smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Cc1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4c(F)cccc4Cl)c3[nH]2)CC1 1355372 LULKNFODJWEQFD-UHFFFAOYSA-N 480.931 3.304 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4c(F)cccc4Cl)sc3nc2=O)cc1 2201352 QNQQWZRLCLGOCT-UNOMPAQXSA-N 457.914 3.231 0 40 JGAB CCc1ccc(N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S(C)(=O)=O)cc1 3304679 ZFJXAEVBIAUKEM-UHFFFAOYSA-N 450.582 3.381 0 40 JGAB O=C(COC(=O)c1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3506975 FHXMCMGLBQAVHD-UHFFFAOYSA-N 481.368 3.419 0 40 JGAB CCOc1cc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)ccc1OC(C)=O 3637227 QMXMMKMCLKZKOG-WQRHYEAKSA-N 486.347 3.452 0 40 JGAB CCOC(=O)[C@H]1[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4108506 OJSVJSVBTNXCCH-VUMQFKOGSA-N 454.519 3.432 0 40 JGAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCCCN(C)C)c1 6442724 HPTYNMXQQMMLFJ-UHFFFAOYSA-N 480.634 3.436 0 40 JGAB COCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2sc3c(c2c1=O)CCC3 6905253 UBNOALWGASOAJN-UHFFFAOYSA-N 473.576 3.111 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc1ccc(Cl)cc1 8767689 LAAYBXBUMOWANJ-UHFFFAOYSA-N 495.805 3.378 0 40 JGAB CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccccc1 9050638 SDIXSCMJWDVSRD-QFIPXVFZSA-N 479.606 3.396 0 40 JGAB COc1ccc(NC(=O)CN2CCC(C(=O)NC3CCN(Cc4ccccc4)CC3)CC2)c(OC)c1 9071220 BLRXWVNSQWWJPW-UHFFFAOYSA-N 494.636 3.135 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nnc1-c1ccccc1O 9189681 DXHUGHUKMUGFRP-UHFFFAOYSA-N 480.594 3.070 0 40 JGAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9315676 HUZGRPYHNZKHBQ-UHFFFAOYSA-N 481.998 3.303 0 40 JGAB CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c12 9423592 DGDRHEATDMVOOV-UHFFFAOYSA-N 452.482 3.366 0 40 JGAB CC1CCN(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)CC1 9439059 ZEHRHWIQLUFSNF-FQEVSTJZSA-N 453.564 3.372 0 40 JGAB COCCNC(=S)Nc1ccc(-c2nc3ccc(NC(=S)NCCOC)cc3[nH]2)cc1 9442049 OANMQINHCJONII-UHFFFAOYSA-N 458.613 3.096 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1Cl 9530164 MOVHHMPWEVDPJY-UHFFFAOYSA-N 465.915 3.214 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 9612480 NRPCAWKSQMOVQF-IBGZPJMESA-N 468.604 3.333 0 40 JGAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(c2nc3ccccc3o2)CC1 9671254 INYGVEBCFJLNQG-GOSISDBHSA-N 498.605 3.055 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)CC1 9724913 BFKKEGRGSFOLNQ-UHFFFAOYSA-N 465.579 3.122 0 40 JGAB CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2c1=O 9782723 QOPQEXBIBPRAFV-UHFFFAOYSA-N 454.552 3.233 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)NC(c1ccccc1)c1ccccc1 9793824 GVUHXWWPRXRCEN-UHFFFAOYSA-N 483.615 3.100 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1c2ccccc2OC[C@@H]1c1ccccc1 9798932 JSDRRNZGZZYRLT-XMMPIXPASA-N 494.569 3.253 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3ccccc3Cl)cs2)cc1 9828629 DCOXVKSGMOSFCO-UHFFFAOYSA-N 451.957 3.465 0 40 JGAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(C)CC2)c2cc(Cl)ccc23)cc1 9829991 AMGMSJOJSUETEC-UHFFFAOYSA-N 470.986 3.078 0 40 JGAB CCN1C[C@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)Oc2ccccc21 9933162 XEMIHEHLZLGTFK-NRFANRHFSA-N 471.623 3.142 0 40 JGAB Cc1sc2nc(CN3CCN(C(=O)c4cc(Cl)c5c(c4)OCCCO5)CC3)[nH]c(=O)c2c1C 10277557 VKFDYDUREKNUKZ-UHFFFAOYSA-N 488.997 3.374 0 40 JGAB O=C(NC1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1)c1ccccc1 10781097 ZRCNOAQTSLVYJB-VWLOTQADSA-N 455.558 3.449 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 12526270 CCFCNNOMIWYHTR-UHFFFAOYSA-N 487.603 3.336 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1 12642784 RCTCJKIZGJFARM-QFIPXVFZSA-N 471.579 3.038 0 40 JGAB COc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 12647858 FQTHKTIZAFOFOM-HNNXBMFYSA-N 471.501 3.048 0 40 JGAB O=C(Nc1cc2c(cc1Cl)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12818844 WBGUEMGQJWDSEK-UHFFFAOYSA-N 494.953 3.269 0 40 JGAB C[C@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C[C@@H](C)O1 12883304 FSVZPWKXBXPVMH-GASCZTMLSA-N 456.486 3.433 0 40 JGAB COc1ccc([C@H](CNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)N2CCCCC2)cc1 12925396 KIXSAUMGVXWNCL-NRFANRHFSA-N 468.627 3.358 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 12978015 PGONKPFCSGIGCA-OAHLLOKOSA-N 463.987 3.438 0 40 JGAB O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1cccc(I)c1 12988192 OZKHIJUOBYZWRC-UHFFFAOYSA-N 456.324 3.429 0 40 JGAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 12991153 ABYQMUHOFBDNKZ-CLOONOSVSA-N 467.497 3.118 0 40 JGAB CCCCN(C(=O)CN1CCC[C@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13058629 KUUDGQCZMXVIRH-IBGZPJMESA-N 481.622 3.199 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1 13150770 WAURPAZAKAXOIR-HSZRJFAPSA-N 478.940 3.017 0 40 JGAB Cc1oc2cc(OCC(=O)N3CCN(c4ncccn4)CC3)ccc2c(=O)c1-c1ccccc1 13571452 JIJDUCJZSKFOMP-UHFFFAOYSA-N 456.502 3.286 0 40 JGAB biogenic O=C(N[C@@H]1CCc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14374137 MXYPXLXJELOIOI-OAQYLSRUSA-N 450.516 3.311 0 40 JGAB CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccc(OC)c(OC)c2)cc1 15307387 LMAQYVXQFQUNLG-IZHYLOQSSA-N 484.530 3.171 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCCC1 15791399 UGDHUENUFHRAPW-UHFFFAOYSA-N 457.596 3.059 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cc(C)ccc4OC)n3n2)cc1OC 17026523 YAHDOKVMMUVNHR-UHFFFAOYSA-N 488.591 3.313 0 40 JGAB O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 18013139 XDNMTPHQIAGLLR-UHFFFAOYSA-N 452.532 3.148 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935526 FGZYCZTUHAAPGY-HNNXBMFYSA-N 452.960 3.389 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1-c1nc(C(C)C)no1 21150986 CZYZBNUHEXFWDS-UHFFFAOYSA-N 472.567 3.388 0 40 JGAB Cn1c(CCC(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)nc(=O)c2ccccc21 21977610 UHCHBOMTVQCOQX-UHFFFAOYSA-N 463.563 3.465 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4cccc5cccc3c45)cc2)n1 22519261 XCTMHRBFPBJYSR-UHFFFAOYSA-N 473.514 3.338 0 40 JGAB CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl 23144578 XWGDFOHJKUAOHL-UHFFFAOYSA-N 460.961 3.153 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)NC1CCN(C(=O)c2ccoc2)CC1 24439939 BHDSJNDRGSZXDD-UHFFFAOYSA-N 457.346 3.024 0 40 JGAB Cc1oc(-c2cccs2)nc1CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24469802 JIECLYYJOBGENB-UHFFFAOYSA-N 459.572 3.031 0 40 JGAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)CCc4nc(-c5ccncc5)no4)CC3)n2)cc1 24822925 AGQWTFZOZXPCEI-UHFFFAOYSA-N 487.564 3.200 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN(C(=O)c2ccc(C)cc2)C1 24913395 RQBNQYBMTWNXSI-JOCHJYFZSA-N 483.634 3.467 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c3nc(C)nn23)NC(=O)N[C@H]1c1ccc(C)o1 25671633 GURQOUJJZKHLNI-IBGZPJMESA-N 478.534 3.451 0 40 JGAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)CC1 26099377 UODOOKROQRECID-UHFFFAOYSA-N 455.599 3.457 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 28943342 IRCBSFKPOXNFBQ-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB COc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 30755169 UURRKVNBVRLZGW-HSZRJFAPSA-N 458.624 3.419 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)Oc2ccccc21 30853502 CSKPTAZVQPXPRF-HSZRJFAPSA-N 470.522 3.248 0 40 JGAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296808 LOMZJYNLDHOSER-UHFFFAOYSA-N 473.577 3.500 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 38755522 YRIVFKSIELTXNW-NRFANRHFSA-N 458.580 3.476 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2CCCc1ccccc1 56952834 VZFCZXXHTIPKBY-UHFFFAOYSA-N 493.011 3.032 0 40 JGAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccccc4)CC3)c12 57063925 UQIXTIVUVAPNJG-UHFFFAOYSA-N 464.566 3.433 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)=O)c3)c2=O)c1 57426857 JODOIRSAAZTLKW-UHFFFAOYSA-N 463.515 3.123 0 40 JGAB CCCC(=O)NC[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1 58224891 LVHNWTPCUQWIKS-IBGZPJMESA-N 457.596 3.280 0 40 JGAB COc1ccc([C@H](CNC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)N2CCCC2)cc1 62370335 JLWCKBFGBQURRB-VWLOTQADSA-N 493.652 3.415 0 40 JGAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)N1CCN(Cc2ccccc2)CC1 67218100 KVTJAXHAHWGMNZ-UHFFFAOYSA-N 495.004 3.212 0 40 JGAB CC/C(Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 101034540 QLBLUOXMMDTFRD-FMQUCBEESA-N 459.506 3.152 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)nnc1N1CCOCC1 103315576 KIICOQHWFMTKQR-MRXNPFEDSA-N 463.563 3.443 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 113964874 JLSOLARLKFCDES-UHFFFAOYSA-N 494.013 3.306 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)n2)cc1 222611306 RNWRGVXMRAQKIB-UHFFFAOYSA-N 462.553 3.246 0 40 JGAB C[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222671200 UXEOJNNCEREUFP-LBPRGKRZSA-N 459.351 3.408 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223006194 VGWFWBLMXAKFIH-XMMPIXPASA-N 481.618 3.322 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223052807 FQMASIGUKMNHIL-XMMPIXPASA-N 481.618 3.322 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223678779 PKWXOAHIKLXLPS-IAGOWNOFSA-N 484.363 3.167 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccccc2)cc1OC 223848127 IFVUQBBGXULSHQ-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c1 225003135 SYEZTAWGACPZFO-UHFFFAOYSA-N 457.596 3.012 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccc(C)cc1 225054743 IZGCNWAWXFEJEQ-UHFFFAOYSA-N 460.596 3.306 0 40 JGAB COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225663530 GWJDRWOXGMUZJD-FQEVSTJZSA-N 489.638 3.038 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 225783740 DFWHUIFCEGMUTG-UHFFFAOYSA-N 496.010 3.228 0 40 JGAB CN(C(=O)c1ccn(C(F)F)n1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257223283 DWQRRGMKKRPUHM-ROIPOKNBSA-N 463.525 3.348 0 40 JGAB Fc1ccccc1Oc1nccnc1[C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 257304179 SKKAKPCCSSGPNK-GOSISDBHSA-N 450.518 3.414 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260761228 SSLYHFVPAPPNTO-HXUWFJFHSA-N 473.639 3.265 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260774651 XZASLVNMICZXQJ-HXUWFJFHSA-N 473.639 3.265 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261008322 SYSYBGWJJPMRBG-MSOLQXFVSA-N 480.030 3.438 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 408660604 UTDXWMGQADESRT-HNNXBMFYSA-N 459.296 3.187 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 409312756 MGMUUDZQHDEAAZ-UHFFFAOYSA-N 494.455 3.113 0 40 JGAB COCOc1c(OC)cc(OC)c2c1O[C@@H](CC[C@H](C)[C@H](OC)[C@H](C)[C@H](CO)OC)[C@@H](C)C2=O 514278457 YUAHLBULSCMHCH-NIAMAFNISA-N 484.586 3.341 0 40 JGAB in-vitro COCC(=O)N1CCCC[C@H]1C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1 585263328 BYIVBGOYTCDMCP-SFHVURJKSA-N 472.615 3.027 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1cc(C)cn1 585273171 AWNFVPGEPJKKKQ-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB O=S(=O)(c1cnc[nH]1)N1CCO[C@@H](c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)C1 2037835900 GMTMBRWNHPTZCG-LJQANCHMSA-N 482.591 3.358 0 40 JGAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N[C@@H](C)C(=O)O)ccc21 2037940772 KGVIDKHFPULGEV-SFHVURJKSA-N 459.587 3.188 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ncccn3)Cc3ccccc31)N2Cc1cccnc1 2037946930 FPBOIMJSYUDPDY-RPWUZVMVSA-N 470.577 3.304 0 40 JGAB COCCNC(=O)[C@H]1C[C@@H](NCc2cccc(Cl)c2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241969 XJQYJXULJQYJPJ-KKSHJYNMSA-N 468.985 3.116 0 40 JGAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@@H]4CCCC[C@@H]43)C2)cc1 1265383 DAUVYRVRJKOXOX-UEXGIBASSA-N 463.600 3.447 0 40 JGAB O=C(CSc1nnnn1-c1ccccc1)Nc1ncc2c(n1)C[C@@H](c1ccccc1)CC2=O 2341673 JTXNEBMASZBIGN-MRXNPFEDSA-N 457.519 3.096 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)nn1-c1ccccc1 3563402 IXUCYOFXMRJPHA-UHFFFAOYSA-N 484.512 3.274 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1 3669749 MRMURVQZLMRWPN-UHFFFAOYSA-N 471.593 3.281 0 40 JGAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1 6193407 TUPSEXYPENXWQK-UHFFFAOYSA-N 456.568 3.068 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(O)c1 6501102 ZRYICOVXMIPQKR-FQEVSTJZSA-N 466.542 3.208 0 40 JGAB CNS(=O)(=O)c1cccc2c(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cccc12 8892214 UMJHBMJUIZYMMZ-NRFANRHFSA-N 467.547 3.488 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2cccnc2)cc1 9006521 IRQXKIJWJMHYRU-QFIPXVFZSA-N 486.546 3.061 0 40 JGAB CCn1c(=O)c(-c2csc(NCc3ccccc3OC)n2)c(N)n(Cc2ccccc2)c1=O 9173186 DDGAUPALOVYBTM-UHFFFAOYSA-N 463.563 3.405 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)C[C@H](C)O1 9283750 SSBRWNPSTGKHOP-KBPBESRZSA-N 454.342 3.466 0 40 JGAB CCn1c(CCC(=O)N[C@@H](c2ccccc2)C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9318268 WAAJKMKSISFBCP-SANMLTNESA-N 496.633 3.277 0 40 JGAB 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COc1cccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c1 222536895 AEWDMSKRKVFSJG-OAHLLOKOSA-N 452.960 3.421 0 40 JGAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)CCCC2 222982644 PICKODMHZKLKKC-IBGZPJMESA-N 455.624 3.134 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222987995 HXWGYYMOSZDEJB-GOSISDBHSA-N 480.030 3.294 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223628428 RTJWJNIGMMXYQZ-FQEVSTJZSA-N 473.639 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCOC1CCCC1 223764692 XIHQPHJNJUTTDD-UHFFFAOYSA-N 452.617 3.268 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3)cc2)cc1OC 223925366 XCGNUPMTMLFRCU-UHFFFAOYSA-N 470.547 3.338 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224107789 YVPPKQKKKFQRLW-FQEVSTJZSA-N 466.003 3.050 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224150858 JTQRGEROECBQPY-JOCHJYFZSA-N 459.612 3.013 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224584118 CCFNKPJXWWDCGW-XPWALMASSA-N 467.610 3.216 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 225496649 VDGFBHLWTMVEIZ-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225525328 BKZQUOGJTLTCJI-CQSZACIVSA-N 473.580 3.428 0 40 JGAB CCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1 257209926 BSLFQTLSEAMBCR-RUZDIDTESA-N 489.016 3.356 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260727246 ITRDZHPPEQQBSV-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260992315 QDUJTPKSAWWYKW-CVDCTZTESA-N 489.638 3.183 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 408586822 CBAKJOWJELLMDY-KRWDZBQOSA-N 496.004 3.237 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1 408588578 DDZRMTFNFZFDRE-JOCHJYFZSA-N 485.650 3.452 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1 408589279 DNVGVHAXKYFCPM-LZYBPNLTSA-N 475.295 3.404 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 408601681 BFVJMWKDOSNIPK-UHFFFAOYSA-N 464.540 3.065 0 40 JGAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 408629513 CNEFIJHCJFXHNO-UHFFFAOYSA-N 455.502 3.129 0 40 JGAB Cc1cc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408658371 NZWAUYFSDSAUMA-GGQCSWEMSA-N 496.350 3.903 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2 408706284 ZGOXFMQXPYZLLZ-UHFFFAOYSA-N 488.990 3.414 0 40 JGAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC 409123866 FGQCNTPFFVBTFE-VVBXCHJUSA-N 468.959 3.421 0 40 JGAB O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1)N1CCOCC1 409231393 CUWIZPIZHADVED-JAIQZWGSSA-N 490.343 3.324 0 40 JGAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCOC)S(=O)(=O)c1ccccc1 409305988 XYGPDVQTPJUHBF-UHFFFAOYSA-N 495.601 3.459 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCCn1ccnc1C 585281478 JREVEPOGYUOIPB-NSOVKSMOSA-N 495.620 3.354 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCC[C@H](O)C3)ccc2OCCCCCN1 643575309 HNLDTLLBGJNGRT-SANMLTNESA-N 493.648 3.284 0 40 JGAB Cc1nc(C(=O)Nc2cc(F)c(N3CCCCC3)c(F)c2)nn1-c1n[nH]c(C(F)(F)F)n1 1137852418 YYAHEDMUSRIUOY-UHFFFAOYSA-N 456.379 3.233 0 40 JGAB COc1ccc(-c2coc3cc(OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC)ccc3c2=O)cc1OC 2060999974 HDZUBWCVYOZQMV-ZIAGYGMSSA-N 456.447 3.349 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 3329902 OCJUOZHJASSREC-UHFFFAOYSA-N 496.463 3.129 0 40 JGAB COC(=O)c1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OC(C)(C)C)cc1 4112442 NWQZSXJTPDQDFV-VVMIZEJSSA-N 462.539 3.196 0 40 JGAB O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1 4260273 KNRDTYXYAFJYQC-LEWJYISDSA-N 457.530 3.054 0 40 JGAB biogenic,in-vitro CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 4388751 VAHYZGFMFPIBCV-HNAYVOBHSA-N 488.639 3.127 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)C1 9663914 GLZSTRXGODQVLJ-QZTJIDSGSA-N 471.579 3.107 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9723288 MPAZYENLCFOXOS-GOSISDBHSA-N 471.604 3.083 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1C 9744537 KBRAKQWQGSUOQS-HXUWFJFHSA-N 461.559 3.131 0 40 JGAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1 9744563 NMRJVZULWFDVFS-IBGZPJMESA-N 461.559 3.131 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(F)c2)c(C)c1 9746082 PSSYWTICKBSGEP-NRFANRHFSA-N 475.586 3.439 0 40 JGAB COc1ccc(CNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1 9831245 BYELCGBECVONON-UHFFFAOYSA-N 467.529 3.350 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O 9844458 UQUDEOIXQZAVQV-UHFFFAOYSA-N 478.368 3.050 0 40 JGAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(OC)c(OC)c(OC)c1 9892458 FFJXKYNTPXBEJJ-HXUWFJFHSA-N 451.483 3.240 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2cc(C)cc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973766 VERUCOSMOVNMSF-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB O=C(NCc1ccc(OC(F)F)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10867968 ASMPINRAKRRRHV-UHFFFAOYSA-N 470.402 3.277 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 11335698 CNSCLMJMHVDFTG-QGZVFWFLSA-N 487.578 3.312 0 40 JGAB Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11865610 JXHDLHVFDBZEDL-LJQANCHMSA-N 499.564 3.404 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc(OC)cc3OC)CC2)cc1 12768803 YOUCYLQHNBTAJG-QHCPKHFHSA-N 488.606 3.477 0 40 JGAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 12776183 CLNUPIAMDRIXHR-RDGATRHJSA-N 495.576 3.077 0 40 JGAB CC(=O)Nc1cccc(NCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C 12813288 FRHNAZZVNDCPHV-UHFFFAOYSA-N 458.584 3.487 0 40 JGAB CCOc1cc(Br)c(CC(=O)NCc2ccccc2CS(=O)(=O)NC)cc1OCC 12896254 UOBAMWYTKNRGKQ-UHFFFAOYSA-N 499.427 3.155 0 40 JGAB COc1cccc(NC(=O)CN(C)c2cc(Cl)nc(N(C)CC(=O)Nc3cccc(OC)c3)n2)c1 12902906 ZIGXDIQHNPTBAX-UHFFFAOYSA-N 498.971 3.297 0 40 JGAB C[C@@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N1c2ccccc2NC(=O)C1(C)C 12937703 PLTXUQYLCDENSG-OAHLLOKOSA-N 466.490 3.116 0 40 JGAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCC(=O)Nc1cc(C)on1 13015842 IWFDVZZNMXZJJI-UHFFFAOYSA-N 458.462 3.161 0 40 JGAB CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13028933 ZJBSGRUIAOXHLN-QHCPKHFHSA-N 451.571 3.125 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 13164740 WYHNUMRURSHHIZ-DCFHFQCYSA-N 485.496 3.349 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13508290 XIGLELOOXUVMNX-HSZRJFAPSA-N 481.553 3.165 0 40 JGAB O=C(Nc1nc2ccccc2[nH]1)[C@@H]1CCCN(C(=O)[C@@H]2CS[C@H]3c4ccccc4C(=O)N32)C1 13690259 OAHGMYYGRBDOPI-OTURYTIQSA-N 461.547 3.010 0 40 JGAB O=C(c1cccc(Br)c1)[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1ccccc1=O 13880098 WZLDYZNXPQSTGA-HSZRJFAPSA-N 494.389 3.379 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 15538005 FVOJMLHUAHISJN-UHFFFAOYSA-N 489.619 3.439 0 40 JGAB CC1(C)OC(=O)C(Cc2cccc3ccccc23)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)O1 15970645 LCGNVCPXTKLXJX-KNQAVFIVSA-N 486.568 3.486 0 40 JGAB biogenic Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)c1C 16644550 WJLDOKXKCFVCAP-FQEVSTJZSA-N 459.587 3.192 0 40 JGAB COc1cc(/C=c2/sc3nc(-c4ccccc4)nn3c2=O)cc(Br)c1OC(C)=O 16805606 HKBXJPJCVMWRSY-MHWRWJLKSA-N 472.320 3.062 0 40 JGAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)c3ccccc3)cc2)cc1OC 18197910 WLRTUUZHHQZEET-UHFFFAOYSA-N 454.504 3.117 0 40 JGAB O=C(Nc1ccc(Cl)cc1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 20109249 QKYDLMYNNGGSED-UHFFFAOYSA-N 498.967 3.319 0 40 JGAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n12 20275399 XMKMMFIVTQVXCG-KBRSMEMGSA-N 475.353 3.166 0 40 JGAB COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)c1 22292253 KJNWGFAHNAZRDI-UHFFFAOYSA-N 487.047 3.205 0 40 JGAB COc1ccc(COC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC 22573333 VTKKCNOAWJNBFN-FQEVSTJZSA-N 454.489 3.422 0 40 JGAB C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2F)CC1 22848708 RQPHQYJSDYCIGH-KRWDZBQOSA-N 480.506 3.448 0 40 JGAB O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 24956639 UISFJYRMDDPHRD-JXMROGBWSA-N 453.333 3.135 0 40 JGAB O=C(O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)c(Br)s1 32587670 KXBKZUZFUCDIJN-UHFFFAOYSA-N 481.777 3.500 0 40 JGAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32843319 BZZGRJYEYGCRTK-SFHVURJKSA-N 450.514 3.352 0 40 JGAB O=C(NCc1ccccc1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 34868943 JAWLODZBNDXUEG-UHFFFAOYSA-N 453.539 3.267 0 40 JGAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(OC)c(OC)c3)nnc12 35528720 YUPWXWIBFMFSJC-UHFFFAOYSA-N 455.540 3.494 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689609 PBRJOKZXNJAADV-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl 102825130 DKKBNVSONYOQDW-WLJFKGHSSA-N 496.972 3.377 0 40 JGAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccc(OC)cc2)n1CC 108023508 ZCGQDWQOFZJUAW-FQEVSTJZSA-N 497.621 3.372 0 40 JGAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Br)cc1 139107930 NVSKQIPLSYFQCZ-HUUCEWRRSA-N 474.359 3.366 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222429514 KYTOAEGODKPFJP-OAQYLSRUSA-N 477.602 3.232 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222507515 KBCGDHZHRUCBCS-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB C[C@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222919907 BFFRNDKKTVFHRO-CQSZACIVSA-N 457.930 3.122 0 40 JGAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223197004 IXOQMYJGALGDPG-RPWUZVMVSA-N 491.617 3.265 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223586074 RHPOAMMGOGWJSN-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223740443 CNORLVGPBUQYFF-SFHVURJKSA-N 480.030 3.276 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccccc3C(C)C)C2)cc1 223779493 DJEYREPXOAMLKL-LJQANCHMSA-N 460.596 3.415 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223809574 MHARGSJOBDBHTA-FQEVSTJZSA-N 471.623 3.237 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCOCC1 224084968 DXXBVKNXBGNWHZ-UHFFFAOYSA-N 476.605 3.200 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224343236 KDJOJXVONYNAOM-UHFFFAOYSA-N 460.596 3.477 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224645618 FRKNWMTYUHDKTF-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COCCN(C)C)C[C@H]23)cc1 257299560 RQNZUIAHWUGVEY-TWJOJJKGSA-N 451.611 3.090 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 408597422 ZAVNADZRFGKIJD-UHFFFAOYSA-N 478.014 3.098 0 40 JGAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)C1=O 408600898 GTMSEQMXTIWETK-FNHQQPGVSA-N 465.524 3.404 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408645224 KIVGBNPLWXUZSB-CYBMUJFWSA-N 465.289 3.315 0 40 JGAB CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)CC1 409123919 JBPVVFREFZORAU-UHFFFAOYSA-N 479.518 3.403 0 40 JGAB COc1ccccc1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409388688 NEBKMHAVRCHQTM-UHFFFAOYSA-N 498.601 3.262 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(C)cc2)C1 585287531 OAKZZHCIOIKZPC-FPNNDXFKSA-N 466.622 3.358 0 40 JGAB CCc1c(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)[nH]c2ccc(C)cc12 643564222 ZLWRTZSNXJPZFF-PMACEKPBSA-N 496.652 3.471 0 40 JGAB COc1ccc(C(=O)[C@H](NCCc2ccc(OC)c(OC)c2)c2oc(C)cc(=O)c2O)cc1 1547139256 RALHXAKPTZQNOC-QFIPXVFZSA-N 453.491 3.436 0 40 JGAB biogenic COc1ccc(CNC(=O)[C@@H]2CCC(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1 1615154724 GFZYXWMHWCJPFJ-QHCPKHFHSA-N 481.593 3.301 0 40 JGAB COc1cc2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC)cc3)coc2cc1OC(=O)[C@H](C)OC 2060997149 JDVXDRPRRZOKFZ-KGLIPLIRSA-N 456.447 3.349 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1cccs1 1209238 HYPANMPTSLAKPX-OVHOFWQVSA-N 479.377 3.215 0 40 JGAB CCOc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1OC 1317699 JQZJLTKTIBWBKR-ZWOKBUDYSA-N 454.470 3.363 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(CC)C3)cc1 3007060 JWRNWRICHDWXLE-UHFFFAOYSA-N 492.667 3.288 0 40 JGAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O 3593325 VZKFXAFJHYUZPW-LJQANCHMSA-N 450.720 3.186 0 40 JGAB COc1cc(-c2noc([C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc(OC)c1OC 8605286 PBWMZVWBTOIQJX-CQSZACIVSA-N 453.451 3.054 0 40 JGAB COc1ccc(/C=C/C(=O)OCc2nc(-c3ccccc3)oc2C)cc1S(=O)(=O)N1CCOCC1 8704702 KVLBNMCSHQPGPL-PKNBQFBNSA-N 498.557 3.436 0 40 JGAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccc2c(c1)OCCO2 8777471 VQAYMYYQBZUZTO-UHFFFAOYSA-N 471.513 3.172 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cc2coc3cc(OC)ccc23)c(=O)[nH]c1=O 8878252 CZFOUEHBYXEPII-UHFFFAOYSA-N 466.494 3.043 0 40 JGAB COCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21 9119881 JTNALJURIPLQFI-UHFFFAOYSA-N 474.608 3.198 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(N2CCCCC2)n1-c1ccccc1 9204149 YTBIMGXEQNTYGH-UHFFFAOYSA-N 469.592 3.194 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 9234064 LQCJAVIALHPXGS-XLIONFOSSA-N 485.968 3.314 0 40 JGAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9477736 TUNXMKPDKVAEJY-QFIPXVFZSA-N 484.599 3.000 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9495762 UWOFJHDFDOYKPG-NRFANRHFSA-N 489.981 3.034 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 9518941 IBNYQXPSRRUKLT-UHFFFAOYSA-N 496.365 3.258 0 40 JGAB COc1ccc(CCNC(=O)CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 9601643 SIEVYMICMGWCQL-UHFFFAOYSA-N 457.546 3.021 0 40 JGAB COc1cccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3nnnn32)c1 9668764 WDDPQIBRFFVMEF-LJQANCHMSA-N 456.890 3.280 0 40 JGAB Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)c(C)c1 9678005 JDMRTJZUWRDGBS-UHFFFAOYSA-N 457.332 3.439 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)CC2)cc1 9715377 XXVPLACXOZESPQ-UHFFFAOYSA-N 493.010 3.324 0 40 JGAB O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9742510 BPPCATSWSRXERZ-FQEVSTJZSA-N 483.564 3.152 0 40 JGAB CCOc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCC1 9957408 XLLZDRVCSAYUSN-OAHLLOKOSA-N 479.986 3.280 0 40 JGAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 12296442 QRLCATAVPBJZDI-SQKGIWRMSA-N 465.635 3.291 0 40 JGAB biogenic O=C1C[C@@H](C(=O)Nc2ccc(F)cc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12407319 UKVYSHRQJCZNBG-HXUWFJFHSA-N 475.524 3.433 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12485828 FPJBETFKEONXJX-RCZVLFRGSA-N 475.545 3.075 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12727561 MNADCDAQURGHPW-CJZRDCOESA-N 490.535 3.152 0 40 JGAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12742012 LLOHAFSCZPQOMB-FNORWQNLSA-N 490.935 3.255 0 40 JGAB O=C(NOCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12774642 HPBUIEVPHKYRMO-MRXNPFEDSA-N 453.358 3.098 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(C/C=C/c2ccccc2)CC1 12897438 NJFVLQIKBBEQJX-QPJJXVBHSA-N 497.539 3.111 0 40 JGAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1ccc(Cl)cc1 12910846 IXEFYVSBHOFNCL-KRWDZBQOSA-N 488.787 3.379 0 40 JGAB COC(=O)c1ccc(OC)cc1OC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 13141586 RNIQPQRKWHNETG-NRFANRHFSA-N 459.454 3.295 0 40 JGAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C)C(=O)NC2CCCC2)cc1 13502516 UGLLLHYRDJLNTR-LJQANCHMSA-N 476.581 3.133 0 40 JGAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1Br 14094377 KOAIDIZLTXQLPP-UHFFFAOYSA-N 493.423 3.483 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)N3CCC(C(=O)N4CCCCC4)CC3)[nH]c(=O)c2c1C 14183372 DHXKGTRRKQEQKE-MRXNPFEDSA-N 476.668 3.474 0 40 JGAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16012008 CZCQELFKRQWPNU-UAKAABGRSA-N 480.362 3.443 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc(F)cc1F)Nc1ccc2nc(N3CCOCC3)sc2c1 19604222 BEELLTYWOXOJDA-UHFFFAOYSA-N 496.561 3.108 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 20714470 UOMRFWBLXDABTO-UHFFFAOYSA-N 476.533 3.375 0 40 JGAB COc1ccc([C@H](CNC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)N2CCOCC2)cc1OC 22702679 WZFRKVMIAKKOOR-IBGZPJMESA-N 469.582 3.299 0 40 JGAB COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3nc(C)cs3)s2)CC1 23139928 OPRIQSYMUIJTLO-UHFFFAOYSA-N 462.626 3.369 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1OCC 23533557 ZXADCBBOHUGOML-UHFFFAOYSA-N 482.512 3.188 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@@H]1CN(Cc3ccccc3)CCO1)n2CC 24336157 MYAUICQAAUCNAD-OAQYLSRUSA-N 496.633 3.342 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)OC)c(Cl)c1 28208206 XRCLDYCFMLEYOO-UHFFFAOYSA-N 454.932 3.175 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 28296206 CWBBQNXBSQLSKD-YWFITGJYSA-N 486.496 3.018 0 40 JGAB Cc1nc2ccccc2nc1COC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 32876712 WHYAJCANEXALMY-HZPDHXFCSA-N 455.536 3.093 0 40 JGAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@H](C)c1cccc(OC)c1 32927268 RYSVZQGLHUEXJP-QGZVFWFLSA-N 496.029 3.391 0 40 JGAB C[C@@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N1CCC2(CC1)NC(=O)NC2=O 33229535 LFKCNMJWDDRVFU-ASXFNGKXSA-N 451.567 3.122 0 40 JGAB CC(C)Cc1ccc([C@H](C)NC(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1 34878688 CAAOKHYTUWERCA-IBGZPJMESA-N 490.695 3.186 0 40 JGAB CCOC(=O)[C@H]1CCCN([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(CC)nn3c2O)C1 36370452 SSNCNQFMGATLDT-HNAYVOBHSA-N 474.583 3.441 0 40 JGAB O=C(NC[C@H]1CCCN2CCCC[C@H]12)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 36569366 QRLCATAVPBJZDI-MPDZVGHASA-N 465.635 3.291 0 40 JGAB biogenic Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1 57270724 HWOCWSOQTJOEKE-UHFFFAOYSA-N 482.588 3.493 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 67288920 GOJSBEAZNIHINK-OAQYLSRUSA-N 453.520 3.323 0 40 JGAB COc1ccc([C@@H]2Nc3onc(C)c3[C@H](c3ccc(OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1 72332967 RHUMYSNAJCPLIW-SFTDATJTSA-N 490.516 3.336 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 222911553 FYSILUYHIDXOHJ-KRWDZBQOSA-N 480.030 3.222 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223730308 OGEBHSHAXAXDEF-FQEVSTJZSA-N 471.623 3.237 0 40 JGAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224065256 UMGNKHQQGBXWQZ-DEOSSOPVSA-N 487.666 3.382 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224997606 POKVIZYIFUSYKU-HUVFLSCGSA-N 479.621 3.236 0 40 JGAB CCc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225165154 PFJOHVOIQUTGAD-UHFFFAOYSA-N 460.596 3.170 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225435376 KVENYAOKWXQMMQ-FCHUYYIVSA-N 487.666 3.444 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225509558 OVQUHSFUONCRRR-HXUWFJFHSA-N 478.574 3.051 0 40 JGAB COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC(C)C)cc1 225677945 URRRELNUFWBLOJ-GOSISDBHSA-N 465.550 3.013 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1I 225816136 IOKFKJBZICVIAQ-UHFFFAOYSA-N 471.367 3.453 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)n1 226051251 FIASBFBBIYJNRL-UHFFFAOYSA-N 480.590 3.491 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 226067670 USWHISBNBNXDDE-UHFFFAOYSA-N 482.986 3.494 0 40 JGAB COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]21)C(=O)OC4 253374243 LQLBJBHPDHBGLH-WCONVEOFSA-N 476.566 3.095 0 40 JGAB endogenous,in-man COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CCSC)NC(C)=O)CC[C@@H]3O[C@H]21 257250665 JNLSOLGTIZXOTH-PZPBNIOOSA-N 476.639 3.419 0 40 JGAB O=C(NCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)c1nc2ncccn2n1 257332904 XZHHNWRHYPXGCU-QGZVFWFLSA-N 498.469 3.017 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260751146 PSACPHMEGUUCEW-HXUWFJFHSA-N 489.638 3.102 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 260843149 OCGNNTUAHNETNC-MGPUTAFESA-N 462.568 3.277 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260898639 DNSBYOIITAPXFU-REWPJTCUSA-N 473.639 3.338 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)cc1Cl 408584353 OPOYDROHONOZBA-UHFFFAOYSA-N 465.959 3.346 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)c(Cl)c1 408637108 XTBQMHNHJDOVAB-UHFFFAOYSA-N 477.764 3.045 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1C 408661923 WLMJXGIZDOKHGK-OAHLLOKOSA-N 478.332 3.285 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 408662658 XHSLURDUESTZSB-HNNXBMFYSA-N 474.897 3.060 0 40 JGAB CCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408991551 QHTUBDZTGFENMQ-SFHVURJKSA-N 486.375 3.097 0 40 JGAB COc1ccc(NC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376697 CTJQGANCVILVAP-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB O=C(COc1cc(F)ccc1F)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555743 GOJOZADGGOUUSG-WXVAWEFUSA-N 493.510 3.162 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 2189631 QBUQVPRTJSVRPY-LJJBLSSYSA-N 478.570 3.291 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 3194179 GNWSXZIKOJHTGL-SFHVURJKSA-N 493.632 3.190 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)sc2c1CCCC2 3314335 VYGLGIMMAVSSNR-UHFFFAOYSA-N 472.563 3.332 0 40 JGAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)NC[C@H]2CCCO2)cc1 3335385 BHAVQAQRYJCOON-GTBBCORBSA-N 479.558 3.496 0 40 JGAB NC(=O)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 3365076 YACZDOWXHHZBDW-UHFFFAOYSA-N 460.357 3.237 0 40 JGAB CCCCS(=O)(=O)Nc1ccc2c(c1)c(C(=O)OCCOC)c(C)n2S(=O)(=O)CCCC 8715858 OPNVAHZHFAVIAJ-UHFFFAOYSA-N 488.628 3.273 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccco1 9049115 JNXMIXTVFPYWHI-NRFANRHFSA-N 467.547 3.044 0 40 JGAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 9118681 UCCDSKRWOJQSJU-UHFFFAOYSA-N 464.595 3.418 0 40 JGAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccccc2)c1 9508441 UMVNBSBYNXCZPI-HXUWFJFHSA-N 450.564 3.429 0 40 JGAB COc1cc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)ccc1NC(C)=O 9516226 FEKYRPNLQZCANG-UHFFFAOYSA-N 455.540 3.439 0 40 JGAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1NC(=O)c1ccco1 9642391 KBJNXXYQKDGURB-UHFFFAOYSA-N 493.585 3.476 0 40 JGAB CCn1c(SCC(=O)N[C@H](C)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9798044 NVNYAOIPDWMKLH-OAHLLOKOSA-N 494.664 3.108 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(Cl)c3)n2)cc1 9844841 ZVOTUIUCPRSRRG-UHFFFAOYSA-N 451.907 3.080 0 40 JGAB 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Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1 14154540 ZKCRPJCVMIUOJK-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14240747 NHIMBDMOVPXFON-CURYZJDOSA-N 491.613 3.032 0 40 JGAB COc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)cc1NS(=O)(=O)c1ccc(F)cc1 14333490 HLZXIYVCGUJLND-UHFFFAOYSA-N 486.525 3.119 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3OC)c(=O)n2[C@H]1c1cccs1 15229542 PMTYRGNOLWMKHE-FUTIHXBWSA-N 496.610 3.160 0 40 JGAB CC(C)C[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024820 JTSKRTIWWUSERX-HSGJQSDISA-N 496.405 3.458 0 40 JGAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](C)NC(=O)OCc3ccccc3)cccc12 16681887 PXOAOHHDGGNECA-INIZCTEOSA-N 455.536 3.391 0 40 JGAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCCc2ccccc2)c2cccs2)cc1 17043112 NNCDMYQXZBBLDR-JOCHJYFZSA-N 470.616 3.437 0 40 JGAB CC(C)CN(C(=O)c1ccc(OCc2cscn2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 19358199 ASZISPPCGULKGP-UHFFFAOYSA-N 471.583 3.113 0 40 JGAB 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CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccs2)no1 222571736 XHDRKSKHUFEBCL-MRXNPFEDSA-N 464.569 3.010 0 40 JGAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(OC)c(I)c2)c1 223135075 HEBAWJHWTUSOEG-NSHDSACASA-N 477.320 3.357 0 40 JGAB Cc1cccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1C 223912160 JHCUJJKPNVARHT-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223978972 MCXAKSOGEFGNLY-XPWALMASSA-N 483.609 3.060 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c1 225153739 KTBZQETXWYXYCZ-JKSUJKDBSA-N 450.557 3.053 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225484863 LDZQHCJNWDWEPI-SIKLNZKXSA-N 499.633 3.333 0 40 JGAB Cc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225996479 IBBUMJWUHZRVQC-UHFFFAOYSA-N 462.019 3.310 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 260926931 VRZYKTRGQTUVAS-VQTJNVASSA-N 473.639 3.347 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 260969477 MFXOCJPJFVNMQC-MOPGFXCFSA-N 494.057 3.481 0 40 JGAB COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 408615355 PHLJGVYYOTUEDZ-UHFFFAOYSA-N 465.531 3.184 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)cc1Cl 408620381 JJKMLLXUFALWGR-GOSISDBHSA-N 450.988 3.498 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408660984 NXSFSSCPCKIIIT-UVPINQTDSA-N 491.382 3.295 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(OC)c1 408670727 XYAIHEXPLMETLL-JOCHJYFZSA-N 488.496 3.093 0 40 JGAB Cn1cnc(S(=O)(=O)N2CCO[C@@H](c3cccc(Nc4ncc(Cc5ccccc5)s4)n3)C2)c1 585262543 PGEGENYSZOASNT-HXUWFJFHSA-N 496.618 3.368 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)c2ccnn2C)CCO1 585283196 CHSVDEAYVAZHBO-SANMLTNESA-N 496.995 3.412 0 40 JGAB CC(C)Cc1cc(CNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)on1 643558200 HJKJWACLFLMPOH-UHFFFAOYSA-N 496.652 3.493 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1CCc1ccccc1)OCCO3 1373992 DHXWDRXUXOLWER-UHFFFAOYSA-N 498.543 3.324 0 40 JGAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)CO[C@H](C(C)C)C4)cc1 1813731 PCWUTKKSSHWMCW-HNNXBMFYSA-N 469.592 3.078 0 40 JGAB O=C(COC(=O)c1ccccc1I)Nc1ccc2c(c1)OC(F)(F)O2 2658779 UPIUVNUMRUXIRW-UHFFFAOYSA-N 461.158 3.408 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCCC2)cc1 8710787 GNMUZMRLOFTRDG-UHFFFAOYSA-N 494.577 3.388 0 40 JGAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 8767283 NJSWEHZOXQFCLR-IBGZPJMESA-N 478.622 3.055 0 40 JGAB COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OC 8768143 KUJIXLDUVZDHPU-UHFFFAOYSA-N 450.362 3.324 0 40 JGAB COc1ccc(CNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 8881367 CUZCHMGAFJPSEP-NRFANRHFSA-N 480.590 3.438 0 40 JGAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 8997776 FUDKGLODQUCWBP-CVDCTZTESA-N 498.605 3.078 0 40 JGAB CCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3 9003954 COPXBKOQQOZIIV-HNNXBMFYSA-N 497.708 3.121 0 40 JGAB CCCCn1c(COc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9283022 OJOUHNPPTWCZEB-UHFFFAOYSA-N 459.568 3.445 0 40 JGAB CCn1c(CCC(N)=O)nnc1SCc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1 9514376 GPZJMZJXCGNSTP-UHFFFAOYSA-N 460.610 3.343 0 40 JGAB CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C(=O)OCC)c1C 9545929 CNUIPOWOXIYATL-UHFFFAOYSA-N 493.582 3.383 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(c2nc3ccccc3s2)CC1 9578405 YNFRCDZLGIVJPT-UHFFFAOYSA-N 487.603 3.142 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1 9666049 IAXSYOUSXFZJEX-HFZDXXHNSA-N 472.501 3.433 0 40 JGAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973946 IVAUWFFSLHGBQS-LEWJYISDSA-N 463.442 3.170 0 40 JGAB COC(=O)C1CCN(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1 11708695 VIOAYPKGGOEXSV-UHFFFAOYSA-N 465.428 3.412 0 40 JGAB COc1ccc(Cl)c2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)CC3)nc12 12345135 BGMCZJFCGDASST-UHFFFAOYSA-N 483.974 3.220 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 12530723 YPLGEJZVRRVJEL-GOSISDBHSA-N 452.536 3.063 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Nc3ccccc3OC)s2)C1=O 12536635 QWHHTQRHGJKDGO-QFIPXVFZSA-N 498.590 3.271 0 40 JGAB O=C(NC[C@@H](c1ccccc1)N1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 12824161 WYMOIODFXVPQNQ-DEOSSOPVSA-N 454.530 3.189 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1 12906543 UTROIRZHOWFCMZ-OAQYLSRUSA-N 458.580 3.042 0 40 JGAB CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1 13063399 VTAXOBJZVKMYAQ-UHFFFAOYSA-N 458.975 3.155 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)cc1OC 13083502 VRECHNXXNFPABO-QGZVFWFLSA-N 492.511 3.151 0 40 JGAB CCc1ccc([C@H](C(=O)NCc2ccco2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13502493 RPKPMYKWTHPICF-RUZDIDTESA-N 475.549 3.119 0 40 JGAB O=c1cc(C(F)(F)F)nc(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH]1 13564893 KDKABHGHBFNFJN-UHFFFAOYSA-N 470.395 3.073 0 40 JGAB Cc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1C 14069421 HDAKXISSKQESSL-GOSISDBHSA-N 456.593 3.103 0 40 JGAB COc1ccc(-c2nn(CN3CCN(c4ccccn4)CC3)c(=S)n2C[C@@H]2CCCO2)cc1 14242260 WUQNBNGQMLNXBR-NRFANRHFSA-N 466.611 3.443 0 40 JGAB Cc1cc(C(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccc(F)cc1 14702759 DONPLZFVASORJB-QGZVFWFLSA-N 476.599 3.298 0 40 JGAB CCCCN(C(=O)[C@H](C)Oc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720171 OMMPBBNOTSMLEW-AWEZNQCLSA-N 481.391 3.138 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 15314439 DWARURJIZMSLKD-RNXZQOMOSA-N 462.612 3.051 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 15594802 PQWMYGDSYMKCJP-UHFFFAOYSA-N 458.536 3.105 0 40 JGAB CCc1cccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccc(C)cn4c3=O)n2C)c1 15859206 DPPGZUWQLAFFNA-UHFFFAOYSA-N 462.579 3.324 0 40 JGAB O=C(NCCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844733 YVHWJFGROFQOFD-UHFFFAOYSA-N 473.595 3.371 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2=O)c1 17100203 MVNNORINCXPYMG-HZPDHXFCSA-N 481.574 3.457 0 40 JGAB COc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1 19938632 FCHFYDCSAICDEA-IBGZPJMESA-N 465.388 3.036 0 40 JGAB CCN(CC(=O)N[C@H](C)c1ccccc1OC)S(=O)(=O)c1ccc(Br)cc1 20014640 SMVSQOOENCFXJB-CQSZACIVSA-N 455.374 3.346 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20019554 FKUZVAHZDHZJCW-HOTGVXAUSA-N 450.557 3.037 0 40 JGAB COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4nnc(C(F)(F)F)s4)CC3=O)c2c1 20259450 FECUDJBLJLFJMJ-LLVKDONJSA-N 453.446 3.077 0 40 JGAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 21283050 FFRKVRBFNAWIGR-AWEZNQCLSA-N 465.472 3.469 0 40 JGAB CN(C)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cn1 22420676 PRRZSJJCKZQVJZ-UHFFFAOYSA-N 468.535 3.362 0 40 JGAB CN(Cc1ccc(Cl)s1)C(=O)Cn1ncc(Br)c(Br)c1=O 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40399364 JFDHTHFUCMTWET-INIZCTEOSA-N 451.870 3.434 0 40 JGAB CSc1cccc(N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1 58218117 XQYANVVPTBDBRH-UHFFFAOYSA-N 454.017 3.031 0 40 JGAB CCn1cc(C(=O)Nc2ccc(OC)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338245 CKIUKGNTSNJMNB-UHFFFAOYSA-N 497.621 3.292 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 67673744 STOPTJOQIQVGNY-UHFFFAOYSA-N 485.468 3.308 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 67689705 JWWHZWCYSUERNA-XMMPIXPASA-N 482.556 3.218 0 40 JGAB CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1 67890401 FIWCUDWIKSXNDB-KEVKATSASA-N 460.565 3.188 0 40 JGAB biogenic,in-vitro O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc(Cl)cc1 72332045 LBTZAIYRVJBTDH-UHFFFAOYSA-N 494.935 3.260 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(C)C)cc2)c(=O)n1Cc1cc(C(C)=O)ccc1OC 96794363 HASUPABLHHTXDL-KEBAUVPJSA-N 479.598 3.465 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1 96931221 YJEQMGOKMQEUDF-LJQANCHMSA-N 454.571 3.348 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)C(C)C)c1 103012885 DHDUDGLZWACJAD-ASXKRPDZSA-N 477.671 3.412 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1 216467723 NFSJBVGGSTVXFF-QGZVFWFLSA-N 456.568 3.050 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccs2)no1 222571803 XHDRKSKHUFEBCL-INIZCTEOSA-N 464.569 3.010 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2cccc(C)c2)no1 222815579 UAHKTYYHROAEOE-UHFFFAOYSA-N 498.605 3.477 0 40 JGAB CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 222960724 CVVFVTIOKYFVKE-QHCPKHFHSA-N 489.638 3.185 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1OC 223139844 VUAKLANJMBQWKN-UHFFFAOYSA-N 482.971 3.135 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)cc1 223347796 VLOASIQXQQTNMQ-UHFFFAOYSA-N 469.951 3.249 0 40 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Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 260811007 LZQOBHBXAZYHIL-LJQANCHMSA-N 473.595 3.089 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 260897560 NBGIOBFAMUJXNW-QGZVFWFLSA-N 461.584 3.487 0 40 JGAB COC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21 409255182 YGZQWJGAXSVCOX-RGVLZGJSSA-N 479.514 3.498 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1Cl 409387812 BOYLMVJAGSKMTR-QGZVFWFLSA-N 496.004 3.237 0 40 JGAB CCc1nnc(Nc2cc(C)nc([C@@H]3CCCCN3C(=O)/C=C/c3c(C)nn(C)c3C)n2)s1 585291659 DWMXPDXSEGJZKX-ZGKFYVQTSA-N 466.615 4.060 0 40 JGAB CCN(CCCc1ccccc1)[C@H](CCc1ccccc1)OC(=O)C[C@](O)(CC(=O)O)C(=O)O 675082799 MVFSDDOXVQNGSG-BKMJKUGQSA-N 471.550 3.124 0 40 JGAB CC(C)C1CCC(CNS(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)CC1 1561363568 LGJRBDPDOXHNCZ-UHFFFAOYSA-N 458.422 3.380 0 40 JGAB COc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2ccc(OC)cc2OC)CCC3)cc1 1565556387 GFYLCVLPOYTEKW-UHFFFAOYSA-N 450.495 3.207 0 40 JGAB 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O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)Nc1ccc(Cl)cn1 9283772 JNAJKKAMFUORRE-UHFFFAOYSA-N 453.813 3.470 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)NCc2ccccc2)n1C 9328076 AGUAUBWVZMLIOC-NRFANRHFSA-N 481.578 3.079 0 40 JGAB CN(Cc1ccccc1)c1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C 9424785 GHSWBSUIHQPJDK-UHFFFAOYSA-N 458.349 3.425 0 40 JGAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1S(=O)(=O)NC1CC1 9470818 UVNWOZXFYBSMQC-UHFFFAOYSA-N 457.596 3.398 0 40 JGAB O=C(CCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(F)cc1 9477629 SNTSDIHDWWDRME-UHFFFAOYSA-N 468.916 3.337 0 40 JGAB C[C@@H](OC(=O)c1cccn1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9510200 XCISNQXLFQRORB-CQSZACIVSA-N 453.948 3.037 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1C 9513071 XPCFHZNKWCULMY-JOCHJYFZSA-N 499.633 3.348 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O)c1ccc2c(c1)OCCCO2 9584329 QPJCGNKDFTZCBY-RDGATRHJSA-N 487.503 3.407 0 40 JGAB 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0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4ccnc4)cc3)CC2)c1C 32913680 ZXEFYZHLIKYQSE-UHFFFAOYSA-N 466.607 3.312 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)[C@H]2c2ccccc2)cc1 34889508 TUFDLBAEEQZKBC-BBVWWWHTSA-N 485.540 3.459 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)c(S(N)(=O)=O)c3)c3c(c2=O)CCCC3)cc1 35477209 NAKYMYOAPAKFJN-QGZVFWFLSA-N 480.590 3.253 0 40 JGAB COc1ccc(C(=O)N2CCN(c3nnc(SCC(=O)Nc4ccccc4)s3)CC2)c(OC)c1 35597092 MLSANWLAKYUNDV-UHFFFAOYSA-N 499.618 3.249 0 40 JGAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccn3)n2)cc1 41105058 DCHJFLSCJKXJBH-HXUWFJFHSA-N 475.574 3.400 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1N1CCCC1=O 44904472 JUIGJKDAMUDNTK-UHFFFAOYSA-N 492.604 3.180 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1F 57426548 RHUPPQQOPPGSGX-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 57589488 YXHSZSONOKQJKM-XMMPIXPASA-N 486.576 3.236 0 40 JGAB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cccnc1 58166292 ANGJIMAVUKIBIX-HXUWFJFHSA-N 467.591 3.371 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204849 WQVRSDOZKQBUKZ-QHCPKHFHSA-N 452.530 3.046 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(C)c2C)c(=O)c2sccc21 67218365 ZXWPGAIZIJPXDZ-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB O=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)NCCc1c[nH]c2ccc(Cl)cc12 71280843 AMUZPCAGRNSDGB-UHFFFAOYSA-N 465.937 3.413 0 40 JGAB O=C(CNC(=O)c1ccc(F)cc1F)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 89779522 FXLPEWPJACMXPP-UHFFFAOYSA-N 484.469 3.042 0 40 JGAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4cccnc4)cc32)n1 96156390 BVTBDOAGROVOCC-NRFANRHFSA-N 467.533 3.371 0 40 JGAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 208177400 SYYITVCAXCKXAU-LSDHHAIUSA-N 466.921 3.122 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224700239 KKSXBWSCGXCHRO-IBGZPJMESA-N 459.612 3.152 0 40 JGAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224747780 HJRFWAWKTQPTCD-QFIPXVFZSA-N 498.020 3.172 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCC1 224802418 BAIGWZPFSGTNEU-HSZRJFAPSA-N 459.612 3.152 0 40 JGAB CCOc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225063121 MBFXZUKPLDFQTK-UHFFFAOYSA-N 463.581 3.184 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(Cl)cc2)s1 225113709 MDRDCDCCRCJQFA-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 225207694 CZPFHQDOFPCJJY-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225230018 BJXZHNKYVHXNFZ-HZPDHXFCSA-N 499.555 3.202 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 225259140 GGBUWYWRHGGVBE-CVEARBPZSA-N 499.416 3.491 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 225686923 ZFXDYKZEJNKDQD-NRFANRHFSA-N 473.639 3.054 0 40 JGAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225687162 IBBNBLVXYNOFBR-SFHVURJKSA-N 480.030 3.090 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1cccnc1)CC2=O)NC1CC1 253397841 GCGHERIYQWJFHB-SGPMWONWSA-N 474.605 3.166 0 40 JGAB CCCc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)o1 257261873 LJDHLKXWUHFGBS-AREMUKBSSA-N 473.589 3.185 0 40 JGAB O=C(NCCCn1ccnc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408600587 BBWZKDXQGOLZQM-LJQANCHMSA-N 481.405 3.286 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)CC2)c1C 408621144 OGIWJPVIBWRBEQ-GOSISDBHSA-N 450.004 3.460 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1F 408920657 MAGOSTOVADXQOA-UHFFFAOYSA-N 477.539 3.031 0 40 JGAB COCCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)C1=O 409208916 DEZBFDUOLBBLAS-MOSHPQCFSA-N 472.519 3.404 0 40 JGAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)COCC(=O)O)Cc2cc(F)ccc21 643572285 GDMQFCFZFOAGCN-UHFFFAOYSA-N 493.620 3.386 0 40 JGAB COC(=O)c1cccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)c1 1785982 AVKJYNNYLJDRCW-UHFFFAOYSA-N 480.477 3.495 0 40 JGAB C[C@@H]1CCc2sc3c(c2C1)c(=O)n(-c1ccc(Cl)cc1)c1nnc(SCC(N)=O)n31 2376946 WDDOXWYFFNGFMF-SNVBAGLBSA-N 459.984 3.451 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1CCCc2ccccc21 3310718 WOEOCNNCIZSBRQ-QGZVFWFLSA-N 468.531 3.283 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(N)=O)n2CCc2ccccc2)c1 3415531 OYBNBCRYWDRTSI-KRWDZBQOSA-N 487.651 3.184 0 40 JGAB COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3419586 TZQMNYCTYXYXJM-ZHACJKMWSA-N 454.470 3.260 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2)cc1 3440151 MFKYXXQCDLMIPC-UHFFFAOYSA-N 484.574 3.050 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1 3612168 DYMNODFIVFTFPU-UHFFFAOYSA-N 478.014 3.486 0 40 JGAB Cc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(-c3ccc(F)cc3)c2s1 8798135 UKGLORLXQQOTAS-UHFFFAOYSA-N 463.538 3.316 0 40 JGAB COc1cc(-c2nnc(COC(=O)[C@]34CCC(=O)N3c3ccccc3S4)o2)cc(OC)c1OC 8877814 PQBDYSRBPFSYDG-HSZRJFAPSA-N 483.502 3.435 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 8902053 XOLADGIUGBNOFG-UHFFFAOYSA-N 457.577 3.212 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9110346 SLXXCQAYDWUEDR-HNNXBMFYSA-N 465.941 3.395 0 40 JGAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 9142337 NQHLKYUZJIPBFQ-UHFFFAOYSA-N 455.565 3.162 0 40 JGAB CCOC(=O)Cc1csc(SCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OCC)n1 9169907 AKAMBQYHYPEUDR-UHFFFAOYSA-N 499.636 3.228 0 40 JGAB Nc1nc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)nc(Nc2ccccc2)n1 9205401 BICIBSGYNBYJHX-UHFFFAOYSA-N 471.612 3.449 0 40 JGAB O=C1c2ccccc2C(=O)N1CCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9482511 JTFJXQXTEQKTRQ-UHFFFAOYSA-N 471.560 3.391 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1 9502045 NUCCLKRYZGDYBU-UHFFFAOYSA-N 485.606 3.317 0 40 JGAB CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(-c2ccc(Cl)cc2)o1 9591778 AINZMGAEVGUEPH-UHFFFAOYSA-N 461.971 3.038 0 40 JGAB CN(C)S(=O)(=O)c1cc(NS(=O)(=O)c2c(F)cc(F)cc2Br)ccc1Cl 9612841 PEASKOUXNWAWKJ-UHFFFAOYSA-N 489.747 3.432 0 40 JGAB Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)o1 9634146 CDKMLDPTLSNSIQ-UHFFFAOYSA-N 452.842 3.090 0 40 JGAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9661895 LTKZKMHMQWHYDD-UHFFFAOYSA-N 497.529 3.112 0 40 JGAB COc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]c2c1 9669450 ALMMMHBQLHGAIC-AWEZNQCLSA-N 460.581 3.475 0 40 JGAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9672293 LVJGVOFPDGEETH-UHFFFAOYSA-N 495.557 3.489 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)N(C)C[C@H]4COc5ccccc5O4)c(=O)c3s2)cc1 9690165 XXOYLKMJUARNBH-SFHVURJKSA-N 477.542 3.432 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(SCc2ccccc2)ns1 9985627 YXTRQNISAFEQCN-KRWDZBQOSA-N 460.606 3.155 0 40 JGAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1OC 12444313 BZPYJVJJUVHOIT-UHFFFAOYSA-N 489.467 3.012 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1Br 12785924 JWHQCOHECHPVQT-HOCLYGCPSA-N 467.385 3.397 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 12788692 ITXBDFSHEQEJGD-UHFFFAOYSA-N 474.546 3.071 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N(C)C 12857512 SQSIWNWKVDRMJA-QHCPKHFHSA-N 467.591 3.206 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 12893679 AXVILVMEOGQDNB-QUCJWXSMSA-N 459.546 3.069 0 40 JGAB biogenic CCOc1ccc(NC(=O)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N(CC)CC 12922618 LXBXNJZZEKOLAO-UHFFFAOYSA-N 456.568 3.483 0 40 JGAB CN(C)C(=O)COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O 13164834 FEYZHTILKDDQLB-UHFFFAOYSA-N 461.440 3.028 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)C3CCN(c4nc(Cl)nc5[nH]cnc45)CC3)c2c1 13549631 SFWCSNIALMELCX-UHFFFAOYSA-N 453.934 3.072 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1Cl 13682318 HRMALBFAQPZQLB-HNNXBMFYSA-N 479.986 3.378 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 14235081 AJLAJDWLZWSCQD-CJNGLKHVSA-N 478.394 3.262 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2ccc(-n3cccn3)nc2)cc1 14245643 LWPXIURCDQDQLB-UHFFFAOYSA-N 499.527 3.044 0 40 JGAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 14248456 YNIJUATTZIPCHB-UHFFFAOYSA-N 498.070 3.352 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cccnc4SC(F)F)CC3)n2)cc1 14489577 UEHDTDFOKMDRGX-UHFFFAOYSA-N 461.494 3.413 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2c2cc(OC)ccc2OC)sc(C(=O)NC)c1C 15518399 MGCIZYDUKGPMKI-QGZVFWFLSA-N 489.594 3.386 0 40 JGAB COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cc1 15906545 QMPISESLRCGDBP-NYLNAPHVSA-N 497.576 3.333 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N(C)C)cc1 15988953 CMZZJBQJKBETPG-HXUWFJFHSA-N 457.552 3.146 0 40 JGAB Cc1ccc(Cl)cc1Nc1nc(N)nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 20466787 GJTFXRPWUHDMHM-UHFFFAOYSA-N 467.961 3.206 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1C 23995311 RJODWOLHNFJBEI-HSZRJFAPSA-N 478.618 3.101 0 40 JGAB COC(=O)c1cc(OC)c(OC(F)F)cc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C 25370603 IZNHLHDTFTTZAE-UHFFFAOYSA-N 459.423 3.199 0 40 JGAB C[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 34856294 BEGLBLGOPZLKNI-HMQCMTFVSA-N 453.608 3.187 0 40 JGAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1 35509722 UYDDSPPUAHCNOF-UHFFFAOYSA-N 482.516 3.446 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 40488386 OMEDUUDPTXLNJW-UHFFFAOYSA-N 489.981 3.431 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414761 PTFMTZQEABTCIU-RUZDIDTESA-N 478.593 3.305 0 40 JGAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(S(=O)(=O)c2cccs2)CC1 57774407 PKTBYPYQNLJXNN-VQIMIIECSA-N 451.589 3.247 0 40 JGAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 58170304 PQLLMFQQQHNYLX-UHFFFAOYSA-N 476.533 3.327 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cn(C)c(C)n2)cc1S(=O)(=O)Nc1ccccc1Cl 60341820 TWYQFYXKRAMOKJ-UHFFFAOYSA-N 454.961 3.292 0 40 JGAB O=c1c2cnc(N3CCC(Cc4ccccc4)CC3)nc2nc(O)n1-c1ccc2c(c1)OCO2 67262751 GAEAFVJIUUSSMG-UHFFFAOYSA-N 457.490 3.069 0 40 JGAB C[C@H](NC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)c1nc(-c2ccc(F)cc2)no1 78718306 UBAAVAGGEMIJIA-INIZCTEOSA-N 466.517 3.339 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4cccs4)CC3)O2)cc1 96036682 WAEXHTWAYWIYHE-NRFANRHFSA-N 452.580 3.160 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 98086012 IXLAGWAHWRNMAU-MSQSPTIYSA-N 454.324 3.030 0 40 JGAB CCOC(=O)[C@]1(C)C=C(Nc2ccc(NC(C)=O)cc2)C(=O)N1c1ccc(NC(C)=O)cc1 100899470 USAWDJKSOTXEIP-DEOSSOPVSA-N 450.495 3.268 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C2 101486700 XBROEIKBUIJUKW-FCEWJHQRSA-N 476.570 3.373 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 102573838 OLZCFLHZKVFRNW-YWTNHNAXSA-N 466.575 3.098 0 40 JGAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 146075510 PBDKXBLNMGWONI-IBGZPJMESA-N 463.353 3.248 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223253334 NNQBNFHATNTWJB-IBGZPJMESA-N 486.421 3.313 0 40 JGAB COc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223524115 CSGWOOFWMMPICJ-UHFFFAOYSA-N 454.548 3.224 0 40 JGAB CSc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(=O)N1CCOCC1 223547287 CPRBQDRGNWSRIM-UHFFFAOYSA-N 486.615 3.391 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224987794 DMRDLGZYXWIHPZ-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@@H](c2ccnc3nccn23)C1 257229529 FYLGECUEJHNCCX-MJGOQNOKSA-N 453.518 3.320 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCCc3nnc4n(C)c(=O)c5sccc5n34)C[C@H]2C)c1 390828233 AKSQKNLIPSGCMH-QGZVFWFLSA-N 464.595 3.011 0 40 JGAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1Cl 409227062 XGNMFROBWDMBOQ-UHFFFAOYSA-N 450.900 3.080 0 40 JGAB O[C@]1(COc2cccc(F)c2)COCCN(Cc2ccc(OCCN3CCCCC3)cc2)C1 585272977 PVVDXSLZFWRCKN-SANMLTNESA-N 458.574 3.333 0 40 JGAB CN(C)c1cccc(OCC(=O)N2CCO[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 585282798 ARYOMCKTZOXINW-MUUNZHRXSA-N 495.620 3.211 0 40 JGAB FC(F)(F)c1nc(-c2cccc([C@@H]3CCCN(Cc4ccnc(N5CCOCC5)n4)C3)n2)no1 585289490 ILHPARPWHMTTDS-OAHLLOKOSA-N 475.475 3.157 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 879388 QHJCQLCXQOLOIN-UHFFFAOYSA-N 480.634 3.136 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccccc1C(=O)O 990741 QTIXFMZQTHHLFK-MXXWWZHRSA-N 452.466 3.216 0 40 JGAB Brc1cc(Br)c2nc(N3CCCC3)nc3nc(N4CCCC4)nc1-n-3-2 1586031 FYCBMTXPBWVQKR-UHFFFAOYSA-N 467.169 3.325 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1/C=C/c1ccccc1 1833503 KANLLFBYASCHRT-MPKIVCBBSA-N 490.581 3.481 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 2433798 QVFOCGRZXDDYOY-FQEVSTJZSA-N 496.516 3.082 0 40 JGAB COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 2693762 ZJXCKOFBFDZEFJ-QZTJIDSGSA-N 499.536 3.428 0 40 JGAB COC(=O)c1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 3399602 DSURXNUVKVLDGQ-UHFFFAOYSA-N 486.521 3.133 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 8823985 YHAYCKYGOUQXIR-KRWDZBQOSA-N 488.562 3.207 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 8897880 ACZCCJSYTPZVMQ-YHAMSUFESA-N 456.502 3.371 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCC1CCC(C(=O)O)CC1)C2 8991778 XBROEIKBUIJUKW-RJYAGPCLSA-N 476.570 3.373 0 40 JGAB CCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 9045403 FTVJLXVQWDQOOG-NHCUHLMSSA-N 462.506 3.127 0 40 JGAB N#CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=S)Nc1ccc(OC(F)F)cc1 9120793 RDLCLSBPMWHIMU-UHFFFAOYSA-N 483.522 3.011 0 40 JGAB Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c(C)c1S(=O)(=O)N(C)C 9155660 RVNAOLZQVBLPLS-MRXNPFEDSA-N 477.637 3.251 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)C1 9412367 YFXAOGQNHCTWKY-DOTOQJQBSA-N 464.971 3.330 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 9478260 NGIXVFWEMAIIDD-SFHVURJKSA-N 492.605 3.019 0 40 JGAB COc1ccc(-c2nnn(CC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)n2)cc1OC 9548842 MQPJRTQYDJQOQE-UHFFFAOYSA-N 475.505 3.436 0 40 JGAB COc1cc(CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1OC(F)F 9584914 UDPNJWDAFRVXNL-UHFFFAOYSA-N 462.902 3.473 0 40 JGAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9640705 GLDJZEVMUBRQMQ-LYZGTLIUSA-N 499.523 3.435 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 9702778 JDNUNSDBHSRXNI-UHFFFAOYSA-N 463.490 3.369 0 40 JGAB COc1ccc(-c2noc(COC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCN43)n2)cc1OC 9717158 KJPZCYAZPWJBAA-KRWDZBQOSA-N 450.451 3.032 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2 9746233 XQTHYTLICCMXPR-UHFFFAOYSA-N 450.555 3.473 0 40 JGAB O=C(Cc1cccc2ccccc12)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851801 HWSIIKWCDXXRKC-UHFFFAOYSA-N 463.545 3.314 0 40 JGAB Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)s1 9883365 VACJBIDMWZCLOQ-UHFFFAOYSA-N 486.999 3.413 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N(CC)CC 9911498 PFMBKGTZTPJHME-UHFFFAOYSA-N 481.644 3.165 0 40 JGAB CCn1c(CCC(=O)NCCc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 10741170 ZVQJNIHUGLQXSS-UHFFFAOYSA-N 463.003 3.251 0 40 JGAB COc1cc(CCC(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc(OC)c1 11386863 ITPVONZFOUJRCC-UHFFFAOYSA-N 454.523 3.057 0 40 JGAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1C 12480491 VZRHDHWEORYFKO-UHFFFAOYSA-N 450.518 3.188 0 40 JGAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2OC)C1=O 12627331 SLTZWHWVHNLWJB-DEOSSOPVSA-N 479.562 3.392 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)C1 12631853 QNWGBBRAAZTCEX-KDURUIRLSA-N 459.587 3.455 0 40 JGAB O=C(CSc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12688213 DQMUELROOWVJCT-UHFFFAOYSA-N 484.628 3.470 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)C1=O 12789602 TZTJXWIVUVFCKP-ZJSXRUAMSA-N 466.538 3.455 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)C1CC1 13024096 HIKGJBQVXUBZQV-DEOSSOPVSA-N 479.581 3.486 0 40 JGAB CN(C(=O)/C=C/c1ccc(-c2ccccc2F)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13030398 DQHJJYYLVPOXEX-WYMLVPIESA-N 460.465 3.242 0 40 JGAB Cc1[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc1Cc1ccccc1 13095339 RZGLJCGIIZBYNH-UHFFFAOYSA-N 488.610 3.073 0 40 JGAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 13109059 VNQRPISGBNKGEB-UHFFFAOYSA-N 465.984 3.272 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 14095048 HMCDUXGBEIPBFW-OAQYLSRUSA-N 482.071 3.084 0 40 JGAB Cc1ccc([C@H](NCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 14255488 YYUQIDLONSUNBB-DEOSSOPVSA-N 485.631 3.395 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1ccc(F)cc1F 16689740 XOXHITREBKTLOF-KRWDZBQOSA-N 483.512 3.101 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@@H](C)C(=O)Nc3ccc(OC)cc3)nc2c1 18437883 FCBKSMRKAMAZRB-KXBFYZLASA-N 497.573 3.490 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1C 21457890 XSAWMTHPVDUSMH-SFGWALBWSA-N 464.628 3.331 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)c3ccn(Cn4nc(C)c(Br)c4C)n3)c2c1 22707380 DFHHBAYULGGOBU-UHFFFAOYSA-N 471.359 3.427 0 40 JGAB O=C(Cn1nc2c(c1NC(=O)c1cc(=O)c3ccccc3o1)CSC2)NCc1ccc(F)cc1 23139621 PKGRPIHNFAAWOP-UHFFFAOYSA-N 478.505 3.444 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cnn3c(C)cc(C)nc23)c1 24745823 UURKZPDHFVCLJB-UHFFFAOYSA-N 451.508 3.408 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2-c2ccc(CN3CCCC3)cc2)CC1 26406435 DZFCGLLCPWPAIX-UHFFFAOYSA-N 455.624 3.237 0 40 JGAB COc1ccc(S(=O)(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)cc1 26464856 ARQOQHNBFVTGDA-HMAPJEAMSA-N 494.550 3.242 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]12 30883965 NLOZPNUTMXGEQO-WZCVDXEVSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)ccc1OC(C)C 31809102 OYAQPQVFXXHDGP-LJQANCHMSA-N 465.539 3.418 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)cc1 32103147 YKINHNDEWNNWEQ-NRFANRHFSA-N 477.970 3.352 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(F)(F)F)C2=O)sc(-c2ccccc2)c1C 32777547 DERPOYPUYULBRP-UHFFFAOYSA-N 497.451 3.192 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 33534395 IYXYGHFXPIQVHA-CYBMUJFWSA-N 487.969 3.477 0 40 JGAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 35105379 SEBSKIZBUQYICJ-CQSZACIVSA-N 455.540 3.054 0 40 JGAB COC(=O)[C@]1(C)C[C@@](C)(C[C@@](C)(C[C@@](C)(Cc2ccccc2)C(=O)OC)C(=O)OC)C(=O)O1 35569274 KKWPTOZVWOLBJZ-VPBXCIAMSA-N 462.539 3.253 0 40 JGAB COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)sc1-c1ccc(F)cc1 72400966 VMNCKYIEMJOSEO-UHFFFAOYSA-N 468.466 3.098 0 40 JGAB COc1ccc(CCn2c(S)nc3cc(C(=O)NCc4ccccn4)ccc3c2=O)cc1OC 90430377 FNDSNOOEPKGUEK-UHFFFAOYSA-N 476.558 3.270 0 40 JGAB CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 96514059 ASPLBWFDHPRVKE-QPNANDPSSA-N 467.547 3.096 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccc(F)cc5F)CC4)c3CO2)cc1 97943722 RFODQHPADMTEGY-HSZRJFAPSA-N 495.530 3.305 0 40 JGAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@H]43)n2)c(OC)c1 101262505 DYXNZCPLRKOEIZ-MSOLQXFVSA-N 486.847 3.040 0 40 JGAB O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCO[C@@H](c2ccccc2)C1 101374982 QHECPXCNCGUOHY-RUZDIDTESA-N 461.562 3.241 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)CC1 145102530 IGRRRFCHYLJPAF-UHFFFAOYSA-N 458.580 3.246 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223053862 ACRWQNLJLGBXGP-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 225003188 ATMBNARMEFCAPG-UHFFFAOYSA-N 457.596 3.012 0 40 JGAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccc(CN4CCCC4=O)cc3)ccc21 225716713 XWHUTHXBORRBDL-UHFFFAOYSA-N 459.593 3.245 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)ccc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230797 YZHXYLSRGNNZEV-IDIXZGLXSA-N 494.544 3.068 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O 260774532 XQHXKTZIKSJLAU-JOCHJYFZSA-N 473.639 3.347 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC(=O)OC(C)C 408603407 QPHRSQZMWODJBL-NVMNQCDNSA-N 465.524 3.261 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@@H]21 408641720 MHRYBPXHYZLMJH-SRBYMVNNSA-N 458.514 3.342 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408656214 IOXLQGZELMXIOD-KMNYTQEUSA-N 466.456 3.243 0 40 JGAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 408700730 LBCPBKUMXVWSSI-UHFFFAOYSA-N 474.579 3.264 0 40 JGAB Cc1cc(C(=O)N(CCN2CCOCC2)c2nc3c(C(F)(F)F)cccc3s2)nn1C 585170176 VMRODHXZOZVYMJ-UHFFFAOYSA-N 453.490 3.336 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ncccc3C)CCO2)C1=O 643557876 YOVMNHTZLAXSDM-SANMLTNESA-N 451.567 3.255 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C)c1 650472 PLBMSOMCZZAJPD-UHFFFAOYSA-N 486.550 3.415 0 40 JGAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 929225 JIZSPXDKBQAGAW-UHFFFAOYSA-N 456.524 3.388 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccc(F)cc1)C1CCCC1)OCCO3 1373944 RLCAPSJGPMJMDM-UHFFFAOYSA-N 490.539 3.418 0 40 JGAB Cc1c(C)c2cc(Cl)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2129027 XTFDXQZQBCXPPP-LJQANCHMSA-N 484.892 3.441 0 40 JGAB biogenic COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 2658501 PMKNSRJAOVPSCW-UHFFFAOYSA-N 453.520 3.450 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)NC1CC1 3248125 YJTLCMYXYUNRLK-UHFFFAOYSA-N 483.619 3.090 0 40 JGAB CC(C)CNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNC(C)(C)C)cc2)cc1 4917193 BGHBTRGHRDJVAE-UHFFFAOYSA-N 474.627 3.030 0 40 JGAB CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1 8622873 PQBZFXDJIBDIPB-VMODYCNZSA-N 479.644 3.154 0 40 JGAB biogenic,in-vitro O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCOCC1)c1ccc(Cl)cc1 8770564 BTCGUIPUGBYYDK-NMWGTECJSA-N 463.346 3.454 0 40 JGAB COc1ccc([C@@H](CC(=O)O)NC(=O)Cc2c(C)c3c(O)cc(C)cc3oc2=O)cc1OC 8878777 NAGFCXNSVNTQHY-MRXNPFEDSA-N 455.463 3.007 0 40 JGAB biogenic CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 8880965 XEFJSXRCBANPOQ-FQEVSTJZSA-N 498.432 3.281 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9112200 SJPJCWZVRAHTFP-UHFFFAOYSA-N 489.491 3.121 0 40 JGAB C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9203346 OJAAIKDDAFBRPH-KRWDZBQOSA-N 495.557 3.406 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 9255390 WBQLKFTUDHDKOO-UHFFFAOYSA-N 456.502 3.494 0 40 JGAB COc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)cc1OC 9394814 RVIRETLQKYYKTL-IBGZPJMESA-N 497.617 3.476 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)c1 9741757 NRHDHWAWGLVSMT-HXUWFJFHSA-N 467.590 3.259 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9782377 DPDRETFTINSWFD-LJQANCHMSA-N 479.562 3.294 0 40 JGAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)Nc1ccc(N2CCOCC2)cc1 9909285 YAFOSTKGFYNDBJ-LJQANCHMSA-N 454.508 3.150 0 40 JGAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 9962773 DGEUQHOCBFUPGP-CYBMUJFWSA-N 458.471 3.118 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2cccc(NC(C)=O)c2)S(C)(=O)=O)cc1Cl 10372329 HFCDVEJRJQDXER-UHFFFAOYSA-N 453.948 3.492 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2CC)CC[C@@H](C)C4)CC1 10440027 FUZXLDOFRMQDCW-CQSZACIVSA-N 477.652 3.497 0 40 JGAB CCCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@H](C)C(=O)Nc1cccc(Cl)c1 10806408 QAKWUNVWWPXVHE-OAHLLOKOSA-N 451.976 3.470 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(CCc2ccccc2)CC1 11155356 QOKRTJPAWZBIRU-OAQYLSRUSA-N 485.650 3.379 0 40 JGAB COc1cc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)cc(OC)c1OC 11906634 WOAGGAPYLZVRBU-UHFFFAOYSA-N 484.596 3.060 0 40 JGAB COc1ccc(/C=C(\C(=O)N2CCN(Cc3ccccc3)CC2)n2ccccc2=O)cc1OC 12351061 SJWLOTSHYSSKCY-PTGBLXJZSA-N 459.546 3.208 0 40 JGAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12568396 RYHXZZNBAMTONE-UHFFFAOYSA-N 476.620 3.157 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1 12582613 FKBNCYYLTGLEJU-UHFFFAOYSA-N 481.574 3.472 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 12667162 OLCSQXXZMYGKLW-HOTGVXAUSA-N 455.536 3.281 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 12771588 VSTVIROUZASZGU-ZFWWWQNUSA-N 473.913 3.230 0 40 JGAB O=S(=O)(CCSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc(Cl)cc1 12813008 XVSOLASKRAIBON-UHFFFAOYSA-N 479.027 3.382 0 40 JGAB O=C(c1ccc(Cn2cccn2)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12849469 AJAUSTHLOGXXOI-UHFFFAOYSA-N 478.496 3.097 0 40 JGAB CSCC[C@H](C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)N1C(=O)c2ccccc2C1=O 12851970 QLEGXZTWCCWDPV-KMJHBWPFSA-N 460.596 3.277 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 13113085 BMQDIOIEFBKYMF-UHFFFAOYSA-N 484.603 3.141 0 40 JGAB Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccccc1F 13417828 AGHZGJYSZFAQIM-SFHVURJKSA-N 453.499 3.007 0 40 JGAB COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1 13501661 YTWLPPGHLGPUMP-UHFFFAOYSA-N 470.526 3.359 0 40 JGAB COc1ccc2c(CCNC(=O)C3CCN(c4nc(Cl)nc5[nH]cnc45)CC3)c[nH]c2c1 13548800 DEDIUAPXVSKZSB-UHFFFAOYSA-N 453.934 3.072 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 14120753 UEFOVKCUQXLRIA-LJQANCHMSA-N 460.625 3.195 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)c1 14244337 PHOBUZNMAVZNSP-UHFFFAOYSA-N 455.536 3.052 0 40 JGAB CCOc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)nc12 15882413 GYRDSHOEWYJSJE-UHFFFAOYSA-N 459.593 3.208 0 40 JGAB NC(=O)c1c(NC(=S)NC(=O)c2cccc(I)c2)sc2c1CCC2 16399202 LPLHQCRHQBMJAK-UHFFFAOYSA-N 471.345 3.067 0 40 JGAB O=C(c1cc(Br)ccc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 17846501 IIHZUBFYKKQWQQ-UHFFFAOYSA-N 457.777 3.390 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 19856297 KHXWGDPLUHNGFG-UHFFFAOYSA-N 482.514 3.337 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1cccc(Cl)c1 20308428 XIPBNKVFKATEPM-NRFANRHFSA-N 454.910 3.332 0 40 JGAB C[C@@]12N=c3s/c(=C/c4ccccc4)c(=O)n3[C@@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 20568441 IYVPFROPCLXBPX-MEIASQPISA-N 467.550 3.325 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@@H]1c1ccc(OC)cc1 23055175 ZIXAZFCFCGQACY-VWNXMTODSA-N 467.566 3.399 0 40 JGAB Cn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccc(Cl)cc1 24759305 HQQTUSCVHVYAEW-UHFFFAOYSA-N 472.014 3.376 0 40 JGAB Cc1c(NC(=O)[C@@H](C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(-c2ccccc2)n1C 24805076 PJJJXERCTZYQDN-QGZVFWFLSA-N 488.514 3.047 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113199 BMOKWXTZAIGLPK-QHCPKHFHSA-N 466.515 3.194 0 40 JGAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cs1 26914076 MCGKJXKGFWMYKJ-UHFFFAOYSA-N 473.576 3.157 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)N2CCC[C@H](C(N)=O)C2)n1C1CCCCC1 27082761 UNSRRZJFPCSEJS-INIZCTEOSA-N 457.600 3.275 0 40 JGAB COCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)ccc1OC 28326968 IZDISSQRDOFAPE-UHFFFAOYSA-N 486.575 3.248 0 40 JGAB CC(C)[C@H](NC(=O)CN1CCN(CC(=O)Cc2cccc(F)c2)CC1)c1ccc2c(c1)OCCCO2 28617019 XBERQIRLAAPVTH-NDEPHWFRSA-N 497.611 3.230 0 40 JGAB O=C(Nc1cccc(-n2cc[nH]c2=S)c1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 31564545 CIZUODHEPKAYIV-GOSISDBHSA-N 486.575 3.098 0 40 JGAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc2c(c1)OCO2 32127285 UYBFIXSFTJAWCJ-UHFFFAOYSA-N 453.442 3.398 0 40 JGAB CCOC(=O)c1cnc2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc2c1N 32608058 LEXPGIIJFACCSU-UHFFFAOYSA-N 470.551 3.277 0 40 JGAB COc1ccccc1CCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 32616102 CMWOCVXKOBXGIE-GOSISDBHSA-N 494.573 3.340 0 40 JGAB CC(C)(C)C(=O)N1CCC(C(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)CC1 32843029 IAZSKFFLPJTQMI-UHFFFAOYSA-N 473.643 3.160 0 40 JGAB CC[C@H]1CCCCN1C(=O)[C@@H](C)S(=O)(=O)Cc1cc2c(cc1Br)OCCO2 32929796 AYLLYPMUQPBEDX-HIFRSBDPSA-N 460.390 3.315 0 40 JGAB O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl 35430641 XVNKRZIRNFITEQ-UHFFFAOYSA-N 489.801 3.130 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)ccc3OC)nc3[nH]ncc3c2=O)cc1 51316454 QMPHDGNRLLYOLM-UHFFFAOYSA-N 481.534 3.256 0 40 JGAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)NCc3ccc(Cl)cc3)C3=C2C(=O)OC3)cc1 67288978 RVMBWGVABJHDCW-FQEVSTJZSA-N 457.939 3.256 0 40 JGAB COc1cccc2cc(C(=O)N3CCc4nc(NC(=O)c5ccco5)sc4C3)c(=O)oc12 70638543 BMPUQHHBNHGDSG-UHFFFAOYSA-N 451.460 3.302 0 40 JGAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 96562021 QYZLBSSLKARQDA-DEOSSOPVSA-N 499.633 3.284 0 40 JGAB CCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)cc1 97943522 BJBAHWXUNRQTBU-QFIPXVFZSA-N 479.968 3.364 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(Cl)c4n3C)cc2)C[C@@H](C)O1 100821283 LRMNDYRYUUHVHN-SRQYNTEFSA-N 480.011 3.432 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 103448660 QIKOYFZJTMBLSG-SRVURFJDSA-N 452.551 3.262 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513855 LLKWBMLQXGVDFS-KEZOAJOQSA-N 451.482 3.457 0 40 JGAB C[C@H]1CCCCN1CCCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 105724317 XSVNMCMUTASMJT-UGKGYDQZSA-N 499.681 3.493 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)C1 108983833 NBDSSLBDAXMTDD-CJNGLKHVSA-N 454.932 3.160 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223070213 DTUWQGAKMLKVMC-LJQANCHMSA-N 477.602 3.234 0 40 JGAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223197112 IXOQMYJGALGDPG-ZEQRLZLVSA-N 491.617 3.265 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)s1 223766088 CEEQCTOAMCJFPH-UHFFFAOYSA-N 484.563 3.278 0 40 JGAB CCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(I)c2)cc1 223983228 HSGFPGOASBHTBM-UHFFFAOYSA-N 461.321 3.220 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)c1ccccc1 224553647 MUMQBTZZWUYYBJ-UHFFFAOYSA-N 493.629 3.415 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224994322 RNYBLJYOCQNDIT-DLBZAZTESA-N 481.565 3.063 0 40 JGAB CCOc1ccc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 225355429 VDDMSZUNBGHLNC-UHFFFAOYSA-N 474.623 3.496 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225483082 XZASLVNMICZXQJ-FQEVSTJZSA-N 473.639 3.265 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N(C)Cc2ccc(OC)cc2)cc1Cl 226067235 NHVGECCNVIWZLX-UHFFFAOYSA-N 454.976 3.417 0 40 JGAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)CCc3cc(O)no3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257292923 QNMDINFGTYHKAE-ZLSIYFNSSA-N 489.588 3.276 0 40 JGAB O=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3cc(-c4cccnc4)[nH]n3)CC[C@H]2N1 257316805 VHBOLASGRYYHHR-DKJBKRPFSA-N 457.534 3.000 0 40 JGAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1)N1CCOCC1 257344172 ZWAYBBUUFDLNDK-DEOSSOPVSA-N 494.560 3.064 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1Cl 260899966 RERYHENXLIAYIF-LLVKDONJSA-N 469.972 3.055 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 261034481 XSONRPNPYLQQHI-LEWJYISDSA-N 487.666 3.390 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1C 408628573 YWSGIZDDKDZVQW-UYAOXDASSA-N 473.595 3.005 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)CC1=O 408651327 CECNRCKNGPUHDV-OUYLIRNVSA-N 498.535 3.211 0 40 JGAB CCN1C(=O)/C(=C/c2cc(OC)c(O)c(Br)c2Br)N(C)C1=S 409031844 AZXYRAQFCCSYCV-YVMONPNESA-N 450.152 3.346 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F 409172277 BOXAOHDJNTWAPB-UHFFFAOYSA-N 457.531 3.035 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 409323097 NBUUNQVIKFEZOR-UHFFFAOYSA-N 489.619 3.275 0 40 JGAB Cc1cccc(C)c1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 409390183 JXYAFXKZNQUSRM-UHFFFAOYSA-N 450.568 3.221 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1Cl 409391900 PCSRZHHMZRNUKF-QGZVFWFLSA-N 496.004 3.237 0 40 JGAB O=C(c1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(CC1CCOCC1)C[C@H]2c1ccccc1 585106584 BZKNUTMMNDOXSW-JYFHCDHNSA-N 452.526 3.090 0 40 JGAB CCOc1nc(C(F)(F)F)ccc1C(=O)N1CCC(N2C[C@H](C(=O)OC(C)(C)C)CC2=O)CC1 598796241 GHJMBTKLXCUAOG-CQSZACIVSA-N 485.503 3.294 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1OC 983166 HZFVJNYNYBBRQE-UHFFFAOYSA-N 488.493 3.406 0 40 JGAB CCCCOc1ccc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2092097 BSMBVHDLRNADDY-MOPGFXCFSA-N 452.555 3.185 0 40 JGAB biogenic CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O 2635457 COAYRPMKQRCDKE-UHFFFAOYSA-N 486.528 3.040 0 40 JGAB COc1cc(/C=C2/SC(=S)N=C2O)cc(Br)c1OCc1c(C)no[n+]1[O-] 2939313 ZMQZKJDHBFYSBC-LFYBBSHMSA-N 458.315 3.296 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)/C=C/c3ccc(Br)o3)ccc21 8883938 CSLLOMXJEIMLRH-VMPITWQZSA-N 468.325 3.194 0 40 JGAB CCCCn1c(N)c(N(C(=O)CSc2ccc3c(c2)CCC3)C2CCCC2)c(=O)[nH]c1=O 9216957 OTQCCLPDNUFMIF-UHFFFAOYSA-N 456.612 3.476 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)CC1 9299719 SJHWGDZPHQOITR-UHFFFAOYSA-N 458.580 3.300 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 9518968 NUESDDCDMUDCPS-RUJXFNLJSA-N 457.534 3.407 0 40 JGAB CCc1ccccc1N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9580236 OVONEOXFXMIKJZ-LJQANCHMSA-N 463.534 3.208 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc21 9608837 PKFNCXCOSBIXAX-UHFFFAOYSA-N 472.592 3.097 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)Cc3csc(NS(=O)(=O)c4ccc(C)cc4)n3)CC2)cc1 9828611 DZLFCXYVBMRGCK-UHFFFAOYSA-N 498.630 3.346 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1 9987016 QMYSSMURWTVYFK-DEOSSOPVSA-N 496.523 3.477 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10441665 IRLGBPWEGPLEBM-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 11087255 DLKPJABDSRXRKJ-DHIUTWEWSA-N 454.530 3.166 0 40 JGAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11772355 UZCOSXIMOALFFL-UHFFFAOYSA-N 487.530 3.140 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCCCCC1)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11998601 DCXOCGQQKOBRHZ-LJQANCHMSA-N 461.609 3.162 0 40 JGAB CCOC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497421 JCCVQMCIMQAQJV-MSZDEVHKSA-N 498.601 3.214 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc2ncccc2c1=O 12545316 VHSZARGQYKKLBS-UHFFFAOYSA-N 493.511 3.398 0 40 JGAB COc1ccc(NC(=O)CCCOc2ccc(Cl)c(C)c2)cc1S(=O)(=O)N1CCOCC1 12549510 LFCKDKNATZBLGO-UHFFFAOYSA-N 482.986 3.476 0 40 JGAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)n(C)n1 12601998 IMEAJAQMGTUIIF-JQVVWYNYSA-N 466.607 3.252 0 40 JGAB biogenic,in-vitro NS(=O)(=O)c1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)sc2c1 12693020 JFLBSNQAAWKPSB-UHFFFAOYSA-N 476.543 3.444 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12776541 KKNQNAMDVBOOTR-UHFFFAOYSA-N 462.543 3.046 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1CCN(c2cccc(C)c2C)CC1 13039810 HGSYVACMVSXCRL-UHFFFAOYSA-N 473.415 3.251 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCC(F)(F)F)nc3ccccc3c2=O)cc1OC 13098067 MPTKFPQKCYVGGG-UHFFFAOYSA-N 453.442 3.174 0 40 JGAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1NS(C)(=O)=O 13680850 HIMOVLORPBIGJJ-UHFFFAOYSA-N 465.597 3.184 0 40 JGAB CN1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13692243 NRQHZEQGWPPSKF-UHFFFAOYSA-N 475.954 3.351 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1 14423817 NIZZKWFGONLFHB-UHFFFAOYSA-N 485.606 3.407 0 40 JGAB O=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14484310 VKIOLKKHONIMSA-UHFFFAOYSA-N 497.417 3.188 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 15946835 HFRZYWKCTMIPKT-UHFFFAOYSA-N 489.525 3.283 0 40 JGAB Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16032952 OGHHVYUYOFZOLH-ANARSLNQSA-N 465.553 3.201 0 40 JGAB biogenic COc1cc(C)c(Br)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16780265 SAFBVUOVCVRHRX-UHFFFAOYSA-N 483.384 3.001 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 18143976 AMSNTHYRTYBWQZ-FNGUVFISSA-N 483.977 3.482 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1c(NC(C)=O)sc3c1CCCC3)CC2 19313413 UQRWEKQGCMIFNE-UHFFFAOYSA-N 472.563 3.344 0 40 JGAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O 19622835 DAGZRTHPGCFMIZ-UHFFFAOYSA-N 460.918 3.126 0 40 JGAB O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 20461067 RUAZFJSPSRQHFZ-UHFFFAOYSA-N 476.042 3.451 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)s1 21758845 BBPPUTFMGGNCNK-UHFFFAOYSA-N 450.582 3.154 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763096 VHZAITAKAOMPQP-UHFFFAOYSA-N 451.445 3.185 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 22357533 IOCASYJERJVJQM-IBGZPJMESA-N 494.617 3.441 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2 22525075 IJGUPRKOBZXBSI-CHWSQXEVSA-N 452.573 3.082 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1csc(-c2cccc(OC)c2OC)n1 22991062 RTVHCTGKDZOGNV-UHFFFAOYSA-N 477.564 3.339 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 23873260 PRRTVWHQFZGONK-SQHAQQRYSA-N 477.561 3.445 0 40 JGAB CC(C)NC(=O)NCc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 24286718 GVOFWPSTDVTMHJ-UHFFFAOYSA-N 466.538 3.114 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C 30595676 AHFAYZAGVXOXIG-OAHLLOKOSA-N 485.528 3.431 0 40 JGAB COc1ccc(C(=O)NCCOc2ccccc2F)cc1S(=O)(=O)N1CCCC[C@@H]1C 31247694 CTYVIECCAMCJOH-INIZCTEOSA-N 450.532 3.206 0 40 JGAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32727422 DPXFULZSZAGPOC-ZBLYBZFDSA-N 493.560 3.377 0 40 JGAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2csc(C(C)(C)C)n2)CC1 32935682 FIXVCALRKWZVHJ-LJQANCHMSA-N 471.671 3.422 0 40 JGAB C[C@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N1CCC2(CC1)NC(=O)NC2=O 33229536 LFKCNMJWDDRVFU-DUXBZUBYSA-N 451.567 3.122 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)n1 33797580 HXPLYJOCOJIHSW-BQYQJAHWSA-N 462.988 3.294 0 40 JGAB S=c1n(CN2CCN(c3ncccn3)CC2)nc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 34240595 JNLILUNEKAQVGV-GOSISDBHSA-N 476.610 3.311 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)cc1 57369436 AUCJGNNQUIEHJR-UHFFFAOYSA-N 460.534 3.173 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1 57671785 MTXKLFADNRPEMS-QHCPKHFHSA-N 486.617 3.461 0 40 JGAB CCOC(=O)N1CCC(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)CC1 67239437 IJLXWMSDNZQVAX-UHFFFAOYSA-N 483.594 3.160 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 84726800 DAORLMGXFJBFML-CVDCTZTESA-N 474.623 3.149 0 40 JGAB COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O)N1CCCC1 105535177 VCDDMTCDIRIOAN-UZUQRXQVSA-N 457.596 3.108 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C 108283181 UGTDOHZYLYPGLM-UHFFFAOYSA-N 490.383 3.247 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222446786 SKNSQOKSBLFLCH-QHCPKHFHSA-N 473.639 3.256 0 40 JGAB CC[C@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1 222564967 CTXSQIUSVWNHAC-BEFAXECRSA-N 450.557 3.134 0 40 JGAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 222650696 TZIGTWWHJCXPJW-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222866358 NYJFXECETWIREK-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)Cc1ccccc1 223416867 GMANEHWKTQLEQB-UHFFFAOYSA-N 456.539 3.483 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1C 223643350 ZCIFAPQCTROVIR-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223674200 YFAXPWLNBHGXJJ-VXKWHMMOSA-N 464.547 3.195 0 40 JGAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323952 HWOISNSHDTUVGR-QFIPXVFZSA-N 460.596 3.441 0 40 JGAB COc1cc(CNC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc(OC)c1OC 224407904 SEZAPLQQTREBRF-UHFFFAOYSA-N 464.584 3.192 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224621916 HAQOJMORRHQEHI-XPWALMASSA-N 467.610 3.216 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccc2c(c1)OCCO2 224818056 IUXSGRPYJXOMPD-UHFFFAOYSA-N 496.585 3.371 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 224902265 ZEWHSXBKKOTABO-UHFFFAOYSA-N 496.589 3.205 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)O2 225005760 DDXBYKHBCLVFCF-VWLOTQADSA-N 493.585 3.427 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225390787 PXCJNGCEDPGWKJ-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1 408639785 ZJHSZOAZCIDWDQ-LJQANCHMSA-N 453.491 3.431 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 408654140 JRFYKBWPVRTBPK-ZDUSSCGKSA-N 477.311 3.001 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)CC1 408700545 HRGGDPBFJDSLNI-HXUWFJFHSA-N 480.627 3.021 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408826154 SXHQIDKLMFCEQV-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2F)c1 584906641 ARDDMRWKMRYWIO-NRFANRHFSA-N 453.495 3.073 0 40 JGAB CCCc1noc2nc(-c3ccco3)cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12 1115944574 JDWGBXGXCWYIJJ-RUZDIDTESA-N 473.489 3.420 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)c1cccc(Cl)c1)C2 1549168685 XQNGFFZVCIJGQL-JOCHJYFZSA-N 481.980 3.041 0 40 JGAB O=C(NCc1cnc(C(F)(F)F)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O 1857776021 LBJVBJYMZKEREY-UHFFFAOYSA-N 467.450 3.490 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1Br 656456 LXVANOMAKULKET-QGZVFWFLSA-N 497.411 3.257 0 40 JGAB NC(=O)c1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 1100117 MJHGHHMYTGMKGH-UHFFFAOYSA-N 475.929 3.408 0 40 JGAB COC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 2100007 BTWAMYSJWQABAZ-UHFFFAOYSA-N 456.348 3.108 0 40 JGAB CCCn1c(N)c(-c2nc(CC(C)(C)C)c(C(=O)c3ccc4c(c3)OCCO4)s2)c(=O)n(C)c1=O 2659395 DDOPJUGMVUACNQ-UHFFFAOYSA-N 498.605 3.254 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3315584 FQMMHFKLVBUUAM-OAHLLOKOSA-N 462.955 3.259 0 40 JGAB O=C1Oc2c(Br)cc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]12 3637796 ZLCHJXJCPAEMJD-NYNCVSEMSA-N 493.154 3.187 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 8438651 PVDJWPDNQODDSO-CVGPFBNFSA-N 478.570 3.206 0 40 JGAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(F)cc2F)CC1 8687933 VRFVNCZNSRPPJX-UHFFFAOYSA-N 478.565 3.144 0 40 JGAB Cc1ccc(-c2cc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)c3ccccc3n2)c(C)c1 8824863 LJSFFJXTBUAQPT-UHFFFAOYSA-N 477.542 3.487 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)ccc1C 8847980 WIQYYLJHMVODRT-FQEVSTJZSA-N 496.614 3.426 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C(=O)NC(N)=O)c3ccccc3)n2C[C@H]2CCCO2)cc1 9166756 BKBPKUBOLOXQMK-RTBURBONSA-N 467.551 3.161 0 40 JGAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)s2)cc1OC 9224665 QRCCKQZSIXDYJS-UHFFFAOYSA-N 482.971 3.282 0 40 JGAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC 9224679 VGZJONPMXFBOIT-UHFFFAOYSA-N 482.971 3.282 0 40 JGAB O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)Nc1ncc(Cl)cc1Cl 9245115 PHUQXZPMNCBJBY-QFIPXVFZSA-N 489.315 3.012 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c(S(=O)(=O)N2CCOCC2)c1 9373201 LLZKZNPUPMFOMU-UHFFFAOYSA-N 490.622 3.104 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2Cl)C[C@@H](C)O1 9469409 LBZIICXLCOIZCB-IAGOWNOFSA-N 496.004 3.239 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1C 9495714 HEJCJOPSHKLHAB-XZOQPEGZSA-N 463.578 3.298 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9502763 HROAYSNJMRKDGP-UHFFFAOYSA-N 452.532 3.209 0 40 JGAB Nc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518159 OKGCVMZCBPIBNF-UHFFFAOYSA-N 478.361 3.320 0 40 JGAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)c1 9572702 CUZPQMXLAXVDLZ-UHFFFAOYSA-N 477.564 3.145 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1S(=O)(=O)N1CCOCC1 9612819 GXSGCUUMIHHOGY-UHFFFAOYSA-N 482.624 3.123 0 40 JGAB CCCCn1c(CCC(=O)N2CC=C(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2CCC 9671972 VSEZSDWGUTYFBK-UHFFFAOYSA-N 463.582 3.345 0 40 JGAB COc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1S(=O)(=O)N1CCCCC1 9789402 JTLBWQLGPRCSAW-UHFFFAOYSA-N 471.579 3.245 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 9906207 KNROZCBOKPKADD-UHFFFAOYSA-N 495.601 3.463 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCn2c(C)nc3ccccc32)c1 9913400 KSOWKQUJKQQESJ-UHFFFAOYSA-N 483.638 3.405 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 10128202 KMTKEOFVOXTEOY-UHFFFAOYSA-N 492.557 3.314 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccccc1Br 11069048 NLPKMANXWQENRH-CQSZACIVSA-N 459.344 3.083 0 40 JGAB CCc1cccc2c(C(=O)CSc3nnc(N4CCOCC4)n3C[C@@H]3CCCO3)c[nH]c12 11364557 YZVSYZUVHTUNEC-KRWDZBQOSA-N 455.584 3.312 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 11615519 XMNCYKXBTNWESD-UHFFFAOYSA-N 452.330 3.056 0 40 JGAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1ccc(Br)o1 12071479 UQNSXGWMPKFDKA-UHFFFAOYSA-N 476.718 3.080 0 40 JGAB O=C(NCCc1cnc[nH]1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 12323743 IFSYHYNPKHZCTM-UHFFFAOYSA-N 461.956 3.446 0 40 JGAB O=C(NCCCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12507823 FHQBIZUXZLIAIC-UHFFFAOYSA-N 464.547 3.410 0 40 JGAB Cc1cccc(N2CCN(CC(=O)N(C)CC(=O)Nc3ccccc3Br)CC2)c1C 12515770 PJZLHUJCSHJDSI-UHFFFAOYSA-N 473.415 3.285 0 40 JGAB CCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OC 12557768 XADISARFFGXOML-UHFFFAOYSA-N 475.611 3.217 0 40 JGAB COc1cccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 12603318 SSLSDAQYNBEKSX-UHFFFAOYSA-N 472.592 3.396 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCn1cnc2c(C)cccc2c1=O 12929304 CPMYTVXVRICKJC-UHFFFAOYSA-N 471.355 3.263 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 13165382 XYVCMTXHNNNIGT-UHFFFAOYSA-N 453.520 3.098 0 40 JGAB O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14252574 FONVUUHDFPQWTH-UHFFFAOYSA-N 471.560 3.226 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4cc(C)ccn4c3=O)n2C)cc1Cl 15859224 YSKWEFLCZSZLRT-UHFFFAOYSA-N 498.996 3.423 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc(-c3ccccc3)cc2)CC1 16973470 UGCBOEMJJMZDLQ-UHFFFAOYSA-N 479.602 3.244 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(C)cc2)cc1OC 19856745 TZDOQYLFBQHBPN-UHFFFAOYSA-N 464.584 3.139 0 40 JGAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCNCC3)cc12 19909195 WWZLTRCSGZWNQP-OAQYLSRUSA-N 451.567 3.069 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 20006818 ZTDWRBIJWPHUKF-JOCHJYFZSA-N 452.576 3.252 0 40 JGAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)NCC(=O)c3ccccc3)cc2)cc1 20120522 RJZFVDLIZFFHBT-UHFFFAOYSA-N 452.532 3.428 0 40 JGAB Cc1cc(NC(=O)[C@H](C)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)no1 22785743 DCXNNLRYNDSZSZ-AWEZNQCLSA-N 484.607 3.154 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 23967734 UOTRGJYKQFQMFK-VWLOTQADSA-N 468.557 3.497 0 40 JGAB Cc1c(NC(=O)CCn2cc(C(F)(F)F)cc(Cl)c2=O)c(=O)n(-c2ccccc2)n1C 24897387 BKZCXLZHAUSRIS-UHFFFAOYSA-N 454.836 3.347 0 40 JGAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=S 25538802 ZJDBUHDEZGNPEE-MHWRWJLKSA-N 459.597 3.270 0 40 JGAB O=C(Nc1nc(C2CC2)cs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 25559414 VUNXKXVYLXFVSQ-UHFFFAOYSA-N 463.581 3.221 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 26770643 BYHYQUAGTUIFEI-PZHBDVNGSA-N 498.988 3.087 0 40 JGAB CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)N2CCCc3ccccc32)n1Cc1ccco1 28234491 RQRZAZHFJNOVFA-INIZCTEOSA-N 454.552 3.485 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)C[C@@H]1CCCO1 33047833 FXWOEBWJODPTME-FQEVSTJZSA-N 489.594 3.079 0 40 JGAB COc1ccccc1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2)C1=O 35362282 KSYWIVZUMXZKJF-DEDYPNTBSA-N 456.520 3.108 0 40 JGAB COc1ccccc1CN1CCC[C@H]1c1nc(-c2ccnc(N3CCC(C(N)=O)CC3)c2)no1 35424692 WRULHQJSYGGOOW-FQEVSTJZSA-N 462.554 3.179 0 40 JGAB biogenic,in-vitro CCCCn1c(N)c(N(CC)C(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c(=O)[nH]c1=O 35955651 WKGPSRFMFRRVLX-LJQANCHMSA-N 487.651 3.043 0 40 JGAB O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCC(C(=O)N2CCCCC2)CC1 36391785 ATPKDVRADRCXNL-UHFFFAOYSA-N 459.546 3.348 0 40 JGAB CCCCN(C)c1ncc(Cl)c(C(=O)Nc2ccc(OCC)c(S(=O)(=O)N(C)C)c2)n1 40156617 XKLAVHHBRSABSN-UHFFFAOYSA-N 469.995 3.268 0 40 JGAB COc1ccccc1C1(CNC(=O)C(=O)Nc2cccc(N3CCCCC3=O)c2)CCOCC1 49520812 PVDHICCKBJFMBP-UHFFFAOYSA-N 465.550 3.015 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1nnc(SCc2cccs2)s1 49580885 FOKZHQQMYNRBOX-FQEVSTJZSA-N 487.588 3.060 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccccc1Cl 57426710 OEDTUTLZEFKRMO-UHFFFAOYSA-N 457.914 3.382 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)c(Cl)c1 64817639 YSXRCBYMIQAXEU-UHFFFAOYSA-N 469.904 3.168 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(C(C)=O)c3)Oc3ccccc32)cc1 64986316 KZOROORCUQIPNT-QHCPKHFHSA-N 466.515 3.493 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc31)OCO2 67218793 IVBYTEZNEJTFKR-UHFFFAOYSA-N 495.488 3.231 0 40 JGAB CCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)CC1 72277223 MCXIEDZIYIORFL-UHFFFAOYSA-N 454.596 3.153 0 40 JGAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1cc(F)cc(F)c1 72321281 XZEXMKZWFMVPJB-FYYLOGMGSA-N 453.445 3.073 0 40 JGAB biogenic,in-vitro COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4ccc(OC)cc4)cc3)[C@H]2CO)cc1 72321320 PRMABVJSNWCADM-AOYPEHQESA-N 476.529 3.417 0 40 JGAB biogenic,in-vitro O=C(COC(=O)COc1ccc(I)cc1)N[C@@H]1CCc2ccccc21 72331044 AIZULZYEYJSLGJ-QGZVFWFLSA-N 451.260 3.017 0 40 JGAB Cn1cc([C@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@H]3C(=O)NC(=O)[C@H]23)c2ccccc21 100864175 OJMSHOCEXTXPRC-GUDVDZBRSA-N 461.568 3.329 0 40 JGAB C[C@@H]1CN(C[C@@H](O)COCc2ccc(Cl)cc2)CCN1C[C@H](O)COCc1ccc(Cl)cc1 102306736 UXFSAWYXUJUAFC-WVQWTBLQSA-N 497.463 3.455 0 40 JGAB CCn1c(COC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 104176320 CRXUPJTXTOBFTR-WADIDORASA-N 475.611 3.071 0 40 JGAB O=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1 108716198 OLYSEYAXWUXADF-UHFFFAOYSA-N 471.546 3.079 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(C)n([C@@H](C)C(=O)O)c4ccccc34)C2=O)o1 108925667 DDFWDOQBUXKJCH-NWRYFCBHSA-N 451.435 3.068 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1 222889082 XVBMHYCNNDXPKV-UHFFFAOYSA-N 499.662 3.487 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224131612 KGGLAGVPLHLJSZ-NRFANRHFSA-N 477.602 3.315 0 40 JGAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 224409377 XYQKSYKMCHTBRJ-APWZRJJASA-N 462.568 3.197 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224443286 ZHTYWMLDKYCGTC-SFHVURJKSA-N 452.960 3.388 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224755111 PVIMZCYAASXYSX-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)s1 224936036 WDCGOHLKUKHFLA-UHFFFAOYSA-N 491.458 3.203 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225005215 LEPNSLASLVQNLN-QZTJIDSGSA-N 480.030 3.293 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C 225041915 ATPMBOKQXPIFSR-UHFFFAOYSA-N 461.565 3.036 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1cc(C(F)(F)F)ccc1Cl 225245422 IZGLTNAYSUFTGM-CYBMUJFWSA-N 478.876 3.081 0 40 JGAB O=C(C1CCCCC1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225427790 BPSWBYYPXLAOPV-UHFFFAOYSA-N 469.655 3.251 0 40 JGAB biogenic,in-vitro O=C(NCc1nc(-c2ccccc2Cl)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541666 HFYZYOADCRKPFU-AWEZNQCLSA-N 478.933 3.246 0 40 JGAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]54)[C@H]23)cc1 239377965 OGVSZQRYIBZMBO-BHJYBLPNSA-N 498.626 3.327 0 40 JGAB Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1 257332612 XYAGYFMUMPQDOD-HSZRJFAPSA-N 461.946 3.187 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1 408610231 OLBQAVXYKOWDBH-UHFFFAOYSA-N 469.357 3.026 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1Cl 408658305 ILHNIEKUTBPPJB-VUEDXXQZSA-N 450.878 3.447 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)c1 408660457 LNFHKTPBXZRQEF-YSGRDPCXSA-N 480.517 3.425 0 40 JGAB O=C(COc1ccc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc1)N1CCOCC1 409203794 YVRRIHSNPCPTRE-LTGZKZEYSA-N 452.532 3.203 0 40 JGAB CCOc1ccc(N(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409261449 BYMMRTNMHXYWKD-UHFFFAOYSA-N 464.584 3.460 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 409358529 LNYTXIHLAAADKZ-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC2(CC1)[C@@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549174616 NGDLLVCWDWCQSM-JOCHJYFZSA-N 464.566 3.147 0 40 JGAB CC(C)Oc1cccc(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)c1 2055785386 IRFKFJYMRMWFOD-RUZDIDTESA-N 451.571 3.074 0 40 JGAB CCc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cn1 2055793382 VWUXONBSERZAJX-IGKIAQTJSA-N 456.546 3.076 0 40 JGAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1 930611 ORNKKOLQYKXOEW-INIZCTEOSA-N 489.623 3.451 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)c1 932286 OCXZVLCCUBNZMQ-UHFFFAOYSA-N 459.528 3.208 0 40 JGAB O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc2c(c1)OCO2 3257552 XFCMLBUXJWHVBZ-UHFFFAOYSA-N 461.883 3.070 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(F)cc4s3)cc2)CC1 4077811 LNKQRYLHRMBQSW-UHFFFAOYSA-N 492.554 3.151 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4373117 CSQWSUFDBYXQPI-BWKNWUBXSA-N 473.533 3.090 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccccc1 6488937 CAPZUXMEFHRMMQ-HAZIXKIPSA-N 473.348 3.154 0 40 JGAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1 8917976 IOWQGRRXZHHWQO-JYFHCDHNSA-N 469.545 3.148 0 40 JGAB biogenic Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)c1 8973616 CNYKJXGSODVKNX-UHFFFAOYSA-N 467.532 3.051 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccs3)ccc2C)cc1 9130251 KHFPQZRHEOMWMH-UHFFFAOYSA-N 459.549 3.234 0 40 JGAB CCOc1ccc(-n2c(C)cn3c4c(=O)n(CCCc5ccccc5)c(=O)n(C)c4nc23)cc1 9149587 BDRGATQQTYQMKM-UHFFFAOYSA-N 457.534 3.479 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1 9222515 LZXHYRROCHHVAE-UHFFFAOYSA-N 486.619 3.130 0 40 JGAB COc1ccc(CCn2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1OC 9310773 ISWXXTJSXFQHPV-KRWDZBQOSA-N 475.549 3.335 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1 9418813 DSGTUCYHBLWYJL-CQSZACIVSA-N 453.923 3.477 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2cccs2)ccc1C 9440352 XAUWHNLXZFYSLG-UHFFFAOYSA-N 466.581 3.232 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C[C@@H](C)O1 9443843 RTWAIKPCJUPAOX-ZIAGYGMSSA-N 477.608 3.348 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2C=CC=NN12 9461506 JDWKUBREXBGTSR-MKXGPGLRSA-N 499.752 3.455 0 40 JGAB Cc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)cc1S(=O)(=O)N(C)C 9579940 DVEYJWIUPCBKJN-UHFFFAOYSA-N 462.622 3.470 0 40 JGAB O=C(Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9717105 UEZDHCZKYJJGJF-UHFFFAOYSA-N 463.987 3.142 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)cs2)cc1 9910473 PAPFWMFOLAZDFI-UHFFFAOYSA-N 454.533 3.185 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 9972031 CJCBIGSKCUYWKB-UHFFFAOYSA-N 467.547 3.140 0 40 JGAB Cc1ccc(NC(SCC(=O)Nc2ccccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974014 SZOJTDMJEIUXPQ-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4ccccc4)cn23)n(C)c1=O 10003428 COTCHOMXFHWWIM-UHFFFAOYSA-N 450.296 3.105 0 40 JGAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)OCCO3 10400391 MVDBFHBYVJKMNH-QGZVFWFLSA-N 475.545 3.266 0 40 JGAB CC1CCN(c2ccc(NS(=O)(=O)c3ccc(N4C(=O)[C@@H](C)CS4(=O)=O)cc3)cc2)CC1 11858244 CSADWJZAXZHRDA-KRWDZBQOSA-N 477.608 3.036 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1C(F)(F)F 12545007 QPRNJXQBQIIYJU-LJQANCHMSA-N 483.874 3.424 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)c(C)c1 12561794 QDEIMVLTSRZOHF-UHFFFAOYSA-N 474.583 3.438 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 12783267 ZQNPKKIZLFSYJA-VAWYXSNFSA-N 467.589 3.188 0 40 JGAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1Cc1ccc(F)cc1 12808452 HVFNMBUIQATZBN-UHFFFAOYSA-N 471.554 3.121 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)c(C)c3)CC2)cc1 12879714 BBBMJXSRPFBCPT-UHFFFAOYSA-N 487.441 3.198 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C2=O 13116926 MBCILRJYEBGXEA-HFJWLAOPSA-N 462.550 3.098 0 40 JGAB CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)CCCC1 13548045 CFWDJJGYLRUXCE-GGPKGHCWSA-N 460.596 3.309 0 40 JGAB biogenic COc1cc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc(OC)c1 13735128 GYFDZVXYIXDBPG-UHFFFAOYSA-N 468.506 3.068 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)sc(C)c1C 16001700 KEXIBPOVFPQKCC-HJPBQFEGSA-N 493.585 3.200 0 40 JGAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cccnc3Cl)CC2)c(C)c1C 16051127 PFGLMSSXCBUDMV-UHFFFAOYSA-N 465.019 3.222 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1 20416216 SAHYOBQTNUVDSJ-UHFFFAOYSA-N 481.550 3.273 0 40 JGAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 22745564 FJKYGGUATHIJEK-YOKWNPFVSA-N 487.585 3.126 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(C/C=C/c2ccccc2)CC1 23844535 JHSVXNHRRIDENI-ZSIUJALASA-N 459.637 3.006 0 40 JGAB Cc1ccc2nc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cc(=O)n2c1 23873348 QSJDSNQKMSKPAS-UHFFFAOYSA-N 480.569 3.025 0 40 JGAB C[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccccc1 24969765 LAWGDQYCCCFPIE-KRWDZBQOSA-N 452.532 3.427 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@@H](c1ccco1)N1CCCC1 25155302 HZAADMJMIRYIGG-INIZCTEOSA-N 450.465 3.239 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cnn(C)c3)c2)cc1Br 25305223 CFIILAXFXCWGGA-UHFFFAOYSA-N 465.329 3.244 0 40 JGAB C[C@@H](SCc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 28084498 RMWHOALJMYTYIT-YLJYHZDGSA-N 455.605 3.464 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 29906786 HOSGABOOAKRAMB-AREMUKBSSA-N 488.523 3.143 0 40 JGAB CCOc1ccc(OCCNC(=O)CN(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 32759397 WFDOUBJYJTXCFK-UHFFFAOYSA-N 469.460 3.049 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 35830097 CSMCJVWCMBVPAX-UHFFFAOYSA-N 456.930 3.377 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 35897694 CRTPZDMJCBMNNG-NONVJHHQSA-N 457.504 3.126 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(C(=O)NCCC(C)C)CC2)cc1 40146880 VETIDUAEYRTOFN-FMIVXFBMSA-N 463.644 3.131 0 40 JGAB CSc1ncccc1C(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1 43942781 QAFQERRKXXXRMG-UHFFFAOYSA-N 480.512 3.429 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1nnc(SCc2ccccc2)s1 44441148 GFKFWGPVDSWXEE-INIZCTEOSA-N 477.637 3.185 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c1 44839509 AGJRTLWXHUOLLZ-UHFFFAOYSA-N 459.502 3.062 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44841171 RMAIDHBCOJSMOL-UHFFFAOYSA-N 467.547 3.388 0 40 JGAB COc1cc(N)c(Cl)cc1C(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1 57730317 HMFWBTUSCZZUSO-UHFFFAOYSA-N 454.840 3.407 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3cc4ccccc4[nH]3)c12 58157345 LDHLJGULJOFQJX-GOSISDBHSA-N 463.563 3.388 0 40 JGAB CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)C1 58266230 AFITXZBDFHPHCZ-AMKSVHOLSA-N 462.635 3.057 0 40 JGAB Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(Cc3ccco3)c(=O)c2[nH]1 67236479 CFGXQIBTXSWTIW-UHFFFAOYSA-N 481.553 3.254 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1 67322735 LVOKSPHGZHAPRH-UHFFFAOYSA-N 486.326 3.335 0 40 JGAB CCOC(=O)C1=C(C)N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 103588181 PUISJWLPTRMBBE-GOSISDBHSA-N 454.454 3.379 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cc(C)ccc1C 135640364 AHDHVEMTQQBJQG-ZCNNSNEGSA-N 468.623 3.354 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222435202 ORSXJCPGWABLCT-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1 222587000 ARSPESRFFDXAQZ-OAQYLSRUSA-N 499.633 3.290 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)c1 222724319 CDUMXOXIUBMGFV-UHFFFAOYSA-N 478.958 3.261 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223674329 YFAXPWLNBHGXJJ-FGZHOGPDSA-N 464.547 3.195 0 40 JGAB CC[C@@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223686830 LUVQBGVOYJIZPU-LJQANCHMSA-N 470.588 3.043 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223741983 ZZZAHPCSQZGFOB-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223857547 YWCFTTVQSMJIRN-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CC(C)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 223914796 KOXAQJNHGNZQBV-UHFFFAOYSA-N 456.600 3.191 0 40 JGAB COc1ccccc1OCCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 224319055 YEUUQABEQXBVNF-UHFFFAOYSA-N 450.582 3.010 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224908482 VBXDZRPULLJGNL-QGZVFWFLSA-N 461.584 3.408 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCC1 225002510 GIQOCACRUAUNPM-UHFFFAOYSA-N 461.609 3.282 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225080995 UEOHNZOSYAVNPS-OAQYLSRUSA-N 459.612 3.095 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCS/C1=C/c1nc(-c2ccccc2F)no1)C1CCCCC1 225241270 AZBPJMHNNFGJQA-DEDYPNTBSA-N 480.587 3.344 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21 225843304 HCRKHQMUYSLBSV-UHFFFAOYSA-N 458.971 3.442 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccc(F)cc3F)C2)CC1 257209006 BOOOUJOAHZTABO-SANMLTNESA-N 471.548 3.430 0 40 JGAB Cc1nccn1Cc1cccc(C(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)c1 257295680 QZKWQMJKBNJRCQ-MHZLTWQESA-N 470.577 3.287 0 40 JGAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 260901817 OHENYVFLTWQCJX-OCCSQVGLSA-N 492.903 3.470 0 40 JGAB COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1OC 408550983 LEQUTXOTFKQEEP-RIYZIHGNSA-N 455.330 3.125 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 408597998 YPJNCKYTBYIPCA-MRXNPFEDSA-N 450.988 3.497 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)c(OC)c1 408655491 DCGQBLIRSYOHJX-CDHQVMDDSA-N 480.517 3.425 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Oc2ccccc2)cc1 408659363 SFBUJQIIUMJZNM-IBGZPJMESA-N 473.485 3.154 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 409026944 JLDVUZQCPXGENT-UHFFFAOYSA-N 481.574 3.420 0 40 JGAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 409060939 XDXYIWZRNGFUDR-WAUWHALJSA-O 464.929 3.373 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2CC)c1 409166759 FXGQKENOTUPTJD-UHFFFAOYSA-N 481.578 3.444 0 40 JGAB O=C(c1ccc(O)nn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571636 NMZVRKGGJHKVTQ-FQEVSTJZSA-N 494.592 3.289 0 40 JGAB C[C@@H]1CC[C@@H](CNC(=O)CCNC(=O)c2cccnc2)[C@](C)(O)C[C@H](c2ccccc2)C[C@@H](O)C1 2037884121 YPCKQAMLGFWPBA-NGWPRWDKSA-N 481.637 3.430 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931294 HVRHUUQUMFNWTM-CALCHBBNSA-N 477.656 3.148 0 40 JGAB COc1ncc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)c(OC)n1 1063403 CFGKQALGGWPGAV-NXEZZACHSA-N 450.706 3.443 0 40 JGAB CCOC(=O)c1ncc(Cl)cc1NC(=O)CC(=O)Nc1cc(Cl)cnc1C(=O)OCC 1555708 IHLCOULFDFFVLT-UHFFFAOYSA-N 469.281 3.104 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccccc4c3C)CC2)cc1 2623326 LTPPCNINNXLPIA-UHFFFAOYSA-N 456.520 3.065 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(Br)s1 3284319 ZEJOMKHOXFPJNB-NSHDSACASA-N 466.309 3.061 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)N1CCN(C(=O)C2CC2)CC1 8726364 XJKZZBLAPNMWGS-UHFFFAOYSA-N 465.554 3.246 0 40 JGAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 9112439 OXCGMVSCQXMSNP-IBGZPJMESA-N 492.663 3.465 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 9376951 VUAQRVWLDLZCCI-RLWLMLJZSA-N 463.534 3.151 0 40 JGAB CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc2c1C 9422816 PBLLRUNUHCEWPG-UHFFFAOYSA-N 452.482 3.366 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC 9462462 ONJROAVACJJJDY-KFLHJQIRSA-N 460.555 3.472 0 40 JGAB O=C(CCSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9712133 UXEVOKPYAHMXHT-UHFFFAOYSA-N 480.583 3.002 0 40 JGAB Cc1cc(N2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)nc(C(C)C)n1 9731617 RFERUKWDQQKNCC-UHFFFAOYSA-N 464.961 3.311 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O 9766553 SEANLFFRCQCVEV-UHFFFAOYSA-N 457.552 3.140 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)NC(=O)N[C@H]1C 9783618 FVIMJWGFVVVVTF-LXKVQUBZSA-N 476.892 3.048 0 40 JGAB CCOc1ccc(CC(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)cc1 10475994 FVKKDMDSLQBCNU-SSDVNMTOSA-N 465.300 3.013 0 40 JGAB Nc1c(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c(=O)[nH]c(=O)n1C1CC1 12681529 LVITTYAHURHDMF-UHFFFAOYSA-N 486.623 3.178 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2nc(-c3cccs3)no2)NC(=O)N[C@H]1c1ccc(C)o1 12735825 HJOWDKALHJKZAS-IBGZPJMESA-N 486.506 3.047 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)CC2 12770563 FUHWFLIIIGKDHD-NRFANRHFSA-N 471.560 3.271 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 12808312 SUXKSVSTHSPXAZ-CALCHBBNSA-N 457.596 3.339 0 40 JGAB Cc1cc(NC(=O)[C@H](OC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2ccccc2)no1 12895387 KACZBBVCFOCSIL-HXUWFJFHSA-N 455.492 3.060 0 40 JGAB O=C(Nc1ccccc1O)C1CCN([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 12907398 RLIXVYJGHGKPGP-GOSISDBHSA-N 472.339 3.137 0 40 JGAB Cn1nc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c2ccccc2c1=O 13108787 HGKCVPIAAVRJNI-AWEZNQCLSA-N 466.563 3.035 0 40 JGAB CC(C)NC(=O)CSc1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13129672 ORSUCHPSWNTEPR-SFQUDFHCSA-N 487.647 3.062 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F 13501541 ZAFAQYAYYRZLMW-VWLOTQADSA-N 494.523 3.182 0 40 JGAB NS(=O)(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@@H]3C2=O)cc1 13635354 FIQYRQHUPCHSSU-ZRDDSIGQSA-N 464.930 3.081 0 40 JGAB CC[C@]1(c2ccc(NC(=O)C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)CCC(=O)NC1=O 13692520 VJVKUVADHVDGBP-RUZDIDTESA-N 480.952 3.203 0 40 JGAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2C)[C@H]2CCS(=O)(=O)C2)cc1OC 13750664 SEOUBVPKIWTHFZ-SFHVURJKSA-N 467.971 3.260 0 40 JGAB CC(C)CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 14201447 IFYGDIIJMBLFSH-UHFFFAOYSA-N 471.501 3.480 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)sc2c1CC[C@@H](C)C2 14246201 SJMDWFCXIDRLNI-BXUZGUMPSA-N 485.566 3.288 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 14683737 VUUZVMOGTCRIKK-NRFANRHFSA-N 480.590 3.090 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)cc1Cl 15019727 CPRRQZBZDFXEIX-UHFFFAOYSA-N 496.014 3.174 0 40 JGAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 16042079 LBMHQPSKMIUMEV-JOCHJYFZSA-N 460.486 3.344 0 40 JGAB biogenic C[C@@H](OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CC(=O)Nc2ccccc21 16993272 NSOURZAEMMTNNZ-GXQSDHRMSA-N 479.577 3.111 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1 19568044 QPFUYWBAIYEUIE-JOCHJYFZSA-N 489.580 3.027 0 40 JGAB CN1CCc2c(sc3nc(NNC(=S)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 19708249 BRUJZWCQYDKJBB-UHFFFAOYSA-N 476.631 3.426 0 40 JGAB O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20483857 ZHEHVDJKOJKYSF-UHFFFAOYSA-N 469.376 3.446 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 20490214 UUHSKXAUCSCUSM-XMMPIXPASA-N 482.558 3.285 0 40 JGAB COc1ccc(CN2CCN(C(=O)CCCC(=O)Nc3ccc(C)cc3)CC2)c(OC)c1OC 20676399 KXNDKFZHZBPFBH-UHFFFAOYSA-N 469.582 3.474 0 40 JGAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4ccc(C)c(F)c4)n3c2c1 23126397 DWPIWAUYYPDGDU-CQSZACIVSA-N 496.568 3.288 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(OC)c1 23469117 VOMYQCMQCJRBQD-UHFFFAOYSA-N 474.469 3.296 0 40 JGAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 23874218 CKJIFLUADQUSFO-LEWJYISDSA-N 463.534 3.302 0 40 JGAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 24361986 PIXOTWWOEQJGIJ-UHFFFAOYSA-N 454.487 3.034 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1csc(-c2ccsc2)n1 24507671 SEINFFTUMCNFSI-UHFFFAOYSA-N 456.549 3.405 0 40 JGAB O=C(CNS(=O)(=O)c1cccs1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 24651614 IRXLZIOWOLJLDO-UHFFFAOYSA-N 452.561 3.196 0 40 JGAB COC(=O)c1cc(-c2csc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)CCCC4)n2)c[nH]1 30987508 RQKLMIMEPDITKR-UHFFFAOYSA-N 488.591 3.111 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)c3cccc(S(=O)(=O)NCc4ccc5c(c4)OCO5)c3)ccc21 32731352 WDEPBKIKDPSYAO-UHFFFAOYSA-N 493.541 3.055 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CC[C@H]2Cc3ccccc3NC2=O)CC1 32889004 DDDOALJUPYBZEJ-MBSDFSHPSA-N 469.969 3.290 0 40 JGAB COc1cc(-c2noc(Cn3ncn4nc(-c5ccccc5Cl)cc4c3=O)n2)cc(OC)c1OC 49004338 CBHXUAKAGAAGSJ-UHFFFAOYSA-N 494.895 3.336 0 40 JGAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 52569876 AHLYEYGKUPFMEV-QHCPKHFHSA-N 458.534 3.202 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57608709 BIFIZDBXSRLSCJ-OAQYLSRUSA-N 466.586 3.251 0 40 JGAB COc1ccc([C@@H](O)CN2CC=C(c3nc4c(c(N5CCOCC5)n3)CCCC4)CC2)cc1 57742114 URBHMOVUSFUZNU-DEOSSOPVSA-N 450.583 3.023 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222688415 BXVOFGFIBRUBMR-SFHVURJKSA-N 477.602 3.232 0 40 JGAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196329 IIISFROZQNEGBT-BJKOFHAPSA-N 463.607 3.273 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223525548 KRCWMKBPIPHUFC-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223590805 HDRBKQAUPMCWMY-JOCHJYFZSA-N 495.592 3.455 0 40 JGAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 223772777 NDVMOQSSSXGNAD-AWEZNQCLSA-N 466.385 3.390 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224569336 HUAWSBOQNBCTHP-JOCHJYFZSA-N 491.629 3.480 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c1 224830624 GUNWINXXDLSKCQ-MRXNPFEDSA-N 450.557 3.134 0 40 JGAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541693 WFJDZNCZOAPFEL-OAHLLOKOSA-N 478.933 3.246 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 229677606 DZIALMJGWGUREU-LIONHTAISA-N 479.492 3.362 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245230202 NIGZOWKUUPUJCK-IFOBJOEFSA-N 484.524 3.395 0 40 JGAB Cc1ccccc1NC(=O)COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1 256055465 HWLJSKBVNCRAAG-STZFKDTASA-N 469.526 3.087 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)CC2=O)c(OC)c1 257199003 OOVZXFXYDUXOGW-NVXQYTBLSA-N 479.621 3.478 0 40 JGAB O=C(COc1ccc(CN2CCOCC2)cc1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257217420 CYWANBYOEQGSHL-HSZRJFAPSA-N 479.556 3.109 0 40 JGAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 257348067 AZQXUKYKNURJJT-JFYHWYHKSA-N 492.609 3.366 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260999914 RMMMZNYQDQXPPX-LJQANCHMSA-N 489.638 3.183 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1OC 408555038 FMXZPTUFLCGZRA-UHFFFAOYSA-N 497.013 3.270 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1OC 408586788 BVNVOQGWODJTIQ-KRWDZBQOSA-N 497.013 3.125 0 40 JGAB COc1cccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 408611364 UBZKHQSWTIOYNR-UHFFFAOYSA-N 465.531 3.184 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1 408636412 PYSGUJCYNJZJNB-UHFFFAOYSA-N 466.003 3.146 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)c(Cl)c1 408636652 SBKKIVLSHGDSFL-UHFFFAOYSA-N 456.948 3.453 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(Cl)cc(Cl)c1 408921909 CFHGNISVWUFJFG-UHFFFAOYSA-N 460.358 3.247 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(C(C)C)nc2)Cc2ccccc21 643554535 LCMBABZYGRCPBU-UHFFFAOYSA-N 467.614 3.336 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCCn1ccnc1 2037946932 GIEWWKOQSATUJF-MHZLTWQESA-N 499.583 3.451 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 628146 POYOFWQHYLMEPL-UHFFFAOYSA-N 465.575 3.372 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(C)cc1 630841 AGSDGQRFDGXDCR-PZHBDVNGSA-N 478.570 3.124 0 40 JGAB COc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)nc(OC)n1 1085185 KTSLBEQHJFUADA-VHSXEESVSA-N 450.706 3.443 0 40 JGAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc(OC)c1OC 3135929 QQCABAACVMMYHA-UHFFFAOYSA-N 472.523 3.172 0 40 JGAB COc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3458774 BGMGWFXOAPGZCY-UHFFFAOYSA-N 459.351 3.056 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4ccc(OC)cc4c3C)CC2)cc1 3547287 WUENURVWNYSNLF-UHFFFAOYSA-N 458.536 3.295 0 40 JGAB O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(Cl)cc2)C1 4236521 YSDIJJJGVJZHQC-RBUKOAKNSA-N 498.004 3.491 0 40 JGAB biogenic,in-vitro COCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccncc1 6905490 JIBXUSAPTUOZRQ-UHFFFAOYSA-N 454.512 3.346 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1=O 8900844 PVNFPYDTFLJXHM-RUZDIDTESA-N 493.516 3.295 0 40 JGAB Cc1cccc(-n2c(SCc3nc(N)nc(Nc4ccccc4)n3)nnc2N2CCOCC2)c1 9209147 IVKYPIXAKRJBFC-UHFFFAOYSA-N 475.582 3.215 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cnc4ccccc4c3)C2)cc1 9305430 KCEXLNRQBWNMPU-GOSISDBHSA-N 452.536 3.233 0 40 JGAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(c1ccccc1)c1ccccc1 9459926 DSYIFFFVEWPGTK-UHFFFAOYSA-N 479.602 3.367 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21 9489677 RABPOJWMTDDAGJ-IZHYLOQSSA-N 465.531 3.277 0 40 JGAB COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1 9519808 GMLGEPFRAWCFSH-UHFFFAOYSA-N 483.590 3.465 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1C 9702334 GOAKIYYILCVMSK-UHFFFAOYSA-N 469.405 3.490 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1 9790612 YDLILIHRCAKLJY-HSZRJFAPSA-N 473.595 3.179 0 40 JGAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CCNC(=S)NC[C@H]1CCCO1 9824281 WUKMEPFKYYALDT-MKRLJBPISA-N 470.414 3.129 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)CNC(=O)C1CCCCC1)c1ccccc1 9883573 KYEQZGQGLLKXHO-GOSISDBHSA-N 465.550 3.356 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)CC1 10059747 DIMWYUYDFJQPED-UHFFFAOYSA-N 459.568 3.327 0 40 JGAB Cc1c(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 11379300 VIMWNYADPVSVJF-UHFFFAOYSA-N 481.626 3.378 0 40 JGAB C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)C(=O)Nc1ccccc1 11383359 LNQXJVIIOGYQSW-SFHVURJKSA-N 498.605 3.251 0 40 JGAB COc1cc(NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)ccc1N1CCCC1=O 12075021 FVNNMDOCSCUFCB-AWEZNQCLSA-N 457.914 3.476 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)[C@@H]1COc2ccccc2O1 12530035 UPJIWEJZTLQAFM-IBGZPJMESA-N 486.468 3.191 0 40 JGAB COc1ccccc1NC(=O)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 12709955 LMBHZTVSKLMWCM-UHFFFAOYSA-N 466.538 3.294 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cc(Cl)ccc1F 12862782 PKHDWXKQJYHDDS-UHFFFAOYSA-N 467.906 3.200 0 40 JGAB C[C@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 13003875 YOCGBMBENHUJID-OAHLLOKOSA-N 462.443 3.385 0 40 JGAB CCOC(=O)C1=C(CSc2nnnn2-c2ccc(C)cc2C)NC(=O)N[C@@H]1c1cccs1 13039837 KMGNILIYEQYQNJ-GOSISDBHSA-N 470.580 3.304 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCc1ccc(OC)cc1 13956609 KAAYPETWQPXRPF-UHFFFAOYSA-N 453.568 3.205 0 40 JGAB CN(CCCC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1cccs1 14217285 KOLAHLKLVMPNGK-UHFFFAOYSA-N 464.350 3.392 0 40 JGAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)cc1 15728297 BLKMVDRQVWAQEY-SANMLTNESA-N 476.554 3.473 0 40 JGAB COc1ccc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1S(=O)(=O)N(C)C 15991780 WXJFPPKZFGFWHS-UHFFFAOYSA-N 474.564 3.280 0 40 JGAB CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccccc1Cl 16688686 KIQBTJPDSARSLD-UHFFFAOYSA-N 480.352 3.456 0 40 JGAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccccc1 17011944 ZZJQXEFHKYXHPG-UHFFFAOYSA-N 455.478 3.336 0 40 JGAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)c1 17043228 CUBGJNTTWNFSBZ-NRFANRHFSA-N 472.588 3.013 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1C 21884382 UVZLYVZMFBCGEM-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1nc(-c2ccc(Cl)cc2)no1 22109912 UXARQZIHWBNEEK-UHFFFAOYSA-N 464.883 3.068 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 22271680 QPZOYTAVBOATKD-QFIPXVFZSA-N 482.558 3.020 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 22818420 VZBMKLBPSOUUBS-JKALPCAWSA-N 497.960 3.171 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1 22917853 LQHJJKBINWKWJM-UHFFFAOYSA-N 486.616 3.424 0 40 JGAB CCOc1ccc(OCCNC(=O)COC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1 23569881 IPUCNBVYWKNYME-UHFFFAOYSA-N 492.454 3.345 0 40 JGAB O=C(c1cccs1)N1CCN(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1 23956554 RPZZPTPDWRXWJU-UHFFFAOYSA-N 488.613 3.239 0 40 JGAB O=C(/N=c1\sccn1Cc1ccccc1F)c1ccc(=O)n(CCOc2ccccc2)n1 25316622 AZCUHZPOFQKQPI-BZZOAKBMSA-N 450.495 3.114 0 40 JGAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 26098825 XUFCPUOSQHMJBJ-SANMLTNESA-N 472.589 3.039 0 40 JGAB COc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Br)c1OCC(=O)O 26123549 UYPZBNQIIPEREI-DNTJNYDQSA-N 486.116 3.448 0 40 JGAB COc1ccc(CN(Cc2cc3c(cc2Br)OCCO3)[C@H]2CCS(=O)(=O)C2)cc1 27651871 ZOEYUIWDNFIXMD-KRWDZBQOSA-N 482.396 3.418 0 40 JGAB Cc1ccc(N2CCN(C(=O)Cn3nc(-c4ccccc4)c4sc(C)nc4c3=O)CC2)cc1 32611922 RCMLOQQRWWYCMU-UHFFFAOYSA-N 459.575 3.486 0 40 JGAB COc1ccc(OC)c(CNC(=O)c2snc(C(=O)NCc3ccccc3Cl)c2N)c1 33171889 UBMVDWKVYFIBQB-UHFFFAOYSA-N 460.943 3.256 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 34840622 XZMVSOVSZPNLEJ-UHFFFAOYSA-N 492.041 3.407 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1 35292610 OPUSZFTVJNAUGV-KKSFZXQISA-N 450.004 3.386 0 40 JGAB CCc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)cnc32)cc1 38486767 PUJPLIVJGXUGOR-UHFFFAOYSA-N 478.310 3.400 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(OC)cc2OC)cc1Cl 39986530 BYVKDPNMHLBINJ-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(F)(F)F)c1 40155176 DXSIKUNIWVNTLR-UHFFFAOYSA-N 464.487 3.299 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1 40287433 MOTMUJBBHNZUPY-AWEZNQCLSA-N 454.284 3.341 0 40 JGAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4cc(C)c(Cl)cc4OC)c(=O)n3c2)cc1 44169872 OQJPLVYDIQMESF-UHFFFAOYSA-N 495.923 3.366 0 40 JGAB COC(=O)/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C1=C(N=2)C(=C2SCCS2)CCC1 51329749 XEXPAYRLWAOXNW-PGNDWZGLSA-N 486.640 3.224 0 40 JGAB COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 57503430 NKENXZKCHDIURX-UHFFFAOYSA-N 456.462 3.169 0 40 JGAB CCOC(=O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cn1cnc2c(C)cccc2c1=O 58009355 LWGIKNPIRICFOB-UHFFFAOYSA-N 461.440 3.316 0 40 JGAB COc1ccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1OC 67291628 ILYWPRLJCUEFFI-UHFFFAOYSA-N 498.580 3.305 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccccc2Cl)c1 71772530 FFRCPYMGZMEXAE-OAHLLOKOSA-N 474.970 3.252 0 40 JGAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N12 101092727 JHKYHFPGDQUJHE-FKICDVMDSA-N 487.394 3.429 0 40 JGAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1 101467138 NEGUPDJBTQGSFA-OKZBNKHCSA-N 461.559 3.054 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222914867 CMPFIEZVEIKCGT-DEOSSOPVSA-N 487.666 3.444 0 40 JGAB Cc1ccc(CSCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 223841937 YUZPCYQZQSKAJE-UHFFFAOYSA-N 478.636 3.362 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224498814 NEWDZBZTLLRUCF-NRFANRHFSA-N 487.666 3.247 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224646177 KCGYMHPMTOCIIM-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225562295 YTBZGPDFVSVPBF-INIZCTEOSA-N 483.993 3.187 0 40 JGAB CN(C)CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cn1 225922382 FLQRAMYUEZMCPL-UHFFFAOYSA-N 473.595 3.207 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)sc2c1CCC2 408616719 ASEUKKBSIHMENP-UHFFFAOYSA-N 487.397 3.191 0 40 JGAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 408706314 ZWJZNZBWEFBPKO-UHFFFAOYSA-N 460.552 3.463 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OCC(=O)O 409354346 CPVWFXCEAXCGAX-VIZOYTHASA-N 496.419 3.251 0 40 JGAB COc1cc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)c2nc[nH]n2)c2oc(C)cc(=O)c2O)ccc1O 524730779 XEJPLUZOIDUHOZ-MOPGFXCFSA-N 490.516 3.108 0 40 JGAB biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1 524735655 QDGFPQUWGNDXLM-INIZCTEOSA-N 495.948 3.428 0 40 JGAB O=C(Cn1ccc2ccc(F)cc21)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554920 REQRDHDPTVCIEV-MHZLTWQESA-N 479.552 3.300 0 40 JGAB CCOc1cccc2c1OCCOCCN(C(=O)c1cc(C(C)C)[nH]n1)C[C@@H]1CCCN1C2 643567761 VGQNARGCMMZUFU-FQEVSTJZSA-N 456.587 3.448 0 40 JGAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC1=O 1534609805 QSHHMUPJJYVAOD-FUDKSRODSA-N 481.678 3.029 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3ccnc3)Cc3ccccc31)N2Cc1cccnc1 2037942805 FOAFWPXRHLISMO-RPBOFIJWSA-N 472.593 3.097 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1OC 869210 GSBSVAFFCHXUDV-QHCPKHFHSA-N 498.576 3.317 0 40 JGAB O=C(NCCCn1cc(Cl)cn1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 2792473 UBZMBYZRWDCQDD-UHFFFAOYSA-N 465.790 3.448 0 40 JGAB CC(C)n1ncc2c(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc(C3CC3)nc21 8719148 MPEWKXJDUKWOOU-UHFFFAOYSA-N 487.557 3.302 0 40 JGAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8746820 VDMMRVASRLQZJI-AWEZNQCLSA-N 456.494 3.202 0 40 JGAB Cn1c(SCC(=O)Nc2ccccc2C(=O)O)nnc1-c1cc(Br)ccc1O 9096079 IUFOAHUSTKWJFC-UHFFFAOYSA-N 463.313 3.379 0 40 JGAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9218074 WRMLLKMDVLWIGH-UHFFFAOYSA-N 490.585 3.285 0 40 JGAB CC[C@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9288390 QLMLKUUVHSIUML-IBGZPJMESA-N 460.581 3.171 0 40 JGAB COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 9540457 QVNJPRFSNQXZNH-OAQYLSRUSA-N 470.547 3.035 0 40 JGAB CC(C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9587270 FRLOAVNTHRAMFM-UHFFFAOYSA-N 485.635 3.336 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)N(C)C)cc1 9671773 ADNUVTVBWBLJMP-HSZRJFAPSA-N 471.579 3.108 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1OC 9699649 UBVITGUBAPUXKS-UHFFFAOYSA-N 452.960 3.114 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1 9761814 KRBIOZFTAMAJRI-UHFFFAOYSA-N 451.479 3.134 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3cccnc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 11696169 OSESRZBEZKLSLT-LJQANCHMSA-N 491.573 3.100 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Br)cc1 11919218 VQRDHOUGBBWYDU-CQSZACIVSA-N 460.328 3.050 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)CCN3CCSC3=O)c2)c(=O)n(-c2ccccc2)n1C 12796121 CRNQAQPOABVWGD-UHFFFAOYSA-N 479.562 3.234 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 12920310 TYTYVCPVDRZUPJ-QGZVFWFLSA-N 472.607 3.471 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)N2CCN([C@H](C)c3ccccc3)CC2)s1)C1CC1 12921119 ZYDGYXLGGGHAJO-MRXNPFEDSA-N 459.641 3.441 0 40 JGAB CCOC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3ccc(C)cc3Br)CC2)nc1 12922672 IIGYOXGAYNWWBX-INIZCTEOSA-N 475.387 3.478 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N[C@@H](Cc1ccccc1)C(C)=O 12979321 KNTWFVHTKXXXIM-JKFKMHIGSA-N 468.550 3.187 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1 12997303 MVVCMJDDEOLSED-UHFFFAOYSA-N 479.643 3.058 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1 13254297 RURDYGCOBMUFES-SFHVURJKSA-N 452.492 3.131 0 40 JGAB 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CCn1c(=O)n(CCC(=O)N(C)CC(=O)Nc2ccccc2Br)c2ccccc21 18020380 JRDOSWYXLIBQHG-UHFFFAOYSA-N 459.344 3.073 0 40 JGAB CCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O 19823373 VRWPVCJYSUSVKJ-UHFFFAOYSA-N 451.036 3.299 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCOC(C)C)cc2)cc1OC 20568089 AWXAGYCBJLWSPM-UHFFFAOYSA-N 450.557 3.074 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 22997750 JRHKJGQICZRINO-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(C)C)cc3)no2)c1=O 23126701 LHGBPCBULJHBCN-UHFFFAOYSA-N 450.495 3.085 0 40 JGAB CCOc1ccc(CCNC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1OCC 24271495 SWMPSAJRTJIAFA-UHFFFAOYSA-N 463.914 3.424 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2c(C)nc3cc(C)nn3c2C)NC(=O)N[C@@H]1c1cccs1 25049726 SXLQZMFHOQFQSQ-JOCHJYFZSA-N 497.577 3.063 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1nc(-c2ccccc2)oc1C 32707927 ZNTUONRQOAWDDO-INIZCTEOSA-N 471.535 3.393 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 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470.489 3.477 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\N=C(c2ccccc2Br)OC1=O 62590074 LAPJVOQOZOCWFM-SHLUWWQESA-N 484.759 3.312 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccc(F)cc1 66089720 WKOWTOYDTCGHNO-MRXNPFEDSA-N 472.494 3.439 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(O)n2)c(OC)c1 67225330 JRHDYJKGTZHZNW-UHFFFAOYSA-N 495.966 3.416 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301392 IVGFKLYVGDTDCY-UHFFFAOYSA-N 488.466 3.369 0 40 JGAB C[C@H](Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 71794481 MIHVYTXRXRVFEC-LBPRGKRZSA-N 450.517 3.245 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 138649061 GBCZOBXTKKEYJK-UHFFFAOYSA-N 469.494 3.112 0 40 JGAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 222739189 VQPVDSYUVHFEHP-UHFFFAOYSA-N 496.014 3.163 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223188732 HHHRTGCHOPEPDA-NRFANRHFSA-N 480.030 3.294 0 40 JGAB O=C(COc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224352088 WYPXQADBZHBLMT-UHFFFAOYSA-N 452.960 3.089 0 40 JGAB COC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224413856 YISSCMHUCQMKDP-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225065922 GESZPFDSZCRQRS-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 225681728 YLDXJYWVUQHQDO-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB CCOc1ccc2c(c1)OC1(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)CC2=O 225821011 PHEISXOLNMKJGD-UHFFFAOYSA-N 459.520 3.045 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 257237122 HFHGXWKELXJKHI-CLJLJLNGSA-N 472.589 3.024 0 40 JGAB Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 260733826 KVUVELUOVUIZEV-GOSISDBHSA-N 480.030 3.211 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260754801 RALBHDWAOXDVMN-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB 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COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cc(F)ccc4F)c(C)n3n2)cc1 8860321 MTIBAFPNURLRGR-UHFFFAOYSA-N 471.489 3.350 0 40 JGAB Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8922884 SFAUYKQETBBJIX-LJQANCHMSA-N 470.595 3.128 0 40 JGAB CCn1c(=O)c(C(=O)CSc2nnc(C)n2C2CCCCC2)c(N)n(Cc2ccccc2)c1=O 9172365 JWYNNYVOKJPYGY-UHFFFAOYSA-N 482.610 3.041 0 40 JGAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 9261612 GOPPYRAHRLJRSD-UHFFFAOYSA-N 454.537 3.192 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C 9263218 UNOZUSDFHRRWJY-LBPRGKRZSA-N 473.942 3.419 0 40 JGAB CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCc2ccccc2C1 9263703 AFJSTJZZRGFSKE-UHFFFAOYSA-N 465.579 3.165 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(CN2CCCC2=O)c1 9367419 FEIHFLVVLASALC-UHFFFAOYSA-N 456.549 3.319 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)CC2 9488628 MUSWTHULFQREBM-HSZRJFAPSA-N 470.525 3.496 0 40 JGAB COc1ccccc1CC(=O)NCCN1C(=O)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 9511185 KSYWIVZUMXZKJF-MOSHPQCFSA-N 456.520 3.108 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 9525858 KBRLKNXJVXRTKC-HNNXBMFYSA-N 489.322 3.161 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCCC2 9599722 PHAMYCRMTAWDCM-HUUCEWRRSA-N 491.635 3.037 0 40 JGAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9951204 SDUWVZNHBOVEJR-GFCCVEGCSA-N 461.544 3.186 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 9996056 IYSQWFMIPLNVRX-GFCCVEGCSA-N 456.351 3.378 0 40 JGAB C[C@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1S(=O)(=O)c1ccc(Br)cc1 10119319 JHNUGFRIWBKVLT-AWEZNQCLSA-N 485.425 3.374 0 40 JGAB CCOC(=O)Nc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCCC4)cc3C[C@H]2C)cc1 10119377 XPGZZHSTDBRENP-MRXNPFEDSA-N 493.607 3.179 0 40 JGAB COCCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCCC3 11019158 CQVQSCXUSXFALA-ZBFHGGJFSA-N 492.667 3.480 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341938 DFLIGFJZCHNFDX-MRXNPFEDSA-N 464.389 3.075 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496770 OCHVHNHWMZKXQV-CMCWBKRRSA-N 450.491 3.406 0 40 JGAB Cn1c(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 12627626 CKTHWURLAKULPN-HXUWFJFHSA-N 480.615 3.413 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2ccccc2Cl)NC(=O)N[C@H]1c1ccc(OC)cc1 12693697 MVZYIAYJNQUWSF-NRFANRHFSA-N 458.898 3.306 0 40 JGAB COc1cc(C(=O)Nc2ccc(-c3nccs3)cc2)ccc1OCC(=O)N1CCOCC1 12694642 ZKZCWSDCTNSDHT-UHFFFAOYSA-N 453.520 3.309 0 40 JGAB CCc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N(C)C)cc1 13021716 OEELNYODOROJIL-REWPJTCUSA-N 461.603 3.208 0 40 JGAB COc1ccccc1-c1nn(CN2CCC(C(N)=O)CC2)c(=S)n1CCc1ccccc1 13063483 LCPZNCSRZGEZSI-UHFFFAOYSA-N 451.596 3.487 0 40 JGAB CCOC(=O)c1[nH]c(COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C 13145874 XBMVJFRKOMIKDL-FQEVSTJZSA-N 484.505 3.041 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 14792910 LAPCBHBYUFSODH-LJQANCHMSA-N 493.585 3.451 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 16173179 JMCALLVKZGYLTH-NRFANRHFSA-N 491.635 3.016 0 40 JGAB CCOC(=O)C1=C(COC(=O)COc2ccc3ccccc3c2)NC(=O)N[C@@H]1c1ccco1 18247065 RUDRHDDOPFVDMY-JOCHJYFZSA-N 450.447 3.226 0 40 JGAB Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236443 YBMPGLRAKINCFV-WIOPSUGQSA-N 491.640 3.042 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OC 20039016 PHTDBEUDKMPPPQ-INIZCTEOSA-N 464.559 3.262 0 40 JGAB CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)CC(C)C 20082065 XIAYCFFQGRGRTE-UHFFFAOYSA-N 466.648 3.477 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccccc1F 20308317 QOODOQQOVOFLJK-QFIPXVFZSA-N 452.482 3.208 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1OC 20458236 CURRMYPFYXLXNV-UHFFFAOYSA-N 466.987 3.215 0 40 JGAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCN(c2ccc(F)cc2)CC1 24608049 XVSGINZBLDBZPG-UHFFFAOYSA-N 469.513 3.489 0 40 JGAB Cn1c2ccccc2c2cc(C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)sc21 26058911 RLVUUPADSSUQBO-UHFFFAOYSA-N 469.588 3.344 0 40 JGAB Cc1ccc(N2C(=O)N(CCS(=O)(=O)c3ccc(Br)cc3)C(=O)[C@@H]2C)cc1 29845793 SIZFECPDOFEADF-AWEZNQCLSA-N 451.342 3.389 0 40 JGAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1 32868747 ZHINWZYXLFSYIH-UHFFFAOYSA-N 493.541 3.144 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1)N1CCCCC1 35380173 PRPVUJBRUDNDNB-UHFFFAOYSA-N 463.607 3.371 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccc(C)s4)[nH]n3)CC2)c(OC)c1OC 36741555 YUBMRBVUNCTYHT-UHFFFAOYSA-N 456.568 3.430 0 40 JGAB Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)Nc4cccc(C(C)C)c4)nc23)CC1 49400092 KUJXYJKCJZKXHN-UHFFFAOYSA-N 485.592 3.288 0 40 JGAB COc1ccc(NC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 49543462 NUZUTWOUOPGVMY-UHFFFAOYSA-N 480.517 3.241 0 40 JGAB biogenic O=C(NCc1cccc(OCCN2CCOCC2)c1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 60318997 VJGAKQWIJMTYQK-HSZRJFAPSA-N 455.574 3.065 0 40 JGAB CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc1O 64774615 RBGZFHNLYDWXSK-ZDUSSCGKSA-N 480.550 3.057 0 40 JGAB O=C(CN1CCN(c2ccc(C(=O)NC3CC3)cn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 97527634 GXMBJIFQLUJAJS-UHFFFAOYSA-N 481.906 3.407 0 40 JGAB Cc1ccc(-c2nnc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c3ccccc23)cc1S(N)(=O)=O 100746360 QKZUMGITWTVBMJ-HKUYNNGSSA-N 487.585 3.038 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 101166543 WYYXNWXNHNQWST-DLBZAZTESA-N 476.718 3.343 0 40 JGAB O=C1[C@]2(Cl)[C@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C6(OCCO6)[C@@]3(Cl)[C@@]1(Cl)[C@]5(Cl)[C@]24Cl 104078479 UZHUGHAQQNUABM-GVNZCOONSA-N 479.785 3.187 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1 222658977 SENNLUMIWBFTDL-CQSZACIVSA-N 467.385 3.494 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222965798 NCDJPAIYXVOSSA-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223012909 AEBHWQKLHOBWAQ-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 223084816 RNOOCKDUIARCAG-LBPRGKRZSA-N 465.022 3.495 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 223688640 XTQOIHPTZWIGAQ-UHFFFAOYSA-N 480.892 3.329 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1C 223695458 VOVKJHDDYVIVHV-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 223710248 QAHXBEWFPPZMMA-UHFFFAOYSA-N 480.892 3.329 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224066975 WAVOMPGPNQLQAO-SFHVURJKSA-N 480.030 3.010 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224150904 JTQRGEROECBQPY-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224615644 QTQLNSRIIJISIP-NRFANRHFSA-N 498.020 3.231 0 40 JGAB CC(C)Oc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224620598 PWJLQIZIRBBCQQ-UHFFFAOYSA-N 459.612 3.152 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224660509 JKBBEMNPYGWCQG-QFIPXVFZSA-N 499.633 3.109 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc(F)c(F)c1 225317599 QRVOWXONEPGGMC-UHFFFAOYSA-N 465.522 3.386 0 40 JGAB CC(C)(C)CC(=O)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225427736 VQPRCFNTMJXVBD-UHFFFAOYSA-N 457.644 3.107 0 40 JGAB biogenic,in-vitro COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225714060 DPZVGOWKRFRVMJ-UHFFFAOYSA-N 463.581 3.211 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OC)c(NCc4ccncc4)c3)CCN2C)c1 257221952 DRGUFUWKPFHUEF-XMMPIXPASA-N 473.577 3.191 0 40 JGAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CC[C@]4(C3)CN(c3ccccc3)C(=O)CO4)c2)n1 257247614 IZTGHSRIVZPMEY-SANMLTNESA-N 457.534 3.485 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1 257289336 PYEOQZUMFBFZBG-VWLOTQADSA-N 490.597 3.233 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OCC 408587319 TXAKPOZBVRJDHI-UHFFFAOYSA-N 482.511 3.258 0 40 JGAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408609542 PAAICRLPRZOQLM-UHFFFAOYSA-N 466.485 3.304 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)ccc21 408629578 DTAMSIHCTCPWAU-UHFFFAOYSA-N 484.965 3.364 0 40 JGAB COc1cnc(C(=O)N2C[C@H](c3ccnn3C(C)C)[C@@]3(CCCN(Cc4ccccc4)C3=O)C2)nc1 585106438 HGTHHBZNWRBJGW-AJTFRIOCSA-N 488.592 3.311 0 40 JGAB C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)Cc1ccccc1)CC2 643564895 LXFTWWNRNOLTBR-QFIPXVFZSA-N 491.632 3.264 0 40 JGAB O=C(O)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643579572 APRAJUOZEMSYJT-UHFFFAOYSA-N 489.572 3.288 0 40 JGAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccn2)cc1 2206281 TYFYBLBBBXVOMT-UHFFFAOYSA-N 480.575 3.016 0 40 JGAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1 2632383 ZMEZUQGBNVVHJV-UHFFFAOYSA-N 480.901 3.370 0 40 JGAB CSCC[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O 3301780 SVQRFRZMEZQQAU-INIZCTEOSA-N 478.473 3.188 0 40 JGAB COC(=O)CNC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1 3377832 MBNOHOJFOCXIDF-UHFFFAOYSA-N 465.556 3.496 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6134290 YWTFJFYJMMLRLY-GOSISDBHSA-N 473.530 3.107 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 8763166 WOQBEMQFEMPSLJ-GOSISDBHSA-N 490.965 3.323 0 40 JGAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 8915888 OMXYUQZFXFHEQK-IERDGZPVSA-N 453.516 3.314 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 9118382 QWKOHFWQFRCDKD-UHFFFAOYSA-N 467.547 3.018 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9156077 HEYBEXNXUVFDMK-UHFFFAOYSA-N 481.622 3.344 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2nn(C)c(=O)c3ccccc23)ccc1C 9245270 FGVZALGSSCXMAV-UHFFFAOYSA-N 478.530 3.304 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2ccc(F)cc2)CC1 9255196 RBKIWYAQWTVNHN-UHFFFAOYSA-N 476.618 3.179 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC[C@@H](O)c2ccccc2)cn3C2CC2)CC1 9423741 JVNZNSNSLNTEDV-RUZDIDTESA-N 478.568 3.081 0 40 JGAB O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)NC(c1ccccc1)c1ccccc1 9438668 DIRSFAKONJYVMX-UHFFFAOYSA-N 468.456 3.467 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c1 9509986 KYYUMHGWNQCBEC-UHFFFAOYSA-N 490.541 3.353 0 40 JGAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748220 ZQCJTENQENEDDW-FQEVSTJZSA-N 475.586 3.439 0 40 JGAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849284 HLLQYDGMOBLMTG-UHFFFAOYSA-N 471.418 3.331 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(c3ccccn3)CC2)c1 9951036 LISRPHFWZOXDPV-UHFFFAOYSA-N 480.590 3.186 0 40 JGAB COc1ccc(-c2nnc(O)c3c2[C@H](c2cccc(Br)c2)n2nnnc2N3)cc1OC 10297362 KAGUYPNXDKGGAC-SFHVURJKSA-N 482.298 3.310 0 40 JGAB COc1cc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc(OC)c1OCC(N)=O 10384247 IOLUHSHNNVMDLD-INIZCTEOSA-N 496.560 3.368 0 40 JGAB C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11919111 RBMHXGNZCSVWQG-GJZGRUSLSA-N 474.355 3.439 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCc1ccc(F)cc1 12140773 LROICYVBXCJYEW-UHFFFAOYSA-N 461.424 3.493 0 40 JGAB O=C1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12323591 LATFNSOFGIDPFZ-KRWDZBQOSA-N 483.450 3.416 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1 12531729 VBKNQLCYGXENNG-FTRDYKAISA-N 496.629 3.074 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccccn1 12592841 OUDHJOCUEKZLKD-IBGZPJMESA-N 450.564 3.084 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2C[C@@H]2C)cc1 12780643 AXBDBZZQJZHMRJ-JXFKEZNVSA-N 460.552 3.493 0 40 JGAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 12789027 OAPWUENLCINTGL-SFHVURJKSA-N 460.538 3.379 0 40 JGAB Cc1nn([C@@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12802212 UNTVBAGJLIASCS-SFHVURJKSA-N 456.568 3.060 0 40 JGAB CCCCCN(C(=O)CCC(=O)OCc1cccc(F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12867628 KGCFYYZXYWDVJE-UHFFFAOYSA-N 476.549 3.105 0 40 JGAB COC(=O)c1c(NC(=O)CN2Cc3c(OC)ccc(OC)c3[C@H](O)C2)sc2c1CC[C@H](C)C2 12929064 DELNDITVHDPITQ-XJKSGUPXSA-N 474.579 3.164 0 40 JGAB C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)c(Cl)c1 13016277 IDRZUJWOQWFFHM-LBPRGKRZSA-N 463.408 3.496 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 13072206 KHMGLYKGTZRFSB-KDURUIRLSA-N 487.622 3.451 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(O)nc([C@@H]4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc32)c1 13083337 ACAHQHBAVHTJHI-HXUWFJFHSA-N 492.605 3.301 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)NCCc1ccccc1 13581914 XQMNXGZVFRKAEB-UHFFFAOYSA-N 497.592 3.318 0 40 JGAB COc1ccc(N(CCCC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)cc1Cl 13681589 VMLZOBIVQOMOTF-UHFFFAOYSA-N 496.029 3.252 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1 14162223 YMGWBCMAJVKETH-UHFFFAOYSA-N 499.564 3.435 0 40 JGAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 14200800 ZLEBUQNCVOPVFW-JOCHJYFZSA-N 485.540 3.171 0 40 JGAB CCN(CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 14577360 IWBKOIQDLDGHBW-QFIPXVFZSA-N 461.603 3.426 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(F)cc2)n1 15356139 DDRWIWGBHVXURT-UHFFFAOYSA-N 452.511 3.403 0 40 JGAB O=c1[nH]c2ccccc2n1CCCN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 15407629 VWTRJZQEGZXTMV-UHFFFAOYSA-N 469.394 3.033 0 40 JGAB Cn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)ccc1=O 16045447 WLGOUBSDVJPYLW-UHFFFAOYSA-N 453.307 3.140 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCC2 16689471 PBFGCAKLTNZWTM-GFCCVEGCSA-N 458.565 3.244 0 40 JGAB O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19335490 UYKUQPQBGBIASR-UHFFFAOYSA-N 482.512 3.152 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]3[C@H]2O)cc1OC 20466109 QMYFFOGQXBMUSD-ATGSCIKLSA-N 474.642 3.327 0 40 JGAB biogenic,in-vitro O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(F)c1 20614414 GOPBLZBXTAQCOT-QHCPKHFHSA-N 490.535 3.173 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 21453811 DQTJFGXSVKQCQN-CQSZACIVSA-N 461.312 3.301 0 40 JGAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)C(C)(C)C)c1 21577382 MIOVWYJJZAJYHQ-UHFFFAOYSA-N 482.606 3.295 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698098 FRSURWJWKCVPDF-VWLOTQADSA-N 476.577 3.478 0 40 JGAB c1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929089 LSNJQFBKFOVZDV-SANMLTNESA-N 468.561 3.357 0 40 JGAB Cc1ccc(C(=O)C2CCN(C(=O)c3sccc3S(=O)(=O)N3CCOCC3)CC2)c(C)c1 24455284 IXANVJSKBKZANN-UHFFFAOYSA-N 476.620 3.121 0 40 JGAB Cc1cccc2c(=O)n(CCCC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)cnc12 24708639 AMXQFJOWPPAGHM-UHFFFAOYSA-N 494.617 3.249 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)c1 31290297 FKMZPKLLLBWLMG-HNNXBMFYSA-N 456.495 3.318 0 40 JGAB COc1ccccc1OCC(=O)Nc1nc(-c2ccc(I)o2)ns1 32594196 FHNXGUUEHNSCQP-UHFFFAOYSA-N 457.249 3.429 0 40 JGAB NC(=O)N[C@H](CC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1F 32796290 CWWRAENYJAVHMK-GOSISDBHSA-N 467.328 3.217 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(Cc3nc(C)no3)CC2)sc(-c2ccccc2)c1C 32927174 XANWCDVBWHEUQL-UHFFFAOYSA-N 483.594 3.348 0 40 JGAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 44847856 ZDLKCLDURQVOOY-UHFFFAOYSA-N 468.934 3.446 0 40 JGAB CC[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063928 ITCQHRIEONFPRW-QZTJIDSGSA-N 470.522 3.138 0 40 JGAB COCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21 100872973 BBSVTTSBLYVLGE-CYVLTUHYSA-N 466.393 3.106 0 40 JGAB CSCC[C@H](C(=O)OCC(=O)c1ccc(C)c(C)c1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101220553 PUENTIOGXWXVIK-GLXODFCBSA-N 467.587 3.204 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102095730 JVAGYIIXPNPQPD-UJLKNZRXSA-N 451.906 3.491 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)C1 103300004 GLQQZFVSLMBNRH-BVFVYWQFSA-N 486.657 3.215 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224078087 XILKGBPVRZTSLA-HXUWFJFHSA-N 487.666 3.346 0 40 JGAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224492737 FHQVGHFFKHFCKF-QFIPXVFZSA-N 497.013 3.022 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2C)S(C)(=O)=O)c1 224768251 RKMVXZCYLGPLJR-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 225255537 GQXPJTMOXLQLMI-MRXNPFEDSA-N 464.971 3.475 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1Cl 225418983 ZCJWYUAJIDWTQM-UHFFFAOYSA-N 468.959 3.347 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4sc(NS(C)(=O)=O)nc4C)cc32)cc1 225876073 JABHXAGXTRSMLB-UHFFFAOYSA-N 486.575 3.287 0 40 JGAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1 226087933 YFKHFOXMSPVXQF-UHFFFAOYSA-N 485.400 3.262 0 40 JGAB COc1cc(OC)c(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(N)=O)C2)cc1Cl 257286003 PJTDMVDDPLSRII-QFIPXVFZSA-N 482.986 3.083 0 40 JGAB COc1ccccc1-c1cccc(C[C@@]2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCCO2)c1 257319362 VSBJCCRAKIQDHK-AREMUKBSSA-N 486.634 3.386 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)ccc21 408622659 QHVADPIVTFDYKS-UHFFFAOYSA-N 464.547 3.096 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1 408637099 XQSDMNNHASKHLN-UHFFFAOYSA-N 482.558 3.321 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408657582 HBJOYYJXMZZUQI-MSQQIKOBSA-N 474.557 3.428 0 40 JGAB COc1cc([C@H]2NC(SCC(=O)O)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 408990533 NSWDNHWLOMJORF-HXUWFJFHSA-N 471.535 3.443 0 40 JGAB COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731891 NYKCTSJIRSQAKY-FQEVSTJZSA-N 465.502 3.313 0 40 JGAB biogenic O[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCn3cccn3)c2)C1 585274878 QCCOXDFULUCKBK-XMMPIXPASA-N 457.958 3.258 0 40 JGAB CC(C)(C)N1C[C@@H](NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1=O 1565524277 DTLYYAXCDKFTHJ-INIZCTEOSA-N 450.491 3.060 0 40 JGAB COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 1361977 DGMMPWOQQJJOMS-UHFFFAOYSA-N 490.603 3.464 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1Cl 1809587 XCCPTWJRABSHBC-CNSVBDKNSA-N 486.952 3.217 0 40 JGAB Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)cc1 2168617 PLWARVYKYFATCS-STZFKDTASA-N 452.532 3.469 0 40 JGAB O=C(OCC(=O)N1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 3240996 FUAPZNHPSGABMW-UHFFFAOYSA-N 487.397 3.481 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Br)cc1F 3434113 WVBVHIMOKSLGPG-UHFFFAOYSA-N 485.331 3.168 0 40 JGAB Cc1cc(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)no1 3671722 STKLYFVMIIAVNA-CAZKKTPXSA-N 492.329 3.320 0 40 JGAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 3841349 TWDOAOTUUSGZPP-VQTJNVASSA-N 484.622 3.252 0 40 JGAB biogenic,in-vitro CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2)CC1 4109510 UHQDKSWOIUDDKG-UHFFFAOYSA-N 470.595 3.279 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6134792 GQABBTHLTNOTAD-LJQANCHMSA-N 480.594 3.084 0 40 JGAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 8671395 KXKJHRFLIAEMER-HSZRJFAPSA-N 455.555 3.447 0 40 JGAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 8765370 KARAYELYATWDMS-OWQNAKTJSA-N 454.306 3.077 0 40 JGAB biogenic O=C(COC(=O)COc1ccc(Cl)cc1Br)NCc1ccc2c(c1)OCO2 8884476 RJDLWEAVSZHUEW-UHFFFAOYSA-N 456.676 3.070 0 40 JGAB CCOc1ccc(OCC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)cc1 8910206 XMYWJGCWKJRDQW-UHFFFAOYSA-N 461.927 3.370 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1nnc(C3CC3)s1)n2CC 9120583 UKGWPYIOXUNVNO-UHFFFAOYSA-N 476.628 3.387 0 40 JGAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2F)cc1Cl 9159890 MEQCFJMLNBMGTE-UHFFFAOYSA-N 453.861 3.144 0 40 JGAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)n1C 9263812 RLIRSYSKZNNPJL-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB COc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1NS(=O)(=O)c1ccc(F)cc1 9441939 BNYPWPLUVPABHV-UHFFFAOYSA-N 497.504 3.260 0 40 JGAB COc1ccc(C(=O)NC[C@@H](Cc2ccccc2)N(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 9515706 YKQMXJRXIFNACQ-XMMPIXPASA-N 495.645 3.419 0 40 JGAB COc1cc(C[C@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc(OC)c1O 9576272 UNSGBZPWUXKULU-CVDCTZTESA-N 455.532 3.259 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4ccccc4CC)c(-c4ccccc4)cn23)n(C)c1=O 9713279 TUUAZMBIFHXBNV-UHFFFAOYSA-N 457.534 3.405 0 40 JGAB COc1ccc([C@H](CNC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)N2CCCC2)cc1 9744411 WYNQLYIDVOITEA-SANMLTNESA-N 493.652 3.415 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 9883277 DNUSFZJJQFXZKS-UHFFFAOYSA-N 464.849 3.127 0 40 JGAB CN(C)CCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 10111536 NZXSQBOJKUOKBO-UHFFFAOYSA-N 463.909 3.232 0 40 JGAB CC(C)CN1C(=O)CC(=O)N[C@H]1SCC(=O)NCCC(c1ccccc1)c1ccccc1 10426533 JVIMFMRUMAWCOQ-RUZDIDTESA-N 453.608 3.346 0 40 JGAB C[C@H]1CCc2ccccc2N1C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCCC1 10843827 UKWWTHZFAAFDBW-INIZCTEOSA-N 462.593 3.447 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C(C)C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1 10922614 DIVUJWYVVYROEV-MRXNPFEDSA-N 493.655 3.185 0 40 JGAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 12137666 ROEQYENUMIWWDH-UHFFFAOYSA-N 462.578 3.469 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)n1 12545244 MBUNIJBNKXXOCZ-LJQANCHMSA-N 470.480 3.282 0 40 JGAB O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)Nc1ccc2c(c1)OCCO2 12638660 MGXISOZLEULQOE-UHFFFAOYSA-N 474.452 3.141 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C(=O)NC3CC3)c3ccc(F)cc3)CC2)cc1 12746260 NRISJIYHJKLDEU-QHCPKHFHSA-N 459.587 3.275 0 40 JGAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12797087 AIMVKMSOSLHVCQ-LRYXAPPNSA-N 484.037 3.259 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cs2)cc1 12810377 OKPDFGABVNAAFH-UHFFFAOYSA-N 484.647 3.448 0 40 JGAB Cc1ccc(Cn2cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(-c3ccc(C)cc3)n2)cc1 12846182 JYSJGROHULWJMA-XMMPIXPASA-N 492.645 3.160 0 40 JGAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 12853584 CLDIFWGXQAJHFG-UHFFFAOYSA-N 499.337 3.284 0 40 JGAB CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 12863944 LCQCXBNKKAGCCX-YDLGPDHBSA-N 484.593 3.091 0 40 JGAB O=C(CN(Cc1cccs1)Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13164316 SYQWNXRMXGQGPU-UHFFFAOYSA-N 491.660 3.471 0 40 JGAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495547 QERZYBGWZRVMCH-PZJWPPBQSA-N 480.569 3.491 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 13497497 LJWQEQSRODLKGH-DEOSSOPVSA-N 461.497 3.425 0 40 JGAB C[C@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 14076580 RSKUCROSXZAPPP-KRWDZBQOSA-N 488.562 3.093 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3ncccc3c2=O)cc1OC 14244031 CXLXTGVZCGWOIR-GOSISDBHSA-N 475.530 3.248 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c1 14827917 WFMOIHBRJQDRJO-UHFFFAOYSA-N 476.643 3.314 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2cccc(Cl)c2)cc1 17041464 KICBGYIOMGICNC-UHFFFAOYSA-N 458.971 3.384 0 40 JGAB Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n(C)c1=O 17148762 QBCLBFCWBVBWPG-UHFFFAOYSA-N 472.332 3.471 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)c1 17968760 QXNKWVWTJZMNIL-UHFFFAOYSA-N 487.512 3.211 0 40 JGAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1 20024601 QAVSKQWSXYVTQP-MRXNPFEDSA-N 481.412 3.280 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2cccs2)cc1S(=O)(=O)N(C)C 21480621 MJTYQHNTMJHHMB-UHFFFAOYSA-N 486.571 3.333 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 22444671 PDCSZUHONQCDCZ-UHFFFAOYSA-N 457.596 3.252 0 40 JGAB 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COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccco1)N1C=Cc3ccccc3[C@@H]21 34857813 IFSXNBBABVUPIP-BJESRGMDSA-N 468.465 3.465 0 40 JGAB O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nnc(SCc2ccccc2F)s1 36242268 MALKTGUZANAMBT-OGRXGRENSA-N 458.540 3.105 0 40 JGAB COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccccc3SC)CC2)cc1 43942585 MUZJUPOSTPDFIR-UHFFFAOYSA-N 455.580 3.162 0 40 JGAB C[C@@H]1CCCCN1C(=O)c1nnc2sc(-c3cccc(I)c3)nn12 57354638 GNTFAGAPNKTCRR-SNVBAGLBSA-N 453.309 3.472 0 40 JGAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c12 57607238 ZVKKPXPRGYKMAR-JOCHJYFZSA-N 462.529 3.344 0 40 JGAB CN(C)S(=O)(=O)c1ccc(CNC(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 58356627 VKTMLLNOWQXPPO-QFIPXVFZSA-N 466.563 3.116 0 40 JGAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1CCO 67301313 VSLMCJJEHRZFDN-UHFFFAOYSA-N 463.431 3.228 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2[S@@](=O)CC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 72272764 YZWMDYISBGIYEG-OGPYBGEISA-N 490.965 3.496 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(Cc3ccccc3Cl)CC1)C=C2 96224062 YKBKLVKQINDTNJ-UHFFFAOYSA-N 469.969 3.057 0 40 JGAB O=C(CCc1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97943534 CTQUUPYSJVTTPS-QFIPXVFZSA-N 479.968 3.120 0 40 JGAB O=C(O)[C@H]1[C@H]2C[C@H]3[C@@H]4[C@@H](c5cc(Br)ccc5OC(=O)[C@H]31)c1sc(=O)[nH]c1S[C@@H]24 100818672 ZMJMJBZJCZCMAU-FCLMICNCSA-N 480.361 3.307 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C)cc1 136564703 LDMYBMBMHOJFJZ-NSHGMRRFSA-N 454.596 3.046 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223078282 DSLJLPVSGKXACZ-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223276914 QOZLHGWXEDIAHM-QGZVFWFLSA-N 498.020 3.433 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(C)c(N4CCCC4=O)c3)s2)c1 223450797 SJQOIUQSCIZTKY-UHFFFAOYSA-N 471.564 3.335 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccc(C)cc2)cc1 223738249 MVANSXVQCZNHJT-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224491015 HKJZALIXDRRWND-QFIPXVFZSA-N 460.596 3.269 0 40 JGAB CCCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 225011646 OGMSPNSSQJEEIK-JTQLQIEISA-N 465.022 3.495 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1 225242644 DYOFMQOUDAYNSW-HXUWFJFHSA-N 470.522 3.286 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(OC(C)C)cc3)S(C)(=O)=O)s2)cc1 225352037 TYUNHPJYLCLCET-UHFFFAOYSA-N 476.580 3.406 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)c1 226056786 QGAGRPRYJTXVTR-UHFFFAOYSA-N 471.373 3.342 0 40 JGAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)NC1CCCCC1 245230314 PCLFXUCTBIBBOH-GQBRKJBISA-N 492.620 3.025 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccccc1 252444317 BYBPTGAVQPQPDI-IRFCIJBXSA-N 452.429 3.474 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 260846187 IYPHMNFAVIQELP-CYBMUJFWSA-N 461.367 3.352 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408643261 QXBIUYJSMAADQW-TVCRXJPTSA-N 470.525 3.261 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1 408644966 IUQAYXNWGUAQAT-UHFFFAOYSA-N 450.875 3.266 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(C)c2)cc1 408675302 VHMBWYZDDOLHDG-UHFFFAOYSA-N 450.557 3.115 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)Nc1ccc(I)cc1 409345125 JWIXYQBZARYFKW-ZROIWOOFSA-N 465.272 3.361 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2cccc(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375359 JOIPPJXGCCSDDG-UHFFFAOYSA-N 488.953 3.394 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)N1CCO[C@@H](c2ccccc2Cl)C1 508099033 CQPCSNVANVYHDL-OAQYLSRUSA-N 466.003 3.451 0 40 JGAB Cc1ccc(=O)n(CCCOc2ccc(CN3CCOC[C@](O)(COc4ccc(F)cc4)C3)cc2)c1 585280585 PZXIJBOLKNIRHU-NDEPHWFRSA-N 496.579 3.407 0 40 JGAB COc1ccc(NS(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc2)cc1 614830974 IQQUIXQTIIEAQC-UHFFFAOYSA-N 476.532 3.136 0 40 JGAB CCn1nc(C(=O)N2CCCN(C(=O)CC(C)C)c3ccccc3CNCC2)c2ccccc2c1=O 643557597 QYBQEROWSYAZEP-UHFFFAOYSA-N 489.620 3.431 0 40 JGAB O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643557887 ZDJMSAQVAGLVPF-HHHXNRCGSA-N 492.551 3.349 0 40 JGAB CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(C2CCCC2)CC3=O)CC1 958317665 BFZQFVLXYBXUTR-ZEQRLZLVSA-N 494.680 3.009 0 40 JGAB O=C(CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(F)c3)C2=O)C1)N1CCCC1 2037873408 IHCPHNGMHQDMLS-XDIPAPSNSA-N 479.596 3.365 0 40 JGAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)N(NC(=O)c2cccc(F)c2)C1=S 1077707 UNMJJOBKEUNBBH-INIZCTEOSA-N 493.358 3.079 0 40 JGAB Cc1sc(NC(=O)Cn2nnc3ccccc3c2=O)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C 1355551 KCTRKNKAGIGTMZ-UHFFFAOYSA-N 488.573 3.407 0 40 JGAB O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(NC(=S)Nc2ccc(C3=NCCN3)cc2)c1 1691355 PSPVLBNADUTMKF-UHFFFAOYSA-N 483.601 3.447 0 40 JGAB CSc1nc2sc3c(c2c2nnc(S[C@@H](C)C(=O)N4CCOCC4)n12)C[C@H](C(C)C)OC3 1769994 MKJQFGBLTJITOQ-GXTWGEPZSA-N 493.680 3.498 0 40 JGAB CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccco3)c(=O)n21 1774820 DTKTULGSLVCYDU-PHJXOXRPSA-N 482.558 3.189 0 40 JGAB COc1ccccc1/C=C/C=c1/sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O 2703029 GBKIHZLWRZACOZ-IACHMEEVSA-N 451.504 3.065 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)C[S@@](=O)C3)cc1 6184120 MPHBBKGLDZBRTP-JGCGQSQUSA-N 486.619 3.226 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)N[C@H](C)c1ccc3c(c1)CCCC3)c(=O)n2Cc1ccccc1 8776254 RAKCMDKSWLLAJC-LJQANCHMSA-N 485.588 3.184 0 40 JGAB CCOC(=O)c1c(NC(=O)c2nc(S(=O)(=O)CC)ncc2Cl)sc2c1CCCC2 8867363 RGVSBJKUMMNWDN-UHFFFAOYSA-N 457.961 3.293 0 40 JGAB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8898406 BQBNCRVDFHWJMD-HNNXBMFYSA-N 491.664 3.371 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 9183484 LCOLREGGAXYJLO-XOYGFPHKSA-N 490.581 3.318 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2CC(C)C)cc1 9284269 FNOPTEYEXIMDNB-HNNXBMFYSA-N 489.623 3.376 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 9319121 RINWDOONAVWFSS-UHFFFAOYSA-N 463.563 3.208 0 40 JGAB COc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)n1 9339357 RXUKPRBAANFABR-UHFFFAOYSA-N 451.468 3.277 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3[nH]2)c1 9444146 DPWSFRPODCSKQE-UHFFFAOYSA-N 452.540 3.340 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9463459 KXVCLTPLRXKZLR-OAQYLSRUSA-N 457.552 3.308 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccc(-c2nnco2)cc1 9491050 GREZCVNRQNOABZ-UHFFFAOYSA-N 468.510 3.388 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)cc1 9715760 TVOZKQPOHGCYSU-UHFFFAOYSA-N 489.528 3.476 0 40 JGAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1 9761666 AICXANFRAZOAPK-UHFFFAOYSA-N 497.298 3.079 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)c(Cl)c1 9994374 MQTYFTGIGDJSNG-UHFFFAOYSA-N 476.002 3.456 0 40 JGAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1 10041389 VZIUPVRKBFSSOQ-ACCUITESSA-N 481.578 3.376 0 40 JGAB C[C@H](CCc1ccco1)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 10055045 VXXZONLEVZVPAC-CQSZACIVSA-N 454.508 3.001 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccncc2)CC1 12543181 UUZZSYDECDVOQX-JXMROGBWSA-N 468.623 3.004 0 40 JGAB COCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 12660593 NRECVSCRSSHIGX-IBGZPJMESA-N 456.539 3.311 0 40 JGAB biogenic CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C3(c4ccccc4)CCC3)CC2)cc1 12797234 VCNFCHLQKHJYEU-UHFFFAOYSA-N 455.580 3.036 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OC(F)F)cc1 12801277 DBKOMJMMTUHTLU-IBGZPJMESA-N 470.494 3.391 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12886837 WBLDLYTXROMOHQ-OAHLLOKOSA-N 456.395 3.468 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 12982497 WHTJRMWOPLMLGF-UHFFFAOYSA-N 463.625 3.010 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1 13010207 YINDTGJHHOOEBQ-UHFFFAOYSA-N 489.269 3.266 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@@H](C)Sc4ccccc43)CC2)cc1 13030210 LPXITJLROLSPFT-LJQANCHMSA-N 459.637 3.219 0 40 JGAB CCn1c(SCC(=O)N(CC(C)C)CC(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13041849 OSCBAIFVQRHCCI-UHFFFAOYSA-N 496.699 3.310 0 40 JGAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)c4ccc5c(c4)NC(=O)CO5)c(=O)c23)C1 13086606 JZXSFJRAPHJLLM-CYBMUJFWSA-N 452.536 3.218 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13109688 VSRXJGAAQNXIGO-QGZVFWFLSA-N 487.578 3.394 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)cc2c1 13494270 HRVJVZSAKOXHTD-HSZRJFAPSA-N 458.566 3.247 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1F 13502965 JUWLLAFVLWVJIF-NRFANRHFSA-N 487.553 3.134 0 40 JGAB CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13505738 XCOIGCQBHDLWCW-VWLOTQADSA-N 498.580 3.202 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13508402 ZSDAZIISGGTKJK-XMMPIXPASA-N 461.522 3.178 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 13668684 WJGAELAYEBCZTA-UHFFFAOYSA-N 463.408 3.138 0 40 JGAB COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)N(C)C)cc1 15387785 YEZMKIJMPBXJQE-QHCPKHFHSA-N 473.639 3.132 0 40 JGAB COc1cc(Br)c(/C=C2/N=C(c3ccc(NC(=O)c4nc[nH]n4)cc3)OC2=O)cc1OC 16194813 YWOSYEXTKSOPPZ-VIZOYTHASA-N 498.293 3.181 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc4c(c3)OCO4)c12 16993070 PWRXRQGZNHIEHE-INIZCTEOSA-N 494.529 3.018 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(CC)CC(=O)NC(C)(C)C)cc2)cc1 18072578 XJOOQRQMJJWKAG-UHFFFAOYSA-N 461.584 3.263 0 40 JGAB CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)CN1CSCC1=O 19358543 ZRACIGMIPUEGEV-UHFFFAOYSA-N 450.538 3.080 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 20010130 BFTATSAMVZLJCT-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)ccc1O 20416394 OKSUZLFGNOAPGR-UHFFFAOYSA-N 493.586 3.148 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1 22186604 IABKHWYPATXYHI-UHFFFAOYSA-N 455.609 3.170 0 40 JGAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928710 XCMAIMKOFAHXNF-HSZRJFAPSA-N 450.587 3.353 0 40 JGAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@H]2C)OCO4)cc(OC)c1OC(C)=O 31861696 ASBSTGZTKLVUCD-NRSLUSSRSA-N 471.506 3.177 0 40 JGAB O=C(O)COc1ccc(Cl)cc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O 32597700 BIMSKOPXFUXJJY-NVNXTCNLSA-N 497.813 3.354 0 40 JGAB O=C(N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C1(c2ccccc2)CCCC1 32983178 RLNQRUHCSVZMPI-UHFFFAOYSA-N 470.591 3.193 0 40 JGAB CC[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641338 ZLOFQOKBHIXPKA-OAQYLSRUSA-N 482.585 3.127 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1cccc(OC)c1 66089856 PQFDSMCWCUOEPZ-MRXNPFEDSA-N 498.513 3.029 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc(OC)c1OC 67217894 GNTIZAJRZLHTQR-UHFFFAOYSA-N 481.530 3.187 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)c1 67218523 GXQHPPTWFZMAID-UHFFFAOYSA-N 462.531 3.428 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 100430936 LZMLSLOEAKZURG-AUHHBDSCSA-N 485.669 3.471 0 40 JGAB CCOC(=S)SCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C1C(=O)CCCC1=O 100898043 USPQBONAEMKYMJ-NRFANRHFSA-N 465.593 3.123 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC 102415069 IWKRRWJDZYLQFG-ZIFCJYIRSA-N 479.558 3.394 0 40 JGAB CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Br)ccc3N21 103458824 JHKYHFPGDQUJHE-UVBQOVKKSA-N 487.394 3.429 0 40 JGAB Cn1c(=O)c(C(=O)C[C@@H](NCc2ccncc2)c2ccc3c(c2)OCO3)c(O)c2ccccc21 104827538 MEPGXLZFYGYCTQ-LJQANCHMSA-N 457.486 3.472 0 40 JGAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 105430960 HUHVPBKTTFVAQF-AVJFOWIRSA-N 462.454 3.012 0 40 JGAB biogenic CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21 107723162 KFRLUHSIHLKJFT-UNOMPAQXSA-N 455.536 3.253 0 40 JGAB COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC(C)(C)C)cc1 223084929 STUUNRPYLAAPGV-GOSISDBHSA-N 479.577 3.403 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 223502980 FWIAQAACAGOKGT-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223519982 JSEBYYFCZQIOQQ-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(Br)c3)n2)cc1 223584927 MVMJBEXTZYSBOI-UHFFFAOYSA-N 468.329 3.385 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223879460 FCLHMHRWPPZNNZ-CHWSQXEVSA-N 493.434 3.429 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225066735 BULQVYNQKNLEHD-RTBURBONSA-N 477.602 3.232 0 40 JGAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCN(Cc3ccnc(N4CCCC4)n3)C2)n1 257240291 HSWSLZKVCOYNCD-HXUWFJFHSA-N 473.581 3.446 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408639274 FKNBINQFGOTXRU-NXBKFZNKSA-N 472.541 3.485 0 40 JGAB COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408665879 RRRMRTPHOSFJPK-LEABRGHYSA-N 496.519 3.069 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1 408672024 YRTXEOIBQCKVLJ-SFTDATJTSA-N 463.490 3.120 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(Cl)cc2)cc1OC 409409296 GXSYQNGHSBLRIR-UHFFFAOYSA-N 485.002 3.484 0 40 JGAB C[C@@]1(c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)cc2)NC(=O)NC1=O 517372491 HLOKRBJPTOLKQJ-DEOSSOPVSA-N 458.453 3.109 0 40 JGAB CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OC 585274053 UXJPOXRIYJTPHX-MUUNZHRXSA-N 495.620 3.484 0 40 JGAB O=C(O)COCC(=O)N1CCOCCOc2ccc(-c3ccncc3)cc2Cc2cccc(c2)C1 643572459 XSFDQHONAVXEAN-UHFFFAOYSA-N 476.529 3.178 0 40 JGAB COCCN1CCN(C(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)CC1 643576664 CKTFPJKPVMOQKS-UHFFFAOYSA-N 482.625 3.419 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@]3(CCCN(Cc4cccc(C)n4)C3)C2)c1 2056224543 LYDACNFPUDEOBP-DEOSSOPVSA-N 459.612 3.474 0 40 JGAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 1782141 WERTXCRIRCWPOB-QFIPXVFZSA-N 461.518 3.225 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2620603 DHFNRFNTMRWSEM-UHFFFAOYSA-N 483.521 3.318 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)NC1CCCCCC1 2639970 RFBRGIBDRQRPMP-UHFFFAOYSA-N 486.590 3.442 0 40 JGAB Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1 3632700 UKGGOUVIZPQVCA-UHFFFAOYSA-N 483.579 3.298 0 40 JGAB CC(C)CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134345 USFNAQMAPDSUAK-SFHVURJKSA-N 452.534 3.059 0 40 JGAB CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1 6148943 UJSFWEXZTGLPTR-DEOSSOPVSA-N 472.549 3.155 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 6196603 GRVMAANTPFBHHF-UHFFFAOYSA-N 458.580 3.425 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCOC)cc2c1 6196688 GXFAXHYRYNXSKJ-UHFFFAOYSA-N 455.580 3.459 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(OC)c1 6631684 NFBMFWMTABGPBS-FQEVSTJZSA-N 468.533 3.214 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 8968218 RJEZHPPYBHBTEA-IBGZPJMESA-N 482.580 3.339 0 40 JGAB O=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9128565 LLKFYZMPKZJQLD-UHFFFAOYSA-N 464.971 3.378 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 9288752 IJABYCOZWQGHDZ-GOSISDBHSA-N 471.579 3.252 0 40 JGAB CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)[nH]c(=O)n(-c2ccc(Br)cc2)c1=O 9331742 WYHLFLGEKBLBRL-LJQANCHMSA-N 467.323 3.053 0 40 JGAB biogenic CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1 9450410 LGMSAFOJMCXPBE-UHFFFAOYSA-N 482.957 3.392 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O 9493062 YQQGYMGMERWWEH-VWLOTQADSA-N 498.605 3.047 0 40 JGAB O=C(Nc1nnc(SCc2ccccc2F)s1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9585209 HFKYTCQHAQHBPO-UHFFFAOYSA-N 494.595 3.243 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1 9628457 KMASRXMWJGZLLF-UEXGIBASSA-N 450.601 3.022 0 40 JGAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1 9671308 MESUEZCCPQDAFS-UHFFFAOYSA-N 479.518 3.442 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)n2C)c1 9702133 IZKCXARNGDGWEM-UHFFFAOYSA-N 480.015 3.425 0 40 JGAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccccc2O)CC1)c1ccc(Cl)cc1Cl 10293948 QGTHIOJWTPGIQB-UHFFFAOYSA-N 450.322 3.306 0 40 JGAB Cn1cc(C(=O)N2CCN(C(=O)c3c(F)cccc3Cl)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666177 BDUGPHJPUDFSEM-UHFFFAOYSA-N 493.926 3.067 0 40 JGAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 12533196 GVTWRPYWINGFQO-LJQANCHMSA-N 493.633 3.418 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3ccc4c(c3)OCCO4)c2)cc1 12584825 LLBIBWOWJOGQJN-UHFFFAOYSA-N 468.531 3.240 0 40 JGAB COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1nccn1C 12602039 UTIUMDXTYWDNEM-QHCPKHFHSA-N 482.606 3.044 0 40 JGAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 12803138 WPBIELCQNKJFAF-KRWDZBQOSA-N 465.472 3.444 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12810292 MYCKFSSMZFPPKS-QFIPXVFZSA-N 457.958 3.168 0 40 JGAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12860302 CVHAVGRHEUVPFR-FQEVSTJZSA-N 467.513 3.032 0 40 JGAB C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C 12873713 RXTRTNQXCHNARZ-SCLBCKFNSA-N 453.520 3.185 0 40 JGAB CCn1c(CCC(=O)Nc2cc(C)cc(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13039250 FIZGVAIZCFKURE-UHFFFAOYSA-N 470.595 3.265 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C(=O)c2ccco2)CC1 13112942 NWXXHEIDFGXKHN-UHFFFAOYSA-N 479.986 3.096 0 40 JGAB CCCN(CC1CC1)C(=O)CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O 13117369 APMJRVCQAXTLMI-UHFFFAOYSA-N 465.550 3.148 0 40 JGAB COCCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 13164328 CFKDBTJZVISXAN-UHFFFAOYSA-N 488.617 3.305 0 40 JGAB CCOc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504819 IWXKHSWLQYZRPP-DEOSSOPVSA-N 490.539 3.400 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 13677686 WSCOKORXMQTLKX-ROUUACIJSA-N 473.595 3.263 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14246389 OWPADIYLGAPRQM-OAQYLSRUSA-N 489.981 3.264 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc3ccccc3oc2=O)c2ccco2)cc1 15781149 SLXCRCGIIYSNGV-NRFANRHFSA-N 453.472 3.340 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 16500684 XVGLSWRNJXOZEP-HNNXBMFYSA-N 484.500 3.410 0 40 JGAB CCCN(CC1CC1)[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](N(CCC)CC4CC4)C3=O)cc2)C1=O 17166634 DNQLRXCCTIPAPK-ZEQRLZLVSA-N 494.636 3.194 0 40 JGAB CCOc1cc(C(=O)Nc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)cc(OCC)c1OCC 17317040 CMECBOYSGRJNQX-UHFFFAOYSA-N 455.515 3.275 0 40 JGAB Cc1cc(=O)oc2cc(OCC(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12 18012246 LMHGBNFGJXBRSK-UHFFFAOYSA-N 464.396 3.476 0 40 JGAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCC(=O)NC3CC3)c2)cc1 18092500 GXKYAMWUECCPJV-UHFFFAOYSA-N 493.585 3.099 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc2nsnc12 19078163 NXBBOWYKWHIFPL-MRXNPFEDSA-N 478.983 3.378 0 40 JGAB COc1ccccc1N1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19236410 WWVIQNYDBHIDJC-DEOSSOPVSA-N 487.608 3.498 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 19236998 GRSNZIXTAIBHDL-ZTVFFDQVSA-N 498.535 3.328 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20487125 UJEULRDLSXKLJB-UHFFFAOYSA-N 452.580 3.426 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1 22271778 VVTMVUBEWVGRIC-QHCPKHFHSA-N 498.601 3.309 0 40 JGAB c1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929093 LSNJQFBKFOVZDV-AREMUKBSSA-N 468.561 3.357 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C 23042639 LNQHQMBMOXNCPA-UHFFFAOYSA-N 460.474 3.266 0 40 JGAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1ccc2c(c1)OCCCO2 23714335 TVGAUSMVWRNCES-UHFFFAOYSA-N 460.483 3.410 0 40 JGAB O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 24732287 UNQAXMHOBIQNCI-UHFFFAOYSA-N 459.380 3.487 0 40 JGAB Cc1cccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C 24924063 ROXGZTCUYJXWRB-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB CCCNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 26893609 ZLUASEFWDQZHNB-FQEVSTJZSA-N 461.584 3.449 0 40 JGAB Cc1nn(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(=O)c2ccccc12 29333462 WDQVDRPIDMYPNP-UHFFFAOYSA-N 462.531 3.169 0 40 JGAB C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 30884120 FATIOIGKGMXGLD-VKJOOLBJSA-N 470.639 3.412 0 40 JGAB biogenic,in-vitro CCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3cc(OC)ccc3OC)nnc12 35528298 ZWWKJTUEVGMRSS-UHFFFAOYSA-N 469.567 3.172 0 40 JGAB CC[C@H](C)[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 36584809 XFOSPLNUXDMUSD-SJCJKPOMSA-N 451.545 3.373 0 40 JGAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCC(C(=O)NCCO)CC4)c23)C1 48325053 SOASNHAWSMKGHR-HNNXBMFYSA-N 451.596 3.203 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318501 VICSESCBRYEDTO-RUZDIDTESA-N 478.593 3.387 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCCCc1ccccc1 57426526 RTEJACUTYQKCQO-UHFFFAOYSA-N 451.523 3.161 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1 58173881 VDKQNHSVVJNIHO-OUKQBFOZSA-N 457.578 3.290 0 40 JGAB CCn1c(=O)c(C(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O 62679069 OEZIEHRXFAQABO-IBGZPJMESA-N 489.601 3.290 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCCc3ccc(Cl)cc3)c2=O)c1 67205680 KOUWSWIVIUJRIG-UHFFFAOYSA-N 483.977 3.294 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1F 101086222 ZIFOZVIANOGBCY-DLBZAZTESA-N 485.273 3.440 0 40 JGAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cccc2c1N=S=N2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 103125774 FENWIXCPEGLSKT-VBQJREDUSA-N 456.524 3.261 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c1 103931027 VIQVDNKQEKPAQX-MOKWFATOSA-N 492.638 3.163 0 40 JGAB COc1cc(C(=O)N[C@H](CCSC)C(=O)/N=c2/sc3ccccc3n2C)cc(OC)c1OC 104991947 ULWQDOONHKXBQA-KEWXSAMVSA-N 489.619 3.245 0 40 JGAB C[C@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108859093 OLZCFLHZKVFRNW-LSTDLKDCSA-N 466.575 3.098 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1 138564554 PLJIJYIWUUSOQG-QHCPKHFHSA-N 499.567 3.497 0 40 JGAB O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CN(Cc2ccccc2F)CCS1(=O)=O 200245004 ZTBITMFBCUYPPF-QFIPXVFZSA-N 479.537 3.002 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222578683 MTJXDZMXYFHWCT-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c2ccccc2O1 222797717 BTZQWJJQWHNKSF-QHCPKHFHSA-N 496.541 3.142 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(OC)c(OC)c1 223957315 VMCKKSOKFFNWDN-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB O=C(CCCSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224490856 CXRHMZXKBJRBNF-UHFFFAOYSA-N 499.054 3.428 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCC4)c3)CC2)c1 224621594 VWSVJAPFCJVODE-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1cc(Cl)ccc1OC)S(C)(=O)=O 224760296 NTLLFSGZKIPTSI-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225052998 PTFDQJDXYRAYDH-NRFANRHFSA-N 473.639 3.055 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225589438 ONYUBHYZBIBBDX-QGZVFWFLSA-N 453.514 3.144 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nnc(SC)s3)cc2)cc1OC 225625118 NGSAYBBKMKWGSG-UHFFFAOYSA-N 480.593 3.355 0 40 JGAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 408527613 FAXPWYSXXHBUKS-UHFFFAOYSA-N 497.592 3.340 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCC(=O)O 409008962 PIOOADUJUSVFLS-OVCLIPMQSA-N 461.268 3.409 0 40 JGAB COc1ccc(NC(SCCOc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409369461 BVKICXBKQVZNAD-UHFFFAOYSA-N 455.536 3.490 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCN3CCCCC3)CCO2)C1=O 643555724 AWVDVPRKYBLHPG-MHZLTWQESA-N 471.642 3.114 0 40 JGAB CCN1CCN(CC(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)CC1 643559259 SNHFSCDWNYRVGR-AREMUKBSSA-N 491.076 3.269 0 40 JGAB COc1ccc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)c2ccccc12 643564074 CZGRWIKXMZKPRL-PMACEKPBSA-N 495.620 3.281 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N[C@H]1COc2ccccc2C1 1676140076 DEXGRPGXLSYRBX-HXUWFJFHSA-N 455.511 3.429 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1 714394 ODFGILQSJSICTC-YOEHRIQHSA-N 466.275 3.172 0 40 JGAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc(NC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)n1)OC2=O 1020390 LBALLYYZMFFFMB-NGSHPTGOSA-N 469.538 3.202 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)N1CCN(c2ccccc2)CC1 2496871 AHLDGMABWLLFIG-UHFFFAOYSA-N 482.606 3.461 0 40 JGAB Cc1nn([C@@H](C)C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Br 2777529 LKKXHYZKYJJNAF-KOLCDFICSA-N 464.389 3.490 0 40 JGAB O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2952372 AUZWCYVVRYTSST-UHFFFAOYSA-N 474.483 3.228 0 40 JGAB O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccc(Br)cc1 4019008 HJRMKVHAAFKGJW-UHFFFAOYSA-N 455.312 3.360 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281338 GYTHJIRAPMZIPW-DEOSSOPVSA-N 485.548 3.470 0 40 JGAB COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)cc1OC 8604908 UFLTZHZASUWKCH-UHFFFAOYSA-N 488.544 3.074 0 40 JGAB CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3)c2=O)CC1 8605828 CTGSBVSITZPHGS-UHFFFAOYSA-N 482.606 3.194 0 40 JGAB COc1cc(CN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)C2CC2)ccc1OC(F)F 8718575 SWNKEBDLDLWJCF-UHFFFAOYSA-N 451.470 3.042 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)nnc1N1CCOCC1 9205566 XOTLUQOHADPYLE-KRWDZBQOSA-N 481.578 3.111 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCc2cc(=O)n3ccsc3n2)nc1 9464166 SPJLDEQWZPSUCR-UHFFFAOYSA-N 450.611 3.397 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Cc1ccccc1 9464691 PHEPNZQTKVGGLN-FQEVSTJZSA-N 497.583 3.395 0 40 JGAB COc1ccccc1CCNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 9507343 OVKQLBFSUGJEGM-JOCHJYFZSA-N 494.617 3.480 0 40 JGAB Nc1nc(SCC(=O)Nc2nc3ccccc3s2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1 9518207 VZAGUWDTNWLXIH-UHFFFAOYSA-N 488.501 3.223 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCCC1 9602688 VCFAWDUQAMNHGW-UHFFFAOYSA-N 483.641 3.026 0 40 JGAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)CC(=O)N3)cs1)S(=O)(=O)/C=C/c1ccccc1 9684348 CMJQUUYYYDSSMW-MDZDMXLPSA-N 468.560 3.176 0 40 JGAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748783 ZHWOECRUORBXTQ-IBGZPJMESA-N 475.586 3.439 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(C(C)=O)c1 9761875 CSPMJFIZTMQFIX-UHFFFAOYSA-N 469.881 3.283 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9789206 IERHGPSVPWZVCW-NDEPHWFRSA-N 486.572 3.102 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1 9813444 JSDVYZBKNHKBLW-UHFFFAOYSA-N 460.368 3.017 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)CC2=O)c1 9847315 HLTHQEWTIQDCII-AWEZNQCLSA-N 450.524 3.016 0 40 JGAB CC(C)c1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1 9851784 MUPVGLDVGSNDAB-UHFFFAOYSA-N 471.565 3.121 0 40 JGAB O=C(NC1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1)c1ccccc1 9908888 BRKJCIAXSCRRAA-UHFFFAOYSA-N 491.613 3.299 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1OC 9989055 ONXMGCFQSBSMOL-FQEVSTJZSA-N 452.294 3.416 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1cccs1 10680267 ACBXGOHRBZCGGK-UHFFFAOYSA-N 455.410 3.187 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NC(=O)NCCc1cccs1 11122240 OGCLMYTVLFFKKC-UHFFFAOYSA-N 468.560 3.260 0 40 JGAB CC(=O)N(c1nc(COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cs1)c1ccccc1F 11337330 RDLLYAAWRQQSLK-UHFFFAOYSA-N 482.493 3.376 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1 11916576 BIILFSWMRKFTEO-INIZCTEOSA-N 470.526 3.187 0 40 JGAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12296766 TWTMAAYOQGHXKM-GHTZIAJQSA-N 454.036 3.121 0 40 JGAB biogenic O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12676742 JPEPJDYHVOGOEN-FARCUNLSSA-N 480.945 3.187 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(N)=O)n3C[C@@H]3CCCO3)cc12 12707131 FEXDIZQAXRMFNJ-HNNXBMFYSA-N 454.581 3.410 0 40 JGAB COc1ccc2cc([C@@H](C)C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)ccc2c1 12775485 VABBUAOYXPCTRM-GOSISDBHSA-N 468.575 3.289 0 40 JGAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccnn1Cc1ccccc1Br 12906579 BPGUAXYNZZNCHS-UHFFFAOYSA-N 455.312 3.448 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12919712 GPQFCVHSPYCCTD-BZEHTCKPSA-N 456.564 3.093 0 40 JGAB CCOc1cc2c(cc1CNC(=O)C1CCN(S(=O)(=O)c3ccc(OC)cc3)CC1)O[C@@H](C)C2 12976029 TUHAHTSQDVMPFI-KRWDZBQOSA-N 488.606 3.134 0 40 JGAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1I 12977593 NOVDPKVWCMBJNT-UHFFFAOYSA-N 469.367 3.344 0 40 JGAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c2ccc(F)cc2N1 12987351 XDNXMTLWWYCADQ-CQSZACIVSA-N 486.352 3.091 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC(C)C 12998673 OQOVHHFELVQOOA-SFHVURJKSA-N 460.552 3.130 0 40 JGAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccc(CN2CCOCC2)cc1 13128329 KSICTQODKOGCRT-UHFFFAOYSA-N 454.508 3.028 0 40 JGAB O=C(N/C(=C\c1ccccc1F)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1 13423831 UHUJDYKZGWMXOP-BCKFAGBISA-N 457.505 3.404 0 40 JGAB biogenic,in-vitro O=C(c1cc(-c2cccs2)on1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14019238 CBQSQSAVIGTANY-UHFFFAOYSA-N 482.381 3.312 0 40 JGAB CN(C)Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1 14236415 FEXODWUMBMYMPR-UHFFFAOYSA-N 467.994 3.258 0 40 JGAB COc1ccc(NC(=O)COc2ccccc2C(=O)NCc2nnc3ccccn23)cc1Cl 14237523 GZLQVKNJNIKHIC-UHFFFAOYSA-N 465.897 3.339 0 40 JGAB O=C(N=c1[nH]c2ccccc2[nH]1)NC[C@@H]1CCC[C@@H](CNC(=O)N=c2[nH]c3ccccc3[nH]2)C1 16525090 IAEAEWGHRXXLML-HZPDHXFCSA-N 460.542 3.033 0 40 JGAB COc1cn(CC(=O)Nc2cc(C)ccc2C)c(CN2CCN(c3ccccc3)CC2)cc1=O 17026384 GBFMNOVVRWXXMT-UHFFFAOYSA-N 460.578 3.435 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005572 UXROIQSSHHDYFT-NRFANRHFSA-N 498.557 3.019 0 40 JGAB Cc1ccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(F)cc2)C(=O)CS3(=O)=O)cc1 20577258 NULKBBPXJLLTNI-DEOSSOPVSA-N 450.491 3.295 0 40 JGAB COc1cc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)cc(OC)c1OC 21016931 AZCLMSFSOOLAEW-UHFFFAOYSA-N 495.513 3.391 0 40 JGAB CN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)[C@]1(c2ccccc2Cl)CCCCC1=O 21736429 YIAKWPPHEWNWHL-QHCPKHFHSA-N 492.981 3.365 0 40 JGAB CSc1nc2nc(C)c(CC(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)c(C)n2n1 22700053 GOWRGYFSXLCRTN-UHFFFAOYSA-N 493.662 3.473 0 40 JGAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)N(C)C[C@@H]1COc2ccccc2O1 22867304 GREOJDVZORPVNG-OAHLLOKOSA-N 460.552 3.496 0 40 JGAB CCOC(=O)c1c(C)oc2ncn(Cc3nnc(-c4ccccc4Br)o3)c(=O)c12 23106884 VNAFKKYHOVUQRY-UHFFFAOYSA-N 459.256 3.335 0 40 JGAB CC(C)(C)c1ccc(OCC(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1 24872648 OFAZHLXGPAMTHG-HXUWFJFHSA-N 457.548 3.250 0 40 JGAB CCCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC 27021399 HZMUYMXZRJJYAV-XQNSMLJCSA-N 493.585 3.236 0 40 JGAB COc1ccc(CCNC(=O)CC(=O)Nc2nc([C@H]3COc4ccccc4O3)cs2)cc1OC 28285868 RRRVFQXUXCMPPJ-OAQYLSRUSA-N 483.546 3.360 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@H](C)C4)cs3)C2=O)cc1 28682609 GSKTVOKQUUEDCA-HJPURHCSSA-N 455.584 3.089 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 30676156 QPOSFWZPLQNCPX-UHFFFAOYSA-N 484.512 3.319 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCCC3)[C@H](O)[C@@H]12 30883987 ZECGYQXSFQLJRC-MTWOVEBYSA-N 456.631 3.483 0 40 JGAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)N2CCOCC2)cc1 32520883 CERPMODQHYLNRC-NZTGSNRZSA-N 458.942 3.323 0 40 JGAB C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 58159213 FNVYQRMBMBSBLZ-WMLDXEAASA-N 475.558 3.389 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1 58975078 UGGQJAWJDQKKAU-UHFFFAOYSA-N 455.530 3.044 0 40 JGAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5F)CC4)[C@H]3C[C@@]21O 61996982 ZYQCHTPYTIDECE-MGCPFQNRSA-N 460.590 3.226 0 40 JGAB biogenic COc1ccc(CNC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)cc1 67226477 VTTNACNOYSPWTH-UHFFFAOYSA-N 471.439 3.210 0 40 JGAB COC(=O)c1cc(Cl)ccc1NC(=O)Cn1cnc2nc(N3CCCC[C@H]3C)sc2c1=O 67317140 NXJFZEKWKIEZFO-GFCCVEGCSA-N 475.958 3.311 0 40 JGAB CCn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67338021 LHVCCHHPEQVQOR-UHFFFAOYSA-N 494.061 3.392 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1 67673763 HGIWZDMWMHMRBS-UHFFFAOYSA-N 470.457 3.089 0 40 JGAB CCCCCn1c(CCC(=O)N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2CCCC 89953499 WVGYUPGYLVJLSW-UHFFFAOYSA-N 494.640 3.158 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 138987925 FRZWGZDRNFBIAV-UHFFFAOYSA-N 454.479 3.355 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1 222482990 RQOGCJLUUAHIRU-OAHLLOKOSA-N 466.319 3.142 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222625040 KQZSUAQTGZLOKU-NRFANRHFSA-N 481.565 3.063 0 40 JGAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223399926 VUNLHTCCJWEFHI-JOCHJYFZSA-N 480.030 3.074 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 223990760 QUBDEMLTGLRYGQ-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 224086347 JQFGEHWZJLPLET-LJQANCHMSA-N 494.057 3.482 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224529421 HEDSIWVYKIFUHX-NRFANRHFSA-N 496.029 3.058 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224875540 BRLNLXQVZVCHIH-CYBMUJFWSA-N 453.511 3.286 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225050102 IERBSCCFZJVXSF-NRFANRHFSA-N 473.639 3.055 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225391175 OUQCARZJWHULNW-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225695427 DVZKVLGXUONGFV-OAQYLSRUSA-N 473.639 3.217 0 40 JGAB CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1cc(C)ccc1C 225931918 BPWODTOYBWTASW-UHFFFAOYSA-N 457.596 3.118 0 40 JGAB CC(=O)N1CCC(Cc2ccccc2F)(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1 257226348 FKHREVRXDYXBDY-UHFFFAOYSA-N 452.935 3.155 0 40 JGAB Cc1nc([C@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)O)ccc2=O)sc1CO 257252424 JUSYFFIROXCRHK-KSSFIOAISA-N 463.556 3.040 0 40 JGAB Cc1nc([C@@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CO 257308161 TVRCJPUETIHRMZ-CRAIPNDOSA-N 463.556 3.183 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2CN2CCCCC2)Oc2ccc(Cl)cc21 260894968 GYEYVQGDFKKTEY-JOCHJYFZSA-N 478.014 3.169 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1cccc(Cl)c1 408578705 LQIBQWNTSALWHU-GOSISDBHSA-N 495.967 3.113 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c1 408595173 UDBYQYLZOKFWFD-CQSZACIVSA-N 468.959 3.405 0 40 JGAB CN1C(=O)S/C(=C\c2cc(I)c(O)c(I)c2)C1=O 408846725 YTTVWXFBLCYGQM-YWEYNIOJSA-N 487.056 3.268 0 40 JGAB COCCCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409007524 XKNBQYKYEZRZPI-UHFFFAOYSA-N 463.358 3.476 0 40 JGAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O 409200608 IOZINWAJFGTHIG-MKMNVTDBSA-N 472.313 3.148 0 40 JGAB Cc1nnsc1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 618257302 UOTPQFDFTJHTRQ-UHFFFAOYSA-N 474.940 3.341 0 40 JGAB COc1ccc2oc(C(=O)N3CCC4(CCCCOC[C@H](C)NC(=O)[C@H](C)NC4=O)CC3)c(C)c2c1 643564063 BKEAGUGTXPTYTC-HKUYNNGSSA-N 499.608 3.182 0 40 JGAB CCN1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1 850053 YBZFTKGXKBCEEO-UHFFFAOYSA-N 467.414 3.114 0 40 JGAB O=S(=O)(Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1c(Cl)cccc1Cl 2628063 CPQRVDRCDMYRHI-UHFFFAOYSA-N 486.782 3.435 0 40 JGAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccccc3OC)C(=O)N12 2967359 OWTWUCGIXIVBEJ-LJQANCHMSA-N 494.573 3.047 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CC3)n2-c2ccccc2)c1 3264912 MROLYYDXBMFZJO-UHFFFAOYSA-N 485.635 3.336 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O 3361128 XGBWIXKBPCXPHT-UHFFFAOYSA-N 456.930 3.185 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 3418372 YBKBSHXZJRFMDN-UHFFFAOYSA-N 458.923 3.477 0 40 JGAB aggregator Cc1ccccc1-n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccnc1 3432551 BQKVAQJZJHJPMO-UHFFFAOYSA-N 491.577 3.016 0 40 JGAB CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCc1nc3ccccc3n1Cc1ccccc1)O[C@@H]1OC(C)(C)O[C@H]21 4003854 AFLDIEBONGPEDQ-LEKAPFLCSA-N 493.560 3.097 0 40 JGAB biogenic Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 8582526 VMOHYTAQHJCGDB-LJQANCHMSA-N 484.574 3.286 0 40 JGAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8868665 HYUGRIDKCVXEPH-GOSISDBHSA-N 455.532 3.411 0 40 JGAB COc1cc(-c2nnc(COC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)o2)cc(OC)c1OC 8877811 PQBDYSRBPFSYDG-QHCPKHFHSA-N 483.502 3.435 0 40 JGAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2sccc23)cc1 9116961 HZEKUGUJXWKXOF-UHFFFAOYSA-N 484.607 3.159 0 40 JGAB Cc1ccc(NCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(Cl)c1 9438981 ULHGKTVZLCWMME-UHFFFAOYSA-N 469.973 3.230 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1C[C@H]1CCCO1)c1ccccc1 9512711 TYNZVCHNDKRGLX-SJLPKXTDSA-N 466.567 3.074 0 40 JGAB C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 9519128 GRAVTUOSEYCUMO-QGZVFWFLSA-N 463.969 3.297 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)cc1 9738489 UAAXYTYIWXRJSZ-UHFFFAOYSA-N 451.548 3.268 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)n1 9768118 XYUMBTWUTLIYOE-UHFFFAOYSA-N 463.512 3.441 0 40 JGAB C[C@H]1CCCCN1C(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9972972 INLJGXXWNDBFBN-ZDUSSCGKSA-N 464.975 3.148 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)cc2NC1=O 10218246 CFZRXLSNSLAARW-MRXNPFEDSA-N 483.590 3.324 0 40 JGAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232315 SPIHQQWNYQOKBN-QGZVFWFLSA-N 460.277 3.313 0 40 JGAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)NCC(=O)Nc1ccc(F)cc1 10289902 LWUULHUDFVOKQT-UHFFFAOYSA-N 496.612 3.298 0 40 JGAB CCn1c(SCc2nnc(-c3ccco3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 11021473 RPMFMWXTHWDJJB-UHFFFAOYSA-N 475.552 3.012 0 40 JGAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CC)c(C)c1 12180514 ZDCUEVWGTOIVRR-UHFFFAOYSA-N 465.597 3.247 0 40 JGAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O 12447223 NFMJUHSWGMTZBF-UHFFFAOYSA-N 495.601 3.381 0 40 JGAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2nccn2C)cc1 12560157 VOMANWPVUJKJDL-DEOSSOPVSA-N 496.633 3.352 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12601412 VPJHKSIXKIRFSZ-QFIPXVFZSA-N 479.577 3.058 0 40 JGAB COc1ccc2nc(SCC(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)[nH]c2c1 12627486 OAGMHBYIFLLCCF-UHFFFAOYSA-N 467.595 3.063 0 40 JGAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)[C@H]13 12642441 RMGBVVGIUKATAS-ZYMPEVGCSA-N 479.602 3.261 0 40 JGAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCCC2)c1 12985726 JQKLCAJRIDVKRS-UHFFFAOYSA-N 450.944 3.334 0 40 JGAB C[C@H](c1ccccc1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13002108 VIGHRPSGZWDPQN-GOSISDBHSA-N 458.580 3.468 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)NCc3ccc(NC(=O)C4CC4)cc3)CC2=O)cc1Cl 13008784 LRIIKECDALZBGO-MRXNPFEDSA-N 471.941 3.375 0 40 JGAB CCN(CC)CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1 13038517 OHCMIKXTLAOFSA-JOCHJYFZSA-N 451.567 3.481 0 40 JGAB COc1ccc2nc(N(Cc3ccccc3)C(=O)C3=CC=CN4CCS(=O)(=O)N=C34)sc2c1 13101667 VOGBQMNZZAQLRX-UHFFFAOYSA-N 480.571 3.336 0 40 JGAB O=C(Nc1ccccc1OCC(F)(F)F)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14553976 OMQJWFSCLHICGC-AWEZNQCLSA-N 467.469 3.427 0 40 JGAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1 15009687 ORUHFOWYSSWJJP-VQTJNVASSA-N 475.530 3.400 0 40 JGAB COc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc(Br)c1OC(C)=O 15263253 OMSCAONNUXLXSY-NSIKDUERSA-N 460.236 3.456 0 40 JGAB CN(CC(=O)Nc1ccccc1I)S(=O)(=O)c1ccc(Cl)cc1 15418442 HQZQPRANXIRKJX-UHFFFAOYSA-N 464.712 3.204 0 40 JGAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21 15713119 CVMWJTVTOWMOJI-DEOSSOPVSA-N 494.544 3.427 0 40 JGAB CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2ccccc2c1 16187674 CNIHRGNWGVUKEF-UHFFFAOYSA-N 457.983 3.463 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)NCCc2nc3ccccc3s2)cc1 16695280 MJRSOGYZGSQPRG-KRWDZBQOSA-N 474.652 3.336 0 40 JGAB Cc1cc(C)c(OC[C@@H](O)CN2CCN(C[C@H](O)COc3c(C)cc(C)cc3C)CC2)c(C)c1 19901106 PSNGIWQZLACPQE-UIOOFZCWSA-N 470.654 3.334 0 40 JGAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20308591 MXBOZPSUGBVRJR-XMMPIXPASA-N 478.545 3.386 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc(CNC(C)=O)s1 23274141 WFIPRFNOFRCQDJ-KRWDZBQOSA-N 483.011 3.315 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 24610552 LDCOXPOVKBDDAQ-UHFFFAOYSA-N 462.015 3.231 0 40 JGAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 33000665 LRFQMYGPGKESBQ-UHFFFAOYSA-N 458.440 3.462 0 40 JGAB Cc1nc2c(c(=O)n1CC(=O)NCc1ccccc1Br)CCN(Cc1ccccc1)C2 35456243 WSVQGHJCCBAFKF-UHFFFAOYSA-N 481.394 3.189 0 40 JGAB CCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1OC 35648501 RDNZSVQCHDTNLS-KWWJGWKXSA-N 453.538 3.393 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(OC)ccc2OC)cc1Cl 39986531 DNEQCPMDHCGBOX-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44871610 YKVVQXWVIBDITC-QGZVFWFLSA-N 450.004 3.407 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1 57473221 DHLSFNUJEWBRAA-UHFFFAOYSA-N 465.531 3.123 0 40 JGAB COc1cccc(S(=O)(=O)NC(=O)c2ccccc2OCc2cn3cc(C)ccc3n2)c1 89668954 PVYCPXDVACNVLU-UHFFFAOYSA-N 451.504 3.349 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)/C=C\c2cccc(F)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 96579131 CJHKWZILIZHTJE-QXMHVHEDSA-N 460.465 3.146 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 100750000 YGHMMPCQGXMSSQ-FWDUKEBRSA-N 457.482 3.292 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)Nc3cccc(F)c3)CC2)cc1 101443599 UKYTVQNDUOWXNN-QRVBRYPASA-N 475.586 3.362 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccccc1 222627322 IDFURGRBYLQXHN-UHFFFAOYSA-N 463.610 3.082 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222724359 JRSBIICVWRKZEY-IBGZPJMESA-N 489.638 3.102 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222725161 ZPXDOHRZOHFABS-SFHVURJKSA-N 477.602 3.232 0 40 JGAB COc1ccc2c(c1)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)CC(C)(C)O2 222756436 WMBOGTVSAOUTHU-SFHVURJKSA-N 452.960 3.388 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222760904 IBMDYLFNCOJAHA-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222963680 ICCCFEQQZIGFHF-SFHVURJKSA-N 480.030 3.440 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223496017 LZPYXUWEMQPGRN-HSZRJFAPSA-N 473.639 3.137 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1 223630945 MHLBLXQYNPAMGC-KRWDZBQOSA-N 472.563 3.207 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c(C)c1 223643176 BSMFAPYUFHUULK-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223865397 UCPGCVGWJWFHMP-GOSISDBHSA-N 477.602 3.098 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224661408 BPQZRMWQEXNQRG-LJQANCHMSA-N 489.613 3.458 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224716801 OYURDEFZOPETBP-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1 225252141 YYEMBXJLYCDRRX-UHFFFAOYSA-N 481.640 3.210 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522883 LZHVWDFEMKDXEH-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225543708 JITWIBAMJPTJHI-IAGOWNOFSA-N 466.987 3.333 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 229921223 MFLATSYKHRFGFA-FIXDAVPBSA-N 470.547 3.071 0 40 JGAB O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 253369557 DYKASAQTKFVWSS-WMQCIHAUSA-N 474.554 3.235 0 40 JGAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCOCC1 257224900 FDWGQOVAYBTTIB-DEOSSOPVSA-N 494.560 3.064 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408670679 XPOHSPOPWKDGPC-RCQCCBJZSA-N 474.557 3.428 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408674517 ZXWVIGDVNPGAIU-MRXNPFEDSA-N 456.454 3.454 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)CC1 408678604 TWKASWFBHOYDGR-UHFFFAOYSA-N 478.542 3.115 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O 408924318 GRDYHHFWLPEKCR-MRXNPFEDSA-N 491.566 3.420 0 40 JGAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O 409211271 ILAZLWOZNYQLSQ-NDENLUEZSA-N 496.541 3.170 0 40 JGAB O=C(NCc1cccc(OCCN2CCOCC2)c1)NCc1cccnc1OC1CCCC1 510494731 ATUUBJBXRNTFKJ-UHFFFAOYSA-N 454.571 3.113 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCn1cc(C)cn1 585281647 NVZXSYKNCIPCCK-MHZLTWQESA-N 499.583 3.369 0 40 JGAB Cc1nc(Nc2nnc(C)s2)cc([C@H]2CCCCN2C(=O)/C=C/c2c(C)nn(C)c2C)n1 585292911 UIHCZAILZFLFFA-JBVUFVISSA-N 452.588 3.806 0 40 JGAB CN(C)CCn1cnc2cc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc21 604418451 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469.485 3.403 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 8865031 WTGXLCDEDTXBDH-UHFFFAOYSA-N 459.637 3.158 0 40 JGAB COC(=O)C1CCN(C(=O)COC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)CC1 9247371 BOSGCFOLLZVNJY-UHFFFAOYSA-N 475.925 3.496 0 40 JGAB Cc1cc(/C=C/C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(C)n1Cc1ccco1 9377681 UMCPRIVYZZXSSX-AATRIKPKSA-N 477.590 3.173 0 40 JGAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)nc2c1 9478252 OFLGXEZWRFOZLX-CYBMUJFWSA-N 459.549 3.477 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2)CC1 9492991 GDRGKCXCISMRMZ-AWEZNQCLSA-N 475.920 3.374 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c1OC 9513218 HDFCHCSQENALSY-ONEGZZNKSA-N 455.872 3.027 0 40 JGAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9516934 QCWDXFRDPALRML-KRWDZBQOSA-N 467.551 3.206 0 40 JGAB COc1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1OC 9519448 LQKSHSBFLPXXPF-UHFFFAOYSA-N 477.561 3.213 0 40 JGAB 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CC(=O)c1cc2c(cc1NC(=O)CNc1cccc(S(=O)(=O)N3CCCCCC3)c1)OCO2 12610380 KZTQPSGWGWNRCD-UHFFFAOYSA-N 473.551 3.233 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(Br)ccc2F)c(=O)[nH]c1=O 12924490 YSBPAYUQZPGSHV-UHFFFAOYSA-N 479.306 3.261 0 40 JGAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)CCC3)c1 13027573 QFFGWDCFQCXSQH-UHFFFAOYSA-N 453.358 3.115 0 40 JGAB O=C(CCN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(N2CCCC2=O)cc1 13163334 INRPOUNBOKMRHH-UHFFFAOYSA-N 478.549 3.221 0 40 JGAB O=C(CSc1nnnn1-c1cccc2c1CCCC2)Nc1ccccc1N1CCOCC1 13561706 NSTHHQZZYYNOOR-UHFFFAOYSA-N 450.568 3.109 0 40 JGAB Cc1ccc(CN(C)C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c(C)c1 15817070 AGLWZBSOBYKMPP-UHFFFAOYSA-N 471.579 3.045 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1 16045352 ZXGJBRFFHGASDP-UHFFFAOYSA-N 492.557 3.410 0 40 JGAB O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccc(I)cc1 17083368 ZRFOPMICXGSOPR-MRXNPFEDSA-N 472.076 3.466 0 40 JGAB 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CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225113640 MUIRCOBSYIWFQF-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225217662 HJEFZCQJWDIAAW-ZVDOUQERSA-N 474.001 3.315 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCC(C)CC3)n2)cc1 225930810 HSOWVBSPUOJXIY-UHFFFAOYSA-N 456.616 3.045 0 40 JGAB C[C@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(F)cc2)C1 229869856 FCTAXZFDHIZNLA-NPMXOYFQSA-N 476.512 3.252 0 40 JGAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)[C@@H](c2ccc(OC(C)C)cc2)C1 257206877 BFGWGRJBJLOYRO-HSZRJFAPSA-N 467.566 3.479 0 40 JGAB CC(=O)N[C@](F)(Cc1ccccc1)C(=O)N1CCC[C@]2(C[C@@H](Oc3ccccc3F)CO2)C1 257214696 CNBRZUKOEAXLDJ-DCEDVJGZSA-N 458.505 3.399 0 40 JGAB COCCNc1nc(C2CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)cc2ccccc12 257248021 JBRWBGWRUGWSGN-UHFFFAOYSA-N 473.577 3.458 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408659889 KGTUWJZYZSRWLV-FJFAMUBHSA-N 474.557 3.428 0 40 JGAB CCN1C(=O)[C@@H]2C3(c4ccccc4-c4ccccc43)N(C)C(=O)[C@]2(C(F)(F)Br)C1=O 408734484 UKIDSHKNTQPWDN-JXFKEZNVSA-N 475.289 3.362 0 40 JGAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 409333284 RRLKZLIEOQIAMF-ZHZULCJRSA-N 453.520 3.207 0 40 JGAB O=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@@H]12)NCc1cc(F)cc(F)c1 585109182 CNRBLYOFXZOSEE-XYPHTWIQSA-N 456.415 3.321 0 40 JGAB CCn1cc(NC(=O)CN2CCOc3ccccc3C(=O)NCCCc3ccccc3C2)c(C)n1 643562435 TXXDKYGECIZSDO-UHFFFAOYSA-N 475.593 3.407 0 40 JGAB COc1cc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)cc(OC)c1 643572746 HHJJXSFPLNOEIO-UHFFFAOYSA-N 490.556 3.363 0 40 JGAB CCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(C)C)c(OC)c3)no2)c1=O 1889292231 OZGYHRTVJYAWEH-UHFFFAOYSA-N 450.495 3.467 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914228 SUABVNMPKYDOMF-FQEVSTJZSA-N 484.574 3.232 0 40 JGAB Cc1cccc(N[C@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)c1 956019 FVHUMMISDPBJEO-QGZVFWFLSA-N 476.769 3.064 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 993301 RFZNTLSYOOTCJW-MRXNPFEDSA-N 474.307 3.405 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc2c(c1)OCO2 2658749 NURVNOCUEAMPAF-UHFFFAOYSA-N 494.953 3.429 0 40 JGAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1-c1ccccc1 3321614 QWUVACJQFGMPJN-UHFFFAOYSA-N 498.532 3.309 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 3358195 ZZWQVWRBIQIZJV-SFHVURJKSA-N 452.507 3.117 0 40 JGAB CC[C@H]1CCCCN1c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2o1 6530450 IXSAMBQMXQJFKZ-HNNXBMFYSA-N 468.583 3.136 0 40 JGAB COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1 7060357 JAQZPHGVYINETB-UHFFFAOYSA-N 482.547 3.312 0 40 JGAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8670748 LKWJKVAIURFHNT-UHFFFAOYSA-N 499.643 3.312 0 40 JGAB aggregator CC(C)c1ccc(-n2c(-c3ccc4c(c3)OCO4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9014996 DUOUUCNGFDEJIU-UHFFFAOYSA-N 457.490 3.195 0 40 JGAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1CCN(C(=O)c2ccco2)CC1 9048011 DZVYQCUSRJNLCS-UHFFFAOYSA-N 458.470 3.416 0 40 JGAB biogenic CCCn1c(CNc2ccccc2N2CCCC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9200669 OYFUWVYSCUDNSS-UHFFFAOYSA-N 497.621 3.206 0 40 JGAB CC(=O)c1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 9203475 XLWONQUSJYDOPS-UHFFFAOYSA-N 482.514 3.479 0 40 JGAB C[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9207085 VMBTZFYGUNCTLP-DOTOQJQBSA-N 456.593 3.500 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)ccn3n2)cc1 9321241 CIUGIQUFURHXAM-UHFFFAOYSA-N 475.524 3.050 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 9500519 JOVSBCZZLXAWBK-HNNXBMFYSA-N 493.541 3.418 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 9525943 WURMMYMKYLWQOZ-LJQANCHMSA-N 452.507 3.405 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCc1ccc(Oc2ccc(F)cc2)cc1 9531181 UQMYOEKWHXXXMR-UHFFFAOYSA-N 459.477 3.306 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1ccc(C(F)(F)F)cc1 9583629 GWWFTRZVMSNTAI-BJMVGYQFSA-N 468.497 3.098 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9588611 OEYPXOIWLWKBLR-JOCHJYFZSA-N 477.439 3.063 0 40 JGAB CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)nn1 9627017 WPXFRIWSKJXPLA-UHFFFAOYSA-N 457.508 3.215 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9713638 SAYXGXFHYRLPOL-UHFFFAOYSA-N 491.548 3.220 0 40 JGAB COc1ccc(NC(=O)COc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1 9909800 KYGSEYDADRROBJ-UHFFFAOYSA-N 487.578 3.014 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974143 TWWIEFYAKWSEEV-HNNXBMFYSA-N 480.384 3.447 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 10966721 HCWBQQPTPVOKOU-OAHLLOKOSA-N 485.027 3.022 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 12521742 GMVLGOWVTWAEFG-UHFFFAOYSA-N 494.499 3.121 0 40 JGAB O=C(Nc1cccc(-n2cnnn2)c1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12537225 ULAJSJRCEYPTJW-UHFFFAOYSA-N 471.930 3.049 0 40 JGAB CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1 12555390 AWDGCYKQAWDMQD-UHFFFAOYSA-N 493.632 3.447 0 40 JGAB Cc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N3[C@@H](C)CCC[C@H]3C)c2=O)s1 12566219 NGIVTVQXHXHTFY-SMQAXMEGSA-N 460.665 3.294 0 40 JGAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1 12605571 KCMZMTIAILGPGS-UHFFFAOYSA-N 476.454 3.458 0 40 JGAB O=C(COc1ccc(Br)cc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12862850 FRZINDYXKFUFSR-UHFFFAOYSA-N 487.803 3.156 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13064220 JDRUCIWGJOSHIE-DEOSSOPVSA-N 476.581 3.366 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 13134616 XNOWUMBCRFQBIF-UHFFFAOYSA-N 457.508 3.352 0 40 JGAB CC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 13505159 YNNKSMSIWQCPRE-OAQYLSRUSA-N 452.534 3.499 0 40 JGAB CCOc1cc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)cc(OCC)c1OCC 13525391 AYCHYCYNZDSCMV-BZSNNMDCSA-N 478.586 3.334 0 40 JGAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1 13568100 QCATWCPSWRXCRA-INIZCTEOSA-N 470.576 3.498 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 13856942 ZMIJEKNHYVFGHD-JTBVBZOFSA-N 474.513 3.189 0 40 JGAB COc1ccc(Br)cc1CN(C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 14119118 CMDMEUZEOHKZRG-UHFFFAOYSA-N 455.374 3.191 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 14234808 WMSIWONTZLTXRO-HNNXBMFYSA-N 470.517 3.140 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14241740 JQRFSTVTFGNAJU-MRXNPFEDSA-N 482.961 3.358 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)S(C)(=O)=O)cc1 15019668 HIMAMYGBHYNWDO-QGZVFWFLSA-N 473.624 3.059 0 40 JGAB CC(C)CCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12 16838103 XHCFXLSXOFTHQP-UHFFFAOYSA-N 472.549 3.374 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCCCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992822 KNKIFBQDSJACSP-GOSISDBHSA-N 468.579 3.401 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)sc(C)c1C 19356919 LOPATEPRFOFZGU-HNNXBMFYSA-N 475.592 3.341 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 19824829 XJEMIHWUPAUCBY-LJQANCHMSA-N 480.634 3.307 0 40 JGAB O=C(Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O)NCc1ccco1 23126333 FSUZAJUMEFUDAX-UHFFFAOYSA-N 455.268 3.237 0 40 JGAB Oc1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)CC1 24013562 ISPGUCVWARBRSZ-UHFFFAOYSA-N 451.596 3.044 0 40 JGAB CCc1ccc([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)N(C)C)cc1 27597375 UZIMGSYRAZXUNL-XUZZJYLKSA-N 473.639 3.077 0 40 JGAB COc1ccc(CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)[C@H]2CCS(=O)(=O)C2)cc1 27651078 PJDLPHAABHKLEX-NRFANRHFSA-N 453.560 3.480 0 40 JGAB CCOc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1 28733172 OLDQZUXVIFYGGL-UHFFFAOYSA-N 474.399 3.312 0 40 JGAB NC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)ccc1Cl 29339265 JPWDRCFFGIEONQ-UHFFFAOYSA-N 487.921 3.263 0 40 JGAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n1 29872197 VILSXQSZFYYHQF-UHFFFAOYSA-N 487.530 3.363 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCn4c3nc3ccccc34)CC2)c(C)c1 30660625 ANWWUPYNBABKQL-UHFFFAOYSA-N 452.580 3.409 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640092 PXEDHQBMCYAVNK-MJGOQNOKSA-N 489.619 3.034 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1 32722731 CCTPNWSBZKGULL-RDGATRHJSA-N 486.682 3.015 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(c2ccccn2)CC1 32745123 HQPMBLZHLDNIQO-UHFFFAOYSA-N 457.559 3.222 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)[nH]n2)cc1 32985008 IVZGBDOTAGMPAA-SFHVURJKSA-N 483.594 3.269 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32999998 KSJIRCGZRCHZKF-UHFFFAOYSA-N 480.874 3.479 0 40 JGAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(Cc2ccc(Cl)s2)CC1 45530063 HYCFTSHBBCLFBP-UHFFFAOYSA-N 461.996 3.408 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945762 IIBPAJPQIWTNRN-DEOSSOPVSA-N 478.568 3.147 0 40 JGAB CCOC(=O)C[C@H](NC(=O)c1sc(-c2c(C)c(C)nn(C)c2=O)nc1C)c1cccc(OC)c1 62566594 MBYWNPYNTGXJBK-SFHVURJKSA-N 484.578 3.262 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O 62620750 NNVDCOARDZZKRU-LJQANCHMSA-N 485.440 3.229 0 40 JGAB CCn1cc(C(=O)Nc2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338286 HALYDZQRGVQTMC-UHFFFAOYSA-N 485.585 3.422 0 40 JGAB O=C(O)/C(=C/c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)s1 96766909 SIASADPRLPEKBE-SDNWHVSQSA-N 458.355 3.157 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 222685197 QAJRUTMCDXDKJV-KBPBESRZSA-N 468.959 3.152 0 40 JGAB C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 222698886 OQCOYSMNQNHTFF-BVZFJXPGSA-N 494.569 3.433 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1CCCN1CCOCC1 223176544 HWTZIDJNKQYBPY-RPWUZVMVSA-N 462.623 3.021 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224011473 LOZMQKXTDMKWGH-ZDUSSCGKSA-N 461.367 3.352 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 226036054 MRTLDDRIBYOYRC-UHFFFAOYSA-N 459.351 3.358 0 40 JGAB O=C1C[C@H](C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)CN1c1n[nH]c2ccccc12 257198612 DIRYPNHUZPHVLT-NSJASBOQSA-N 459.594 3.337 0 40 JGAB CCc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1 257334770 YHIHHTWRCNHRKF-UHFFFAOYSA-N 489.016 3.356 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 260920170 GMMRFBXJGSQRCV-HXUWFJFHSA-N 473.639 3.256 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260938936 ILCXEXBJUIQEDN-XXBNENTESA-N 491.629 3.356 0 40 JGAB CCOc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)cc1 408578699 LPIFIAUGKXLWDE-LJQANCHMSA-N 484.940 3.311 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCN(Cc2ccccc2)CC1 408596958 VGQSBTQJHIZDHN-UHFFFAOYSA-N 492.041 3.284 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 408620414 JNMUBOYLNAICMG-HNNXBMFYSA-N 486.421 3.408 0 40 JGAB COC(=O)C[C@@H](c1ccc(OCc2ccccn2)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418570 WXESKESBKVCMHC-QHCPKHFHSA-N 488.544 3.497 0 40 JGAB O=C(NCCS(=O)(=O)N1CCCCC1)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643583782 LLPZWNAGLKXFRP-UHFFFAOYSA-N 499.677 3.475 0 40 JGAB Cc1nc(-c2cccnc2)nc(O)c1CCC(=O)N[C@@](C)(CNC(=O)OC(C)(C)C)C1CC1 1542959345 KIOFLLUKWWAWKD-DEOSSOPVSA-N 455.559 3.295 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1cnc3ccccn13)CC2 1549174902 USIAMFPRPNPWIF-DEOSSOPVSA-N 459.594 3.405 0 40 JGAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccc2c(c1)OCO2 928394 GUTBUIIBVYBFDT-UHFFFAOYSA-N 453.549 3.355 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941705 WXGIBXJNJIUHRG-JOCHJYFZSA-N 472.497 3.475 0 40 JGAB CC(C)[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1C(=O)c2ccccc2C1=O 958061 ZTCZTWXSHXZPTC-NRFANRHFSA-N 478.530 3.142 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2288273 GIVZAVYCQVLKCH-FNGUVFISSA-N 496.972 3.238 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1 2645153 CXFWIFRNHXWXBN-UHFFFAOYSA-N 488.543 3.035 0 40 JGAB O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(I)cc1 3286991 JUXSBXYYRSBQBT-UHFFFAOYSA-N 464.259 3.214 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6077446 WLKXDRSWDRGPLA-IBGZPJMESA-N 498.584 3.047 0 40 JGAB Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[S@@](=O)C2 6184164 SBHFHAFWSKZALR-XIFFEERXSA-N 498.630 3.370 0 40 JGAB C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)C1 6283158 BMAARXAEVBPOJS-GYCJOSAFSA-N 490.539 3.295 0 40 JGAB COc1ccc(CNC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1OC 8629525 RVBPWAJVTKKQHV-UHFFFAOYSA-N 476.938 3.161 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 8901052 KRNRRFQZMKXZRR-UHFFFAOYSA-N 488.573 3.058 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)c1 9302405 YZPKWDLVDCZZDW-UHFFFAOYSA-N 469.611 3.182 0 40 JGAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cc(C)ccc4OC)n3N)n[nH]2)cc1 9449461 KGIQEQQETNXSJK-UHFFFAOYSA-N 465.539 3.105 0 40 JGAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 9463265 MCWNQNKFOVGVNL-GOSISDBHSA-N 458.540 3.312 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1 9628455 KMASRXMWJGZLLF-WAOWUJCRSA-N 450.601 3.022 0 40 JGAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1C 9662405 CYAPPJWDEBREQF-UHFFFAOYSA-N 453.520 3.490 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)CC2)c1C 9669069 AXBMAVIBODSENL-UHFFFAOYSA-N 480.428 3.181 0 40 JGAB O=C(NCCC1=CCCCC1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747624 BUIITMXYRRULAR-FQEVSTJZSA-N 482.046 3.396 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9789207 IERHGPSVPWZVCW-MUUNZHRXSA-N 486.572 3.102 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 10301431 WIZRHUHYCFWBEC-UHFFFAOYSA-N 480.030 3.325 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 10441040 TXUMXHOVGGFOTN-UHFFFAOYSA-N 455.330 3.031 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1 10701753 IQGLPDMEJNFHNX-UHFFFAOYSA-N 456.568 3.112 0 40 JGAB C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 10914242 LNNVNVOCFIJKBR-NEPJUHHUSA-N 450.520 3.193 0 40 JGAB O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12526579 WALGMBUQFOQNCL-UHFFFAOYSA-N 453.539 3.267 0 40 JGAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)CC(=O)N3)cs1)S(=O)(=O)c1ccc(Cl)s1 12691485 NZGJMNPTCXSDAW-UHFFFAOYSA-N 482.996 3.279 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C1=O)CC2 12700540 PNRUFROLBNIFOJ-HSZRJFAPSA-N 492.359 3.363 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 12880304 LWGYAZPEGOXNGS-QCMODXHYSA-N 482.581 3.234 0 40 JGAB biogenic CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSCC(=O)Nc1ccc(OC)cc1 12882643 QGEKVPLNBRQMDU-UHFFFAOYSA-N 451.495 3.132 0 40 JGAB COC(=O)CCn1c(C)cc(C(=O)COC(=O)C[C@](O)(c2ccccc2)C(F)(F)F)c1C 12995479 ZJYAGQSMRVNEDV-NRFANRHFSA-N 455.429 3.234 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4ccc(F)cc4s3)CC2=O)cc1 13040902 XSZYRWJELJTAIX-CQSZACIVSA-N 490.582 3.458 0 40 JGAB COc1cc(OC)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c1 13097895 GITYCJJLZGRICD-UXHICEINSA-N 454.914 3.282 0 40 JGAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1nccs1 13501744 NVYXNDNRWNNMOH-UHFFFAOYSA-N 472.567 3.068 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2cccs2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1 13502950 QSDATVMSIXDCSS-NRFANRHFSA-N 479.668 3.303 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13506374 JEYCYOOMMMTBFM-JOCHJYFZSA-N 475.586 3.282 0 40 JGAB COc1ccc2nc(NC(=O)CSc3nnc(CC(=O)Nc4ccc(F)cc4)n3C)sc2c1 13856338 QZEXIOARMFFKHR-UHFFFAOYSA-N 486.554 3.485 0 40 JGAB Cc1cc(C(=O)CN2CCN(c3ccccc3Cl)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 15402489 JRBPCJFNVVJSFK-SFHVURJKSA-N 450.004 3.123 0 40 JGAB COc1cccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)N(C)C)c1 18016973 AKNQNHMBNUQWDN-VWLOTQADSA-N 479.602 3.479 0 40 JGAB COc1ccc(-n2nnnc2SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 19313225 SMKXZPLOEXAECJ-UHFFFAOYSA-N 478.500 3.131 0 40 JGAB O=C1S/C(=C/c2ccc(OCCO)cc2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 20311107 BPBQGKYCKYSIDG-RCCKNPSSSA-N 457.527 3.013 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc3cc(-c4csc(C)n4)c(=O)oc3c2)CC1 20719125 RGMGYPILSUAFGX-UHFFFAOYSA-N 456.520 3.405 0 40 JGAB CCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1OC 21630993 KDZHCWZNUYAAFQ-UHFFFAOYSA-N 459.974 3.212 0 40 JGAB Cc1cc(C(=O)COC(=O)CN2CCCCCC2=O)c(C)n1C[C@H]1COc2ccccc2O1 21868162 ROIHDXZJLVTCCC-IBGZPJMESA-N 454.523 3.073 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1cnc(SC)n1-c1ccccc1 22522248 GYMKGOUUUUVUMI-UHFFFAOYSA-N 458.565 3.296 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1 22789747 CLQHCSQLGPPMSE-KDURUIRLSA-N 479.650 3.274 0 40 JGAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 22796922 DWOGLAVTOUHGKG-HXUWFJFHSA-N 452.624 3.405 0 40 JGAB Cc1cccc2sc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)nc12 22998219 OITZETMXSFQGIA-UHFFFAOYSA-N 473.620 3.134 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)o2)c1 23516177 ZLEFTHYSYDGPTB-UHFFFAOYSA-N 486.575 3.155 0 40 JGAB Cc1cc(C)cc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccc(Br)cc3C2=O)c1 24522531 DQPJFHWPVDHOKP-SFHVURJKSA-N 493.379 3.104 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(N2CCOCC2)nc1 24528260 REBPLOVCOISLRC-UHFFFAOYSA-N 488.610 3.132 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)N1CCN(c2ccccc2F)CC1 24610556 ILPSIRVHHYWYIZ-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB COc1ccc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc(SC)cc3)C2)c2nccn2C)cc1 25502371 WEVOOLJSGHAOSM-VGOFRKELSA-N 450.564 3.409 0 40 JGAB COc1ccc([C@@H](CNC(=O)CSc2nnnn2-c2ccc(C)cc2)N2CCCCC2)cc1 29990214 LYYDRCZXGJGTMQ-JOCHJYFZSA-N 466.611 3.415 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640295 OEQYJAAMLDNINS-UYAOXDASSA-N 489.619 3.034 0 40 JGAB CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@H]1CCOc2ccccc21)C(C)C 32745173 ZVTKLHLTMVSINR-WMZHIEFXSA-N 454.523 3.023 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCc2cc(OC)cc(OC)c2)CC1 32882139 MMVDMEJCGURFMH-HSZRJFAPSA-N 460.958 3.348 0 40 JGAB COC(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)c1 33325647 PMKPYIHAACJCGA-LJQANCHMSA-N 453.520 3.257 0 40 JGAB CC[C@@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33475828 RKJDUHFOQSLOTE-WPBJZHHJSA-N 458.467 3.354 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)Cc2ccc(OC)cc2)n1C 33803823 OJTUFUXWXQNCFB-INIZCTEOSA-N 483.594 3.373 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939930 BPXMWJCHWMBBHC-XOLRIQRJSA-N 498.967 3.235 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@H](C)N1CCCCC1 40157563 OQAGGBXKJQFERX-MAUKXSAKSA-N 456.450 3.291 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945206 WRCQWDUEWNAKLH-HSZRJFAPSA-N 480.996 3.271 0 40 JGAB Cc1cccc(NC(=O)N2CCN(C(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)c1 57265399 XMSZWURTRNBTDM-UHFFFAOYSA-N 489.502 3.377 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)NCCSc1ccc(Cl)cc1)O2 64988541 XWOKVQUGQMFYRD-LJQANCHMSA-N 455.001 3.474 0 40 JGAB CS(=O)(=O)Nc1ccccc1C(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 71887938 KMYDLIVDTSWVMV-UHFFFAOYSA-N 484.544 3.019 0 40 JGAB O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1 103151620 WBYMPYPEFQRFAO-QLBJFCOMSA-N 478.512 3.358 0 40 JGAB O=C(O)CC1(CNC(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CCCCC1 103466517 YBFSEPZRENBGGT-HDICACEKSA-N 455.555 3.038 0 40 JGAB CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223200098 XFKWLAGEPIRZSR-DEOSSOPVSA-N 455.574 3.014 0 40 JGAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Cl 224314204 YEBRRXQPLGSXHS-UHFFFAOYSA-N 452.960 3.007 0 40 JGAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224366300 UQVSSJAXUIZVCE-UHFFFAOYSA-N 483.403 3.489 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 224860492 UACVNPYIRSIZCR-UHFFFAOYSA-N 490.954 3.315 0 40 JGAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225125374 ANUUWZJTRZRDLF-IBGZPJMESA-N 492.594 3.289 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225157851 QVPYCYMUCIHGRU-QFIPXVFZSA-N 499.633 3.253 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225262411 XLZKALJDXMSHRA-NRFANRHFSA-N 477.602 3.234 0 40 JGAB COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2OC)c1 226400156 KQZDGUXTCDGRMF-PYKARKRHSA-N 458.514 3.361 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 248250939 IXVMHGVQKLDRKH-LAFBNFIPSA-N 480.686 3.390 0 40 JGAB CC(=O)N1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@H](Cc2cnc3[nH]ccc3c2)C1 257216500 CUTFZEXLUQMBSD-HXUWFJFHSA-N 469.549 3.260 0 40 JGAB O=C(CCc1cccnc1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257232285 GKEPRWDKXYNHMU-CZJMETBBSA-N 475.564 3.277 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 260707304 BFTMFARHLVPAKY-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C1=O 408549722 XQDGVGYHNNBQAX-LICLKQGHSA-N 459.296 3.402 0 40 JGAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 408561619 UFDVTKAGVINYEN-UHFFFAOYSA-N 471.501 3.049 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(C(C)C)cc2)c1 408571460 BUQGMYORDDSZGD-UHFFFAOYSA-N 454.596 3.475 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408639953 HPMNGHFJJWPYKY-GEQRKYNNSA-N 486.524 3.274 0 40 JGAB C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408648877 COYKXANCTMFJIX-UJERTYFVSA-N 499.394 3.263 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659070 LUOUWYIUHLVEKV-KMNYTQEUSA-N 466.456 3.243 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)sc2c1CCCC2 409111250 BRSIHETZNYRWDV-UHFFFAOYSA-N 466.581 3.217 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1 409155655 LXROGLNSGUBCJT-OAHLLOKOSA-N 471.558 3.331 0 40 JGAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC 409236252 FRVIZULZWKPFRS-XNTDXEJSSA-N 488.356 3.472 0 40 JGAB O=S(=O)(Nc1ccc(F)c(NS(=O)(=O)c2cccs2)c1)c1ccc2c(c1)OCCO2 614830880 KXNAHKAAVOPBKG-UHFFFAOYSA-N 470.525 3.260 0 40 JGAB O=C1NCCCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCOc2ccc(Cl)cc21 643558116 JLMMJVOCZUDGHS-UHFFFAOYSA-N 458.868 3.377 0 40 JGAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccccc4)ccc3OCC)nc12 632590 FWWQOMCXEAZJIK-UHFFFAOYSA-N 467.551 3.476 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2)C2CCCCC2)cc1 923748 QWCKWMMHBIQQHY-UHFFFAOYSA-N 460.552 3.444 0 40 JGAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 933423 YVOPKFJABQKDSI-UHFFFAOYSA-N 488.591 3.105 0 40 JGAB CC1=C(C(N)=O)[C@H](c2ccc3c(c2)OCO3)N2NC(SCc3ccccc3Cl)=NC2=N1 958575 NASITRGWTSPOPP-SFHVURJKSA-N 455.927 3.348 0 40 JGAB O=C(CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12)Nc1ccc(F)cc1 1325712 UYRZBJJUSVPCLR-UHFFFAOYSA-N 452.515 3.176 0 40 JGAB O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1)NCCc1ccc(F)cc1 1339760 IRDFZGFNJPVAMN-UHFFFAOYSA-N 462.460 3.230 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)c(C)c3)C2=O)cc1OC 2646940 SORDUTJVNLVOKS-NRFANRHFSA-N 476.327 3.180 0 40 JGAB Cc1cc(C)c(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c(C)c1 3364984 JGQFCDRHGUOLEN-QHCPKHFHSA-N 475.563 3.112 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2O1 3425098 OFKSVKDNGDDMKR-UHFFFAOYSA-N 480.586 3.465 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](CC)C(=O)NC(C)(C)C 6631696 JAWBZPKHFRBRJX-KRWDZBQOSA-N 468.558 3.367 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4F)ccc(=O)n2C3)cc1 8300312 FEXPUACROMPZTF-DLBZAZTESA-N 454.523 3.471 0 40 JGAB biogenic,in-vitro CC(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(CSc2ncccn2)c1 8735622 BHJVVNJVNXGOFC-UHFFFAOYSA-N 451.504 3.395 0 40 JGAB CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1 9129029 HTFJQNVRPHHPJF-ZEQRLZLVSA-N 482.600 3.104 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 9256751 KFCJPPDNGILCMC-UHFFFAOYSA-N 478.578 3.037 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)[C@@H]1CCCO1 9368194 CEBMLCHXZGSBQP-IBGZPJMESA-N 465.959 3.095 0 40 JGAB CCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435575 PJMHLPNIUZTRNH-UHFFFAOYSA-N 457.571 3.444 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCc3nc4ccsc4c(=O)[nH]3)c2)c1 9467638 HBVMOGNULSBJOH-UHFFFAOYSA-N 455.517 3.451 0 40 JGAB COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C 9519230 XFTITKIAUXFQQK-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9642426 VNVVGUUFHVIISN-HNNXBMFYSA-N 492.598 3.336 0 40 JGAB COc1ccc(C(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccc(OC)cc2)cc1 9781016 MVOIVZHVEOQZCH-MUUNZHRXSA-N 485.540 3.303 0 40 JGAB COc1cccc(-c2ccc3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)n3n2)c1 9829140 HZXIEZRIHPVMGR-UHFFFAOYSA-N 460.563 3.241 0 40 JGAB CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11471488 CUZNPJSSBGPJBX-UHFFFAOYSA-N 468.934 3.079 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCC(NS(=O)(=O)c2cccs2)CC1 11720037 GGPUEXCVIAIJTE-AWEZNQCLSA-N 472.032 3.488 0 40 JGAB COc1ccccc1-n1c(=O)n(CC(=O)N(C)c2cccc(C)c2)c(=O)c2c(C)cc(C)nc21 12462774 ZMOILZQMTLDHRX-UHFFFAOYSA-N 458.518 3.144 0 40 JGAB 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CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 20109206 LOASROXIZWHUHS-UHFFFAOYSA-N 464.566 3.465 0 40 JGAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20457040 FEXUPAXAYCLRQQ-HXUWFJFHSA-N 462.568 3.129 0 40 JGAB COCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466348 QJHXAVHMNVJXJB-HFVUWPSASA-N 482.706 3.488 0 40 JGAB biogenic,in-vitro C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@@H]12 20466968 MVWMSWNNPWKPSR-MNCPABPMSA-N 470.639 3.412 0 40 JGAB biogenic,in-vitro COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20495839 GNZMAWNZXVZFGD-UHFFFAOYSA-N 473.595 3.021 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 20530913 WGBXOBCBHLSSDC-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB CCOCCCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 20889365 WIUDSRHOVURGSX-UHFFFAOYSA-N 467.385 3.357 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1F 23125902 FEDABNVMZWDCIY-IAGOWNOFSA-N 485.273 3.440 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc(-c4ccc(C(C)C)cc4)no3)CC2)cc1 23400326 RDSGSZYTOJHSER-UHFFFAOYSA-N 498.605 3.334 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1 25139035 OWBKESJNFJLQSG-UHFFFAOYSA-N 451.596 3.125 0 40 JGAB COc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1 33087698 XBQNVPLLZVAORE-UHFFFAOYSA-N 487.603 3.304 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C\c1cccc(C(F)(F)F)c1 33685136 OHSPNFGPVWBJCW-YVMONPNESA-N 470.469 3.387 0 40 JGAB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 34865584 YKNRDQMSGJAVCH-UHFFFAOYSA-N 454.508 3.481 0 40 JGAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc2c(c1)OCCO2 35377906 NOWHJGGIZRUDHL-IBGZPJMESA-N 481.534 3.483 0 40 JGAB CCOC(=O)[C@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)C1 35503928 RYOPBWAMGGOMCM-SJORKVTESA-N 458.628 3.428 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)c1 36128067 OANWIWPBZNAHSH-NVXWUHKLSA-N 450.532 3.121 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)CC2)cc1 38753749 CBOSEROFXLTBJG-OAQYLSRUSA-N 455.624 3.374 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OCC)c(OC)c5)no4)ncn3n2)cc1 48986248 NTIYJFZDUKKNEN-UHFFFAOYSA-N 488.504 3.462 0 40 JGAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)COc4ccc5c(c4)OCO5)C3)cc2n1 57774650 OFMWXRNDQQZEIP-ZDUSSCGKSA-N 462.428 3.434 0 40 JGAB C[C@H]1CN(CC2CCN(CC(=O)Nc3cccc(I)c3)CC2)C[C@@H](C)O1 58224410 HKVRWPAIAMZYBL-IYBDPMFKSA-N 471.383 3.051 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67287337 LVPTYYUPEKIHKB-QFIPXVFZSA-N 461.006 3.461 0 40 JGAB Cc1cc(C(=O)NC2CCN(C(=O)[C@H]3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)CC2)no1 70013548 WWBSZFRPDZKZKU-LJQANCHMSA-N 479.364 3.315 0 40 JGAB CCOc1ccc(CN2CCN(C(=O)CCNC(=O)c3cc(F)ccc3Br)CC2)cc1 89991118 SHNQWQLXLMKWNH-UHFFFAOYSA-N 492.389 3.451 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc4C3)cc2)C1 102308770 IJDSQUDLLHUNQB-HSALFYBXSA-N 484.618 3.483 0 40 JGAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)CC1 103463382 FPJSWANWJZHUTD-UWHLTILDSA-N 458.562 3.011 0 40 JGAB C[C@@H](NC(=O)CN1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 107347588 KUHZQQVYVCPOLY-MXTNKPTQSA-N 454.036 3.024 0 40 JGAB CSCC[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 138784309 HMPHFUHVSYTGHG-RNFKWZLWSA-N 490.625 3.296 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 223494313 SKCXCVRRFMRCKI-UHFFFAOYSA-N 488.537 3.233 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223518087 KBKWTAHWFOKUFU-IBGZPJMESA-N 459.612 3.129 0 40 JGAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 224364809 VMGRJFXENXAMGY-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224369903 MWBFXWONEPEOCD-NRFANRHFSA-N 477.602 3.152 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224532654 QZVUHEAMRUMNAY-JOCHJYFZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224688312 DHUPGDXHJQIYFA-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB COc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1 224982855 FPHLDLYHYBYKNK-UHFFFAOYSA-N 481.574 3.366 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 225186473 PUPGOHYABFQWQJ-HXUWFJFHSA-N 495.601 3.054 0 40 JGAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 225197470 ZNHDEPNDQQLCLT-INIZCTEOSA-N 480.583 3.077 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 225258847 FPNKQRJURPXZFM-INIZCTEOSA-N 499.416 3.491 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225413680 KVJVFLKRCBDYCX-IBGZPJMESA-N 483.565 3.184 0 40 JGAB COc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC 225525595 JNLHSYSQGUSFAI-HXUWFJFHSA-N 460.596 3.162 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 225842553 PEHLXUXJCURRPH-UHFFFAOYSA-N 464.594 3.244 0 40 JGAB Cc1n[nH]c(C)c1NC(=O)CN1CCO[C@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 257202282 ALDQPZTZZWPMBC-NRFANRHFSA-N 472.977 3.047 0 40 JGAB CC(C)(NC(=O)c1ccccc1F)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257237552 HHANDXOUZZATED-UQBPGWFLSA-N 455.505 3.138 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260962900 LJKCKXVATGCHLB-LJQANCHMSA-N 489.638 3.102 0 40 JGAB COCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408597752 XXPFWNQUKHMUSR-UHFFFAOYSA-N 461.367 3.268 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1 408664573 QRYJBCZDPZCDRR-PTRHGPIFSA-N 460.486 3.220 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1 408670707 XSSGUNNFRODMCE-IPHXSNPTSA-N 478.501 3.194 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)N1CCCCC1 408671346 KLXULIBFOJRCMM-NFJKTXFASA-N 479.374 3.398 0 40 JGAB COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1OC 408677781 RLRONGUDJJMXPP-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1OC 408705649 KLECDQCVDIJAEX-UHFFFAOYSA-N 476.595 3.106 0 40 JGAB CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br 409222985 YIHYWMYYKKPEJQ-LFIBNONCSA-N 474.311 3.388 0 40 JGAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(OCC(N)=O)cc1)c1cn(CC(C)C)c3cccc(c13)N2 524731667 GPHRSBIMPNNUDB-XMMPIXPASA-N 472.545 3.362 0 40 JGAB biogenic COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1ccnc1C 585270997 FEJZRNKKFVQKKY-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB Cc1cc(C)n(CCOc2cccc(CN3CCOC[C@](O)(COc4ccc(F)cc4)C3)c2)n1 585274553 ZVUAKAMVCSOUQN-SANMLTNESA-N 469.557 3.360 0 40 JGAB O[C@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCn3ccnc3)c2)C1 585274864 PXBNOWDAIOWTPQ-DEOSSOPVSA-N 457.958 3.258 0 40 JGAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(C3CCN(C)CC3)CC2)C(=O)N1 643581244 GSZMZCUIXHMWEC-NRFANRHFSA-N 470.658 3.050 0 40 JGAB C[C@@H](NC(=O)c1cccc([C@]2(C)NC(=O)NC2=O)c1)c1cccc(NC(=O)c2ccccc2)c1 1540835048 UGQXDVSKTJQKFW-DXPJPUQTSA-N 456.502 3.485 0 40 JGAB COc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1F 1565554431 ZOZAUZIZTWOACA-NEKDWFFYSA-N 489.547 3.196 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 1372865 UGRZHIHHILOLFI-UHFFFAOYSA-N 485.523 3.308 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375318 URDMJCPBZBWHSG-JOCHJYFZSA-N 478.553 3.441 0 40 JGAB N=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)S1 2412470 XJADFYDTQAXADZ-ZHZULCJRSA-N 479.587 3.462 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1 3229077 NYFUDJZCHXAFKT-QFIPXVFZSA-N 485.606 3.352 0 40 JGAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3408712 HDPCQOZGVXRDTA-UHFFFAOYSA-N 454.907 3.290 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1OC 4388558 ORUGLUZEYSOLKF-NRFANRHFSA-N 499.589 3.003 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1Cl 5493872 GFIBKCDGROZOQX-HNNXBMFYSA-N 450.944 3.459 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6134164 UYJYDDWLJLBTJT-LJQANCHMSA-N 487.557 3.102 0 40 JGAB CC(C)c1ccc(OCc2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)n2N)cc1 8861796 GLIHGHADXSRVKZ-QFIPXVFZSA-N 467.595 3.387 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 8918103 FLDOKNRIKFIKLS-DCFHFQCYSA-N 484.593 3.093 0 40 JGAB biogenic Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCC4(CC2)OCCO4)c2sccc23)c1 9116969 HVTJTBRUWUYVSQ-UHFFFAOYSA-N 485.591 3.132 0 40 JGAB O=C(NC1=NCCS1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9487010 MFTYXSUPRRTJCX-UHFFFAOYSA-N 470.041 3.343 0 40 JGAB Cc1[nH]c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc2c1C 9664240 RDZJUERIQCNCAS-UHFFFAOYSA-N 469.563 3.093 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(C(=O)c5cccs5)CC4)c(=O)c23)cc1 9739182 OETHLOXMFGCABV-UHFFFAOYSA-N 478.599 3.480 0 40 JGAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1 9761590 FALGIELQBKLNNW-UHFFFAOYSA-N 493.335 3.248 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC 9761716 ZDXWZHFXHCYUSP-UHFFFAOYSA-N 478.910 3.147 0 40 JGAB CCOc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCCCC1 9822023 BWKPJLZWJDDDCB-UHFFFAOYSA-N 454.523 3.478 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cncn2-c2ccc(F)cc2)NC(=O)N[C@H]1c1ccccc1 9835699 ZDCVKWUUFLZLNF-NRFANRHFSA-N 464.453 3.040 0 40 JGAB CCOc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849898 GNTNMWSNNHCYHU-UHFFFAOYSA-N 477.956 3.154 0 40 JGAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)C1=O 11904174 WGAOQUJNXCDWKM-SNVBAGLBSA-N 482.889 3.472 0 40 JGAB COc1ccccc1/C=C/C(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 12323424 IJNNZRQFAAGWNF-VAWYXSNFSA-N 464.591 3.244 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)cc1 12554467 AAPLZOXDAJTYKV-UHFFFAOYSA-N 474.487 3.244 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)CC2)cc1 12554919 VLLXHHPWCFURED-UHFFFAOYSA-N 472.992 3.148 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC(c2nc3ccccc3s2)CC1 12599243 FKGWCFSISPTWCC-UHFFFAOYSA-N 490.676 3.070 0 40 JGAB Cc1cc(N[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Br 12607857 KGIAJPUXNNVSET-OAHLLOKOSA-N 482.400 3.218 0 40 JGAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12785301 CUZQHVLDQPYJOH-MRXNPFEDSA-N 497.349 3.457 0 40 JGAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](CCSC)C(=O)O)c(C)c13)CCC(C)(C)O2 12901702 BFJHTIRIBVUVCT-HNNXBMFYSA-N 463.552 3.079 0 40 JGAB biogenic O=C(c1ccc(OC(F)F)cc1)N1CCN(Cc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CC1 12906728 LDUBSNZFLCQUTH-UHFFFAOYSA-N 474.533 3.423 0 40 JGAB CCOc1ccc2nc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1 12932012 NHFCAASNECACGR-ZDUSSCGKSA-N 477.564 3.162 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 13063778 MZLAQWLDGICDNJ-XMMPIXPASA-N 489.613 3.112 0 40 JGAB CC(C)[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 13503136 JNXJUKXUEFIABO-HSZRJFAPSA-N 487.553 3.071 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(Br)c2)c(=O)[nH]c1=O 14653231 AHAZBYIIMIMOBT-UHFFFAOYSA-N 461.316 3.121 0 40 JGAB C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C12CC3CC(CC(C3)C1)C2 15314354 KDEIFORPKAMCKJ-SELVFMLMSA-N 475.655 3.108 0 40 JGAB C[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 15314414 MFZNOAKTVZHTEP-SCUMNGBJSA-N 450.576 3.181 0 40 JGAB CNc1nn(CC(=O)Nc2cc(OC)cc(OC)c2)c(N)c1-c1nc(-c2ccc(C)cc2)no1 17051892 VQFODRULORDFQJ-UHFFFAOYSA-N 463.498 3.188 0 40 JGAB COc1ccc(/C=c2/sc3nnc(CCC(=O)Nc4cccc(C(F)(F)F)c4)n3c2=O)cc1 17191796 ZGSQXJDKPNRYSI-GZTJUZNOSA-N 474.464 3.297 0 40 JGAB Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1C 19941163 OCOLSOYEVWQCKI-USXNREEHSA-N 489.613 3.466 0 40 JGAB COC(=O)[C@](NC(=O)c1cccc(F)c1)(Nc1ccc(Br)cn1)C(F)(F)F 20220411 BVSLLXZRFHORST-OAHLLOKOSA-N 450.186 3.257 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1)Nc1ccc(F)cc1 20355894 SOKUBMOKNYSIBZ-UHFFFAOYSA-N 498.355 3.235 0 40 JGAB COc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)CC2)c1 21882452 PTIZIXJTGIIOGD-MRXNPFEDSA-N 466.607 3.399 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCCNC(=O)c2ccco2)cc1 22901778 MTNLSLOBKBRWPG-QHCPKHFHSA-N 488.544 3.292 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1)Nc1cccc(F)c1 22914032 ILWXAAKGBWTHFP-IBGZPJMESA-N 495.624 3.398 0 40 JGAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23325166 SJRZPMYKWGFKDK-UHFFFAOYSA-N 486.981 3.194 0 40 JGAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccs1 23968096 AWLQXPGOQYHDCV-IBGZPJMESA-N 487.603 3.353 0 40 JGAB COc1ccc(CN2CCN(C(=O)Cn3c(S)nnc3-c3cccc(C)c3)CC2)cc1F 24638214 FQHFOYHFMLFQBI-UHFFFAOYSA-N 455.559 3.034 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1S(=O)(=O)N1CCCC1 24747737 RMRZJYHHLRGGGR-UHFFFAOYSA-N 475.386 3.043 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1 26761596 ZNCWNNNVAQBPSK-KRWDZBQOSA-N 461.508 3.226 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)c1 33170203 IMMLREDCMRUOFX-UHFFFAOYSA-N 493.589 3.329 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(F)c4)c3N)c(C)o2)c(OC)c1 33291712 UPXBLNCEJCZZOR-UHFFFAOYSA-N 452.446 3.281 0 40 JGAB COc1ccc(CN(C[C@H]2CCCO2)C(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1 35673217 AXJCZGNWYNDVCX-OAQYLSRUSA-N 457.548 3.017 0 40 JGAB CCOc1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)cc1OC 38486495 OFIVIKMBTGRSJM-UHFFFAOYSA-N 474.473 3.310 0 40 JGAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)NC1=S 39556745 NMNSCGNCQWILEP-SXGWCWSVSA-N 461.385 3.104 0 40 JGAB COc1ccc(CC(=O)N2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1OC 40150294 VPIMEWKPHFKJKL-VQTJNVASSA-N 489.613 3.001 0 40 JGAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccccc1 40396495 HBQDQTPEUPNLDN-UHFFFAOYSA-N 455.474 3.250 0 40 JGAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1 46086531 PFJDWRYQWVIVDU-XMMPIXPASA-N 459.546 3.490 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCc1ccccc1Cl 57503756 CVVVAXLFHZNWEB-UHFFFAOYSA-N 460.881 3.183 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3F)CC2)o1 62564119 FFSYEVADTJAFDK-UHFFFAOYSA-N 498.598 3.046 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N(C)Cc3ccccc3)sc2c1=O 67225727 XKUWQSXQHSPKES-UHFFFAOYSA-N 477.546 3.305 0 40 JGAB CCC[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)Nc1cccc(N2CCCC2)c1 72230294 XUTZEBZPNGPXLZ-FBPBVXOASA-N 487.670 3.236 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)N(c3nccs3)C3CCCCC3)CC2)C1 103319581 VNXWPJDNPVVOAN-NJDAHSKKSA-N 475.703 3.319 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 108059698 ULXGTWWONWTDTL-UHFFFAOYSA-N 473.986 3.489 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O 223542459 JOEQYGDAQBRGBV-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 223710607 WVTMUOGYPDRPOY-UHFFFAOYSA-N 480.892 3.329 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224128940 JAVQTYUPJDPDCQ-QHCPKHFHSA-N 489.613 3.458 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224281379 LLZRRPDERPLEGW-NRFANRHFSA-N 480.030 3.358 0 40 JGAB CC(C)(C)c1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224430347 DVCMMQORRJOKTI-AWNIVKPZSA-N 472.607 3.213 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCCC2)c1 224638386 GHNSKVYUKDLENX-HSZRJFAPSA-N 459.612 3.152 0 40 JGAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225012166 WXRSHYJLLXAQMN-HXUWFJFHSA-N 469.966 3.499 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225081316 PLHKBOOOLZYUQP-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1 225350391 FQKMNFCHZYEFPT-GOSISDBHSA-N 460.596 3.431 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 225430668 SZJLDWOWNNGORE-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225686613 IPSUBTBHSGCICY-INIZCTEOSA-N 499.555 3.059 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225705791 AJQMTGHEZGMZGF-QFIPXVFZSA-N 459.612 3.093 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245230428 RKIHMNPLLJXBCB-IQUKFYJJSA-N 457.546 3.018 0 40 JGAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 257222620 DUAWMRYHXNUXNG-MCEYFSPLSA-N 477.565 3.068 0 40 JGAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)CCN(C)Cc3ccccn3)ccc2c1N 257276457 NTUYURQWCBGBFC-LJQANCHMSA-N 466.611 3.209 0 40 JGAB O=C(C[C@H]1CN(C(=O)COc2cccc(F)c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257279433 OGPPHPUOTGVPEP-MBSDFSHPSA-N 490.959 3.403 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 260772949 XQDXERAFPQMCPU-KKSFZXQISA-N 461.584 3.407 0 40 JGAB CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 321202657 XWCVUVHZSDDEAB-LBPRGKRZSA-N 489.251 3.190 0 40 JGAB CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccn3)n2)c(C(=O)OCC)c1C 408582367 NEHFFCPDDCPUQY-UHFFFAOYSA-N 475.552 3.321 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@H]21 408642081 NRUKUPQQKDFUQO-ZNMLIKKZSA-N 458.514 3.342 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408655812 MGYMQHWQTJNMIM-MRXNPFEDSA-N 458.898 3.442 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1Cl 408837104 YVVBOHHXGCWTIQ-WLJFKGHSSA-N 496.972 3.377 0 40 JGAB COC(=O)COc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 408902351 HUDXTJKKAURZBI-NVNXTCNLSA-N 479.739 3.425 0 40 JGAB COCCCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409078019 HGZQMRTZAMYCCV-UHFFFAOYSA-N 469.401 3.101 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O 409241696 LPAMYBFWOHIWMT-KGENOOAVSA-N 458.474 3.269 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1 409271134 JZXRUCIOXBCKRP-UHFFFAOYSA-N 456.495 3.375 0 40 JGAB Cc1nccn1CCOc1cccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)c1 585273343 CAKANVYGLXOPBJ-VWLOTQADSA-N 455.530 3.052 0 40 JGAB CNC(=O)C12CCCCN(C(=O)CC(C)(C)C)CCOc3ccccc3C(=O)N(CC1)CC2 643574188 IDYZWCVHSVNNKD-UHFFFAOYSA-N 457.615 3.483 0 40 JGAB CC(C)[C@@H](CO)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 643579921 LMGBCRYEEZAUCI-HHHXNRCGSA-N 496.648 3.414 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@]3(CCCN(Cc4cccc(C)n4)C3)C2)c1 2056224545 LYDACNFPUDEOBP-XMMPIXPASA-N 459.612 3.474 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)Cn2nnc(-c3cccs3)n2)c2ccc(Cl)cc2)cc1 887747 KLSCUWVSFARDJM-UHFFFAOYSA-N 496.980 3.413 0 40 JGAB CCCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 1088121 IRPWBFYTADNQMC-UHFFFAOYSA-N 486.550 3.265 0 40 JGAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 1782140 WERTXCRIRCWPOB-JOCHJYFZSA-N 461.518 3.225 0 40 JGAB COc1ccc(-c2csc3nc(SCC(=O)NC(N)=O)n(-c4ccccc4)c(=O)c23)cc1 1895276 GXXJRZSZBMLVSO-UHFFFAOYSA-N 466.544 3.410 0 40 JGAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br 3601158 WRQCGEZUTMVPSL-UHFFFAOYSA-N 497.367 3.134 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 4400259 RTJINUWOWRLMAE-XMMPIXPASA-N 477.590 3.068 0 40 JGAB COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1 8623133 CZGMKXNFSBKWKQ-JZXOWHBKSA-N 459.388 3.155 0 40 JGAB biogenic,in-vitro CN(Cc1ccccc1N1CCCCC1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 8721406 WCMJTAKRJLOVFW-SDNWHVSQSA-N 483.634 3.370 0 40 JGAB CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@H](C)C3)c2C)cc1 8755238 NUIBUSRWHVNJKT-INIZCTEOSA-N 469.629 3.336 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8861770 PKOJQNWLEKOHPM-OAHLLOKOSA-N 492.598 3.336 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9006079 ASZVSRQGNWZRRY-OAQYLSRUSA-N 493.994 3.187 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc(=O)oc2c1 9128363 JVWPIJRYHZXCMZ-UHFFFAOYSA-N 466.465 3.486 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1Cl 9252372 QFKASZMSHDSCJT-UHFFFAOYSA-N 479.986 3.379 0 40 JGAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1 9283239 DHKLZBGLJNKGCM-IBGZPJMESA-N 474.579 3.125 0 40 JGAB CCN(CC(=O)Nc1ccccc1OC)CC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 9366293 PVQJHKWXYNFOIJ-RUZDIDTESA-N 455.555 3.240 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1C 9495234 JSAHWCJININJPD-QGZVFWFLSA-N 490.578 3.411 0 40 JGAB CCCCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1 9517430 UHZPCHBTLDQDEV-UHFFFAOYSA-N 481.500 3.119 0 40 JGAB Cc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c2=O)s1 9561654 NGIVTVQXHXHTFY-CGTQZPLISA-N 460.665 3.294 0 40 JGAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9645310 QERZCHLFOWXBJT-INIZCTEOSA-N 470.617 3.471 0 40 JGAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9727679 UFTPVFHGVQFXKP-UHFFFAOYSA-N 494.957 3.056 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1ccc(C)cc12 9925792 FNTVELRZSYSIAM-DEOSSOPVSA-N 466.563 3.484 0 40 JGAB CCOc1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCC1 9957416 XLLZDRVCSAYUSN-HNNXBMFYSA-N 479.986 3.280 0 40 JGAB CCOc1cc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)ccc1O 10294983 QQCULXLLKJWSTH-GOSISDBHSA-N 482.298 3.397 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(C)c(Cl)c1 10299869 QXPIMOBXJGFVJR-UHFFFAOYSA-N 452.960 3.020 0 40 JGAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1)NCc1ccccc1 11666633 RACWSLDONIPYCE-NRFANRHFSA-N 458.543 3.040 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3cccnc3)c12 11696231 LEQHLFFCAPPIBV-MRXNPFEDSA-N 467.576 3.153 0 40 JGAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1CCC[C@H]21 12375019 UBAKJWQJJKFCMI-PEOGOYOCSA-N 459.399 3.276 0 40 JGAB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1Cc1ccccc1 12460597 GYWJRWOMNMFNQL-UHFFFAOYSA-N 453.564 3.426 0 40 JGAB Cc1ccccc1[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12483794 YBRABXNIKHITDK-IBVKSMDESA-N 487.560 3.398 0 40 JGAB COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1NC(C)=O 12485130 NWRHNBLIIVWYHA-UHFFFAOYSA-N 461.540 3.089 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)sc(C(=O)N(C)C)c1C 12566120 GTEOVYGHYQKHOG-UHFFFAOYSA-N 484.477 3.332 0 40 JGAB O=C(c1cc2cc(F)ccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12676388 YYJKUFNZVLLOBQ-UHFFFAOYSA-N 476.551 3.348 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12978598 CBXLVTUEZWSDRJ-QGZVFWFLSA-N 474.579 3.135 0 40 JGAB Cc1cc(Br)ccc1NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 13000990 AQCXTNJZHDTJCM-INIZCTEOSA-N 453.358 3.467 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc4ccccc34)CC2)cc1OC 13062666 KAAQXIDDZBAFRY-SFHVURJKSA-N 483.590 3.191 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC(C(=O)N2CCCCC2)CC1 13099081 GHVBESCVPJYEMW-UHFFFAOYSA-N 482.046 3.379 0 40 JGAB C[C@H](Sc1ccccc1)C(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13112158 SFDMNLOEFJNQCF-KRWDZBQOSA-N 476.558 3.474 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13117479 NIYVMSVNLGVXRJ-SFHVURJKSA-N 474.633 3.463 0 40 JGAB CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)c3cc(OC)cc(OC)c3)cc21 13364599 PMBQKTLOWHQEGY-UHFFFAOYSA-N 480.565 3.463 0 40 JGAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1O 13567420 FNGZLTMVYCGNHI-CYBMUJFWSA-N 457.483 3.398 0 40 JGAB O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 13578760 OKZIRZCEWJIPJB-HXUWFJFHSA-N 487.468 3.216 0 40 JGAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)s1 13944590 LWTUPGHBYDKVGJ-KRWDZBQOSA-N 470.576 3.002 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2C)c1 14139458 BKWKQOHTTRLOTK-LJQANCHMSA-N 456.593 3.103 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)ccc1Cl 15019747 TZEGLBIFTCBCRB-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB COc1ccc([C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c2nccn2C)cc1 15554196 CDONBSDBANMLLO-OAQYLSRUSA-N 463.925 3.456 0 40 JGAB COc1ccc(CC(=O)N2CC[C@H]3CC(=O)N(Cc4ccc5c(c4)OCO5)CC[C@H]3C2)cc1 15673160 JOGBHWMUIYQXRV-SFTDATJTSA-N 450.535 3.254 0 40 JGAB biogenic,in-vitro COc1ccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1S(=O)(=O)N1CCOCC1 15898296 HJANTEWCUDXIKE-UHFFFAOYSA-N 470.547 3.132 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959796 RDYSRHQUYXPDQM-ZASNTINBSA-N 495.579 3.215 0 40 JGAB biogenic COc1ccccc1N1CCN(C(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)CC1 19869003 PBHMHYUCGXNGBV-UHFFFAOYSA-N 481.549 3.359 0 40 JGAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007272 SPEYIMFPKOZFCK-NRFANRHFSA-N 468.575 3.218 0 40 JGAB O=C(Nc1ccccc1F)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 20109259 UOHYOAPZNIVEGG-UHFFFAOYSA-N 496.539 3.195 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 20181932 JRTCXCIMCOKGMN-UHFFFAOYSA-N 453.486 3.125 0 40 JGAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN5CCOCC5)ncnc4c23)CO1 20461162 AMVPIZGVMUEYMC-UHFFFAOYSA-N 498.653 3.062 0 40 JGAB CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3c(F)cccc3Cl)C2)cc1 20846404 KQYGHMYNMKRKHA-KRWDZBQOSA-N 467.906 3.393 0 40 JGAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(C(F)(F)F)cc1 22909072 MASKXSMVJOIOHW-UHFFFAOYSA-N 496.555 3.204 0 40 JGAB CC(C)c1ccccc1OCCOC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22916676 FQKGLWKMSZHQNK-JOCHJYFZSA-N 456.583 3.113 0 40 JGAB C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23882045 WCSVZQKYXRBFAU-GUXCAODWSA-N 494.617 3.155 0 40 JGAB CCN(CC)[C@H](CNC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(C)C 24709507 TWUHKFIWXRTVEW-HXUWFJFHSA-N 467.657 3.435 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2s1 24766222 CQKMMYZEIIPDLA-UHFFFAOYSA-N 450.611 3.343 0 40 JGAB O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCN(c2cnccn2)CC1 25835333 KGOYAUFYGZHTNT-UHFFFAOYSA-N 451.324 3.433 0 40 JGAB CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 26984013 IGDHKCCOKTUGJQ-UHFFFAOYSA-N 489.903 3.464 0 40 JGAB O=C1COc2cc(S(=O)(=O)N3CCC[C@H](c4nc5ccccc5o4)C3)c(Br)cc2N1 30338463 YBXQGULDRPYCMO-LBPRGKRZSA-N 492.351 3.490 0 40 JGAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1cc(Cl)ccc1Cl 32776308 MLCQNDXSUCNCER-ZJUUUORDSA-N 450.369 3.473 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 32870731 MUTNZPKAQPBFKI-UHFFFAOYSA-N 459.550 3.493 0 40 JGAB C[C@H](OC(=O)[C@H](C)Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 32910044 DYERTLRUMZYKRO-ROUUACIJSA-N 460.552 3.199 0 40 JGAB COc1ccc(NC(=O)CCn2ccccc2=O)cc1S(=O)(=O)Nc1ccccc1Cl 32912218 VYBKMZBBDVBKKI-UHFFFAOYSA-N 461.927 3.340 0 40 JGAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 33000146 GPEYCXXPEDTRDL-UHFFFAOYSA-N 450.626 3.268 0 40 JGAB C[C@@H](C(=O)N(C)Cc1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 34857958 NHWHPVAREKUKKG-INIZCTEOSA-N 470.422 3.347 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)cc1 34892243 SUYHUQFAFAQVMP-JTSKRJEESA-N 456.564 3.426 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 36638398 IQYKFCHVJJHDGM-UHFFFAOYSA-N 480.546 3.326 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)C2)cc1 37477428 LMZXZHQMMUAVLF-VGSWGCGISA-N 480.030 3.168 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1 57426790 FADSXABZBCIQKZ-UHFFFAOYSA-N 466.494 3.009 0 40 JGAB CCOC(=O)[C@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Cc1ccccc1 58134530 PBZWDMDVMPLARL-IBGZPJMESA-N 458.505 3.355 0 40 JGAB CCOc1cc([C@@H]2NC(=O)NC(CN3CC=C(c4ccccc4)CC3)=C2C(=O)OC)ccc1O 67285656 CXWZRTFASQNABW-DEOSSOPVSA-N 463.534 3.361 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccc2c(c1)OCO2 67317559 VTNQECTXMOMTKK-UHFFFAOYSA-N 478.427 3.026 0 40 JGAB CCCc1ccc(S(=O)(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 95950871 VMUSCRHTDJORQD-DEDYPNTBSA-N 474.560 3.383 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C\c1cc2c(cc1OC)C[C@H](C)O2 96820592 WGICLRNAUMZPJK-LZNQSLFOSA-N 479.533 3.334 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@H](NCC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 96835204 CWORZTZRSSZOOP-QFIPXVFZSA-N 451.571 3.020 0 40 JGAB C[C@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 100746589 ODSGXGCRTGDBAH-CQDIGTIQSA-N 469.537 3.465 0 40 JGAB COC(=O)[C@]1(Cl)[C@]2(Cl)C(Cl)=C[C@@]3(Cl)[C@](Cl)(C(=O)OC)[C@@]2(Cl)[C@]13Cl 104129616 RWDIOXYXGZXWLW-ZZLGJBLRSA-N 463.355 3.362 0 40 JGAB CC(C)CC(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 104150299 MVGAIXGIFVOBPA-XNJGSVPQSA-N 479.861 3.001 0 40 JGAB O=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 113948989 NNBGLBHZLWUFAY-SUMDDJOVSA-N 455.418 3.296 0 40 JGAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H](C(=O)O)[C@@H]12 169693198 ZMJMJBZJCZCMAU-GITVRFSYSA-N 480.361 3.307 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)N1CCOCC1 214262342 POMRLKQNALUHNF-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c2ccccc2O1 222691300 PCZJOZNNEHMRQJ-HSZRJFAPSA-N 496.541 3.142 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223828921 GRXKVACDFDZGFK-IBGZPJMESA-N 491.629 3.488 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223876898 MVHINJMVMHTRAK-SFHVURJKSA-N 475.586 3.068 0 40 JGAB O=C1CN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c2ccccc2N1 224575499 DXAISKNHNUHDMT-UHFFFAOYSA-N 484.346 3.245 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224606773 HRGWHGCVUYMQGA-QFIPXVFZSA-N 473.639 3.001 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225469513 QDUJTPKSAWWYKW-WMZHIEFXSA-N 489.638 3.183 0 40 JGAB OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CCN(Cc2ccc(F)cc2)CC1 225476996 ZEHQTBWQBKZYQJ-UHFFFAOYSA-N 467.614 3.483 0 40 JGAB biogenic,in-vitro CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 226063373 MIQFBURPSCJCDH-UHFFFAOYSA-N 473.378 3.499 0 40 JGAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(Oc3ncccn3)c1)C2 257302570 SDLFRSVINLUKGU-FKCDAAJZSA-N 471.561 3.293 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CCN2C)c1 257307510 SYYLQOSEZVGUDW-VWLOTQADSA-N 457.578 3.491 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260926285 JDKXEGVEWGQORW-LJQANCHMSA-N 477.602 3.090 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261028037 WTUSHNMXWMQBIE-RTWAWAEBSA-N 473.639 3.136 0 40 JGAB CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 408650008 AEIPFQZSFCODKV-MRXNPFEDSA-N 471.941 3.313 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCCCCC1 408693420 SVUZNANDOHYVAJ-UHFFFAOYSA-N 471.623 3.218 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408952799 VWUJWEMJTWHHJY-RZXXJPOTSA-N 484.961 3.079 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(OC)c1C 409015159 APLSMJJLHZWBBB-RCCKNPSSSA-N 481.574 3.397 0 40 JGAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1 409146093 JFOCLSXLUFBYMW-AWEZNQCLSA-N 492.345 3.485 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C 409344010 FDFDYHBKSMQCOZ-UHFFFAOYSA-N 463.922 3.277 0 40 JGAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCn1cnnc1 585270706 IMBMIWTTXWCVMK-UHFFFAOYSA-N 452.555 3.080 0 40 JGAB Cc1ccccc1N1CCC(O)(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)CC1 585283621 SPNAWNXQLLADAX-RUZDIDTESA-N 461.002 3.122 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(F)c(F)c1)C2 1549166224 BOWRNQDSZLDLOL-QFIPXVFZSA-N 467.516 3.430 0 40 JGAB Cc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c2=O)s1 1615608608 UFZWEBZBITUXPQ-IDLORRFQSA-N 486.703 3.445 0 40 JGAB Cc1ccc(N2C(=O)[C@@H](C(=O)N3CCOCC3)[C@H](c3ccc(N(C)C)cc3)C(C)(C)C2=O)cc1 2367816 GOKKDVQCOOJHDX-PKTZIBPZSA-N 463.578 3.219 0 40 JGAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1c(Cl)cccc1Cl 2396739 GDALMLQVASYVJT-UHFFFAOYSA-N 459.376 3.188 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)ccc12 2726404 BLAYFDVVTLBTSQ-UHFFFAOYSA-N 492.553 3.300 0 40 JGAB CCN(CC)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 3310882 PACUDPRMWXTGOH-UHFFFAOYSA-N 482.002 3.225 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1 3391638 BPVMAVPYQKXHSG-UHFFFAOYSA-N 460.339 3.214 0 40 JGAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2cc1C 8606747 ZCBHLTSHUBKYQD-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@@H](C)[C@H]3[C@]23C=C[C@H]1O3 8878765 SEYVRDQQSZQTJM-NIXBJNKISA-N 474.557 3.218 0 40 JGAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCN2C(=O)c3ccccc3C2=O)c(Cl)cc1Cl 8880435 KBENSSROAUIKOZ-UHFFFAOYSA-N 485.345 3.338 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8896938 RSGUZHCUYAIORG-NRFANRHFSA-N 471.579 3.018 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 8968165 PGMUJUXOXWESRA-GOSISDBHSA-N 455.554 3.389 0 40 JGAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1 9033747 ZGEXQSMFYMZHBJ-AZUAARDMSA-N 493.585 3.307 0 40 JGAB biogenic Nn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1n[nH]c2c1CCC2 9187472 JYBBPQWXGMVBCA-UHFFFAOYSA-N 457.869 3.274 0 40 JGAB COC(=O)c1ccc(CNC(=O)COC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1 9258632 PGFGWZSUJAJPDW-FQEVSTJZSA-N 474.941 3.131 0 40 JGAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 9281497 NYFUUMYODUUSGT-HUUCEWRRSA-N 484.651 3.318 0 40 JGAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9641972 QOLGRNNWGCSTCB-FUAYJARZSA-N 456.564 3.003 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)NCc1ccccc1 9668051 ZSZODPWXIYJMFC-UHFFFAOYSA-N 483.565 3.275 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(C)cc2C)cc1 9745769 HKOKJCBRIYLAQN-IBGZPJMESA-N 473.595 3.000 0 40 JGAB CCc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCOCC2)c1 9779951 APQZBCSKYHNDMF-UHFFFAOYSA-N 481.578 3.168 0 40 JGAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)o2)cc1 9861603 SESAXTIUUNROKH-UHFFFAOYSA-N 488.591 3.184 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1 10031414 FJLCLBPVFRVUGQ-UHFFFAOYSA-N 486.528 3.443 0 40 JGAB CCN(CC)CCn1c(NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)nc2ccccc21 10653065 DDYZKEHOEVAAIZ-IBGZPJMESA-N 489.576 3.405 0 40 JGAB COCCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 11019159 CQVQSCXUSXFALA-HOCLYGCPSA-N 492.667 3.480 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCc4ccccc4C3)cc2)C1 12541029 IJDSQUDLLHUNQB-ZCNNSNEGSA-N 484.618 3.483 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(CC(=O)N4C[C@@H](C)C[C@@H](C)C4)CC3)cc(C3CC3)nc21 12590491 YRZMTTXUZWECIU-KDURUIRLSA-N 466.630 3.152 0 40 JGAB COc1ccccc1[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1nccn1C 12627390 OCNBGODQCKBLIU-HSZRJFAPSA-N 482.606 3.431 0 40 JGAB Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 12708867 HRESFNMEZGHFEK-FFZYEISDSA-N 489.613 3.466 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12752931 FPHUCIWQASRWAZ-NSYGIPOTSA-N 477.590 3.364 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12765087 KZSWNUSURCDDRC-HXUWFJFHSA-N 473.367 3.202 0 40 JGAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12775412 LLEFYISDJRZKBX-UHFFFAOYSA-N 483.454 3.294 0 40 JGAB Cc1ccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C 12784392 CYMZTIAKGPQWCB-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)CC2)cc1 12853407 VHCUUBGMLAMYIZ-UHFFFAOYSA-N 459.955 3.352 0 40 JGAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc12 12872529 CNKLCXMMGKEDEJ-UHFFFAOYSA-N 473.407 3.397 0 40 JGAB O=C(c1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12907956 DWKVJTPDYMJPKG-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB CCOC(=O)c1sc2nc(C)n(C[C@H](O)COCc3ccc(Cl)cc3)c(=O)c2c1C 12947886 SKTULMIXVSLRHW-INIZCTEOSA-N 450.944 3.483 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13023744 DHCIBWBZCTWNJI-HSZRJFAPSA-N 460.538 3.494 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)c(C)c1 13062725 XVMBFTFHKFFJEQ-UHFFFAOYSA-N 487.025 3.381 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 13501543 BNRIKSJQRHRUDD-VWLOTQADSA-N 494.523 3.182 0 40 JGAB O=C(c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14185239 ITQAMWJSGMPBMS-NRFANRHFSA-N 485.009 3.138 0 40 JGAB CCn1cc(C(=O)OCc2nc(-c3ccc(OC)cc3OC)no2)c(=O)c2ccc(C)nc21 14252859 LZOGUZREXIEJPI-UHFFFAOYSA-N 450.451 3.149 0 40 JGAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2)C(=O)NC(N)=O 15228666 VWTWYHLHACBMII-QQFZQELXSA-N 459.458 3.191 0 40 JGAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)ccc12 15910383 BTAQPMIFNCVAIG-UHFFFAOYSA-N 450.900 3.023 0 40 JGAB CCn1c(SCC(=O)N(CCC(N)=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 16565706 ZPUXGSSFAPDWIP-UHFFFAOYSA-N 488.610 3.497 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 16692418 NGAYQYMVOPPNEL-JXMROGBWSA-N 492.041 3.217 0 40 JGAB CCCN1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 20080327 VGAMSYRNBWLIOJ-HSZRJFAPSA-N 465.602 3.145 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 21331418 FYKOTRYCAGEJSL-QFIPXVFZSA-N 485.631 3.030 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1OC 22539797 PMZRKNRIFISUBS-HNNXBMFYSA-N 450.532 3.121 0 40 JGAB COc1ccccc1[C@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928653 XXKDWZSNWZEEPZ-RUZDIDTESA-N 476.581 3.433 0 40 JGAB O=C(CSc1ncccc1C(=O)Nc1ccc(N2CCOCC2)nc1)Nc1ccc2c(c1)OCO2 22994778 OIBVGSAIHDJWQT-UHFFFAOYSA-N 493.545 3.025 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)o1 23983325 YNWCJSVKCBJTQD-NRFANRHFSA-N 487.516 3.184 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3c4c(cccc24)CC3)c1 24871084 XPUDEMKTHNABON-UHFFFAOYSA-N 465.575 3.278 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2I)cc1 25391280 GLGKOBDAIHXJKV-UHFFFAOYSA-N 453.232 3.263 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3ccc(C)cc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32639978 DVYSBBLJXAUJTP-ICSRJNTNSA-N 489.619 3.034 0 40 JGAB CC(=O)Nc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 38655113 XUJRJLZFWNRSAK-UHFFFAOYSA-N 484.603 3.470 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)Nc1ccc2c(c1)OCO2 67318370 ZROIGDPKDZEQGQ-UHFFFAOYSA-N 467.441 3.481 0 40 JGAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CCCN(Cc2ccccc2)C1 72274777 XVRWNAKRITXEIE-FYYLOGMGSA-N 482.650 3.312 0 40 JGAB O=C(CN1CCOCC1)N1N=C(c2nc3ccccc3[nH]2)C[C@H]1c1cccc(Br)c1 95116067 WWUDGZONNDJSDT-FQEVSTJZSA-N 468.355 3.335 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)cc1 95472358 JACIOWLNXCQLAM-CQSZACIVSA-N 457.328 3.046 0 40 JGAB COC(=O)c1nc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)sc1-c1cccc(F)c1 96231807 NSKKRAVAXGZFBL-INIZCTEOSA-N 452.471 3.145 0 40 JGAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(CCc3ccc(OC)c(OC)c3)[C@@]1(C)Oc1c(OC)cccc12 100890021 CZWAGQQDVQLCFY-CZSZKKDXSA-N 486.590 3.474 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 101467391 AVHHHUWGVZZICO-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1)c1ccccc1 105771634 MBGHDICMIJYULS-UHFFFAOYSA-N 456.589 3.485 0 40 JGAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCN1C(=O)S/C(=C/c4ccccc4)C1=O)(C3)C2 208555426 FLOJETZPHFHCPW-WELRUEQBSA-N 467.591 3.314 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 223866301 DCJTXWUDTDRLMQ-MRXNPFEDSA-N 499.054 3.163 0 40 JGAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224873363 FSCJFXYXGVAFQX-GFCCVEGCSA-N 460.430 3.150 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225432671 GZSRPKTYUVEUEH-FGZHOGPDSA-N 487.666 3.444 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225681880 ODAZIOCCTNHUJF-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCOCC3)n2)cc1 225931009 PHXYTKIDFOABQT-UHFFFAOYSA-N 456.616 3.189 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 226847218 SROITKSJVCPXIX-CKZJTTPHSA-N 471.509 3.045 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248132502 LLKWBMLQXGVDFS-YCAMKHIRSA-N 451.482 3.457 0 40 JGAB CN1CCC(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)CC1 257289659 PZQWFKDVDDHOTM-UFOFSCLASA-N 456.583 3.483 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3ccccc3F)CC2)CC1 257298390 RLKSHPYOZOSWPA-UHFFFAOYSA-N 471.548 3.430 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639726 YIYZSBBBRNNZIF-APWZRJJASA-N 453.491 3.430 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(C)cc2)cc1 409055881 QHFUZIRKTMCIRV-JWQCQUIFSA-O 457.554 3.086 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c(OC)c1 409204095 AZHYQJLDMAWSBR-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB Cc1cc(NC(=O)NCCN2C(=O)c3ccccc3C2=O)n(-c2ccc(C(F)(F)F)cn2)n1 516621947 GZVIROZXUFRFPN-UHFFFAOYSA-N 458.400 3.012 0 40 JGAB Cc1cc(CN2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)ccc1F 1549168006 SGABHWCTGOTVRD-DEOSSOPVSA-N 465.569 3.195 0 40 JGAB Cc1nc2ccccn2c1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556341 RPLUVGJDLTWVSY-QDPGVEIFSA-N 481.556 3.075 0 40 JGAB CCOc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 934227 UBXURKAVFHHAFH-UHFFFAOYSA-N 469.523 3.054 0 40 JGAB CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1 1359313 HNLUUWPEPLPVHA-UHFFFAOYSA-N 456.524 3.069 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl 3361456 PCYWWFUYDCRPLH-UHFFFAOYSA-N 475.954 3.401 0 40 JGAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2 3841388 WUBROFALYISSTQ-GOEBONIOSA-N 473.551 3.109 0 40 JGAB biogenic,in-vitro COC(=O)[C@@H](C/C(=C/NC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 3846690 AACGMMSOMRBWNU-MUGAAPJKSA-N 471.513 3.050 0 40 JGAB CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 5221263 ITMVQFCNNQIROP-OAQYLSRUSA-N 484.549 3.263 0 40 JGAB COc1ccc(S(=O)(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 6202917 AJGRBPIUXKLETN-STZFKDTASA-N 464.524 3.233 0 40 JGAB Cn1ccnc1SCc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(F)c(F)c1F 8725424 CWGYDXRQNJGJOB-UHFFFAOYSA-N 459.453 3.478 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCC[C@H]2CCCC[C@@H]21 8922975 RPGHYIMZWUBTKY-APWZRJJASA-N 479.624 3.122 0 40 JGAB C[C@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 9207093 VMBTZFYGUNCTLP-RDJZCZTQSA-N 456.593 3.500 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2cccc(Cl)c2)cc1 9215816 YNFFYQMGFCJRBS-JOCHJYFZSA-N 451.910 3.487 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1 9257691 VSEWDALZJAHOFR-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB O=C(NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(-c2ccccc2)cc1 9337467 PBQUYXMITDRAAH-UHFFFAOYSA-N 495.576 3.146 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Cl 9356094 MKLAAAWLUWLUJJ-UHFFFAOYSA-N 475.920 3.474 0 40 JGAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(CC(C)C)c1C 9464856 LTRTYOQGGWVCHP-GOSISDBHSA-N 480.656 3.296 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1C[C@@H]1CCCO1)c1ccccc1 9512705 TYNZVCHNDKRGLX-AEFFLSMTSA-N 466.567 3.074 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c1 9518234 JISINYOFNLOJPV-UHFFFAOYSA-N 492.355 3.308 0 40 JGAB Cc1c(Cl)cccc1N1CCCn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C 9519200 VQAMRBCPIHYHAZ-UHFFFAOYSA-N 493.951 3.144 0 40 JGAB COc1ccc([C@H](NC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)c2ccccc2)cc1 9578932 CWBQXHBOVFPHSJ-RUZDIDTESA-N 466.559 3.472 0 40 JGAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9663788 LFJPSJMWBBFEBU-UHFFFAOYSA-N 461.540 3.146 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)c(C)cc3s2)cc1 9708054 GYVNCVNQWHYVGS-UHFFFAOYSA-N 477.608 3.449 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2C)CC3)c(C)c1 9708508 BSTSDAVYDQNFLZ-UHFFFAOYSA-N 492.663 3.431 0 40 JGAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9721417 YSLIQQQOULBBMU-UHFFFAOYSA-N 479.606 3.462 0 40 JGAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(C)CC2)c2cc(Cl)ccc23)cc1C 9830008 LGKXHTZADSEUCY-UHFFFAOYSA-N 470.986 3.132 0 40 JGAB O=C(NCCCn1ccc2ccccc21)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9882538 QLACVJOCMTUVFC-UHFFFAOYSA-N 450.564 3.009 0 40 JGAB Cc1c(C)n2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1 10233697 HESDQNFBHQYRFD-QGZVFWFLSA-N 473.508 3.398 0 40 JGAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2sccc2S(N)(=O)=O)cs1 10935754 SRBKVCUZEGNHFX-UHFFFAOYSA-N 451.551 3.202 0 40 JGAB 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CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)N(C)Cc3ccsc3)C2=O)cc1OCCC 19352659 PPUXABKFAXSUKA-UHFFFAOYSA-N 473.551 3.280 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 19818355 FWNBKOCPKOOYCT-YADHBBJMSA-N 497.548 3.214 0 40 JGAB C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1 20458830 HVGNIRQZNKFHCW-OALUTQOASA-N 470.079 3.366 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)no1 22196154 WTQFZURQVIUWPO-GFCCVEGCSA-N 465.434 3.246 0 40 JGAB O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23540858 LPIAVLOWZUNHLW-OAQYLSRUSA-N 462.527 3.432 0 40 JGAB COc1ccc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccc(SC)cc3)C2)c2nccn2C)cc1 25502376 WEVOOLJSGHAOSM-VGSWGCGISA-N 450.564 3.409 0 40 JGAB CSc1ncc(Br)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1 27742706 JCBBWWUEIJPAHL-UHFFFAOYSA-N 459.372 3.227 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]12 28295033 TZMMGIJYLMFQJV-CPQKYZKSSA-N 484.599 3.083 0 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COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3Cc4ccccc4C3)n2)cc1 225930992 MGTVIIAIWVBTPG-UHFFFAOYSA-N 476.606 3.329 0 40 JGAB CN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1ccc(Br)cc1 226020728 PEUOUFPKTVJDFI-UHFFFAOYSA-N 488.201 3.421 0 40 JGAB Cc1nn(C)cc1CCC(=O)N1CCC[C@@H]2[C@H]1C/C=C/Cc1ccccc1OCC(=O)N2C 257298229 RKSWOIFBHYRJSV-UOKXHJNXSA-N 450.583 3.061 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 260764161 KAIQVGCODUVECY-CYBMUJFWSA-N 460.474 3.194 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)c1ccccc1 408652711 GYHWFCOGCRYEAL-GBXCKJPGSA-N 499.567 3.119 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408667822 TUXISFLXEVRNKQ-MIXHGWOXSA-N 472.541 3.204 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3)C(=O)[C@@H]2C1 408679827 HEBUQPWKMPMOPB-XZOQPEGZSA-N 473.529 3.257 0 40 JGAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)s1 408691446 ZXNMPHYOYDTFDS-UHFFFAOYSA-N 455.334 3.208 0 40 JGAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409032363 IUGPZXQRGHIJDL-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409060583 VAJXHNRZSFOUDJ-MAANWLFQSA-O 494.955 3.382 0 40 JGAB CCOc1c(I)cc(/C=C2\SC(=O)N(CCOC)C2=O)cc1OC 409123874 FIQAHXJRBQYBGD-LCYFTJDESA-N 463.293 3.381 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OCC(=O)OC 409193981 JOGPASTZZIYDIK-YVLHZVERSA-N 489.322 3.493 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(C)cc2)n1C 409348493 PMFTVYXHCNDQFU-OAHLLOKOSA-N 467.551 3.132 0 40 JGAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 409351485 UWCUSDVWJMCQFE-CQSZACIVSA-N 453.524 3.044 0 40 JGAB Cc1cccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1C 409389759 IVVNUIUGPGZWCW-UHFFFAOYSA-N 450.568 3.221 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCn1cc(C)cn1 585281767 RCXMGIJWEFYAMB-SVBPBHIXSA-N 499.583 3.103 0 40 JGAB COc1cccc(CC(=O)N2CCc3ccc(N[C@@H]4CC(=O)N(c5cccc(O)c5)C4=O)cc32)c1 596254242 VPSKHLDILXFYIF-HSZRJFAPSA-N 471.513 3.277 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccccc1OC 680806 MWKWNBVNGNDCMR-HVQRGMKJSA-N 495.601 3.246 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1cccs1 3247482 KDAUBNAVEDXWLT-UHFFFAOYSA-N 456.973 3.049 0 40 JGAB C[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3415817 HULYRHCVUMDXIV-CQSZACIVSA-N 463.606 3.437 0 40 JGAB COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)Nc4ccc(-c5ccccc5F)cc4C(=O)N3C2)cc1 8297807 UEKLJUUSJLRNLI-SBUREZEXSA-N 459.477 3.467 0 40 JGAB biogenic,in-vitro COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC 8686506 BTJSKXZWCMEXJR-UHFFFAOYSA-N 497.529 3.200 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1 8755298 ORMSFFHBDDUWDU-HNNXBMFYSA-N 453.630 3.455 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCn3nnc4ccccc4c3=O)nc2c1 8825855 NDPXDRCUTPPKJP-UHFFFAOYSA-N 499.552 3.281 0 40 JGAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 8965576 FWIONXCMPCHKAM-IDISGSTGSA-N 469.497 3.383 0 40 JGAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)ccc2=O)cc1 9205839 TZUWPSKFAUUCNV-LJQANCHMSA-N 466.563 3.438 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc21 9263621 VWUZXRSWBSUTND-UHFFFAOYSA-N 451.552 3.169 0 40 JGAB CSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H]1CCCc2ccccc21 9341836 WSWQDKFWYCMBQA-ICSRJNTNSA-N 452.580 3.470 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9365062 IIWKQSHNQGFZJP-CYBMUJFWSA-N 487.632 3.050 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(OC)ccc21 9393422 QLEZVKXUYDGTLO-JZLCZTKTSA-N 489.619 3.270 0 40 JGAB O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9514817 SGARDRWUHJPJIB-OAQYLSRUSA-N 480.498 3.499 0 40 JGAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N(C)Cc1ccccc1 9530767 OXTIVIUMUYUAPP-JSOIOWGOSA-N 489.613 3.074 0 40 JGAB COc1ccc(C2=NN(C(=O)COC(=O)CNC(=O)c3ccc(C)cc3)[C@H](c3ccco3)C2)cc1 9546018 HORMKRPBFYJKTK-QFIPXVFZSA-N 475.501 3.248 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 9601679 BHGBANCUKXGVFP-NRFANRHFSA-N 479.602 3.454 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@H]1COc2ccccc2O1 9632840 SOIXFORRZWQQKF-SFHVURJKSA-N 480.542 3.016 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3ccco3)N3CCCC3)CC2)cc1 9669920 NCVUXRVXPKDSTH-QFIPXVFZSA-N 488.654 3.430 0 40 JGAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)n(C)c1=O 9715988 OUQAFGNJNYCEKP-UHFFFAOYSA-N 478.578 3.244 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9864954 CSRDXVQFYPIUJB-UHFFFAOYSA-N 458.971 3.298 0 40 JGAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 9970489 ZDPYMJNWJWJTAF-HHELISEZSA-N 459.583 3.190 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cc(C(F)(F)F)ccc1Cl 9972005 AIIACPZEZOSAFS-UHFFFAOYSA-N 464.849 3.170 0 40 JGAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccccc2)c1 10130998 NLLJLCKVCYLGGV-DHIUTWEWSA-N 475.497 3.455 0 40 JGAB C[C@H]1Cc2cc(C(=O)Nc3ccc(I)cc3)ccc2N1S(C)(=O)=O 10324146 YZDDHMANYHACJB-NSHDSACASA-N 456.305 3.254 0 40 JGAB CCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 12526063 TTXWNLZTVNZJSN-UHFFFAOYSA-N 480.546 3.328 0 40 JGAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3ccccc3F)N12 12602987 MGXYTULNMXEFNW-FHTWRSQISA-N 478.568 3.377 0 40 JGAB biogenic,in-vitro CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)C 12639305 JLFYCABBGVUMRD-MHLWUJJFSA-N 456.583 3.468 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 12684402 OYUNVDZKSVJOFU-UHFFFAOYSA-N 486.355 3.338 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 13039799 QFVNNPVHGJTWQG-HUUCEWRRSA-N 452.554 3.137 0 40 JGAB O=C(CCc1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 13083494 APHGIJCLSMQRRZ-LJQANCHMSA-N 460.513 3.453 0 40 JGAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1 13501337 ZTOACWIMKKCLAU-UHFFFAOYSA-N 466.538 3.007 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504933 BOLUNIBFPRZNPT-DEOSSOPVSA-N 472.549 3.179 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1 14168198 QTAOMSAOKGRRPF-UHFFFAOYSA-N 489.557 3.208 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)ccc1OC 14400840 IRBFLRDLCZLPPI-OAQYLSRUSA-N 474.558 3.118 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)c1 15441523 RDZXRVJXSXPXRH-UHFFFAOYSA-N 451.460 3.043 0 40 JGAB CCC[C@]1(c2ccccc2)NC(=O)N(Cc2nc(CC(=O)Nc3ccccc3OC)no2)C1=O 16619144 SZTFFWHKQWLERU-XMMPIXPASA-N 463.494 3.007 0 40 JGAB CCn1cc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838982 BWCGHGVITCPOQV-UHFFFAOYSA-N 469.545 3.065 0 40 JGAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(Cl)cc2)cc1 16955071 JERWEMYTCDHISW-UHFFFAOYSA-N 455.927 3.189 0 40 JGAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(Cc3ccccc3)CC2)cc1 19820974 NSTXCZIEHCQFGE-ZEQRLZLVSA-N 461.649 3.143 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 19856435 YBPPKSJCXDHFFG-UHFFFAOYSA-N 482.400 3.384 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1C 20009255 WBZWJCXNDGJXOE-JOCHJYFZSA-N 498.601 3.227 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCN(C)CC4)cc3c2)cc1C 20448063 OWJFDMWRMPWROL-UHFFFAOYSA-N 473.620 3.431 0 40 JGAB O=C(O)COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 20479455 LJPHILJUFXPTNI-XPWALMASSA-N 462.433 3.340 0 40 JGAB Cc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nnc3n(C)c(=O)c4ccccc4n23)c(C)c1 22764390 CWQCDQJCVWNNQM-AWEZNQCLSA-N 450.524 3.027 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc(F)cc1 25426908 PLOLMWQDTSXLJP-GOSISDBHSA-N 452.935 3.190 0 40 JGAB Cc1cc(N2CCN(CC(=O)N(C)Cc3ccc(Br)cc3)CC2)nc(C(C)C)n1 29632139 WQNQIRMNWHSUCN-UHFFFAOYSA-N 460.420 3.452 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCc1c(C)nc(SC)nc1C 30061721 QYJJIGPBVHWGRA-UHFFFAOYSA-N 462.641 3.368 0 40 JGAB C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 31532162 BTIYJAIZVSHIJL-ZDUSSCGKSA-N 460.358 3.466 0 40 JGAB CN(C)C(=O)[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c2ccccc2O1 32810485 FBNGRQVLMVJZEM-XMMPIXPASA-N 483.524 3.021 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1nc2ccccc2[nH]1 32819150 KNIRAEFJRDUIQD-UKRRQHHQSA-N 462.959 3.165 0 40 JGAB COc1ccc(CCNC(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1OC 32862768 RFMIUGZMAJZJCK-UHFFFAOYSA-N 455.599 3.317 0 40 JGAB COCCN1C(=O)c2ccccc2N[C@H]1c1ccc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1 32900913 ZRUMPZSOIMMIMT-JOCHJYFZSA-N 455.536 3.410 0 40 JGAB COc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)cc1 33087697 VKCNHCHCDDJHGI-UHFFFAOYSA-N 487.603 3.304 0 40 JGAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(OC)cc4OC)c3)n2)cc1 33293143 UXOOTZJNSDCNQS-UHFFFAOYSA-N 462.462 3.230 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2ccc(C)cc2[nH]c1=O 35313568 WLSHRSYVLSNMMQ-HSZRJFAPSA-N 467.591 3.322 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(C4CCCCC4)CC3)nnc12 35528580 VHAOMKRWGDDMFC-UHFFFAOYSA-N 470.643 3.171 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1nnc(SCc2cccs2)s1 49580886 FOKZHQQMYNRBOX-HXUWFJFHSA-N 487.588 3.060 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2CCCc1ccccc1 56952836 BZAMZOFITNLQQU-UHFFFAOYSA-N 493.011 3.032 0 40 JGAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3cc(C)ccc3C)CC2)=C1C(=O)OC 57415736 UYZSLYMBJRFWGA-VWLOTQADSA-N 478.593 3.305 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3cccc(N4NC(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2)c1C 70004289 AWWGGHMJATZTRM-GOTSBHOMSA-N 458.562 3.226 0 40 JGAB COc1cc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 96336051 HNCJITGISJTBAC-REWPJTCUSA-N 481.457 3.234 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)[C@@H]1COc2ccccc2O1 96594308 QHMSQIIHQDNWTQ-SZLZGVTBSA-N 476.457 3.281 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 100398928 WPAHAKNBAWAPON-JXLUEJIVSA-N 474.513 3.355 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(Cl)c3C)C(=O)[C@H]24)no1 100431569 RTYQQKXUIGVFPC-HXGGIGCQSA-N 498.967 3.153 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N[C@@H](C)c3ccccc3)CC2)cc1 101463895 PZBYXDILHXZJGB-JAXLGGSGSA-N 471.623 3.073 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc2C)c1 103058785 POWQSOHADLUEKY-NHCUHLMSSA-N 481.574 3.384 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 104801625 NNNLVWTXTIBKMJ-VNYTWHDVSA-N 463.644 3.108 0 40 JGAB CC(C)N1CCN(CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn12 107189603 DUDBMAHHYHDWQR-QFIPXVFZSA-N 450.562 3.276 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2ccc(F)cc2)CC1 216273068 WZXWTKWQRWRXIG-QFIPXVFZSA-N 473.614 3.149 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223120690 GLMHWFKORAZQNZ-LJQANCHMSA-N 477.602 3.234 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1Cl 224047586 XULGLPJYFKRCHW-JTQLQIEISA-N 465.022 3.494 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)c(F)c1 224823653 KSBSPCMZXWMJBP-UHFFFAOYSA-N 451.539 3.033 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225270846 VDJFMKQONDAMTR-OAQYLSRUSA-N 499.555 3.204 0 40 JGAB Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@@]4(C3)CN(c3ccc(F)cc3)C(=O)O4)c2)n1 257268252 MKVRUKACWMYFLQ-RUZDIDTESA-N 464.497 3.496 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 260959651 GZAPMXQWCAHSRL-LJQANCHMSA-N 489.613 3.231 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408650859 BTZIGZCTSRGMAB-VRAFFPSXSA-N 474.513 3.189 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408657939 QFAPUEQTKZXGCV-LJQANCHMSA-N 452.507 3.349 0 40 JGAB O=C(NC1CCCCC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)Cc2cccc(F)c2)C1 585107310 SRCWWCYYNQSTDI-VWLOTQADSA-N 453.562 3.277 0 40 JGAB Cc1ccc(=O)n(CCCOc2ccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)cc2)c1 585281608 MUSPFFKXZMPUPC-XCZPVHLTSA-N 496.579 3.142 0 40 JGAB Cc1ccc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)cc1N1CCCC1 643564127 MGVCMNVIGSLTDD-VXKWHMMOSA-N 498.668 3.028 0 40 JGAB CN(CCO)C(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643584192 XCERRLBNUHHYEA-UHFFFAOYSA-N 453.583 3.217 0 40 JGAB O=C(Nn1c(SCC2CC2)nc2ccsc2c1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889041398 BFRHSBBFYCKRHW-MRXNPFEDSA-N 454.577 3.079 0 40 JGAB Cc1c(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cnn1C 659191 QBIGMORWCMRYED-RDTXWAMCSA-N 462.432 3.244 0 40 JGAB Cc1c(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 2726055 NQZYSVXZLMKBDC-GOSISDBHSA-N 491.621 3.419 0 40 JGAB CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2ccccc12 3231967 DRLRXWFWWJISGW-UHFFFAOYSA-N 482.558 3.071 0 40 JGAB COc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1 3275272 DVZUMNBHTDBCNS-UHFFFAOYSA-N 468.428 3.355 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21 3307435 ZMDUIBCIXMCVFU-IBGZPJMESA-N 497.038 3.263 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cnccn1 3364739 RUTJNKUOPSAMAN-UHFFFAOYSA-N 466.308 3.090 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N[C@H]1CCCc2ccccc21 3372779 NZODTPPUMHDHNR-QFIPXVFZSA-N 458.470 3.426 0 40 JGAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1 6551104 GHJHCCPUVYKHDA-QFIPXVFZSA-N 496.029 3.324 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 8824423 WZVIOZMRVWNERS-NXTQRVMMSA-N 461.580 3.038 0 40 JGAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccccc2F)cc1 9075847 HSYPPANHHJQONX-IBGZPJMESA-N 472.542 3.106 0 40 JGAB COc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1 9125170 WDCLYKGVAODVJR-ZRDIBKRKSA-N 489.569 3.119 0 40 JGAB O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9218327 YHMQFZUOAJHFAT-UHFFFAOYSA-N 464.348 3.116 0 40 JGAB COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1 9519694 ZUYIRRVWYMIWFB-UHFFFAOYSA-N 469.563 3.075 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCCc1nc2ccccc2s1 9586764 JKCXOWFLWNWRBB-QFIPXVFZSA-N 489.619 3.119 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1 9730188 WADKATVZNIMCCI-UHFFFAOYSA-N 466.563 3.331 0 40 JGAB CCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 9780974 HDCGXWWUQYGVMZ-UHFFFAOYSA-N 485.657 3.274 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)C56CC7CC(CC(C7)C5)C6)CC4)ncnc32)cc1 9850078 CPYZDUPLDADFSA-UHFFFAOYSA-N 473.581 3.084 0 40 JGAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N[C@H](CC)CO)c3)nn12 9942647 WCLFGTCHMHMBHP-QGZVFWFLSA-N 453.568 3.255 0 40 JGAB COc1cc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(C)CC3)c2cc1OC 9969412 MOPZKFYASGXZDT-UHFFFAOYSA-N 461.971 3.490 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1 10281057 RMFWFYCAJHWLEE-UHFFFAOYSA-N 485.650 3.398 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(NCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 11047512 KVFDWXHGQQWUAO-UHFFFAOYSA-N 458.584 3.050 0 40 JGAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1)C2=O 12521593 GTASHCFGRPGAOT-UPCLLVRISA-N 476.021 3.167 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)Cc3ccccc3)cc2)cc1C 12541585 XXRAAVUIZSUZIZ-UHFFFAOYSA-N 451.548 3.402 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1cccc(F)c1 12550916 JVXMSSBBRPYJQP-NRFANRHFSA-N 474.533 3.005 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 12709895 OZCJEFBIQTWOQT-RUQXJDCSSA-N 491.560 3.133 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 12754546 LNPYAJLCSJMVBZ-UHFFFAOYSA-N 472.542 3.401 0 40 JGAB CC(C)Cc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)no1 12793386 XPXQUESBZKHMED-UHFFFAOYSA-N 477.812 3.191 0 40 JGAB COc1ccccc1-c1nn(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=S)n1C 12913915 YAYADBRLIAIXDV-SFHVURJKSA-N 458.609 3.273 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024585 ULXJDEPEWPLSCT-SQJMNOBHSA-N 493.608 3.494 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 13109638 QWAHAWXQDWNZBQ-XMMPIXPASA-N 471.557 3.101 0 40 JGAB O=C(NCCN1CCOCC1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 13123669 WUAHOXOMWSAMFA-CABCVRRESA-N 457.884 3.259 0 40 JGAB C[C@H](NC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2ccccc2c1 13235260 WQIFXZGVQHGDPP-HJPURHCSSA-N 458.518 3.493 0 40 JGAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507386 NBWYBUMSTUUMIR-RUZDIDTESA-N 488.544 3.440 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13682088 IQTPXCWSCLHMOV-OAHLLOKOSA-N 470.378 3.273 0 40 JGAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C(=O)[C@H]2C)cc1 14117820 MPXHYHSPWPPXRE-LJQANCHMSA-N 498.605 3.356 0 40 JGAB COc1ccc(-c2csc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1F 14632903 XVFRXVJVEFTEJQ-UHFFFAOYSA-N 495.529 3.370 0 40 JGAB CN(C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)[C@H]1CCS(=O)(=O)C1 14877340 ASCZHXLEXAQOOM-AWEZNQCLSA-N 477.391 3.053 0 40 JGAB CCN(CC)C(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 15329633 WMBYFZRHWKTSFV-UHFFFAOYSA-N 460.600 3.250 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1 16682402 ROYMRAVJTHZLMO-VOMPUTFMSA-N 499.386 3.266 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccn(OCc4cccc(Cl)c4)c3=O)sc2c1 16975269 WWYJKEOBSGIHRP-UHFFFAOYSA-N 489.962 3.396 0 40 JGAB Nc1nc(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)nc2ccccc12 18268749 LSOWYGMWINUOHC-UHFFFAOYSA-N 460.515 3.320 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20013638 QUDLFQUJLDJJER-CQSZACIVSA-N 455.374 3.346 0 40 JGAB CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20105178 FINJOLREGCRAOM-QFIPXVFZSA-N 453.624 3.138 0 40 JGAB O=c1c2sc3nc(N4CCOCC4)c4c(c3c2nnn1Cc1ccccc1Cl)CCC4 20676595 UWYBUSRTDDJXTB-UHFFFAOYSA-N 453.955 3.428 0 40 JGAB O=S(=O)(c1cccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1)N1CCOCC1 22241471 IKQMXJJLDFZVSR-JOCHJYFZSA-N 458.580 3.206 0 40 JGAB CN1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 22829953 IARABFNLTPYVJD-VWLOTQADSA-N 487.069 3.482 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1 23882124 CPJAWFWSMMOEID-UHFFFAOYSA-N 476.577 3.287 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23955861 UQGXFBCJRXPQNE-UHFFFAOYSA-N 470.620 3.039 0 40 JGAB COc1ccc2nc(NC(=O)CCNS(=O)(=O)c3cccc(Br)c3)sc2c1 25053358 ZGZFPXCEMLFQQG-UHFFFAOYSA-N 470.370 3.375 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 32797325 JYITUAHBWXKDFU-INIZCTEOSA-N 466.504 3.335 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(Oc2ccccc2)cc1 35300754 KIUXCXHILSWNOH-UHFFFAOYSA-N 457.577 3.485 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 35326011 MYPWWMXIUFJSKB-UHFFFAOYSA-N 472.033 3.362 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1)NC1CC1 35326418 IRSPVGUESCIKNM-UHFFFAOYSA-N 463.969 3.229 0 40 JGAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1cc2ccccc2o1 35362549 LBOYPLROYJAMKT-KZIRBZLESA-N 453.564 3.228 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 58161465 ZRQFYYFGUAHAGQ-HNUKHCCRSA-N 486.682 3.192 0 40 JGAB NC(=O)c1ccn(-c2ccc(NC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)n1 58313199 JANZAINKGKSLCM-QHCPKHFHSA-N 453.502 3.471 0 40 JGAB CCCn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337829 VOKYBSRNNHBVAL-UHFFFAOYSA-N 494.061 3.474 0 40 JGAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12 84562497 MXJAPAXVGOZNDT-UHFFFAOYSA-N 467.485 3.005 0 40 JGAB CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)c3cccc(F)c3)O2)no1 96268983 NCABBOLEPWUFOG-ZKMPZPQNSA-N 467.541 3.327 0 40 JGAB biogenic,in-vitro Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)c3CO2)cc1 97943613 AMOQELXPHLYTAC-NRFANRHFSA-N 465.941 3.110 0 40 JGAB CCCc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O 100134627 HTNYBWOOLHZZTE-KRWDZBQOSA-N 472.505 3.412 0 40 JGAB CCOCCCNC(=S)N1[C@H]2CC[C@H]1CC(NC(=O)Nc1ccc(C(=O)OCC)cc1)C2 100433889 PUIMSKCRVKNSSF-PMACEKPBSA-N 462.616 3.281 0 40 JGAB O=c1c(CN2CCCCCC2)coc(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 101374450 HLAGRVUVIFTWIS-UHFFFAOYSA-N 466.504 3.457 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)CCN1C(=O)[C@H]3CC=CC[C@H]3C1=O)oc1ccccc12 102128759 GSWGSPLGQOFNPX-CALCHBBNSA-N 476.485 3.418 0 40 JGAB CCOC(=O)C1=C(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)NC(=O)N[C@@H]1c1ccc(Cl)cc1 103299926 JXHXAMJNVQMMGG-AMRANUCDSA-N 488.968 3.386 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222416539 LGGYKRRKRDLAJK-LJQANCHMSA-N 467.591 3.078 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222607895 IXXUCZOJODNPDE-XBYSBRQOSA-N 467.610 3.092 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2cc(Br)ccc21 222638254 DGTFTYNXGWCZTM-UHFFFAOYSA-N 465.369 3.202 0 40 JGAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c2ccccc2O1 222797790 BTZQWJJQWHNKSF-HSZRJFAPSA-N 496.541 3.142 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223794449 FFKSQEBRXNUQLH-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1C 223946691 MJRIMYLAXNNDSL-QFIPXVFZSA-N 460.596 3.323 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2 224163352 JGCSJIAEVQGWHY-UHFFFAOYSA-N 476.595 3.107 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(F)c(Cl)c1 224605798 JICYGHXYZAOGDF-UHFFFAOYSA-N 453.967 3.157 0 40 JGAB CCOc1ccccc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224653931 QVVONOLZONMSOX-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1N1C(=O)CCC1=O 225145902 DVOZBHSJGUHHRH-QGZVFWFLSA-N 458.536 3.238 0 40 JGAB Cc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)cc1 225180638 SRRMNTHCCPNSNG-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225406467 AWZPYCCVRUDSPY-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230412 QYBQUGOQBRFCTC-OJXRJRMYSA-N 456.498 3.301 0 40 JGAB CCN(Cc1ccnc(N2CCOCC2)n1)[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 257226952 FMYLYGNVZJBLGL-VWLOTQADSA-N 465.642 3.349 0 40 JGAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)[C@H]3COCCN3C3CCOCC3)CC2)c1 257344932 ZZHGVGMNOLMCAY-HSZRJFAPSA-N 466.582 3.163 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260905823 PIDNELKMFAOSGZ-GOSISDBHSA-N 495.592 3.229 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1C 408628570 YWSGIZDDKDZVQW-ICSRJNTNSA-N 473.595 3.005 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408664613 RQEZKQRRXZQWDD-UHFFFAOYSA-N 469.494 3.111 0 40 JGAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 409148382 YKLUNCLHAXKRNG-HNNXBMFYSA-N 474.355 3.176 0 40 JGAB CCc1cc(C(=O)N2CCC3(CCCCNC(=O)c4ccc(C)cc4OCCCNC3=O)CC2)on1 2037883917 HRAOUWHCZCWKRD-UHFFFAOYSA-N 496.608 3.267 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C(=O)OC)cc2)cc1 923747 HPHUVFUTQFQCOM-UHFFFAOYSA-N 488.562 3.222 0 40 JGAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1Cl 2653571 BBSNWMYKDPRNDV-UHFFFAOYSA-N 471.240 3.455 0 40 JGAB COc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc(Br)c1O 3352150 NFOQTZXOIUZBMI-UHFFFAOYSA-N 463.284 3.084 0 40 JGAB O=C(COc1ccc(Br)cc1F)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3408348 ZOANUZDGEOIHHY-MRXNPFEDSA-N 456.333 3.183 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CCC(C)CC3)CC2)c(C)c1 3419394 JVFLJYGLUCDGIQ-HXUWFJFHSA-N 464.628 3.203 0 40 JGAB CCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 3446780 ZZSCYNPMJFWZPY-UHFFFAOYSA-N 464.469 3.071 0 40 JGAB CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 3459278 JRWBPXTXFMBXIC-UHFFFAOYSA-N 456.351 3.099 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)Nc3ccc(I)cc3C)nc2n1 3467367 VCTMDFAJKUMOTN-UHFFFAOYSA-N 453.309 3.385 0 40 JGAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc1 5434055 IDQYLJKHMITNGF-DXBBTUNJSA-N 466.469 3.487 0 40 JGAB biogenic,in-vitro COc1ccc(Cc2nnc(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)n2N)cc1 9056268 ZKCKGUBDZMGTHX-MRXNPFEDSA-N 451.596 3.440 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(Cc2ccccc2Cl)CC1 9062615 QYEYIFGOXRXHOY-UHFFFAOYSA-N 462.015 3.392 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1 9127514 MOWLVSSDRWKLQJ-UHFFFAOYSA-N 494.602 3.215 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc(N2CCCCC2)cc1 9129420 LZTYIMVUXDEONT-UHFFFAOYSA-N 452.479 3.469 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cnc4ccccc4c3)C2)cc1 9305428 KCEXLNRQBWNMPU-SFHVURJKSA-N 452.536 3.233 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9454541 DWODQWMLEFHHNW-FQEVSTJZSA-N 472.636 3.327 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1 9467941 ZYXYZYGTAAOIQE-UHFFFAOYSA-N 474.623 3.479 0 40 JGAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2cc(F)ccc2C)CC1 9491827 ZJLNVNQHEFVAST-UHFFFAOYSA-N 498.584 3.396 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)cc1OC 9573718 JUWWHCAOMBZUMK-UHFFFAOYSA-N 466.563 3.304 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1 9587261 NSASLNAXVYUARW-UHFFFAOYSA-N 476.526 3.089 0 40 JGAB CCCCn1c(N)c(N(C(=O)COc2ccc3ccccc3c2)C2CCCC2)c(=O)[nH]c1=O 9729732 KHFCSLBPMPQMMW-UHFFFAOYSA-N 450.539 3.427 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 9799057 RHYBZGKTTIDKGV-HOYKHHGWSA-N 494.573 3.355 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1-c1ccccc1 9858552 PVPPBEQZIKQBQH-UHFFFAOYSA-N 470.620 3.358 0 40 JGAB COc1ccc(NC(=O)c2c(F)c(F)c3c(c2F)N(C[C@@H]2CCCO2)CCS3(=O)=O)cc1 12324243 DPIJDGXSVANTEY-AWEZNQCLSA-N 470.469 3.138 0 40 JGAB Cc1cc(NC(=O)[C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)ccc1Br 12414578 KHSURIXLLNUJLP-CQSZACIVSA-N 464.263 3.445 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 12429007 MPPLQFJAFCXXLA-FQEVSTJZSA-N 461.971 3.368 0 40 JGAB CCOC(=O)C1=C(CN(CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@@H]1c1ccccc1 12761256 MKDFADSTSZKLQF-WZONZLPQSA-N 451.523 3.020 0 40 JGAB O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12802113 QLQHBKWVPCRXRZ-UHFFFAOYSA-N 473.776 3.014 0 40 JGAB CNC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccc(Cl)cc1 13001941 WXLJVZAWVIQIKY-UHFFFAOYSA-N 477.908 3.412 0 40 JGAB CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O 13141263 LHXGLNFTCGJSJN-UHFFFAOYSA-N 454.552 3.404 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13150874 UNOHMWZYHKPPND-XMMPIXPASA-N 470.570 3.285 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)ccc2C)cc1 13301466 UBJQXPLXNBPXDM-CEXWTWQISA-N 474.579 3.285 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 13856940 ZMIJEKNHYVFGHD-PHJRYONYSA-N 474.513 3.189 0 40 JGAB Cc1nc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C(N)=O)cc4)CC3)c2)cs1 14168011 KDRBKYFSCLNQIB-UHFFFAOYSA-N 484.603 3.257 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1 14908177 XXISOGULSSPZDE-UHFFFAOYSA-N 457.508 3.178 0 40 JGAB CSc1cccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 15019734 YZWOHNAANXQKRA-UHFFFAOYSA-N 477.637 3.234 0 40 JGAB O=C(N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 15391568 OKXSIPHSFRXVIB-GOSISDBHSA-N 461.971 3.050 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1 15811079 ADWZMTFZZRGEBT-LJQANCHMSA-N 467.591 3.423 0 40 JGAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3)nc2O)cc1 16840689 OXUMEXKKQPFZPH-UHFFFAOYSA-N 475.548 3.153 0 40 JGAB COc1cc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C(C(N)=O)=C(C)N3)cc(OC)c1OC 17243408 RBJDGEFYFKTMHR-GOSISDBHSA-N 455.902 3.399 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)NCc1ccc2c(c1)OCO2 18968071 JDYKZVVNMSGLCD-MRXNPFEDSA-N 477.517 3.103 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCc1ccc(Cl)cc1 19077490 DRIXGVIMMRDROB-QGZVFWFLSA-N 452.989 3.007 0 40 JGAB CCOC(=O)c1sc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c(C(=O)OCC)c1C 19988674 KYRLQYKXRKCELZ-UHFFFAOYSA-N 480.926 3.427 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 20456647 PYHFPMPRLGCESK-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 20518490 MJDSHRGHVMEKTK-BGARDKSCSA-N 450.438 3.010 0 40 JGAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N1CCCc2ccccc21 20982480 JPGLJBSLIJEMGR-GOSISDBHSA-N 485.606 3.062 0 40 JGAB CSc1ccccc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250330 OBKKRRLTRQJXPP-UHFFFAOYSA-N 456.973 3.100 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4C(=O)O3)c2)c(=O)n(-c2ccccc2)n1C 23118091 ZAAGJXALGHVBQQ-HSZRJFAPSA-N 496.523 3.457 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccc(Br)cc3)CC2)cc1 23818745 HMVBHXZQCYGYHH-UHFFFAOYSA-N 467.385 3.037 0 40 JGAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(CCOc2ccccc2)CC1 23873092 PTTHMKODNNEAKH-UHFFFAOYSA-N 498.432 3.271 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)cc1 23967968 VVWVWTYQDJUGQC-UHFFFAOYSA-N 495.601 3.258 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 24611176 XDYGCCJMUUJVBH-UHFFFAOYSA-N 459.587 3.025 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 24928317 WBCAUIDVANNIHB-INIZCTEOSA-N 482.631 3.468 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25107019 WDGYEMBXRODVQF-GAJHUEQPSA-N 495.027 3.354 0 40 JGAB COc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25168361 WWAIIDIXWLBTGP-HNNXBMFYSA-N 487.441 3.340 0 40 JGAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32843318 BZZGRJYEYGCRTK-GOSISDBHSA-N 450.514 3.352 0 40 JGAB COc1cc(OC)c(NC(=O)N2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1Cl 33267538 KDQPNKIFBNLWFW-UHFFFAOYSA-N 460.893 3.439 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(c3ncccn3)CC2)cc1OC 35421744 NDANPMQTCDFLDZ-HXUWFJFHSA-N 492.605 3.055 0 40 JGAB C[C@@H](c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 36437906 BLUQPKZDTVGPLD-FQEVSTJZSA-N 451.592 3.366 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Br)c3)CC2)cc1 36614730 OTBRDOGQUXJVIC-UHFFFAOYSA-N 478.412 3.082 0 40 JGAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc(Br)cc3)no2)C(=O)N1c1ccc(F)cc1 38486719 GGPQCHVNGRHCAI-CVEARBPZSA-N 471.246 3.132 0 40 JGAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2cc(Br)ccc21 39556554 ZBDJKYVGUBJEDM-ZLYHGVDXSA-N 475.412 3.492 0 40 JGAB CCn1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 62692215 VBDQLWKSXKAYTR-UHFFFAOYSA-N 494.564 3.311 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1 95483140 DOWWAKFSFWSKBZ-HVETUWLQSA-N 460.486 3.109 0 40 JGAB Cc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)o1 100936187 UQUFAFDHFHMPLT-VKHINYTFSA-N 471.538 3.226 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCCC2)cc1 105534080 VSRSYHQHVVHBOY-OSPHWJPCSA-N 457.596 3.108 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1CCCN1CCOCC1 223198780 ZCTKWZUPVHSJLW-ZEQRLZLVSA-N 462.623 3.021 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223232334 JUJYFXGAHUZXSD-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 223570153 JVOXISMBYXVGEK-UHFFFAOYSA-N 478.596 3.038 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224195779 LIPSVFNQQPSDCS-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224510629 QXWFWBKNPOZADU-IBGZPJMESA-N 494.057 3.193 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224687393 QDKKTTWBYZUOIQ-KRWDZBQOSA-N 493.576 3.207 0 40 JGAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224698342 XRHYVAIUYXHCGD-UHFFFAOYSA-N 454.976 3.480 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224994285 RNYBLJYOCQNDIT-IAGOWNOFSA-N 481.565 3.063 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225081219 MROKTPGXLOORJO-QFIPXVFZSA-N 459.612 3.095 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCC1(c2ccccc2)CCOCC1 225254025 IUGLGURSRYVRNT-QFIPXVFZSA-N 460.596 3.104 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3ccc4cc[nH]c4c3)CCO2)CC1 257206411 BDGVUJYBEGNWHZ-MHZLTWQESA-N 480.584 3.121 0 40 JGAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCC[C@H](Cc4cn5ccnc5cn4)CC3)c2)cn1 257282675 OUTUDKMFOMDMSL-SFHVURJKSA-N 457.538 3.200 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1 408561286 HKYGIAVQZDKHHM-UHFFFAOYSA-N 463.490 3.366 0 40 JGAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCn4ccnc4C)c3)C2)cc1 585275183 ZGOANLAMCAOFST-SANMLTNESA-N 451.567 3.221 0 40 JGAB COc1cc([C@@H](CC(=O)NCC2(N(C)C)CCCCC2)c2oc(C)cc(=O)c2O)ccc1O 604406232 ZMLIVKWAQIQECC-GOSISDBHSA-N 458.555 3.271 0 40 JGAB biogenic Cc1cccn2cc(COc3ccc(C(=O)N[C@H]4CCCc5nc(O)c(C(N)=O)cc54)cc3)nc12 643251449 NJFGKQMSQKLAPY-NRFANRHFSA-N 471.517 3.229 0 40 JGAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N(C)C[C@H](O)CO)ccc21 643575457 JXORVBWZYJFSTB-DEOSSOPVSA-N 461.647 3.277 0 40 JGAB Cc1ccc(-c2cccc(CNC(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)c2)cc1 1674781808 FKOZGYZMRBCATG-UHFFFAOYSA-N 456.546 3.233 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N2CCc3ccccc32)C(C)C)c1 2620843 NQKWJMYMGPFUSN-QFIPXVFZSA-N 457.596 3.061 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3248179 LQCRCZOATJKGIS-UHFFFAOYSA-N 464.543 3.301 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)CC1 3350141 ZYWNXOLJBXXOSF-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)sc2c1CCCC2 3350241 ZBMDHZKWDXFYOX-UHFFFAOYSA-N 466.581 3.135 0 40 JGAB CCOc1ccc(C(=O)N[C@@H](C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C(C)C)cc1 3357463 GIXLNAFCRYLRHN-HXUWFJFHSA-N 451.445 3.012 0 40 JGAB CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)CC1 3515867 OODYUYQJNBECNM-UHFFFAOYSA-N 456.351 3.099 0 40 JGAB CCOC(=O)c1sc(NC(=O)CNc2ccccc2N2CCOCC2)c(C(=O)OCC)c1C 5947955 OYJKNSHLRHFEHH-UHFFFAOYSA-N 475.567 3.297 0 40 JGAB CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1 8444252 GWSQRPHSGXPEOZ-OAQYLSRUSA-N 479.327 3.017 0 40 JGAB COc1ccc2nc(O)c(CN(Cc3ccccc3OC)Cc3nnnn3C[C@H]3CCCO3)cc2c1 8716791 LPJMIKGVKUXFKJ-JOCHJYFZSA-N 490.564 3.326 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)CNc2ccccc2C(=O)NCCc2ccccc2)cc1 8726395 BVGQCVYDGGCACP-UHFFFAOYSA-N 458.562 3.477 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 8899842 KCEBVDYAKXIWQK-MRXNPFEDSA-N 452.521 3.492 0 40 JGAB CC(C)Cn1nc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c2ccccc2c1=O 8966064 RJKOOEKZUSAGFL-QHCPKHFHSA-N 474.561 3.473 0 40 JGAB C[C@@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N[C@@H]3CCCc4ccccc43)c2)CCS(=O)(=O)C1 9125776 AYJGAOGBAONQMS-DENIHFKCSA-N 497.038 3.003 0 40 JGAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)c1 9344930 PTYVYVURWYMOCJ-SFHVURJKSA-N 452.370 3.352 0 40 JGAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCN4c3ccc(Br)cc3)n(C)c2=O)c1 9406706 WQAXFOOWZSKISM-UHFFFAOYSA-N 480.366 3.476 0 40 JGAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 9633287 ZQUWDSDZIVDMFE-UHFFFAOYSA-N 492.509 3.370 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1 9671691 HNMPYUJRWNGGOF-UHFFFAOYSA-N 482.562 3.032 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)NC(=O)N[C@@H]1C 9703980 NDDRDDCILPSFCU-CYBMUJFWSA-N 468.510 3.135 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN2CCC[C@H]2c2cccs2)C2CCCC2)c(=O)[nH]c1=O 9713180 BBEGQHXLOMWRLC-KRWDZBQOSA-N 459.616 3.093 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1C 9761604 FQGDVCAOBIJZHF-UHFFFAOYSA-N 456.520 3.411 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21 9847172 WSMQLUAQZNPXFD-UHFFFAOYSA-N 451.498 3.140 0 40 JGAB O=C(COc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9915951 GBDAJXGNCSVALM-UHFFFAOYSA-N 465.305 3.184 0 40 JGAB O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc2c(c1)OCO2 9947377 BKKGNNUNHKRGLO-UHFFFAOYSA-N 499.552 3.230 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1 9950824 MVEYXBLAYOFARL-UHFFFAOYSA-N 460.559 3.482 0 40 JGAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 10218802 QPKJSGQNMSYKFF-UHFFFAOYSA-N 477.583 3.347 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)C[C@H](C)O1 10670100 FGKVAUWHCOGDJX-GJZGRUSLSA-N 483.384 3.265 0 40 JGAB COCCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCCC3 11019160 CQVQSCXUSXFALA-GDBMZVCRSA-N 492.667 3.480 0 40 JGAB COc1ccc(Nc2nnc(-c3ccc(NC(=O)C(=O)NCCCn4ccnc4)cc3)s2)cc1 11795854 KZJCBEGLPMJPTK-UHFFFAOYSA-N 477.550 3.299 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 12311277 WDQORJWTZRYPKB-UHFFFAOYSA-N 459.977 3.189 0 40 JGAB CCc1nc2sc([C@H](c3ccc(C(F)(F)F)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341944 LBEKOLNHQSUTRY-INIZCTEOSA-N 453.490 3.331 0 40 JGAB COCCCn1cnc2sc3c(c2c1=O)CC[C@H](N1CCN(c2ccccc2F)CC1)C3 12512980 ZWNJNRLBDUDDQB-KRWDZBQOSA-N 456.587 3.313 0 40 JGAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Br)cc1 12526406 YEJCRURUEYWSOM-UHFFFAOYSA-N 459.387 3.425 0 40 JGAB COCCn1c(C)cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)c1C 12534442 CRNBSZQSQAGFPM-UHFFFAOYSA-N 469.611 3.452 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 12556360 SFZLHAMLCVRJLB-QFIPXVFZSA-N 451.523 3.082 0 40 JGAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 12714626 KIEZVYQJTDBCJU-FQEVSTJZSA-N 497.577 3.181 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 12803788 SYRNTUSMKHNSFS-UHFFFAOYSA-N 482.484 3.271 0 40 JGAB CCOc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCCOc1ccccc1 13164473 QQOFOLUWLMBWMK-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 13949705 LKIDPQAPNWWVCR-UHFFFAOYSA-N 487.441 3.268 0 40 JGAB Cc1ccccc1OCc1n[nH]c(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)n1 14196762 RYASSSORFSLLBA-KRWDZBQOSA-N 474.608 3.445 0 40 JGAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(F)c2)cc1 17315287 AZKIOTOFIXSUMO-UHFFFAOYSA-N 453.499 3.065 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@H](C(=O)N(C)C)c1ccccc1 17660313 CAKNZRXHZUVBEL-DEOSSOPVSA-N 494.569 3.433 0 40 JGAB NC(=O)C1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1 20463179 RWPJTJSCQGPYSI-IRXDYDNUSA-N 484.519 3.238 0 40 JGAB biogenic,in-vitro CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(Br)cc1 20636747 JXXWKMDSQFQZDB-RTBURBONSA-N 456.340 3.214 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C 22714931 NETGAKUFTPPERI-CVGPFBNFSA-N 478.570 3.291 0 40 JGAB CN(C)S(=O)(=O)c1ccc(O)c(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 23100416 PRQDFSZSNXLGSM-UHFFFAOYSA-N 458.515 3.098 0 40 JGAB Cn1ncc2c(N3CCN(Cc4nc(O)c5sc(-c6ccc(F)cc6)cc5n4)CC3)ncnc21 23661667 VCZSOMFROSIEOJ-UHFFFAOYSA-N 476.541 3.202 0 40 JGAB O=c1cc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2ccc(Br)cn12 23717905 UGZSUXNPDULHHB-GFCCVEGCSA-N 454.375 3.192 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)c1ccc2c(c1)OCO2 23956469 KHAOHXJHOVXPOI-UHFFFAOYSA-N 470.526 3.120 0 40 JGAB CCc1nc(N2CCN(C(=O)COc3cc(OC)c(Cl)cc3Cl)CC2)c2c(n1)c(C)nn2C 28559419 XJFKRHZPRROSGG-UHFFFAOYSA-N 493.395 3.277 0 40 JGAB Cc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CN2)cc1S(=O)(=O)Nc1cccc(Cl)c1 32658564 YYCYYABDSTUOPQ-UHFFFAOYSA-N 497.964 3.338 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccc(OC)c(OC)c3)C2=O)cc1 35143801 PXOSMJFQJOBLSB-DEDYPNTBSA-N 456.520 3.108 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 35550838 WGJSOHDIAWUGGL-NQSCKRDGSA-N 481.611 3.177 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 36329940 JUKUWXALWBYPSU-NQIIRXRSSA-N 477.652 3.115 0 40 JGAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 40040523 YDDKETCTGDMQKW-LEOXJPRUSA-N 468.575 3.384 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)c1 57503122 UOZHBSHCPYDGTI-UHFFFAOYSA-N 468.473 3.363 0 40 JGAB CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccc(F)cc3)nc12 64587970 KOJOTVUDAPRWAQ-UHFFFAOYSA-N 479.556 3.430 0 40 JGAB CC(=O)c1cccc(N2C(=O)C[C@@H](Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)C2=O)c1 102842481 GNSHTGWKTLWWAY-HSZRJFAPSA-N 477.542 3.458 0 40 JGAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)cc(Cl)c2)C1 139084576 UKFYMSWYWAJEKV-QMTHXVAHSA-N 450.326 3.378 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CSC(=S)N3CCN(Cc4ccccc4)CC3)CC2)cc1 215759399 BRRACSKCVYHPHN-UHFFFAOYSA-N 496.702 3.374 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 224290059 QHXIFOBGILOEOY-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 224997793 JAZCLPZSIXCLFL-UHFFFAOYSA-N 473.595 3.205 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 225541926 VYKRVRHRLPBHOF-GOSISDBHSA-N 472.542 3.243 0 40 JGAB O=C(NCCSCc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225558724 JHGRCHSMOIRPLE-UHFFFAOYSA-N 455.001 3.024 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)s1 225619261 CACMVZDFZQMION-UHFFFAOYSA-N 478.577 3.165 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1Cl 225691511 KKPPHRWLTWMGJK-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)CC2)cc1 226047761 HKOWNXJGFWZPIA-UHFFFAOYSA-N 496.589 3.183 0 40 JGAB C[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4C 248032337 LRIXRCMMIFKCDB-RZSOFDRYSA-N 477.605 3.362 0 40 JGAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1 408598004 YRDCJVDQTORRCQ-XMMPIXPASA-N 481.593 3.373 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408647055 SBTYFYDNDJYRTE-UHFFFAOYSA-N 454.504 3.144 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1C 408656709 OBZKTLMHLIYWMT-CQSZACIVSA-N 478.332 3.285 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408665820 QIQGXXVLBUMUOZ-RCQCCBJZSA-N 488.540 3.013 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2OC)cc1 409056740 IDZDBORZXJNAHT-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1OC 409059343 WOFXIHNLTSMBDB-VNGKGULCSA-O 464.929 3.373 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409059702 NKXAFDRABRZALY-WAUWHALJSA-O 464.929 3.373 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)c1 409141256 HXISGJCZXSLRLY-OAHLLOKOSA-N 467.551 3.214 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1Cl 409410851 REFCTBGHQMKWQS-UHFFFAOYSA-N 460.358 3.247 0 40 JGAB C[C@@]1(c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)c2)NC(=O)NC1=O 507340176 MFVBDTFBUXWYOH-JMQGSBJISA-N 480.524 3.304 0 40 JGAB O=C(Cc1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(CC1CCOCC1)C[C@H]2c1ccccc1 585106868 KGSJYGOPVBNGMD-RPLLCQBOSA-N 466.553 3.018 0 40 JGAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 959866 KLXXLTACYVVJEQ-IBGZPJMESA-N 451.910 3.312 0 40 JGAB COc1cc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)nc(OC)n1 1085187 KTSLBEQHJFUADA-UWVGGRQHSA-N 450.706 3.443 0 40 JGAB O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)C1 1334473 BRRIAJFOKVGXRQ-CQSZACIVSA-N 468.439 3.000 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 1797189 SZOQPWMMAVYRFV-FBHQFGEZSA-N 498.988 3.087 0 40 JGAB COc1cc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(=O)N3)cc(OC)c1OC 2439555 HLCWJNJZHITOTF-AWEZNQCLSA-N 457.874 3.141 0 40 JGAB C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)[C@H](C)OC1(C)C 2508658 GBTYMCWKCJUKDT-VFCRVFHLSA-N 452.507 3.350 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1sc2c(c1C(N)=O)CCC2 2652982 PXKOKKKMQRWFFZ-UHFFFAOYSA-N 463.943 3.198 0 40 JGAB Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCc2ccccc2C1 3446113 HZOKHZLXKVRIEH-UHFFFAOYSA-N 474.384 3.010 0 40 JGAB Cc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1 3488111 JXLCYKXTCHNUGH-UHFFFAOYSA-N 479.445 3.117 0 40 JGAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 3838704 IXBDOEPVGCSZRH-HUVFLSCGSA-N 451.615 3.436 0 40 JGAB biogenic,in-vitro CCOc1cccc(N2C(=O)C[C@H](N(CCc3ccc(OC)c(OC)c3)C(=O)CC)C2=O)c1 4327394 IJMGJSVAHLTLDQ-FQEVSTJZSA-N 454.523 3.216 0 40 JGAB COCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6442659 LVRGBBNWYOLUEE-UHFFFAOYSA-N 469.607 3.419 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cc2csc(-c3ccccc3)n2)c(=O)[nH]c1=O 9125974 WXPWYWLUFQVUED-UHFFFAOYSA-N 479.562 3.411 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 9170453 BABKAYNXVYZGGU-ZKGSSEMHSA-N 479.492 3.362 0 40 JGAB CN(Cc1ccccc1N1CCCC1)C(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 9208736 NHOZTGDIAAPRTC-UHFFFAOYSA-N 456.550 3.300 0 40 JGAB C[C@H](c1ccccc1)N1C[C@H](C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1=O 9216941 PFUDKKJOHXJWCN-TZIWHRDSSA-N 482.540 3.123 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9592351 NGOSAASPDQGKDL-RUZDIDTESA-N 476.558 3.232 0 40 JGAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)sc2c1 9599519 DFZFCFUDBUITIK-KRWDZBQOSA-N 488.591 3.307 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 9612978 LXLZJRSMFURRKW-FQEVSTJZSA-N 457.939 3.487 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)CC2=O)cc1 9668872 CKRWGDOFVMNJLD-QFIPXVFZSA-N 492.595 3.074 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1C1CCCCC1 9712744 RPKYZUWLJCTEDS-UHFFFAOYSA-N 496.593 3.201 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9713803 YFAAWDONRJAGLY-NQIIRXRSSA-N 463.582 3.218 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c1)C2=O 9767749 QBPGYDSIFCGDSV-UHFFFAOYSA-N 497.017 3.050 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)c2cc3c(s2)CCC3)c(=O)[nH]c(=O)n1Cc1ccccc1 9814496 MJLFUOTZKPQQBX-UHFFFAOYSA-N 462.531 3.157 0 40 JGAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1)c1ccccc1 9973639 HRWYCHVFYTWCIQ-UXHICEINSA-N 451.406 3.300 0 40 JGAB COc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)c1 10300132 VERXURLQBYLVIB-UHFFFAOYSA-N 498.557 3.253 0 40 JGAB COc1ccc2cc(CNC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc2c1 10494557 BHJZNMFSNKKJPL-UHFFFAOYSA-N 457.527 3.204 0 40 JGAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2cncn2)cc1 12568639 RUHQQAMESXTBDN-IBGZPJMESA-N 467.595 3.252 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)o1 12641494 KVUPVCQWLOJANH-OAQYLSRUSA-N 454.571 3.417 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)C1CCN(S(N)(=O)=O)CC1 12854968 TXYYTUJDLJOCLV-UHFFFAOYSA-N 488.013 3.067 0 40 JGAB C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)c(OC)c1 12900964 CJLZSOOFRDGXOV-XTNFVRLRSA-N 454.523 3.334 0 40 JGAB O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12923463 MYNXCTJODNZLAK-UHFFFAOYSA-N 494.411 3.382 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C 13042148 XTONLRBDZZPAHF-UHFFFAOYSA-N 486.638 3.295 0 40 JGAB COc1cc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)ccc1O 13535562 NEGISBZIWNYBCL-FLFXDLLNSA-N 450.528 3.124 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1nc(-c2ccc(Cl)cc2)no1 14671286 XXNJZGNMGOIAGF-UHFFFAOYSA-N 467.913 3.234 0 40 JGAB O=c1[nH]c2ncccc2c(O)c1C(c1c(O)c2cccnc2[nH]c1=O)C(Cl)(Cl)Cl 16430839 BFCBQJKXSPKFRZ-UHFFFAOYSA-N 453.669 3.073 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1ccc(C(N)=O)cc1)CC2 16729198 CSCNTHPLQKDPCK-HSZRJFAPSA-N 452.532 3.139 0 40 JGAB Cc1sc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)NC(=O)CO2 19796467 HQXLPCVYZQZZDM-UHFFFAOYSA-N 476.514 3.464 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 19861157 OKTRWURHRCCERF-KRWDZBQOSA-N 450.944 3.307 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Cl 20482386 TWKAXSIRYRKFSF-ZDUSSCGKSA-N 482.942 3.081 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 20616312 GEDKHUAEULRALG-UHFFFAOYSA-N 461.565 3.079 0 40 JGAB CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=S)NCCN3CCOCC3)ccc21 20677061 AIWVFNLFNSKNCN-UHFFFAOYSA-N 485.683 3.374 0 40 JGAB C[C@H](Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(C2CCCCC2)no1 21452516 UICQIQDUTKVJNB-ZDUSSCGKSA-N 465.348 3.193 0 40 JGAB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2N2CCCC2=O)C(C)C)cc1 22060516 FUKJMLORUQSQMZ-QHCPKHFHSA-N 451.523 3.058 0 40 JGAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1CCCN(CC(=O)NC(C)(C)C)CC1 22796984 UVBNZWCCGBUTIC-UHFFFAOYSA-N 475.033 3.481 0 40 JGAB CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12 23126041 OKIYFUHOOZXJIN-UHFFFAOYSA-N 467.957 3.307 0 40 JGAB COc1cccc([C@@H](NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2nccn2C)c1 24837395 BFTZWHWWRWFIKH-LJQANCHMSA-N 473.316 3.237 0 40 JGAB CC(=O)N(c1nnc(SCC(=O)Nc2cc3c(cc2Br)OCCO3)s1)C1CC1 25048632 FTBBJAFULBBMJJ-UHFFFAOYSA-N 485.385 3.318 0 40 JGAB COc1ccc(Cn2nccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 26882182 FBMXAKQSGUTFRK-QGZVFWFLSA-N 490.607 3.050 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c(Cl)c1 30865364 RMUPOUWEPWXMIW-SFHVURJKSA-N 452.916 3.073 0 40 JGAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 32640046 YSRBMMVOLYNNNI-HKUYNNGSSA-N 465.547 3.241 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC 32957315 GVYUOGCZKHTMIS-WBVHZDCISA-N 474.941 3.319 0 40 JGAB COC(=O)c1sccc1NC(=O)Cn1cc(-c2nc(-c3ccc(C)cc3)no2)ccc1=O 33293135 VFEICOOSEGIUNX-UHFFFAOYSA-N 450.476 3.361 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1)N1CCCCC1 36386036 VHXMMSVQFFWEDV-UHFFFAOYSA-N 457.578 3.310 0 40 JGAB O=C1CCCN1c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1 49006620 ZQGRTYKRILPODO-UHFFFAOYSA-N 452.474 3.388 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1 64986331 YSZMGXRBDYNPPN-QFIPXVFZSA-N 482.514 3.077 0 40 JGAB COC(=O)c1ccc(OC)c(CSc2nc3cnn(C)c3c(=O)n2Cc2ccccc2)c1 65321337 AOFHTRFOYJPDPU-UHFFFAOYSA-N 450.520 3.266 0 40 JGAB COc1cccc(CNC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)c1OC 67320055 WMKPHXJGAZNYFC-UHFFFAOYSA-N 458.584 3.218 0 40 JGAB CC(C)OC(=O)c1ccc(NC(=O)Cn2cc(OCc3ccccc3)c(=O)cc2CO)cc1 71282505 NPWZMBMQVRJNBL-UHFFFAOYSA-N 450.491 3.124 0 40 JGAB CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 77319457 LGKRKMCCXYIVTI-XWGVYQGASA-N 467.591 3.479 0 40 JGAB in-vitro COc1cc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c2ccc(C)cc2)ccc1O 95481756 SYVHEAPTHUTVMU-UHFFFAOYSA-N 466.515 3.087 0 40 JGAB NC(=O)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1 96115895 ONGXEANLEBVGFT-URXFXBBRSA-N 456.454 3.189 0 40 JGAB biogenic C[C@@]12N=c3s/c(=C\c4ccc(F)cc4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 100936040 XAJFBXDHJJFSFZ-RZKFVKRYSA-N 485.540 3.464 0 40 JGAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N(C)Cc1ccccc1 101474084 OXTIVIUMUYUAPP-IRFCIJBXSA-N 489.613 3.074 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1 222919054 ORSGJCYJFPUXAE-UHFFFAOYSA-N 471.626 3.198 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222977044 UZHWVDREQFNNCU-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223255765 WYWJXIXCMZRXGD-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)Cc1ccccc1F 223329264 AFIQAMLVFHAAMI-UHFFFAOYSA-N 461.559 3.242 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1Cl 224052074 GCFFJSNMNPVRTL-UHFFFAOYSA-N 454.976 3.228 0 40 JGAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224322795 AQXZBIIDYQCXDK-HXUWFJFHSA-N 466.987 3.477 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(C)c(Cl)c1 224530213 GUZWALRWTYIRBD-UHFFFAOYSA-N 452.960 3.249 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)ccc21 225096748 VTAWLMWAHNJNDH-UHFFFAOYSA-N 481.983 3.010 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)CC2)cc1 225498099 QOOUAJBKIMOTET-UHFFFAOYSA-N 473.595 3.263 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(NCc4ccncc4)c3)CCN2C)c1 257221951 DRGUFUWKPFHUEF-DEOSSOPVSA-N 473.577 3.191 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)[C@@H]3C[C@H]21 257288500 PUKHOBBDNGCPCF-DBQGFPOUSA-N 453.491 3.388 0 40 JGAB NC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3ccnc(Cc4ccccc4F)c3)ccnc12 257344418 ZXCRBUMCGNNQQA-NRFANRHFSA-N 458.497 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(CN4CCCC4)c3)C2)cc1 260888251 KPZZGGZYEHCIEF-QFIPXVFZSA-N 471.623 3.008 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 260903991 ZLQJRSVCVVKHBV-MRXNPFEDSA-N 451.976 3.278 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260924078 GYRYMQWMMXACLK-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1)C(=O)N1CCOCC1 408598253 YLUXXGMAHLOULN-ZDUSSCGKSA-N 459.351 3.420 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 408616547 GZMCGONBJNEJAM-MAIVGLDJSA-N 471.623 3.097 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)c1 408652852 DCZZPTSSSPUFGS-RTBURBONSA-N 466.490 3.179 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1OC 408694094 BGEOLVQVRQAOSU-UHFFFAOYSA-N 478.636 3.185 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C1 408713494 BXUUBEYZRLEWGJ-HXUWFJFHSA-N 489.613 3.201 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 409408753 DQVJZLUUQIZGCV-UHFFFAOYSA-N 454.548 3.357 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(OC)c(O)c1 1459559 TVOQUJLVLJIZHU-UHFFFAOYSA-N 469.490 3.131 0 40 JGAB COc1ccc(N(Cn2nnc3ccccc3c2=O)S(=O)(=O)c2cc(C)ccc2C)cc1 2639796 OIBUCCOOAUMIAL-UHFFFAOYSA-N 450.520 3.270 0 40 JGAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 2639815 BLYQANHXALTOAJ-UHFFFAOYSA-N 479.933 3.379 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1 2889316 QJSCGJQVSMEWCL-UHFFFAOYSA-N 463.625 3.330 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1 3470041 QVPOLFWLOUEMJE-UHFFFAOYSA-N 481.461 3.147 0 40 JGAB Cc1cccc(C)c1-n1c(SCC(=O)NC2CC2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 3478582 VNACQLPZTNCPHM-UHFFFAOYSA-N 485.635 3.172 0 40 JGAB Cn1c(=O)c2c(nc(NCCSc3ccc(Cl)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 3766881 WYEUPTAYACBOMR-UHFFFAOYSA-N 473.961 3.479 0 40 JGAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1 6193011 BHGIVCCJQHUEQW-UHFFFAOYSA-N 470.595 3.458 0 40 JGAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccco1 6193385 ZWEZHEJJXDCUNN-UHFFFAOYSA-N 470.595 3.111 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccco4)cc3)CC2)c1 8903504 YGAVAJVJCVQKHL-UHFFFAOYSA-N 494.573 3.386 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)c(OC)c1 9124990 DCNKCPKGPOUNHA-UHFFFAOYSA-N 453.446 3.426 0 40 JGAB CS(=O)(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9125549 ALOZKKHHCOZWLW-UHFFFAOYSA-N 490.647 3.285 0 40 JGAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9157134 YXWSDGXDQCEGDT-JOCHJYFZSA-N 493.585 3.263 0 40 JGAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc2C1 9263454 RDEUNTRYKAGRBC-UHFFFAOYSA-N 469.998 3.118 0 40 JGAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)cc1OC 9287092 OWUQBFXLQQRMDU-SFHVURJKSA-N 476.533 3.270 0 40 JGAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 9378135 CGISADYFZHKNLL-IBGZPJMESA-N 482.587 3.235 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)C1 9492690 QNWGBBRAAZTCEX-OALUTQOASA-N 459.587 3.455 0 40 JGAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9495887 UDWKPFVTSGPYRQ-UHFFFAOYSA-N 462.499 3.140 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc(C(=O)OC)c1 9508349 SBXWCIOEUWJDKQ-BQYQJAHWSA-N 454.460 3.065 0 40 JGAB O=C(OCC(=O)c1ccc2c(c1)OCCO2)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 9583966 POCMDNBUNZPEOO-RGEXLXHISA-N 458.430 3.129 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)cc1 9745685 XBMNIFVSYIMCNV-LJQANCHMSA-N 473.595 3.000 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCCn3c(C)nc4ccccc43)c2c1 10737256 GBGMCIRQGQHUFQ-UHFFFAOYSA-N 481.578 3.059 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1OC 12194723 PABFYAJRWVNLPR-UHFFFAOYSA-N 452.960 3.260 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C)N[C@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C1=O 12417449 RJHHXLKNASKUTO-CQKMVRIZSA-N 485.515 3.374 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccc(Cl)c4)o3)cc2)C[C@@H](C)O1 12514853 DYFXKFQQQRDRSD-ZIAGYGMSSA-N 476.942 3.440 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)cc1 12875404 QBVCEBXZCWHGBO-FQEVSTJZSA-N 472.563 3.078 0 40 JGAB CN(C)C1(CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CCCCCC1 12882826 HQLWBQLXZXKGTD-UHFFFAOYSA-N 472.449 3.274 0 40 JGAB O=C(NCc1ccccc1Cl)[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 12891585 JNOYLDRSKATPIE-QTZVNIFKSA-N 461.949 3.462 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1F 12989546 QAISQZJNMLFBDH-GFCCVEGCSA-N 466.439 3.385 0 40 JGAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)c(C)nc2c1 12995339 DVTDFGJLMASVFX-UHFFFAOYSA-N 453.564 3.315 0 40 JGAB C[C@@H]1c2cccn2CCN1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13004090 PPPIKFNHUMOAMQ-MRXNPFEDSA-N 450.992 3.331 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N[C@H]1C 13129148 QOCRXGIAZPPFQJ-HNNXBMFYSA-N 478.480 3.354 0 40 JGAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCO2 13557659 SBLVXHSIIZUKDX-KXBFYZLASA-N 467.522 3.221 0 40 JGAB O=S1(=O)C[C@H]2N=C(SCc3cccc(Cl)c3)N(c3ccc4c(c3)OCCO4)[C@H]2C1 13593051 SUDCNDZAYGUMLU-SJORKVTESA-N 450.969 3.386 0 40 JGAB Cn1c(CCCNC(=O)[C@@H]2COc3ccccc3O2)nc2cc(NC(=O)c3ccco3)ccc21 13724342 FLKHBUNKOLAWGX-QFIPXVFZSA-N 460.490 3.307 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(C3CCCCCC3)C2=O)c(OC)c1OC 13770624 TWUHMJATHUCIBD-FQEVSTJZSA-N 473.448 3.180 0 40 JGAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 13956722 WJUVJSZSAZDCKG-UHFFFAOYSA-N 493.467 3.223 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 18099794 RKFQFWSEGSFJOD-UHFFFAOYSA-N 496.523 3.390 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19237003 AORBUQKCWPVNQK-AVJFOWIRSA-N 480.586 3.313 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19818510 DIFVHJXYHYZOAD-YADHBBJMSA-N 467.522 3.205 0 40 JGAB CCOc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 20037832 SKEGORAQIJTOJQ-DEOSSOPVSA-N 466.559 3.499 0 40 JGAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3CCC4(CC3)OCCO4)c(O)n2n1 22626560 LTFGWXALSIWGBL-HNNXBMFYSA-N 465.373 3.496 0 40 JGAB Cc1cc2nc(N(CCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2cc1C 22998766 HTGXXNZBRITDMZ-NRFANRHFSA-N 453.564 3.418 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccco1 23108910 WCNGTJCDWVXTAK-UHFFFAOYSA-N 455.565 3.481 0 40 JGAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(NC(=O)c5ccco5)cc4)CC3)[nH]c(=O)c2c1C 23955615 BJHBXZIXTJARFS-UHFFFAOYSA-N 491.573 3.405 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Cl 25777161 MKAUWJDGVZRJND-UHFFFAOYSA-N 494.013 3.057 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cc(Cl)ccc1OC 35374069 SFPYTNUSASYGNA-UHFFFAOYSA-N 481.940 3.037 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 35804989 VUIFWAPGQXOTCO-XHHBKWMTSA-N 492.535 3.344 0 40 JGAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 40017392 NLQJLHIGWHEFAQ-UHFFFAOYSA-N 452.536 3.310 0 40 JGAB COc1ccc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCOCC1 44882255 RTKYEVCWPXWIGK-IBGZPJMESA-N 487.622 3.200 0 40 JGAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ncn(CC(=O)N4CCCCCC4)n3)c12 58323900 MNSOZIWXXKEWMP-UHFFFAOYSA-N 459.510 3.445 0 40 JGAB CCS(=O)(=O)N(C)CCCNC(=O)N[C@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1 58440336 PEHWPEUQLOGWAW-QGZVFWFLSA-N 478.590 3.039 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1OC 67217989 GAHNHUYVEYQIOZ-UHFFFAOYSA-N 493.585 3.207 0 40 JGAB CCN(Cc1ccccc1)C(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 67219251 BCFWYQOGTNVIEH-UHFFFAOYSA-N 472.480 3.401 0 40 JGAB CCCCN(CC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 67337886 USHWPYDZMGGGLC-UHFFFAOYSA-N 482.050 3.155 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 89927715 LWYFEVKMCQDWMO-UTKZUKDTSA-N 450.601 3.492 0 40 JGAB COc1ccc(-c2ccc(S(=O)(=O)NCC(C)C)cc2)c(S(=O)(=O)NCC(C)C)c1 96305799 FMJGNNQKQZPZIR-UHFFFAOYSA-N 454.614 3.231 0 40 JGAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(c3cccnc3)NC(=O)[C@@]2(Cc2cccnc2)c2ccccc21 104096798 AAKAKEAFBDTRJZ-QAQXJPMASA-N 486.531 3.150 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(C)cc1 214301876 ZRSNITLOOMKCDL-HYARGMPZSA-N 482.558 3.478 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222704662 IUQXOIVOBVSCAY-IBGZPJMESA-N 499.633 3.252 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1OC 223631010 KDSHHDCNDWIYJG-KRWDZBQOSA-N 472.563 3.207 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1 225924726 KTQDURGKBKCLOA-UHFFFAOYSA-N 458.580 3.448 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260920806 HOMHBHJHHBKTEB-LJQANCHMSA-N 477.602 3.090 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 260949378 WZWXNRUNBRCEBN-QGZVFWFLSA-N 478.611 3.351 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 408651528 BFRLOXYZHMVVPK-LJQANCHMSA-N 452.507 3.487 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Oc2ccccc2)cc1 408660035 KQHYYJGUQZJTPT-KTIFSJKTSA-N 462.502 3.382 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408705076 XWWQBENTAMRMDX-INIZCTEOSA-N 475.567 3.129 0 40 JGAB COc1ccc2ccccc2c1[C@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@H]21 408734344 XEAYETODTXGJFY-RTWAWAEBSA-N 451.482 3.325 0 40 JGAB O=C1C[C@@H](C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)CN1Cc1ccc2c(c1)OCO2 1083103413 YCMVJAJSYJIZPC-LTUJZQOWSA-N 477.605 3.185 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 3172901 XQDKFIHGEFZOFY-UHFFFAOYSA-N 476.554 3.425 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 3318673 BLQCWUGKBAQCFO-UHFFFAOYSA-N 479.938 3.326 0 40 JGAB CCN(CC)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3438894 FXQRKUSMYIEXAP-UHFFFAOYSA-N 450.944 3.117 0 40 JGAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)n2nc(CCCO)nc2N1 6144541 YZOKEZWRKQVRSW-IBGZPJMESA-N 469.343 3.288 0 40 JGAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC 6501163 YDLQFFRXSOGXKP-HNNXBMFYSA-N 475.615 3.119 0 40 JGAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)cc1 8438126 JKMPAIFTMPRASM-RQLGBQGVSA-N 478.570 3.204 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CC)cc1 8442035 ZLZAAJOOEVUDRL-UHFFFAOYSA-N 497.577 3.144 0 40 JGAB COc1ccc(CNC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)cc1 8589473 FRGITDGRIPITPP-UHFFFAOYSA-N 464.499 3.005 0 40 JGAB CC(C)OC(=O)C[C@H](NC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)c1ccccc1Cl 8745698 JGAMOKCHOYUDRV-IBGZPJMESA-N 457.914 3.205 0 40 JGAB CC(C)OCCCNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8791599 CJPOILWVIULFMZ-DQXHVOOISA-N 488.588 3.074 0 40 JGAB biogenic CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)CC1 8810889 CUYCFVGZCBOCHP-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1 8995074 HASFWLCDTZNMHW-DEOSSOPVSA-N 496.589 3.100 0 40 JGAB CCOCCCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2sc(C)c(C)c2c1=O 9013922 WKCAVVROWPYFPG-CVEARBPZSA-N 453.630 3.277 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(C)cc1 9030776 BATHTJLDVDLKRD-YJADQXIJSA-N 476.554 3.032 0 40 JGAB COc1ccccc1CNC(=O)[C@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9132463 IQUPYQCTZIUEIY-HNNXBMFYSA-N 451.504 3.479 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1 9245656 IVJWQXISTFSQGU-UHFFFAOYSA-N 468.579 3.448 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1N1CCOCC1 9468635 JRCDWLVEJGRYDN-GOSISDBHSA-N 492.605 3.268 0 40 JGAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc([C@@H]3COc4ccccc4O3)n2C)n1 9495352 RPABDNLOGRUJBS-SFHVURJKSA-N 494.533 3.193 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O 9509663 JZNRBEVMQPSWBL-LJQANCHMSA-N 463.275 3.087 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(c2ccc(Cl)cc2)CC1 9513073 SYKMQVIIWKZDPR-UHFFFAOYSA-N 450.944 3.040 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@H]3c3cccs3)CC2=O)cc1 9591625 XKOKVQPCLHHQNG-XLIONFOSSA-N 475.636 3.495 0 40 JGAB CNC(=O)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 9781846 GXFUXYHHROOXSL-UHFFFAOYSA-N 477.586 3.065 0 40 JGAB COc1ccc(CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1OC 9910472 WMXYVMRCESBJDA-UHFFFAOYSA-N 481.530 3.488 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)NCc3ccccc3)c2)n1 11170628 SVRNQDLBSGBVPF-UHFFFAOYSA-N 473.576 3.288 0 40 JGAB COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3nc(C)cs3)s2)cc1OC 12080607 BPEIOWBBEVPAQM-UHFFFAOYSA-N 465.582 3.232 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1C1CC1)/N=c1\sccn1Cc1ccccc1Cl 12694653 JMNCJONRLXRJRP-ATJXCDBQSA-N 491.042 3.234 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)CC1=O 12780089 YTDXRZQIEUQQBD-SDLDRHLBSA-N 483.521 3.040 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccc(F)cc3)CC2)c(C)c1 12847432 GBRADNIJLNFKLY-UHFFFAOYSA-N 480.569 3.391 0 40 JGAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2cc3ccccc3cc2O)c(Cl)c1 13027348 PYZFAVUPBHWFEV-UHFFFAOYSA-N 469.302 3.295 0 40 JGAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccsc1)OC2)C1=CN2CCS(=O)(=O)N=C2C=C1 13109897 XZIRIOVKPUJSPV-NRFANRHFSA-N 476.507 3.036 0 40 JGAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1OC 13149730 HHGSOXXZKSHIDU-MHZLTWQESA-N 473.529 3.010 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1 13508375 MVKWVAWYOFSWFX-SANMLTNESA-N 498.543 3.418 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)c(Cl)c1 13609566 KRNDRMADPQWBFU-HNNXBMFYSA-N 498.432 3.215 0 40 JGAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)s1 13944591 LWTUPGHBYDKVGJ-QGZVFWFLSA-N 470.576 3.002 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c(C)c1 15019696 RCXVIUROUGKGKM-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1cccc2cccnc12 15676436 LWWWPWQQYIJACV-FQEVSTJZSA-N 496.976 3.422 0 40 JGAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1cc(-c3cccs3)on1)n2C 15755835 QSFYBSLFEDDEHW-UHFFFAOYSA-N 474.564 3.216 0 40 JGAB COc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1 16842667 YAGUZRTXEOIHJE-UHFFFAOYSA-N 455.927 3.484 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1 18003679 IUTBMVRQFJKTFB-UHFFFAOYSA-N 483.546 3.215 0 40 JGAB C[C@@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)NCc1cccs1 21604765 PXLFSWQCZUOHNN-MRXNPFEDSA-N 470.624 3.423 0 40 JGAB C[C@]1(CCc2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCc3sccc3C2)C1=O 22080760 PVWNBBZNMNQOID-JOCHJYFZSA-N 463.506 3.178 0 40 JGAB O=C(CN1CCN([C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)CC1)NC1CC1 22785273 XAOWERRVDZQGJZ-QFIPXVFZSA-N 460.500 3.281 0 40 JGAB O=C(CN1CCN(Cc2cc(Br)ccc2OCc2ccccc2)CC1)N1CCOCC1 22791373 JWTZPBTVFXPDOP-UHFFFAOYSA-N 488.426 3.005 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1)Nc1cccc(F)c1 22797788 VTTBLZWCQZDAAX-UHFFFAOYSA-N 482.556 3.452 0 40 JGAB CC(=O)c1ccc(-c2ccc(/C=c3/sc4nc(=O)c(Cc5ccc(C)cc5)nn4c3=O)o2)cc1 27021771 KGQSJHQLELODKH-OEAKJJBVSA-N 469.522 3.421 0 40 JGAB NC(=O)N[C@H](CC(=O)Nc1ccc(N2CCOCC2)nc1)c1cccc(Oc2ccccc2)c1 27135721 ZWJWZIOMXKAXQL-JOCHJYFZSA-N 461.522 3.449 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1nnc2ccc(C(F)(F)F)cn12 32835914 HCMFPPJTIGIRPO-UHFFFAOYSA-N 495.527 3.172 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1C 33657836 HTKPUUKSFOMOJV-UHFFFAOYSA-N 457.531 3.056 0 40 JGAB O=C(c1ccc(OCc2ccncc2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 36392836 OMLIKPCNFZMIRD-UHFFFAOYSA-N 473.501 3.086 0 40 JGAB COc1ccc(-c2csc(CN3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)n2)cc1 38488187 WTUVUWCKBGKCRL-UHFFFAOYSA-N 485.631 3.327 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1cccc(Cl)c1 38489344 UCLWLIWUDGNWFC-UHFFFAOYSA-N 471.926 3.242 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 40139351 GAUMTKDIFILJGP-UHFFFAOYSA-N 481.596 3.304 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 40148953 WYQVAFPEFWQVIT-SAAUVRMOSA-N 471.598 3.463 0 40 JGAB COc1cc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)ccc1OCC(N)=O 40267794 ZPOMFFXPNWOUDC-OAHLLOKOSA-N 453.426 3.311 0 40 JGAB CCCCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952434 YUZHXBMGUNPVBB-UHFFFAOYSA-N 479.412 3.243 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccccc3F)CC2)cc1 57671747 JRFOJNBYJVDPKN-QFIPXVFZSA-N 472.590 3.071 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1F 67219117 SFKLTBJYEUUBFQ-UHFFFAOYSA-N 474.452 3.308 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCCc1ccc(Cl)cc1 67219172 FYOMGQQLRSYDSA-UHFFFAOYSA-N 474.908 3.225 0 40 JGAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)C2=O)cc1 102713506 WASNZCDMELQKKI-RJGXRXQPSA-N 474.469 3.239 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)Nc1ccccc1 106763490 LUCHQFMLDJVXMA-STZFKDTASA-N 495.557 3.371 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1C 139025481 MTVFYZAPXTWWTF-IBGZPJMESA-N 465.550 3.276 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C(=O)c2ccc(Cl)cc2)n2ccccc2=O)cc1OC 199411793 SHPXUCFVBUBPAI-JOCHJYFZSA-N 454.910 3.302 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223003522 FFEOKBINEIXFRS-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB Fc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223151587 ZJUBVSJPZKIXTH-GOTSBHOMSA-N 451.571 3.316 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223586128 RHPOAMMGOGWJSN-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224048492 PMLWSGKJUDLHBZ-QHCPKHFHSA-N 491.629 3.358 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)ccc21 225118500 OBBUKOVHQOVBBE-UHFFFAOYSA-N 451.545 3.407 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225564694 JAQNWSWQCDRAEU-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccccc2Cl)s1 225640132 JEMIYXWQIKUAMM-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB COc1ccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225650454 XFUUNXIFLBFIMR-UHFFFAOYSA-N 460.596 3.170 0 40 JGAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245229971 JCCVQMCIMQAQJV-BTKWVRSESA-N 498.601 3.214 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)cc1 257273671 NHQOTXPYYQXEGO-SANMLTNESA-N 459.550 3.491 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1I 408619055 LMLYONVMDZBOLI-UHFFFAOYSA-N 486.375 3.428 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)cc2)CC1=O 408652583 DMPNQPFFBBPLJK-QMMLZNLJSA-N 474.513 3.499 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C 408654912 BXNGAAIITRGOOY-RCQCCBJZSA-N 474.557 3.428 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4c(C)cccc4C)cc3C2=O)s1 408683230 HRRUWGXEDMMGAZ-UHFFFAOYSA-N 450.476 3.059 0 40 JGAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)cc2F)CC(=O)N1 643559191 PVLFIGUDEJONBP-AWEZNQCLSA-N 479.911 3.168 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2cc(CC(=O)N3CCC(CO)CC3)ccc2OCCCCCN1 643571984 WRKXFSXCUKXCEP-UHFFFAOYSA-N 493.648 3.141 0 40 JGAB COc1cccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c1 1549168326 VANBVBTYMIVQBT-HSZRJFAPSA-N 461.562 3.160 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)CC4=CCCCC4)CC3)O2)cc1 2055715743 FSBDKIYWEVJGKD-QHCPKHFHSA-N 478.593 3.315 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)CC1 627363 GHNUGBRXHLTMCU-OALUTQOASA-N 465.550 3.487 0 40 JGAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1OC 642308 SORCBERXTABRPR-UHFFFAOYSA-N 457.531 3.415 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 665014 QTOZLNCQXFRGLB-IBGZPJMESA-N 468.575 3.472 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1 983590 HPQNQZHIALITMQ-UHFFFAOYSA-N 480.030 3.453 0 40 JGAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)ccc21 1008594 SVNXLNJSDZNAOF-RQZCQDPDSA-N 456.911 3.205 0 40 JGAB COc1ccc(CCNC(=O)c2nc3c4c5c(sc4nc(C)n3n2)COC(C)(C)C5)cc1OC 2445084 CJZYTKQQIRUIAZ-UHFFFAOYSA-N 481.578 3.488 0 40 JGAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 2634823 HMYWZVCXIUNMMT-UHFFFAOYSA-N 462.435 3.233 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1 2654418 QYJPFPDZVKRAQM-UHFFFAOYSA-N 472.494 3.455 0 40 JGAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C(=O)OC)C1 3007000 VMKXLJXVPRXWMY-UHFFFAOYSA-N 479.624 3.196 0 40 JGAB COC(=O)c1c(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)sc2c1CCC2 3269128 QVCDFILIXYUIHW-UHFFFAOYSA-N 451.430 3.334 0 40 JGAB CCC[C@@H](CNC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccc(Cl)cc1Cl 3367324 KOQXRSTYMRZINX-AWEZNQCLSA-N 492.359 3.240 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)c(OC)c2)C1=O 3382050 SMBIDHYHXRIGES-JOCHJYFZSA-N 461.902 3.080 0 40 JGAB O=C1CC[C@]2(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)Sc3ccccc3N12 3527969 ZGVZDCKYFCNAFM-HXUWFJFHSA-N 472.320 3.129 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)n1 4410885 YLMZQUJQYKCXBQ-UHFFFAOYSA-N 484.563 3.274 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1 8729195 VIJVCYHNNLBPRX-PBHICJAKSA-N 481.416 3.420 0 40 JGAB COc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1S(=O)(=O)N1CCCCCC1 8940392 RCXBNELVCAJMPK-UHFFFAOYSA-N 451.633 3.299 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)sc(C)c1C 9012089 KEXIBPOVFPQKCC-JBARHGHNSA-N 493.585 3.200 0 40 JGAB O=C(CSc1ccc2c(c1)OCCO2)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9477694 HZNZSFZDLGHYGL-UHFFFAOYSA-N 475.526 3.077 0 40 JGAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C1 9489404 VAWFVOGPXRFEDO-ZIAGYGMSSA-N 464.397 3.267 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)NCCN(CC)CC)cc3)CC2=O)cc1 9509340 XXJUJJRZXPDAJW-HXUWFJFHSA-N 466.582 3.149 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)c(OC)c1 9519304 SUUMJUVBJQGEEI-INIZCTEOSA-N 475.549 3.058 0 40 JGAB CN(C)CCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9587503 LKCRDVBLTFLSIR-VWLOTQADSA-N 455.558 3.484 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 9601680 BHGBANCUKXGVFP-OAQYLSRUSA-N 479.602 3.454 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1 9615278 CTQUEZORKGWKTH-UHFFFAOYSA-N 466.865 3.301 0 40 JGAB CN(C(=O)CN(Cc1ccc(F)cc1)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9639769 SVLJTPYDGMVZFM-UHFFFAOYSA-N 493.583 3.104 0 40 JGAB COc1ccccc1N1CCN(C(=O)COCC(=O)Nc2cccc(C(F)(F)F)c2)CC1 9668375 KUZQTPXXCUUYOB-UHFFFAOYSA-N 451.445 3.018 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccn4)cs3)c2)C[C@H](C)O1 9672597 UMRHIGBLYHKDNT-GJZGRUSLSA-N 458.565 3.255 0 40 JGAB O=C(CSc1nnnn1Cc1cccs1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9672756 WVSCSEJWYHBFNV-UHFFFAOYSA-N 484.529 3.369 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(C[C@@H]2CCCO2)CC1 9715632 QKJRKZWUQJHDSG-KRWDZBQOSA-N 470.016 3.139 0 40 JGAB O=C(COc1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851770 MXXVDEBMGATZDJ-UHFFFAOYSA-N 479.544 3.150 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(C(C)C)cc2)n2nnnc2N1 10232361 PYBBKIQUBTVKGB-OAQYLSRUSA-N 463.494 3.139 0 40 JGAB Cc1nn(CC(=O)N[C@H](C)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc21 11104240 NJYWANVLMRKNIO-OAHLLOKOSA-N 456.543 3.268 0 40 JGAB COc1cc(C(=O)NCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)ccc1OC(F)F 11752073 XIYVKKLGEAIZOW-UHFFFAOYSA-N 465.434 3.046 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccs1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1 12640801 RLUYHYSLBIBQLY-IFMALSPDSA-N 487.597 3.311 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(OC)cc(OC)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 12689019 KJWUWEFSRIDUFK-FQEVSTJZSA-N 474.897 3.385 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccco4)C3=O)[C@@H](c3ccco3)C2)cc1 12753646 YRIMNHXRZWTXKQ-HOYKHHGWSA-N 462.462 3.026 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)cc1 12795122 MOUHPZHUDDMUEQ-UHFFFAOYSA-N 486.484 3.190 0 40 JGAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12871238 WQBCMJPTMPNMNL-QGZVFWFLSA-N 471.558 3.027 0 40 JGAB COc1cc2c(c3oc(=O)c(CC(=O)NC[C@H](O)COCc4ccco4)c(C)c13)CCC(C)(C)O2 12901403 PEJJRZOPOVQDMN-INIZCTEOSA-N 485.533 3.043 0 40 JGAB biogenic Cc1cc(C)c(NC(=O)CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(C)c1 12978660 PPMDVOVTVPPQHX-UHFFFAOYSA-N 463.987 3.418 0 40 JGAB CCC1(CC)NC(=O)N(CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)C1=O 12984143 HSBHHILVDCTACG-UHFFFAOYSA-N 477.565 3.185 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)Nc1cccc(Cl)c1 13038403 IFUUTYKPHPNLBB-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCC[C@@H]1C)c(=O)n2Cc1ccccc1 13039232 SNXRXDRJWMUGIJ-PZJWPPBQSA-N 465.598 3.149 0 40 JGAB Cn1c(-c2ccccc2)nn(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1=S 13073507 RBGOBIIOAUZNNI-UHFFFAOYSA-N 464.016 3.235 0 40 JGAB C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NCc1ccccc1 13112323 SUNBQRLJKNMKKY-CYBMUJFWSA-N 462.373 3.130 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2C)ccc1OC 13679078 LTDKDXSEQLIHAU-UHFFFAOYSA-N 474.320 3.159 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@@H](NC(N)=O)c3ccccc3)cc2)C1 14347131 HESSKFYKBNVQSN-LLGFUMIMSA-N 458.584 3.091 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)/C=C/c1cc(Br)ccc1F 15718541 FGRJDXMCTZMMBU-FPYGCLRLSA-N 453.333 3.441 0 40 JGAB COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(C(=O)OC)c1 16194011 BEYBLDSTCXYWSM-UHFFFAOYSA-N 498.513 3.078 0 40 JGAB O=C(CNC(=O)c1ccc(Br)o1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 16237491 KLBYUQZOASDCER-UHFFFAOYSA-N 475.368 3.425 0 40 JGAB COC(=O)[C@@H](CC/C(=C\NC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 16892762 BFKSJSYHMUSWFT-UKPAFZAXSA-N 485.540 3.440 0 40 JGAB CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1 17026192 MJZAMRNJMQMTOQ-UHFFFAOYSA-N 490.947 3.041 0 40 JGAB CC(C)C[C@@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 18045676 LTGPIVUGACXGJA-OTWHNJEPSA-N 478.515 3.115 0 40 JGAB CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 20488851 WZCKOUKTKBDHMJ-NRFANRHFSA-N 466.987 3.403 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(F)cc1 20674797 IGGMULSIWPFUMH-UXHICEINSA-N 492.473 3.373 0 40 JGAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4c(C)cccc4C)CC3)nc2s1 21884466 VRSZVLPLMQSOAM-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB CCn1c(CN2CCN(c3ccccc3O)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 22025339 ZJHJFBTUQMLIBR-UHFFFAOYSA-N 483.638 3.259 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12 23128243 NMPIXQLYSOLTQT-LJQANCHMSA-N 489.557 3.118 0 40 JGAB CCN(CC)c1ccc(C(=O)NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23230342 TUGYZVHFBKUDHV-UHFFFAOYSA-N 454.596 3.094 0 40 JGAB Cc1cccc(CN2CCN(Cn3nc(N4CCOCC4)n(Cc4ccccc4)c3=S)CC2)c1 23256872 QGYXDMSKEXGZAA-UHFFFAOYSA-N 478.666 3.383 0 40 JGAB CCN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 23847047 JXDJBOBGQUNAGM-AWEZNQCLSA-N 453.930 3.162 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)C2=O)cc1 23936492 WZQZVWISJPAHPU-MUUNZHRXSA-N 484.556 3.373 0 40 JGAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 24989113 NKLLPWCBFZNMPS-AWEZNQCLSA-N 459.465 3.178 0 40 JGAB O=C(CN1CCC(NC(=O)NCc2ccccc2OC(F)(F)F)CC1)Nc1ccccc1 26283123 RVLZLOMNGWAPDC-UHFFFAOYSA-N 450.461 3.488 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccccc1 28892212 FUCCJFODZXDWTD-DEOSSOPVSA-N 464.566 3.079 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(N2CCCCC2)c2ccncc12 30012079 CLPGJCWXALXKLC-HNNXBMFYSA-N 457.556 3.135 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 31497911 NRFGCYIFNNCWQS-QGZVFWFLSA-N 494.635 3.154 0 40 JGAB CC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4nc5ccccc5nc4C)CC3)c[nH]c2c1 32088385 SYNQMKWADGATLY-QHCPKHFHSA-N 458.522 3.326 0 40 JGAB O=C(COc1ccc(/C=C2/C(=O)NC(=S)N=C2O)cc1Br)Nc1ccc(F)cc1 35080327 MLGABBKYLRIBRH-UHFFFAOYSA-N 478.299 3.360 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(C)(C)C)cc2)C(=O)N3)cc1 35445355 RFJHOWMXKKXDRI-UHFFFAOYSA-N 467.591 3.287 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 38756886 BJMASTPEVNBOPT-OAQYLSRUSA-N 451.564 3.351 0 40 JGAB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)NC1=S 39556692 OLRZYWYHAFQFHN-SXGWCWSVSA-N 461.385 3.104 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)C2=O)cc1 40032249 GBDYDNXQBIXFHL-VGOFRKELSA-N 474.439 3.068 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1 58312874 BDSGMXLTBQKKPZ-KGVIQGDOSA-N 450.023 3.442 0 40 JGAB CN(C)CCn1ccc2cc(NC(=O)c3nccnc3C(=O)NCc3ccc(F)cc3)ccc21 78732762 JPJHYGQEUXIZMG-UHFFFAOYSA-N 460.513 3.314 0 40 JGAB C[C@@H](C(=O)Nc1cccc2ncccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 95947587 KAAOEOQCSNYNHI-AWEZNQCLSA-N 465.000 3.283 0 40 JGAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc1)n2C 100821031 UICMSIAREFKYBQ-MTLKIYMJSA-N 459.593 3.410 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@@H]45)[C@H]23)cc1 170612540 AWSYITBJHBBDFI-HLIPJBPKSA-N 484.599 3.083 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223105149 BQRSJQKRLHGORK-DLBZAZTESA-N 481.565 3.063 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)s1 223365055 LWLJMZAJBIOXHH-UHFFFAOYSA-N 492.604 3.022 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223632305 SVQPBYSDJWJRFH-NRFANRHFSA-N 473.639 3.403 0 40 JGAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(C)c1 224386609 FBCYGGLEABKIHP-HSZRJFAPSA-N 458.624 3.473 0 40 JGAB COc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 224420311 SBOSRYQETGULKJ-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225024646 FKVDKYYBULKVIR-WOJBJXKFSA-N 459.612 3.093 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c2ccccc2O1 225848248 PLXAULHEMPIZNG-QHCPKHFHSA-N 478.526 3.019 0 40 JGAB O=C(Nc1ccc(OC2CSC2)cc1)[C@]12C[C@@H]1CN(c1ccc(Cl)cc1)S2(=O)=O 225939215 ZKURTNBFJRMZJZ-XCLFUZPHSA-N 450.969 3.381 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)cc1 226074695 ZMMQLTQFPQWGIL-UHFFFAOYSA-N 479.396 3.448 0 40 JGAB C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260937079 OTTCLQKDXVPEIM-STQMWFEESA-N 493.434 3.429 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1Cl 408559540 MIWVEDJMPDNWFG-UHFFFAOYSA-N 461.927 3.240 0 40 JGAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408600641 BOZIJHBEULUWBW-FNNXTJRKSA-N 485.650 3.246 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 408624623 QXRFMIBOAZQEEJ-SFHVURJKSA-N 480.030 3.371 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](c5ccccc5)CC[C@H]4C3=O)cc2)no1 408660502 LVKGGFQYJRFVOI-NNWRFLSQSA-N 487.512 3.852 0 40 JGAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)c1 409052934 FFBILZFJPIHONL-UHFFFAOYSA-N 453.568 3.166 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409096290 JKKBBEBDSXCSNY-NLZIUFDSSA-N 491.613 3.121 0 40 JGAB Cc1cccnc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409163371 QNDCOXAAQLDZJW-UHFFFAOYSA-N 468.583 3.068 0 40 JGAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccc(F)cc2)CC1 409188323 GOMQRJUDUQFWBL-OUKQBFOZSA-N 469.538 3.259 0 40 JGAB CCCC(=O)NC[C@@H]1CCCN(C(=O)c2ccc(C(=O)N3CCC[C@H](CNC(=O)CCC)C3)cc2)C1 522435332 MMSBCTNQUSKNLO-SZPZYZBQSA-N 498.668 3.224 0 40 JGAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cc1c(C)c2ccc(O)cc2oc1=O 524731650 GBPYPWQNOAOGIF-WMZHIEFXSA-N 456.583 3.479 0 40 JGAB biogenic COCC12CCCCN(C(=O)CCN3CCCC3)CCOc3ccccc3C(=O)N(CC1)CC2 643579033 QEPCCFMTFCWZAV-UHFFFAOYSA-N 471.642 3.433 0 40 JGAB CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 856718 IJJOMAFGTUQIGA-UHFFFAOYSA-N 468.529 3.102 0 40 JGAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)cc1 2410480 OZBIGDJKNBHLCF-UKRRQHHQSA-N 462.593 3.051 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(OC)c1 2634290 LKYPVXOWSICFFC-UHFFFAOYSA-N 488.493 3.439 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)CC1 3229060 PLDCWVIQHYQKRW-JOCHJYFZSA-N 497.642 3.221 0 40 JGAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc12 3358131 YEUUPYKIUTTXNZ-UHFFFAOYSA-N 476.606 3.285 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1cn(CC(=O)N2CCOCC2)c2ccccc12 8589726 VJSURQHIFDYQCP-UHFFFAOYSA-N 481.574 3.408 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 8694174 GSKIXUQYMZPOMI-UHFFFAOYSA-N 466.563 3.160 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)C(C)C)cc3)CC2)c1 8903499 ITQSPBVWUOUTQW-UHFFFAOYSA-N 470.595 3.135 0 40 JGAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)c1ccccc1 9128299 RQACDAMBJIHILF-FQEVSTJZSA-N 461.971 3.444 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c1 9349323 IBFXJPMIVDGIKF-UHFFFAOYSA-N 485.591 3.122 0 40 JGAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1 9411159 GUMBQBYWLUIBJV-CVEARBPZSA-N 454.932 3.483 0 40 JGAB COc1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 9418430 COZVHRBCPLEUCC-ROUUACIJSA-N 465.984 3.062 0 40 JGAB CCn1c(CN(C)Cc2ccc(Cl)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9468053 BEHZIOGOYSNUFL-UHFFFAOYSA-N 469.032 3.424 0 40 JGAB CC[C@H](CO)NS(=O)(=O)c1cc(-c2nn3c(CSC)nnc3c3ccccc23)ccc1C 9488280 ORCYUYMVSXVVLB-MRXNPFEDSA-N 471.608 3.165 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)c(OC)c1 9519307 YOOVXHLOKKTOTC-QGZVFWFLSA-N 475.549 3.058 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c1=O 9549735 ILUSGGPHJIXXRI-NRFANRHFSA-N 451.573 3.480 0 40 JGAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9637877 KUZHYZAYASDSPT-UHFFFAOYSA-N 466.003 3.342 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1cccc(Cl)c1 9749713 BBNSNDZAWGIULE-LJQANCHMSA-N 481.977 3.476 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9987471 MSRHNCWYGOSHOB-UHFFFAOYSA-N 491.635 3.288 0 40 JGAB CC1CCN(CCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 10540884 WPUQUTMXZCTWGZ-OAHLLOKOSA-N 450.432 3.386 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cn4cc(Cl)ccc4n3)cc2)C[C@H](C)O1 11422062 FCTCRSXGDIRXPX-GJZGRUSLSA-N 463.943 3.143 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1 11758621 JMZSGUMGHGYZBK-UHFFFAOYSA-N 452.471 3.257 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(C(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)cc1 12766486 RTHWGZTUHCBJKO-HXUWFJFHSA-N 469.586 3.336 0 40 JGAB O=C(c1ccccc1)c1ccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 12781417 VUPLWNMMFCRGSW-XMMPIXPASA-N 456.498 3.042 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2nc3ccccc3s2)CC1 12783319 LSZOBCDJMAIAHA-UHFFFAOYSA-N 480.615 3.072 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)c(Cl)c1 12786786 YSQRHRHXNHDGFC-XVNBXDOJSA-N 454.907 3.161 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12881677 UWMYAXAZQKZYFI-PBHICJAKSA-N 492.867 3.104 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(C)C)c2)C1 13008586 YLBSEOWXLICLHC-KRWDZBQOSA-N 459.568 3.061 0 40 JGAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13029658 ADSMXGNGACGTDI-AREMUKBSSA-N 493.608 3.495 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)N(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 13039462 IAFXQQRKXZZSMB-INIZCTEOSA-N 483.993 3.267 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl 13068665 PJMXBDZEKIHKGU-UHFFFAOYSA-N 472.972 3.322 0 40 JGAB O=C(c1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)no2)CC1 13083786 WQFLBJYQVFSPSG-NRFANRHFSA-N 496.589 3.214 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1 13112309 MCUNOYCOEPUNJX-LJQANCHMSA-N 454.527 3.178 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 13112882 VQJAVVGERKKXRZ-CJAUYULYSA-N 492.601 3.371 0 40 JGAB CCOc1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 13670670 FBYMWLOHUULXGG-UHFFFAOYSA-N 474.320 3.095 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(CCc2ccccn2)CC1 13693758 RFRDFASXPOBDIO-UHFFFAOYSA-N 485.540 3.326 0 40 JGAB biogenic CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1OC 14249319 GQOONEMBCFNSGP-UHFFFAOYSA-N 472.485 3.259 0 40 JGAB O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(Cc1ccccc1)C3)N1CCCCCC1 15414206 DBLVBALYLYOYTB-UHFFFAOYSA-N 469.636 3.204 0 40 JGAB COc1cccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 16844714 PKNJXRQPGGOEPA-UHFFFAOYSA-N 489.594 3.337 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NCCc2csc3nc(-c4ccccc4C)nn23)c1 17136128 DUKHLFCKLYTMDK-UHFFFAOYSA-N 458.565 3.304 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20037917 LPFMXFOBERHLSV-OAQYLSRUSA-N 471.623 3.440 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 20457740 MNEVTWPPMJNGHW-UHFFFAOYSA-N 450.923 3.056 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)CC1 22610374 VUMFAUMETHEXIZ-GFCCVEGCSA-N 450.326 3.378 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nc(-c2ccccc2F)n(C)c1=S 26639726 DKZZRXSNHKVPJE-UHFFFAOYSA-N 461.588 3.418 0 40 JGAB COc1cc(/C=c2/sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)ccc1OCCC(C)C 26779356 DTTUHUWESGFVRC-HZHRSRAPSA-N 477.586 3.392 0 40 JGAB COc1cc(COC[C@@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC 26919819 KUFPPHRMSOOJFR-NRFANRHFSA-N 464.990 3.061 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2ccccc2F)CC1 27501332 KCKMMPKYUSUFJH-QGZVFWFLSA-N 465.978 3.229 0 40 JGAB O=C(NCc1ccnc(N2CCCC2)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 29558205 XIIHOZLRURFEAI-UHFFFAOYSA-N 494.573 3.184 0 40 JGAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ncc(I)cc1C 32125078 MVHOYEFQTBEYQK-UHFFFAOYSA-N 457.293 3.139 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1nc2ccccc2s1 32740978 ASXKFXZQPMVOND-NRFANRHFSA-N 475.592 3.029 0 40 JGAB NC(=O)N[C@H](CC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccc(Br)c1 32857527 FGMDFSKGFSCTPA-GOSISDBHSA-N 459.344 3.214 0 40 JGAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)c1 33325643 FBCGJJJNSYEBOQ-HXUWFJFHSA-N 452.536 3.429 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)c(Cl)c1 35374172 VIJXODFSVRFAMP-UHFFFAOYSA-N 487.894 3.307 0 40 JGAB O=C(CN1CCN(C(=O)Cc2ccc(N3CCCC3=O)cc2)CC1)Nc1ccccc1C(F)(F)F 36378406 DIAGCGSPBWNFBC-UHFFFAOYSA-N 488.510 3.158 0 40 JGAB Cc1noc(-c2ccc(C(=O)N3CCC[C@@H](NC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2)n1 40148936 ABRVKXGOLCOION-NHCUHLMSSA-N 497.596 3.413 0 40 JGAB COC(=O)c1cccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c1 49009043 ZIMJZJPKVXSGOB-UHFFFAOYSA-N 463.519 3.084 0 40 JGAB Cc1cc(CN2CCC(CNC(=O)C(=O)Nc3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c(C)o1 49522545 AXLBZRABLMJSIT-UHFFFAOYSA-N 478.593 3.089 0 40 JGAB COc1cccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c1 64590629 NEHHZEXHOHNVNO-UHFFFAOYSA-N 467.532 3.486 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccco2)cc1 64817467 KJQJFEBLTUARAA-UHFFFAOYSA-N 495.561 3.470 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N2CCCc3ccccc32)c1=O 67205369 HHAPJIVCKCBWJH-UHFFFAOYSA-N 461.543 3.261 0 40 JGAB COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccc3c(c1)nc1n3CCN(C3CC3)C1)CC2 96223311 ZSETYKGZBSPKCR-UHFFFAOYSA-N 475.593 3.418 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC 216429333 OBWRMIOVDBIUSR-UHFFFAOYSA-N 464.559 3.043 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222829008 SFWLYSSQMIZERN-FQEVSTJZSA-N 495.601 3.054 0 40 JGAB CCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 223002020 WTNOVOAWBGUPTL-QHCPKHFHSA-N 452.532 3.358 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223168203 ZKKVMEDCEJSRGZ-HBMCJLEFSA-N 453.583 3.050 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1 223316665 BWSZTMXGYNWHSD-UHFFFAOYSA-N 458.631 3.480 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2cccs2)no1 223420550 WCZVGKCPFHMQPQ-UHFFFAOYSA-N 490.607 3.230 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223701366 RZLZQHCPPDPGIU-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223792670 OGFNLEBNJCNFLT-SFHVURJKSA-N 480.030 3.358 0 40 JGAB O=C(CCCOc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224309299 ORAQHZRDIQXHQZ-UHFFFAOYSA-N 466.987 3.479 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224645567 NPZWFNNBSJRFOG-SFHVURJKSA-N 480.030 3.358 0 40 JGAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224788667 NGRHZEIZVABSQX-GOSISDBHSA-N 452.960 3.078 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225053345 PUGDYBVZGWDFQJ-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225264284 SNFGHTHVXDRFIJ-HXUWFJFHSA-N 481.565 3.064 0 40 JGAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225275755 CNAHZZCOHWTNFA-SJORKVTESA-N 452.960 3.149 0 40 JGAB CCOC(=O)[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 252515184 HUHCKIPGDXKJLU-QWFCFKBJSA-N 452.370 3.205 0 40 JGAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1cccc3c1CCCC3)C2 257203734 ARKYQGPEYMEQTG-MOZWKJSSSA-N 488.632 3.304 0 40 JGAB CCOC(=O)[C@]12C[C@H]3[C@H](O[C@H]1CCN(C(=O)CCCC(=O)O)C2)c1cc(OC)ccc1OC3(C)C 257309340 UAOMGQKEBBIESQ-KMUUZFRCSA-N 489.565 3.349 0 40 JGAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257316414 VFMKCCDMFXGNIJ-CVDCTZTESA-N 488.032 3.191 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260801879 QPRWMYFCZYHYKC-GOSISDBHSA-N 477.602 3.232 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260836493 QAJRUTMCDXDKJV-KGLIPLIRSA-N 468.959 3.152 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 408621538 SNQXOQFWMQFWDW-UHFFFAOYSA-N 491.349 3.202 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408639954 HPMNGHFJJWPYKY-HSRATRFUSA-N 486.524 3.274 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c1 408642050 NIGHYKBCOSXZHD-INIZCTEOSA-N 456.454 3.454 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408665296 OULLGSJKEMMPJR-NSISKUIASA-N 462.502 3.333 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408667819 TUXISFLXEVRNKQ-FJFAMUBHSA-N 472.541 3.204 0 40 JGAB CCc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 409330663 LRQDLDYLILOTIL-UHFFFAOYSA-N 451.596 3.397 0 40 JGAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)cc1 585270098 DYSRKTJUVFXMJS-MHZLTWQESA-N 468.594 3.029 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1 585281306 YTLXBZBPLLHNLF-HHHXNRCGSA-N 481.593 3.312 0 40 JGAB C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccnn3C)CC2)C(=O)N1 643562689 MGNHQMZHNKRPID-FQEVSTJZSA-N 452.599 3.272 0 40 JGAB CC(C)N1CCOCCOc2ccc(C(=O)N3CCC[C@H]3CO)cc2Cc2cccc(c2)C1 643579966 MOEHQFWCDXHILU-VWLOTQADSA-N 452.595 3.494 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N[C@@H]1C[C@@H](c2nc(-c3ccccc3)nn2C(C)C)CC[C@H]1O 2332241485 YQSGBRABVCZKRC-IPMKNSEASA-N 459.572 3.106 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 785622 APLWKYIDJHYULQ-UHFFFAOYSA-N 488.606 3.309 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)c1 924605 MLNYGVTXYMNVKZ-UHFFFAOYSA-N 450.524 3.121 0 40 JGAB O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)C1 1334479 GKYXBHUIIXDURP-CQSZACIVSA-N 468.439 3.000 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 2657534 YTVABGXPAFKHOI-UHFFFAOYSA-N 454.932 3.089 0 40 JGAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O 3593327 VZKFXAFJHYUZPW-IBGZPJMESA-N 450.720 3.186 0 40 JGAB CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4743619 UOTZPHOHOBMUNX-OWSKVELVSA-N 490.593 3.286 0 40 JGAB Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[S@](=O)C2 6184163 SBHFHAFWSKZALR-MGBGTMOVSA-N 498.630 3.370 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)NCCCn2ccnc2)C(C)C)cc1 8694341 JCNNNVVVJGOKPK-HSZRJFAPSA-N 477.565 3.105 0 40 JGAB biogenic O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 8756500 OYDMZQKPGQYDLO-SFHVURJKSA-N 494.660 3.393 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCn3cncn3)ccc2N2CCCCC2)cc1 8778962 FYFVOXRIGXBPAK-UHFFFAOYSA-N 484.582 3.107 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 9048012 SXSWKOPCQYAECP-HSZRJFAPSA-N 498.626 3.341 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 9129559 CSMOPBZTZPOOLX-UHFFFAOYSA-N 496.589 3.448 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)cc1 9253785 BVEGBMVFRUFNQN-LJQANCHMSA-N 455.580 3.237 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCN(C(=O)c2cccs2)CC1 9255209 FRKHWJRNWFNGKJ-UHFFFAOYSA-N 494.602 3.120 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)cc(C)c2)cn3C)CC1 9435651 KUNWFOCRUPLTBR-UHFFFAOYSA-N 457.571 3.269 0 40 JGAB COc1cc(C(=O)Nc2ccccc2N2CCCCC2)ccc1OCC(=O)N1CCOCC1 9470947 UUFQUHBATLMYIC-UHFFFAOYSA-N 453.539 3.175 0 40 JGAB CCn1c(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)nnc1N1CCOCC1 9582840 SCSMENCIHVCXPO-HXUWFJFHSA-N 465.579 3.394 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccc(NC(=O)c2ccccc2)cc1 9726484 PEQILGBORRWUHA-OAHLLOKOSA-N 471.560 3.274 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc2c(c1)OCCO2 9730331 BSVIHJMKGCBUMO-UHFFFAOYSA-N 460.552 3.212 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9783166 FJELAECZYVVMIX-GDJIYFAZSA-N 482.540 3.440 0 40 JGAB CCCN(CCC)C(=O)CSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974236 YBOXGRGDVNKXDI-UHFFFAOYSA-N 460.600 3.359 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1ccc(OCc2ccccc2)cc1 10111221 VSSQJTWDTNOJHA-UHFFFAOYSA-N 473.639 3.414 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 10445161 NEMHUUKTODNYGR-UHFFFAOYSA-N 469.544 3.328 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NCC(=O)Nc2ccc(N3CCCC3=O)cc2)c1 11549620 PNMNTMSBSVOXSG-UHFFFAOYSA-N 458.584 3.203 0 40 JGAB CCn1cc(C(=O)NCCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12324461 UGISJOOAJZUUPK-UHFFFAOYSA-N 478.568 3.192 0 40 JGAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)s2)cc1 12522029 WIDJBNYNRGNPCU-UHFFFAOYSA-N 479.609 3.271 0 40 JGAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c2Cl)cc1 12617003 CNMSIEFAHRPIQB-UHFFFAOYSA-N 497.024 3.229 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 12807625 NMLFIMQYJUXNPI-UHFFFAOYSA-N 455.536 3.236 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1OC(F)F 12862061 XZMLTTHHMWIPGZ-UHFFFAOYSA-N 480.533 3.322 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1 13028166 GKEFACIWEBFWEX-VWLOTQADSA-N 475.524 3.103 0 40 JGAB O=C(NCc1cc2c(cc1Br)OCO2)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13236244 KCMIEWDPTJLIAS-MRXNPFEDSA-N 460.284 3.154 0 40 JGAB Cc1cc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c2ccccc2n1 14581360 ZTPSFWMXMWLTCO-UHFFFAOYSA-N 481.512 3.464 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O 15248615 WQUAVKWHVZYWTL-UHFFFAOYSA-N 458.458 3.440 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CCC(=O)c3ccc4c(c3)OCCO4)ccc21 16812963 GVBLHGGRKBKUJD-HNNXBMFYSA-N 451.475 3.144 0 40 JGAB CC(C)[C@@H](NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)c1ccc2c(c1)OCCCO2 16818873 OSULMTCWAKJUHZ-JOCHJYFZSA-N 468.579 3.387 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 17155333 XXYZOUYSWXXCPR-UHFFFAOYSA-N 481.574 3.105 0 40 JGAB Cc1cc(C)cc(NC(=S)N(C[C@H]2CCCO2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 18139556 PPCJMNCHPXRMAC-HXUWFJFHSA-N 479.606 3.166 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)cc1 19925841 TWYDHWDJMMSXDL-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 20018933 GQBSBRTXPUCILE-IBGZPJMESA-N 498.601 3.481 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 20560298 WASOHGDVHZYMHZ-QHCPKHFHSA-N 452.530 3.127 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc2ccc(Br)cc2c1=O 21604816 RZUSKJBEOICGGG-VIFPVBQESA-N 481.397 3.459 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22231003 DSUQXBGJNRPRDJ-UHFFFAOYSA-N 468.575 3.399 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)CC1 22610354 PMJCKCXFBLOCKH-GFCCVEGCSA-N 450.326 3.378 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22808382 CWCGMKAIAASQJN-UHFFFAOYSA-N 481.622 3.289 0 40 JGAB Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 23078826 LAXSSAFJVZTWFZ-UHFFFAOYSA-N 477.546 3.241 0 40 JGAB CCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 23200236 ZVFDTPQBITVNIM-LJQANCHMSA-N 450.358 3.326 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCC1(N2CCOCC2)CCCCC1 23736680 XIAQDVWYJDZZNX-UHFFFAOYSA-N 472.636 3.338 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(CCc2ccccc2)CC1 24114616 HWNCQCAPPQCSGD-UHFFFAOYSA-N 495.689 3.353 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4O)CC3)c2)cc1 24766824 WZUNVVVGIBZUJY-UHFFFAOYSA-N 467.547 3.164 0 40 JGAB COc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 25080883 ZZPFOEJDDMFSMR-IBGZPJMESA-N 481.412 3.278 0 40 JGAB CCOC(=O)[C@@H]1[C@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=O)N[C@@]1(O)C(F)(F)F 26533311 MMFAIGOZFPEUFP-ZQIUZPCESA-N 477.233 3.493 0 40 JGAB O=C(CSc1ccc2c(c1)OCCO2)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 27125101 BAEMEYBDZNOZDO-UHFFFAOYSA-N 454.504 3.407 0 40 JGAB CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 30870310 FPVLMJLQHHXUKN-OAQYLSRUSA-N 453.624 3.138 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)c1 32071117 BUHBNLWFHKOUJN-GFCCVEGCSA-N 450.421 3.015 0 40 JGAB CCc1cc2oc(=O)cc(COC(=O)c3ccc(CN4C(=O)CNC4=O)cc3)c2cc1Cl 32736705 KKLDKFFVKGHIRU-UHFFFAOYSA-N 454.866 3.418 0 40 JGAB CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 33751090 FHKGUKNZWBBOST-YUSFRKCESA-N 476.869 3.143 0 40 JGAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1 35509752 DTIMWJRZBXVFKD-UHFFFAOYSA-N 482.516 3.446 0 40 JGAB COc1ccc(CC2(N3C(=O)[C@H](CCC(=O)Nc4cccc(F)c4)N=C3O)CCOCC2)cc1 36593842 NYKWMWFZTCGGLW-NRFANRHFSA-N 469.513 3.470 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399274 BHRIPNJZYHLLHX-INIZCTEOSA-N 466.885 3.190 0 40 JGAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CN1CCN(c2cccc(C)c2C)CC1 61997575 YGUKFOGMGKOUJF-VWLOTQADSA-N 460.578 3.033 0 40 JGAB biogenic O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)Nc1ccc(F)cc1 62481397 XJOPIPQEBPAMLE-UHFFFAOYSA-N 490.601 3.278 0 40 JGAB Cc1nc(S(=O)(=O)N2CCC(C(=O)N(Cc3cccs3)Cc3cccs3)CC2)cn1C 62577296 JJVOEZIZGLOZSE-UHFFFAOYSA-N 478.665 3.481 0 40 JGAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2 64965695 IYMKKANMYGOKMD-UHFFFAOYSA-N 452.363 3.402 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(CCO)c1=O 67301604 RCQBFPUAVCWNSP-UHFFFAOYSA-N 469.925 3.222 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)N2CCOCC2)cc1 70013590 DDVXMRKWWKBEHT-QFIPXVFZSA-N 475.549 3.349 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@]3(C)C[C@@H]1CC(C)(C)C3)C2=O 103115355 WRYZCGJOJNHAPK-SBWJZRSDSA-N 461.603 3.094 0 40 JGAB CCN(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O)c1cccc(OC)c1 105532102 APDOEFNBPZAKQH-OSPHWJPCSA-N 459.612 3.354 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113482227 RCBLYDWAZKXSQE-XIRDDKMYSA-N 470.620 3.271 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222809100 UTRUZTLHRFYBDM-SFHVURJKSA-N 495.601 3.301 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCC(C)CC1 223856674 VQVSJDGJRNSLAA-KRWDZBQOSA-N 494.635 3.010 0 40 JGAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224747488 CEEBJCKJZVSMLT-HSZRJFAPSA-N 494.057 3.342 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 225498961 DJMOPSHXANIGKP-PDGQHHTCSA-N 450.447 3.113 0 40 JGAB Cc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528275 NWJDURPZVZYGSD-IBGZPJMESA-N 454.552 3.071 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 225706718 ZSUHXBVGXJGDPM-QHCPKHFHSA-N 489.638 3.183 0 40 JGAB CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 260890373 CSRGOEBNRPIYSH-NRFANRHFSA-N 482.558 3.237 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1Cl 408585567 ZVBGYOWKWXUITM-UHFFFAOYSA-N 450.988 3.498 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 408648005 WJTQRZCXWCIPAV-LJQANCHMSA-N 452.507 3.487 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 409056516 HGEMFLYPWDBYGT-DCFWFYTKSA-O 479.354 3.474 0 40 JGAB COC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)o1 409228952 HPALUAONDJMRKR-CPNJWEJPSA-N 475.457 3.273 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409240073 JLHTXLIFZUYTGA-VCHYOVAHSA-N 458.467 3.443 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1 585279936 IAOGBDNXCRROKM-HHHXNRCGSA-N 481.593 3.312 0 40 JGAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)CC2)cc1 585281397 ZNCQHWHYJVJLCC-NDEPHWFRSA-N 495.620 3.454 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NC[C@@H]1CCCO1)C1CCCCC1)OCCO3 891172 ZNLQSDYBBQLYGZ-IBGZPJMESA-N 457.596 3.488 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1 2096828 KSGJBVQUBIUZTG-LIYPEUHCSA-N 452.595 3.296 0 40 JGAB biogenic COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)Cc1ccccc1 2620580 PKHVOFNUEMSLGY-UHFFFAOYSA-N 468.531 3.175 0 40 JGAB C[C@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1 3165455 ZICDFSXBQFNQBM-LSDHHAIUSA-N 467.547 3.191 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)c2cccnc2)sc(C)c1Cc1ccc2c(c1)OCO2 3247092 SLXPNPZGBXWITQ-UHFFFAOYSA-N 468.487 3.353 0 40 JGAB COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccc(C)cc2)CCCC1 3268235 YXAXTLNVSDLOLJ-UHFFFAOYSA-N 463.534 3.018 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2C)cc1 3573571 WEVNZZVWOOQYPU-UHFFFAOYSA-N 458.321 3.167 0 40 JGAB CCCS(=O)(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)CC1 6161821 ANLFGEUIIQPWIW-UHFFFAOYSA-N 485.397 3.201 0 40 JGAB CN(C)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6198545 NECBZBRMFRDPRS-UHFFFAOYSA-N 466.607 3.128 0 40 JGAB CC[C@@H]1CCCCN1c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2o1 6530448 IXSAMBQMXQJFKZ-OAHLLOKOSA-N 468.583 3.136 0 40 JGAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2s1 8606006 MPSZZSOGMQXSBF-UHFFFAOYSA-N 484.921 3.487 0 40 JGAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 8744923 UMQVOHKTNHVLRQ-DYESRHJHSA-N 474.579 3.138 0 40 JGAB Cc1cc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@H]2CCCO2)cc(C)c1O 9156683 OPAVXZPBPSMMMZ-LJQANCHMSA-N 471.579 3.226 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C(=O)NC(N)=O)c3ccccc3)n2C[C@@H]2CCCO2)cc1 9166742 BKBPKUBOLOXQMK-OALUTQOASA-N 467.551 3.161 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCCC1 9191849 SLJCJLHNFDACBA-UHFFFAOYSA-N 494.573 3.057 0 40 JGAB CCn1c(C)cc(O)c(C(c2cccc(OC)c2OC)c2c(O)cc(C)n(CC)c2=O)c1=O 9306581 MGSHIZBLQMUQSI-UHFFFAOYSA-N 454.523 3.275 0 40 JGAB COc1cccc(NCc2nnc(S[C@H](C)C(=O)N3CCNC3=O)n2C2CCCCC2)c1 9322092 BZNMEHCHBDWCDD-OAHLLOKOSA-N 458.588 3.436 0 40 JGAB NC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1 9349178 OKVAZGWHSPSKBY-MRXNPFEDSA-N 479.971 3.336 0 40 JGAB C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1C 9438531 ZZVBLPZRUFNJPW-UEXGIBASSA-N 450.601 3.349 0 40 JGAB CCn1cnnc1SCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 9514088 NJGFDNDVYCCZCN-UHFFFAOYSA-N 450.568 3.478 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9633746 SJIGYDPKWAEKRD-GOSISDBHSA-N 482.968 3.104 0 40 JGAB COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)N(C)C)cc1 9671904 XLDHGYIJTJGSHT-MMYRTMNYSA-N 471.623 3.127 0 40 JGAB CCOC(=O)CSc1nc2nc(-c3cc(OC)c(OC)c(OC)c3)cc(C(F)(F)F)n2n1 10034954 MDYUIFPOTJRDMK-UHFFFAOYSA-N 472.445 3.491 0 40 JGAB COc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 10291574 ZLSBCRZZDTUTSO-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1 11440738 YZDVRCKOCPARCZ-UHFFFAOYSA-N 469.972 3.105 0 40 JGAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 11866982 BJTGSPSHGBXHGF-NFQMXDRXSA-N 484.593 3.093 0 40 JGAB Cc1ccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1C 12141011 UHNOESRYDLOZSI-UHFFFAOYSA-N 450.564 3.494 0 40 JGAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c(OC)c1 12534539 INMNRNSBXFUWIF-UHFFFAOYSA-N 457.552 3.457 0 40 JGAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)NCCCN1CCCC1=O 12562623 POKYOASEWPLWRZ-UHFFFAOYSA-N 491.061 3.127 0 40 JGAB O=C(Nc1ccc2ccccc2n1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12610349 HQZCUQRACPRXMU-UHFFFAOYSA-N 480.590 3.498 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12770186 FAYDTFUYMRKAII-HTAPYJJXSA-N 487.578 3.067 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12916678 VMNYOARDWNHGDC-NRFANRHFSA-N 480.952 3.018 0 40 JGAB COc1ccc(-c2noc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)n2)cc1 12984002 GQPXBEFPIWFXRO-UHFFFAOYSA-N 488.547 3.200 0 40 JGAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21 13127959 NBRPENQWWDACEV-HNNXBMFYSA-N 460.519 3.447 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 13130597 UGZJDDXULDXALF-GOSISDBHSA-N 494.569 3.308 0 40 JGAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)cc1 13608993 OGBTXWYUPRCYQA-UYECZOFGSA-N 494.544 3.203 0 40 JGAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCN(C(=O)c2cccs2)CC1 14200726 VIKOFONGNQYQBZ-UHFFFAOYSA-N 473.649 3.404 0 40 JGAB CCOC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c1 14254937 OACZHBKWBLZCEG-HZPDHXFCSA-N 461.540 3.305 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1 15391500 ANTMAOCCMMZKFU-UHFFFAOYSA-N 451.888 3.210 0 40 JGAB CC(C)c1ccc(CN2CCN(CN3C(=O)N[C@](C)(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)cc1 15517504 QNAVTOBFMXHQKY-RUZDIDTESA-N 465.554 3.261 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 15593663 PHLCJJIBFYFDBM-UHFFFAOYSA-N 450.476 3.112 0 40 JGAB Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)NCc4ccc(Cl)cc4)n3C)c(=O)n2c1 15859208 JNTMFHYOYITNOY-UHFFFAOYSA-N 482.997 3.093 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1 16045668 SUGRJRUZEMEPMZ-UHFFFAOYSA-N 456.608 3.121 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)c2cc1C 19628415 KSLJSCVLKRXFAC-KRWDZBQOSA-N 480.542 3.314 0 40 JGAB CCN1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 19856702 PYDILLCLQNTGJU-UHFFFAOYSA-N 466.003 3.016 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859842 XMQUCQOVTDUVST-HNNXBMFYSA-N 450.944 3.292 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 20097719 GAHKXMWRAMCPJH-XIFFEERXSA-N 490.025 3.428 0 40 JGAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N/N=C/c3ccccc3C(=O)O)cc2)CC1 20240572 HGTNTAYIVYYPPY-MTDXEUNCSA-N 472.545 3.480 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 22381673 GHDIQYXWJFUSPP-UHFFFAOYSA-N 492.458 3.453 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3n2-c2ccccc2)NC(=O)N[C@@H]1C 23909277 NMYQXYQHKLEZOC-MRXNPFEDSA-N 462.506 3.020 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 23955934 SOUJYFVHJDRLOU-HOYKHHGWSA-N 463.563 3.322 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 24354592 LOJGFIZXIHIJAH-KRWDZBQOSA-N 458.580 3.086 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N[C@H]1CCOc2ccccc21 27261753 VZIQHCHPNMIDAD-UZLBHIALSA-N 451.548 3.308 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 30964251 HPIYJNAPYYOTFX-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB C[C@@H](c1cc2ccccc2o1)N(C)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32754490 UTOBJHONHASBJW-IBGZPJMESA-N 455.580 3.100 0 40 JGAB COc1ccc([C@H](CNC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)N2CCOCC2)cc1 32820497 ZZGPMJQTQFIYIS-NRFANRHFSA-N 455.946 3.041 0 40 JGAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)CNS(=O)(=O)c1cccs1)c1ccccc1 32824402 OXJJWOBTNWBYIS-NRFANRHFSA-N 474.560 3.348 0 40 JGAB O=C(NCCc1cccc(O)c1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 60330419 YZPBEFFYAQGDQO-UHFFFAOYSA-N 468.531 3.327 0 40 JGAB COc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C(C)C)cc4)c(N)n3)CC2)c1 67336138 NDAREKBASQPRSQ-UHFFFAOYSA-N 467.595 3.350 0 40 JGAB COc1ccc(C)cc1NC(=O)COC(=O)COc1ccc(I)cc1 72331026 KDQGBWYLGHCHEG-UHFFFAOYSA-N 455.248 3.169 0 40 JGAB CCOC(=O)N1CCN(C(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1 85879613 XPMFPGSJQBWRGC-UHFFFAOYSA-N 499.571 3.265 0 40 JGAB biogenic Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)Nc2c(Br)cc(Cl)cc21 95478336 XCTYTKBLEINPMY-IBGZPJMESA-N 499.716 3.493 0 40 JGAB CCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1cc(OC)c(OC)c(OC)c1 95945931 VIMNVUMRDJMVQI-SFHVURJKSA-N 461.540 3.172 0 40 JGAB COCCCn1c(SCC(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 103065940 PGGFLRNRTDTATD-TVKQPGBESA-N 487.622 3.253 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OC 108026552 VMDHCVJVKFILSI-ZSOIEALJSA-N 479.283 3.329 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222668293 UPOUVRSKCCCREV-HXUWFJFHSA-N 473.639 3.419 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222696247 WZDJHAGGGWRUKQ-KRWDZBQOSA-N 495.592 3.371 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222958552 VYYCVDHDDLGCKT-NRFANRHFSA-N 480.030 3.440 0 40 JGAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153001 YYWOECRZTOJZNB-RPWUZVMVSA-N 463.607 3.186 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223213412 GAGDAXZRAIEUSR-BDTNDASRSA-N 467.610 3.358 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223633614 STKIDRQBSQMMHJ-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CC(C)(C)c1ccccc1OCCNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223698315 XPBBQXQIFXWRNL-UHFFFAOYSA-N 476.595 3.454 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224264117 YHRDVSOSYFDRRA-QFIPXVFZSA-N 497.617 3.006 0 40 JGAB CCCc1ccc(OCCNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(C)S2(=O)=O)cc1 224581696 WOPKAUREPYZNQN-UHFFFAOYSA-N 474.579 3.362 0 40 JGAB COc1cc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c(OC)cc1Cl 224793508 CIYUGIWVJVZXOT-UHFFFAOYSA-N 496.029 3.035 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224873463 OYXJDOUCXQFBTJ-IBGZPJMESA-N 477.602 3.315 0 40 JGAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)s1 225410450 JFLWCMRZSPBJLB-ZDUSSCGKSA-N 459.553 3.178 0 40 JGAB C[C@@H](C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225836925 BGPAWOUOHKWOMI-LBPRGKRZSA-N 484.912 3.481 0 40 JGAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)ccc21 225866160 BGHUVUZHRHJIRO-UHFFFAOYSA-N 468.579 3.441 0 40 JGAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247808733 BIPPHLSJYQCISK-YRXWBPOGSA-N 453.292 3.138 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500357 GCSVYKWFLKEFMJ-ZJSXRUAMSA-N 496.612 3.485 0 40 JGAB CCCOc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1 254832687 HPFIYVAKXFDLJZ-UHFFFAOYSA-N 453.520 3.180 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)cc3)C2)cc1Cl 408635835 HTTCESZLWMMWDY-KRWDZBQOSA-N 466.987 3.464 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408652556 DIRVQARCYMTIPB-AHRSYUTCSA-N 462.502 3.333 0 40 JGAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409208397 BJNIPSUJXUFLRO-KGENOOAVSA-N 481.530 3.124 0 40 JGAB Cc1ccc(CNC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378200 NKVWBKKTXSIUPE-UHFFFAOYSA-N 466.563 3.027 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1cnc3ccccn13)CC2 1549174908 USIAMFPRPNPWIF-XMMPIXPASA-N 459.594 3.405 0 40 JGAB COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)ncnc23)cc1 1370816 XLBJYKLNGQDZSD-UHFFFAOYSA-N 485.566 3.412 0 40 JGAB COc1ccc(-c2nc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)sc2C)cc1 3331153 KVICPHKPQADTEN-UHFFFAOYSA-N 493.632 3.391 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1 3372752 PGXABSNOTHSZDN-HNNXBMFYSA-N 460.442 3.462 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)o2)c1C 8442158 STXGECXVZBZGKM-UHFFFAOYSA-N 482.562 3.469 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)CC1 8614097 PPYOCVGTRBPMQM-UHFFFAOYSA-N 456.564 3.226 0 40 JGAB CC(C)N(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc(Nc2ccccc2)cc1 8708092 RMADEJGRBIDUOS-UHFFFAOYSA-N 480.956 3.272 0 40 JGAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(O)c(I)c2)N3)C1 8722351 SZJNHFHNQLWKCH-HNNXBMFYSA-N 499.330 3.427 0 40 JGAB COc1ccccc1[C@H]1CN2C(=O)CN(CCCn3ccnc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8791851 FLINWPMWWVKSBV-PIKZIKFNSA-N 483.572 3.495 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1 8850948 BEDVJOVOSMNGCR-UHFFFAOYSA-N 487.651 3.230 0 40 JGAB O=C(Cn1nnc2ccccc2c1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 8882682 PFWQITPFSOXINO-UHFFFAOYSA-N 450.502 3.020 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)c1ccccc1 9119865 PYDWJUFRRXINNH-MBSDFSHPSA-N 470.529 3.279 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)c3ccccc3C2=O)cs1 9128328 WNZLVDLMHSDLHS-UHFFFAOYSA-N 463.515 3.362 0 40 JGAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 9508387 PUHPCXMPUMAFNL-SFHVURJKSA-N 456.218 3.272 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N 9541053 CXPATXCHNPQHPC-UHFFFAOYSA-N 453.503 3.236 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O)c1ccc2c(c1)OCCCO2 9584320 QPJCGNKDFTZCBY-WIOPSUGQSA-N 487.503 3.407 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc3ccccc3c2=O)cc1OC 9595519 IZNZDIWWMRNTRZ-IBGZPJMESA-N 475.530 3.248 0 40 JGAB CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccccc1OC 9634012 WUUBYKNIACDHLK-UHFFFAOYSA-N 451.508 3.289 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(C3CC3)nc21 9642969 PPSDOFXUGZJJQG-UHFFFAOYSA-N 471.558 3.175 0 40 JGAB COc1ccc(CCn2c(C)cn3c4c(=O)n(Cc5cccc(C)c5)c(=O)n(C)c4nc23)cc1OC 9829451 HSVWJOOATLSGPA-UHFFFAOYSA-N 487.560 3.074 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)CC2)c(C)c1 10774054 XTLFEUASOMJKAB-UHFFFAOYSA-N 497.661 3.434 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11906916 WLVVORFNIOPEDJ-LJQANCHMSA-N 454.552 3.237 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(OC)c(OC)c(OC)c1 12515522 FGEFLCXXJNYCDK-NRFANRHFSA-N 486.546 3.366 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1C 12775932 QBSURGSBEQIKAV-UHFFFAOYSA-N 484.359 3.055 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCC1 12812052 BMOORKWQPRBQTO-ASXFNGKXSA-N 490.622 3.110 0 40 JGAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)c3ccc(CCNC(C)=O)s3)[nH]c2c1 12815527 UGPKGRUEKOHILT-UHFFFAOYSA-N 494.664 3.356 0 40 JGAB CC(=O)Nc1cccc([C@@H](C)NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 12986170 ZHMYUGNPOSYQTE-OAHLLOKOSA-N 498.527 3.441 0 40 JGAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13073499 UILHOQPQUIWNHN-UHFFFAOYSA-N 450.582 3.054 0 40 JGAB O=C(CSc1nnc2n(Cc3c(F)cccc3Cl)c3ccccc3n12)N1CCOCC1 13084175 MGRLVFJEMGBACB-UHFFFAOYSA-N 459.934 3.476 0 40 JGAB O=C(NCc1ccco1)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502440 YSGSXXQJRGBIDM-MBSDFSHPSA-N 479.562 3.151 0 40 JGAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13507037 OPHNDTSNDCUNGM-VWLOTQADSA-N 497.592 3.325 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508764 UKJQDGAVVLKXFH-VWLOTQADSA-N 475.524 3.103 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 13670500 UPHBNWVFWRFPQH-QFIPXVFZSA-N 466.515 3.377 0 40 JGAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)O)nnc23)COC(C)(C)C4)cc1 13774945 LDZPWBJDLBPPKN-UHFFFAOYSA-N 456.549 3.431 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2N2CCCC2)cc1 15933600 AKKCBDMGPGSWFT-UHFFFAOYSA-N 468.535 3.037 0 40 JGAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)CNC(=O)c2ccccc2)c1 15958141 YVCZOGRZHLJHNX-LJGDZFJRSA-N 452.551 3.329 0 40 JGAB biogenic O=S(=O)(Cc1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1 15987590 XWIMHELCLUIMPJ-UHFFFAOYSA-N 498.996 3.338 0 40 JGAB Cc1ccc(CCP(=O)(CCc2ccc(C)[n+](C)c2)CCc2ccc(C)[n+](C)c2)c[n+]1C 16291439 NXTRHDYKDQRVHU-UHFFFAOYSA-N 452.603 3.476 0 40 JGAB CCNc1nnc(SCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 18663085 WRRPAIMUHXZNJQ-UHFFFAOYSA-N 490.076 3.029 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(NC(C)=O)c1 20007351 PPZHXTUQVNUKHR-JOCHJYFZSA-N 481.574 3.490 0 40 JGAB CCc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 20610642 BHVPLKSEPWQILE-BTYSJIOQSA-N 486.616 3.094 0 40 JGAB biogenic Cc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 22225991 OWWQOEQLSWBMSV-LADGPHEKSA-N 450.583 3.429 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 22271638 PMECYQIZNXXAGA-QHCPKHFHSA-N 482.558 3.400 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 23538160 KOSJZJAAWUFKOU-UHFFFAOYSA-N 457.596 3.252 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)NC(=O)N[C@H]1c1cccs1 25111503 CTAPHCQTMVLSKW-YJBOKZPZSA-N 462.911 3.120 0 40 JGAB Cc1nc(COc2cccc(/C=C/C(=O)NCCCN3CCN(c4ncccn4)CC3)c2)cs1 32333945 UTTQIQDUQWCZAU-BQYQJAHWSA-N 478.622 3.162 0 40 JGAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)N1CCc2ccccc21 32615654 VMZFUFZXCMCVJZ-UHFFFAOYSA-N 479.587 3.007 0 40 JGAB COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32888447 AOWZWJQVDFNBFF-NRFANRHFSA-N 469.534 3.004 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 32937142 AQICJUAMIGQRAR-MRXNPFEDSA-N 464.547 3.481 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5[C@@H]4Sc4[nH]c(=O)sc4C5(C)C)[C@H]3C2=O)c1 35074964 BDISPWOVMPBCEX-RBQNZQIVSA-N 483.615 3.003 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44871888 BVOFVVCHXUKQCI-QGZVFWFLSA-N 480.030 3.415 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C 56896346 NPUBFXAOOHMWCB-DEOSSOPVSA-N 466.607 3.240 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945360 NRJFGNDOQUAAAL-JOCHJYFZSA-N 466.969 3.229 0 40 JGAB CCCn1cc(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337807 BEXKTSBYXJLZHL-UHFFFAOYSA-N 480.034 3.084 0 40 JGAB COc1ccc(C)cc1-n1ccc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3ccc(C)cc3)C2)n1 68837339 UGSILOSLTXWXRV-HXUWFJFHSA-N 482.606 3.328 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 70014123 YSQMBMNELMZUCX-RPWUZVMVSA-N 483.572 3.438 0 40 JGAB O=C(CSc1nnc(NC(=O)c2cc(-c3ccco3)on2)s1)NCc1ccc2c(c1)OCO2 70635133 PEBYAKODTSYCSV-UHFFFAOYSA-N 485.503 3.176 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)cc1 72321413 SAYFGGUDFYGMAA-SHQCIBLASA-N 478.520 3.477 0 40 JGAB biogenic,in-vitro CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)Nc1ccccc1OC(F)F 96794398 VMRWZFYHYBQLGS-NQCMFCOISA-N 492.569 3.436 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C(C(=O)Nc1ccccc1)=NN2c1ccccc1OC 100947141 MMGRKZZHYXNAEZ-GMAHTHKFSA-N 470.485 3.077 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](SC(=S)N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 215761303 FVIRNAZDCCUBMD-OAQYLSRUSA-N 483.615 3.370 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222392720 ZPHBSLLIAYQWOP-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222393625 TUDPILWTBZQKRW-QFIPXVFZSA-N 495.592 3.371 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 222783831 NMPKUXLIEDNJRR-UHFFFAOYSA-N 499.633 3.352 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223079649 CCIYNBGLQHBTJQ-HSZRJFAPSA-N 481.618 3.468 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223125391 PEBXPRDSDDTYSG-GOSISDBHSA-N 495.592 3.373 0 40 JGAB Fc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223151666 LAJHLPAFVMOXCC-DHIUTWEWSA-N 451.571 3.316 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223533947 ZHZSNBRSEBELOQ-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccc(Cl)cc4)no3)s2)c1 225073564 TZNBWPMPEQOJBY-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225460536 QYNNPACZPNGUFB-KRWDZBQOSA-N 466.003 3.048 0 40 JGAB COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)s2)cc1 225737947 NYIXYSJZXAKTAR-UHFFFAOYSA-N 474.549 3.118 0 40 JGAB CCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1 225918153 GOCJBHKBYCDMBN-UHFFFAOYSA-N 459.495 3.336 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@@H](N(C)S(=O)(=O)Cc4ccccc4)CC3)cn2)n1 257219319 DGJYRLFMFSCJLK-HSZRJFAPSA-N 481.622 3.341 0 40 JGAB O[C@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2cccc(OCCN3CCCCC3)c2)C1 257335358 YJVBICHFJGBJHF-LJAQVGFWSA-N 478.681 3.310 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408609423 SVHVXOCLXUJQGH-UHFFFAOYSA-N 456.520 3.421 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)cc3)CC2=O)c1 408649235 ZQGRAPLKRVAJJT-VSDWSMLSSA-N 474.513 3.499 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@H]2C1 408682967 LZTDFMJLKGLPCE-UNMCSNQZSA-N 473.529 3.257 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2c(c1)OCO2 408703981 HUHXXTRRMYUZNQ-UHFFFAOYSA-N 499.545 3.123 0 40 JGAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 409199363 CLXVTRGZQGURDH-PBJWJZLWSA-N 491.303 3.383 0 40 JGAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 585281775 ARAXQFDAANLPTF-DPPGTGKWSA-N 470.585 3.453 0 40 JGAB Cc1ccnc(NC(=O)CN(C)Cc2cccc(CN(C)CC(=O)Nc3cc(C)ccn3)c2)c1 590941518 SNYKCRDPZYQMNR-UHFFFAOYSA-N 460.582 3.234 0 40 JGAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N=2 631465 LEFWFZFSTNPKCO-JKALPCAWSA-N 454.573 3.257 0 40 JGAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1F 665286 KTYCYNZCQOXLAQ-UHFFFAOYSA-N 466.126 3.268 0 40 JGAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 880001 CSBZMUXAIGJBAT-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB COc1cc([C@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC 1091184 UNZPAOVAEKZJQY-HSZRJFAPSA-N 455.536 3.289 0 40 JGAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4cc(C)cc(C)c4)c(S)nc1=O)N(C)CC3)OCO2 1321565 MYDLFEGBHZPJQH-IBGZPJMESA-N 467.547 3.158 0 40 JGAB biogenic C[C@H]1CCc2c(sc3nc(CN(C)CC(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c(=O)c23)C1 2649763 ZEYINSSQVBFRQA-INIZCTEOSA-N 481.622 3.017 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1C(=O)c1ccc(Cl)cc1 3215943 XPSLZBSNEDXNCF-UHFFFAOYSA-N 480.904 3.305 0 40 JGAB O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NC(=O)[C@@H]1COc2ccccc2O1 3373693 MUADOQIPDWLFBT-QFIPXVFZSA-N 460.486 3.143 0 40 JGAB O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)C4CCCCC4)c(=O)n2C3)c1 4236325 HQFCOZBQTJXUNR-OXJNMPFZSA-N 463.534 3.325 0 40 JGAB biogenic,in-vitro COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccc(Cl)cc4)ccc3c2=O)cc1OC 4792919 RSHSIVSKSJSLDC-UHFFFAOYSA-N 479.920 3.322 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 8687179 PEXJTXSFWBIDKW-GUYCJALGSA-N 486.377 3.420 0 40 JGAB COCCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccccc1Cl 8735765 ZOZTWFJBVLXKHO-UHFFFAOYSA-N 496.014 3.013 0 40 JGAB COc1cc(/C=C/C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc(OC)c1OC 8822267 WVRKCZPSRIWWMB-VOTSOKGWSA-N 490.563 3.217 0 40 JGAB O=S(=O)(CCc1ccccc1)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 9006081 IGDXJNSNDPVJCN-OAQYLSRUSA-N 464.996 3.412 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9090100 GWKAIQCXKRFEEJ-GOSISDBHSA-N 459.550 3.326 0 40 JGAB COc1ccc2c(c1)c1c(c(=O)n(-c3cccc(C)c3)c(=O)n1Cc1cc(=O)n3ccccc3n1)n2C 9153731 CJIARDDHAKIWFT-UHFFFAOYSA-N 493.523 3.017 0 40 JGAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1ccc(F)cc1 9218395 FIOZADJISBMHCX-UHFFFAOYSA-N 492.550 3.440 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CSc3nnc(N)s3)[C@@H]2c2ccccc2)cc1 9227627 JXMFHSKBYAQNIU-IBGZPJMESA-N 489.648 3.143 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1(CC(=O)NC(C)(C)C)CCCC1 9254181 RSXIRVUODALBFG-UHFFFAOYSA-N 465.978 3.145 0 40 JGAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9335666 DNRCAGLWGLOZNT-UHFFFAOYSA-N 458.536 3.234 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)c1 9462701 BUNMTFGWJQRYFK-UHFFFAOYSA-N 498.565 3.357 0 40 JGAB CCn1c(SCC(=O)NCc2ccco2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9491643 NUKKWWSLAFKXFL-UHFFFAOYSA-N 462.597 3.232 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cnc(SC)n1-c1ccccc1 9634652 SNBAHVAAFXXQAL-UHFFFAOYSA-N 452.536 3.466 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747572 KGLCWRZRDAWNJO-NRFANRHFSA-N 492.041 3.139 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9791159 SFBHCGLHFMVMCB-HXUWFJFHSA-N 464.543 3.350 0 40 JGAB Cc1cc(C)c2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1 10187111 BICATAXCRXUHQW-GOSISDBHSA-N 490.676 3.477 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1C 10329662 ZMVHCKWAPVQOMJ-ZDUSSCGKSA-N 454.932 3.237 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)N1CCO[C@H](C)C1 10609080 VNUVCMIEVHGCII-JOCHJYFZSA-N 480.609 3.047 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCc3ccc(OC(F)F)c(OC)c3)CC2=O)c(OC)c1 11834441 CWQGTDHXLUGEJT-AWEZNQCLSA-N 451.422 3.410 0 40 JGAB O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1)NCCc1ccccc1 12630519 MXTZYYLDYOBJHW-QFIPXVFZSA-N 472.570 3.083 0 40 JGAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)[C@H]2CCC(=O)N2)cc1 12649854 XOUYFUQKZSEUQZ-VWNXMTODSA-N 471.513 3.348 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 12703491 XEMSJOUJNKGMOJ-LJQANCHMSA-N 467.551 3.173 0 40 JGAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1 12710105 LHJJPSANVSAGET-UMSFTDKQSA-N 487.597 3.303 0 40 JGAB CC(C)CC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 12753340 UOWCHDKIOLPFLU-UHFFFAOYSA-N 468.211 3.091 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2 12781115 DMWFSRGGULSZBS-SELVFMLMSA-N 474.623 3.492 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccc(OC)c(OC)c2)c1 13058508 YHMLFIALEDFXJE-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB 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40 JGAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1C[C@H]1CCCO1 893263 ZEPADLLWURPNBF-QPPBQGQZSA-N 474.565 3.314 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 903429 DKGLBCHNGZGGPQ-FQEVSTJZSA-N 468.533 3.247 0 40 JGAB COc1c2c(cc3c1[C@H](c1c(O)nc(S)n(-c4ccccc4Cl)c1=O)N(C)CC3)OCO2 1320976 AMTIHLRXBJFTRO-QGZVFWFLSA-N 473.938 3.195 0 40 JGAB biogenic Cc1sc(NC(=O)CCCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C 2062020 VNTKNIKRQAKGPF-UHFFFAOYSA-N 450.586 3.379 0 40 JGAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCC(C)CC3)n1-c1sc3c(c1-2)CCCC3 2445945 HARKKGDAHSRFMW-UHFFFAOYSA-N 455.613 3.428 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 2660558 SYYUHXKSXKPDND-NRFANRHFSA-N 469.950 3.193 0 40 JGAB CCOc1cc(/C=C2/N=C(S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O 3273146 PGMDZTMNDOBGFY-SFQUDFHCSA-N 450.520 3.262 0 40 JGAB C[C@H](OC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1 3333077 GLAIQKMHSKEZBZ-NSHDSACASA-N 486.739 3.063 0 40 JGAB CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2Cc2ccco2)cc1 6088788 DOUPKSQAVZMTOV-UHFFFAOYSA-N 497.602 3.366 0 40 JGAB CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc(F)cc4F)cc3C(=O)N2C1 8299908 XAMZHPZQAZMAOI-YWZLYKJASA-N 485.487 3.174 0 40 JGAB biogenic,in-vitro COc1ccc(OC)c([C@@H]2CCCN2CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 8719365 QAMJENZNOFMQKE-KRWDZBQOSA-N 451.445 3.013 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 8720288 VLDFZIDERLZWOH-UHFFFAOYSA-N 480.521 3.444 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 8791686 XMLKRHTXDCOGTH-PUOQJECOSA-N 456.546 3.238 0 40 JGAB biogenic CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1 9110262 UNSQNCJTYLTPRN-INIZCTEOSA-N 463.513 3.271 0 40 JGAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Br)cn4)n3N)[nH]n2)cc1 9447732 ONZIRJNICJRCMR-UHFFFAOYSA-N 485.371 3.246 0 40 JGAB Cc1ccc(Cn2c3cc(=O)n(N4CCOCC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)cc1 9482859 ZMEPCQAPZBIJST-UHFFFAOYSA-N 487.585 3.197 0 40 JGAB O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc(F)c(F)c1 9500155 LUHAPLNIZNFVOK-UHFFFAOYSA-N 485.512 3.080 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2nc(-c3cc(C)n(C)c3C)cs2)cc1 9517033 MSHLUDGCDYDAHV-CYBMUJFWSA-N 475.596 3.029 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Nc2ccccc2N2CCOCC2)ccc1C 9539714 PNOBVZDIJICTCA-IBGZPJMESA-N 474.627 3.301 0 40 JGAB O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1Sc1ccccc1 9545021 FIMMHOWCVVCNQH-UHFFFAOYSA-N 461.499 3.023 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O 9592579 BRRXDWXEKGZWDS-UHFFFAOYSA-N 480.521 3.149 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9713595 DTVDEKWSJNDNSG-UHFFFAOYSA-N 499.589 3.014 0 40 JGAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9724036 NIBBHVXTTIAJBQ-SANMLTNESA-N 491.569 3.202 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2Cl)cc1 9745285 CYXQQMUHMZZCAF-LJQANCHMSA-N 478.014 3.014 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)n1 9834772 FFLWQOLQDGPMKA-JOCHJYFZSA-N 469.452 3.074 0 40 JGAB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2F)ccc1OCC(=O)N1CCCCC1 9884038 MTNCWRXWAKCIGJ-UHFFFAOYSA-N 458.486 3.411 0 40 JGAB CSc1nc2nc(C)c(CC(=O)NCc3ccc(NC(=O)c4ccco4)cc3)c(C)n2n1 11146749 IISIDJPQUJJLNM-UHFFFAOYSA-N 450.524 3.167 0 40 JGAB O=C(NCCc1nnc2ccccn12)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 11547135 SNOWFGSKWYLYJH-UHFFFAOYSA-N 455.927 3.156 0 40 JGAB CCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OC1CCCCC1 12137747 FJBIWKGTGFRZDM-GOSISDBHSA-N 481.387 3.445 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3nccn3C)CC2)cc1C 12574512 WPPYXVWIZSXOCM-HSZRJFAPSA-N 466.607 3.343 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 12584674 VEHZUZNLRNKUJJ-UHFFFAOYSA-N 479.967 3.349 0 40 JGAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12727589 GGPHVDLCCLSCQH-DEOSSOPVSA-N 456.498 3.042 0 40 JGAB Cc1nc2cc(NC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCCO4)C(C)C)ccc2o1 12762293 VXVRHCWNWAMPFQ-NRFANRHFSA-N 459.524 3.239 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccncc2)CC1 12786324 UJRABELUWCOBSC-UHFFFAOYSA-N 485.009 3.275 0 40 JGAB COc1cccc(-n2ccnc2S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 12802259 JOZMRAOTELLBCD-OAHLLOKOSA-N 460.581 3.251 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(OC(F)(F)F)cc1 12812700 KQBQFMYIFGTXLN-SFHVURJKSA-N 474.457 3.298 0 40 JGAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cs1 12879415 HFPLFCIPSXJDLU-ROUUACIJSA-N 483.546 3.221 0 40 JGAB O=C(COc1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036780 JLMJRWWEBZACQD-UHFFFAOYSA-N 465.517 3.091 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2cccc(OC)c2)NC(C)=O)CC1 13085132 FPWCRAXQASFMJH-DEOSSOPVSA-N 466.582 3.118 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)c1 13085572 AODIZXSPZDOWKD-UHFFFAOYSA-N 494.577 3.054 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 13128987 BSAYEKYRKJDUPX-UHFFFAOYSA-N 481.574 3.322 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686645 LVDZSYYVNMDFJS-NZQKXSOJSA-N 487.622 3.396 0 40 JGAB Nc1nc(COC(=O)C[C@H]2Sc3ccccc3NC2=O)nc(Nc2ccc(Cl)cc2)n1 14245535 OCBOBIYYBYGPEY-OAHLLOKOSA-N 456.915 3.397 0 40 JGAB O=C(CN1CCC(NC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1)Nc1ccccc1 14847389 JVUMGECVRCHYCA-UHFFFAOYSA-N 478.980 3.383 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 18046452 PPYSKOKRBSERID-QHCPKHFHSA-N 477.492 3.018 0 40 JGAB CCOC(=O)c1c(CN2CCOCC2)n(C)c2ccc(OC)c(S(=O)(=O)c3ccccc3)c12 19881267 DFXLBFCPYZIDAX-UHFFFAOYSA-N 472.563 3.029 0 40 JGAB COc1cccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308374 ARWYXXRQSJOAPE-QHCPKHFHSA-N 464.518 3.078 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20453576 KQSDUWCAESKILX-UHFFFAOYSA-N 495.395 3.416 0 40 JGAB O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)NCc2cccs2)c1 22283581 CBKRPCTWYCFZLO-UHFFFAOYSA-N 454.577 3.466 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 22851667 NMEGYFSNIPBEMU-DEOSSOPVSA-N 495.601 3.266 0 40 JGAB CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 24748331 CCFJRYYNZIUYQQ-UHFFFAOYSA-N 453.564 3.058 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 28968421 NXGJXGVFNIWWAQ-INIZCTEOSA-N 462.453 3.403 0 40 JGAB CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN3CCOCC3)C[C@H]2C(C)C)cc1 30880012 VGIITNFAQMUXTG-GNKBHMEESA-N 498.668 3.068 0 40 JGAB biogenic,in-vitro Cc1nc2c(C(=O)NCCc3ccc(F)cc3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616106 NROWJSPDPPBCSM-GOSISDBHSA-N 482.537 3.471 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 32636375 PBPIZOLYRBVEPI-QGZVFWFLSA-N 489.619 3.078 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(Cc2ccco2)C2=CCCCC2)C1=O 32736552 YRVXTJMPWCRSER-XMMPIXPASA-N 451.479 3.262 0 40 JGAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 33557991 JQQMZQXXGAJCBJ-UHFFFAOYSA-N 489.613 3.473 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2)c1 33733193 IEJKPZGGFMQSEK-UHFFFAOYSA-N 480.586 3.480 0 40 JGAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939931 BPXMWJCHWMBBHC-UXSJRDHYSA-N 498.967 3.235 0 40 JGAB Cc1ccccc1OCC(=O)Nc1ccccc1OCc1cc(=O)n2c(ncn2CC(C)C)n1 41076918 ZNCPKERIVALRMI-UHFFFAOYSA-N 461.522 3.452 0 40 JGAB O=C(CCn1ccc2cc(Br)ccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 41105536 SDYTWLNMTOSFNH-UHFFFAOYSA-N 494.386 3.466 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415821 FJBJQMCUEIAEEO-XMMPIXPASA-N 470.614 3.207 0 40 JGAB C[C@@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC(=O)NCc2ccc(Cl)cc2)C1=O 58246319 VRDBETKJEOZOQB-IBGZPJMESA-N 455.820 3.322 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3cc(C)ccc32)cc1 64986339 LLWLKPZSJMOSMK-HSZRJFAPSA-N 452.532 3.276 0 40 JGAB COc1ccc(-c2cc(N3CCC(NC(=O)Cc4ccc(OC)c(OC)c4)CC3)[nH]n2)cc1 98212752 YPCUBHPEBZTSIE-UHFFFAOYSA-N 450.539 3.430 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 111886860 YHQHPRTWRLRUSO-JOCHJYFZSA-N 488.496 3.093 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222390566 RLBURNIBBOUFRC-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222474382 OZJUZYJHXZWYHK-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222640040 PJEMUUBOEVOGSS-QGZVFWFLSA-N 480.030 3.438 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)cc1OC 224727894 KSWAYRRNVTWXDH-UHFFFAOYSA-N 485.400 3.329 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225057224 WUBOUWHOIFSBNW-UHFFFAOYSA-N 453.973 3.438 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1OC 225291860 MKDQLIUXKHEJGW-DHIUTWEWSA-N 465.579 3.499 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1F 225626340 YAFZAFGQBNUDEC-HXUWFJFHSA-N 454.589 3.429 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 225711053 XQDXERAFPQMCPU-HRAATJIYSA-N 461.584 3.407 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1 225998395 XEQKZKMDPPNFSO-UHFFFAOYSA-N 493.651 3.207 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2c(F)cccc2Cl)cc1 226024302 OYDQEYQRQWRSCK-UHFFFAOYSA-N 498.005 3.005 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 226847212 SROITKSJVCPXIX-PMCYKGPXSA-N 471.509 3.045 0 40 JGAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)Cn4ncc5ccccc5c4=O)C3)o2)cc1 257234933 GVQWQWHOGGMGPW-HXUWFJFHSA-N 458.518 3.390 0 40 JGAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)COc2ccc(CN3CCOCC3)cc2)n1 257264006 LSLBNPGQSJUBAX-DEOSSOPVSA-N 461.566 3.150 0 40 JGAB CN(CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1)C1CCCC1 257282351 OTKIEJWZAODGCW-CVDCTZTESA-N 478.033 3.059 0 40 JGAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@H](Cc3[nH]ncc3S(C)(=O)=O)C2)c1 257342600 ZPKKZNMWSLVBFZ-MRXNPFEDSA-N 469.567 3.055 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(CN4CCCC4)c3)C2)cc1 260892516 ZIBNDHVPBDOKJO-QHCPKHFHSA-N 455.624 3.308 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1 408655980 DXGXDAJXUMIJAV-RTOPAQNCSA-N 477.517 3.366 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1 408669333 VZNGHMDXGYUXAZ-ZCFIWIBFSA-N 495.102 3.763 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)c(OC)c1 408680451 GHGZDFOEHCQBQM-LJQANCHMSA-N 476.533 3.498 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 409155288 IFGUFNHMLLMQIR-INIZCTEOSA-N 453.568 3.192 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1ccnc1 585281796 RSAMLTQSAVZRDY-AREMUKBSSA-N 485.556 3.061 0 40 JGAB O=C1CN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594448 ATUBNPSQBDBBQU-NRFANRHFSA-N 481.549 3.199 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 921069 MFHGFJCREOMLMW-UHFFFAOYSA-N 488.587 3.105 0 40 JGAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3215861 WVPUURAPDOYNSE-DENIHFKCSA-N 490.025 3.117 0 40 JGAB Cc1nc2cc(C(=O)OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)ccc2n1-c1ccccc1 4013264 LCBMAJNXSYTCCR-NRFANRHFSA-N 483.590 3.162 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(Br)c3C)CC2)c(C)c1 8397230 YMYOSIXKHUAJSH-UHFFFAOYSA-N 497.459 3.111 0 40 JGAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601383 IWIRYMYSIQKKKK-HXUWFJFHSA-N 478.542 3.016 0 40 JGAB Cc1cc(C)c2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(C)c2c1 8878914 SIVDNGUKDATODD-UHFFFAOYSA-N 453.564 3.442 0 40 JGAB COCCNC(=O)NC(=O)CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8985461 JSNVDUCTLQKHJQ-UHFFFAOYSA-N 455.946 3.097 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1Cl 9152077 RSQNRZGFRRQRDZ-UHFFFAOYSA-N 464.956 3.284 0 40 JGAB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4c(ccc5ccccc45)N(C)C3)C2=O)cc1OC 9433913 UAQSKRLBAFBWQW-HHHXNRCGSA-N 473.529 3.157 0 40 JGAB COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519095 BNCJJTLANQTDTE-KRWDZBQOSA-N 461.522 3.123 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@H](c1ccco1)N(C)C 9671842 UPBMFSDDHAAVBD-OAQYLSRUSA-N 469.563 3.072 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 9745761 YKIGAWAVIBFTFP-HXUWFJFHSA-N 473.595 3.000 0 40 JGAB COc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9746131 WQMXLFGMEXWXPX-OAQYLSRUSA-N 487.622 3.309 0 40 JGAB O=S(=O)(c1cccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1)N1CCOCC1 9911343 SEWAZUHGWYGKQJ-UHFFFAOYSA-N 497.602 3.295 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)cc1 9973729 JRNLWXYCQIQWPY-GOSISDBHSA-N 460.552 3.220 0 40 JGAB COc1cc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)ccc1O 10294967 ZSICBXXSMVJEMJ-KRWDZBQOSA-N 468.271 3.007 0 40 JGAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)N1CCCC1 11497529 SBSAPJIXMKEIQS-HNNXBMFYSA-N 450.944 3.333 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(OC(F)(F)F)cc3)C2=O)cc1OC 11590779 SFTWYWZDLSBNEJ-HXUWFJFHSA-N 467.400 3.008 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccco2)c1N 12472688 CHFXUQXSQYMXAD-HXUWFJFHSA-N 493.520 3.261 0 40 JGAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3ccccc3OC)CC2)cc1 12588991 NKBPUATUJSJSCH-UHFFFAOYSA-N 453.568 3.364 0 40 JGAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1)CC2 12661501 HQVCZOAITORHHG-HNNXBMFYSA-N 467.547 3.193 0 40 JGAB biogenic CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12770940 XZSNODWOLKKHPT-HXUWFJFHSA-N 488.025 3.033 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nnc1SCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 12786748 LYHISGXTBSTDTQ-UHFFFAOYSA-N 458.569 3.202 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nnnn1-c1cccc(C)c1C 12800310 CQYHZMWEJBIUBN-UHFFFAOYSA-N 489.399 3.197 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 12848370 OHRVDGHXAHOLER-JBEBIEQOSA-N 496.530 3.418 0 40 JGAB CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 12916504 XJZYLHDLKBMKCM-UHFFFAOYSA-N 478.014 3.468 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2)cc1 13037917 MLPSHOUJXISDCI-UHFFFAOYSA-N 487.622 3.149 0 40 JGAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C2=O 13062154 HBUSDVNGHXAHQX-UHFFFAOYSA-N 497.061 3.131 0 40 JGAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 13109673 ZKIDJHYAZGCJAQ-UHFFFAOYSA-N 488.543 3.304 0 40 JGAB CCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 13115325 ITCIWGWKJRUOJL-MRXNPFEDSA-N 473.624 3.279 0 40 JGAB CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)c(OC)c2)N2CCOCC2)cc1OCC 13121574 AHQDMWOVFIFJSK-FQEVSTJZSA-N 458.555 3.305 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509181 LFSRWZMXEHXJLQ-RUZDIDTESA-N 491.523 3.116 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686336 HAHPSBIWSXDZDU-FQEVSTJZSA-N 482.002 3.290 0 40 JGAB Cc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(N)=O)cc5)CC4)c23)cc1 14242022 PGWLBIIBCKWBMM-UHFFFAOYSA-N 493.614 3.277 0 40 JGAB C[C@@H](NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 14246243 IEHSDVCMAIWWJW-MWTRTKDXSA-N 455.605 3.220 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 15520182 KJTJXLMPFLWFOT-MRXNPFEDSA-N 490.434 3.439 0 40 JGAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16035622 KUIVDPOJMMUWSD-DNQXCXABSA-N 457.574 3.262 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1 16575324 BHRCKHYVSOPCPN-UHFFFAOYSA-N 484.622 3.387 0 40 JGAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 17701801 BALKVWRFJGOTKO-FQEVSTJZSA-N 452.580 3.172 0 40 JGAB CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(C(N)=O)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18062262 GWQUOVSOHSQISO-ACRUOGEOSA-N 453.495 3.189 0 40 JGAB COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1 20171919 DCNAPIBIORXXSU-UHFFFAOYSA-N 480.546 3.150 0 40 JGAB O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 20518488 MJDSHRGHVMEKTK-XWAFYUISSA-N 450.438 3.010 0 40 JGAB CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3cc(OC)ccc3s2)c1 22998374 RWTXCQNRTLRIJQ-UHFFFAOYSA-N 489.619 3.078 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3noc(-c4ccsc4)n3)c12 23006763 HYSRAZINXPFADE-OAHLLOKOSA-N 499.574 3.445 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(CN3CCN(Cc4cccc5ccccc45)CC3)C2=O)c1 23475251 LLBRHMXYXOWQKO-HHHXNRCGSA-N 458.562 3.391 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 23873258 PRRTVWHQFZGONK-SHQCIBLASA-N 477.561 3.445 0 40 JGAB Cc1nn(C)c2ncc(NC(=O)c3ccc(S(=O)(=O)NCCc4cccs4)cc3)cc12 24790876 VVVLUOBVVYEMCE-UHFFFAOYSA-N 455.565 3.112 0 40 JGAB Cc1cccc(CN2CCN(C(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)CC2)c1 29700929 VJNATBLHYCACHC-UHFFFAOYSA-N 487.530 3.012 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)CC1 67319893 ZLNHTDXHUCSRRU-UHFFFAOYSA-N 483.638 3.242 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c1 67695040 UTPDTJGWVVYJGG-UHFFFAOYSA-N 476.558 3.487 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)N1CCCc2ccccc21 96794412 DPIJZWPZVRVYHE-ALZGGJCBSA-N 466.628 3.175 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 103527455 AHCFMHQXOHBPPB-ZRNYENFQSA-N 480.318 3.055 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 169293703 WJGZXCDXWQBGNK-BILGYAHESA-N 466.534 3.256 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 222802703 WAAUSEBWJWYSEM-SFHVURJKSA-N 478.958 3.260 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223214036 AYSMRVCOEMHBKC-JOCHJYFZSA-N 485.581 3.298 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223334754 HUZVJPKOOACSDS-CQSZACIVSA-N 473.580 3.428 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223633930 CYHDMOPZALLABC-GOSISDBHSA-N 495.592 3.373 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224369057 KPAQGAAGJMQXTO-HXUWFJFHSA-N 498.020 3.497 0 40 JGAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(OC)c(C)c1 224554492 JANFVJVNYJMASN-JOCHJYFZSA-N 490.622 3.233 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224661864 UDPZWPWUGZEVTA-HXUWFJFHSA-N 481.618 3.404 0 40 JGAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOCc1ccccc1)S(C)(=O)=O 224760364 ZVLQNZPEIZXAAB-UHFFFAOYSA-N 454.976 3.228 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1C)S(C)(=O)=O 224768032 YUWIUQZDYUBUDA-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224985083 UZMROMCDEXLROY-WOJBJXKFSA-N 459.612 3.093 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225405372 BMUWVPQZPNLVQV-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1ccc(OC)c(OC)c1 225699825 WAEIMIXGLMYCMA-HXUWFJFHSA-N 464.584 3.006 0 40 JGAB COC(=O)C1CCN(CN2C(=O)[C@]3(S[C@@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 226756820 GJHXIKGLHYTJQO-IVCQMTBJSA-N 483.565 3.336 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)c1 408594384 QEEODTAIHINASI-CQSZACIVSA-N 498.985 3.414 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 408655151 LARBMLIGRFFGQV-AWEZNQCLSA-N 464.396 3.027 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 409023402 VAEQRDXMQBVDEE-UHFFFAOYSA-N 464.971 3.337 0 40 JGAB CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N(CC(=O)OC)C2=S)cc1 409055717 PLSRTVAXLYDTTF-WQRHYEAKSA-N 470.547 3.422 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)C[C@H](C)CC1=Nc2ccccc2S(=O)(=O)N1 575616580 RZBSEOGGHNFWPE-OAHLLOKOSA-N 459.524 3.005 0 40 JGAB Cc1ncsc1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1 585287457 XEMNSLJFOUKPGA-QHCPKHFHSA-N 461.559 3.283 0 40 JGAB CN1CCOCCCCC2(CCN(C(=O)c3csc(N)n3)CC2)COc2ccccc2C1 643579745 IWQWGIQCTGVOQY-UHFFFAOYSA-N 458.628 3.659 0 40 JGAB Cc1cc(CN2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)ccc1F 1549168010 SGABHWCTGOTVRD-XMMPIXPASA-N 465.569 3.195 0 40 JGAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1c(F)cccc1Cl 645088 KURDWAIPGATOGK-KRWDZBQOSA-N 459.952 3.351 0 40 JGAB Cc1c(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 953340 MDMSJQVAZRPBTH-HXUWFJFHSA-N 488.997 3.320 0 40 JGAB O=C1CNC(=O)N1C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1104302 NVLRYOWERWTVGG-LBPRGKRZSA-N 481.144 3.232 0 40 JGAB CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc1OC 2397159 IIEYGXHKFIVUPD-NDENLUEZSA-N 469.950 3.101 0 40 JGAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OCC(N)=O)cc1)N(CCCOC(C)C)C3=O 2401565 OAAZOHWEVAUQST-HSZRJFAPSA-N 464.518 3.326 0 40 JGAB C[C@H](OC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ncc(Cl)cc1Cl 3449367 GZKNBKSMYJUIPM-ZFWWWQNUSA-N 450.322 3.350 0 40 JGAB COc1ccc(NC(=O)c2cn(C3CC3)c3cc(N4CCN(C(C)=O)CC4)c(F)cc3c2=O)cc1 8747050 DQZDXPKIMPQSHF-UHFFFAOYSA-N 478.524 3.405 0 40 JGAB COc1cc([C@H]2N=C(O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1O 8919594 KPHSPVFYASEKQB-HNNXBMFYSA-N 471.320 3.484 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1 8994670 IVKLUCYSJKFJSU-UHFFFAOYSA-N 462.525 3.327 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9006042 GFDUSQJGZLNZBJ-NRFANRHFSA-N 496.994 3.246 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc2c(c1)OCCCO2 9051612 KVDOMZLVKCDTBV-QHCPKHFHSA-N 483.565 3.343 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccc1 9134836 DHQLVJQJRZPBDF-HMFYCAOWSA-N 475.586 3.396 0 40 JGAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 9306873 DUWZOZBXTVMBMU-UHFFFAOYSA-N 471.579 3.252 0 40 JGAB COc1ccc(CCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 9492954 XQKKYLRFUMBTSP-UHFFFAOYSA-N 474.579 3.374 0 40 JGAB COc1ccc(C2=NN(C(=O)COC(=O)CNC(=O)c3ccc(C)cc3)[C@@H](c3ccco3)C2)cc1 9546019 HORMKRPBFYJKTK-JOCHJYFZSA-N 475.501 3.248 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9546710 HBUHRUHYHQUICM-GOSISDBHSA-N 468.934 3.110 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c2ccccc2O1 9549054 XLXSHRKBCCVDMK-WXVAWEFUSA-N 498.583 3.438 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 9589399 QUGKPIKQROIRCP-UHFFFAOYSA-N 483.637 3.398 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1[C@H](C)c1ccccc1 9748386 PTWWKWCQGRWXFA-CLYVBNDRSA-N 497.559 3.340 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2cc(C)cc(C)c2)[C@H]2C=CS(=O)(=O)C2)cc1 9834109 PGIISPUGQRBVJX-FQEVSTJZSA-N 476.620 3.291 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1Cl 10272771 ZPKOYYGSIWLHBQ-UHFFFAOYSA-N 483.930 3.135 0 40 JGAB O=C(CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)NCCc1nnc2ccccn12 11545821 FAXLBCIXOPNFPR-UHFFFAOYSA-N 476.587 3.286 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC 12285252 HGFUAESXJJRFBW-UHFFFAOYSA-N 498.557 3.305 0 40 JGAB O=C(NCCc1ccc(Br)s1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12757803 VKFAKBRSPDUAQI-UHFFFAOYSA-N 457.415 3.270 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCCC1 12866024 VCEKSUPRPVJXEC-GOSISDBHSA-N 466.600 3.064 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 12879718 NYCHTTMLOKWRQU-UHFFFAOYSA-N 478.514 3.025 0 40 JGAB Cc1nc(C2(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)CCCC2)no1 12901126 MALKKDJFQSIZRK-UHFFFAOYSA-N 486.516 3.383 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCc4ccccc43)CC2)cc1 13031879 GREBNIVMRRZNRD-HXUWFJFHSA-N 455.624 3.486 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)cc1OC 13083504 VRECHNXXNFPABO-KRWDZBQOSA-N 492.511 3.151 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccccc3F)CC2)C1=O 13164873 XGRWXRSFRGCUSS-MHZLTWQESA-N 474.536 3.090 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13508407 MTJYYYPUXIJMSF-VWLOTQADSA-N 475.549 3.487 0 40 JGAB COC[C@H](C)n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O 14084482 RHYTUKWYXODDHJ-IBGZPJMESA-N 466.607 3.040 0 40 JGAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(CC(=O)N2CCCC2)CC1 14242397 OIKFAOKSTCTWGT-ZHACJKMWSA-N 475.618 3.381 0 40 JGAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 14274261 MYWIWGVVAUATAR-UHFFFAOYSA-N 483.571 3.217 0 40 JGAB CC(C)c1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1 15824929 VXTBTTQUDTYQLJ-UHFFFAOYSA-N 475.528 3.201 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 16587517 MVHKNEPXZLTSIM-AWEZNQCLSA-N 492.867 3.246 0 40 JGAB COC(=O)c1c(COC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)nc2ccccc2c1C 17899583 XMSZGHPLFBGBBT-UHFFFAOYSA-N 454.504 3.128 0 40 JGAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 18193255 RSWKCINEDZSCDZ-DQEYMECFSA-N 472.589 3.289 0 40 JGAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 20308557 GQZAECYUDFUEIH-HSZRJFAPSA-N 494.544 3.005 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1 20923347 XEPRMNGMUOSQBW-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB NC(=O)CCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 22062985 IEAMNRYQNTXYAP-UHFFFAOYSA-N 453.543 3.415 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 23128275 JXQHXONOUFKBBD-OAHLLOKOSA-N 480.502 3.340 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 23446309 WDTQHMOESWTUFU-UHFFFAOYSA-N 477.030 3.048 0 40 JGAB CCOc1ccc(CN2CCN(C(=O)[C@@H](NC(=O)c3cc(OC)cc(OC)c3)C(C)C)CC2)cc1 23844436 MCKJQJMHNZURDU-VWLOTQADSA-N 483.609 3.201 0 40 JGAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24991979 YBNHIFYROLIRMB-OAHLLOKOSA-N 470.371 3.086 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 32895534 CXYKSSUVNLZFFT-UHFFFAOYSA-N 459.319 3.037 0 40 JGAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCc2ccccc2)CC1 36387192 TZRVUIBDQYVRAU-UHFFFAOYSA-N 470.639 3.184 0 40 JGAB CCOc1ccc(-c2noc(Cn3ncn4nc(-c5ccc(F)cc5)cc4c3=O)n2)cc1OC 44170490 PNCYAEWBPPYABX-UHFFFAOYSA-N 462.441 3.203 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2ccccc2)CC1 44850531 VXQFSXJVTHPZCT-QHCPKHFHSA-N 455.624 3.010 0 40 JGAB Cc1c(Cl)cnc(NC(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)c1Cl 49581061 JBMPTFJCPNDUHQ-UHFFFAOYSA-N 466.321 3.348 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@H]3CCc4ccccc43)c2=O)c1 57426904 VRCHDBWHWVDEHM-FQEVSTJZSA-N 461.543 3.085 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCCn1ccc2ccccc21 69893952 IPPAJNUOYUEMPH-XMMPIXPASA-N 485.606 3.312 0 40 JGAB CCS(=O)(=O)[C@@](Cl)(I)[C@H](O)c1ccc(Br)cc1 96520072 BVVXAMAQXRVZHI-ZJUUUORDSA-N 453.523 3.245 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H]3COc4ccccc4O3)C2=O)cc1OC 96593057 QDOMMLYYJDFIGF-TTYLXTBDSA-N 484.530 3.086 0 40 JGAB COc1ccc(Br)cc1/C=c1\s/c(=C\C(=O)c2ccc(Cl)cc2)[nH]c1=O 102971108 QCEBMMNEJFCIEG-XFQWXJFMSA-N 450.741 3.353 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216273465 YNHGZBSCXYUCKX-OAQYLSRUSA-N 471.623 3.438 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222965860 NCDJPAIYXVOSSA-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1Cl 223830953 JDAVUGHUECBSRY-KRWDZBQOSA-N 481.014 3.368 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224239320 YNWHUVVTVZTBCT-QHCPKHFHSA-N 473.639 3.321 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224308757 PKCSCAUEXSIPTM-KRWDZBQOSA-N 498.020 3.289 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224323378 OVUGIYGGCSLGLZ-FQEVSTJZSA-N 466.003 3.050 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224600092 FHBYHZIMWXGOPD-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1 224620222 BULSGVRGVREWBQ-UHFFFAOYSA-N 480.999 3.391 0 40 JGAB C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225059857 BHUMZABNATZXJJ-NSHDSACASA-N 473.498 3.412 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225179728 ADOSCBTUUBTBGV-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 225413960 BWDSXUKJPMLRLN-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225461909 CGCVHPVUUSWCSL-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccc(OC)c1 408979732 CSKOJNSDBAYXTQ-JPUDPZPOSA-N 460.555 3.472 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1 409164095 CJNMJZKWSWRLBZ-INIZCTEOSA-N 459.616 3.002 0 40 JGAB O=C(NCc1cc2ccccc2[nH]1)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1 554250607 JYOCCMLVVJNDLK-UHFFFAOYSA-N 461.503 3.481 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1ccnc1C 585281694 PEPCRCGSBHESTP-SVBPBHIXSA-N 499.583 3.103 0 40 JGAB O=C1C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C(=O)N1CCc1cccs1 613983885 ACSTWKQQDQMSJN-NRFANRHFSA-N 479.583 3.317 0 40 JGAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)[C@@H]2CCCN2)Cc2ccccc21 643556069 DYSDEEWUNXMCAO-DEOSSOPVSA-N 452.574 3.165 0 40 JGAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cc(C)cn4)c3)CC[C@@H]2O)c1 2037946944 UARTWTGTTNZPNI-SVBPBHIXSA-N 465.594 3.346 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 926860 MRPQQDHTPNFIFY-UHFFFAOYSA-N 478.528 3.036 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 1888841 BHTRKEVKTKCXOH-TYMJVCTCSA-N 499.714 3.397 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OCCC(C)C)c(OC)c4)sc3nc2=O)cc1 2249592 QTAKLPBDCDCSKD-HZHRSRAPSA-N 493.585 3.092 0 40 JGAB COc1ccc(C=O)cc1Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 2689523 IMMISKDBHAFOJV-UHFFFAOYSA-N 478.526 3.211 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2O)cc1 3220261 SNBHDNRVDPWBPO-UHFFFAOYSA-N 489.531 3.008 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1F 6878404 WJISJNMBZRKJSK-ZDUSSCGKSA-N 471.514 3.388 0 40 JGAB COc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12 8601735 IQZLPMALJLUKGJ-UHFFFAOYSA-N 465.984 3.081 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1 8746027 QPHYBKKDROTGPW-UHFFFAOYSA-N 484.666 3.453 0 40 JGAB CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 8790158 GASZDIULMREVBT-AZUAARDMSA-N 489.613 3.076 0 40 JGAB biogenic COc1ccc(-n2c(-c3ccc(OC)c(Cl)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C 9160944 FLVFABDOANVDLX-UHFFFAOYSA-N 479.924 3.322 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 9192604 RFUHJKRCPOSZRA-MRXNPFEDSA-N 485.528 3.217 0 40 JGAB COc1ccc(C(=O)N(c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1OC 9416255 PUDBPFMJDABDSD-MRXNPFEDSA-N 452.326 3.424 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O 9416435 NDFRJUXEANPGJQ-UHFFFAOYSA-N 451.870 3.051 0 40 JGAB C[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)NC(=O)NC1CCCCC1 9669352 SRVCMKKLVXZWLE-NSHDSACASA-N 458.466 3.200 0 40 JGAB Cc1ccc(S(=O)(=O)c2cc(C(=O)c3ccc(Cl)cc3)n3c(=O)/c(=C/N(C)C)sc23)cc1 9705122 NNHIRVSHTCWZNS-UYRXBGFRSA-N 487.002 3.405 0 40 JGAB CCOc1ccc2nc(N3CCN(C(=O)c4ccccc4S(=O)(=O)CC)CC3)sc2c1 9707704 SVZWMQRZUXRQHM-UHFFFAOYSA-N 459.593 3.451 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9715778 DDLPYQNAHHLCSP-UHFFFAOYSA-N 485.493 3.066 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1cccc(Cl)c1 9749721 BBNSNDZAWGIULE-IBGZPJMESA-N 481.977 3.476 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 9884697 VPSOIDGWYOPWFX-UHFFFAOYSA-N 463.412 3.059 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 9969276 LEXSFMRWJYCVPH-OAQYLSRUSA-N 458.536 3.039 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccco2)c1 9972804 XQGJUUPUERBPNT-RTWAWAEBSA-N 465.458 3.048 0 40 JGAB O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)N1CCN(c2ccccc2)CC1 10186748 VDRIFEUDLDEALG-UHFFFAOYSA-N 475.618 3.006 0 40 JGAB O=C(NCc1cccc(NC(=O)C2CC2)c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10887943 NWWUVKWNCYLQDO-UHFFFAOYSA-N 487.486 3.024 0 40 JGAB Cc1cc(N2CCN(C(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)CC2)nc(C(C)C)n1 11077466 YWKQOPKWPGQATB-UHFFFAOYSA-N 466.973 3.379 0 40 JGAB O=C1CS[C@]2(C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)N1c1cccc(Cl)c1 12377323 KBGITQQNOYWMKJ-XMMPIXPASA-N 485.993 3.416 0 40 JGAB Cc1ccccc1N(CC(=O)NCCC(C)C)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 12479169 YWTPASRVHBXOPW-UHFFFAOYSA-N 454.962 3.497 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](CC(C)C)N3CCOCC3)cc2)cc1 12560660 UDVFXOJPWULYAZ-QFIPXVFZSA-N 489.638 3.363 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12593278 CSNOLZPEIYIMMW-UHFFFAOYSA-N 491.548 3.220 0 40 JGAB COc1ccc(CCNC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1 12603282 NPNHAXCOCXOQHO-UHFFFAOYSA-N 484.622 3.048 0 40 JGAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)C1 12713223 BLIIILDESPQZPF-WAIKUNEKSA-N 458.522 3.113 0 40 JGAB O=C(Nc1ccc(I)cc1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 12790771 UWDTWPWYPAOING-INIZCTEOSA-N 486.331 3.001 0 40 JGAB CN(CC(=O)NCCc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12816579 FZUXSXVWDIRHLD-UHFFFAOYSA-N 485.890 3.359 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCc1ccc(C(F)(F)F)cc1 12933949 LTPXVNRTSBVAQI-UHFFFAOYSA-N 472.485 3.242 0 40 JGAB CN(C(=O)c1ccccc1C(=O)OCC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1 12971740 SSCKJDPQTKVKEM-IBGZPJMESA-N 460.486 3.076 0 40 JGAB CC(C)(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12973342 QQRFDNJMGLXAHI-UHFFFAOYSA-N 458.580 3.292 0 40 JGAB Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c1C 13027029 VWZJMNXUNRUACT-KRWDZBQOSA-N 459.597 3.032 0 40 JGAB COc1ccc2ccccc2c1/C=c1\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NCC(C)C)c1=O 13068418 OJDLXMWVDFMTEW-BHKVPAJLSA-N 480.630 3.068 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc3ccccc23)ccc1OCC(=O)N1CCOCC1 13097626 CQMXNXUCEPCYID-SFHVURJKSA-N 492.528 3.270 0 40 JGAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccco3)[C@@H]2C1=O 18187581 IFSXNBBABVUPIP-AFXVXQJMSA-N 468.465 3.465 0 40 JGAB CNC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1 18473100 PVOUKURWNGKALA-UHFFFAOYSA-N 474.542 3.485 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc2nsnc12 19076959 UOPGGJAQFNRXSA-UHFFFAOYSA-N 474.498 3.403 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19499637 LNSHRBKYLXSFBS-JOCHJYFZSA-N 489.580 3.109 0 40 JGAB Cc1ccc(N(CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 19943395 XXYXZWHZXSNXKU-UXBLZVDNSA-N 455.624 3.399 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC 20016594 VVVZGXRFJPQTGD-INIZCTEOSA-N 452.960 3.074 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1Cl 22269425 VXDNZVDQKWOKCO-NRFANRHFSA-N 473.982 3.340 0 40 JGAB O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc2c(c1)OCO2 22938730 YDUOFDJNCPEJHC-XMMPIXPASA-N 483.568 3.450 0 40 JGAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 23079155 HFUXAGUYFKNOPX-GOSISDBHSA-N 474.579 3.283 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2scc(-c3ccc(F)cc3)c12 23968540 FGDRCVAUXJOMND-UHFFFAOYSA-N 498.605 3.438 0 40 JGAB COc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 26912378 JJEXPPZTSJPABW-LPHOPBHVSA-N 474.579 3.253 0 40 JGAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31635076 WNZDCYWHHLCNDI-JOCHJYFZSA-N 474.970 3.175 0 40 JGAB CNC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 32760587 WYRATXZCMVHEJS-UHFFFAOYSA-N 456.520 3.192 0 40 JGAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc(OC)c1OC 33058184 VQTHXRILQWRHKE-CYBMUJFWSA-N 465.553 3.392 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)CC2)c1C 34854053 OQUYWIWUQSOHHI-UHFFFAOYSA-N 495.548 3.187 0 40 JGAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1 40069398 VBLVRRZSNSWENG-UHFFFAOYSA-N 456.543 3.117 0 40 JGAB COC1CCN(Cc2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)s3)cc2)CC1 40153136 DAFUHSHTSMNRIC-UHFFFAOYSA-N 477.652 3.073 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3ccc(OCC(F)(F)F)nc3)C2)cc1 58305028 RVTDBJMPKMVTCZ-INIZCTEOSA-N 471.501 3.162 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCCc1nc2c(s1)CCCC2 58341779 DGFSRKSAEGLDEO-UHFFFAOYSA-N 461.653 3.318 0 40 JGAB COCCn1nc([C@@H]2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)n(C2CC2)c1=O 77151237 INRIMAPOHVNTDZ-CQSZACIVSA-N 453.465 3.456 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)N3CCc4ccccc4C3)co1)CC2 96222027 UGGHNAIJUKARMZ-UHFFFAOYSA-N 490.556 3.179 0 40 JGAB biogenic CCS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(Cl)cc1 96521105 SLFLBGGVANQWAX-UWVGGRQHSA-N 453.523 3.292 0 40 JGAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1)c1ccc(F)cc1 101226532 APDMPGMVWQZZTG-GYQGWDQOSA-N 451.494 3.164 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@@H]2C1=O 101477794 YNZGIKOANAYCRQ-MBDNFAEBSA-N 450.922 3.445 0 40 JGAB Cn1/c(=N\C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)sc2ccccc21 104991418 BBRSFFMPWRKTRI-OCEACIFDSA-N 492.626 3.492 0 40 JGAB C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O 211762728 JNJCOUIAJPRCEQ-VFNWGFHPSA-N 498.532 3.435 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 222869000 DJVGSWXIWUPJKU-IBGZPJMESA-N 491.629 3.246 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223070158 SXZXSPXYHVLSQM-IBGZPJMESA-N 489.638 3.102 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 223497670 GUERVXPBONMQPL-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223677209 JHHIROLSABNNRV-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(OC)cc2)c2ccccc2)cc1 223742479 OMQVIJUMCCSINB-UHFFFAOYSA-N 484.574 3.484 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 224003819 ODRGBMWVHCDHOP-UHFFFAOYSA-N 496.585 3.465 0 40 JGAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccc(S(C)(=O)=O)cc1 224147865 FPBKAZYCFVZBAN-KRWDZBQOSA-N 456.611 3.200 0 40 JGAB C[C@@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224315795 WHOMCPDJUFPJLT-MRXNPFEDSA-N 452.960 3.087 0 40 JGAB COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1C 225478808 KYIFGBCLMHXEAU-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)[C@@H]3C[C@H]21 257225496 FGMNNDBPSMKCHT-ZLLBNUPZSA-N 452.507 3.421 0 40 JGAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1Oc1ccccc1 257232002 GIYSCJMDVJFYIY-IGKIAQTJSA-N 480.609 3.280 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CN2CCN(C(C)=O)C[C@H](Cc3cccc4cccnc34)C2)cc1 257247150 IXSBUXVVACYJNA-OAQYLSRUSA-N 473.577 3.155 0 40 JGAB Cc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1 257290808 QEKGFQZCXXYTHX-DEOSSOPVSA-N 474.989 3.102 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1 408583816 KOXPLYAUEPNFTE-UHFFFAOYSA-N 465.959 3.491 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)sc2c1CCC2 408617818 JWWSDWFPIHTQPD-UHFFFAOYSA-N 476.498 3.447 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408654133 JQDSXCYNFIZGKD-INIZCTEOSA-N 488.924 3.449 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)c1 408655008 CIHYSCXBGZVYJC-JCACHFIESA-N 490.512 3.201 0 40 JGAB CN(Cc1ccc(OCC(=O)NCCSCc2cccc(Cl)c2)cc1)S(C)(=O)=O 408703846 ZLZVVWQFDCHICD-UHFFFAOYSA-N 457.017 3.160 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 409158214 XQVNCZCCODNIBK-UHFFFAOYSA-N 453.568 3.365 0 40 JGAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)c1 409168724 NFBTXRUGUHDPNM-UHFFFAOYSA-N 483.594 3.373 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)O 409353419 KMIRZYPZUFANSA-VXLYETTFSA-N 470.503 3.450 0 40 JGAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)Cc2c(F)cccc2Cl)CCO1 585283288 CZGJVCSYTLFABZ-OAQYLSRUSA-N 455.313 3.227 0 40 JGAB CC(=O)OCC1(CC(=O)N2CCOCC2)CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)CC1 585294104 NLAMEWUXOWQMBO-UHFFFAOYSA-N 487.984 3.370 0 40 JGAB Cc1nc(-c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)[C@@H](C)N3)cc(C(F)(F)F)c2)n[nH]1 1570577194 FOJITHUKTFOKSR-LLVKDONJSA-N 457.416 3.076 0 40 JGAB Cc1ncsc1C(=O)N1CCC2(CC=CCCOc3ccccc3C(=O)NCCCNC2=O)CC1 2037819023 GIVADTLZDHJFGZ-UHFFFAOYSA-N 496.633 3.339 0 40 JGAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 921286 XQXSJVYTWUAFRT-ATIYNZHBSA-N 491.592 3.335 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1 3238623 LCMPYXFMTQZQQL-MRXNPFEDSA-N 494.525 3.351 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21 3296982 SNJDOSYPZPZTPS-UHFFFAOYSA-N 451.479 3.040 0 40 JGAB COc1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 3771066 WVEJKHBCHLZECA-UHFFFAOYSA-N 486.528 3.066 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 4388877 BJQJODGKNXCQAI-UGKGYDQZSA-N 498.559 3.044 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(C2CCCC2)[C@@H](C)C(=O)NC2CCCCC2)cc1 6551001 HOOKKBKJFAPFCK-FPYOTAMTSA-N 475.655 3.291 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]42)cc1 6601106 MOBWZNNZCRXZSI-SATBIADZSA-N 486.524 3.211 0 40 JGAB Cc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nnc2N2CCCCC2)cc1 8719362 CXZUOSNXARRGQO-UHFFFAOYSA-N 456.597 3.457 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N(C)c1ccccc1 8720451 LVSJSZCVPYCSKO-MRXNPFEDSA-N 455.536 3.376 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 8861323 KVRSNDNZIUFSNA-NDEPHWFRSA-N 484.556 3.455 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)[C@@H]2c2cccs2)cc1 8944452 DGWSAUUHBXOYJA-OXQOHEQNSA-N 457.552 3.318 0 40 JGAB Cn1c(=O)c2c(nc(NCCCc3ccccc3)n2Cc2ccc(Br)cc2)n(C)c1=O 9246453 PQLWDDZXLZKCOO-UHFFFAOYSA-N 482.382 3.289 0 40 JGAB biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCn2nc(-c3cccs3)oc2=O)cc1 9413602 ZROVRUIPFSIGCC-UHFFFAOYSA-N 498.586 3.414 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)C[C@@H](C)O1 9466103 TUELFRNOWWUTJW-CHWSQXEVSA-N 452.916 3.119 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(C)cc4)n[nH]3)n2N)cc1 9510612 ZTRWBLFRJBHGKK-UHFFFAOYSA-N 462.539 3.047 0 40 JGAB Cc1ccccc1Nc1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)s1 9582609 JFAPTXQPBMEYLZ-UHFFFAOYSA-N 494.602 3.056 0 40 JGAB CCn1c(SCc2nc(-c3ccsc3)no2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9731530 UUQIQJFARDGGON-UHFFFAOYSA-N 491.620 3.481 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C[C@H](C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 9850452 XAQOYKUUMJGHPQ-SFHVURJKSA-N 479.021 3.142 0 40 JGAB COc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9973770 KDUIGLXJGZFFNQ-LEWJYISDSA-N 463.442 3.170 0 40 JGAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1 10543613 CGIILCBPFJPYJP-QGZVFWFLSA-N 462.568 3.076 0 40 JGAB CCOCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc2c1=O 10785363 SIDSGKGEYZHQJU-UHFFFAOYSA-N 471.579 3.249 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1 12481009 VBCXNPHVQIRWQD-SFHVURJKSA-N 464.545 3.264 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1S(=O)(=O)Nc1ccc(F)cc1 12557152 VXFNXXGORUPFTH-UHFFFAOYSA-N 464.496 3.434 0 40 JGAB COC(=O)[C@@H]1[C@H](c2c(F)cccc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@@]1(O)C(C)C 12856385 AVVVPASZCILTGJ-SXWKCWPCSA-N 478.517 3.306 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)CCCCCNS(C)(=O)=O)oc1ccccc12 13028193 OJZIGELVSMNOLM-UHFFFAOYSA-N 462.524 3.186 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 13063502 FJJQBLDRUAOJHJ-NDEPHWFRSA-N 482.540 3.440 0 40 JGAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCCc3ccccc3OC)c2)S1 13135134 YOAGKYUUUXZIIB-NRFANRHFSA-N 482.606 3.336 0 40 JGAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 13498821 CVVNGJDTWCYZQF-QHCPKHFHSA-N 482.585 3.074 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 13678439 IREDLHXQVWPIDW-MRXNPFEDSA-N 476.986 3.239 0 40 JGAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)s1 14083720 SEVCKOQUCJUTNK-UHFFFAOYSA-N 451.577 3.146 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 14367939 FDJDBAKKVBIONG-IVCQMTBJSA-N 451.523 3.055 0 40 JGAB CCc1ccc2c(c1)[C@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959754 BDZUWLQMKUOURQ-CPBHOCDRSA-N 479.580 3.455 0 40 JGAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 16695019 NRXULUUFWKEENG-HNNXBMFYSA-N 497.599 3.366 0 40 JGAB CCN(CC)Cc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1 16780426 ZVTTVWBENFSKTG-INIZCTEOSA-N 482.444 3.274 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12 16843739 MMMIJUFSUCWLTR-UHFFFAOYSA-N 467.482 3.131 0 40 JGAB CCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)cc(C)c3)c2=O)cc1 17286189 BHJCBTNEUQFTLW-UHFFFAOYSA-N 498.583 3.477 0 40 JGAB COc1ccc(CCC(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 19603570 XNSHMEBAKYFUAY-UHFFFAOYSA-N 465.472 3.309 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4n32)cc1 19817527 LQJXBBKDTPUNMV-GHTZIAJQSA-N 462.506 3.309 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1OC 20005697 AZFMRLYYOMFNQI-QFIPXVFZSA-N 497.573 3.191 0 40 JGAB CCn1ncc(CN2CCN(C(=O)c3ccc(Cn4nc(C)c(Br)c4C)o3)CC2)c1C 20028527 FDGKUDVIZTWGKJ-UHFFFAOYSA-N 489.418 3.387 0 40 JGAB CN1C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464104 RYNRQVQDLJYNJX-ZFWWWQNUSA-N 470.448 3.388 0 40 JGAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)COC(=O)c2nc3nccc(C)n3n2)sc(C)c1-c1ccccc1 21243816 RELKEQQCKHRVMA-UHFFFAOYSA-N 479.518 3.442 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 21409396 CZJXFNBVUJKOHO-UHFFFAOYSA-N 491.617 3.044 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)CC2)cc1C 23078730 SIRZLYYLDZXKBN-KDURUIRLSA-N 450.601 3.037 0 40 JGAB Cc1ccc(C)c(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)c1 23485617 NWRLMEFTBYLLTF-DEOSSOPVSA-N 477.586 3.095 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608690 VKCFHNIMYHWZIX-UHFFFAOYSA-N 450.944 3.292 0 40 JGAB O=C(Nc1ccccc1-n1cncn1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 24749909 UMLGPYVBWUXFQG-OAHLLOKOSA-N 490.383 3.069 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1 26109705 GMYMMUPDPBXZSC-MRXNPFEDSA-N 491.437 3.337 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)NCCc3ccc4c(c3)OCCO4)[nH]c(=O)c2c1C 31353448 BPKFMLBVELQFEF-AWEZNQCLSA-N 459.593 3.353 0 40 JGAB CN(CCOc1ccc(Cl)cc1)C(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 32722114 SLJGABKBJXCEDA-UHFFFAOYSA-N 451.914 3.232 0 40 JGAB CC(C)[C@@H](C(=O)OCc1nc(COc2ccc(F)cc2)no1)N1C(=O)c2ccccc2C1=O 32895095 YNZFZHFGKGLBAA-FQEVSTJZSA-N 453.426 3.152 0 40 JGAB CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33655012 HSDZEAXFOAWGRZ-AUWJEWJLSA-N 479.283 3.329 0 40 JGAB Cc1cc(C)c(C(=O)COC(=O)CNS(=O)(=O)c2cccc(Br)c2)c(C)c1 35264763 ZILBMMFBEFIYSZ-UHFFFAOYSA-N 454.342 3.079 0 40 JGAB CC1CCN(Cc2ccc(NC(=O)c3sccc3S(=O)(=O)N3CCOCC3)cc2)CC1 40118645 SCEKKGBOGKEYEL-UHFFFAOYSA-N 463.625 3.253 0 40 JGAB COc1ccc(CN(C)C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1OC 44901251 MGPBCPYXOJGIJL-UHFFFAOYSA-N 461.367 3.435 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945282 YNXNLNLLNCEOAU-VWLOTQADSA-N 485.588 3.099 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415064 STVNFAWAHPTOQQ-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 70454274 AWDRATDZQPNJFN-CNPWFDRJSA-N 499.714 3.397 0 40 JGAB in-vitro Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(C)c3nc4c(F)cccc4s3)cc2)n1 70973645 LNDNNNLTBBGKPN-UHFFFAOYSA-N 486.554 3.410 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 100421372 SQQMWRCMDHIMKY-UKWMHNODSA-N 486.524 3.222 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100747457 NKCLRHVYLNYHIA-RYKVVUIFSA-N 457.482 3.292 0 40 JGAB CCOc1ccc([C@@H]2C/C(=C3/C(=O)NC(=O)N(CCC4=CCCCC4)C3=O)NN2C(C)=O)cc1 101382020 RKEVMSMBJNDLQD-MRJHHRETSA-N 466.538 3.106 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 101467394 AVHHHUWGVZZICO-QCWJHFFHSA-N 458.514 3.489 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 101590193 BABKAYNXVYZGGU-VPBXCIAMSA-N 479.492 3.362 0 40 JGAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCC(=O)Nc1ccccc1 106505497 ZXCGXTBKLNEVCO-STZFKDTASA-N 457.511 3.483 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)NCc1ccccc1 138894129 XFNULSBRGBJYRI-HSZRJFAPSA-N 471.557 3.094 0 40 JGAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cn2nnc3ccccc3c2=O)cc1 197726589 DTQQAXLMNNDSEM-UHFFFAOYSA-N 453.546 3.234 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223438909 COQZVQFPVSVHAT-QHAWAJNXSA-N 471.573 3.189 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1Cl 224077005 IFFIYQJNOKAUQP-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224395694 MVMMRMQRLMGLKP-UHFFFAOYSA-N 489.594 3.171 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(Br)cc1)S(C)(=O)=O 224678889 VFNKVPDAMCDFQA-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 224681379 KLJDEUHWCLLQEX-IBGZPJMESA-N 489.613 3.376 0 40 JGAB Cc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)c1 224708303 ICBQMRNMACBIOL-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(OC(C)C)c(OC)c1 224817296 CSFQXUMZSQUXDI-HXUWFJFHSA-N 464.584 3.352 0 40 JGAB CN(c1ccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1)S(C)(=O)=O 225060110 XMMJECVRIWQLGN-UHFFFAOYSA-N 464.594 3.244 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 225186381 UJUWDPJPDXDECH-HXUWFJFHSA-N 495.601 3.054 0 40 JGAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CC3)c2ccccc2O1 225860802 ZRHFEWJJQSXDLW-DEOSSOPVSA-N 465.509 3.282 0 40 JGAB CCc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257322161 WEURVRAZWZVVNK-JXFKEZNVSA-N 461.946 3.049 0 40 JGAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CN1CCCCCC1=O 257328354 XFGMWWOLCHVEGK-KLWMKENUSA-N 451.611 3.391 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1OC 408583327 HMGILYYCFKDKEL-UYAOXDASSA-N 460.596 3.242 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)c1 408596579 RZDKEUCIDGOLJT-CQSZACIVSA-N 485.541 3.353 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 409169960 SAAOPEQSTJDJSH-UHFFFAOYSA-N 459.959 3.067 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[C@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O 584578417 FAYBZSOZQDRROT-SZOBAZRNSA-N 497.588 3.231 0 40 JGAB CC(C)Oc1cccc(C(=O)NC[C@@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)c1 1614940841 PJLGBIBNLBQPEM-NRFANRHFSA-N 462.550 3.009 0 40 JGAB Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(OP(=O)(O)O)cc4)[C@H](F)C3)C2=O)cc1 1772572892 ZPUVTBAQHJFPHE-BHDDXSALSA-N 462.458 3.395 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc1 918729 JKYNULGOTNCPBY-CZUORRHYSA-N 469.445 3.297 0 40 JGAB CC(C)NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 2179158 CIQQIMWMAWFCAS-UHFFFAOYSA-N 458.321 3.011 0 40 JGAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 2432348 LHAYGBIUFLNHHL-GOSISDBHSA-N 455.536 3.160 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 2630426 RJJNWNXPCSHOGK-UHFFFAOYSA-N 459.480 3.280 0 40 JGAB Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 2658435 SECGSMICDTXVGJ-NRFANRHFSA-N 452.532 3.295 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 4354634 NZFUNWKEYCYTHU-DEOSSOPVSA-N 479.512 3.005 0 40 JGAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8726278 GKYSYOGAHIMMOR-KDYSTLNUSA-N 475.545 3.295 0 40 JGAB O=C(COc1ccc(Br)cc1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 8868483 VHSWOMYZGVZWLB-KRWDZBQOSA-N 456.333 3.183 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCC[C@H]2CCCC[C@H]21 8922988 RPGHYIMZWUBTKY-VQIMIIECSA-N 479.624 3.122 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8995065 BEJWMCJWSKIMJL-SANMLTNESA-N 490.560 3.039 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)C1 9139197 JVRRNMUXLGUBMY-KRWDZBQOSA-N 460.552 3.220 0 40 JGAB COc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCCc2ccccc21 9254295 HXGPLGMZKSXJFE-UHFFFAOYSA-N 490.545 3.065 0 40 JGAB Cc1cccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)Nc2nnc(C)s2)c1 9278921 ZODFQKAIPVNKHN-UHFFFAOYSA-N 479.591 3.396 0 40 JGAB CSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H]1CCCc2ccccc21 9341834 WSWQDKFWYCMBQA-QUCCMNQESA-N 452.580 3.470 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NC[C@H](O)c2ccccc2)cn3C2CC2)CC1 9423740 JVNZNSNSLNTEDV-VWLOTQADSA-N 478.568 3.081 0 40 JGAB CC(=O)Oc1cc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc(OC(C)=O)c1OC(C)=O 9438876 KTLUNSNKQNPBCZ-UHFFFAOYSA-N 471.462 3.381 0 40 JGAB C[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9492451 JYNOXJNGIZXFCP-AWEZNQCLSA-N 457.474 3.165 0 40 JGAB Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1Cl 9517829 AMJJVYJCTWQZMZ-UHFFFAOYSA-N 476.968 3.420 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccc4ccccc43)CC2)cc1OC 9671556 UUMNRBSYMUWHJL-UHFFFAOYSA-N 485.606 3.266 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9742968 QEDBGIASPDJCJD-SANMLTNESA-N 491.931 3.295 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 9824179 BFSXWTWXTMTGNA-NKAIQICCSA-N 476.533 3.198 0 40 JGAB Cc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 9829510 ZELUUKPOHGQWOW-UHFFFAOYSA-N 468.989 3.203 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(C(C)C)cc5)CC4)ncnc32)c1 9851029 YSLZVFKWKCKIKH-UHFFFAOYSA-N 487.564 3.070 0 40 JGAB CCc1ccc(NC(SCC(=O)N2[C@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973699 DUUWGFACKZHDPV-HZPDHXFCSA-N 472.611 3.446 0 40 JGAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccco1 12853742 KWICUPWGNPDZJS-UHFFFAOYSA-N 478.534 3.315 0 40 JGAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 12855459 WJZQXUOEMHBKKA-GASCZTMLSA-N 454.354 3.346 0 40 JGAB COc1ccc(CNC(=O)[C@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@@H]3SC2(C)C)cc1OC 12871543 AWQIDQOKLTWNJH-OFNKIYASSA-N 472.563 3.386 0 40 JGAB biogenic CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)c1 12915868 DHOWXAOLFZKEHE-UHFFFAOYSA-N 466.968 3.204 0 40 JGAB COc1ccc(-c2nc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)cs2)cc1OC 13031775 BBYVIPFORORBPV-UHFFFAOYSA-N 473.620 3.475 0 40 JGAB O=S(=O)(c1ccc(Cl)c(NC2=NN=C(c3ccc4c(c3)OCO4)CS2)c1)N1CCOCC1 13127849 NBVRGQSUOVSNGG-UHFFFAOYSA-N 494.982 3.009 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CSc1nc2c(c(=O)n(CCC(C)C)c(=O)n2C)n1C 13566121 JGPQBYWXWKLAHH-UHFFFAOYSA-N 463.991 3.172 0 40 JGAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 14119300 WAJGARSFXFWGQV-UHFFFAOYSA-N 462.531 3.125 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)c1 14228762 LUDYZJKJMGBAGE-CABCVRRESA-N 456.520 3.103 0 40 JGAB Cc1nn(CC(=O)Nc2ccc(Br)cc2F)c(C)c1S(=O)(=O)N1CCC(C)CC1 14237074 CMDYUXHIADPFHW-UHFFFAOYSA-N 487.395 3.461 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831271 SRZGJIDWTWMEIE-GOSISDBHSA-N 455.532 3.248 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC 16770503 JQVRZSOEXYHTIG-DNVCBOLYSA-N 468.506 3.285 0 40 JGAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 20453861 PVNOHEZVOUGFPP-UHFFFAOYSA-N 456.524 3.392 0 40 JGAB CCn1c(CN2CCCN(Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 22357144 IYVMHIDBCGXAJR-UHFFFAOYSA-N 455.628 3.014 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC1 22567913 FVAFCABEKRKTMJ-UHFFFAOYSA-N 489.903 3.464 0 40 JGAB Cc1cc(O)c([C@@H](c2ccncc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698368 CMAOEYOHDIGWKN-RUZDIDTESA-N 457.534 3.205 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1cccc2ccc(OC)cc12 22742960 PAEKVGTVXHJGKB-XPCGLTFESA-N 485.565 3.355 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)nn1-c1ccc(Cl)cc1 23054646 WBEXJSZBOZZKPN-UHFFFAOYSA-N 450.882 3.096 0 40 JGAB COCC(=O)Nc1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)c1 23100663 IOTWYYSCSQLCQE-UHFFFAOYSA-N 469.519 3.333 0 40 JGAB NC(=O)c1ccc(-c2nnn(CC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)n2)cc1 23224784 SRWUBPXUOUWBSE-FQEVSTJZSA-N 456.531 3.319 0 40 JGAB O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 24830162 CRJJICCZHHKLMF-UHFFFAOYSA-N 459.525 3.348 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccc(C)cc1 24970906 LLRWWUXSYOXTLD-XMSQKQJNSA-N 458.580 3.450 0 40 JGAB COC(=O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 32778232 CTEFYXHOOLSVNM-UHFFFAOYSA-N 453.314 3.163 0 40 JGAB CC(=O)c1ccc(O[C@H](C)C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 32808574 GYLYWXCMPWYFEN-GOSISDBHSA-N 456.564 3.420 0 40 JGAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1 33746665 LJLPEYPAHPFPKF-GOOXQAOHSA-N 482.565 3.278 0 40 JGAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1c(C)cccc1C 35373956 XJVGBUZCBWTLDL-UHFFFAOYSA-N 459.550 3.186 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 35907728 JVAGYIIXPNPQPD-SSNFMEOTSA-N 451.906 3.491 0 40 JGAB O=C(NC1CCN(C(=O)[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1)c1ccccc1 36392674 ASCXMUHJCAGIGV-HXUWFJFHSA-N 475.467 3.359 0 40 JGAB O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 38734734 NZWBCUZJGVNQBA-UHFFFAOYSA-N 468.560 3.336 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(C)cc2)cc1 44802916 WRCLPTCKJNTSAR-UHFFFAOYSA-N 467.547 3.327 0 40 JGAB CCOc1cccc(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 44901310 KXQXMADQORRDRR-XMMPIXPASA-N 466.559 3.499 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 60103097 ZAQYOQVYHRTFSG-AWEZNQCLSA-N 455.374 3.410 0 40 JGAB COc1ccc(OC)c(-c2csc3ncc(C(=O)NCc4ccc5c(c4)OCO5)c(=O)n23)c1 64788080 MJQBQMWELAOMPZ-UHFFFAOYSA-N 465.487 3.099 0 40 JGAB CN1C(=O)c2cc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc2Sc2ncccc21 96224282 NPAARDUNTXQKAS-UHFFFAOYSA-N 468.560 3.325 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cs1 102128091 KSJYCPGCFKRUKQ-HDICACEKSA-N 469.563 3.241 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCCC2)cc1 105534087 VSRSYHQHVVHBOY-MZNJEOGPSA-N 457.596 3.108 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3cccc(C(=O)O)c3)C2=O)o1 108176133 IJXMWZAFYXYAQC-UNOMPAQXSA-N 476.441 3.436 0 40 JGAB Cc1ccc(OC[C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C 224158182 MOFPIJWUGPJDJI-IBGZPJMESA-N 476.595 3.205 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C 224641775 JMZISJRAWKYYFG-UHFFFAOYSA-N 476.551 3.128 0 40 JGAB C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224744916 YLPAITBWNOOYHD-QGZVFWFLSA-N 499.555 3.009 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCCC1 225039254 FASCUYJAHAMDNU-UHFFFAOYSA-N 461.565 3.036 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225664480 BFVMHTUDAJXDPW-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CN(CCc1ccccc1)S(C)(=O)=O 226039725 OVVOXNVPHRZATF-OAHLLOKOSA-N 451.386 3.231 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 226089551 DUZRFJYILCLPSU-YZFXMJSPSA-N 458.514 3.176 0 40 JGAB O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 252511305 ZXMCQABPFYLXEC-UHFFFAOYSA-N 463.504 3.111 0 40 JGAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC2(CC1)C[C@H](Oc1ccccc1)CO2 257201615 AIICAFJYOYEXCC-VWLOTQADSA-N 466.578 3.240 0 40 JGAB O=C(NCC[C@H]1CCCCN1C(=O)CN1C(=O)COc2ccc(Cl)cc21)c1ccccc1 257228016 FRZDGAHCVUUBOL-LJQANCHMSA-N 455.942 3.267 0 40 JGAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3CC(=O)N3CC(=O)Nc4ccccc43)O[C@@H]21 257269971 MSFWKFYYGWPAGU-XCAMGBOJSA-N 477.561 3.372 0 40 JGAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)NCc2nc3ccccc3n2C)c1 257306070 SSUFCKSUPAQEOT-QONNDPFASA-N 489.620 3.463 0 40 JGAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)C1=O 408600899 GTMSEQMXTIWETK-KPYNCUPYSA-N 465.524 3.404 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1 408623905 ZZBXWUGNIHSSQF-UHFFFAOYSA-N 472.954 3.070 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c3)CC2=O)c1 408642376 OIGCFYWOIBSWMJ-VSDWSMLSSA-N 474.513 3.499 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408671640 ZQKIHRFGNWLYJT-MIXHGWOXSA-N 472.541 3.204 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2N)sc(C(C)=O)c1C 409164974 QKTLGPFGFFQOEE-UHFFFAOYSA-N 459.553 3.139 0 40 JGAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ccc(F)cc2)CC1 409393912 ZDIDCZILTPLGQD-CYBMUJFWSA-N 460.358 3.148 0 40 JGAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3C[C@H](C)O[C@@H](C)C3)cc2C1 643575328 HQDSKGXDYOATII-SFTDATJTSA-N 459.631 3.144 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1 849904 QHGPNFAAHQSQPI-FPAXGFGJSA-N 453.450 3.247 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 922892 YNUCIISHRYYHQC-UHFFFAOYSA-N 456.589 3.254 0 40 JGAB COc1ccc(-n2ncc3c(SCC(=O)N4CCN(c5ccccc5OC)CC4)ncnc32)cc1 1346588 PZWHGWIFLZLNKP-UHFFFAOYSA-N 490.589 3.274 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NC(=O)C(Cl)(Cl)Cl)cc1)C(Cl)(Cl)Cl 1671289 FVBGNEAHOKUBCM-UHFFFAOYSA-N 462.953 3.170 0 40 JGAB CCC[C@@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 3481912 YDONPPLZRKDYOK-OAHLLOKOSA-N 452.960 3.280 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 3532838 FZBHZKKOXLCNKB-KRWDZBQOSA-N 470.332 3.473 0 40 JGAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2)Nc1ccccn1 4093018 INOIFJJAHPBHMY-UHFFFAOYSA-N 452.511 3.011 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1F 8601863 UBDKKVRJIHGXHP-FQEVSTJZSA-N 453.513 3.229 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 8826172 NXBLAVYEWJJYOL-UHFFFAOYSA-N 472.494 3.108 0 40 JGAB CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)O 8879140 DRWHGXUZXAEXRG-INIZCTEOSA-N 475.563 3.087 0 40 JGAB biogenic Cc1nc2sc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C34CCCC4)c(C)c2c(=O)[nH]1 8939619 CZWOITZPEPJYDO-UHFFFAOYSA-N 466.519 3.056 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N(C)C)c1C 8966389 WDFBTUQSCJXIOE-UHFFFAOYSA-N 464.588 3.157 0 40 JGAB O=C(/C=C/c1cccc2cccnc12)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 8986992 LNIBAJZGGIRENS-VDZCTEQFSA-N 464.543 3.007 0 40 JGAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cccc(Br)c2)n1C 9328088 IHPDADRHJIZGOJ-UHFFFAOYSA-N 490.383 3.247 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CCS[C@H]3c3ccccc3F)C2=O)cc1 9376970 UFRNXIYRXBQAEI-XUZZJYLKSA-N 471.554 3.352 0 40 JGAB CNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 9412393 WLEHHPGRNRXTJR-UHFFFAOYSA-N 469.485 3.104 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3cccc(C)c3)CC2)cc1 9424691 PNUPQSDXGAXGJP-QHCPKHFHSA-N 469.607 3.334 0 40 JGAB Cc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 9426395 HZYWKKJMFOTHHQ-UHFFFAOYSA-N 454.552 3.071 0 40 JGAB COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)cc1 9518219 YNMUHYWQIAQVRS-UHFFFAOYSA-N 493.467 3.363 0 40 JGAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9725243 AMGLJJIEJHJBFF-QGZVFWFLSA-N 459.428 3.494 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1 9777563 WRFZQGLSPODFID-UHFFFAOYSA-N 478.644 3.472 0 40 JGAB Cc1ccc(Cn2nc(C)c3cc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)sc32)cc1 9794235 PEEHQJQZSNPGBY-UHFFFAOYSA-N 468.604 3.383 0 40 JGAB Cc1cc(C(=O)COC(=O)CCCCCNC2=NS(=O)(=O)c3ccccc32)c(C)n1C1CC1 9883300 BJXPGXYREKMCCL-UHFFFAOYSA-N 471.579 3.465 0 40 JGAB COCCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nc2sc3c(c2c1=O)CCC3 10022078 NKVXQPUQVSUBRX-UHFFFAOYSA-N 481.607 3.396 0 40 JGAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 10280501 NHAYLZUTYRCWNF-QHCPKHFHSA-N 498.532 3.100 0 40 JGAB CCn1c(COC(=O)c2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 10648090 BMOSYYMUGMNQGV-UHFFFAOYSA-N 497.495 3.453 0 40 JGAB NS(=O)(=O)Cc1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 10706751 PASZQPFNMVCZMT-UHFFFAOYSA-N 464.522 3.397 0 40 JGAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccccc2)c(OC)c1 12437704 VOVBFGJVVVFZNU-LCUIJRPUSA-N 479.514 3.497 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12522117 FLXLRJSRLNKACL-SCUMNGBJSA-N 492.667 3.141 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 12587165 XFAHFVMEEGKLHH-XMMPIXPASA-N 478.593 3.291 0 40 JGAB COc1ccc(OC)c2c1CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)C[C@@H]2O 12812305 OANVGBRVMYKLPY-SFHVURJKSA-N 496.633 3.473 0 40 JGAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 12896746 UHAGYZYJANBPNU-UHFFFAOYSA-N 485.631 3.231 0 40 JGAB CCc1ccc(Cn2ncc3c(C(=O)NCc4ccccc4CS(=O)(=O)NC)cc(C)nc32)cc1 12897038 UJTVMVUQIAXTLO-UHFFFAOYSA-N 491.617 3.330 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1 12949737 XKNCFQGEEUACPQ-PKTZIBPZSA-N 463.603 3.279 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 13095385 AGPWLYJFGLCDHB-MRXNPFEDSA-N 452.580 3.288 0 40 JGAB Cc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)C(C)C)cc1 13502798 IKDRLNLVGFDEJQ-XMMPIXPASA-N 483.590 3.241 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508385 IFSRJENQJXRSBT-HSZRJFAPSA-N 465.485 3.009 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13509050 HMTPDPNMUJWXNE-VWLOTQADSA-N 491.523 3.116 0 40 JGAB Cn1nc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c2ccccc2c1=O 14019325 XRXSJLRILZUFIL-UHFFFAOYSA-N 456.430 3.131 0 40 JGAB Cc1nn([C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 14185170 BFCSKSNWBGPQMR-MRXNPFEDSA-N 468.535 3.180 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1 14384588 IUMREMQWTJSFQG-HUUCEWRRSA-N 460.581 3.048 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@H](CCSC)N1C(=O)c3ccccc3C1=O)CC2 14790246 PWIKXDKXAMXBRZ-IBGZPJMESA-N 454.548 3.006 0 40 JGAB CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc4c(c3)OCO4)nc2s1 15772496 ZIAXRGSEOURNOM-UHFFFAOYSA-N 492.513 3.442 0 40 JGAB O=C(c1cccs1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 15987588 TYQLTPWACKWXGT-UHFFFAOYSA-N 454.943 3.298 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)c1 17026311 JMPUZHFCKUWOKY-UHFFFAOYSA-N 456.543 3.179 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1OC 20016502 QSLVJPQODBNFDE-UHFFFAOYSA-N 458.458 3.161 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(Cl)c1 20110646 CXKDXJCFVZPMBI-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 20454155 YNRNTRUTKDXNEM-UHFFFAOYSA-N 450.923 3.056 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)NCCCc3nc4ccccc4[nH]3)CC2=O)cc1Cl 21528321 OANYWUBUASZJLS-AWEZNQCLSA-N 456.930 3.335 0 40 JGAB CCOc1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccc(C)cc3C2=O)cc1S(=O)(=O)N(CC)CC 22585440 GMPKDXARVHRLLV-MRXNPFEDSA-N 487.578 3.047 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCCC2)CC1 23228959 MZTMGBUVGDKAKR-UHFFFAOYSA-N 471.579 3.113 0 40 JGAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(CCN4CCCC4)CC3)cc12 23257890 GPNRZPNAKULQGM-UHFFFAOYSA-N 455.603 3.447 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc4ccccc4s3)C2)cc1 24073713 DDAWMMRAAHOYKL-MRXNPFEDSA-N 459.593 3.364 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)C2(c3ccc(Br)cc3)CCCC2)cc1 24595197 FFVUXSDQONDWKN-UHFFFAOYSA-N 451.386 3.267 0 40 JGAB O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(c2ccc3nnnn3n2)CC1 25539441 IOQSCGKWBVTCML-OAQYLSRUSA-N 466.549 3.165 0 40 JGAB C[C@@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)N1CCCc2ccccc21 26414522 KGXLCSBRMBPFOY-MJGOQNOKSA-N 474.554 3.138 0 40 JGAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N(C)Cc3ccc4cc(OC)ccc4c3)c(=O)c12 27990850 FJWIDKMUGDPYGW-UHFFFAOYSA-N 463.490 3.295 0 40 JGAB COc1nn(C)c2nc(C)c(CCC(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)c(C)c12 30886057 VVDIVUQRWFSVOI-UHFFFAOYSA-N 463.460 3.041 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@H]2CS(=O)(=O)C[C@H]21 32640133 ZKPJWWKEADZAIL-DOTOQJQBSA-N 465.984 3.062 0 40 JGAB NC(=O)c1nn(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)c(=O)c2ccccc12 32809536 LLQBAIZOUZQWRX-UHFFFAOYSA-N 486.553 3.305 0 40 JGAB CCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 32910407 DTBXMLVKXILYNP-BZSNNMDCSA-N 475.563 3.311 0 40 JGAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)NCCc2ccc(N3CCCCC3)cc2)cc1 32932871 LVBIUZNIVSNIEC-UHFFFAOYSA-N 469.529 3.490 0 40 JGAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 33499604 DXGTZBJJNYEXIU-LJQANCHMSA-N 478.622 3.055 0 40 JGAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 33937136 QZHAPWWYUMDJSK-QZNHQXDQSA-N 466.586 3.134 0 40 JGAB CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 34000485 XGZZHZMWIXFATA-BNSGUOTOSA-N 476.573 3.090 0 40 JGAB Cc1nnc(SCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1Cc1ccccc1 36386385 XRDNGZGWPRCRLN-UHFFFAOYSA-N 499.040 3.163 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)CC2=O)cc1OC 40159273 CIJSTOVSCFEHSA-QFIPXVFZSA-N 496.604 3.465 0 40 JGAB O=C1NC(N2CCN(c3ccccn3)CC2)=N[C@H]1[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 40385401 SSWSDPCFWZFYEZ-PKTZIBPZSA-N 488.979 3.134 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CC1 43746564 SJKOCRICVAZLJA-ARNLJNQMSA-N 470.573 3.447 0 40 JGAB biogenic COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)o1 49006630 WEZOFZCGDAISIZ-UHFFFAOYSA-N 451.826 3.294 0 40 JGAB O=C(CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(F)(F)F 57381162 MKUQJJFDALEQSO-SOFGYWHQSA-N 461.440 3.230 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 57478273 HJFGXXRZQOHFIP-HSZRJFAPSA-N 452.530 3.127 0 40 JGAB Cc1ccc(NC(=O)N[C@@H](C)C(=O)NC2CCCC2)cc1NC(=O)N[C@H](C)C(=O)NC1CCCC1 58014191 NYFCMWDNVOTHGE-DLBZAZTESA-N 486.617 3.133 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 62581131 PYUFAZDXIDBWGE-MDWZMJQESA-N 463.987 3.214 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c1OC 67695022 BCGAQPGXHJQBLJ-UHFFFAOYSA-N 493.585 3.223 0 40 JGAB COc1cc2c3cnn(CN4CCN(Cc5cccc(Cl)c5)CC4)c(=O)c3n(C)c2cc1OC 79485668 JFGOAUQAFOTVSY-UHFFFAOYSA-N 481.984 3.334 0 40 JGAB COc1ccc([C@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O 96336055 JNOJLBNLOVSOQH-REWPJTCUSA-N 483.473 3.220 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]32)cc1 101175895 AWSYITBJHBBDFI-XHLDSOLPSA-N 484.599 3.083 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(C)c2)[C@H](C)C1 102750757 WAMPRWKAJIYKKY-QGZVFWFLSA-N 450.539 3.421 0 40 JGAB O=C1[C@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C5(OCCO5)[C@@]5(Cl)[C@@]3(Cl)[C@]2(Cl)[C@@]5(Cl)[C@@]14Cl 104078475 UZHUGHAQQNUABM-SGWYLTSVSA-N 479.785 3.187 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222616151 MLVYCULYLZVYHD-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C(=O)NCCO)c2ccccc2)cc1OC 223321254 MRWYNCRNLOKWJU-SANMLTNESA-N 462.546 3.125 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 223738307 RZMCOZDKWRWATN-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)n2)cc1 223841445 ZUHHZLHCNYBICQ-UHFFFAOYSA-N 484.563 3.278 0 40 JGAB O=C(NCCOc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224232788 WNZUTXFXYTTZQQ-QFIPXVFZSA-N 472.950 3.492 0 40 JGAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 224358595 IHXZTQONQNHLSA-UHFFFAOYSA-N 484.977 3.225 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225727190 BELUFQWVLUEZKE-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB Cc1cc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)nc(N2CCCCC2)n1 257224484 FBZOGEZKEKPUKY-NBGIEHNGSA-N 451.546 3.193 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nc(-c4ccccc4C)no3)C2)cc1 260897521 IWGYDCOQSFGXAQ-SFHVURJKSA-N 454.552 3.071 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260905079 WILKSJDDXUQJQF-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NS(=O)(=O)c3ccccc3)cc21 408526493 CFTITIBMCQFHKF-UHFFFAOYSA-N 477.590 3.004 0 40 JGAB C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408648874 COYKXANCTMFJIX-CSRPROCASA-N 499.394 3.263 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc(C(F)(F)F)c1 408654150 JUGXDBOIWDWJFQ-GFCCVEGCSA-N 483.830 3.034 0 40 JGAB COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731088 JWQCGOVBFPNHCF-FQEVSTJZSA-N 493.512 3.336 0 40 JGAB biogenic Cc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(Cl)c4)C3)CC2)c1 585283747 UKPMDMAYLLRLPB-VWLOTQADSA-N 478.992 3.261 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc2ncccc2c1 1103820 CVNCSRUTWUHQQJ-HXUWFJFHSA-N 468.513 3.164 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 2453209 GDKPMNCRBNOUMA-FXKZBUDASA-N 466.335 3.189 0 40 JGAB CCOC(=O)c1c(N)n(C[C@H](C)NC(=O)c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 3187131 YCINBSQNGGFEQD-AWEZNQCLSA-N 477.521 3.179 0 40 JGAB Cc1cccc(-n2c(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nc3ccccc32)c1 3348084 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3.078 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)c12 12682769 WSRQDDBXGMJVST-LJQANCHMSA-N 493.589 3.356 0 40 JGAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F 13019026 NWZNRYHTNIHEKT-GOSISDBHSA-N 468.482 3.393 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508303 LBMPGQIPAZHWKQ-VWLOTQADSA-N 475.524 3.416 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2C)CC1 13565410 YTXBGZCJHHAMAV-UHFFFAOYSA-N 455.536 3.114 0 40 JGAB O=C(CN1CCN(C(=O)CC[C@H]2Cc3ccccc3NC2=O)CC1)Nc1ccccc1Cl 14306987 VKXKDHVCUUXOFC-SFHVURJKSA-N 454.958 3.014 0 40 JGAB COc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 15614419 FEXCFLDQKAAASN-RTBURBONSA-N 499.633 3.419 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831273 SRZGJIDWTWMEIE-SFHVURJKSA-N 455.532 3.248 0 40 JGAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 15969993 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453.442 3.213 0 40 JGAB CCCCn1c(=O)n(CC(=O)Nc2sccc2C(=O)OCC)c(=O)c2c1ncn2C1CCCC1 32858505 HZLKFDPJCPJDSR-UHFFFAOYSA-N 487.582 3.152 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 33853216 KZLWLYAZKLRSHS-AYFLJRIOSA-N 469.900 3.227 0 40 JGAB CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(OC)ccc2[nH]c1=O 35313565 ZJBFGRIYEZQVKE-QFIPXVFZSA-N 453.564 3.396 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2nc(N3CCCCC3)ncc2Cl)cc1 36398418 MMZOPXVLOQKHPG-UHFFFAOYSA-N 466.007 3.081 0 40 JGAB C[C@]12CSCC(=O)N1[C@@H](C(=O)Nc1nc3c(s1)CN(Cc1ccccc1)CC3)CS2 40146515 AYYHOASPNWOCRX-IERDGZPVSA-N 460.650 3.047 0 40 JGAB Cc1cc(N2C[C@H](C(=O)Nc3cccc(Cn4nc(O)ccc4=O)c3)CC2=O)ccc1Br 40152455 KBGCBVBOAHJVMF-MRXNPFEDSA-N 497.349 3.060 0 40 JGAB COc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1S(=O)(=O)N1CCOCC1 44900300 YHVLDXUMNIYRDH-SFHVURJKSA-N 462.568 3.047 0 40 JGAB CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 44962882 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3.155 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4cccc(Cl)c4)C3)ccc21 225065228 YVCGJAQLJZCESY-HNNXBMFYSA-N 480.011 3.434 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 225127261 ZJNKPXKXVUXBHD-UHFFFAOYSA-N 459.593 3.431 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 225217868 KNXQDLGOARMICL-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225550616 QVPSDOAPYZTFHE-DENIHFKCSA-N 499.633 3.252 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)c(Cl)c1 408670837 YGOWIAHNPWRHII-IGWOWPFTSA-N 483.746 3.005 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c(OC)c1 408671412 YAGFCVCFXPUWPP-ZMMDUFCOSA-N 478.501 3.035 0 40 JGAB CCOc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 409137956 XJVPADKOTXJDAL-UHFFFAOYSA-N 466.003 3.162 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NS(=O)(=O)c1cncc(F)c1 501809122 RWWIADMEGUBYRS-UHFFFAOYSA-N 471.919 3.484 0 40 JGAB C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC(=O)[C@]5(O)C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 524729535 XRTVQZVQFIZUBV-LYKABOEWSA-N 462.627 3.059 0 40 JGAB biogenic Cc1sc2nc(CSCCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)nc(O)c2c1C 604418677 FWYGTDFEGNOFLM-QJQUAVMFSA-N 498.630 3.473 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cc(F)ccc1F 3245345 IEODXOQSCZJQCQ-UHFFFAOYSA-N 457.410 3.138 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 3595189 ZJYOHTOJEOUUIS-HXUWFJFHSA-N 450.278 3.186 0 40 JGAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 4354173 PRCZGQCBEJLEHF-URXFXBBRSA-N 479.508 3.218 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(Cl)cc3N3CCCC3=O)CC2)cc1 8777405 WWYRDNVTMONSCJ-UHFFFAOYSA-N 475.998 3.312 0 40 JGAB CC(C)c1ccc(-n2nnnc2SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)cc1 8965710 WIVOCMLWRQTVRV-UHFFFAOYSA-N 471.608 3.224 0 40 JGAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1cc(C)cc2oc(=O)cc(C)c12 9034050 VQHFDKMOUWWBPK-FQEVSTJZSA-N 460.486 3.396 0 40 JGAB biogenic COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1 9354697 IANXKDYZZBURPA-UHFFFAOYSA-N 477.608 3.449 0 40 JGAB O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 9509006 QYUYXNGSQBIYHU-UHFFFAOYSA-N 452.907 3.496 0 40 JGAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21 9518821 RFXJCAGGRVUFIK-UHFFFAOYSA-N 464.541 3.180 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1F 9665971 ZAMGPOQPAMSBBM-UHFFFAOYSA-N 453.447 3.307 0 40 JGAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)n1C1CC1 9690109 USEBZSHTQCHILC-RUDMXATFSA-N 485.606 3.147 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(C(=O)c5cccs5)CC4)c(=O)c3s2)cc1 9739233 YJTMXFHZJACHSV-UHFFFAOYSA-N 494.598 3.180 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 9914605 CXPBZIAUGIQYFC-ZRDIBKRKSA-N 496.589 3.171 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1 10567319 RKQNPSPBDGGFJA-HNNXBMFYSA-N 477.539 3.182 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](C)CCc3ccco3)cc1O2 12390187 VQSIIJJPRMYXRQ-KRWDZBQOSA-N 454.523 3.142 0 40 JGAB CCCn1c(N2CCN(C(=O)COc3ccc(OC)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 12408833 BBYTUXCBJYSXIL-UHFFFAOYSA-N 496.633 3.483 0 40 JGAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12551440 QSOOMJAHYYWGBF-UHFFFAOYSA-N 464.469 3.038 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1=O 12555206 BYUHMYAEMNOMES-CQSZACIVSA-N 482.928 3.264 0 40 JGAB C[C@@H](OC(=O)c1c[nH]nc1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12556680 MZAZMLXZEXXPSQ-MRXNPFEDSA-N 468.535 3.045 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 12703496 XEMSJOUJNKGMOJ-IBGZPJMESA-N 467.551 3.173 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1 12704887 ZINRTWJMKOONQB-UHFFFAOYSA-N 450.543 3.340 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 13039727 GJNNGOPRBHSUMI-UHFFFAOYSA-N 497.507 3.404 0 40 JGAB CCn1c(CCC(=O)Nc2cc(C)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13063296 ZCNQHDFSGIOAND-UHFFFAOYSA-N 470.595 3.265 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)Cn3nc(-c4ccccc4)oc3=O)[C@H](c3ccco3)C2)cc1 13095804 KUFWSKILDDKEBT-NRFANRHFSA-N 486.484 3.326 0 40 JGAB CCOc1ccc([C@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 13509232 ZRLLEDLXERNAQZ-AREMUKBSSA-N 487.560 3.367 0 40 JGAB COC(=O)C1CCN(C(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)CC1 13725980 KFPNJCFPJJDSAE-UHFFFAOYSA-N 457.523 3.168 0 40 JGAB Cc1ccc(O[C@H](C)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 14084561 CLZLIHPTBURGJX-GOSISDBHSA-N 452.942 3.310 0 40 JGAB Cc1ccc(C(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccco1 14093370 UAFZQYPHZAYWBX-QFIPXVFZSA-N 480.952 3.478 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14201022 ZHCBZMINIULZDF-UHFFFAOYSA-N 499.658 3.467 0 40 JGAB C[C@H]1CCc2c(sc3ncnc(N4CCN(Cc5cc(=O)n6ccsc6n5)CC4)c23)C1 15143787 NMQAYEVELYJTFD-AWEZNQCLSA-N 452.609 3.208 0 40 JGAB COc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCO)cc(OC)c1OC 16752892 ZOKMDJLMWGWPPR-HXUWFJFHSA-N 453.491 3.363 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)cc12 19824231 VPBVAQANVSBJJT-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB O[C@H](COCCOc1ccc(Br)cc1)CN1CCN(c2ccccc2F)CC1 19938636 ABAPOPFDZVFNEV-SFHVURJKSA-N 453.352 3.167 0 40 JGAB O=C(NCCc1csc(-c2ccccn2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 19942316 HUPMRRYBRBQRQT-UHFFFAOYSA-N 456.593 3.352 0 40 JGAB O=C(Nc1ccc(N2CCCC2)nc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 22389296 CRRHJVIAKDUCEM-UHFFFAOYSA-N 485.393 3.262 0 40 JGAB Cc1cc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 23113447 NDQJZHGSBZQKPF-LJQANCHMSA-N 493.589 3.296 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 24221225 MRWWZJPEQWOJDY-UHFFFAOYSA-N 486.468 3.396 0 40 JGAB COCCN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 25094927 GSXDHMGMZAMRQY-UHFFFAOYSA-N 497.617 3.075 0 40 JGAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 28414263 WFGUDPADJLJPHD-UHFFFAOYSA-N 491.516 3.295 0 40 JGAB Cc1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1S(=O)(=O)N1CCCCC1 31499963 VKFIUFNLLHECBF-LJQANCHMSA-N 453.568 3.190 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCc2nc3ccccc3nc2C)cc1 32707974 UOFDPYLGTFOZBQ-QHCPKHFHSA-N 467.547 3.427 0 40 JGAB COc1ccc(C)cc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996204 SFBXXBPIOFFROF-UHFFFAOYSA-N 466.523 3.082 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)CC1 34887898 LMGBFGOCQQTETD-UHFFFAOYSA-N 487.018 3.132 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(OCCOc4ccccc4)c3)cc2)CC1 36107991 PZWVOWRLNQWRRS-UHFFFAOYSA-N 495.601 3.333 0 40 JGAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCC(Cc3ccccc3)CC2)cc1 36594768 NSTXCZIEHCQFGE-RPWUZVMVSA-N 461.649 3.143 0 40 JGAB O=S(=O)(c1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1)N1CCOCC1 39970887 UTLNCUCLDNSFGE-UHFFFAOYSA-N 461.487 3.415 0 40 JGAB CCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 40058466 HUWJZAFSEABCLD-HNNXBMFYSA-N 496.372 3.390 0 40 JGAB O=C(COc1ccccc1CNC(=O)c1ccc(COc2ccccc2)o1)NC[C@@H]1CCCO1 40119477 RNQSKEUZKVFKPL-NRFANRHFSA-N 464.518 3.463 0 40 JGAB CCN(CC)C(=O)Cc1ccc(-c2nn3c(CC(=O)N(CC)CC)nnc3s2)cc1Cl 41126993 AOYWTWCZMVJGKD-UHFFFAOYSA-N 463.007 3.328 0 40 JGAB CC(=O)N1CCN(C(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)N2)CC1 49171887 DMQNGRXUXJZCIT-ZEQRLZLVSA-N 477.609 3.278 0 40 JGAB biogenic,in-vitro COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2sccc21 57491069 DTCXMXAATABUNX-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986378 ZGXOJMIYWLTZJV-QHCPKHFHSA-N 496.541 3.385 0 40 JGAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)c4ccc(F)c(F)c4)C3)cc2)c1C 70655742 ZTHABHQFUTUXLV-UHFFFAOYSA-N 490.488 3.081 0 40 JGAB CCc1noc(-c2cccnc2-n2cnc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)n1 71768251 AJVOKLYAXGZOSR-UHFFFAOYSA-N 463.929 3.496 0 40 JGAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N(C)c1ccccc1 78413929 BENXSWYGZAGTGW-IBGZPJMESA-N 455.624 3.217 0 40 JGAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1F 98211467 GKRCXNZUXNRGJC-UHFFFAOYSA-N 450.426 3.398 0 40 JGAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21 101076228 GJAWLCAGMHNJPS-NCXUSEDFSA-N 450.292 3.046 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222632257 PEAOBHQTZICUIU-OAQYLSRUSA-N 481.565 3.063 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 222984696 IHJTZEWKYDKPDK-GOSISDBHSA-N 481.574 3.418 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 223106217 MPSFCNYXBQISHU-NRFANRHFSA-N 487.666 3.444 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223459096 SGJSRLRZUBUXEC-LJQANCHMSA-N 479.577 3.405 0 40 JGAB O=C(NCCOCc1ccccc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230668 DGRSWIVOOXTUAE-XMMPIXPASA-N 466.559 3.117 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224366469 TUOOHWKFJLXZEE-NRFANRHFSA-N 477.602 3.098 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224875045 SSTJVGMJERYOPT-INIZCTEOSA-N 483.993 3.043 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c1 225153715 KTBZQETXWYXYCZ-HZPDHXFCSA-N 450.557 3.053 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 225851719 SESKQNZJUUUOOA-UHFFFAOYSA-N 450.995 3.107 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc(OC)c(S(=O)(=O)N(C)C)c3)c2)cs1 226044935 RKCZCNIUWMUUGS-UHFFFAOYSA-N 476.580 3.372 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1 408584238 NHOQXBRCPIDFPV-UHFFFAOYSA-N 453.520 3.141 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408610878 UXDDKQMZSVBTTL-UHFFFAOYSA-N 463.321 3.423 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@@H]1c1cccc(OC)c1 408868402 MJVVXCNWYHJUQK-LJJBLSSYSA-N 477.586 3.445 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408945813 OBCVYGGYFGKWMP-JZVSFUAJSA-N 472.925 3.209 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1 409160495 QIEYROXXYAWNTJ-MRXNPFEDSA-N 483.594 3.201 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 409205688 FCGXGMFSBWBMRT-UHFFFAOYSA-N 466.003 3.002 0 40 JGAB COc1ccccc1CN1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O 409281587 DYWUEHYIJRVYLS-SZPZYZBQSA-N 459.454 3.015 0 40 JGAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 883297 XNZLYFATRKUXOC-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1C 931899 LCCXUFIMXBFSBT-UHFFFAOYSA-N 464.635 3.354 0 40 JGAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(Br)c1 942854 PLWFLKTUOIOKQZ-UHFFFAOYSA-N 477.340 3.366 0 40 JGAB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccccc4)ccc3OCC)nc12 2271056 HKNNZWLBHDAZAF-UHFFFAOYSA-N 481.578 3.153 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C)cc1 2651130 KFPHRTBHTZVMRY-UHFFFAOYSA-N 464.551 3.019 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccc5c(c4)OCO5)sc(=S)n3c2c1 2956455 BUZBPFGEORBNBD-UHFFFAOYSA-N 469.500 3.017 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 3252062 YEIUPVGVFKYTDG-UHFFFAOYSA-N 482.486 3.353 0 40 JGAB COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)o1 3433783 HPMYSFCUVHVZPO-UHFFFAOYSA-N 455.488 3.170 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1C 3481290 UFLBCTLYIWRZPB-IBGZPJMESA-N 450.944 3.292 0 40 JGAB O=C(OCCOc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3530216 DSRPDFGWBNLOPV-UHFFFAOYSA-N 460.335 3.250 0 40 JGAB CN(CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)Cc1ccccc1 4791604 KBZZSPBMHJUQPO-UHFFFAOYSA-N 470.573 3.184 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCC[C@@H](C)C2)cc1 6283166 QDMVAQYEIHQARH-GYCJOSAFSA-N 488.548 3.122 0 40 JGAB CCCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21 6467717 UPQHJAZWUPVAQQ-UHFFFAOYSA-N 463.581 3.476 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 8974482 LRWUOHNFSGXBAT-UHFFFAOYSA-N 497.621 3.439 0 40 JGAB C[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc2ccccc2c1 9532470 ZACNPVDXGHPIOE-SFHVURJKSA-N 453.564 3.421 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1 9539846 PSMLYWZMVVVCEF-UHFFFAOYSA-N 459.587 3.282 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1 9584185 JFZIFNPIEDVLSV-UHFFFAOYSA-N 466.581 3.232 0 40 JGAB Cc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9589548 XEZWZYOVXKHBER-UHFFFAOYSA-N 478.998 3.339 0 40 JGAB COc1ccc(CCc2nnc(NC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)s2)cc1 9614748 JMWOAMFAICQWPU-INIZCTEOSA-N 452.536 3.332 0 40 JGAB Cn1cc(C(=O)Nc2ccc(Br)cc2)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21 9659654 JYVFDGVROHRSTD-UHFFFAOYSA-N 457.259 3.171 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9713482 ADJTUQKLGKNQOQ-NRFANRHFSA-N 482.631 3.453 0 40 JGAB CCc1ccc(NC(SCC(=O)Nc2cccc(OC)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974118 BMKMBRNGFJARCP-UHFFFAOYSA-N 482.562 3.303 0 40 JGAB Cc1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1NS(=O)(=O)c1ccccc1 10314341 BPHUUHXKCNRITG-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB Cc1cc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc12 12610347 ZRGXYCQRZBNXIN-UHFFFAOYSA-N 459.568 3.308 0 40 JGAB O=S(=O)(c1cccs1)N1CCN(C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 12630574 BJPSSCZRDLEDIS-QFIPXVFZSA-N 472.632 3.222 0 40 JGAB COc1ccc2c(COC(=O)/C=C/C(=O)OCc3cc(=O)oc4cc(OC)ccc34)cc(=O)oc2c1 12762085 ZDHPCDITGZFBCP-BQYQJAHWSA-N 492.436 3.259 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)NC(=O)N[C@H]1C 12768640 FAEZSZPYYBDFNT-LBPRGKRZSA-N 464.975 3.317 0 40 JGAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12798626 DJZBOEAUJUBNMS-UHFFFAOYSA-N 472.563 3.328 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)N2CCCCC2)cc1 12812300 PRGIKDHRQWRUEN-QFQXNSOFSA-N 496.633 3.342 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)c2C)cc1 12819185 BBFWASPJFUKCCP-UHFFFAOYSA-N 452.532 3.384 0 40 JGAB CCCCCN(C(=O)CCC(=O)OCc1ccccc1F)c1c(N)n(CCCC)c(=O)[nH]c1=O 12888270 DXOIQQSTAUGZOJ-UHFFFAOYSA-N 476.549 3.105 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1 12979668 VOESKKMHAQKYRV-KRWDZBQOSA-N 452.507 3.189 0 40 JGAB O=C(COc1ccc(F)cc1Br)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12980074 CGTVDUQVQMOHBP-UHFFFAOYSA-N 485.375 3.458 0 40 JGAB C[C@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)ccc2N1S(C)(=O)=O 12986986 IEPNRNLCQZXKLZ-ZDUSSCGKSA-N 469.485 3.127 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cc(=O)[nH]c2ccccc12 13041070 AMQWSRSYORJVIV-UHFFFAOYSA-N 455.536 3.354 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC[C@H]1COc2ccccc2O1 13117063 YXRDKHUINVKVKK-FQEVSTJZSA-N 473.558 3.437 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13508408 MTJYYYPUXIJMSF-RUZDIDTESA-N 475.549 3.487 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1Cl 13682321 HRMALBFAQPZQLB-OAHLLOKOSA-N 479.986 3.378 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccc(F)cc1 13856709 CCMFMUPPSNPLBC-CYBMUJFWSA-N 453.253 3.052 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)c1 13856975 NZNCRDRGJZXKTG-PFEJRHLYSA-N 488.540 3.498 0 40 JGAB Cc1ccc(/C=C/S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 14246613 WVOWHYYBRDDSRJ-GHRIWEEISA-N 491.635 3.089 0 40 JGAB Cc1ccc(-c2nc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 14701320 QCUHSEIFKPLJLR-UHFFFAOYSA-N 457.577 3.069 0 40 JGAB O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccs1 14943946 ZPJPNMRQYYMURB-HXUWFJFHSA-N 465.600 3.490 0 40 JGAB CCc1cccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nnc2N2CCOCC2)c1 17829743 HFZNLOVWBQOPTI-UHFFFAOYSA-N 452.536 3.370 0 40 JGAB O=C(c1cccs1)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 18045837 PTTJUHAUUGGDHV-UHFFFAOYSA-N 452.502 3.363 0 40 JGAB C[C@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 19532283 GAKGAXOAPHUHPM-HNNXBMFYSA-N 460.928 3.316 0 40 JGAB O=C(CN1CCN(C(=O)CCOc2ccccc2F)CC1)Nc1ccccc1C(F)(F)F 19600844 HTODIOZEWZXWMI-UHFFFAOYSA-N 453.436 3.396 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2)cc1 20018317 KFYKESAWLCQEHB-KRWDZBQOSA-N 476.595 3.381 0 40 JGAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1)S(C)(=O)=O 20030518 LOEKFDBXICEVHU-CQSZACIVSA-N 455.374 3.491 0 40 JGAB CCN1CCN(c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3cc(OC)c(OC)cc23)CC1 20382020 WXDHNDQAORNHTI-UHFFFAOYSA-N 471.579 3.235 0 40 JGAB COc1ccc(S[C@H](C)C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OC 20490004 NDMOKZBUTFENNV-CQSZACIVSA-N 450.582 3.024 0 40 JGAB CC1(C)Cc2sc3c(=O)n(-c4ccc(Cl)cc4)c(=O)n(CCN4CCOCC4)c3c2CO1 20590305 JIQMHPOWWWLILU-UHFFFAOYSA-N 475.998 3.051 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(F)cc1 20674791 IGGMULSIWPFUMH-WOJBJXKFSA-N 492.473 3.373 0 40 JGAB COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 20758652 LVIRZOOCUHJQQF-GBXYDCMPSA-N 492.535 3.344 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)nc2)sc2c1CC[C@H](C)C2 22225577 FDJUHGAUGZORNV-HNNXBMFYSA-N 487.578 3.077 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1 22271604 VGPXUGOVDMXJRS-JOCHJYFZSA-N 482.558 3.385 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698093 KFJPLGADWUWZEW-XMMPIXPASA-N 480.540 3.308 0 40 JGAB C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)N1CCN(Cc2ccccc2)CC1 22744306 IDBVCZUGYWXHBK-INIZCTEOSA-N 488.564 3.085 0 40 JGAB O=C(CN1CCN(Cc2ccsc2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 22781007 ZAIQTUPLQRVWFX-UHFFFAOYSA-N 450.490 3.104 0 40 JGAB Cc1cccc(C)c1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 22914652 XMCGFKWEPUEMIV-QHCPKHFHSA-N 487.600 3.110 0 40 JGAB Cc1cccc(-c2nn(CN3CCN(C/C=C/c4ccccc4)CC3)c(=S)n2CC(N)=O)c1 23257314 DSWNJSFAYADRLC-UXBLZVDNSA-N 462.623 3.163 0 40 JGAB COc1cc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1OC 23558788 KQCHIZKROVGUFO-LLVKDONJSA-N 485.320 3.319 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 24799436 MJQSGYSBLHXKDQ-YKXBDCQTSA-N 472.929 3.124 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl 25356761 PWDODUXAHDPITG-UHFFFAOYSA-N 499.347 3.369 0 40 JGAB O=C(COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)Nc1ccc(OCc2ccccc2)cc1 25795164 ASCFRTJYZDSFLH-UHFFFAOYSA-N 473.485 3.113 0 40 JGAB Cc1ccccc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 32478743 YADXUWWTMLBRTR-UHFFFAOYSA-N 455.502 3.129 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@@H]3C2=O)cc1 35882997 GCHIRDLXNRFFTK-CMCWBKRRSA-N 494.345 3.083 0 40 JGAB biogenic COC(=O)c1ccccc1-n1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3)no2)c1=O 38487330 HKUBTIMEKOFZDR-UHFFFAOYSA-N 454.442 3.037 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 40051869 GGJFPSFYGSQDJY-UHFFFAOYSA-N 482.968 3.378 0 40 JGAB Cc1ccc(OCc2cc(=O)n3c(C)csc3n2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 41089502 WTPGYPJOPXANOD-UHFFFAOYSA-N 488.525 3.187 0 40 JGAB O=C(Cc1csc(Cc2cccc(Cl)c2)n1)NCC(=O)Nc1ccc(-n2cncn2)cc1 58246141 UYWSEMMXRXHQTE-UHFFFAOYSA-N 466.954 3.265 0 40 JGAB O=C1c2ccccc2-c2ccc(C(=O)N3CCc4cc(S(=O)(=O)N5CCOCC5)ccc43)cc21 62630741 AFVWJYRGHSFVMQ-UHFFFAOYSA-N 474.538 3.122 0 40 JGAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286686 LZTVZGYJPGRYSA-XMMPIXPASA-N 465.550 3.323 0 40 JGAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccc(Cl)cc3)CC2)=C1C(=O)OC 67689719 AMIRMWBQUAYMTE-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB O=C(NCc1ccc(F)cc1F)c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1 96037708 MRFVAOGVBMSPGG-UHFFFAOYSA-N 453.493 3.400 0 40 JGAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 102832597 XIGKJYSLCCPVPM-IAGOWNOFSA-N 453.518 3.314 0 40 JGAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)s2)cc1 222620168 IDUVZYXRPUBDKK-UHFFFAOYSA-N 474.564 3.259 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223059614 DTBXNJSUCFLLRV-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB COc1ccc(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 223825047 OKYWAVCLRYYHAO-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224238025 DWUNHLKKVSQSGO-OAQYLSRUSA-N 459.612 3.013 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(C(F)(F)F)cc3)S(C)(=O)=O)ccc21 225059455 PULBKZBTBXOGAL-UHFFFAOYSA-N 459.471 3.024 0 40 JGAB CCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC 225537163 BOCJSWMGGJRLFU-GOSISDBHSA-N 464.559 3.340 0 40 JGAB COC(=O)[C@H](NC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccc(OCc2ccccc2)c(OC)c1 247812897 DQRLATNPTFNAIS-NNMXDRDESA-N 455.507 3.496 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260769794 HWIBBYFJVYKPFU-LJQANCHMSA-N 489.613 3.376 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)ccc3OC)C2)cc1C 408560847 QJFLEQJEENJXKM-QGZVFWFLSA-N 462.568 3.450 0 40 JGAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1 408581820 UOCKJBXSOOSBHW-OAQYLSRUSA-N 489.576 3.077 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 408616556 GZMCGONBJNEJAM-OGECGYFKSA-N 471.623 3.097 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c(C)c1 408663506 YMAIKMXVUBJRGC-AWEZNQCLSA-N 478.332 3.285 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2)cc1OC 409005771 VPQMTRXNSSKGGO-UHFFFAOYSA-N 480.586 3.480 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409096544 LJTIXIDMOLLDBB-SLTDHEAWSA-N 499.036 3.416 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(CC)c2=S)c1 409168717 NELYQOHZOKCDBV-UHFFFAOYSA-N 481.578 3.488 0 40 JGAB COC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)o1 409198944 ANLAGCDCEJGSMP-XDHOZWIPSA-N 463.421 3.404 0 40 JGAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)c(Cl)c4)C3=O)ccc21 409224984 LIPQYNWPYGHIME-CAOOACKPSA-N 474.901 3.345 0 40 JGAB CC(=O)N[C@@H](CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccs1 505965116 SDKISAUHHPMUST-INIZCTEOSA-N 478.621 3.348 0 40 JGAB Cc1ccc(C(=O)N2CCC(NC(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)CC2)cc1 589719036 NXCRFEVHZAQCRZ-UHFFFAOYSA-N 484.560 3.279 0 40 JGAB Cc1noc(C)c1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574978 GTBQXAFGAFVDIH-UHFFFAOYSA-N 455.555 3.211 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccn1)CC2=O)NC1CC1 958317835 RDXUITLDUIDHDD-VXKWHMMOSA-N 474.605 3.166 0 40 JGAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2133100 YSCZAEFCEHFIGZ-WHEQGISXSA-N 476.485 3.048 0 40 JGAB biogenic COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 2693811 XRQBTPCLPZEKRF-MJGOQNOKSA-N 496.010 3.071 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1 3289010 ZSJPZXATFUDBDG-GOSISDBHSA-N 471.984 3.175 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 6161832 QCDBEIBVNINPOZ-UHFFFAOYSA-N 484.969 3.197 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnnn3-c3ccc(OC)c(OC)c3)sc2c1 6631267 GZXJPFROVICBFS-UHFFFAOYSA-N 472.552 3.419 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6631758 IIGQDGWKPJDPSU-KRWDZBQOSA-N 457.600 3.432 0 40 JGAB NC(=O)c1nn(CC(=O)OCc2csc(-c3ccc(Cl)cc3)n2)c(=O)c2ccccc12 8772202 POKFYFHCKSKSAC-UHFFFAOYSA-N 454.895 3.016 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)CC2 8879786 ZOTWFLWEYQDTGC-IBGZPJMESA-N 466.563 3.478 0 40 JGAB biogenic CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2cccnc2)s1 8912461 RGKGUXUQRZSXOS-UHFFFAOYSA-N 457.986 3.430 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)Nc4ccccc4F)CC3=O)cc2)CC1 9095647 ZUSRXAVXABFATP-QGZVFWFLSA-N 459.543 3.238 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 9260959 UYAQIAYUWJCQSH-UHFFFAOYSA-N 489.395 3.420 0 40 JGAB Cc1nc(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)c(Cl)cc1Cl 9396755 FXSCZDLPCLSDMN-UHFFFAOYSA-N 462.236 3.210 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCc1ccccc1 9519827 AQLXSQGPGYITAY-UHFFFAOYSA-N 467.591 3.134 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc(-n4cnnn4)cc3)c2C)cc1 9634161 AANUPITZUJSKRN-UHFFFAOYSA-N 459.506 3.372 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 9641592 WPBJJTQMERDFSV-PSLXWICFSA-N 450.520 3.046 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 9716434 PUOGPWXKKHWSLA-UHFFFAOYSA-N 496.571 3.482 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1ccc(Cl)cc1 9749678 CMYAQXFQXGUDLE-LJQANCHMSA-N 481.977 3.476 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 9908204 KELOTQLGNGDGSD-NRFANRHFSA-N 481.509 3.249 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3cccc(OC)c3)CC2)cc1 11142406 BPQMBNGZAVJTSM-HSZRJFAPSA-N 458.580 3.468 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Br)c3)cc2)CC1 11853065 GOKJUHPFAQCXLA-UHFFFAOYSA-N 496.383 3.164 0 40 JGAB COc1ccc(NC(=O)NC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)cc1 12609661 OMQYYERUMCYOAT-UHFFFAOYSA-N 492.623 3.484 0 40 JGAB Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccccc1 12615377 GBSBKWNKXSCHRN-UHFFFAOYSA-N 456.593 3.394 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)COc2ccc(C(C)(C)C)cc2)c(=O)[nH]c1=O 13072677 CYRJYHKBWVKUNR-UHFFFAOYSA-N 468.554 3.422 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 13118037 AVUUYMFEUNOBGL-WGDIFIGCSA-N 465.598 3.301 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503108 HAGFBPPBQZTVDT-OAQYLSRUSA-N 481.590 3.055 0 40 JGAB O=C(c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)N1CCc2ccccc21 13646254 KEWNSJCRTYQQTC-UHFFFAOYSA-N 461.587 3.396 0 40 JGAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OCC 13713432 PXPQRQFWGWJWFE-KQWNVCNZSA-N 493.585 3.236 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)C1CCCCCC1 14705236 MAPCMWVVWSIJDP-UHFFFAOYSA-N 467.632 3.088 0 40 JGAB c1ccc(-c2csc3nc(CN4CCOCC4)nc(N4CCN(c5cnccn5)CC4)c23)cc1 14809002 GLMIUHSRRIFJNF-UHFFFAOYSA-N 473.606 3.307 0 40 JGAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1 15009690 ORUHFOWYSSWJJP-WOJBJXKFSA-N 475.530 3.400 0 40 JGAB CCN(CC)CCOC(=O)c1ccc(NCCC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 15083472 RLGZVANQLKGRJL-UHFFFAOYSA-N 461.584 3.242 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)CC2 18823566 UFLSMPPNCXUSSI-UHFFFAOYSA-N 484.618 3.178 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)cs1 19164100 PHUFHYIMWRREGT-RUZDIDTESA-N 490.541 3.480 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)cc1 19925859 GPNRVCZXRMIYLD-UHFFFAOYSA-N 473.624 3.383 0 40 JGAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)c2)no1 20024860 FKRVUBZULWHGBC-INIZCTEOSA-N 469.519 3.309 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1 20266528 LTEDCRZFSDAGGK-UHFFFAOYSA-N 450.539 3.110 0 40 JGAB O=C(COCc1cc(-c2ccc(F)cc2)on1)NCCCN1CCC(N2CCCCC2)CC1 20478962 GNQKVMOFMDUKMT-UHFFFAOYSA-N 458.578 3.454 0 40 JGAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1 20894410 RCUHZISFNIYTKG-NSHDSACASA-N 465.582 3.057 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)sc2c1CC[C@H](C)C2 21706360 UXEFMJNPBYYEPI-QIPPXTIRSA-N 461.584 3.489 0 40 JGAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(CCOc2ccccc2)CC1 22803316 POBGXNGUCQBFLS-UHFFFAOYSA-N 470.573 3.136 0 40 JGAB COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCC(C(N)=O)CC2)c1 22852440 OPYFYPNITISUJN-QGZVFWFLSA-N 453.524 3.052 0 40 JGAB COc1cc(OC)cc([C@@H](NC(=O)CCc2nc(-c3cccs3)no2)c2nccn2C)c1 24023854 QTEBTPBHRXSDHW-HXUWFJFHSA-N 453.524 3.387 0 40 JGAB O=C(Cc1cccc2ccccc12)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 24602246 HASDPMXVZUTSHO-UHFFFAOYSA-N 467.591 3.022 0 40 JGAB O=C(NCc1ccnc(N2CCOCC2)c1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25290837 VQKLCYYZZVBLRU-QFIPXVFZSA-N 458.562 3.240 0 40 JGAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c2cc3c(cc2o1)CCC3 25637702 CPUKZJPZOKIBRG-UHFFFAOYSA-N 478.492 3.206 0 40 JGAB Cc1oc2ncn(C)c(=O)c2c1C(=O)O[C@H](C)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 28180264 BHXLFHIFZVXAFR-SECBINFHSA-N 455.801 3.274 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c(OC)c1 30625569 CZWHTEZWMOBRCZ-OXQOHEQNSA-N 454.523 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(I)cc1 30847278 WFYXEWPEQFPGDV-UHFFFAOYSA-N 486.331 3.337 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)N1CCc2ccc(O)cc2C1 32921810 LQJCXTYYVBHRAL-UHFFFAOYSA-N 484.496 3.276 0 40 JGAB O=C(Cn1c2ccccc2c2ncn(Cc3nc(C4CC4)no3)c(=O)c21)Nc1ccc2c(c1)OCO2 33281055 WLSXNYKKBNGKCD-UHFFFAOYSA-N 484.472 3.027 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)[C@H]3CCCO3)CC2)cc1 40156959 LDPWAHBOTDTOKZ-RPWUZVMVSA-N 488.581 3.466 0 40 JGAB CC(=O)Nc1cccc2c1N(C(=O)C1CCN(S(=O)(=O)c3cc(F)ccc3F)CC1)CCC2 40157919 JYXMGULKEDBCSD-UHFFFAOYSA-N 477.533 3.303 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)c1ccc(F)c(F)c1 40161716 IUHOFRGAOYFDOI-SNVBAGLBSA-N 452.460 3.005 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CN2CCCC2=O)cc1 44848824 QTUSTFULGDVZDX-UHFFFAOYSA-N 450.520 3.257 0 40 JGAB O=C([C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 48990504 POHDEULWMBJJPS-HSZRJFAPSA-N 485.588 3.433 0 40 JGAB O=S(=O)(NCCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1Cl 57628641 DXMOZDDLUOGYKE-UHFFFAOYSA-N 458.809 3.203 0 40 JGAB CCOC(=O)c1sc(NC(=O)N2CCNC(=O)[C@H]2c2ccccc2)c(C(=O)OCC)c1C 58159844 GUPMXKGSLZRORS-MRXNPFEDSA-N 459.524 3.115 0 40 JGAB COc1cccc(-n2c(=O)[nH]c3cc(-c4nc(-c5ccc6c(c5)OCO6)no4)ccc3c2=O)c1 85601825 MTCBYCFCCMCICQ-UHFFFAOYSA-N 456.414 3.133 0 40 JGAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc2ncccc12 101501706 LUVNTVARMKSLRR-SLFFLAALSA-N 494.617 3.463 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222961621 QECLMFAMVFXKLU-NRFANRHFSA-N 481.565 3.064 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223881469 AJQOJXDBJXDJMO-INIZCTEOSA-N 483.993 3.043 0 40 JGAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224430780 ISUMXGBNACKVHN-MRXNPFEDSA-N 485.027 3.037 0 40 JGAB CCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225167060 FPBSLHBWGHQRCA-UHFFFAOYSA-N 466.972 3.364 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225239967 VFZXLLCEFFJMKL-DLBZAZTESA-N 498.020 3.432 0 40 JGAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225539968 MQFFZUPTEOPRIH-UYAOXDASSA-N 459.587 3.184 0 40 JGAB COc1cccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225551948 DCIQHXRHSYKONJ-GOSISDBHSA-N 450.988 3.498 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 229623569 AHCFMHQXOHBPPB-NMLBUPMWSA-N 480.318 3.055 0 40 JGAB O=C(CN1CC[C@H]2[C@@H]1CCCC(=O)N2Cc1ccc(F)cc1)NCCc1nc2ccccc2[nH]1 257290609 QDOLEQXBJMFNGK-GOTSBHOMSA-N 463.557 3.016 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260752773 DHNBWBPWWUWACH-HXUWFJFHSA-N 485.650 3.491 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260977094 KLJDEUHWCLLQEX-LJQANCHMSA-N 489.613 3.376 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 408606374 PBVLUKAFYDRCLT-AWEZNQCLSA-N 458.458 3.132 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408672062 YUFLOQJRHVVACG-MASOJFRBSA-N 470.831 3.036 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2CC)cc1 409157567 VXQMOOIAOQXJLL-UHFFFAOYSA-N 453.568 3.286 0 40 JGAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1 409348042 OMZLDVXIFASCFV-YBFXNURJSA-N 450.520 3.169 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C 409350800 ULKMSTIHSMQJTB-CYBMUJFWSA-N 487.969 3.477 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4ccc([C@@]5(C)NC(=O)NC5=O)cc4)cc3C2=O)c1 523846848 YKSJNOPUKZWYSP-MUUNZHRXSA-N 496.523 3.089 0 40 JGAB C[C@@H]1CCCN(C(=O)CSc2nc(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)C1 931931 YLOBUAAEIJVTRP-MRXNPFEDSA-N 477.656 3.433 0 40 JGAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2c(Cl)nc3c(C)cccn3c2=O)NC(=O)N1C 1464679 OZAVPVYQTXOPHN-GOSISDBHSA-N 452.898 3.370 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC[C@H]1CCCO1 3308658 NBUSPYBKCPRNIN-ROJDOSBLSA-N 452.338 3.398 0 40 JGAB Cc1cc(I)ccc1NC(=O)CSc1nnnn1-c1ccccc1 3618975 ZCYWOXRYLIHZBT-UHFFFAOYSA-N 451.293 3.306 0 40 JGAB CCOC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)C3CCN(C(=O)OCC)CC3)cc2)CC1 4099829 OEHNVORUFUXTEJ-UHFFFAOYSA-N 474.558 3.301 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8590413 XTZZAVASPGBCTA-UHFFFAOYSA-N 465.531 3.230 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JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cnc3sc(-c4ccccc4)c(C)c3c1=O)n2C 9714807 CJPCGKXWSDIFDI-UHFFFAOYSA-N 476.562 3.019 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cc(C)n(C4CC4)c3C)CC2)cc1 9726011 JHUCXNACUVFOAP-IZZDOVSWSA-N 455.580 3.189 0 40 JGAB Cc1cccc(-n2c(SCc3cc(=O)n4c(C)csc4n3)nnc2N2CCOCC2)c1 9726659 HUJRVAJEPJFZTM-UHFFFAOYSA-N 454.581 3.082 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1CCc1ccccc1 9857883 YNMRVKQDLUSLFL-UHFFFAOYSA-N 454.552 3.115 0 40 JGAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1 11904527 SPKCBXOQIRDDTP-UHFFFAOYSA-N 468.862 3.226 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccccc1C(F)(F)F 11964090 SKGCUAFLIXZODY-UHFFFAOYSA-N 491.495 3.259 0 40 JGAB Cc1cc(C)nc(SCC(=O)Nc2cccc(NC(=O)CSc3nc(C)cc(C)n3)n2)n1 12446249 DUNCMFLHKUCATM-UHFFFAOYSA-N 469.596 3.357 0 40 JGAB C[C@H]1CN(Cc2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)C[C@@H](C)O1 12727564 LUWYODLXBMECKY-IYBDPMFKSA-N 460.575 3.382 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccccc2Cc2ccccc2)c1 12786047 UAKYMTBLFMSPMR-UHFFFAOYSA-N 453.564 3.108 0 40 JGAB CSc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12874657 NYTUNYROHWCOGX-UHFFFAOYSA-N 476.620 3.239 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)N2CCOCC2)cc1 12911982 LNBAZPIBRWYKBZ-QFIPXVFZSA-N 457.958 3.279 0 40 JGAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c(F)cc1F 13020527 YBFPEHQERCBKPM-GFCCVEGCSA-N 458.508 3.161 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)oc(C)c1C(C)=O 13134581 YHUXIWTVYWVGIK-NRFANRHFSA-N 486.521 3.212 0 40 JGAB COc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)NC1CCCC1 13163921 IWLOPEUHPYZJJC-UHFFFAOYSA-N 468.579 3.374 0 40 JGAB C[C@H]1CCCC[C@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N[C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O 13388266 GAYZXSULDPNZOI-YIPPPDBNSA-N 494.636 3.287 0 40 JGAB O=C(CN(C1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1 13497007 GUJVYYYZANSQRX-UHFFFAOYSA-N 491.635 3.043 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501216 BFSADXPNZYHZDV-HXUWFJFHSA-N 496.568 3.092 0 40 JGAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 15974764 BSHFFXIQQVYQQB-VDNWNZSNSA-N 454.324 3.030 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCN(C)c2ccccc2)cc1 16724275 NUYFNERZHRUBRH-UHFFFAOYSA-N 453.564 3.387 0 40 JGAB O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1cccc2nsnc12 19077709 DNVOCGXESOQJKC-PDGQHHTCSA-N 473.474 3.118 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc12 19940923 IKHORVUGFSPTIQ-OFVILXPXSA-N 470.577 3.458 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 20107321 FOUOFADVGMLDLT-VWLOTQADSA-N 469.651 3.005 0 40 JGAB O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 20109257 MRDPRCNTZZFMET-UHFFFAOYSA-N 496.539 3.195 0 40 JGAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Br)c2)N1CCN1CCOCC1 20219683 ZLNPYJMBUBJPOH-FQEVSTJZSA-N 469.335 3.433 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(Br)c1 20675000 PFGGTRDLMFLXFL-RBUKOAKNSA-N 456.340 3.214 0 40 JGAB COc1cc(C(=O)NC[C@@H]2CCCO2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253935 YBDCYDBRQFCZDH-KRWDZBQOSA-N 482.986 3.232 0 40 JGAB COC(=O)C1=C(CSc2nnnn2-c2cccc(C)c2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 22831085 LFIILTSORLSOPO-OAQYLSRUSA-N 476.562 3.419 0 40 JGAB Cc1cccc2cc(CN(CCN3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 22928423 GTFNUDPKEBZVSB-RUZDIDTESA-N 493.656 3.470 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1Cl 30751967 RRQAVRPQOJVPCK-UHFFFAOYSA-N 452.916 3.124 0 40 JGAB COc1cc(/C=C/C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc(OC)c1 32808588 RVQVEDBVQCORPT-JXMROGBWSA-N 456.564 3.481 0 40 JGAB CCn1c(-c2cccs2)nn(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1=S 34875450 WKRKCDKZBIMXFE-UHFFFAOYSA-N 455.656 3.188 0 40 JGAB CCOC(=O)[C@@H]1[C@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=O)N[C@]1(O)C(F)(F)F 35026062 MMFAIGOZFPEUFP-GRDNDAEWSA-N 477.233 3.493 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945765 IIBPAJPQIWTNRN-XMMPIXPASA-N 478.568 3.147 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57594584 HHNIHLWDKYLUKH-NRFANRHFSA-N 482.585 3.033 0 40 JGAB CCCCCN(CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)[C@H](C)CCC 58032159 YMGRKRGCCKRXSC-LJQANCHMSA-N 451.656 3.445 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCN(C(=O)C(C)(C)C)CC1 58702538 NSNZRKWTQMFPAF-UHFFFAOYSA-N 464.488 3.408 0 40 JGAB COc1cccc2sc(N3CC(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)C3)nc12 77101406 UBUCFDXRXWMOAV-UHFFFAOYSA-N 450.564 3.293 0 40 JGAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)NC1CCN(Cc2ccc(F)cc2)CC1 95477968 VMELPFDSCACIDZ-LJQANCHMSA-N 456.953 3.420 0 40 JGAB O=c1c(CN2CCCCCC2)coc(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1 101373985 PTOYMOSDUMUEFK-UHFFFAOYSA-N 459.562 3.057 0 40 JGAB C[C@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 103061479 SSCGIBCSMFJKJK-WCFLWFBJSA-N 458.820 3.180 0 40 JGAB 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COCc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)c1 643558475 DNZCXMYLODOJHZ-QGZVFWFLSA-N 487.984 3.036 0 40 JGAB CN1CCN(CC(=O)N2CCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)CC1 643582275 PXFXVRWYXPQXLD-NOZRDPDXSA-N 470.658 3.099 0 40 JGAB CN1CCC[C@H](CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)C1 643584828 UQSNMZMCFIAWMA-OAQYLSRUSA-N 451.611 3.238 0 40 JGAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)CC(F)(F)F)C[C@@H]2CO3)c1 1772594746 QWVAFAQSKATYBS-QGZVFWFLSA-N 463.456 3.158 0 40 JGAB O[C@H](COc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1)CN1CCc2ccccc2C1 789025 SXQYYQFUIJJVEI-NSOVKSMOSA-N 488.628 3.283 0 40 JGAB CC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccccc3)n2)c1 883611 ZFGZQDIKEANUOE-UHFFFAOYSA-N 460.538 3.025 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3C(=O)OC)cc2c1 885332 LNPKUAVJMBRSOE-UHFFFAOYSA-N 482.606 3.474 0 40 JGAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)c23)C1 928922 RFAWXDNQPPLHIF-CQSZACIVSA-N 456.593 3.486 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1 1364094 MPQRIDPCTHFLIM-OAHLLOKOSA-N 489.550 3.339 0 40 JGAB CNC(=O)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 1641842 OONUEIPUZLURQN-UHFFFAOYSA-N 452.530 3.269 0 40 JGAB COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cc1 3183349 QMPISESLRCGDBP-JOJLFNBHSA-N 497.576 3.333 0 40 JGAB CCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc(C(=O)OC)ccc2c1=O 3370419 SMTYTHMSYDKLTQ-UHFFFAOYSA-N 483.546 3.120 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1 8452232 DRQUAKKIJWHUOT-PZDOZLBDSA-N 466.534 3.254 0 40 JGAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 8723871 NFSAFZHZBKDBRT-UHFFFAOYSA-N 474.380 3.387 0 40 JGAB NS(=O)(=O)c1ccc(CCn2c(SCc3nccn3C(F)F)nc3ccccc3c2=O)cc1 8778660 PHOGEPOXPMMORL-UHFFFAOYSA-N 491.545 3.171 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccco4)C3=O)c2C)cc1 8966006 LLASKNSPWNMVGI-UHFFFAOYSA-N 463.490 3.123 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@@H]3SC2(C)C)cc1 8994078 QMTJKXRSGBLKIR-OFNKIYASSA-N 456.564 3.420 0 40 JGAB biogenic O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCC(Cc2ccccc2)CC1 9012969 WWABNRKDYYDAPE-UHFFFAOYSA-N 478.998 3.033 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1F 9041917 DAACLAFXBIVWMI-XOBRGWDASA-N 493.285 3.404 0 40 JGAB biogenic CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccccc2OC)CC1 9127150 NDEXYGJBIORSAD-UHFFFAOYSA-N 474.627 3.120 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C 9263741 WVDQMPBZMJUNAW-YOEHRIQHSA-N 450.008 3.228 0 40 JGAB COc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N(C)Cc1ccccc1 9393037 RXXKWTAMXTUVEQ-FQEVSTJZSA-N 482.558 3.086 0 40 JGAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2Cl)c2ccccc21 9519599 ILFAWMKVQHAWDR-UHFFFAOYSA-N 475.998 3.253 0 40 JGAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 9569430 JOQFWORGMSEROJ-UHFFFAOYSA-N 475.526 3.063 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 9689863 JKJITGIFJYNNQB-QGZVFWFLSA-N 495.026 3.368 0 40 JGAB CCOc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 10272645 OEVSQZCXKDLCQJ-UHFFFAOYSA-N 460.581 3.366 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3cc(Cl)ccc3OC)=C2C(=O)OC)cc1 10273563 DAXUVOUGSNNTCL-FQEVSTJZSA-N 494.953 3.002 0 40 JGAB Cc1cc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc(S(=O)(=O)N(C)C)c1C 10904301 LHRBUTZKRKOAFN-UHFFFAOYSA-N 454.596 3.345 0 40 JGAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CC=C(c2c[nH]c3ccccc23)CC1 11074922 PUEIVEFYRMDOEM-QFIPXVFZSA-N 460.559 3.397 0 40 JGAB CCOC(=O)/C=c1\s/c(=C\c2ccc(C(C)(C)C)cc2)c(=O)n1CC(=O)Nc1cccc(F)c1 12551502 HITCIUBOUYXNKP-OZGGYQQWSA-N 482.577 3.158 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cn1)c1cccs1 12556143 OGRZUKJJGYGOSJ-NRFANRHFSA-N 475.574 3.441 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)CC2)cc1 12689778 UAPAHFYIVOBOJM-UHFFFAOYSA-N 467.595 3.345 0 40 JGAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 12714622 KIEZVYQJTDBCJU-HXUWFJFHSA-N 497.577 3.181 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@H](c2ccccc2Cl)N(C)C)C(C)C)cc1 12802264 ZHVCNBMRYRRFQW-RTWAWAEBSA-N 452.020 3.370 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN3CCC(C(=O)N4CCCC4)CC3)n2)cc1OC 12810857 HNFZGAANNGKVMJ-UHFFFAOYSA-N 458.584 3.100 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nc2cc(Cl)ccc12 12862087 SYISQNVWSLAQQP-UHFFFAOYSA-N 487.796 3.390 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 13113213 ACKHNWZYYDBRDT-TZIWHRDSSA-N 484.549 3.014 0 40 JGAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13114816 MJWBCEVCFIBYQI-CYBMUJFWSA-N 463.610 3.437 0 40 JGAB COC[C@@H](C)NC1=NN=C(c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)CS1 13131093 JKHDQEDYZPJWIN-OAHLLOKOSA-N 466.611 3.323 0 40 JGAB CC[C@@H](c1nnnn1Cc1ccco1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496016 OMPCDOFADJGBGV-NRFANRHFSA-N 450.543 3.108 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1 13501291 ATRGLUOXQMZJIC-UHFFFAOYSA-N 478.480 3.018 0 40 JGAB CC(C)[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502837 LTRPASPBSQUXGM-HSZRJFAPSA-N 487.553 3.071 0 40 JGAB O=C1C[C@H](SC(=S)N2CCOCC2)C(=O)N1c1ccc(Br)cc1Br 13577028 HEKGOCAQHUUSOF-LBPRGKRZSA-N 494.230 3.194 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(C)cc1)S(C)(=O)=O 13686217 SXNOIBHREBHDDI-UGKGYDQZSA-N 473.595 3.087 0 40 JGAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712757 ACBFEMDTRJFJSJ-SFHVURJKSA-N 482.942 3.097 0 40 JGAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 13769466 LLZVJEPPGQBFQE-KAOXLYBCSA-N 454.461 3.343 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 13956352 RTEAKZKMLVXUJO-UHFFFAOYSA-N 478.622 3.229 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC(c1ccccc1)c1ccccc1 14022742 HVGPDNPTZXIQED-FQEVSTJZSA-N 480.586 3.381 0 40 JGAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc12 14083669 MCJGEBNRUFLOQI-SFHVURJKSA-N 493.054 3.053 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 14239328 WPHLEAYUQOVYQV-XMMPIXPASA-N 488.606 3.304 0 40 JGAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@@H]1CCCN12 15999109 YYPVCPVJHWPEMG-DNBVQBCISA-N 465.937 3.194 0 40 JGAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16010251 IVMSTAWTXQNUGE-DFIMXKNXSA-N 485.515 3.261 0 40 JGAB Cc1ccc(OCc2nc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cs2)cc1 16227765 XZSWZJSRKADUQX-UHFFFAOYSA-N 471.604 3.318 0 40 JGAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 19824641 HFUDSZBTZFLLDY-IBGZPJMESA-N 480.634 3.307 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193808 YZMGRGAXMRFVKQ-UHFFFAOYSA-N 477.587 3.214 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 21848202 FBTFMVGWAHGFCM-UHFFFAOYSA-N 484.544 3.025 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 21993451 MKGKMIGTHBIHHS-ROUUACIJSA-N 499.589 3.035 0 40 JGAB COCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22253898 LPVVOCLCLQOHQJ-UHFFFAOYSA-N 470.975 3.090 0 40 JGAB O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 24818665 GAAXKTYJKWKHON-UHFFFAOYSA-N 474.380 3.387 0 40 JGAB C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)C(=O)N(Cc1ccccc1)Cc1ccccc1 24923774 QOFMLPAYTOCUHG-NLFFAJNJSA-N 484.556 3.267 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 27747201 ZOSWDALVUFBKKN-UHFFFAOYSA-N 451.548 3.458 0 40 JGAB CCOc1ccc(NC(=O)NC(=O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OCC 30003802 AGDDNRQSZVMDHI-UHFFFAOYSA-N 488.972 3.244 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1 30777575 FVOMAJLCZLVQRJ-OAQYLSRUSA-N 471.623 3.062 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)c1 31290295 FKMZPKLLLBWLMG-OAHLLOKOSA-N 456.495 3.318 0 40 JGAB CCn1c(SCC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)nc2ccccc2c1=O 31689973 KIPAPCGPHSRCLJ-UHFFFAOYSA-N 450.564 3.060 0 40 JGAB COc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3CC(=O)Nc2ccccc2OC)cc1 32104085 IQKNYIYIJGXRNB-UHFFFAOYSA-N 451.504 3.085 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCC[C@@H](CCC(N)=O)C3)cc2)c1C(F)(F)F 60373813 JUQAZVZQJDBHDD-AWEZNQCLSA-N 466.460 3.186 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1cccc(Br)c1 62569364 PGEHLBNPPKTERO-LJQANCHMSA-N 495.395 3.172 0 40 JGAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1-c1ccccc1)N1CCOCC1 64987171 UESHPJDCZYKIDQ-UHFFFAOYSA-N 452.536 3.047 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccc2c(c1)OCCO2 67317563 LAWWOACSQDOQNX-UHFFFAOYSA-N 492.454 3.069 0 40 JGAB COc1ccc([C@@H]2Nc3onc(C)c3[C@@H](c3ccc(OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1 72332965 RHUMYSNAJCPLIW-RTWAWAEBSA-N 490.516 3.336 0 40 JGAB COc1cc(/C=C2/N=C3CCCCCN3C2=O)ccc1Oc1nn2c(=O)cc(C)nc2s1 97046522 CVLHAWOSLXRXCR-RVDMUPIBSA-N 451.508 3.416 0 40 JGAB CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@@H]1CCN([C@H](C)c2ccccc2)C1 106132156 FNAKJDLXBACTLA-ZHCYEPILSA-N 460.578 3.064 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 138586742 CXLIBQGDRUNCDA-YLJYHZDGSA-N 452.507 3.027 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223863151 NDRONHIPQHJQEJ-IFXJQAMLSA-N 473.016 3.166 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224131982 IVDVXJVJVDFDMJ-QFIPXVFZSA-N 495.592 3.455 0 40 JGAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400086 NCRLQYQAFYIQKA-HSZRJFAPSA-N 476.595 3.222 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224679041 VJSFSCCHDXWXFN-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225081292 LRSYMKKKZJQLGF-NHCUHLMSSA-N 473.639 3.256 0 40 JGAB Cc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225125391 JNLKLOZXRJXKCD-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)c(Cl)c2)cc1OC 225504369 LALDSVYSIVYQJO-UHFFFAOYSA-N 477.764 3.379 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245229808 GDURRJYTWFTNDI-ISJRUSPKSA-N 460.502 3.080 0 40 JGAB CC(=O)N[C@@]12CN(CC(=O)Nc3cccc4c3CCCC4)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257279764 OIBXYHJOIIPADD-RTVRTQBESA-N 460.622 3.387 0 40 JGAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CC3CCN(c4ncccn4)CC3)[C@H]1CCCC(=O)N2 257316461 VFRMONKIJFXXNZ-KHVXQDHOSA-N 461.610 3.354 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260704435 ANRIKJLFRJMCSP-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 408583650 JCWRFUCBRFYFQY-QHCPKHFHSA-N 451.548 3.482 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408659897 KGTUWJZYZSRWLV-RCQCCBJZSA-N 474.557 3.428 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409057584 KDFLXCBLBNGFAQ-JWQCQUIFSA-O 457.554 3.086 0 40 JGAB CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 409115502 MOPNLRXBODECNR-UHFFFAOYSA-N 452.960 3.101 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2cccc(OC)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376540 ZAAVPADZUNGGHH-UHFFFAOYSA-N 498.561 3.140 0 40 JGAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)N2CCCC2)c(OC)c1 409379496 YIERIUSKVKQZGA-NRFANRHFSA-N 457.552 3.464 0 40 JGAB CN(Cc1cccc(OC(F)(F)F)c1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1595650037 XQYIFXJUGGHXSP-MJGOQNOKSA-N 452.429 3.316 0 40 JGAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C 633743 MDNQQPIUZXHKGC-UHFFFAOYSA-N 495.605 3.214 0 40 JGAB COc1ccc(OC)c([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1 1376269 XTLVJEYOBABROX-VWLOTQADSA-N 491.548 3.336 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2)nn1 2685646 RKCZJUPBZFCCID-UHFFFAOYSA-N 450.476 3.397 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)c1 3347339 DIQPUPNRZHJKNJ-UHFFFAOYSA-N 451.961 3.253 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)cc(=O)oc2c1 3366641 HEGVWEUEMZEKNJ-QHCPKHFHSA-N 486.546 3.106 0 40 JGAB CCCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(=O)c2c1ncn2CCC(C)C 8826036 FQDQRTUSHLISLM-UHFFFAOYSA-N 451.571 3.333 0 40 JGAB Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)cc(=O)c2c1 8869085 SKCWVQYSBIIILE-HOTGVXAUSA-N 456.520 3.152 0 40 JGAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)NC(c1ccccc1)c1ccccc1 9056690 YIOYRIXWABSRQI-LJQANCHMSA-N 497.642 3.489 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)c2cc1Cl 9120344 LHLBZHLKCVMHKZ-UHFFFAOYSA-N 474.922 3.317 0 40 JGAB COc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 9158719 ANVTUJUORUINPR-KGLIPLIRSA-N 462.593 3.051 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1OC 9193644 IXXMEYSLXRRLMU-AREMUKBSSA-N 459.502 3.332 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@H]1c1cccs1 9314377 KTQSHXRZHZRFGX-FQEVSTJZSA-N 493.651 3.332 0 40 JGAB CCN(CC)C(=O)CSCC(=O)OCC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 9491002 DUGYGNFSQPQDIZ-GOSISDBHSA-N 485.606 3.261 0 40 JGAB CCOc1ccc(NC(=O)COc2cccc3cccnc23)cc1S(=O)(=O)N1CCCC1 9495037 OORZCKZEYFDAII-UHFFFAOYSA-N 455.536 3.436 0 40 JGAB Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)c1C 9518190 YWJMTUKRULAYKD-UHFFFAOYSA-N 459.478 3.230 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccccc1 9548577 VWPJNYCPNNWQJH-IBGZPJMESA-N 472.636 3.234 0 40 JGAB COc1ccc(CCNC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1 9628169 RZDWCAYVLFVIOA-UHFFFAOYSA-N 455.536 3.323 0 40 JGAB COc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCC[C@H]1C 9637551 KKETWCQNSVSSGJ-MRXNPFEDSA-N 471.579 3.403 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9714482 QDPKURHZUHSQMR-HXUWFJFHSA-N 470.620 3.370 0 40 JGAB CCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849583 SHSYTGTWJQKHEP-UHFFFAOYSA-N 463.929 3.225 0 40 JGAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(OC)c(O)c(OC)c1 10353793 QDHFWXUYAGQHOA-OAQYLSRUSA-N 486.546 3.454 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)cc1 10757241 RKOVFOOYBQPDDH-UHFFFAOYSA-N 466.503 3.094 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCc1coc(-c2cccs2)n1 10883003 XSZOEKMEIAAMDE-UHFFFAOYSA-N 475.470 3.287 0 40 JGAB COc1ccc(CCN(C)C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC 11777860 CBUSRHZDSFNHSG-UHFFFAOYSA-N 492.502 3.078 0 40 JGAB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)c4ccc(CCNS(C)(=O)=O)s4)cc3c2C1 12691085 YRNLRVUZTUWFMM-CQSZACIVSA-N 474.604 3.486 0 40 JGAB CC(C)COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 12776419 ABQRDDATCNOJGE-UHFFFAOYSA-N 474.579 3.029 0 40 JGAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cs2)cc1OC 12806751 LVXCSCITWRFYEA-UHFFFAOYSA-N 491.566 3.113 0 40 JGAB Cc1cc(NC(=O)[C@@H](OC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2ccccc2)no1 12895379 KACZBBVCFOCSIL-FQEVSTJZSA-N 455.492 3.060 0 40 JGAB COCCN(C(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12)[C@@H]1CCS(=O)(=O)C1 12983963 MZWCEWCZWJEJMH-QGZVFWFLSA-N 491.660 3.421 0 40 JGAB COc1ccc(NC(=O)N2CCN(C(=O)[C@H](Cc3cccc4ccccc34)NC(C)=O)CC2)cc1 13084787 REDYAJIWXRJQFY-VWLOTQADSA-N 474.561 3.272 0 40 JGAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495561 VQUSPYSDSVKHGT-GHTZIAJQSA-N 492.536 3.017 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 14115325 UYSIOUISJANKBA-DEOSSOPVSA-N 480.524 3.477 0 40 JGAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1N 14406115 GZRXSWRPZCVERF-UHFFFAOYSA-N 465.320 3.303 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)NCc2cnn(-c3ccccc3)c2)cc1 14813823 GOPCZBDTYDVWHE-GOSISDBHSA-N 455.584 3.463 0 40 JGAB C[C@@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 15306268 JGWQELSUJNJYBX-TZYHBYERSA-N 470.319 3.200 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 20150737 NAYVQKHVALSQQO-MTPWMDRRSA-N 478.545 3.318 0 40 JGAB 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O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1ccc2[nH]c(C(F)(F)F)nc2c1 32933467 SFYVOZDLCAKUCN-UHFFFAOYSA-N 467.477 3.076 0 40 JGAB CN(C)C(C)(C)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1cccnc1 48331699 KJXHATMDDBCDBX-UHFFFAOYSA-N 487.453 3.378 0 40 JGAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccsc4)CC3)O2)c1 96036632 HOBUVWJFSQRYKP-NRFANRHFSA-N 452.580 3.160 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(C)cc(C)cc3n2CC(=O)OC)cc1 100910575 NTIQVLANJXCWPR-VHXPQNKSSA-N 489.619 3.264 0 40 JGAB C[C@@]12N=c3s/c(=C\c4ccc(F)cc4)c(=O)n3[C@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 100936038 XAJFBXDHJJFSFZ-HKSLHJMKSA-N 485.540 3.464 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/Nc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 100964356 AMSNTHYRTYBWQZ-UBXANZILSA-N 483.977 3.482 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 108872766 YPKMSPSCNXSNLE-MRXNPFEDSA-N 461.559 3.393 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222698717 BBIBUUWNWMRZKC-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1 223113963 JIVTVTCYVRLFAI-UHFFFAOYSA-N 485.562 3.403 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(N4CCCC4=O)cc3)s2)c1 223659139 HZNCNOBLEOMCAB-UHFFFAOYSA-N 457.537 3.026 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223853679 NIYMSTMSUBIEHL-SFHVURJKSA-N 478.636 3.310 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)cc1 224134584 HIAKNJXHJWMASZ-NRFANRHFSA-N 473.639 3.113 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224332833 UCRZNXODEGELCE-FQEVSTJZSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225148973 XBGPEJSYUGKPFB-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 249995663 NNBGLBHZLWUFAY-VDZJLULYSA-N 455.418 3.296 0 40 JGAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@H]2c2cncc(N(C)C)n2)CC1 257306169 STEPCPYVJJRDJS-QFIPXVFZSA-N 453.562 3.217 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 260767434 OHTCFRFWDPPBSY-CQSZACIVSA-N 476.580 3.406 0 40 JGAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260910355 YCUVFDTZGLFPQS-GOEBONIOSA-N 473.378 3.494 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccc(Cl)cc3)c2)CC1 408559507 MGNBGSKKINJZIN-UHFFFAOYSA-N 495.985 3.454 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC 408703585 UAKPWFZVIIAYMI-UHFFFAOYSA-N 459.568 3.262 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)cc(Cl)c2O)C1=O 409238640 KQWHNESHUVHRSP-AUWJEWJLSA-N 480.702 3.348 0 40 JGAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC 409261871 FQMYDTNZKCMFMG-UHFFFAOYSA-N 464.584 3.139 0 40 JGAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@H](C)C(=O)N(C)C)nnc1-c1cccnc1 501548850 HJONVTNUVLAUGI-MRXNPFEDSA-N 452.584 3.138 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)cc1OCCCn1cccn1 585281481 JRVRVCKAQHLVEA-SVBPBHIXSA-N 481.593 3.046 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 680815 LMIGQKNVIULNHV-WNPPMXKSSA-N 495.601 3.246 0 40 JGAB COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O 1082870 FWZKNPRCZCUJMQ-UHFFFAOYSA-N 458.419 3.345 0 40 JGAB biogenic CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nnc1-c1cccs1 2618999 MKUMNLIJFHBQOE-UHFFFAOYSA-N 451.599 3.008 0 40 JGAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1csc2c1CCCC2 3451215 YVLWYKZQKKEOCK-UHFFFAOYSA-N 498.626 3.470 0 40 JGAB COc1ccccc1N1CCN(CC(=O)Nc2ccc(I)cc2)CC1 3567437 ZAQWTBRHUDYDHF-UHFFFAOYSA-N 451.308 3.061 0 40 JGAB COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 8582470 DTZMXLJFFPUVDH-UHFFFAOYSA-N 497.617 3.357 0 40 JGAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8824289 FXRTWVIAZFKJFY-QFIPXVFZSA-N 470.591 3.442 0 40 JGAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9255505 IQSQELLSZDMKFW-OALUTQOASA-N 471.604 3.409 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2=O)cc1 9288748 VQBBZZSHEXWYFR-INIZCTEOSA-N 459.568 3.154 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2)c(=O)n(-c2ccccc2)n1C 9495533 JRAUFQWKSNQRGY-RTWAWAEBSA-N 474.517 3.342 0 40 JGAB COc1ccccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C 9519231 ZGFKSCCBFMURRR-HNNXBMFYSA-N 465.941 3.395 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CC[C@H]2CCCC[C@H]2C1 9546657 KWGZQFHTVXFBFL-MSOLQXFVSA-N 459.591 3.374 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)c1 9606910 OBLQPWRNQHQKHU-SFHVURJKSA-N 473.576 3.269 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 9665129 VFEMHNUNCWVVSM-IMFGXOCKSA-N 450.601 3.267 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(S(C)(=O)=O)cc1 9666887 JHQAIERTRDDEST-SFHVURJKSA-N 498.626 3.328 0 40 JGAB Cc1nn(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)c(C)c1S(=O)(=O)N1CCC(C)CC1 9836652 IHLHZCDIXLLHNN-OAQYLSRUSA-N 476.643 3.401 0 40 JGAB N#Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 9974190 YDWRXJCFUMRTDE-LEWJYISDSA-N 458.426 3.033 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)n1C1CC1 9993014 FPZIILYZCSAUAZ-UHFFFAOYSA-N 470.020 3.480 0 40 JGAB COc1cc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2cc1OC 10186869 FJEXXGMWQAFYSB-UHFFFAOYSA-N 467.594 3.414 0 40 JGAB C[C@]1(C2CC2)NC(=O)N(CC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1=O 10908465 LCISYCHPJBUUNB-RUZDIDTESA-N 461.497 3.015 0 40 JGAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)ccc1N1CCCC1=O 11753289 UKMMVGDPGWNTPK-UHFFFAOYSA-N 485.606 3.478 0 40 JGAB CCc1nn2c(nnc3c(=O)n(-c4ccc5c(c4)OCCO5)ccc32)c1-c1ccc(OC)cc1 12406626 IWJDVUBOSICCID-UHFFFAOYSA-N 455.474 3.438 0 40 JGAB Cc1cc(C)c2c(=O)n(CC(=O)N[C@@H](C)CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1 12446323 VITFACODZHCDBO-IBGZPJMESA-N 456.546 3.302 0 40 JGAB Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12481551 AVPLKVSERCUXRN-QFQXNSOFSA-N 487.560 3.398 0 40 JGAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2nccn2C)cc1 12580074 RYUHXQLMUZOCOI-HSZRJFAPSA-N 482.606 3.044 0 40 JGAB C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)N[C@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1 12805791 JWLINDLDNVEGPQ-CKLHPWMDSA-N 466.534 3.260 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)C1=O 12807945 DZUJNSPULZEMRO-OFNKIYASSA-N 452.511 3.065 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C(=O)N1CCCCC1)c1ccccc1 12934603 CBWRRWIYIMGEIA-VXKWHMMOSA-N 458.580 3.287 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 12939298 ORTPSLJUMMWTMH-UHFFFAOYSA-N 486.739 3.017 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1 12995381 ROJKZSLVOKEKBW-UHFFFAOYSA-N 468.959 3.419 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 13084712 VPZGYXSIRUZZEQ-QHCPKHFHSA-N 453.558 3.155 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc4oc(C)nc4c3)CC2=O)cc1 13116140 YVIVBGRWCLWLTH-INIZCTEOSA-N 470.551 3.158 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 13121428 UTNHJODGAXNRCB-MRXNPFEDSA-N 470.599 3.057 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@H](C)OC(=O)CCNS(=O)(=O)c4ccc(F)cc4)[nH]c(=O)c23)C1 13146065 ZWIKTFISCKUATK-STQMWFEESA-N 493.582 3.221 0 40 JGAB O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCCc1ccccc1 13501582 FOKJKWRAGHOMHY-UHFFFAOYSA-N 450.564 3.250 0 40 JGAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc2c(C)cccc2s1 13956448 UHJVVMALMSPIRR-UHFFFAOYSA-N 456.553 3.470 0 40 JGAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CC[C@@H](C)C2 14505200 IGZLVILSZQRWBQ-OAHLLOKOSA-N 492.619 3.323 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3coc(-c4cccs4)n3)cc2)C[C@@H](C)O1 14710742 WFLUVFLLIYVZBF-GASCZTMLSA-N 461.565 3.131 0 40 JGAB CC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019479 HHOWUTMNKRFHEJ-CQSZACIVSA-N 465.535 3.235 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 15987302 CGAMFBLKDIWBOA-MTQWCTHYSA-N 469.335 3.293 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccn4)nc4ccccc34)cc2)CC1 16806068 OLZJXPJSDVANGP-UHFFFAOYSA-N 487.585 3.485 0 40 JGAB Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4cccc(Br)c4)no3)cnc21 16844682 KFAMCXZDWGAJAU-UHFFFAOYSA-N 478.310 3.206 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2c(s1)-c1ccccc1CC2 18151321 BQJBYFFJVZOBFC-UHFFFAOYSA-N 468.600 3.465 0 40 JGAB O=S(=O)(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(Br)s1 19797330 YWHRENCSWSHLGU-HNNXBMFYSA-N 487.422 3.399 0 40 JGAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1 19825360 ZODMPYVPQIHKHZ-UHFFFAOYSA-N 494.661 3.444 0 40 JGAB O=C(c1ccncc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503616 UFBYFDPBMSTPSA-NZQKXSOJSA-N 470.573 3.002 0 40 JGAB biogenic,in-vitro CCOc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)cc1 22227922 WBIHQRLARSLMTO-UHFFFAOYSA-N 475.032 3.290 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 23129465 JCXOYKHEXCFVSE-UHFFFAOYSA-N 499.658 3.378 0 40 JGAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)nc2sccn12 23732125 OGPQXDACAQVQNE-UHFFFAOYSA-N 472.636 3.310 0 40 JGAB COc1c(-c2ccc(OC(C)=O)c(OC(C)=O)c2)oc2cc(OC(C)=O)cc(OC(C)=O)c2c1=O 27858259 IRJPBMYKKVBCHS-UHFFFAOYSA-N 484.413 3.170 0 40 JGAB biogenic CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2 28647858 YCZVOXQUTZHXST-INIZCTEOSA-N 456.973 3.150 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CCN2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 29820618 RJJBZQJUJHPTRG-LJQANCHMSA-N 499.420 3.463 0 40 JGAB O=C(O)[C@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(c2ncc(Br)cn2)CC1 32100718 MJSKHMYGSITTBU-INIZCTEOSA-N 450.724 3.322 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 32996232 RDRBNWZCXOBUIH-UHFFFAOYSA-N 495.630 3.254 0 40 JGAB COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 43746748 OGQCTAMMMCLXTA-MFQOHKFHSA-N 471.557 3.378 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945203 WRCQWDUEWNAKLH-QHCPKHFHSA-N 480.996 3.271 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)N1CCCC1 59060270 BDNBQZRNWSAUGH-OAQYLSRUSA-N 471.989 3.243 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1 67218107 FTMOGGZLJAXQSU-UHFFFAOYSA-N 468.922 3.464 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C(C)C)CC1 67235896 BGJGPCBYXWWQQB-UHFFFAOYSA-N 455.584 3.063 0 40 JGAB COC(=O)C[C@@H](c1ccc(OCC(N)=O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114679 KTXNDQRACUIFMR-SFHVURJKSA-N 489.480 3.430 0 40 JGAB biogenic CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223831965 IPQWKRBFJDTCLN-GOSISDBHSA-N 480.030 3.212 0 40 JGAB COC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 223963791 YMIWWBYHCLHFPB-UHFFFAOYSA-N 460.552 3.228 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2cccc(OCc3ccccc3)c2)cc1 224235365 VKPPXFZJYXRNNT-UHFFFAOYSA-N 454.548 3.325 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224238587 SOIOKFVQRXTCKM-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224574936 PJPIVMSGIXPLGV-HSZRJFAPSA-N 491.629 3.480 0 40 JGAB COc1cccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 225320499 SKWLGTBEQUPVPO-UHFFFAOYSA-N 464.594 3.244 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 226405995 XCMSAFCBEDRQIJ-RWQNTZCISA-N 474.513 3.355 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccccc1C 256055509 JIKFAZOWNBYLOK-HMAPJEAMSA-N 499.552 3.095 0 40 JGAB COCCNc1nc(C2CCN(CC(=O)Nc3c(C)nn(C)c3C)CC2)cc2ccccc12 257336716 YPSCNVXYLJGXAT-UHFFFAOYSA-N 450.587 3.462 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261041597 YQSTZYSPSBZNIR-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2C)cc1 409349335 PWYCGOACSILUFD-UHFFFAOYSA-N 467.551 3.212 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1cc(C)cn1 585274153 WULQYZYHZBDOSJ-AREMUKBSSA-N 485.556 3.061 0 40 JGAB O=C(Cc1noc2ccccc12)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555910 JAPKBUWKPRXEHO-NEKDWFFYSA-N 482.540 3.189 0 40 JGAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNS(=O)(=O)Cc4ccccc4)[C@@H](C)C[C@H]32)cc1 1775964467 YVEKZMHUUACNLD-PVERMEFCSA-N 456.608 3.230 0 40 JGAB biogenic,in-vitro COCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2108552 WZOJNNKFPDBRLV-HFZDXXHNSA-N 477.561 3.295 0 40 JGAB biogenic CCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC 2251933 HZMUYMXZRJJYAV-KQWNVCNZSA-N 493.585 3.236 0 40 JGAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)cc1OC 3009029 LCPPKGXSSVULPG-UHFFFAOYSA-N 461.927 3.153 0 40 JGAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3352032 QXNAEXICSCPJNG-OAQYLSRUSA-N 456.564 3.052 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6462265 WQFOLGIJWFSVBW-KRWDZBQOSA-N 473.555 3.007 0 40 JGAB O=C(NCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 8595622 FCQSGXANJRIIHV-CQSZACIVSA-N 450.973 3.062 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCSc2nc3ccccc3s2)CC1 8966380 ICMJMPVJNDMVEN-UHFFFAOYSA-N 480.637 3.307 0 40 JGAB C[C@@H](Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)C(=O)N[C@H]1CCS(=O)(=O)C1 9545054 BOPMDCFUNYNCLC-HIFRSBDPSA-N 477.922 3.309 0 40 JGAB CN(C)Cc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 9663353 PQTBGRPAZZIRFV-QFIPXVFZSA-N 493.633 3.101 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cc(Cl)ccc3Cl)CC2)cc1 9677715 YNUUGGQRFKEDTM-UHFFFAOYSA-N 473.378 3.350 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccncc2)cc1 9973055 QYZDBEVSUBUCEL-NHCUHLMSSA-N 462.458 3.173 0 40 JGAB O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11330651 SEYBNAYMXGNDNY-KRWDZBQOSA-N 495.523 3.130 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccc(F)cc1 11666254 JAVGYUFDGSMZSO-UHFFFAOYSA-N 471.539 3.196 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(C)c(C)c3)c(=O)n2C)cc1 12236966 OGKILYVNQPAJFT-UHFFFAOYSA-N 479.562 3.339 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c2ccccc2O1 12524911 BXZMSQAQRQYLCO-XLIONFOSSA-N 450.520 3.032 0 40 JGAB COc1ccc(N(CCC(N)=O)C(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)cc1 12635392 SNZSMICCXQGMSJ-UHFFFAOYSA-N 494.621 3.185 0 40 JGAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2cccc(OC)c2)N2CCCC2)C(C)C)cc1 12798355 SGEAJLPIEBKNQS-BJKOFHAPSA-N 453.583 3.412 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12893734 DGWFVYZCUYHOJJ-UHFFFAOYSA-N 486.819 3.361 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1 12975870 UFXVLSCPELOTCG-KRWDZBQOSA-N 458.536 3.248 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1 13031284 RGMYCHUDCGAIPS-UHFFFAOYSA-N 495.649 3.359 0 40 JGAB C[C@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc2S1 13038149 RNMIWYJFUANJNZ-KRWDZBQOSA-N 463.600 3.050 0 40 JGAB COCCNC(=O)[C@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13509264 SAYKIIYFECVHLX-DEOSSOPVSA-N 492.967 3.012 0 40 JGAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1 13845050 SKRJFCVNKRZTRB-KRWDZBQOSA-N 479.606 3.315 0 40 JGAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(F)cccc1F 13956676 DFUBNZHLTANUIM-UHFFFAOYSA-N 465.913 3.450 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc4c(c3)CCN4S(=O)(=O)CC)C2=O)cc1 14135748 IUTGXWUNUBKDOP-VWLOTQADSA-N 483.590 3.001 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12 14169196 PVIYCUYZQSMXKM-UHFFFAOYSA-N 462.597 3.335 0 40 JGAB COc1cc(C)c(CN2CCN(C(=O)CSc3nc4ccccc4n3C)CC2)cc1OC 15480148 KOPGMVDPJFWQIN-UHFFFAOYSA-N 454.596 3.335 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15579239 NCVSBBNIPWLWSA-ZDUSSCGKSA-N 488.322 3.470 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234223 CPLMCQFEBHQNQE-DHLKQENFSA-N 470.577 3.458 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1Cc1ccco1)OCO3 20120781 LFQOQXMVYAZDPY-UHFFFAOYSA-N 484.516 3.130 0 40 JGAB O=C(NCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 22089708 ZRTGPYYJUCIFAE-UHFFFAOYSA-N 493.510 3.357 0 40 JGAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 22798051 FLBLKPLGTVBTKH-AREMUKBSSA-N 495.689 3.352 0 40 JGAB Cc1cc(=O)c(C(=O)NCc2ccccc2CN2CCOCC2)nn1-c1cccc(C(F)(F)F)c1 23872983 JVHQYZVZVRRAMC-UHFFFAOYSA-N 486.494 3.322 0 40 JGAB COC(=O)c1ccc(OCc2noc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 32095270 ZZTKXIVZYIGUJX-UHFFFAOYSA-N 456.886 3.051 0 40 JGAB CS(=O)(=O)N1CCC(NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1 32771073 OFHZWXHYUHJPFK-UHFFFAOYSA-N 453.564 3.481 0 40 JGAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)cc1 35424731 IARILPLPSVRNCZ-QFIPXVFZSA-N 489.580 3.129 0 40 JGAB biogenic,in-vitro COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)c1 57489658 GCTMQKNKLHHZAE-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698583 JHWSDJNIFCZJLS-UHFFFAOYSA-N 477.652 3.152 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985290 GILKYBLIPPRAGS-NRFANRHFSA-N 452.488 3.068 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3cc(C)ccc32)cc1 64986342 BXQAICHMXGPEDZ-DEOSSOPVSA-N 466.559 3.319 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1 89969081 DMKLCDYLCVTZAN-UHFFFAOYSA-N 451.976 3.459 0 40 JGAB CCOC(=O)[C@H](C)n1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 108197651 JAOHADUTHXWEGX-DZBQEORWSA-N 465.462 3.238 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222417341 FCGHYXMMRMARHP-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccco1 223131643 NFQMFCBVRDLIFJ-DNQXCXABSA-N 465.623 3.446 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccccc1C(C)(C)C 223736701 DHMZNHRBHGUWRD-UHFFFAOYSA-N 462.612 3.371 0 40 JGAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)ccc1N1CCCC1=O 223774294 AXAYTTWWZSMXEA-UHFFFAOYSA-N 457.537 3.026 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224295897 MSMUQSWFUZEQRM-IBGZPJMESA-N 491.629 3.344 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224530305 PYGIGNCVNNXBGY-HSZRJFAPSA-N 489.638 3.041 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 225239219 QZJJKIDFXUKMRW-HXUWFJFHSA-N 466.559 3.455 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671639 PKGJFFJZQHEFRP-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 225787216 DMPMJOREMNOWEK-UHFFFAOYSA-N 452.001 3.091 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1 257294210 QTBOCFZEMNCKOG-HHHXNRCGSA-N 465.594 3.161 0 40 JGAB COc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(C)=O)c1 257332898 XZGLIMNYPDLZTA-TZBSWOFLSA-N 482.556 3.068 0 40 JGAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408533343 QJGNXUSBVVZSBA-UHFFFAOYSA-N 466.515 3.242 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1OC 408582258 CBPKJVMKPVTFER-QGZVFWFLSA-N 454.548 3.276 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@H]2C1 408643723 RJFNXVYNBRGUKS-OIBXWCBGSA-N 458.514 3.486 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408648564 YPAWGLGYCPGVQK-FHQRFLIISA-N 474.488 3.404 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408666042 SBJCOCSKBVRZJR-ZCVTWQBDSA-N 490.512 3.194 0 40 JGAB Cc1ccc(N2C(=O)[C@@H](/C=C3/SC(=O)N(c4ccccc4)C3=O)C(=O)NC2=S)cc1C 408811585 ACXDMGDXINGTLG-KTZOAPACSA-N 451.529 3.451 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C2CCCCC2)cc1OC 408891631 AISVMBRCCXEFBE-UHFFFAOYSA-N 476.551 3.395 0 40 JGAB Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1 409129526 KCNOTOOXFTUHRF-UHFFFAOYSA-N 487.603 3.225 0 40 JGAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409344733 KATANZFAFRXRAK-SRZZPIQSSA-N 468.531 3.334 0 40 JGAB COc1ccc(-c2coc3cc(OC(=O)[C@@H](C)OC)cc(OC(=O)[C@H](C)OC)c3c2=O)cc1 2060999944 ALVMYXXPBJYWGL-KGLIPLIRSA-N 456.447 3.349 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)cc1 849903 QHGPNFAAHQSQPI-KWMZMRFFSA-N 453.450 3.247 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 861976 XXYBVLCEZVKIBJ-WMZOPIPTSA-N 480.302 3.310 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 1221714 JOLOKLJOUWNFSF-IBGZPJMESA-N 484.574 3.301 0 40 JGAB O=C(C[C@H]1Sc2ccccc2NC1=O)OCc1cc(=O)n2cc(Br)ccc2n1 3411209 VRICPXQZJPHELX-OAHLLOKOSA-N 460.309 3.003 0 40 JGAB NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5706587 FLIGRGNBJXIRSH-ZEQRLZLVSA-N 491.613 3.428 0 40 JGAB COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1 8635633 SPNOTEDIWBMPSV-WPFOTENUSA-N 463.626 3.349 0 40 JGAB biogenic,in-vitro CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCCOC(C)C 8791837 UNOKGHFJIOYDTD-XQEONZBOSA-N 475.655 3.497 0 40 JGAB biogenic CCOc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)cc1 8824680 ATOQXKODZKEZEM-UHFFFAOYSA-N 489.576 3.492 0 40 JGAB Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 8934228 GPBCUZLMRFBGHE-UHFFFAOYSA-N 488.331 3.130 0 40 JGAB NC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1 9349179 OKVAZGWHSPSKBY-INIZCTEOSA-N 479.971 3.336 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F 9376204 UMBOSKNJGUWKCT-UHFFFAOYSA-N 461.469 3.409 0 40 JGAB O=c1cc(Cc2nnc(SCc3ccc(Br)cc3)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1 9382053 HBFQLCONWRHLQG-UHFFFAOYSA-N 488.342 3.429 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(N)c(NC(=O)c4ccccc4F)c(=O)[nH]3)sc2c1 9518099 BLXAHILYGFTTPK-UHFFFAOYSA-N 484.538 3.392 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1Cl 9530002 DDMADSXYZHEXBF-NVXWUHKLSA-N 451.957 3.281 0 40 JGAB C[C@@H](Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9545052 BOPMDCFUNYNCLC-UKRRQHHQSA-N 477.922 3.309 0 40 JGAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1 9743873 XQEKIQINCUFVFB-FQEVSTJZSA-N 461.559 3.131 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 9799068 RHYBZGKTTIDKGV-UUOWRZLLSA-N 494.573 3.355 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccncc2)cc1 9973053 QYZDBEVSUBUCEL-RTWAWAEBSA-N 462.458 3.173 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccco2)cc1 9974035 OCKBGKPLDLSTIU-SFTDATJTSA-N 465.458 3.048 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N1 10232364 CWMCKEBSXLIYNO-NRFANRHFSA-N 477.521 3.313 0 40 JGAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 10337894 QUDHSXKJXYAUFR-CYBMUJFWSA-N 482.942 3.015 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10357361 OQDGWTXCVUNSJV-UHFFFAOYSA-N 478.567 3.292 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(-c4cccs4)nn3-c3nc(C)cc(=O)[nH]3)CC2=O)cc1 11854472 QMMAVMQJRSQADE-INIZCTEOSA-N 474.546 3.293 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c1 12108275 VGIMNUORNADQDI-IEBWSBKVSA-N 489.642 3.434 0 40 JGAB CCc1nc2sc([C@H](c3cccc(C(F)(F)F)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341946 WATKQZPUUJHLIN-INIZCTEOSA-N 453.490 3.331 0 40 JGAB COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 12361666 CCZRUTSAXRRBGM-HSZRJFAPSA-N 458.536 3.316 0 40 JGAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ncccn2)CC1 12414891 YJWZJYQRJVJAFC-UHFFFAOYSA-N 472.592 3.201 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 12555538 PQKCSKQCBMEWNU-GOSISDBHSA-N 465.575 3.376 0 40 JGAB O=C(c1sc2ccccc2c1Cl)N1CCN(CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)CC1 12562923 WCBZQVKRUJIHPO-QXGSTGNESA-N 469.994 3.120 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)cc1 12565401 AICGQKVILXZOOZ-NOZRDPDXSA-N 470.529 3.126 0 40 JGAB COc1cc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)ccc1OCc1ccccc1 12567500 HIWPVWDOWQZQLC-AREMUKBSSA-N 488.540 3.399 0 40 JGAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cs1 12637125 VTMGSJLCRPIQNE-UHFFFAOYSA-N 456.593 3.370 0 40 JGAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1 12715298 LNQDNLXYQYTURU-KRWDZBQOSA-N 473.530 3.168 0 40 JGAB O=C(NCCc1ccccc1F)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12783733 SQSRWXLVIXWWHK-UHFFFAOYSA-N 460.358 3.391 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1F 12915093 CWYFONJVSVUFLD-AWEZNQCLSA-N 466.506 3.014 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nc2ccc(Cl)cc12 12943409 DMVSURYPOPZGCN-UHFFFAOYSA-N 487.796 3.390 0 40 JGAB O=C(Nn1cnc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12995677 CJPCWYBEQKTOTF-UHFFFAOYSA-N 452.458 3.226 0 40 JGAB Cc1noc(C)c1Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)o1 13641007 RGEKXGHTHJVRRF-UHFFFAOYSA-N 463.943 3.275 0 40 JGAB CC[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712335 FHFXIVOXYHSFQY-NRFANRHFSA-N 450.004 3.229 0 40 JGAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccco2)cc1 15009682 ORUHFOWYSSWJJP-PMACEKPBSA-N 475.530 3.400 0 40 JGAB CS(=O)(=O)c1ccc(CN2Cc3nc[nH]c3C[C@H]2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 15676379 YHYLIZNLZPPVKV-NRFANRHFSA-N 492.523 3.075 0 40 JGAB biogenic,in-vitro Cc1cc(C)cc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 16689736 MDBKMUXYMSBVQT-OAQYLSRUSA-N 475.586 3.439 0 40 JGAB O=C(c1ccccc1)C1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 17723473 ASOFGXIWESKJEW-QNSUWUIHSA-N 464.477 3.111 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(C(=O)NC)cc2)nc2cc(C(=O)OC)ccc2c1=O 18976452 OXTMPAAPYPIKCB-UHFFFAOYSA-N 482.562 3.074 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19818517 QLVRPPORPPXGDR-LEWJYISDSA-N 467.522 3.205 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 19933557 DGAMPMOSGPLTQF-JOCHJYFZSA-N 474.623 3.037 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1OC 20019797 ANKCRAPRJGXKJJ-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)c1ccccc1 20568100 UEDVBAGHWRTNFJ-IBGZPJMESA-N 480.590 3.429 0 40 JGAB COc1ccc(CN2CCN([C@@H](C(=O)O)c3c[nH]c4cc(F)ccc34)CC2)c(OC)c1OC 20720408 IBITTZIUFYKTIV-OAQYLSRUSA-N 457.502 3.276 0 40 JGAB COc1cc(CNCCCSc2nnnn2-c2ccccc2)ccc1OCC(=O)NC(C)(C)C 22109008 SBWRFMXJTDEBKX-UHFFFAOYSA-N 484.626 3.236 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1)c1csc(NCc2ccccc2)n1 22375011 COHMTIHWZGTKFS-IBGZPJMESA-N 483.571 3.256 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)N(c3nccs3)C3CCCCC3)CC2)C1 22810797 VNXWPJDNPVVOAN-HBMCJLEFSA-N 475.703 3.319 0 40 JGAB O=C(CSc1nccn1-c1cccc(F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23907572 ZZYLSJTVTDSTBH-UHFFFAOYSA-N 454.527 3.177 0 40 JGAB CCOC(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)o1 27914632 DMBVPMPXDPVFHY-UHFFFAOYSA-N 499.545 3.051 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2ccc3c(c2)OCO3)NC(=O)N[C@@H]1c1ccccc1OC(F)F 29051050 IAXDAOYTVZQZPA-OAQYLSRUSA-N 489.475 3.320 0 40 JGAB CN(C)[C@H](CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)c1ccccc1 32636332 PGCZOFPLHDFVKB-QGZVFWFLSA-N 456.637 3.385 0 40 JGAB COc1ccc(C(=O)OCc2csc(COc3ccc(F)cc3)n2)cc1S(=O)(=O)N(C)C 32776113 LJTLWOYPWGUKRY-UHFFFAOYSA-N 480.539 3.477 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1C 33729655 IHVRVSIIHOWHLW-UHFFFAOYSA-N 453.568 3.089 0 40 JGAB COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4cccc(Cl)c4)oc3C)c2N)cc1 49004474 LCTDAMDGQXUGHJ-UHFFFAOYSA-N 452.902 3.464 0 40 JGAB C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4CCN(C(=O)Oc5ccccc5)CC4)cc1c32 49523136 JKCXKPLSKMTMRX-QGZVFWFLSA-N 490.560 3.049 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21 57490518 TZMHUJMENZHNTN-INIZCTEOSA-N 451.523 3.491 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OCc3cscn3)cc2)CC1)Nc1cccc(F)c1 58169746 HOQUTERFPOHKSI-UHFFFAOYSA-N 454.527 3.258 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)c1OC 67218575 KMVMVSVSXBYDCI-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)NCc1ccccc1F 67317688 RUDXZSGXVYMRJW-UHFFFAOYSA-N 466.435 3.114 0 40 JGAB C[C@H]1CN(C(=S)SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)C[C@H](C)O1 215746585 NFSXOVSBODRNFR-HOTGVXAUSA-N 451.614 3.353 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222723232 BQBHEGBNQAMSGA-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 223352438 HVGUDJNRYXEXGW-HSZRJFAPSA-N 475.611 3.352 0 40 JGAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC2CCCC2)c1 223805857 VZVYSHITADCIOC-AJSBUHFISA-N 465.594 3.112 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224679435 WDMHEASTQCUCAS-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225684629 SIAROZSQZRUGOD-UHFFFAOYSA-N 495.380 3.233 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(C)(=O)=O)c1 225715397 SSRPTSMPSMPKLX-UHFFFAOYSA-N 471.623 3.288 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 229942821 MZEBDEKYXLFBLK-RKGZYEPBSA-N 496.560 3.183 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 261016087 VFZXLLCEFFJMKL-SJORKVTESA-N 498.020 3.432 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408590538 HTJHYSMTEVLELB-UHFFFAOYSA-N 485.528 3.120 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659422 JQYLGJINCKMLHY-MIXHGWOXSA-N 472.541 3.149 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408667891 RZNTWQPDYTVODO-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 409160765 XCTUPHMRGKMNMQ-WOJGMQOQSA-N 458.492 3.396 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 409271036 JPQHCAUOEOFHSP-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OC 585271583 IONIBEIYSCIBLY-MHZLTWQESA-N 499.583 3.315 0 40 JGAB COc1cccc(CC(=O)N2CCc3ccc(N[C@H]4CC(=O)N(c5cccc(O)c5)C4=O)cc32)c1 596254243 VPSKHLDILXFYIF-QHCPKHFHSA-N 471.513 3.277 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccnn3)CCO2)C1=O 643556974 RWIPBTBCKCKPMW-SANMLTNESA-N 466.582 3.122 0 40 JGAB CS(=O)(=O)c1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3Cc2cccc(C(F)(F)F)c2)cc1 1565552207 WKQUXGCXVAEXEM-PMACEKPBSA-N 452.498 3.484 0 40 JGAB CC(C)c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@H]1CO2 1772594826 YZABVJQFGHTCFK-SFHVURJKSA-N 463.987 3.169 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c1 1099436 ONJODNSSSAIUCF-UHFFFAOYSA-N 491.566 3.340 0 40 JGAB COc1ccc(CN(C[C@H]2CCCO2)C(=O)CN2C(=O)[C@H](C)Oc3ccc(C)cc32)cc1OC 1362230 OLJLWZLGVAGWBA-AZUAARDMSA-N 468.550 3.334 0 40 JGAB COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cc(OC)ccc2OC)cc1 1443624 IIGBOMJITCPPFT-JOCHJYFZSA-N 482.558 3.467 0 40 JGAB CCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2128678 MDDVQSBMYABQHX-LJQANCHMSA-N 484.892 3.387 0 40 JGAB biogenic COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N 2448050 MVYDUAKTUIGIQW-UHFFFAOYSA-N 463.947 3.377 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cccc(C)c5)[C@@H](C)C4)ccc3c2=O)cc1 4766472 LFTGNKKGUWVUDL-FQEVSTJZSA-N 498.583 3.406 0 40 JGAB Cc1nc(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8719416 MJEXDRGZGAXYEJ-MRXNPFEDSA-N 469.611 3.041 0 40 JGAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 8752607 ATOJJTKAJGCIJA-UHFFFAOYSA-N 499.902 3.086 0 40 JGAB CN1C(=O)[C@@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21 8921767 ODZXUZHOYGWCMU-QGZVFWFLSA-N 486.103 3.491 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 9356446 FRSJMEQRPZPHFZ-UHFFFAOYSA-N 498.557 3.248 0 40 JGAB COc1cccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N32)c1 9422431 NINRGKXLZNAIJJ-WQPRPRDESA-N 472.541 3.332 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H]4CCS(=O)(=O)c5ccccc54)c(=O)c23)cc1 9544365 JQUQBRIEBQXOBC-IBGZPJMESA-N 479.583 3.468 0 40 JGAB Cc1cccc(-n2c(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)nnc2N2CCOCC2)c1 9863628 OLCJHMUBUWKQLO-JOCHJYFZSA-N 479.606 3.105 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1 9985799 PIJAWZIUUGNSLO-UHFFFAOYSA-N 477.586 3.416 0 40 JGAB COc1cc(Cl)c(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1OC 11067641 OBAMKNONZHYYHJ-ZDUSSCGKSA-N 463.943 3.157 0 40 JGAB CCCCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCCCc2ccccc2)cc1 12137470 SUERVNDTLIQRQX-QHCPKHFHSA-N 452.551 3.372 0 40 JGAB O=C(O)[C@@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)C1 12324140 YQRLDKDDLIBWHY-CYBMUJFWSA-N 463.512 3.173 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12677534 KYAGXJZCFCGTAL-UHFFFAOYSA-N 486.572 3.277 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COC(=O)c1cccc2cn[nH]c12 12781768 KBMDHYGWTOTWJQ-UHFFFAOYSA-N 470.551 3.312 0 40 JGAB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13015213 MPBMIAVTGWTINN-UHFFFAOYSA-N 454.504 3.125 0 40 JGAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2ccccc2c1 13522518 NWFVJYAXCVTLDE-UHFFFAOYSA-N 466.968 3.315 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 13679188 VYFFXVCENVCWSO-INIZCTEOSA-N 453.967 3.291 0 40 JGAB C[C@H]1Sc2ccc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cc2NC1=O 14065905 MLVIQTSEAQEUHV-OAHLLOKOSA-N 472.526 3.260 0 40 JGAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(Br)cc1 15361874 HWHGFIRSANVHDI-MRXNPFEDSA-N 470.341 3.193 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)C(C)C)CC2)c1 15789248 KXKHXUXWJBJJEH-UHFFFAOYSA-N 494.013 3.114 0 40 JGAB Cc1cccc(Cn2nnc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)cnc32)c1 16845511 HSPDFXVXQHEEHJ-UHFFFAOYSA-N 478.310 3.206 0 40 JGAB COc1ccc(C(=O)N(C)CCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1 16964784 RBMRIRFRLRUUKM-UHFFFAOYSA-N 452.960 3.284 0 40 JGAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1C 19628229 LQCUMPBEWRCVKU-MJGOQNOKSA-N 454.548 3.279 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 19941234 NUUZMQLVLNDEJJ-JTJFVBHCSA-N 491.560 3.133 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1 20907790 HODMOEXBHQIYBM-UHFFFAOYSA-N 492.576 3.094 0 40 JGAB O=S1(=O)CC[C@H](Cc2nnc(SCc3nc(-c4cccc(Br)c4)no3)o2)C1 21625716 DIZIJPSSMFODDX-SNVBAGLBSA-N 471.358 3.152 0 40 JGAB COc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)c1 22428616 XIUWBUZGQVLAKE-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1 22909176 JKCGNRDNQUGEMA-UHFFFAOYSA-N 470.639 3.309 0 40 JGAB CC(C)c1ccc(-n2nnnc2SCC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 23908380 KTZUDOSCMRWVFT-UHFFFAOYSA-N 466.611 3.026 0 40 JGAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 23936278 XXWDCBNSBSSCCH-UHFFFAOYSA-N 456.543 3.261 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)cc2)cc1 29839312 RQDUDZLTXAKNGT-UHFFFAOYSA-N 451.460 3.377 0 40 JGAB CCN(CC)CCn1c(NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)nc2ccccc21 32808645 CPBKQYVXRRPTOV-UHFFFAOYSA-N 455.584 3.170 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Oc3ccc(Br)cc3Cl)C2=O)cc1 32962561 PLEZSTSNRDCYES-LJQANCHMSA-N 467.703 3.484 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@]1(C)O3 33939939 JGNIQYOIBQIGCW-KXEBLSHCSA-N 479.621 3.341 0 40 JGAB O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)nn1 34873914 QMZSSLLJQUFMHM-UHFFFAOYSA-N 465.451 3.127 0 40 JGAB in-vitro NC(=O)Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccs1 40039740 SHSNIUJTQHJWHG-UHFFFAOYSA-N 470.349 3.124 0 40 JGAB COCCN1CCN(C(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)N2)CC1 49171930 CSEDIEMTBROLCC-DQEYMECFSA-N 493.652 3.378 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1cccs1 59433698 OMTJDOIIECPYFB-ZPBCLNFZSA-N 454.573 3.259 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1nc2cc(C)nc(N3CCc4ccccc4C3)n2c1=O 67219692 CXJVNTYHXHILFA-UHFFFAOYSA-N 478.940 3.063 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)CC1 67237508 VGDMFQNIQWZBDA-UHFFFAOYSA-N 472.542 3.055 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286067 MKIDHTDQIVNRNA-JOCHJYFZSA-N 474.483 3.097 0 40 JGAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N(C)CCCC)c(=O)n4ccn3n2)cc1 67290683 XTBJEJGLBLUPRD-UHFFFAOYSA-N 450.543 3.248 0 40 JGAB COc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 97550223 GBBJEKXGILQCOG-SFHVURJKSA-N 467.545 3.049 0 40 JGAB COc1cccc(C(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N23)c1 103458338 NINRGKXLZNAIJJ-GKHOJIDUSA-N 472.541 3.332 0 40 JGAB COCCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1C 108929653 QXGSVJAFKGRQSS-BKUYFWCQSA-N 453.564 3.373 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222796214 APVYVQFLOAWLJE-SFHVURJKSA-N 492.041 3.220 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 222828723 JPOHIWWXEXAYCT-AWEZNQCLSA-N 494.520 3.227 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 222983363 MBTXYFWSKCVLGA-IBGZPJMESA-N 455.624 3.301 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223795740 NZFODXHLOBBFPZ-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)c1 223800740 VSMYEEWEXUALIW-KRWDZBQOSA-N 464.584 3.177 0 40 JGAB COc1cc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c(OC)cc1Cl 223986746 FNOMXDZTSHDEOF-UHFFFAOYSA-N 456.948 3.187 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)cc2I)c1 225020039 AQNPKTZIDGWZFB-UHFFFAOYSA-N 453.232 3.425 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225390476 MQUIABNESDGGQE-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225433667 ZMNKUEACUBYWAG-QFIPXVFZSA-N 494.057 3.482 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 225572721 ASSKPZQKUJNHLU-UHFFFAOYSA-N 460.943 3.447 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1 225982782 YUDNWBFXWZOASG-UHFFFAOYSA-N 451.548 3.029 0 40 JGAB Fc1ccc(Oc2nccnc2[C@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257241143 HWTLWCLZCIMUTC-SFHVURJKSA-N 450.518 3.414 0 40 JGAB COc1cccc(O[C@H]2CCN(C(=O)Cn3c(=O)cc(C)c4cccc(C)c43)CC[C@@H]2O)c1 257307244 SXVGDXVPSUXVIC-GOTSBHOMSA-N 450.535 3.058 0 40 JGAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260893020 GABXPCUDVGPDIZ-WBMJQRKESA-N 459.351 3.104 0 40 JGAB Cc1cccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1C 260913015 ZLBXJSTUJAZKNH-FQEVSTJZSA-N 466.559 3.455 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408627148 YCEOLJXEHFHCNP-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccco3)CC2)cc1 408681226 QHFAYHLQJDCIGL-UHFFFAOYSA-N 454.639 3.452 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409005420 IMZOFSVQYOUUJU-UHFFFAOYSA-N 471.019 3.465 0 40 JGAB Cc1nnsc1CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2 643571016 RGATVGUYDHJMMI-UHFFFAOYSA-N 473.643 3.304 0 40 JGAB O=C(CN1CCCCCCOc2ccccc2Nc2ncccc2C1=O)NCCCCCO 643585088 PKYMCESJLVWSPP-UHFFFAOYSA-N 454.571 3.499 0 40 JGAB COc1cccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccc(NS(C)(=O)=O)cc2)c1 1329415 LMJDTAUAAFWVEZ-UHFFFAOYSA-N 487.607 3.029 0 40 JGAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc(OC)c1OC 1364081 FMAXLKZKIGSCJY-CQSZACIVSA-N 477.514 3.470 0 40 JGAB O=S1(=O)CCN2C(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)=CSC2=N1 3272786 LFGCASSQWYXSBL-UHFFFAOYSA-N 455.970 3.187 0 40 JGAB COc1cc(CC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1OC 3288998 GKQCRONAKCNOAX-UHFFFAOYSA-N 456.264 3.338 0 40 JGAB COc1ccc(CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 3317003 WOBZBEMAZBSFMZ-UHFFFAOYSA-N 452.429 3.275 0 40 JGAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 4109671 SMXWKJKKWBOOLQ-UHFFFAOYSA-N 464.547 3.377 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2)cc1 4422732 RTVRLXOBVVCSID-DHIUTWEWSA-N 465.527 3.365 0 40 JGAB O=C(N/C(=C\c1ccccc1F)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccccc1 8382388 UHUJDYKZGWMXOP-AHRNPLQNSA-N 457.505 3.404 0 40 JGAB biogenic,in-vitro O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21 8671593 LXEHNIJYRNUGLL-UHFFFAOYSA-N 491.551 3.046 0 40 JGAB aggregator CCOc1ccc(OCCNC(=O)COC(=O)c2ccc(OCc3cscn3)cc2)cc1 8726835 FZKKGDDRPIRYAA-UHFFFAOYSA-N 456.520 3.473 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 8966101 GQAXBVQOXPCSOQ-SFHVURJKSA-N 487.541 3.422 0 40 JGAB CC(C)CN(C(=O)CN(C)Cc1ccc([C@@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9514979 QHQPCNPBSAPYPC-WIYYLYMNSA-N 493.608 3.005 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)o2)cc1 9595073 ZWFWKMXGAICONI-UHFFFAOYSA-N 492.504 3.453 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3cccc(OC)c3)c2)cc1 9642919 LRCPXZKUWHONAA-UHFFFAOYSA-N 483.546 3.215 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1C 9671027 JPPHCAQDVUQLQV-QHCPKHFHSA-N 495.601 3.168 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)c2ccccc2O1 9724680 GUUHSCWHHOQHNG-AHWVRZQESA-N 484.556 3.387 0 40 JGAB COc1ccc(Cn2nnnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 9783369 VZYNNAQXYYNGDG-UHFFFAOYSA-N 490.471 3.060 0 40 JGAB COc1ccccc1N1CCN(C(=O)COc2ccccc2C(=O)NCc2ccccc2)CC1 9798062 LJVJUVGHOBOCOM-UHFFFAOYSA-N 459.546 3.353 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)COc2ccccc21 9814450 NYEYAEGINUINTE-UHFFFAOYSA-N 457.552 3.004 0 40 JGAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccccc2)CC1 9831239 JLXDOFILFHGBHL-UHFFFAOYSA-N 492.583 3.374 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)nc(OC)n1 9886163 TYEBUFLUQCPBQS-UHFFFAOYSA-N 492.941 3.274 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccccc2)cc1 9971999 MIWOBXFCOHBKPI-UHFFFAOYSA-N 493.585 3.301 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)CC1 10444425 VNJPEKMBUHAMOS-UHFFFAOYSA-N 483.512 3.251 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(OC(F)(F)F)cc3)C2=O)cc1OC 11590778 SFTWYWZDLSBNEJ-FQEVSTJZSA-N 467.400 3.008 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1cccc(C)c1)c1c(C)cc(C)cc12 11692642 RLVKTHJMRHQENP-XMMPIXPASA-N 466.563 3.193 0 40 JGAB CN(C)CC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccncc2)CC1 11912648 VJMNBDOBNZZPMK-CCWPHWCFSA-N 452.574 3.104 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1 12640723 BNPZWQKLTSIFDY-UHFFFAOYSA-N 452.502 3.284 0 40 JGAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12678180 GVUYBHQZLVUOIG-UHFFFAOYSA-N 496.589 3.132 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 12682737 LPZKWIXROMDAFN-KRWDZBQOSA-N 477.608 3.175 0 40 JGAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 12806521 MWSNNASQHQJKNN-SVMVAKDDSA-N 488.610 3.269 0 40 JGAB CCCn1c(Cc2ccccc2)nnc1SCCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 12812548 WIGPYNXJWVDMIV-UHFFFAOYSA-N 470.599 3.047 0 40 JGAB CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 12881595 UJDWMJUPHRWHSD-KQGQHFIGSA-N 469.623 3.074 0 40 JGAB biogenic C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 12981975 AHJIKYIJEJZFII-GFCCVEGCSA-N 456.351 3.426 0 40 JGAB COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)CCCCC1 13005555 DZYVOMZYDMCWFP-UHFFFAOYSA-N 450.601 3.203 0 40 JGAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13030066 MIMPCKHBWCDEDI-CLOONOSVSA-N 479.556 3.378 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13127986 DSBOQNRUSNXVOG-UHFFFAOYSA-N 474.560 3.339 0 40 JGAB CCN1C(=O)/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2cc(Br)ccc21 13748442 GACIZBOWZFEQJW-NXVVXOECSA-N 471.311 3.004 0 40 JGAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 14678602 XZGDYHNYCVXOIJ-UHFFFAOYSA-N 486.431 3.055 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 14862326 YESILTZQBLMYNG-UHFFFAOYSA-N 460.552 3.225 0 40 JGAB CCOC(=O)N1CCN(CC(=O)NC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)CC1 15377972 BSMLSNLFAVUCIU-JOCHJYFZSA-N 464.566 3.199 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1 15787967 JSGARBPZRLWGHH-UHFFFAOYSA-N 491.997 3.234 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)ccc21 16810669 YIOWVWHHGQSLAB-YJYMSZOUSA-N 457.914 3.163 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccnc4)n(C4CC4)c3=S)CC2)c(C)c1 16837538 HBHKCHORFWGLBB-UHFFFAOYSA-N 484.651 3.392 0 40 JGAB Cc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1-c1nc(-c2ccc3c(c2)OCO3)no1 17011488 VNURQPMDEABTFX-UHFFFAOYSA-N 458.474 3.227 0 40 JGAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)c1C 18409430 LSIIRMBGDGCJNK-JPYJTQIMSA-N 478.611 3.350 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20104728 SXRFIGLPDJGNAN-UHFFFAOYSA-N 476.551 3.058 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 22020390 SRERTQLFDKOVDK-UHFFFAOYSA-N 462.549 3.193 0 40 JGAB CCCn1nc(C(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)ccc1=O 23689495 NKAPJHYSKIDNKZ-UHFFFAOYSA-N 466.563 3.415 0 40 JGAB Cc1cccc(C)c1-n1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(CN2CCOCC2)c1=S 25338174 MYFSYWZPHWDEME-UHFFFAOYSA-N 487.651 3.227 0 40 JGAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1 27998285 KSARKIRNMZRDHW-FQEVSTJZSA-N 456.543 3.261 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCCN(C)Cc1ccccc1 29931247 GQJHJJHFNIXGCN-HNNXBMFYSA-N 458.411 3.299 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 30756647 MJQSPDWEGJFVBV-UHFFFAOYSA-N 480.634 3.472 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)cc1 31175913 LSHOBBKLNQVCBF-UHFFFAOYSA-N 463.563 3.055 0 40 JGAB COc1c(N2CCN(C(C)=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)Nc3cccnc3)cn(C3CC3)c12 32072632 IBBQNNRUZJZZOH-OAHLLOKOSA-N 493.539 3.188 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1 32835937 HKMRSMXRUPXKPZ-AWEZNQCLSA-N 481.500 3.241 0 40 JGAB O=C(c1cnc2c(cnn2Cc2ccccc2)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 32895924 VPZLBDQXTMHNAV-UHFFFAOYSA-N 493.564 3.156 0 40 JGAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2N)sc2c1CC[C@H](C)C2 32945169 DAOUIIPBQGLGTR-LBPRGKRZSA-N 457.581 3.363 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OC(C)C 33862123 GCLAEHOIHHNMIB-NVNXTCNLSA-N 473.438 3.253 0 40 JGAB O=C(NC1CCCCC1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3 33939810 TWXHXVRWGCMGNB-JBBRWPJWSA-N 491.632 3.235 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 35805204 PEIUJEPBMKMDOY-GTPNXJITSA-N 493.947 3.256 0 40 JGAB biogenic COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 35900368 WPAHAKNBAWAPON-JDMIUSOHSA-N 474.513 3.355 0 40 JGAB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2OC)cc(Cl)c1OCC(=O)O 36612687 PMXFXKNAIDRNCM-HXUWFJFHSA-N 489.912 3.477 0 40 JGAB Cc1nc2n(c(=O)c1Cc1ccccc1)CN(CCCN1CCOCC1)CN2c1ccccc1 38829878 FNTUVFIWLNNIGQ-UHFFFAOYSA-N 459.594 3.234 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)cc(OC)c1 40478470 IYHNFAXXAIKGMD-UHFFFAOYSA-N 459.502 3.176 0 40 JGAB COc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)c1 41085850 OKIBFCULCMEGSZ-UHFFFAOYSA-N 494.552 3.315 0 40 JGAB C[C@H]1CCCN(CCNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)C1 58423438 NGBMFTPGENTDLK-INIZCTEOSA-N 456.568 3.003 0 40 JGAB O=Cc1ccc(N2CCN([C@H]3c4ccccc4C[C@H]3NS(=O)(=O)c3ccccc3)CC2)s1 58447223 IIXFPJFYELMPER-VWNXMTODSA-N 467.616 3.327 0 40 JGAB COc1cn(C)c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1=O 72405339 YXHZJPXEXDAETK-UHFFFAOYSA-N 453.489 3.220 0 40 JGAB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCC(c3nnc(-c4ccco4)s3)CC1)CS2 77197881 DRIDNIYSATXIPK-HNNXBMFYSA-N 457.581 3.415 0 40 JGAB COc1ccccc1C(=O)N1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1 96143219 DBFBBMYEWRSWPY-HSZRJFAPSA-N 469.588 3.406 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2C(C(=O)Nc3ccccc3)=NN(c3ccc(C)cc3)[C@H]2C1=O 100936690 CCASYAKZECJIEJ-JTHBVZDNSA-N 454.486 3.377 0 40 JGAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)c1 107612454 MXXDCUCBBLYSBJ-UHFFFAOYSA-N 467.551 3.041 0 40 JGAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1OC 216425060 UVBIPXSNPILLTO-UHFFFAOYSA-N 462.568 3.207 0 40 JGAB C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O 217635267 CQWNJRDHSMFJFZ-ODLVPALXSA-N 490.990 3.036 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C)c(Cl)c1 224187443 SEYLBPYFLKEPQW-FQEVSTJZSA-N 454.976 3.397 0 40 JGAB COc1ccc(N(CCCC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1 224831399 DPEAZRYJZFQCAL-UHFFFAOYSA-N 454.589 3.430 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224987366 LTQZFWOCCIPBSC-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225068293 GQFFZSKZSDZUSK-FQEVSTJZSA-N 491.629 3.358 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225424709 PBHZZUFCBJZLEU-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225427242 DXGWJHJJKFAYIS-LLVKDONJSA-N 452.945 3.492 0 40 JGAB COCCC(=O)N[C@@H]1C(C)(C)[C@H]2C[C@H]3[C@H](CCN4C(=O)c5ccccc5C4=O)OCC[C@]31C2 257208111 BKUSHRTTWNDGLF-VAHDPJNQSA-N 454.567 3.035 0 40 JGAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCn2nc(O)ccc2=O)n1 257318218 VMZYWPJTWLFINF-KRWDZBQOSA-N 488.470 3.151 0 40 JGAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1 408614698 GNZISLONYQSGSQ-FQEVSTJZSA-N 473.529 3.382 0 40 JGAB CCOc1ccccc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 408616574 HDMZHGGSMZZYRA-UHFFFAOYSA-N 485.528 3.219 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCCCOC(C)C 408635441 BGLHYNXZRUMTNI-UHFFFAOYSA-N 462.612 3.168 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC)cc3)C2)cc1Cl 408635836 HTTCESZLWMMWDY-QGZVFWFLSA-N 466.987 3.464 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)c1 408674522 ZYHXXDVTINOHBB-MUEMSNEXSA-N 456.498 3.265 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCCC1 408693352 PONKNYUJEGJNCU-UHFFFAOYSA-N 459.568 3.118 0 40 JGAB COc1ccc2ccccc2c1[C@@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@@H]21 408734338 XEAYETODTXGJFY-LEWJYISDSA-N 451.482 3.325 0 40 JGAB COc1ccc(NC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c(OC)c1 409021641 RJYCBKPJFVXTRJ-UHFFFAOYSA-N 458.511 3.221 0 40 JGAB CC[C@@H](C)[C@H](C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O 575443981 ICDZMTQJVOYHHK-NTKDMRAZSA-N 451.567 3.407 0 40 JGAB O=C(NCCC(=O)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1)c1n[nH]c2ccccc12 590310449 NZAQYUZVYOYIEC-AWEZNQCLSA-N 485.470 3.151 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n1 670861 AGWRFZVKTYCMDR-UHFFFAOYSA-N 452.945 3.348 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2COCCO2)cc1 1335288 MWZGDIUIIYFUSC-FQEVSTJZSA-N 456.564 3.060 0 40 JGAB O=C(NCc1n[nH]c(=O)c2ccccc12)/C(=C/c1ccco1)NC(=O)c1ccc(Br)cc1 1430629 SNFIFUCCUJNPGJ-UNOMPAQXSA-N 493.317 3.366 0 40 JGAB O=C(NC(=S)Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3207272 BPDQITNUZHIBEI-UHFFFAOYSA-N 494.645 3.019 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1cccc2c(O)cccc12 3254079 JGGAXXWRTKFMKF-FMIVXFBMSA-N 497.598 3.093 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1C(F)(F)F 3270599 SBKHSCAIIMNWRW-UHFFFAOYSA-N 456.442 3.285 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)sc(C)c1C 3390253 FSZXPKAYNANSDM-UHFFFAOYSA-N 457.474 3.468 0 40 JGAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1)NC1CCCCC1 4236438 SQJUWBXZDRRHHR-RBUKOAKNSA-N 464.566 3.327 0 40 JGAB biogenic,in-vitro O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F 5080666 LKGMYKHRZLPJRT-CCDWMCETSA-N 488.515 3.333 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6134766 ONBLSBLZGMAHAK-NRFANRHFSA-N 492.605 3.229 0 40 JGAB CCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 6162555 FGYNRIKEPNKQEV-UHFFFAOYSA-N 489.601 3.399 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6501280 NKPDEIBBPDXCQA-CQSZACIVSA-N 466.007 3.203 0 40 JGAB Cc1ccccc1[C@@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 6552203 OEYXYYSWOFOLBE-LVXARBLLSA-N 487.560 3.398 0 40 JGAB O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 8724991 IAUYAUODCKRVBN-UHFFFAOYSA-N 467.595 3.039 0 40 JGAB Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)co2)n1 8860149 DIOKBNUIXMQYGK-UHFFFAOYSA-N 487.559 3.034 0 40 JGAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 8917550 FEXNDJDPFQWFKM-OPAMFIHVSA-N 483.542 3.323 0 40 JGAB CC1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)CC1 9053929 CUBCTIDCHPEVHT-UHFFFAOYSA-N 464.971 3.234 0 40 JGAB CC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccc(C)cc2)CC1 9126959 VUZGSOAXHHTSBA-UHFFFAOYSA-N 453.543 3.165 0 40 JGAB Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1C1CCCCC1 9257031 LWWWRYWGFVAQNI-SFQUDFHCSA-N 489.667 3.329 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C 9263220 UNOZUSDFHRRWJY-GFCCVEGCSA-N 473.942 3.419 0 40 JGAB CCCCn1c(CCC(=O)Nc2ncc(C)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9468660 UDOHVXMBNZTLOS-UHFFFAOYSA-N 491.639 3.194 0 40 JGAB O=C(CSc1ncccc1C(=O)NCCc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2 9508364 MINTWAZQBIOFKQ-UHFFFAOYSA-N 493.541 3.285 0 40 JGAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1cc(Cl)ccc1-n1cncn1 9535520 JKFBWZRAZNZFOV-UHFFFAOYSA-N 456.871 3.430 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 9580294 BRDBEERUXFPTMZ-SOLBZPMBSA-N 462.930 3.196 0 40 JGAB aggregator O=C(COC(=O)c1ccccc1O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9632373 ANZHMSUGGMGGJG-UHFFFAOYSA-N 466.943 3.406 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1C(=O)NC1CC1 9634680 KYNAWCZWZMSHIB-UHFFFAOYSA-N 483.480 3.175 0 40 JGAB CC[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1 9733789 YXRANDQTVDGCSI-KRWDZBQOSA-N 458.005 3.373 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1c2c(nc3ccccc13)CCCC2 9742639 GGZYEVAZWBKYPW-UHFFFAOYSA-N 451.548 3.387 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9744341 OANLEEXZRMPHSE-FQEVSTJZSA-N 461.559 3.076 0 40 JGAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)C2CC2)cc1 12569521 NBJHZBUBGZBQQK-HDICACEKSA-N 458.580 3.298 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CCc1ccc(S(=O)(=O)N3CCCC3)cc1)O[C@@H](C)C2 12683763 JYHWDRZCOFONKB-SFHVURJKSA-N 472.607 3.442 0 40 JGAB COC(=O)c1ccc(CNS(=O)(=O)c2cc(Br)ccc2Br)cc1 12791283 PZSWXOPWUCPBBY-UHFFFAOYSA-N 463.147 3.477 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)C[C@@H](C)O1 12806718 DYQJNUZQMRYDIH-OKILXGFUSA-N 456.923 3.295 0 40 JGAB COc1ccc2cc(C(=O)NC3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)c(C)nc2c1 12821956 FTZNOHKATIHOOW-UHFFFAOYSA-N 496.589 3.093 0 40 JGAB COc1ccc([C@H]2N(C(=O)CN3CCCCC3)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12867527 ILJUMKYNKLVERG-VWLOTQADSA-N 471.623 3.411 0 40 JGAB Nc1c(C(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)c(=O)[nH]c(=O)n1C1CC1 12945393 MNBBFHLUURGOHB-UHFFFAOYSA-N 469.523 3.240 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1 13579043 YGMZQVQXOPCHTC-PMACEKPBSA-N 452.463 3.096 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 13677681 WSCOKORXMQTLKX-ZWKOTPCHSA-N 473.595 3.263 0 40 JGAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14107303 MLBNOKJAHNAIFC-OAHLLOKOSA-N 455.349 3.305 0 40 JGAB CN(C(=O)CN1CCN(C(=O)c2ccccc2Cl)CC1)c1ccccc1C(=O)NCc1ccco1 14242645 PIJDBLAUGNISQO-UHFFFAOYSA-N 494.979 3.284 0 40 JGAB CCOC(=O)c1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccncc3)no2)cc1 15707194 JPUBQGHGEAGVQB-IBGZPJMESA-N 459.466 3.363 0 40 JGAB biogenic,in-vitro COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccccc3Cl)c2=O)cc1 17011446 ZDUGBVKNFKEWOE-UHFFFAOYSA-N 474.966 3.276 0 40 JGAB CCCN1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 19503435 FCRGHQZZXXUGIJ-QFIPXVFZSA-N 467.618 3.175 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(OC)cc1 21500531 VSELKGOPJKWOFQ-JTHBVZDNSA-N 464.518 3.224 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 22518460 KOEGZQCSROYZEL-UHFFFAOYSA-N 450.567 3.109 0 40 JGAB O=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 22628380 HGGQHXDAGMQDPK-UHFFFAOYSA-N 472.589 3.181 0 40 JGAB COC[C@H](C)n1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O 23043174 UYRDJSFQTRLPCN-INIZCTEOSA-N 477.608 3.025 0 40 JGAB Cn1c(=O)n(CCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 23194851 WPFNZCKLPJFKNS-UHFFFAOYSA-N 456.549 3.231 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(Cl)c1C 23230876 GBPQVAAHAUXQAU-UHFFFAOYSA-N 478.929 3.024 0 40 JGAB CCn1nnc2cc(C(=O)OCc3csc(CC(=O)Nc4ccccc4OC)n3)ccc21 23941239 ZGZSBHYBYIBCDQ-UHFFFAOYSA-N 451.508 3.455 0 40 JGAB O=C(NC1CCN(C(=O)c2ccccc2I)CC1)c1ccc(F)cc1 25212502 RXOTYEZRXZHYNO-UHFFFAOYSA-N 452.267 3.465 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3NC(=O)c3ccco3)CC2)s1 25777936 DXOBUWHCYSCDAK-UHFFFAOYSA-N 459.549 3.049 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)c1 28652886 RTFQBWXRIYVERI-GCJKJVERSA-N 459.612 3.349 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(F)ccc3Br)CC2)c1 29169780 XARQIQZBKUNUOB-UHFFFAOYSA-N 451.292 3.204 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 29788827 KQURYGFMNFOJBP-CJNGLKHVSA-N 497.664 3.078 0 40 JGAB COC(=O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)c1cccs1 32453830 DQWLSXQQUKBAPQ-TZMCWYRMSA-N 451.342 3.284 0 40 JGAB CSc1nc2nc(C)c(CC(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)c(C)n2n1 32820809 YCSGAUHSVZEAKJ-UHFFFAOYSA-N 459.019 3.440 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 33828413 YVIURTMSHUUHFX-FRKPEAEDSA-N 493.285 3.242 0 40 JGAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35292605 VZEFWTLSTZFMHT-UHFFFAOYSA-N 498.605 3.381 0 40 JGAB COC(=O)c1c(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)n(C2CC2)c1C 35351444 YFVMGDFOUBQSPO-UHFFFAOYSA-N 494.013 3.069 0 40 JGAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 38205609 PRGIDMWSORUCCW-HNNXBMFYSA-N 462.293 3.195 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)o1 62569579 YYDMIIWZARGMIM-UHFFFAOYSA-N 489.594 3.486 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1 67218173 LYBGPYSYKMQPHX-UHFFFAOYSA-N 468.922 3.464 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)NCc1ccc(F)c(Cl)c1 67219328 NWAKCIRTMFHBFZ-UHFFFAOYSA-N 496.861 3.461 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCOc4ccc(C)cc43)c2=O)c1 67694925 MGRWZXPRGCUDAX-UHFFFAOYSA-N 477.542 3.016 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)COc1ccc(I)cc1 72331008 WKDXYHRWONJTIU-HNNXBMFYSA-N 467.303 3.351 0 40 JGAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@@H](C)c5ccccc5)CC4)c3CO2)cc1 97943673 WRWGGTKEPCMMJF-UUOWRZLLSA-N 489.576 3.288 0 40 JGAB Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 108167905 CVJHLARKAUVGPG-UHFFFAOYSA-N 460.513 3.314 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222420232 YCHPSNDGBXLDHE-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223077416 PWCMBNFZRZIROM-FQEVSTJZSA-N 499.555 3.333 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 223597652 FTXFFGVHSLAUSU-NOENIZQJSA-N 471.623 3.097 0 40 JGAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224509575 RXLZKEFDCWIGNL-MRXNPFEDSA-N 451.539 3.032 0 40 JGAB Cc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225238979 CBURXUHZXKSOAD-LJQANCHMSA-N 452.532 3.147 0 40 JGAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225744590 GBDFPUQUTQMVQW-UHFFFAOYSA-N 497.598 3.288 0 40 JGAB CSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)s1 225750428 QYAYQZMJALJCLW-UHFFFAOYSA-N 481.600 3.464 0 40 JGAB COCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCN(c3ccccc3)CC2)n1 225901041 OOXGRJOYHSIZHS-UHFFFAOYSA-N 483.686 3.362 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1 257319901 VUNUXWMSCJPIIE-SANMLTNESA-N 458.518 3.482 0 40 JGAB COCCN1C(=O)C[C@@H](C(=O)N(CCc2ccccc2C)CC(=O)O)[C@@H]1c1ccccc1Cl 257328303 XFBWAHDNRUAQJI-YKSBVNFPSA-N 472.969 3.340 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260969421 MEEIZRNZTOUQSA-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)NCC(C)C 408591606 JRQATEPLKOPQSS-JXMROGBWSA-N 455.624 3.401 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408642953 PXJHYXVZSWTYNU-QCWJHFFHSA-N 458.514 3.489 0 40 JGAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 409144042 XIRJIAHFTYKVSY-IONDEXAJSA-N 487.814 3.014 0 40 JGAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409204211 DNYRCHRMRSDQIJ-QNGOZBTKSA-N 464.547 3.030 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2ccnc(OC)c2)Cc2cc(F)c(F)cc21 643581343 MGGPQLXNPHSIBK-UHFFFAOYSA-N 460.525 3.479 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@H]2CCCO2)c(OC)c1 915180 KODKWSVVLQRTKH-QGZVFWFLSA-N 455.540 3.267 0 40 JGAB O=C(CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NC(c1ccccc1)c1ccccc1 2154204 LDARMWYGJSYVFJ-REWPJTCUSA-N 455.558 3.480 0 40 JGAB O=C(CSc1ncccc1C(=O)OCC(=O)N1CCc2ccccc21)Nc1ccc2c(c1)OCO2 2653564 SSRBEAJRCIOYCW-UHFFFAOYSA-N 491.525 3.287 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc(N)c(NC(=O)c2cccs2)c(=O)[nH]1 2712446 BHMCMNMXLXFONK-UHFFFAOYSA-N 465.944 3.059 0 40 JGAB CCOCCCNC(=S)N(CCN1CCCC1)Cc1cc2cc(OCC)ccc2[nH]c1=O 6195260 QIQUITDEQNQRHE-UHFFFAOYSA-N 460.644 3.126 0 40 JGAB Cc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 9095666 PRHODISPQVIGFD-IBGZPJMESA-N 455.580 3.407 0 40 JGAB COCCSc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9224892 PJXFZSPTIGTOSL-ZDUSSCGKSA-N 480.015 3.441 0 40 JGAB O=C(COC(=O)c1ccc2ccccc2c1O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9244709 MSFXAZAYBKJTJQ-UHFFFAOYSA-N 456.252 3.273 0 40 JGAB COc1cc([C@@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 9253142 CWQQYZYFSHHMHR-QHCPKHFHSA-N 461.518 3.275 0 40 JGAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9345219 OEOPLGFMMJTPRM-SFHVURJKSA-N 452.370 3.352 0 40 JGAB C[C@@H]1CSC(N(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccc(Cl)cc2)=N1 9500169 OQJIWHHDEAYQNL-OAHLLOKOSA-N 480.011 3.499 0 40 JGAB Cc1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCCCC1 9579046 PXUWINROZYTIQP-UHFFFAOYSA-N 471.000 3.479 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1 9593002 NCHLHXPFAGFNHH-INIZCTEOSA-N 470.485 3.210 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2)CC1 9717016 ZFGUANGADNIVBU-UHFFFAOYSA-N 484.622 3.172 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)c(C)c1 9746061 BHZQDIFHYIEAGL-OAQYLSRUSA-N 475.586 3.439 0 40 JGAB CSCC[C@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)c2ccccc2C1=O 9864404 MFSOQSBQJAOXFH-GCKMJXCFSA-N 466.559 3.314 0 40 JGAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10110939 TUMWWJVBTPVECA-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 11660910 CVLURRCEJRDZPD-UHFFFAOYSA-N 470.986 3.162 0 40 JGAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccccn3)on2)cc1OC 12482284 FDXGVJALEIDKEY-OALUTQOASA-N 450.539 3.229 0 40 JGAB biogenic,in-vitro CSc1cccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1 12527112 BNJQKZDJELTZGU-DZGUVLCISA-N 482.587 3.009 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12697682 NNNCRKLQNVLVHQ-DHZHZOJOSA-N 477.561 3.197 0 40 JGAB COCCn1c(SCCC(=O)NC(=O)NCc2ccccc2)nnc1-c1cccc(C)c1 12822740 JGGQHXKCKLSAPB-UHFFFAOYSA-N 453.568 3.408 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCCCN(C)C)C(=O)[C@]31C 12865243 XIECZEJRQIYTDX-MHZLTWQESA-N 489.576 3.098 0 40 JGAB biogenic COc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2OCC(F)(F)F)cc1 12910208 XMRZGBWOWYAWQY-UHFFFAOYSA-N 453.446 3.402 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccc(COc2ccc(F)cc2)o1 12920893 YYDSMPOIUCTTNV-LJQANCHMSA-N 485.489 3.498 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1C 12995696 WIFLRWWJDXAOJL-UHFFFAOYSA-N 463.556 3.244 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(C)cc3)n2N)c1 13063013 POLQIMCCIMUDHD-UHFFFAOYSA-N 461.613 3.169 0 40 JGAB Cc1cc(C)cc(C(=O)/C=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2CC(=O)N2CCC(C)CC2)c1 13129362 YUZNMQAGFALBBJ-ZGVJHQRSSA-N 492.616 3.416 0 40 JGAB CCCc1nc(SCC(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c2c3c(sc2n1)C[C@@H](C)CC3 13510589 CNWIGNUTIBJQHH-JTQLQIEISA-N 459.597 3.184 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13986922 QBVAVRLVYMFGHC-QZTJIDSGSA-N 462.593 3.284 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N2CCCC2)cc1 14184743 OOORRPKCMINHIJ-HYBUGGRVSA-N 489.613 3.188 0 40 JGAB COc1ccc(Br)c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 15506440 AQOGDUKXDGQLLX-UHFFFAOYSA-N 489.775 3.384 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccco2)cc1 15781086 JVNHCXHWQHKEKS-NRFANRHFSA-N 475.519 3.259 0 40 JGAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1Cl 16629514 SYLURWHSMKOGIW-YADHBBJMSA-N 457.958 3.352 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)ccc21 16810670 YIOWVWHHGQSLAB-DJJJIMSYSA-N 457.914 3.163 0 40 JGAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(O)n2)cc1 17307851 TZCGYLRSVNDOML-UHFFFAOYSA-N 475.548 3.153 0 40 JGAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1c(C(=O)N3CCOCC3)oc3ccccc13)C2=O 18948585 ORMREUIOOWSJCD-UHFFFAOYSA-N 475.501 3.229 0 40 JGAB CCOC(=O)C1=NO[C@@H]2COC3(CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)OC[C@@H]12 20218862 FQVUCPAGJQKIMR-TZMCWYRMSA-N 463.840 3.031 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 21463985 PYRCEABXNVEKSO-NXTQRVMMSA-N 462.612 3.123 0 40 JGAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Cc1c(F)cccc1Cl 21580793 HUQAYGIFVMTUHY-UHFFFAOYSA-N 480.414 3.159 0 40 JGAB CCS(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 21693326 SGSARBOISMKADC-XMMPIXPASA-N 465.531 3.039 0 40 JGAB C[C@H](NC(=O)COC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(Br)cc1 22520475 YLPFZJOULPHGGK-ZDUSSCGKSA-N 461.312 3.133 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 23039747 AQOFNHMTKAKDCK-UHFFFAOYSA-N 461.478 3.425 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)N2CCN(c3ccccc3OC)CC2)cc1 32863076 VARNSKNJQXKVIH-LJQANCHMSA-N 474.627 3.319 0 40 JGAB COC(=O)c1c(C)nc(C(C)(C)C)nc1SCC(=O)NCCc1ccc(OC)c(OC)c1 32905920 GCZVKVVWHKAJST-UHFFFAOYSA-N 461.584 3.337 0 40 JGAB COCCn1c(SCc2nc(-c3cccc(F)c3)no2)nc2cc3c(cc2c1=O)OCO3 33279732 JZCQPDSOUQUZMN-UHFFFAOYSA-N 456.455 3.253 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccccc1 33591391 PSTJWFAZDMQNIF-ITICKHJUSA-N 470.497 3.400 0 40 JGAB CSc1nc2ccc(NS(=O)(=O)c3cccc(S(=O)(=O)NC4CC4)c3)cc2s1 40047116 AFKNDPBEYUOGLD-UHFFFAOYSA-N 455.608 3.260 0 40 JGAB CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2F)CC1 57671710 JEGDNCGWUJQQPV-QFIPXVFZSA-N 472.590 3.215 0 40 JGAB O=C(c1ccco1)N1CCC2(CC1)C(=O)N(C(=O)c1ccco1)C(=O)[C@@H]2c1ccc(F)cc1 57718535 DXBTZLCLBOHLQD-IBGZPJMESA-N 450.422 3.227 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCC[C@H](CCC(N)=O)C3)cc2)c1C(F)(F)F 60373812 JUQAZVZQJDBHDD-CQSZACIVSA-N 466.460 3.186 0 40 JGAB COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1cccc(Br)c1 62569359 PGEHLBNPPKTERO-IBGZPJMESA-N 495.395 3.172 0 40 JGAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)cc2Cl)c1=O 67217980 WHQQVYJKHVFPHS-UHFFFAOYSA-N 473.913 3.331 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)NCc1ccc2c(c1)OCO2 79375223 XPLSVUFPEXEZBY-MRXNPFEDSA-N 486.480 3.073 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)/C=C\c2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 96579007 DSZDAALRRIDBOU-RAXLEYEMSA-N 460.465 3.146 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@@H]3C2=O)cc1 101272414 MCNSYBLACVORJG-ROUUACIJSA-N 452.858 3.282 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 106763155 HAGFTTWKYPJONI-STZFKDTASA-N 495.557 3.371 0 40 JGAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O 205774295 MEOBECBSXRRBPO-CXUHLZMHSA-N 494.310 3.392 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222576699 VKRRFVRFCRBTME-SFHVURJKSA-N 480.030 3.358 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222835101 YQNJVTRYZIBAON-QGZVFWFLSA-N 480.030 3.438 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224110187 ROCDWHUDWBANDV-FQEVSTJZSA-N 480.030 3.358 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225482908 DISKZAKSKCYBBS-PSWRPDDJSA-N 453.583 3.050 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2c(C)noc2C)cc1OC 225657081 BZODJIAEWBISER-UHFFFAOYSA-N 459.524 3.082 0 40 JGAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082696 PCSVRTLQYSFVDO-OAHLLOKOSA-N 497.411 3.183 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4F)N[C@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 229995900 NZMSDFCXJRXTFS-UKDJSQQHSA-N 486.565 3.339 0 40 JGAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC3CCCC3)C(C)C)[C@H]4C2=O)c1 245227883 XKFZCVNDBSGGSG-DHADCPQOSA-N 466.578 3.216 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253488060 WGBDCNYTDUYXSV-HAGHYFMRSA-N 469.419 3.311 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 260905597 QZJJKIDFXUKMRW-FQEVSTJZSA-N 466.559 3.455 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261011349 ULNSYBWGHZQIAY-GCJKJVERSA-N 477.602 3.314 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)NCc1ccccc1 409057302 KLAGXNQKAYREQD-UHFFFAOYSA-N 467.595 3.019 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1 409060556 ULXGBFVGLREXCD-SEKQKOPYSA-O 462.501 3.249 0 40 JGAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(C(=O)O)cc1 409205108 LWCHOEPHNOFFDG-SNDHGLFQSA-N 452.466 3.216 0 40 JGAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1cccc(N2C(=O)C=CC2=O)c1 409224788 LUDOSSGATPKAKN-UHFFFAOYSA-N 457.280 3.291 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O 409255358 YYGFVFGIVSYAKT-XDHOZWIPSA-N 475.457 3.493 0 40 JGAB COc1cc(O)c(C(=O)OCc2ccc(Br)cc2)c(/C=C/CNC(=O)/C=C\C(=O)O)c1 575363233 SHAQHXPUUICRKJ-BVCYWKNDSA-N 490.306 3.291 0 40 JGAB Cc1cc(O[C@H]2CN(Cc3ccc(OC[C@H](C)Nc4cnccn4)cc3)C[C@@H]2O)cc(C)c1C 585271531 GCXAHTAVUAGLSN-XZZVZQAVSA-N 462.594 3.905 0 40 JGAB COc1ccc([C@H](CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N(C)C)cc1 604404979 KMKQKBSOVCTVJC-RTWAWAEBSA-N 496.560 3.318 0 40 JGAB biogenic CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)on1 643556404 JTEMLUFORNESBY-LJQANCHMSA-N 490.988 3.076 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1 1148250121 ZWKUYJCLJVYSNQ-QHCPKHFHSA-N 453.502 3.180 0 40 JGAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 879677 MVYPZUOJPDIFHZ-UHFFFAOYSA-N 470.570 3.207 0 40 JGAB COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)Cc5ccccc5)CC4)ncnc23)cc1 1370817 XPZALCUPYOZDIE-UHFFFAOYSA-N 481.603 3.414 0 40 JGAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccc(Cl)cc1 3477482 CSOJFSORTDGLQX-UHFFFAOYSA-N 488.949 3.486 0 40 JGAB COc1ccccc1-n1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1nccs1 3632484 MVYBELPJYGNLCD-UHFFFAOYSA-N 486.604 3.455 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6501395 WOTLKPMGEOZBKW-OAHLLOKOSA-N 481.981 3.491 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccccc3)n(C)n2)cc1OC 8635519 BURPJTLTLSSKBP-DWLFOUALSA-N 496.633 3.261 0 40 JGAB biogenic,in-vitro C/C=C(/C)C(=O)O[C@H]1C(=O)[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 8649422 LYTPVRMVQVQYGM-OPRGGTIUSA-N 450.572 3.270 0 40 JGAB O=C(CSc1nncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9111705 BJUHUDBSLOZWMG-UHFFFAOYSA-N 493.614 3.046 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9168232 PWTKVBRPFAITDE-UHFFFAOYSA-N 488.997 3.413 0 40 JGAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9441799 KDWMOUYZKOQSKE-RUZDIDTESA-N 468.529 3.238 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9463249 FJDBOOIWOBIYAX-OAQYLSRUSA-N 456.495 3.141 0 40 JGAB O=C(COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)NC[C@@H]1CCCO1 9492909 DNXBMKGRENTWLU-KRWDZBQOSA-N 480.439 3.175 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc3c(C)nn(C)c3s2)c(=O)[nH]c1=O 9513699 AKQOVQDVZULBFS-UHFFFAOYSA-N 496.593 3.031 0 40 JGAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)NC1CCCCC1 9517878 CFJZAYWMRKPMQP-CQSZACIVSA-N 459.597 3.071 0 40 JGAB COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)c1 9600046 JVCDVRHSJAHLHE-UHFFFAOYSA-N 458.521 3.301 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ccc(Br)cc1 9632636 GEFDLINOJCGONE-UHFFFAOYSA-N 459.387 3.439 0 40 JGAB CSCC[C@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@H]1C)N1C(=O)c2ccccc2C1=O 9864396 MFSOQSBQJAOXFH-WHSLLNHNSA-N 466.559 3.314 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(SC)cc1 9969273 QWJCBSAHEPJONR-FQEVSTJZSA-N 460.577 3.362 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccncc3)c12 11696144 MEWWWGBBISFNTM-IBGZPJMESA-N 461.547 3.091 0 40 JGAB Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 12600471 LOQJHCKTZHXJMZ-UHFFFAOYSA-N 454.552 3.071 0 40 JGAB O=C(NCCc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12787943 NUNNJLZAOHHVOD-UHFFFAOYSA-N 460.358 3.391 0 40 JGAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O 12912809 ZOEHJDKPDFUCFO-MOPGFXCFSA-N 485.606 3.213 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)ccc21 13164118 KGTCJWLWHIAJSF-UHFFFAOYSA-N 473.532 3.153 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3C)n2CC)s1 13956088 LBXRYDOZTFICHT-UHFFFAOYSA-N 459.601 3.241 0 40 JGAB O=C(CN1C(=O)C(=O)c2cc(Br)ccc21)Nc1ccc(I)cc1 14137324 XBSUVJMHADEWLZ-UHFFFAOYSA-N 485.075 3.222 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCC(=O)N1CCC(c2ccccc2)=N1 14228099 GYEUJCIQDYZPPW-UHFFFAOYSA-N 471.355 3.229 0 40 JGAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(OC)c(OC)c3)co2)s1 16047766 CLFMWZBFDFQEEX-UHFFFAOYSA-N 477.520 3.369 0 40 JGAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 16479211 FFSFIYDSRLBGII-UHFFFAOYSA-N 452.532 3.330 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)CC2)cc1 17793454 GSJRBGBMNDZBFA-UHFFFAOYSA-N 457.596 3.110 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2-c2ccc(C)cc2)CC1 19604985 NCHNNTSIWNUQEG-GOSISDBHSA-N 471.627 3.458 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)S(C)(=O)=O)cc1 19925923 FIGXAMPBBFHMAN-UHFFFAOYSA-N 473.624 3.437 0 40 JGAB CC[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(OC)cc1 19932587 JQSJHUHDBIMLBZ-SFHVURJKSA-N 455.374 3.491 0 40 JGAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21762880 SAWQRDCBDVFBOQ-UHFFFAOYSA-N 478.471 3.201 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@@H]1c1ccc(OC)cc1 23055173 ZIXAZFCFCGQACY-UPVQGACJSA-N 467.566 3.399 0 40 JGAB CCOc1ccc(-n2ncc(C(=O)N3CC=C(c4c(OC)cc(OC)cc4OC)CC3)c2C)nn1 23670740 JQYRILVVJMHYTC-UHFFFAOYSA-N 479.537 3.325 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)NC(=O)N[C@@H]1c1ccccc1 23866045 XXPHNHBDKARDLZ-GERBCZOESA-N 491.544 3.011 0 40 JGAB Cc1nc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)sc1C 24528315 YMYWZPLFGDDAPU-UHFFFAOYSA-N 496.964 3.377 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610763 LQFXTYTXJDIWCJ-UHFFFAOYSA-N 450.944 3.292 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc2)C[C@@H](C)O1 27663029 ZHBJIJOIGXMUJS-HZPDHXFCSA-N 499.545 3.163 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](O)c3ccc(OC)cc3)c2)cc1 31572742 UNOVXUHXWURHTD-HSZRJFAPSA-N 470.547 3.358 0 40 JGAB COC(=O)[C@@]1(c2ccc(OC)cc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 31818661 YPDMOUDXMDKCDH-IMBSWCNGSA-N 486.524 3.222 0 40 JGAB Cc1cc(SCC(=O)Nc2cccc(F)c2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087688 FUIDDRLEDFACEX-UHFFFAOYSA-N 475.567 3.434 0 40 JGAB COc1cc2[nH]c3c(=O)n(CCC(=O)NCc4ccc(Br)cc4)cnc3c2cc1OC 35424296 MVCZHJHPQWGXDR-UHFFFAOYSA-N 485.338 3.364 0 40 JGAB COc1ccc([C@@H]2[C@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CSc2nncs2)cc1 38185925 PPMGHUITAVXMEY-NHCUHLMSSA-N 465.560 3.469 0 40 JGAB C[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 38382408 ULSSJYNJIZWPSB-NYDQNWGQSA-N 479.483 3.004 0 40 JGAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N(C)C3CCN(C)CC3)n2)cc1 41105048 CPKULTMGZRMFHU-OAQYLSRUSA-N 495.649 3.241 0 40 JGAB Cc1sc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c1-c1ccc(F)cc1 65475501 VJSFLFHPXMOEQY-UHFFFAOYSA-N 463.556 3.350 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2c1ccccc1 66087681 GBGYJMUXVLOMQY-INIZCTEOSA-N 484.530 3.309 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 72274765 KBCBWAAVVZMKTJ-UXHICEINSA-N 458.518 3.135 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1 108241107 NFLIFECGRKPCIQ-GTVARFKMSA-N 469.360 3.171 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222900008 WBLWVXMUCKJYMW-FQEVSTJZSA-N 497.592 3.227 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223113665 ZAYKSMIVLTYGIN-IBGZPJMESA-N 477.602 3.234 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(OC)c(OC)c2OC)cc1 223387918 HTSMQNWYRVGHPZ-ZHZULCJRSA-N 466.490 3.401 0 40 JGAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223399844 OOADFPWQOFPRBG-QFIPXVFZSA-N 480.030 3.218 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCOc1cccc2ccccc12 223536093 XWGSZKYXOBDOMO-UHFFFAOYSA-N 454.548 3.442 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224042813 RXOHTBJJAUVRMR-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2 224874425 BGTAXCLJOQFSMS-UHFFFAOYSA-N 460.430 3.151 0 40 JGAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225475353 LUQYKPYYVMAGDN-UHFFFAOYSA-N 460.943 3.107 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1 225920489 ISUIKBZEYJEFNC-FQEVSTJZSA-N 458.580 3.448 0 40 JGAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)C1 229870413 BMAARXAEVBPOJS-VOIUYBSRSA-N 490.539 3.295 0 40 JGAB CCc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)on1 257222168 DSEZWPVXZAKLDQ-UHFFFAOYSA-N 475.973 3.441 0 40 JGAB Cc1nc2cc(CCC(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc45)C3)ccc2[nH]1 257260335 LCJIJODZKRAVGJ-SANMLTNESA-N 458.566 3.237 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)cc1 257273670 NHQOTXPYYQXEGO-AREMUKBSSA-N 459.550 3.491 0 40 JGAB Cc1ocnc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257279549 OHELONOGPYZZFT-QHCPKHFHSA-N 461.946 3.187 0 40 JGAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3Cl)CC2)c1C 408589387 FIVREHCTLGFLCO-UHFFFAOYSA-N 480.030 3.371 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408825011 ISLMXUGAHQGWJS-SRKIZSPNSA-N 498.988 3.474 0 40 JGAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1 409018195 YKDHVVYPHOBIQN-RCCKNPSSSA-N 467.547 3.089 0 40 JGAB CCOc1cc(OCC)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 409129628 VCMBWZGUNWJOOH-LICLKQGHSA-N 499.383 3.142 0 40 JGAB O=C(Cn1cc(Br)c(O)nc1=O)NCC1(c2cccc(C(F)(F)F)c2)CCCC1 502925710 MCVOIGQYBVQFMB-UHFFFAOYSA-N 474.277 3.358 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 524730972 FDCNMFGDOGHXNV-HGOQATBHSA-N 498.583 3.051 0 40 JGAB biogenic COc1ccc(C(=O)[C@@H](NCCC(=O)Nc2ccc(NC(C)=O)cc2)c2oc(C)cc(=O)c2O)cc1 1547138480 BCELREFRGRGEJR-HSZRJFAPSA-N 493.516 3.163 0 40 JGAB biogenic COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccc(F)cc1 904725 MPKULFAEDARQMK-UHFFFAOYSA-N 476.555 3.123 0 40 JGAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCCc1c[nH]c2ccccc12 2461739 JUWFZWDQDKYOEM-UHFFFAOYSA-N 469.339 3.073 0 40 JGAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccc(Cl)cc1)N(C)C 2726035 BNIMALKXFVCSMD-LBPRGKRZSA-N 471.974 3.444 0 40 JGAB O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 5664905 HUHVPBKTTFVAQF-IFOBJOEFSA-N 462.454 3.012 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)Nc1ccc(Br)cc1C 8754756 APLZKKUOQINDIM-SFHVURJKSA-N 478.412 3.364 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c(C)c1 8995163 AIRHCYIYJQJBPR-UHFFFAOYSA-N 488.544 3.495 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 9193433 QGUJWMDPPFOCAG-OAHLLOKOSA-N 488.031 3.164 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCC3=CCCCC3)[nH]c2=O)cc1Cl 9319619 VQJXQDKWRCGJDM-UHFFFAOYSA-N 498.026 3.364 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(Nc2ccccc2OC)s1 9338596 WACXXIUIVDOVQI-INIZCTEOSA-N 458.565 3.283 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3cc4ccccc4o3)C1=O)O[C@@H](C)C2 9413842 YIIWMNJLUUKPEB-HAWMADMCSA-N 477.517 3.238 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl 9438652 SDFZQHKBEIZJOJ-UHFFFAOYSA-N 466.730 3.088 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1 9496153 UTWYEPIFLXVYDF-SNAWJCMRSA-N 468.984 3.109 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c(OC)c1 9519201 MMSLAQFZNKPYAS-YRNVUSSQSA-N 473.533 3.169 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c(C)n1CCc1ccccc1 9585025 GNYZIEFVUWOVNJ-HXUWFJFHSA-N 486.663 3.428 0 40 JGAB CC(=O)NCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 9631147 BZIMVWJABPTKML-UHFFFAOYSA-N 484.500 3.181 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)C3=O)ccc2c1 9691423 KWAIGEMMDMJZJJ-SANMLTNESA-N 474.517 3.062 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCCCC1 9865612 QDDNLJKDBMUBDP-UHFFFAOYSA-N 497.668 3.417 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(c3ccccc3Cl)CC2)s1 9942508 IBYZIUHXYAPGKO-UHFFFAOYSA-N 471.048 3.464 0 40 JGAB COc1ccc(OCCCN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 9951030 CTPGQEBKELEXGA-UHFFFAOYSA-N 454.958 3.486 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1 10272359 MCAAALPIYACOHU-UHFFFAOYSA-N 465.915 3.214 0 40 JGAB COc1cccc(-c2nnc(O)c3c2[C@@H](c2ccc(Br)cc2)n2nnnc2N3)c1 10296887 RMMCGRYIPVIPTC-QGZVFWFLSA-N 452.272 3.302 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1c(C)cccc12 10335518 YVSODEMKTIVNFP-DEOSSOPVSA-N 466.563 3.484 0 40 JGAB COc1ccc(N(CCCC(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 10339139 CGNDAEAKAGMSDI-UHFFFAOYSA-N 485.002 3.271 0 40 JGAB CCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 11078584 ZMWIVIBGTCDNOK-LJQANCHMSA-N 466.559 3.484 0 40 JGAB Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c(=O)n(-c2ccccc2)n1C 11194257 MDAQMLTUNDCFFE-PKNBQFBNSA-N 460.284 3.035 0 40 JGAB O=C(CCc1ccccc1)NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21 11665989 FRWKSSVQJIXRHU-UHFFFAOYSA-N 473.556 3.041 0 40 JGAB O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 11695880 WNKCYHVPTQZDJH-QGZVFWFLSA-N 457.577 3.297 0 40 JGAB Cc1cc(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12551201 QTGOHTJRVBYKIA-NHCUHLMSSA-N 472.545 3.026 0 40 JGAB COc1ccc([C@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N(C)C)cc1 12738676 JTTLAOVXQULLHB-SFHVURJKSA-N 464.492 3.120 0 40 JGAB CCC(CC)[C@@H](CNC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C)N1CCOCC1 12781110 JCHDWYZNFLPBIA-RUZDIDTESA-N 487.666 3.340 0 40 JGAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12852796 IHDVKVLQAMSLLD-UHFFFAOYSA-N 456.351 3.026 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6C(C)(C)[C@H]45)[C@@H]3C2=O)c1 13370234 BDISPWOVMPBCEX-AKKRCFLFSA-N 483.615 3.003 0 40 JGAB Cc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)C(C)C)cc1 13502799 IKDRLNLVGFDEJQ-DEOSSOPVSA-N 483.590 3.241 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508383 IFSRJENQJXRSBT-QHCPKHFHSA-N 465.485 3.009 0 40 JGAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13509333 AZUDGZJDHXINQP-HSZRJFAPSA-N 478.940 3.017 0 40 JGAB O=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 13811120 PKYSYFWHEFWBSZ-QGZVFWFLSA-N 456.333 3.183 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1 14128738 NSGCWDCUJXARTO-UHFFFAOYSA-N 497.668 3.417 0 40 JGAB O=C(NC[C@H](c1ccccc1)N1CCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 14198705 AJVGVOULPAVIDT-LJQANCHMSA-N 487.530 3.313 0 40 JGAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(I)c1O 15260390 PGVGRUQRVJMUDH-JYRVWZFOSA-N 458.321 3.396 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COC(c3ccccc3)c3ccccc3)CC2)cc1 15266411 NRYNUIZCHDDLJG-XMMPIXPASA-N 496.629 3.169 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCn2cccc2[C@@H]1C 15417391 XNGDNZTXPSQYQK-SFHVURJKSA-N 460.600 3.077 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 16013103 SAOCOIPAZPHALZ-FAODYONGSA-N 455.967 3.327 0 40 JGAB C[C@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1 16336684 CPAAKOLVOORKMP-NSHDSACASA-N 467.573 3.056 0 40 JGAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)c1 17011938 RTJFEJROUNRNNW-UHFFFAOYSA-N 455.478 3.336 0 40 JGAB Cn1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17149070 VXVXGFLNBNIEQH-UHFFFAOYSA-N 481.512 3.020 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)sc(C(=O)OC)c1C 17306265 KKXMMKCYIPZOFT-OAHLLOKOSA-N 485.566 3.232 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18523289 PMMIBXMEJSVHSN-FPTDNZKUSA-N 471.469 3.494 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502056 MQTZZZZCWZOLCQ-AIFLQVKLSA-N 452.482 3.190 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Br 19856426 LIBOWDMZWYLKNQ-UHFFFAOYSA-N 475.386 3.043 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1OC 20020783 HJOBKEQZJMWKTF-UHFFFAOYSA-N 482.558 3.150 0 40 JGAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1 22280430 VKIJEBWTSCGVRT-IBGZPJMESA-N 486.615 3.471 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc1F 22306013 CAMRGGWFCVXWLJ-VFNWGFHPSA-N 462.543 3.458 0 40 JGAB CCn1c(CCC(=O)OC/C=C/c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23878300 RZSJBPFBHTZIPH-RMKNXTFCSA-N 483.590 3.266 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(C(=O)c2cccs2)CC1 25269662 BQWJSTLHGVODNU-UHFFFAOYSA-N 489.553 3.151 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1OC 26114738 XGSCQCUMTJCGAI-UHFFFAOYSA-N 464.609 3.183 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 29142615 RHUPUGBJOMMDHB-JOCHJYFZSA-N 452.942 3.461 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 29761870 CSGJFCWBFJDUQP-UHFFFAOYSA-N 461.559 3.251 0 40 JGAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)nc2ccccc21 32719773 DJKMYUCWBBDQOB-UHFFFAOYSA-N 461.613 3.103 0 40 JGAB COc1ccc(NC(=O)CNC(=O)/C=C/c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 33028748 UWJDGOVPQIUNMY-VGOFMYFVSA-N 483.521 3.403 0 40 JGAB Cc1noc(CSc2ccccc2C(=O)OCC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n1 34889314 CZHNZFAQFXHIGR-GRDNDAEWSA-N 460.556 3.478 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)C1 40149422 YIKKBSSGAVQTIN-GJZGRUSLSA-N 457.497 3.228 0 40 JGAB CCCCCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)C1 62588264 MUTSFBLJGJKLLG-KCZVDYSFSA-N 493.670 3.033 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985375 AYCMSKOFXRSXFC-QFIPXVFZSA-N 452.488 3.053 0 40 JGAB CCc1ccccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21 71772612 DFSYIGLJZUKGFO-QGZVFWFLSA-N 468.579 3.161 0 40 JGAB Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)c(C)c1 97943525 SZAMXPMOWWRIOE-JOCHJYFZSA-N 479.968 3.418 0 40 JGAB Cc1ccccc1OCC(=O)N[C@@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 101982012 ZIKQGYNALNCREM-ZOCZFRKYSA-N 484.811 3.467 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(N[C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)ccc2OC)cc1 103292711 SZWDPIOPXPOEEK-FQEVSTJZSA-N 499.520 3.388 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1C 107539452 IWMMPJULTMQYNJ-UHFFFAOYSA-N 453.520 3.221 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222765513 GADPROYERPZOHH-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 222845334 CXMIDHVWXHTJLS-CYBMUJFWSA-N 463.006 3.105 0 40 JGAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1)c1ccc2c(c1)CCCC2 223064032 VYTPEGYRZAIBFW-QHCPKHFHSA-N 472.607 3.476 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223255842 WEKYVBZCUWZILU-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)s2)cc1 223375113 FGLPDTSNWNEXIS-UHFFFAOYSA-N 464.594 3.315 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1 224785544 ZSUOVRGAUHHYON-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225391427 RXCWIDZZOOXVTJ-KRWDZBQOSA-N 488.009 3.423 0 40 JGAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1NS(C)(=O)=O 225421299 JPHUHWQNFFJJAQ-RTWAWAEBSA-N 471.608 3.286 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(CCC2=CCCCC2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 245229839 GYMWDJYBJPFFMC-NNEOKZSZSA-N 497.661 3.320 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CCC(=O)O)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257274263 NKGHDFVBEPABBI-VKGYTVAMSA-N 480.483 3.068 0 40 JGAB CCOCCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408593119 MOUQRBYWILYOEW-UHFFFAOYSA-N 485.002 3.404 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408597909 WJQBPXQYVZLYBM-UHFFFAOYSA-N 452.960 3.249 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)CC2)c1C 408618128 CXTMSKHMEDSFOT-UHFFFAOYSA-N 450.004 3.067 0 40 JGAB Cc1c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408656016 IGCXCXPBMWDHQD-NDQFFAJQSA-N 497.773 3.312 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409138268 ZGEHWKCTRWXWKR-VCHYOVAHSA-N 456.476 3.142 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1 409336490 SXSQKPRYDARHBS-UHFFFAOYSA-N 456.495 3.375 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)c1 409360186 ZAMNGJIUTKXOPZ-UHFFFAOYSA-N 485.541 3.182 0 40 JGAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@H](O)c1cccc(O)c1 524731312 SEXUOQLCNTVBIA-GCJKJVERSA-N 489.480 3.305 0 40 JGAB biogenic CC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(C)cc2)C1 585281442 ZYBBQOAZKVREES-MUUNZHRXSA-N 492.620 3.053 0 40 JGAB Cc1nccn1CCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1 585282232 ZUTSDMDTZZWPBV-DQEYMECFSA-N 471.985 3.301 0 40 JGAB Cc1cc(CN(C)C(=O)CN2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)n[nH]1 643558183 GUZSVEGYVRTXAF-UHFFFAOYSA-N 481.641 3.070 0 40 JGAB CCCC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 989327 VKBXUTSKUMEGES-SANMLTNESA-N 462.502 3.438 0 40 JGAB biogenic Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1 1222986 HIRZHHRTFZBPOK-UHFFFAOYSA-N 498.008 3.483 0 40 JGAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccc2c(c1)OCO2 2652443 IBURBXLDIAKFSJ-UHFFFAOYSA-N 457.486 3.130 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 2694932 FFQVKFWWFGBGPD-UHFFFAOYSA-N 486.575 3.233 0 40 JGAB COc1cc(C(=O)COC(=O)c2cc(I)ccc2O)cc(OC)c1OC 3248993 VOJIACZZVHREFE-UHFFFAOYSA-N 472.231 3.062 0 40 JGAB CCn1cc(C(=O)N[C@@H](C)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 3324312 NOKYNQHWPLHCDI-KRWDZBQOSA-N 464.541 3.320 0 40 JGAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 4410671 LIEWIHPFPNEBSI-DHLKQENFSA-N 475.545 3.388 0 40 JGAB C/C=C(/C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12 4991234 LYTPVRMVQVQYGM-UPCJMXECSA-N 450.572 3.270 0 40 JGAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4cccs4)C2)C3)cc1 5437907 FUARXWOIFUBADD-FUHWJXTLSA-N 469.588 3.343 0 40 JGAB biogenic,in-vitro O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 5706813 PGOQBJBMASKTEL-GOTSBHOMSA-N 462.502 3.042 0 40 JGAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OCC 6501520 BJALDNRBKXXZKS-MRXNPFEDSA-N 475.615 3.201 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 8430470 WHAARYSJRXMWEA-GOSISDBHSA-N 480.030 3.453 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 8727186 SRQXPBSOUFWKCX-LJQANCHMSA-N 459.531 3.378 0 40 JGAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCS[C@@H]1c1ccccc1F 8755710 JXUZEXXSQKLNBJ-SIKLNZKXSA-N 452.511 3.044 0 40 JGAB COc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 8851406 BVXHJXDTJIDCHS-UHFFFAOYSA-N 471.560 3.470 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)c1=O 8881996 FXJZIOYTBHJLPD-UHFFFAOYSA-N 450.520 3.262 0 40 JGAB Nc1nc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 8883133 WWKQKYAILWETAG-UHFFFAOYSA-N 469.480 3.332 0 40 JGAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 8896730 CWCJWFQCLRZRSG-HNNXBMFYSA-N 475.596 3.287 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)Nc4cc(F)cc(F)c4)CC3=O)cc2)CC1 9095673 SEAVIWVZQGCEAD-MRXNPFEDSA-N 477.533 3.377 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(SC)C(c2ccccc2)=N3)cc1OC 9300169 GBIVMKPHKBCDED-UHFFFAOYSA-N 459.593 3.449 0 40 JGAB C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC1CCCCC1 9363075 XRFWXGWOQFQMKL-GFCCVEGCSA-N 454.394 3.263 0 40 JGAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9412435 NPMPDVFNRKUVNR-UHFFFAOYSA-N 480.502 3.071 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@H](Cc4ccccc4)C3=O)[C@@H](c3ccco3)C2)cc1 9413312 KXDSDSRTXJXXFC-FGZHOGPDSA-N 472.501 3.129 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c2ccccc2O1 9414326 BXZMSQAQRQYLCO-PXNSSMCTSA-N 450.520 3.032 0 40 JGAB CCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1N1CCOCC1 9429026 CVZVRFPKECTDOF-UHFFFAOYSA-N 454.581 3.392 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(C)cc2C)cn3C)CC1 9435398 GAAXSOFSTDDUFW-UHFFFAOYSA-N 457.571 3.269 0 40 JGAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(Cn4nnc5ccccc5c4=O)nnc23)cc1 9441901 VJGHAXGNXSMOKL-UHFFFAOYSA-N 499.918 3.239 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c(OC)c1 9519312 IQZOWIUSONPIAS-OAHLLOKOSA-N 495.967 3.403 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2cncn2)cc1 9576773 DUMDPFZKGMFMGG-GOSISDBHSA-N 453.568 3.323 0 40 JGAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 9578601 OJGUJUVXWMSJQE-UHFFFAOYSA-N 459.959 3.350 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cnccn2)cc1OC 9641650 XGFNBKUEWQJXNY-KRWDZBQOSA-N 452.492 3.090 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1S(=O)(=O)N1CCCCC1 9669705 DACVUMYCMCZLFM-MRXNPFEDSA-N 475.542 3.001 0 40 JGAB COc1cc(/C=C/C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc(OC)c1OC 9712941 PHSYTDRULTTWSI-AATRIKPKSA-N 458.492 3.310 0 40 JGAB C[C@@H](CNC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1nc2ccccc2n1C(F)F 9800141 REESFALJYARSTM-KRWDZBQOSA-N 491.564 3.392 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)n1 10042707 LZBIBSNPRUHSNX-UHFFFAOYSA-N 463.512 3.441 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(C)cc4)cs3)CC2)cc1 12462029 SKXUXFWXIBZXQD-UHFFFAOYSA-N 487.603 3.181 0 40 JGAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)c1 12468930 PVMDOPVQRDTKFN-QHCPKHFHSA-N 479.537 3.156 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 12506304 ZIYPVBHGCYIDTI-DEOSSOPVSA-N 466.607 3.433 0 40 JGAB COc1cccc(CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1OC 12533138 AELSVRVTXPBAGH-UHFFFAOYSA-N 457.552 3.457 0 40 JGAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12557211 XJWSSPROZVPDSO-UHFFFAOYSA-N 474.926 3.273 0 40 JGAB COc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1 12603612 IQLSPAQFKFWTAA-UHFFFAOYSA-N 495.539 3.104 0 40 JGAB aggregator Cc1cc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)on1 12681184 PPUVMXOBMBVPKV-GOSISDBHSA-N 460.600 3.364 0 40 JGAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1 12714702 VPRYOBWNOHRZGS-HXUWFJFHSA-N 499.568 3.307 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2 12804512 RGVJBWCYSPQRSN-UHFFFAOYSA-N 469.357 3.226 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12858795 ZYPQRMWIDPVCLJ-QGZVFWFLSA-N 480.428 3.486 0 40 JGAB C[C@]12C(=O)N(c3cccc(C(=O)NC[C@@H]4CCCO4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 12866759 GKMDVMVXSOLSCD-QYBDOPJKSA-N 458.518 3.317 0 40 JGAB biogenic COc1ccc(NC(=O)COc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2OC)cc1 12904920 LHYULPLVNUZSTP-HXUWFJFHSA-N 478.501 3.291 0 40 JGAB COc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC 13057343 QZZMHCKJTREPNB-UHFFFAOYSA-N 482.002 3.212 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1COc2ccccc2O1 13141192 GMNDFNOPLFHHNR-QFIPXVFZSA-N 460.552 3.427 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)o2)cc1 13149984 QFKDVMREBXITMP-UHFFFAOYSA-N 474.514 3.314 0 40 JGAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)cc1F 13955904 NRAWDXRONJKSNT-UHFFFAOYSA-N 465.913 3.450 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14236722 DRQXBHPPMAIOKZ-UHFFFAOYSA-N 453.499 3.475 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2csc(-c3ccsc3)n2)s1 15520282 SIOGDUSKIPRVKH-UHFFFAOYSA-N 456.592 3.065 0 40 JGAB O=C(CSc1nc(O)c2cnn(CCO)c2n1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 15881246 PCDBEDKMADMMPI-KRWDZBQOSA-N 498.565 3.195 0 40 JGAB C[C@H]1c2ccsc2CCN1CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 16420834 QPLHUFKJMHDSFH-INIZCTEOSA-N 480.556 3.469 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1 16638663 WRJPXGBKTONWDM-UHFFFAOYSA-N 466.563 3.244 0 40 JGAB COc1cccc(-c2nc(CSc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)cs2)c1 17179878 OPEGGRDJKUKRJV-UHFFFAOYSA-N 476.649 3.442 0 40 JGAB Cc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19953242 YLDVXVGJCGSUPX-MFKUBSTISA-N 465.531 3.347 0 40 JGAB CCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(OC)cc3)c(=O)c2n1 20981690 SRERDYJLMGEPAH-UHFFFAOYSA-N 479.562 3.409 0 40 JGAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 20984855 PYIUWFHLBFRNNT-IBGZPJMESA-N 490.585 3.498 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)CC1 22533757 PJPAJDFEMDZWHB-QFIPXVFZSA-N 499.633 3.084 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 25151779 KDJTWCLBLJOSFX-UHFFFAOYSA-N 485.968 3.069 0 40 JGAB CCSc1ncc(Br)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1 27793326 NWQVPXTUNQEODF-CQSZACIVSA-N 488.404 3.320 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cncc(Br)c2)CC1 32882089 SKOWYCGVGYIXMK-KRWDZBQOSA-N 452.736 3.170 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccc(N2CCCCC2)nc1 32883876 ZRZFQUSZCDIXJI-UHFFFAOYSA-N 456.490 3.398 0 40 JGAB Cc1ccc2c(c1)c1c3n2CCN(C[C@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@H]3CCC1 33933178 MFVKDNKNTHGWSQ-YKSBVNFPSA-N 462.594 3.055 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2)[C@@H]1Cc2ccccc2CN1 35485307 QSZPQBZNMUEBQE-ZEQRLZLVSA-N 482.540 3.277 0 40 JGAB biogenic CC[C@@H](C)[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 36584807 XFOSPLNUXDMUSD-PXAZEXFGSA-N 451.545 3.373 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C)C(=O)NC3CCCC3)cc2)cc1 57993557 BGGNJESRHVLGHJ-INIZCTEOSA-N 459.568 3.063 0 40 JGAB Cc1cc(=O)[nH]c(-c2ccc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)CC[C@]34C)cc2)n1 58017040 GGNVTWIEUSBFBH-AREMUKBSSA-N 471.517 3.073 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 59475261 HZWMFSGEOIGPKG-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCC(Nc3ccccc3Cl)CC2)ccc1OC 65594641 TWRFGOUYWYTCIY-CSKARUKUSA-N 463.987 3.373 0 40 JGAB COc1cccc(/C=C\C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 96579001 LJDBOLGWNQOYRM-SEYXRHQNSA-N 472.501 3.015 0 40 JGAB CCOCCCNC(=S)N1[C@@H]2CC[C@@H]1CC(NC(=O)Nc1ccc(C(=O)OCC)cc1)C2 100433885 PUIMSKCRVKNSSF-WOJBJXKFSA-N 462.616 3.281 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 101342631 LPDWBIJVQKPTEQ-JYISGYRJSA-N 472.328 3.433 0 40 JGAB CCCN(CC1CC1)C(=O)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 199424058 WLPBNWNTFNUDDL-DEOSSOPVSA-N 463.578 3.160 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-n1cnnc1 224005208 JTPJNQKTVUEUFS-VXKWHMMOSA-N 459.535 3.309 0 40 JGAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 224711973 QXKGJELPUNOUHN-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 225254125 MDJUQDGQPQTHRU-OAQYLSRUSA-N 470.522 3.362 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225483561 WHXOOTGUKOWLNN-FQEVSTJZSA-N 489.638 3.102 0 40 JGAB Cc1ncsc1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257266422 MCYSRDUTNICSBR-QHCPKHFHSA-N 461.559 3.141 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1ccc(Cl)c(Cl)c1 408593114 MMFOVFYEHGBGQS-UHFFFAOYSA-N 486.421 3.280 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408593430 NPPWOWIVSSQPDP-CLNPQZTCSA-N 463.603 3.364 0 40 JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662724 PGWVAYGKDMHQOJ-UVPINQTDSA-N 489.366 3.071 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 408677357 CZOYPWLGUTTZER-UHFFFAOYSA-N 453.967 3.374 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)N2CCN(c3ccccc3)CC2)c1=S 409155298 QSIYGKIMCRRBDT-UHFFFAOYSA-N 478.622 3.021 0 40 JGAB CC(C)CN1CCOCCOc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2Cc2cccc(c2)C1 643579635 FRONMMOXIPMUMO-IBGZPJMESA-N 454.567 3.347 0 40 JGAB O=C(Nc1cccc(OCc2cscn2)c1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1136533512 DIHMXUVKRDVCHD-CTNGQTDRSA-N 453.520 3.433 0 40 JGAB COc1c2c(c(Br)c3c1[C@H](CC(=O)NCc1ccc4c(c1)OCO4)N(C)CC3)OCO2 1547138509 BOYPFJCISRJDCN-AWEZNQCLSA-N 491.338 3.151 0 40 JGAB biogenic Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C 915034 SDPZATPUZAEFFG-FQEVSTJZSA-N 484.574 3.286 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941706 WXGIBXJNJIUHRG-QFIPXVFZSA-N 472.497 3.475 0 40 JGAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 1335095 GIBSSUPZSMEFJW-UHFFFAOYSA-N 477.633 3.305 0 40 JGAB COc1ccc(CCN(C)C(=O)COC(=O)c2cccc(I)c2)cc1OC 3378834 XAQJYNJNCSDYPQ-UHFFFAOYSA-N 483.302 3.166 0 40 JGAB O=C(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)nc1)N1CCN(c2ccccc2F)CC1 4056380 BZFSWELEPAAIDD-UHFFFAOYSA-N 491.542 3.285 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4375304 MOUIIYNWXSCBHW-SFHVURJKSA-N 487.557 3.245 0 40 JGAB CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 8631576 DTBXMLVKXILYNP-FGTMMUONSA-N 475.563 3.311 0 40 JGAB CN(C)C1(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CCCCC1 8687298 FQHHPXBUTCTIAE-UHFFFAOYSA-N 453.992 3.406 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 8780052 DPOWMDJITWJGOL-UHFFFAOYSA-N 481.622 3.270 0 40 JGAB CC(C)CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)[C@H]1CCS(=O)(=O)C1 9119365 BADROXZZUOQEOI-NSHDSACASA-N 456.775 3.475 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3Br)n2N)c1 9119697 GSYWCLHAHWJTPB-UHFFFAOYSA-N 464.345 3.169 0 40 JGAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1C 9120272 YGHVQPYPMWPYBS-HNNXBMFYSA-N 452.540 3.301 0 40 JGAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1 9193383 LFGQGPMRUBFLGM-ICSRJNTNSA-N 473.595 3.005 0 40 JGAB C[C@H](NC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(-n2ccnc2)cc1 9467679 QZUDSAURCGKZML-ZDUSSCGKSA-N 497.802 3.444 0 40 JGAB CCn1c(COC(=O)c2c(NC(C)=O)sc(C)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9468433 OOCHBUDUTLBUPR-UHFFFAOYSA-N 478.596 3.300 0 40 JGAB COc1ccc2cc(CN(C)C(=O)CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 9618938 XTOALVGGQVLUNW-UHFFFAOYSA-N 499.608 3.343 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CCOC)cc1 9722930 KYFCPCRJEFXUHU-LNVKXUELSA-N 465.572 3.260 0 40 JGAB Cc1cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1C1CCCC1 10103017 JJDXIPCJBUWHEZ-UHFFFAOYSA-N 456.344 3.384 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)cc1 10186733 JIUJIMQYMQMBJL-UHFFFAOYSA-N 463.563 3.255 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1ccc2c(c1)OCO2 10237624 BQLPOEBFYBKVNK-UHFFFAOYSA-N 459.568 3.227 0 40 JGAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)OCCO3 10400393 MVDBFHBYVJKMNH-KRWDZBQOSA-N 475.545 3.266 0 40 JGAB CN(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 10456647 SEOBDOIQPJDIOO-UHFFFAOYSA-N 450.004 3.263 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)CC1 12741517 SKUJIGDCUXNFSL-OAQYLSRUSA-N 488.588 3.292 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12765091 KZSWNUSURCDDRC-FQEVSTJZSA-N 473.367 3.202 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)C(=O)[C@]31C 12867565 FBNICBOQSVVXBF-JOWUNHAKSA-N 452.555 3.295 0 40 JGAB biogenic CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 12885462 CSEIMFYFORZMLJ-NLDTVIPQSA-N 489.613 3.400 0 40 JGAB biogenic CCCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1nnc(-c2cccs2)o1 12973917 UVXSCANNKQFPNY-UHFFFAOYSA-N 459.597 3.056 0 40 JGAB CCCN(C(=O)CSCc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13009909 PMVBCFIFZXHGIP-UHFFFAOYSA-N 452.580 3.152 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(F)cc3)CC2)cc1OCC 13010655 RPXLBYMFWMBPRX-UHFFFAOYSA-N 496.626 3.389 0 40 JGAB CCOc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13038402 IYNKBXAPTLDQSX-UHFFFAOYSA-N 471.501 3.049 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O[C@H](C)C(=O)NCC(F)(F)F)c2)cc1F 13073558 LZCMIVXNSGIKTJ-GFCCVEGCSA-N 462.421 3.159 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 14128842 ZEBQYUJWSYKEAU-IAGOWNOFSA-N 469.529 3.278 0 40 JGAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)c(F)c1 14250034 ZJDXOOWDBUPCFW-FQEVSTJZSA-N 462.275 3.197 0 40 JGAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019070 NFSCDERCYYXPLO-CQSZACIVSA-N 455.515 3.480 0 40 JGAB Cc1ccc(-n2nnnc2-c2cnc(NCCC[C@@H](N)C(=O)O)nc2-c2cccc(Cl)c2)cc1 16311594 XSQDJNTZVQGFER-LJQANCHMSA-N 478.944 3.352 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)cc1OC 17155834 KYLWAHBOYQNQAG-GOSISDBHSA-N 460.596 3.242 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 20234022 XGPYQRBOWXLSLI-UHFFFAOYSA-N 484.574 3.267 0 40 JGAB CCCN1C(=O)[C@](NC(=O)S(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1 20624462 LGYUGPWQNKBJHD-FQEVSTJZSA-N 467.469 3.436 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(-c3ccc(Br)cc3)o2)CC1 21901067 WUDVWKFWDHQSCD-UHFFFAOYSA-N 496.387 3.001 0 40 JGAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 22350759 AWNBPQHMGCVQJT-UHFFFAOYSA-N 456.539 3.384 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c3ncccc32)cc1 22714429 PKFAPMSADOHVSK-UHFFFAOYSA-N 488.544 3.019 0 40 JGAB CCOc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1OCC 22909632 SXUAIGVERAVTDN-ROUUACIJSA-N 491.610 3.333 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 23128276 JXQHXONOUFKBBD-HNNXBMFYSA-N 480.502 3.340 0 40 JGAB COc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2cccc(Cl)c2Cl)cc1OC 23490002 PKSNNUYQSIYXDE-UHFFFAOYSA-N 461.367 3.338 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 24200634 VCRMEOMINWXEAS-INIZCTEOSA-N 456.882 3.219 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24490772 OHQIDOMZUCIFCA-OAQYLSRUSA-N 473.620 3.429 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)C1=O 24767414 XANIGMAUFWBDJC-URXFXBBRSA-N 452.580 3.032 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc([C@]4(C)NC(=O)NC4=O)cc3)cc2)ccc1F 32824324 STGCVIQOSPVLCD-DEOSSOPVSA-N 496.520 3.242 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](C)c3sc(C)nc3C)CC2=O)cc1 48308658 DXHXWRGKIVQRRC-RDJZCZTQSA-N 478.640 3.021 0 40 JGAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(N(C)C)cc3)c2=O)ccc1F 57494242 MQFFSUHNXZFVQA-UHFFFAOYSA-N 452.511 3.366 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2c(C)cnn2Cc2cc(F)ccc2F)C1=O 58156976 LLXINDYCIZQNAZ-XMMPIXPASA-N 467.476 3.314 0 40 JGAB O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 58324525 NBHOQMHFZIFMFC-UHFFFAOYSA-N 452.514 3.420 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59418402 ZMKSUYXDGJOTCE-ZRELAVNMSA-N 498.988 3.469 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)CCCN4C(C)=O)CC2)cc1 62590002 MOCRELYICIKVMB-UHFFFAOYSA-N 483.590 3.228 0 40 JGAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccccc1OC 67194147 MDZBNFWMMGUTLB-AWEZNQCLSA-N 464.551 3.326 0 40 JGAB COc1cc(/C=C/C(=O)OCC(=O)NCc2ccccc2Br)cc(OC)c1OC 72330834 PMHAVADTIAXQNX-CMDGGOBGSA-N 464.312 3.348 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)N2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)C1 95949407 OQJWGWNDMDLJTA-HOTGVXAUSA-N 487.548 3.411 0 40 JGAB Cc1ccsc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97139243 ILKRXJHVYBLDPH-GOSISDBHSA-N 471.970 3.171 0 40 JGAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102225323 JAXDLZYZFYUVOY-HZPDHXFCSA-N 456.930 3.468 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 222576593 OVDWNAJMRKIUPR-UHFFFAOYSA-N 474.579 3.230 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223166277 QHWWSDAGBMOHCR-GOSISDBHSA-N 486.421 3.313 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223740655 BVUZDNIHKLINSG-QGZVFWFLSA-N 480.030 3.222 0 40 JGAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 224680532 DHNCUZLQOLAGJO-OAQYLSRUSA-N 461.653 3.451 0 40 JGAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c1 224720707 NNHXDRPEBDHABG-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225185103 RTRUOCRNNSPQFD-HXUWFJFHSA-N 465.575 3.045 0 40 JGAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 225271681 FBIDOBGGDUEBIE-INIZCTEOSA-N 462.578 3.163 0 40 JGAB CN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc2ccccc2c1 226043249 ZEWWSWMIEBLXOK-UHFFFAOYSA-N 481.603 3.154 0 40 JGAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 257237225 HFPZEOLRXKWHFW-UHFFFAOYSA-N 458.914 3.344 0 40 JGAB CC1(C(=O)N2CCC3(CC2)C[C@@H](Oc2ccccc2F)CO3)CCN(c2ncccn2)CC1 257301652 RZGZNMBOSUZMTH-LJQANCHMSA-N 454.546 3.451 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260916031 GESZPFDSZCRQRS-UXHICEINSA-N 489.638 3.102 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260940514 IQEYDXRHHOERGP-UXHICEINSA-N 489.638 3.102 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1 408635628 GDGFCVNXOCFRDE-UHFFFAOYSA-N 481.785 3.267 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657210 GWNNJFDMELRTFG-LFSCOCTRSA-N 497.773 3.314 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)NC(C)C 408701524 ZFIKNLRNFNMJAI-UHFFFAOYSA-N 459.612 3.351 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1 408732076 RNOICBRUMDHPCD-VZIOXZNFSA-N 494.569 3.020 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)sc2c1CCCC2 409134639 WXFKKQJMNIWMNZ-UHFFFAOYSA-N 456.973 3.472 0 40 JGAB CCc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 409389578 HMLBIOCQLNSBOU-UHFFFAOYSA-N 450.568 3.167 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3cccc(OC)c3)CCO2)C1=O 643557810 WRSPWRLEZSJPBC-NDEPHWFRSA-N 480.605 3.489 0 40 JGAB CC(=O)N1CCC(N2C[C@H]3C[C@H](Oc4cnccn4)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)CC1 2332242577 AMMLIGNXVUNTDX-PJTSNVSCSA-N 474.609 3.476 0 40 JGAB CC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Br)cc2)c2ccccc21 984976 NVQXNQFMIQCQJV-KRWDZBQOSA-N 492.329 3.401 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3317798 RHVHGHOMIWTRQA-UHFFFAOYSA-N 456.973 3.293 0 40 JGAB CC(=O)OC[C@@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5732561 ATJSIKOSXMUARL-LSBAASHUSA-N 490.530 3.015 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8442901 ARMMQNVGGFHUAM-YMFQVDJJSA-N 468.962 3.460 0 40 JGAB NC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCC2 8881037 DDMZEUXILXAPEP-UHFFFAOYSA-N 450.549 3.195 0 40 JGAB COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)c1 8934202 MIBQYFUGUWUXHB-UHFFFAOYSA-N 460.412 3.302 0 40 JGAB COc1ccc([C@H](NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1 9051472 SQPHTSFYNRHZLE-AREMUKBSSA-N 496.585 3.001 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 9223991 NSYKBFPXNFEITI-HNNXBMFYSA-N 472.592 3.318 0 40 JGAB C[C@@H]1CN(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)C[C@@H](C)O1 9507848 PABRLYJQSJODIA-MGPQQGTHSA-N 486.999 3.383 0 40 JGAB COCCN(CC(=O)Nc1c(C)cccc1C)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 9544651 BFEHLAYUAMYAMZ-UHFFFAOYSA-N 456.583 3.477 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCCc3ccc(F)cc3)c2)c1 9596538 ZMVOPHCWQRDIMP-UHFFFAOYSA-N 470.522 3.451 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9641187 RBXZQMCPQFUAGI-UHFFFAOYSA-N 484.622 3.462 0 40 JGAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9731379 DJYAVSGXKCXFIK-XMMPIXPASA-N 490.585 3.298 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9952016 FRDQKKJUOQILFW-UHFFFAOYSA-N 496.515 3.116 0 40 JGAB COc1cn(CC(=O)Nc2ccc(Br)cc2)c(CSc2nccn2C)cc1=O 10254689 APDVBMMKRNQMFM-UHFFFAOYSA-N 463.357 3.284 0 40 JGAB COc1ccc(-c2nc(CC(=O)N3CCC(NS(=O)(=O)c4ccccc4)CC3)cs2)cc1 11160009 GOOONRDTSSSTHW-UHFFFAOYSA-N 471.604 3.331 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)c(OC)c1 11584538 XLKCFGIMCCLVOF-LJQANCHMSA-N 460.552 3.130 0 40 JGAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)/C=C/c1ccc(C(=O)NC)cc1 12546221 PSPBDCTUOIMOFG-XNTDXEJSSA-N 458.584 3.160 0 40 JGAB Cn1ccnc1[C@H](NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(Cl)cc1 12558967 RHOIOWJXSQXYAV-LJQANCHMSA-N 467.378 3.399 0 40 JGAB C[C@@H](c1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)N(C)C 12594934 ZOCNIKYZVIQGCN-YJBOKZPZSA-N 471.558 3.077 0 40 JGAB COc1cc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(C)C 12689875 GVNNOJXCSVRVIU-UHFFFAOYSA-N 463.552 3.108 0 40 JGAB Cc1nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 12817519 CBQMMAHHZUNQRD-UHFFFAOYSA-N 474.505 3.458 0 40 JGAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499516 KGNFUOLCJKZIJF-GMAHTHKFSA-N 468.602 3.036 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502742 ZJAHETFGYWGKMZ-HXUWFJFHSA-N 463.600 3.060 0 40 JGAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507108 DPZPJULQSVWYPN-DEOSSOPVSA-N 479.533 3.440 0 40 JGAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 13648177 XECKKFQLLUJETK-SFHVURJKSA-N 476.595 3.466 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)n1 14068436 PBVJJJNCNUWMKO-JOCHJYFZSA-N 475.570 3.433 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 14184582 LFZWCVNASUISLS-NRFANRHFSA-N 486.012 3.424 0 40 JGAB COc1ccc(Cc2nn(CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)c(=S)o2)cc1 16875495 CQGVSBIUECHRCN-GOSISDBHSA-N 491.639 3.067 0 40 JGAB CNc1snc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 16973856 RDRQNOLPSSSLLN-UHFFFAOYSA-N 474.564 3.114 0 40 JGAB CCC[C@@H]1[C@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C(=O)[C@H]2ON1c1ccccc1 17885581 BZRJBFDWPMQDDN-NXHRZFHOSA-N 486.546 3.498 0 40 JGAB O=C(CN1CCN(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)CC1)Nc1ccc(F)cc1 19292475 OVLCYGZIKTWUIY-UHFFFAOYSA-N 497.383 3.050 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20214134 SDXNQENKIUSARX-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]12 20467236 FNWGALDAHQOJIU-LYIUJUFYSA-N 482.600 3.490 0 40 JGAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1Cl 22227959 UCTRPJHOHMMNOX-UHFFFAOYSA-N 475.032 3.290 0 40 JGAB COCCn1nc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc1=O 22471911 RYGPDMUEAXZABC-UHFFFAOYSA-N 460.412 3.413 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(C[C@H](O)COc2cccc(Oc3ccccc3)c2)CC1 23109840 FHGJXUQKCFQYSQ-NRFANRHFSA-N 468.575 3.225 0 40 JGAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1 23657461 IFDWOHYTPKCVPF-IYBDPMFKSA-N 454.552 3.137 0 40 JGAB O=C(CN1CCN(C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)CC1)Nc1ccccc1 23674003 AFKYKCGFOLKUSA-HSZRJFAPSA-N 461.562 3.475 0 40 JGAB COC(=O)c1cc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)cc(C(=O)OC)c1 24196946 FBKIRUGOJQECKA-UHFFFAOYSA-N 460.899 3.225 0 40 JGAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)C1CCN(c2ccc3nnnn3n2)CC1 25573060 YTKVMWKWKOROCG-KTVWHRCTSA-N 465.561 3.149 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 28027122 FLGVFYQUWUUNDT-NRFANRHFSA-N 496.614 3.460 0 40 JGAB C[C@H](OC(=O)C(C)(C)Oc1ccc(F)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32867708 UNFCTCRXQTXVIS-NSHDSACASA-N 456.392 3.087 0 40 JGAB Cc1ccc(C)c(N2CCN(C(=O)Cn3c(O)nc4c(-c5ccccc5F)c[nH]c4c3=O)CC2)c1 33038101 XQYMFUWNDFZUFS-UHFFFAOYSA-N 475.524 3.202 0 40 JGAB Cc1ccc(CNC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCCCC3)CC2)cc1 33301021 HPNWIIHSLBHARV-UHFFFAOYSA-N 456.612 3.097 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)c3ccccn3)[C@@H]4C2=O)c(C)c1 36351095 RQHOGDPJEYEWKI-OFRDVNMMSA-N 489.572 3.184 0 40 JGAB COc1cc(N2C[C@@H](C(=O)NCCCn3ccc4ccccc43)CC2=O)cc(OC)c1OC 48333118 YTHAFMYHECVRAS-SFHVURJKSA-N 451.523 3.227 0 40 JGAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426508 XLRYCGJIFSJAAJ-UHFFFAOYSA-N 451.523 3.461 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985294 LFJTWQZCGYXUPT-JOCHJYFZSA-N 466.515 3.458 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286018 CLVYQQKWPFQHDY-HSZRJFAPSA-N 470.520 3.267 0 40 JGAB CCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338213 JMUHRNYKCZXWDN-UHFFFAOYSA-N 487.670 3.435 0 40 JGAB NC(=O)COc1ccc([C@H](CC(=O)O)c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc23)cc1 96114867 CKSNMFLZWZXKGH-IBGZPJMESA-N 475.453 3.342 0 40 JGAB biogenic CCOc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2Cc1nnnn1Cc1ccco1 100427270 KKFHJBOTDFSJII-RTBURBONSA-N 450.543 3.029 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105921826 GNFVBNNPEAXSTR-DZBHQSCQSA-N 468.641 3.021 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222644423 UXLOGFHPICERMY-JOCHJYFZSA-N 477.602 3.087 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCOc2ccccc21 222828363 UOPZAUWECCLRDW-UHFFFAOYSA-N 450.944 3.365 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1 222865411 TVIZJVMMKHRUOB-DEOSSOPVSA-N 494.569 3.065 0 40 JGAB Cc1n[nH]c(SCCNC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)n1 222894496 QDWLSHRNIUIRDU-UHFFFAOYSA-N 485.635 3.096 0 40 JGAB O=C(O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223158684 DUFUPMZXHSLXEL-GOTSBHOMSA-N 478.574 3.345 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223255901 WEKYVBZCUWZILU-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(N4CCCC4=O)c(C)c3)s2)cc1 223685246 SRMWBMUYGOPHQC-UHFFFAOYSA-N 471.564 3.335 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223699076 NEDUHNZLJMBAIR-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223708676 XYSRYTJJDAOCBQ-VXKWHMMOSA-N 464.547 3.195 0 40 JGAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223738903 PIRQKBPNPPIONW-IBGZPJMESA-N 499.633 3.131 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224088694 NITPHODGJRJJQW-NRFANRHFSA-N 487.666 3.391 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccc(Cl)cc21 224221153 YQNXUOWBWNHWKW-HNNXBMFYSA-N 450.929 3.024 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc(CN2CCOCC2)cc1 224554022 KPIHTBYIPGLRQI-UHFFFAOYSA-N 493.629 3.415 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1cccc(Br)c1 224674347 HBZAQMNNMQNPOP-UHFFFAOYSA-N 469.401 3.328 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225390620 RJVMWDVXHNRKHQ-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB O=C1CN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c2ccccc2N1 225747362 OXKPGYJLHUOEJE-UHFFFAOYSA-N 451.529 3.259 0 40 JGAB COCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCN4C(=O)c5ccccc5C4=O)OCC[C@@]31C2 257208110 BKUSHRTTWNDGLF-KARBHRGTSA-N 454.567 3.035 0 40 JGAB CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)sc2c1 257259765 KZWOPKYWWNCIBI-REWPJTCUSA-N 454.552 3.098 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260905808 PHOUCPALESFTEL-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2)cc1 408653706 FMHCLLBFTPLYPK-GOSISDBHSA-N 468.506 3.187 0 40 JGAB O=C(Cc1ccc(Cl)cc1)Oc1ccc(C(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1 408669870 SDVNBYYOQQKNPT-HKDLSJEASA-N 468.889 3.412 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1c(F)cccc1Cl 408701083 RAKKYMFWSBFHJT-UHFFFAOYSA-N 487.018 3.472 0 40 JGAB O=C(COc1cc(F)ccc1F)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555741 GOJOZADGGOUUSG-AMGIVPHBSA-N 493.510 3.162 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C1CCCC1)OCCO3 1373774 GKHUQDRFHVFTHY-UHFFFAOYSA-N 450.543 3.346 0 40 JGAB O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(F)c1 1696691 XACMQNSFBPYAFX-UHFFFAOYSA-N 470.508 3.030 0 40 JGAB COC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 1789459 QVRSMLYOSFXQJP-GOSISDBHSA-N 486.326 3.485 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1C 3218040 VTUICSJOVTYFSN-UHFFFAOYSA-N 488.606 3.436 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC 4388633 OTHDYAZZMMEYNJ-QFIPXVFZSA-N 499.589 3.085 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)C1=O 8710793 XNUVGQBZJYPCHG-JOCHJYFZSA-N 450.524 3.217 0 40 JGAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 8884249 DTYSLUBODBLIKW-UHFFFAOYSA-N 466.607 3.468 0 40 JGAB C[C@H]1CCc2sc(-c3nnc(SCc4nc5ccccc5c(=O)n4CC(N)=O)o3)cc2C1 9155913 FFQDXKQRFLRPQH-LBPRGKRZSA-N 467.576 3.410 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 9171999 DZIALMJGWGUREU-ZKGSSEMHSA-N 479.492 3.362 0 40 JGAB CCn1c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9198224 DAJNAMMXSNETJW-CYBMUJFWSA-N 482.657 3.041 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 9234296 XEFZWXWEFXOZAN-GOSISDBHSA-N 457.486 3.337 0 40 JGAB COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(Br)cc2)c1 9311096 KYGIBBCGABQKJR-UHFFFAOYSA-N 480.322 3.114 0 40 JGAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9414714 INICAUOAVJVXGC-UHFFFAOYSA-N 474.448 3.008 0 40 JGAB COc1ccc(C)cc1/C=C/C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9460057 KZAHXJWHTWBQOR-XBXARRHUSA-N 450.944 3.330 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)c1 9507510 ZQHQJPJTCPMBKZ-UHFFFAOYSA-N 485.941 3.249 0 40 JGAB CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 9725908 QFWGHKMRZSQXRQ-LFIBNONCSA-N 469.607 3.283 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)ccc1F 9748434 OUEALYABCVPICK-INIZCTEOSA-N 483.512 3.101 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 9882209 WFGOADQWDLKLJY-OAQYLSRUSA-N 485.294 3.238 0 40 JGAB O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(Cl)cc1F 10272360 JLDWLJYRHQRZAF-UHFFFAOYSA-N 453.879 3.344 0 40 JGAB COCCNC(=O)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCCC2 11913861 XCZPKTPLDBNINO-UHFFFAOYSA-N 486.981 3.455 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)[C@@H](C)Oc1ccc(Br)cc1 11919109 RBMHXGNZCSVWQG-LSDHHAIUSA-N 474.355 3.439 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)NCCc1nc2ccccc2s1 12548980 RELBXTDFRWDBJN-UHFFFAOYSA-N 480.619 3.165 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)NCc3ccccc3Cl)CC2)cc1 12747657 RXJROXTVESHOIO-GOSISDBHSA-N 450.004 3.050 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)N3CCCC3)CC2)cc1 12801510 NFYWBJJGNJWGAA-RUZDIDTESA-N 485.650 3.439 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NCc1ccc2c(c1)OCO2 12871804 OLLDCLFDLZHGPH-DENIHFKCSA-N 456.520 3.097 0 40 JGAB biogenic C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12903078 RVEFGCWXIZMXLX-AWEZNQCLSA-N 466.485 3.009 0 40 JGAB O=C([C@H]1CN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)c2ccccc2O1)N1CCOCC1 12904586 QGSQAJRSKBQMID-XMMPIXPASA-N 458.518 3.016 0 40 JGAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1 13508494 BWDHAGFUURYORD-QFIPXVFZSA-N 485.903 3.354 0 40 JGAB O=C(Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccn1 13561514 UAOFPAMRPQQPIE-UHFFFAOYSA-N 464.547 3.373 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1 15082417 UYZXMBMAZAKWMW-DEOSSOPVSA-N 468.506 3.205 0 40 JGAB O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 15933016 UGKADQBLUXYFBH-UHFFFAOYSA-N 476.860 3.234 0 40 JGAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1OC 17051268 AQZHGNZMIDLCAP-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CCOC(=O)CC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1 17296998 RJCBJEYSVZTRJN-UHFFFAOYSA-N 468.560 3.306 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 18182852 RUFOWSHFUGJHSK-ZQMYSKGWSA-N 474.513 3.499 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)CCN1C(=O)[C@H]3CC=CC[C@@H]3C1=O)oc1ccccc12 18182858 GSWGSPLGQOFNPX-IRXDYDNUSA-N 476.485 3.418 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 18244756 WPAHAKNBAWAPON-KGSVPTONSA-N 474.513 3.355 0 40 JGAB COc1ccc(O[C@@H](C)C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1 19898608 BIYGAIHGUGJEIH-AWEZNQCLSA-N 461.565 3.475 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1Cl 20050439 MTNFAUQQDPYQQB-UHFFFAOYSA-N 468.944 3.049 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 20109223 ZGUOACQJQIQLSV-UHFFFAOYSA-N 480.565 3.302 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 21742661 VDBLVMSNRUABLE-WSOSALRCSA-N 469.582 3.192 0 40 JGAB c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCN(CCN5CCCC5)CC4)c23)c1 22799808 NGUGEYPBMNLFER-UHFFFAOYSA-N 498.722 3.470 0 40 JGAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc(OCc2c(C)noc2C)cc1 22978728 DTDAOIXHBQQEDX-UHFFFAOYSA-N 464.522 3.460 0 40 JGAB COc1ccc(C[C@@H](NC(=O)C2CCN(c3ccc4nncn4n3)CC2)c2ccc(OC)cc2)cc1 23082206 CTBAAZFKIQGZNC-XMMPIXPASA-N 486.576 3.458 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)C2=O)cc1 23819824 ROQWVTDQQKIKKF-NRFANRHFSA-N 464.305 3.251 0 40 JGAB COc1ccc(-n2ccnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1 24114576 YBPVVJIPSHWGHF-UHFFFAOYSA-N 480.590 3.089 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1cc(C)n(Cc2ccco2)c1C 25685404 XNHUZVHNRVIZJD-GOSISDBHSA-N 487.578 3.489 0 40 JGAB C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 32808819 UXFKYJOJNQIEBY-ZDUSSCGKSA-N 497.404 3.167 0 40 JGAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1=O 32814302 VDFDGKWPODEMLL-IBGZPJMESA-N 494.726 3.028 0 40 JGAB O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccc2F)CC1 33325402 XLNUQIXSNBBNOW-INIZCTEOSA-N 474.583 3.073 0 40 JGAB Cc1cc(C)n(-c2ccc(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)cc2)n1 39982369 CXRQJSGMEMTMPY-UHFFFAOYSA-N 452.536 3.051 0 40 JGAB Cc1ccc(NC(=O)CN2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 40149637 BVKJGENTVPRKLL-CTNGQTDRSA-N 458.603 3.161 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(Cc2cc(Br)c3c(c2)OCO3)CC1 40158336 HSTSWOGNEOWJBC-UHFFFAOYSA-N 460.372 3.497 0 40 JGAB Cc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 41077382 FPFHENSANWVJTG-UHFFFAOYSA-N 459.575 3.393 0 40 JGAB O=C(CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O)N1CCN(c2ccccc2Cl)CC1 41252368 XEWOFJKIXYRKDT-UHFFFAOYSA-N 466.925 3.031 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)NCCCN2C(=O)NC3(CCCCC3)C2=O)CC1 48333663 MWQXLGWOVXOBAM-UHFFFAOYSA-N 461.994 3.125 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426536 BLYQPTNMZFCCSX-UHFFFAOYSA-N 453.495 3.368 0 40 JGAB C[C@H](NC(=O)[C@H](C)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(F)cc1 62276411 CTSDRJXHSYQFKR-ROUUACIJSA-N 483.975 3.413 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 96113661 JZDLAUSYEAFGDD-MBSDFSHPSA-N 484.549 3.384 0 40 JGAB biogenic CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)cc1 100399129 RUFOWSHFUGJHSK-RTFZILSDSA-N 474.513 3.499 0 40 JGAB Cn1cc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@H]3C(=O)NC(=O)[C@@H]32)c2ccccc21 100864172 OJMSHOCEXTXPRC-IPMKNSEASA-N 461.568 3.329 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)CCN1C(=O)[C@@H]3CC=CC[C@H]3C1=O)oc1ccccc12 102128766 GSWGSPLGQOFNPX-IAGOWNOFSA-N 476.485 3.418 0 40 JGAB C[C@H](NC(=O)CN1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 107347591 KUHZQQVYVCPOLY-NWZZKEMCSA-N 454.036 3.024 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)C(C)C)c1 108914253 DHDUDGLZWACJAD-PTRTWWQBSA-N 477.671 3.412 0 40 JGAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)ccc2Cl)C1 139085874 BFOWYDHSHJYHMI-ZYHUDNBSSA-N 450.326 3.378 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1 216339335 SOOZZVNPYAEGRL-UHFFFAOYSA-N 455.580 3.302 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222530750 FYUWTRJPKWSIDM-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB Fc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223151992 YRWGGKZPYOYYHU-PKTZIBPZSA-N 451.571 3.316 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1nnc(SCc3ccccc3)s1)CN2S(C)(=O)=O 223182009 KVMGUVKKHRHBAZ-QGZVFWFLSA-N 476.605 3.305 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(C(F)(F)F)c3)c2)CC1 223281961 KUUKWPHQUVILOU-UHFFFAOYSA-N 475.920 3.225 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(C(C)(C)C)cc3)c2)CC1 223650950 UWEUABIVDWLNAS-UHFFFAOYSA-N 494.057 3.382 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224128872 JFNSDYDOKOBVSY-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB CC(C)(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224314122 NYAQSDXILMDUAX-UHFFFAOYSA-N 460.596 3.343 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224365955 IMMJRNJUSGFJGV-NRFANRHFSA-N 477.602 3.152 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225432264 WTUSHNMXWMQBIE-NHCUHLMSSA-N 473.639 3.136 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1Cl 225783588 YDIWCXUYQYAYOQ-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)c3ccccn3)[C@H]4C2=O)c(C)c1 245227659 RQHOGDPJEYEWKI-OXMGQDPHSA-N 489.572 3.184 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](CCSC)(C(=O)OC)N[C@H]3c2ccccc2F)cc1 245230244 NZMSDFCXJRXTFS-PDFGSZSQSA-N 486.565 3.339 0 40 JGAB O=C1C[C@H](C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)CN1c1n[nH]c2ccccc12 257198614 DIRYPNHUZPHVLT-OZFHZQBSSA-N 459.594 3.337 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)[C@@H]3C[C@@H]21 257225495 FGMNNDBPSMKCHT-PBNJOUANSA-N 452.507 3.421 0 40 JGAB NC(=O)C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC[C@@H]1Oc1ccc(F)cc1 257228693 FUWJUIXQEWABEJ-UGSOOPFHSA-N 476.448 3.058 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260754618 QRUUJELAKDIUDJ-GOSISDBHSA-N 477.602 3.096 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408643672 BHKGWRMEOZZUEN-UHFFFAOYSA-N 473.334 3.298 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1 408668190 VBBBDLKAIPZRRD-SFHVURJKSA-N 498.532 3.196 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1 409165699 ATWKKFITSITNOH-UHFFFAOYSA-N 453.568 3.205 0 40 JGAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCn2c(CO)nc3ccccc32)c2ccccc21 575444501 LXWIKOPMUKPZKN-OAQYLSRUSA-N 491.592 3.273 0 40 JGAB COCc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643572389 BBNGBHBYXHDGHE-UHFFFAOYSA-N 474.557 3.493 0 40 JGAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)Cn1nnc3ccccc31)CC2 2037818740 XHLJOWXWIZTIAP-UHFFFAOYSA-N 459.550 3.199 0 40 JGAB Cc1ccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)cc1 2037905395 ZEWKHOSUZZAIFL-AREMUKBSSA-N 486.012 3.103 0 40 JGAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 959865 KLXXLTACYVVJEQ-LJQANCHMSA-N 451.910 3.312 0 40 JGAB Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3cc2c1C 2111216 CGJKRMGTEDSMLD-LJQANCHMSA-N 470.522 3.129 0 40 JGAB biogenic CNC(=O)c1cc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)ccc1OC 2259946 KRIPBYYBCSSTQN-UHFFFAOYSA-N 456.502 3.461 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1Cc1ccc2c(c1)OCO2 2637851 VLXLXNWLYXXPMR-UHFFFAOYSA-N 498.557 3.172 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl 3435139 PBVNBFSPKWLAKP-UHFFFAOYSA-N 454.914 3.396 0 40 JGAB CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 4556808 KBDSLGBFQAGHBE-IIISRNFGSA-N 470.518 3.137 0 40 JGAB biogenic,in-man COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 5957522 WPOWABXCIDJCMF-YADHBBJMSA-N 498.576 3.304 0 40 JGAB COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1 6088861 VEKDIBZDHKIHHM-KPKJPENVSA-N 489.604 3.182 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 8936501 WTIMCOSDSQAUNV-HNNXBMFYSA-N 458.588 3.278 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nnc1N1CCOCC1 9206225 CBHDIVQBQOIPQB-SFHVURJKSA-N 495.605 3.153 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1 9255095 RYUQMLVDYCJUOJ-UHFFFAOYSA-N 482.591 3.105 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 9255351 OFTBXMVDYLXZLP-LMKMVOKYSA-N 451.523 3.226 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C1=O 9368863 TVYYXWGIWMMDBU-DEOSSOPVSA-N 476.562 3.125 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 9428144 XXAKFLFBWNLHTJ-UHFFFAOYSA-N 455.580 3.148 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(C3CCCC3)nc2n(C)c1=O 9517443 PWDXYSMQNZQKLV-UHFFFAOYSA-N 493.511 3.434 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C[C@H](C)O1 9545700 SGCLZFGFLWPTRR-KBPBESRZSA-N 453.358 3.499 0 40 JGAB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9645452 ZEPRNFUOYNKMTA-UHFFFAOYSA-N 465.503 3.362 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 9664871 UXONAZHKQQZUFS-UHFFFAOYSA-N 468.531 3.194 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 9690810 TYRICHFVSUMWFV-UHFFFAOYSA-N 452.598 3.256 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9714707 IALLOBCCXXVQQS-UHFFFAOYSA-N 489.557 3.208 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747312 QASDMSVHKHCHPX-FQEVSTJZSA-N 478.014 3.014 0 40 JGAB Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 9860678 SAMLBJKVLZFXED-GOTSBHOMSA-N 498.674 3.070 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccccc43)CC2)cc1OC 9956455 ZEICAJLDGUOYNR-IBGZPJMESA-N 476.620 3.458 0 40 JGAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 10042901 KLJAPOZVRMHNBG-UHFFFAOYSA-N 495.580 3.104 0 40 JGAB CCOc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3OC)CC2)cc(OCC)c1OCC 10557190 SHBIDKMXUBXTCF-UHFFFAOYSA-N 486.565 3.397 0 40 JGAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 12253788 SVULMFGDKUBATL-FQEVSTJZSA-N 461.609 3.025 0 40 JGAB COc1cc(Br)c([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1OC 12549554 PQRRIDJOBCVPJR-SFHVURJKSA-N 474.315 3.074 0 40 JGAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12920357 SGFQTCLCKZODSD-UHFFFAOYSA-N 497.802 3.258 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 13022447 NARYHZHRZRJGAE-AWEZNQCLSA-N 464.385 3.426 0 40 JGAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccco2)cc1 13508452 WAVMJWKSVCYLIX-DEOSSOPVSA-N 461.522 3.124 0 40 JGAB CCCn1nnnc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1OC 19180674 YMWZCHOOUYUWIM-HYBUGGRVSA-N 479.537 3.328 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(Cc5ccncc5)CC4)c(=O)c23)cc1 21445784 CSGNXFVNWNYIJE-UHFFFAOYSA-N 459.575 3.173 0 40 JGAB Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC4(CC3)OCCO4)c(O)n2n1 22626565 LTFGWXALSIWGBL-OAHLLOKOSA-N 465.373 3.496 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 23242957 VQBUYDBTMQJHRD-WNCULLNHSA-N 474.557 3.078 0 40 JGAB C[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1 25401837 XSGYVMKDCIHWKC-FZKQIMNGSA-N 457.332 3.007 0 40 JGAB CSc1ccc(S(=O)(=O)NCCSC2CCCCC2)cc1C(=O)N1CCOCC1 26117445 QGDMMQIUTUNNDL-UHFFFAOYSA-N 458.671 3.225 0 40 JGAB CCCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 26896329 KMFACMVSWIRKII-GAASDFDMSA-N 465.531 3.399 0 40 JGAB COc1ccc([C@@H](CNC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)N2CCCCC2)cc1 27667445 LBNBBSTWNSHEJS-YLJYHZDGSA-N 460.600 3.395 0 40 JGAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CN1CCC(C(=O)NC)CC1 29164501 RKBMGBQOLJIMCP-UHFFFAOYSA-N 482.581 3.133 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4ccccc4)CC3)c2)cc1F 31589800 AUWBLGSHBLJEON-UHFFFAOYSA-N 496.608 3.487 0 40 JGAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)S(=O)(=O)Cc1cc2c(cc1Br)OCCO2 32929795 AYLLYPMUQPBEDX-UKRRQHHQSA-N 460.390 3.315 0 40 JGAB COc1cc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(Cl)c1OC(C)C 32983264 WNANMOVBYLFAAD-OAQYLSRUSA-N 474.941 3.260 0 40 JGAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)NCc4ccco4)nc23)c1 33022320 JZLVNMAEBBYAAJ-UHFFFAOYSA-N 461.503 3.113 0 40 JGAB O=C(NCc1ccccc1Cn1cncn1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 33105938 HOHHUBHHJIMSST-UHFFFAOYSA-N 482.382 3.258 0 40 JGAB O=[S@@]1c2ccccc2N(CCCN2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21 33753847 UFPPOFUTIWYLNR-HKBQPEDESA-N 453.530 3.324 0 40 JGAB in-vitro Cc1ccnc(-n2c(SCc3csc(CC(=O)N(C)C)n3)nc3ccccc3c2=O)c1 34870901 ANFNEGUTROMQAW-UHFFFAOYSA-N 451.577 3.469 0 40 JGAB CCCn1cnc2nc(COc3ccccc3NC(=O)COc3ccc(F)cc3)cc(=O)n21 41077131 VNDAAIYYLJUXEN-UHFFFAOYSA-N 451.458 3.037 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44899704 MGTUZLKGTUTWCL-KRWDZBQOSA-N 481.014 3.474 0 40 JGAB COc1ccc(N2C(=O)CN(CCc3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 55408670 WHBHRIBODHCACK-RBUKOAKNSA-N 469.390 3.059 0 40 JGAB Cc1cc(Oc2ncccn2)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1 58108889 PDBYJWBCZWMPJT-QGZVFWFLSA-N 471.539 3.222 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 58158753 MDXCPFPYDGVVAB-GOSISDBHSA-N 465.575 3.376 0 40 JGAB CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 58341626 MXPGCCZBWGDFTO-SFHVURJKSA-N 463.003 3.326 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1 59294495 XITOAIXFRMVMKP-BJMVGYQFSA-N 472.998 3.405 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986379 ZGXOJMIYWLTZJV-HSZRJFAPSA-N 496.541 3.385 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O 89914300 QDYHQWMYHDEUIV-VWLOTQADSA-N 457.490 3.044 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc4cc5c(cc4nc3N3[C@H]4CC(C)(C)C[C@](C)(C4)[C@@H]32)OCO5)C1=O 102819589 SGCBAMJSWCCIHN-ORPQDFNRSA-N 490.560 3.330 0 40 JGAB C[C@@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222723375 WUTGFCMHXRVCIJ-CYBMUJFWSA-N 458.458 3.120 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223217180 UNTNSQSDPREVLI-OAQYLSRUSA-N 499.633 3.252 0 40 JGAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2c1 224379319 NNKQYKABQCPWSX-UHFFFAOYSA-N 474.604 3.372 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224610253 KGUUAXGBJKEVAE-JOCHJYFZSA-N 473.639 3.055 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224655515 YZJFDGQPBZBLSU-IBGZPJMESA-N 477.602 3.315 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224814369 HYSORSZWWWBRRR-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)s1)c1ccccc1 225130812 DFYGPIFBHNRGFW-UHFFFAOYSA-N 483.531 3.114 0 40 JGAB CN(CC(=O)N1CCS/C1=C/c1nc(-c2ccccc2F)no1)S(=O)(=O)c1ccc(F)cc1 225241336 XXZFVCCLBYFHPO-UDWIEESQSA-N 492.529 3.209 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225471439 IXAPIWZTWCMBNU-HXUWFJFHSA-N 459.612 3.175 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3csc(C)n3)c2)c1 226056937 CKFVLAYMAZKCEU-UHFFFAOYSA-N 461.565 3.395 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408577929 JLOKYYBJNSMANA-NZQKXSOJSA-N 479.577 3.223 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)cc1OCC(=O)OC 409125400 FFFJMZBAGPSRQA-OVCLIPMQSA-N 474.329 3.082 0 40 JGAB Cc1cc(OCC2(O)CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc(C)c1Cl 585272220 HCTDGUYQIKNBHH-UHFFFAOYSA-N 460.958 3.208 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCn1ccnc1C 585273631 STXICDSYDJDTAU-AREMUKBSSA-N 485.556 3.061 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1cccc(O)c1 590108388 UIPKVECEMMFFIT-OCCSQVGLSA-N 473.414 3.494 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(C)n(CC)n3)CCO2)C1=O 643556340 JLOBGWJTWFIKLW-SANMLTNESA-N 468.598 3.077 0 40 JGAB Cc1nc(-c2cccnc2)nc(O)c1CCC(=O)N[C@](C)(CNC(=O)OC(C)(C)C)C1CC1 1542959346 KIOFLLUKWWAWKD-XMMPIXPASA-N 455.559 3.295 0 40 JGAB Cc1cc(F)cc(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c1 1549167468 PAPCEYNEUVRCJL-RUZDIDTESA-N 478.612 3.111 0 40 JGAB C[C@]1(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)CC=CCC1 2055746237 DKOHJADHUCUXTK-PUUVEUEGSA-N 459.594 3.402 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 927254 NDESFZDMIGQSCJ-UHFFFAOYSA-N 478.528 3.036 0 40 JGAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)n1 1372744 JQELDCYCWZOSQS-UHFFFAOYSA-N 478.534 3.097 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C)cc1 2633882 ZXBDWQCOHURARQ-UHFFFAOYSA-N 477.587 3.383 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3345634 SIAAVXKQQGRBLW-GOSISDBHSA-N 461.540 3.184 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccccc3C(N)=O)cs2)c1 8850297 NODWGZQKMZIMMG-UHFFFAOYSA-N 483.575 3.112 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)CC2)c1C 8879631 RVYLNIXNPSHMAA-UHFFFAOYSA-N 496.633 3.216 0 40 JGAB COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cccc(F)c12 8900024 AAMATHZKIPGVED-UHFFFAOYSA-N 466.531 3.473 0 40 JGAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc2C1 9263438 UVYUGZIMXDKOIL-UHFFFAOYSA-N 455.971 3.076 0 40 JGAB CCCCn1c(=O)n([C@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(=O)c2c1ncn2Cc1ccco1 9338291 WDMXESSHONKFIQ-QGZVFWFLSA-N 475.549 3.490 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)ccc1OC 9443209 FSNLQBBVHXQBOP-IAGOWNOFSA-N 474.579 3.249 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCc2ccc3c(c2)OCO3)c1OC 9465484 JJGPIZULYHGAHA-UHFFFAOYSA-N 488.493 3.302 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)C12CC3CC(CC(C3)C1)C2 9509211 OPDDTSXEIJETDI-ZZXKWVIFSA-N 473.591 3.049 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 9509740 PXBMEWDFHYLBMC-NRFANRHFSA-N 467.547 3.044 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9712371 NKAWFHIKOYPLJV-XDHOZWIPSA-N 455.580 3.174 0 40 JGAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCC2 9745721 JQEVIZFGFKTKRL-UHFFFAOYSA-N 454.518 3.433 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 9821450 ZPQVHQHBSLIUOK-NRFANRHFSA-N 484.647 3.275 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(NCc2ccccc2)s1 9987460 WGOTVJMSBFBGBG-UHFFFAOYSA-N 493.636 3.140 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 11442150 AVXKKEBNLKLHAO-MRXNPFEDSA-N 473.551 3.004 0 40 JGAB O=C(CCC(=O)c1cccs1)NCCC(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1 11464302 DHTZSBIWCSSWRP-UHFFFAOYSA-N 455.458 3.148 0 40 JGAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 11866984 BJTGSPSHGBXHGF-CCLHPLFOSA-N 484.593 3.093 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)n1-c1ccccc1 12559614 ILGHBIIVVDIAAV-UHFFFAOYSA-N 478.546 3.019 0 40 JGAB CC[C@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 12565435 QDPPAIQVCIZOEC-IUKKYPGJSA-N 493.560 3.104 0 40 JGAB CSc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)c4cccnc4)C[C@H]2C(=O)N3)cc1 12604303 GCHHECDXLHHISW-AVRDEDQJSA-N 458.543 3.436 0 40 JGAB biogenic,in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 12745878 WORJIUUOCNHCBC-SFTDATJTSA-N 494.617 3.024 0 40 JGAB O=C(CSc1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12752915 CAGMZJKVGRSLNP-CXUHLZMHSA-N 474.604 3.085 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1 12757185 SAJWWZUQBIPNMC-WBVHZDCISA-N 499.593 3.259 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12793266 RQPYROADFNPJNN-QFIPXVFZSA-N 456.543 3.098 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 12881977 PIYZDNUIOVKBJA-UHFFFAOYSA-N 462.515 3.145 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1OC 13141969 NFBIUPFWUUYFCE-CALCHBBNSA-N 490.578 3.166 0 40 JGAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccccc2)cc1 13508718 XFRGHULCJIMWOU-SANMLTNESA-N 487.560 3.367 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl 13567127 ZEZGOGVHWSUQKO-INIZCTEOSA-N 480.970 3.185 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)CC1 13646310 KFBVKFIZXBUUOX-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956374 DRRXOVJOKFIWPO-UHFFFAOYSA-N 477.591 3.115 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14201396 SGTYSVPLVNPRLV-NIYFSFCBSA-N 491.617 3.450 0 40 JGAB COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)cc1 15905390 OGBTXWYUPRCYQA-RJAIKBOPSA-N 494.544 3.203 0 40 JGAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15996717 TUQLARBEMWMAES-AFXVXQJMSA-N 454.438 3.407 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCCCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992825 KNKIFBQDSJACSP-SFHVURJKSA-N 468.579 3.401 0 40 JGAB Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1-c1nc(-c2ccc3c(c2)OCO3)no1 17011495 ADVWHOVNJBUZCK-UHFFFAOYSA-N 488.456 3.278 0 40 JGAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CCCCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O 19367149 BEIAENSLZTZUMP-IBVKSMDESA-N 455.599 3.124 0 40 JGAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)CN3CCOCC3)cc12 19908796 TUUSPLOGZLFWTK-OAQYLSRUSA-N 452.551 3.247 0 40 JGAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)c2)no1 20024856 FKRVUBZULWHGBC-MRXNPFEDSA-N 469.519 3.309 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 22529175 KCECRQJGXSXOBB-LJQANCHMSA-N 466.943 3.463 0 40 JGAB COc1ccc(OCCN2CCN(CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 22790508 YSDNYOAIUPIZDW-NDEPHWFRSA-N 488.588 3.270 0 40 JGAB O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 22803353 DIUNLFQCOQKINJ-UHFFFAOYSA-N 475.380 3.209 0 40 JGAB COc1ccc(Br)c(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 23589725 BKAIXZFZJSTXFG-UHFFFAOYSA-N 451.292 3.102 0 40 JGAB O=C(CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@H]2C1=O)Nc1ccc(Cl)cc1 32598015 SBGLIQTXHWBQOE-DHDBBFPXSA-N 487.990 3.227 0 40 JGAB CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)C1 32764450 CADQCTPYCAWTNU-IBGZPJMESA-N 459.568 3.314 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32955213 NDAZQSVNXYLEMD-SFHVURJKSA-N 467.547 3.249 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 35079875 YHHFRGPQNIIVSG-UHFFFAOYSA-N 473.986 3.489 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCCO3)n1C)c1ccc2c(c1)OCCCO2 35511662 TTWFKTAENMLGOQ-OAHLLOKOSA-N 482.562 3.384 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCC2 44928774 HQJIMJYOEOGWID-UHFFFAOYSA-N 456.973 3.472 0 40 JGAB COc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607770 BMATVTVTGMNRQP-JOCHJYFZSA-N 478.528 3.044 0 40 JGAB COc1cccc(CC(=O)N2CCC(n3nc(-c4ccc(OC)c(F)c4)ccc3=O)CC2)c1 57731390 TWWCLTXSPDJSJZ-UHFFFAOYSA-N 451.498 3.473 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]34)CC2)cc1 61997547 KSGJBVQUBIUZTG-WPULBCGOSA-N 452.595 3.296 0 40 JGAB O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCC[C@@H](CN2CCCCC2)C1 62579902 VJRUCOZQWVANKB-INIZCTEOSA-N 484.460 3.228 0 40 JGAB COc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)c(OC)c1 67261088 AEYXPQTWJBUMTJ-UHFFFAOYSA-N 450.470 3.026 0 40 JGAB C[C@@H](C(=O)N1CCN(C[C@@H](C)OC(=O)[C@@H](C)n2cnc3ccccc32)CC1)n1cnc2ccccc21 69924239 BUXWLKOGUWFXNN-QHAWAJNXSA-N 488.592 3.284 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C 70036563 GRBLBTGWDUBQQB-IBGZPJMESA-N 479.599 3.365 0 40 JGAB CC[C@]1(C)Cc2ccccc2-c2[nH]c3nnc(SCC(=O)Nc4nccs4)n3c(=O)c21 101152912 ZGVJTCPBZUBBPY-OAQYLSRUSA-N 452.565 3.496 0 40 JGAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N(C)[C@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1C 102302579 HQCADYIOXKZNAF-ANYKCEHJSA-N 473.635 3.330 0 40 JGAB COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 102713509 WASNZCDMELQKKI-XPWALMASSA-N 474.469 3.239 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c1 103273523 ZOWHHZHBWFMLPQ-NHCUHLMSSA-N 481.574 3.384 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222595048 GGOKLZYQEMBYMK-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223050089 GHCSJUOVNDCBPH-JOCHJYFZSA-N 473.639 3.438 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223053999 ODHQKGZIIAGJLA-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)n1-c1cccnc1 223177093 WIBFCIIJFIBUNE-ZEQRLZLVSA-N 462.623 3.271 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223610630 FTHUTMNCRRPDRN-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)OCCO2 223723522 TWAQXLUVFPOVQC-UHFFFAOYSA-N 494.982 3.425 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224121002 YWKBWYKSEAERSE-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224887884 OHYIZVBENUERJZ-HSZRJFAPSA-N 489.638 3.041 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225492108 NDRMEFMUPRJFED-UHFFFAOYSA-N 473.570 3.491 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1ccc(Cl)cc1 225773927 OJUGCSALUDAPRM-UHFFFAOYSA-N 481.014 3.051 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCc2cc(Br)ccc21 226065733 SVIPORYTENZGOO-UHFFFAOYSA-N 473.776 3.321 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)c1 226406022 WIJDFVZEQWLGBO-URVJGBCTSA-N 498.535 3.211 0 40 JGAB O=C([C@H]1Cc2ccccc2CO1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 240122414 VYXZMMUIGNMNCP-JOCHJYFZSA-N 474.527 3.355 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408662040 WWLCOUTWRMTZRZ-AWEZNQCLSA-N 461.312 3.383 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662192 NHBJYDAAYXLYJH-CQHWMIAWSA-N 474.557 3.428 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1 408663607 QBZFWWQPBAOWDZ-PTRHGPIFSA-N 490.512 3.194 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 409060936 XDXYIWZRNGFUDR-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1OC 409061842 IXZGFUZAIVMICT-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OC 585271747 JOOGMJCEGPAKLU-MUUNZHRXSA-N 495.620 3.484 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585285297 DJCKZALUVLTKES-VCTRFXNDSA-N 484.612 3.497 0 40 JGAB Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4c(C)ccc(C)c4C)C3)CC2)cc1 585287892 UQLKEZBSYDQETQ-LSYYVWMOSA-N 468.638 3.128 0 40 JGAB O=C1NCCOCCCCC2(CCN(C(=O)CCCn3ccnc3)CC2)COc2ccccc21 643564012 VEELOFIQMNZIGQ-UHFFFAOYSA-N 468.598 3.281 0 40 JGAB COC1(C)CCN(C(=O)[C@@H]2C[C@@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)CC1 2056226695 XWIGQHQZCUNIIB-UGKGYDQZSA-N 456.505 3.093 0 40 JGAB CNC(=O)C[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1CCc1ccc(OC)c(OC)c1 709922 LNXGKALDWZXWAL-QGZVFWFLSA-N 495.523 3.404 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)cc1 931278 BFAXZYANUCZKHH-UHFFFAOYSA-N 499.618 3.200 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1784959 MQWVANDXRDVUJD-ZDUSSCGKSA-N 454.552 3.429 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c1 2087812 ITMDAXYBFCFLQQ-UHFFFAOYSA-N 457.533 3.484 0 40 JGAB N[C@@H](CCCNc1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(Cl)c2)n1)C(=O)O 2389204 WQRROZHZJANERX-SFHVURJKSA-N 464.917 3.044 0 40 JGAB COc1ccc(CN2C(=O)[C@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)N=C2O)cc1 2410083 CLKMEHKBKHWYML-OAQYLSRUSA-N 465.428 3.427 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2ccccc2)CC1 2620309 RYWJGQUGJNMVLB-UHFFFAOYSA-N 461.587 3.396 0 40 JGAB C[C@@H]1CN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@@H](C)O1 2634063 DOFZVWBAVSHOSM-HZPDHXFCSA-N 452.536 3.391 0 40 JGAB C[C@H]1CCc2c(sc3ncnc(OCC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)c23)C1 2643202 BNPIHVNYZCOBAN-ZDUSSCGKSA-N 460.581 3.084 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(-c2ccccc2)nc1-c1cccs1 3459009 XEORDROIDBYUHA-UHFFFAOYSA-N 490.541 3.335 0 40 JGAB CC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5732564 ATJSIKOSXMUARL-DJCPXJLLSA-N 490.530 3.015 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3cccs3)n(C)n2)cc1 8635379 JRZCUZSBODSWRK-NSHGMRRFSA-N 472.636 3.314 0 40 JGAB biogenic,in-vitro O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ccc(O)cc2)CC1 8900291 UNGLXMSBGXUYDV-QFIPXVFZSA-N 497.596 3.410 0 40 JGAB CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)CC1 8952620 PLUMJRUUQXWUKH-NYMACZPPSA-N 492.664 3.203 0 40 JGAB biogenic O=C(CSc1nnc(-c2ccc(F)cc2)o1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9223806 LKJYVIVVBZIJIZ-QGZVFWFLSA-N 495.536 3.412 0 40 JGAB O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)NC[C@@H]1COc2ccccc2O1 9253127 CWUQFHWARBNPEN-QGZVFWFLSA-N 452.488 3.113 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2Cc2ccco2)cc1 9283195 HKMQAHJSOXAWHG-UHFFFAOYSA-N 463.519 3.425 0 40 JGAB Cc1cc(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1C[C@@H]1CCCO1 9283477 VWVNCHKSCJPMEB-MOVGKWKRSA-N 456.583 3.342 0 40 JGAB COc1ccc2nc(NC(=O)CSc3nnc(CNC(=O)c4ccccc4F)n3C)sc2c1 9302343 FZTUBJXAHDAWLX-UHFFFAOYSA-N 486.554 3.233 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1 9427981 QDDFDXZLOZWCEK-QRWLVFNGSA-N 484.534 3.398 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1OC 9599957 WICITFHVVGZONI-UHFFFAOYSA-N 476.555 3.398 0 40 JGAB COc1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1S(=O)(=O)NC1CCCC1 9647792 DKIBQBJSASQOTD-UHFFFAOYSA-N 457.556 3.494 0 40 JGAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O 9671299 OPKXFONMXHWOGA-UHFFFAOYSA-N 491.525 3.484 0 40 JGAB NC(=O)c1nc(-c2ccc(OCc3ccccc3)cc2)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2 9739499 XKQVAZUQSMONIT-UHFFFAOYSA-N 481.468 3.182 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(Br)c2)n2nnnc2N1 10231973 NTDLXVZFRZDVII-INIZCTEOSA-N 474.702 3.414 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2OC(F)F)NC(=O)N[C@H]1c1cccs1 10532890 DQHOSCWMFMGEEL-INIZCTEOSA-N 452.435 3.378 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1Cl 11719986 VWBQFGHAWJBIKO-CYBMUJFWSA-N 458.005 3.180 0 40 JGAB O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 11964522 MNYRDSFIALYRDL-UHFFFAOYSA-N 472.592 3.170 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)CCCc2ccccc2)c2cccnc2)cc1 12027667 BDGKVRPKPRDXTM-HSZRJFAPSA-N 474.604 3.157 0 40 JGAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 12361796 OKDIMFDVEZYCEV-JOCHJYFZSA-N 458.536 3.316 0 40 JGAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)OCc2nc(N)nc(N(C)C)n2)c1 12478586 DHVZGQOEKKKWER-UHFFFAOYSA-N 459.510 3.047 0 40 JGAB CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 12497174 ZHZSLMADHRXPPU-IMBSWCNGSA-N 486.524 3.093 0 40 JGAB CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21 12538421 LERMDJKLMLIQQB-OLZOCXBDSA-N 450.561 3.201 0 40 JGAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccnn3C(C)C)nnc2N2CCOCC2)cc1 12636662 SDLXPLVDHRAUJV-QGZVFWFLSA-N 455.588 3.309 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)CC2)c(C)c1 12774805 XFGHUIFHXJHVHA-QHCPKHFHSA-N 484.597 3.483 0 40 JGAB CC(C)n1ncc2c(C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)cc3)cc(C3CC3)nc21 12792171 MUKIDCAAEZCNMV-UHFFFAOYSA-N 484.578 3.021 0 40 JGAB CN(CC(=O)Oc1ccc(Br)cc1Cl)S(=O)(=O)c1ccc2c(c1)OCCCO2 12857420 AWPJEOXYPZIOAS-UHFFFAOYSA-N 490.759 3.490 0 40 JGAB COCCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12948678 CFFQHIWXFXGEFY-UHFFFAOYSA-N 493.951 3.052 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1 13062929 LCERTWFAJCPSOG-UHFFFAOYSA-N 469.357 3.308 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@H](NC(C)=O)c3ccccc3)C2=O)cc1 13683727 QAHYCBVCOIJIRD-LQOIVRHRSA-N 467.547 3.115 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1 13847379 WBFYRXSLNMVZIY-UHFFFAOYSA-N 455.536 3.395 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1 14675785 IXZRMESUPQGQPR-UHFFFAOYSA-N 474.989 3.142 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc1 16039300 JHWNSNUIQFTEBG-LEWJYISDSA-N 485.650 3.038 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCc2c(C)[nH]n(-c3ccc(F)cc3)c2=O)c1C 16261245 MNQFKRZBLJOXHM-UHFFFAOYSA-N 474.558 3.052 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2OC)C(C)C)c1 16757201 BBQBAPGZQLEOKJ-AOMKIAJQSA-N 472.538 3.346 0 40 JGAB CCCn1c(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n[nH]c1=O 18523989 PDHXPXPRBZFDEV-UHFFFAOYSA-N 466.611 3.034 0 40 JGAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 19897779 AXGQFUBFHBOERR-QHCPKHFHSA-N 482.508 3.217 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 20019221 MNUXPRNHHXASSU-GOSISDBHSA-N 484.574 3.439 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 20045659 IYAVYELRMOQEAR-UHFFFAOYSA-N 490.947 3.199 0 40 JGAB O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1 20057835 NJKRCULFNFJUEQ-RUZDIDTESA-N 453.542 3.238 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 20237506 KUYYBLIAOBDJRY-UHFFFAOYSA-N 457.017 3.473 0 40 JGAB O=C(COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 21182407 IWAQLSIKNFNQRG-UHFFFAOYSA-N 482.581 3.268 0 40 JGAB Cn1ccnc1[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(Cl)cc1 21601047 BCTDYIYIWHSIRA-QFBILLFUSA-N 479.027 3.442 0 40 JGAB NC(=O)CCc1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1Cc1ccco1 22408007 GUIIAWWRDGOXFI-UHFFFAOYSA-N 453.446 3.087 0 40 JGAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22803693 OJUOEOXRABVDMY-OAQYLSRUSA-N 450.627 3.203 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1 22846675 KMASRXMWJGZLLF-DBXWQHBBSA-N 450.601 3.022 0 40 JGAB CCOc1ccc(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1OCC 23330593 KVDPEZGLROXAJR-KRWDZBQOSA-N 487.578 3.090 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)CC2)cc1F 23737907 PVUMIICIVAZGPK-UHFFFAOYSA-N 489.613 3.357 0 40 JGAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 24750366 PGTGTXWLLPMDJO-UHFFFAOYSA-N 459.550 3.235 0 40 JGAB COc1cc(OC)c2[nH]c(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cc2c1 25050024 DRDIJTZGSFSTFR-UHFFFAOYSA-N 497.495 3.351 0 40 JGAB CCCCn1c(=O)n(C[C@@H](O)COc2cc(C)ccc2C)c(=O)c2c1ncn2C1CCCC1 25059001 MCYNRLQOIIWGEF-HXUWFJFHSA-N 454.571 3.332 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)N3CCC(C(=O)N4CCc5ccccc5C4)CC3)c(C)n2n1 31187647 PZEZVVYQQIUZMY-UHFFFAOYSA-N 459.594 3.411 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640315 BVHFBMFIZPVABG-NHCUHLMSSA-N 471.604 3.220 0 40 JGAB CCOC(=O)C1=C(CN2CCC(c3nc4ccccc4o3)CC2)NC(=O)N[C@H]1c1ccco1 32759325 QIHIAEGMFHBYHO-NRFANRHFSA-N 450.495 3.472 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 33534396 IYXYGHFXPIQVHA-ZDUSSCGKSA-N 487.969 3.477 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 34931888 AAFYTEKHSHCDCQ-HXUWFJFHSA-N 481.593 3.426 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N(Cc1ccco1)C1=CCCCC1 35362775 RNQCQZKUAORKPY-UHFFFAOYSA-N 461.559 3.212 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)CCCN3C(=O)[C@H]4Cc5ccccc5CN4C3=O)c2c1 36569263 XXMXYOBBCMXQOS-HSZRJFAPSA-N 460.534 3.005 0 40 JGAB biogenic COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCOc2ccccc2F)c2ccccc12 39556731 SOYWVTBCIDEXAX-MOSHPQCFSA-N 467.522 3.432 0 40 JGAB CN(Cc1cccc(Cl)c1Cl)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 40159462 DZEPRSGLPHWXFN-UHFFFAOYSA-N 463.408 3.277 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)NCc1ccccc1Cl 51357783 MZBODPRFCFDDOO-UHFFFAOYSA-N 451.885 3.320 0 40 JGAB Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1 56952864 HHVZLMKHACRFRY-UHFFFAOYSA-N 494.599 3.255 0 40 JGAB O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 57775311 CERIHLWJXACWBI-HXUWFJFHSA-N 450.520 3.375 0 40 JGAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)[C@@H]3CCCN(Cc4nc(-c5cccnc5)no4)C3)nc21 62022910 OZLMCSYAMRXPAJ-HZPDHXFCSA-N 482.566 3.032 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 67262921 NLRIRYRKKZOTIV-UHFFFAOYSA-N 462.897 3.174 0 40 JGAB CCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 95116594 UYQIRTKXJBTSMN-SFHVURJKSA-N 461.540 3.172 0 40 JGAB CCOc1ccc(C(=O)N2CC[C@@]3(C2)c2ccccc2S(=O)(=O)N3Cc2cccnc2)cc1 96035958 OKBYJJYQHKZSGB-RUZDIDTESA-N 463.559 3.426 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97985876 MUAHVGLFVJWJBQ-IAERKFLBSA-N 469.538 3.433 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 223090193 WCYZGNVNVRTMQA-UHFFFAOYSA-N 476.551 3.128 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 223570729 ZDLZNPKGDHDTAT-UHFFFAOYSA-N 450.988 3.279 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 223827478 CYWKNLOWKCNBJH-AWEZNQCLSA-N 484.309 3.363 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224067291 NHTMABJLWWGBKE-GOSISDBHSA-N 480.030 3.010 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 225187111 CAJVLLGKBCHGHP-LJQANCHMSA-N 483.565 3.184 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225283570 TVNDUDNDBZEDLW-UONOGXRCSA-N 453.511 3.286 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225395911 ZZGCZCPJXHYPNP-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NS(C)(=O)=O)c1 225493113 OAKJOQWVWJLPHO-RTWAWAEBSA-N 471.608 3.460 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655463 CBRUHNWATGLJHH-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB C[C@H](NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1)c1ccccc1 225960077 QIFXEEQASARRKV-HNNXBMFYSA-N 453.597 3.302 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 248250942 IXVMHGVQKLDRKH-NXMVKLJESA-N 480.686 3.390 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCC3(CC2)C[C@H](Oc2ccc(Cl)cc2)CO3)CC1 257235852 GZVFSGJXHTUQHM-FQEVSTJZSA-N 464.990 3.144 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)cc1Cl 408584279 NTMOWNDIWYEMIB-OAHLLOKOSA-N 465.959 3.346 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408652365 CJLIIPSNURCZIX-LEABRGHYSA-N 480.520 3.369 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408671423 YBQLDKPLVNYGKJ-PCNTZYQVSA-N 462.502 3.416 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)c1 408688700 WXJLNSGNOSTERK-IBGZPJMESA-N 476.533 3.498 0 40 JGAB O[C@]1(COc2cccc(F)c2)COCCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C1 585280334 MRQYTDYRAXNVOJ-DEOSSOPVSA-N 475.948 3.397 0 40 JGAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3ccccc3OC)CC[C@H]2CC1=O 1534609680 BIRKCRLXUCCAHQ-HWBMXIPRSA-N 476.658 3.196 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1ccc2c(c1)OCCO2 1596024068 VEHBITCMASPCGD-UHFFFAOYSA-N 454.914 3.375 0 40 JGAB C[C@H](C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2)N1C(=O)c2ccccc2C1=O 1466544 NKTBUQPOSDQGGJ-CQSZACIVSA-N 474.542 3.185 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N[C@@H]1CCCc2ccccc21 2663741 QQMPGVIEJGJVDM-LJQANCHMSA-N 487.603 3.135 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1 3244386 WQVHBZRFHBQKEB-UHFFFAOYSA-N 495.604 3.153 0 40 JGAB Cc1c(NC(=S)NNC(=S)Nc2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C 3308546 OPSKQJXCYVICSL-UHFFFAOYSA-N 478.550 3.274 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 3370248 LKDKULHTSHCGFF-LJQANCHMSA-N 492.573 3.340 0 40 JGAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 3414019 DGFLJFAXLWMKQO-UHFFFAOYSA-N 456.486 3.180 0 40 JGAB COCCNC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 3449432 QFLPWWWVRWFLMN-UHFFFAOYSA-N 472.925 3.149 0 40 JGAB CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 6544866 MAMIGLHSSPNZDL-YGJMBROUSA-N 498.535 3.127 0 40 JGAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccccc1 8614178 SUMBJVURUWNRMP-UHFFFAOYSA-N 453.459 3.146 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 8921619 JWFLOTZRFSXXDL-UHFFFAOYSA-N 477.583 3.016 0 40 JGAB COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995241 SNHVQTKVGOJETN-UHFFFAOYSA-N 474.561 3.463 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 9057865 CSFQKEXNVRJLHV-UHFFFAOYSA-N 496.607 3.222 0 40 JGAB COc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9208510 OAIJGFJCVMIWOJ-UHFFFAOYSA-N 468.457 3.422 0 40 JGAB Cc1nn(C)c2c1[C@@H](c1cc(Cl)c3c(c1)OCCO3)[C@H](NC(=O)c1ccccc1)C(=O)N2 9252565 SXOWYNQGYSIPHT-MOPGFXCFSA-N 452.898 3.036 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9283328 SFSDKHFIDOYGAK-UHFFFAOYSA-N 463.987 3.112 0 40 JGAB CCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 9405319 YUGIBMOZOJYDLD-UHFFFAOYSA-N 475.530 3.257 0 40 JGAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 9408275 XRQBTPCLPZEKRF-PKOBYXMFSA-N 496.010 3.071 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)cc1 9413636 YEWCBXNEGGFMEC-UHFFFAOYSA-N 451.552 3.170 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2Cc1ccccc1 9539982 JYGNLGSKTVZASN-UHFFFAOYSA-N 489.620 3.149 0 40 JGAB COc1ccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1S(=O)(=O)NC1CC1 9546701 NZJGFPPQDDHRAC-QFIPXVFZSA-N 460.552 3.034 0 40 JGAB COC(=O)c1sc(S(=O)(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)c(C(=O)OC)c1C 9641770 IURBXCXLGZXGIJ-HNNXBMFYSA-N 483.564 3.173 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1 9672038 JFSUXSMEAQGVOE-UHFFFAOYSA-N 483.641 3.026 0 40 JGAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1F 10272759 XTWANSZKOQHOFH-UHFFFAOYSA-N 467.931 3.434 0 40 JGAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 10455811 ZHOPXWCKTYFFBF-UHFFFAOYSA-N 470.528 3.329 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1)OCc1ccccc1 10718713 HGBFIKOLTNEXSA-DEOSSOPVSA-N 474.561 3.072 0 40 JGAB Cc1ccc(C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 11402415 WGQFHNRZOGNXSM-QGZVFWFLSA-N 470.547 3.234 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 11422029 SROCWIHCOLPYQB-QHCPKHFHSA-N 454.523 3.070 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](CO)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 11667598 OUCSIFQORRLRSN-LJQANCHMSA-N 472.588 3.069 0 40 JGAB O=C1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12323590 LATFNSOFGIDPFZ-QGZVFWFLSA-N 483.450 3.416 0 40 JGAB COCCCn1c(C(=O)Nc2ccc(OC)cc2OC)cc2c(=O)n3cccc(C)c3nc21 12421599 HZBUVZKGYYSBDE-UHFFFAOYSA-N 450.495 3.264 0 40 JGAB Cc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1F 12486362 IHJIIBKJIQKCNH-UHFFFAOYSA-N 454.483 3.035 0 40 JGAB COc1ccc(-c2cc3ncnc(N4CCN(S(=O)(=O)c5c(C)noc5C)CC4)c3s2)cc1 12568013 UVSXXIWZUZDYNW-UHFFFAOYSA-N 485.591 3.483 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12922889 SVIMSXLVYKODBJ-UHFFFAOYSA-N 463.408 3.433 0 40 JGAB COCCN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1 13026096 JCIYYIDYNMVFIC-NRFANRHFSA-N 460.527 3.194 0 40 JGAB COC(=O)c1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 13563580 NWQZSXJTPDQDFV-ANWNFGLHSA-N 462.539 3.196 0 40 JGAB COc1cc(C(=O)NCC(c2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1 14190045 LRVMRFSPEJSCGE-UHFFFAOYSA-N 474.557 3.495 0 40 JGAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Oc4ccccc4)c3)CC2)cc1 14251157 SYIDGGTVLXFYIP-NTEUORMPSA-N 491.569 3.124 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 14260228 SBIUOHRMBLAHKA-FQEVSTJZSA-N 481.412 3.360 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 14587125 YQFFFCBQABRVCV-UHFFFAOYSA-N 498.557 3.320 0 40 JGAB Cn1cc(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21 15093695 UARDTDUKEWYBTO-UHFFFAOYSA-N 460.456 3.473 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)cc1 16097289 SQCNLQPNRAWKLG-UHFFFAOYSA-N 493.614 3.472 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc(-c4ccccc4)nc3C)CC2)cc1OC 18130336 OVAFJRCZZMKTBA-UHFFFAOYSA-N 487.603 3.282 0 40 JGAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)N1CCN(c2ccccc2F)CC1 18467205 ADQCQFMTXXMUFL-LJQANCHMSA-N 456.499 3.162 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)sc(C)c1C 19356918 LOPATEPRFOFZGU-OAHLLOKOSA-N 475.592 3.341 0 40 JGAB COc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)c(OC)c1 19935347 SMEZWYIQBHAFIR-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19973068 FCSVJTVGQPXWKK-QHCPKHFHSA-N 457.582 3.490 0 40 JGAB Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[n+]([O-])c2CS(=O)(=O)c2ccc(C)cc2)cc1 20103659 GUNQHZZVDMLYIW-UHFFFAOYSA-N 482.583 3.433 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1 20568071 KVLWUSAJUMVVPS-UHFFFAOYSA-N 451.548 3.064 0 40 JGAB O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(F)cc1 20577456 XEMWJKHSIMDTOQ-HSZRJFAPSA-N 454.454 3.126 0 40 JGAB O=C(CN1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1)NCc1ccccc1 21435495 DXKYATRHLIADJM-UHFFFAOYSA-N 491.592 3.225 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2=O)c1 23110767 JYSGGKWLEUMWNK-HNNXBMFYSA-N 482.562 3.142 0 40 JGAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 23188531 KWLQCEGFAAAMJF-UHFFFAOYSA-N 461.547 3.460 0 40 JGAB O=C(OCc1cc(=O)oc2cc(O)ccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23574827 PJBMMYAWOSAOQV-AWEZNQCLSA-N 477.922 3.296 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COn2nnc3ccccc32)cc1OC 23714886 NREJIZJSCYHHMY-IBGZPJMESA-N 463.519 3.317 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)c3cnc(SC)n3-c3ccccc3)CC2)cc1 23883328 PUVNNUXBDKIIJY-UHFFFAOYSA-N 452.580 3.440 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)ccc1OCc1c(C)noc1C 25383410 JXCMSOZHCVEAJL-CSKARUKUSA-N 496.608 3.049 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cccc2cc(C)cnc12 29321069 IHSPZNWIYXBIHC-LJQANCHMSA-N 470.547 3.412 0 40 JGAB CCCCn1c(CN(CC)C[C@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 31173993 CUJZGTUIBLXLCB-KRWDZBQOSA-N 458.584 3.146 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1 32848120 WEXYGHYKAJVPAJ-QHCPKHFHSA-N 485.968 3.477 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)sc(C)c1C 40159783 PHMZTZYTQSEZIW-UHFFFAOYSA-N 465.578 3.405 0 40 JGAB COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)cc1OC 41086092 IFHAFUPRYFQNSB-UHFFFAOYSA-N 470.536 3.500 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57606928 JENCWDPJKVEOHE-QFIPXVFZSA-N 462.529 3.344 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985374 AYCMSKOFXRSXFC-JOCHJYFZSA-N 452.488 3.053 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204858 KONPBOPQVGIGQX-HSZRJFAPSA-N 452.530 3.046 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2OC)c(=O)c2sccc21 67217960 IJRUMQWFRAJMHJ-UHFFFAOYSA-N 479.514 3.038 0 40 JGAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)N2CCC[C@@H](C)C2)CC1 95949406 OQJWGWNDMDLJTA-CVEARBPZSA-N 487.548 3.411 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(Br)cc2)cc1 100825162 UTSUDAAGHVRURF-UFYCRDLUSA-N 456.340 3.383 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 101165982 WSONQEJZGIYKPN-PKTZIBPZSA-N 471.473 3.419 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccccc5OCC)no4)[C@H]3C2=O)cc1 101272697 PNXYIHQFCABLLL-WOJBJXKFSA-N 462.466 3.027 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223031775 VXCRMUUIMQFFTE-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223116746 WBWRKQNGSCTWDV-KRWDZBQOSA-N 495.592 3.105 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223497460 NCSXYADWMUCODC-QFIPXVFZSA-N 473.639 3.137 0 40 JGAB CSc1cccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 224527642 PXTRYRAYTUBMFK-UHFFFAOYSA-N 461.653 3.477 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224644398 FFTGKWDAGXSTAV-HSZRJFAPSA-N 491.629 3.480 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)s2)cc1 225198285 ZKSAAYLBPBHCMI-INIZCTEOSA-N 464.956 3.333 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3C)CC2)cc1 225495302 BYTRVWFTAJLEAK-UHFFFAOYSA-N 462.637 3.454 0 40 JGAB CN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225556365 WIDUOMKLLMBNAQ-KRWDZBQOSA-N 474.970 3.449 0 40 JGAB CC(C)Oc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 225857800 FOKYRLRWUGNJQL-UHFFFAOYSA-N 460.581 3.489 0 40 JGAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014696 MLOHFSMVAUPEBD-HDICACEKSA-N 498.653 3.053 0 40 JGAB COc1cccc(OC)c1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 226073114 SGBYOHOWKIXNCD-UHFFFAOYSA-N 497.411 3.183 0 40 JGAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCCN3C3CCOCC3)CC2)cc1 257257294 KOXWJVMXPKPZTO-QHCPKHFHSA-N 466.582 3.163 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1OC 408583326 HMGILYYCFKDKEL-QUCCMNQESA-N 460.596 3.242 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NC[C@H]1CCCO1 408597579 ZKFRYTIHGTUFIP-QGZVFWFLSA-N 464.971 3.156 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1cccc(C(F)(F)F)c1 408607002 POYHALGTVNGVHZ-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2)C1 408640781 JSDQCFIGLPNBML-PYWGDQOMSA-N 468.509 3.203 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccccc1 408753522 AKRIMDMHPVKJDN-VKCJIPKCSA-N 467.550 3.331 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(N(CC)CC)o3)c2=O)=N1 409033272 KNYOTSBJYSEVTN-JXTFVVQCSA-N 465.575 3.238 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(I)c1OCC(=O)OC 409102663 ZGHYMJPDLRXQIC-MDWZMJQESA-N 491.303 3.298 0 40 JGAB Cc1nccn1CCCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)c1 585270214 AMRHICBYDVPWOW-AREMUKBSSA-N 469.557 3.442 0 40 JGAB N[C@H](Cc1cnc[nH]1)C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 2037895386 AQYSPOUUJKSTPH-HHHXNRCGSA-N 497.599 3.370 0 40 JGAB CCCN1CCCCCOc2ccc(C(=O)N(C)C[C@H](O)CO)cc2Cc2cccc(c2)C1 2037949488 JFRRLKFGONHRCQ-VWLOTQADSA-N 454.611 3.477 0 40 JGAB Cc1c(CNC(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)cnn1C 659205 MYLDSQLZSGOVMO-UHFFFAOYSA-N 458.400 3.116 0 40 JGAB COc1cc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)ccc1-n1cnnn1 934152 XTCUSULZOFFSAK-UHFFFAOYSA-N 459.915 3.308 0 40 JGAB Cc1ccc(Cn2nnnc2CN2CCC(NC(=O)c3ccc(Br)cc3)CC2)cc1 1344031 HOSSPVXXYXUPFG-UHFFFAOYSA-N 469.387 3.187 0 40 JGAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2cc3ccccc3oc2=O)n1 1372761 ADMSDLLUNMZJJE-UHFFFAOYSA-N 496.483 3.346 0 40 JGAB aggregator COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(C)c1 2098919 ZWKUZQRRQSFVOC-RCCKNPSSSA-N 451.548 3.389 0 40 JGAB CNC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CCCC2 2750040 XZRMQEBTFLPJNZ-UHFFFAOYSA-N 462.380 3.193 0 40 JGAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccccc3)C(=O)N12 2967087 FIUZEZFXKXWIRV-IBGZPJMESA-N 464.547 3.038 0 40 JGAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21 3172981 SUPKJAYEDBETHS-UHFFFAOYSA-N 450.491 3.165 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1 3209608 KFFIIGFPODLPGL-AWEZNQCLSA-N 461.609 3.399 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1N 3351500 WTLXITGDGZKLET-UHFFFAOYSA-N 452.309 3.300 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 6136131 GBDHCAYLFCGENH-QGZVFWFLSA-N 495.557 3.421 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1S(=O)(=O)N1CCCCC1 8824567 NCNKZSRLNLDYMN-VQHVLOKHSA-N 486.546 3.453 0 40 JGAB Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1 8926239 SRCCHSXHXRDJAG-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8995145 DFHAVVTXIXOGTD-UHFFFAOYSA-N 450.495 3.142 0 40 JGAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)CCCC2 9126877 NWFNQIOHLJHDAU-UHFFFAOYSA-N 450.582 3.246 0 40 JGAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)ccc2=O)cc1 9205844 TZUWPSKFAUUCNV-IBGZPJMESA-N 466.563 3.438 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nnc(CC)s3)cc2)cc1 9396788 SWXZMMTXWMSBED-UHFFFAOYSA-N 476.580 3.342 0 40 JGAB COc1cccc2c1O[C@@]1(C)C[C@@H]2[C@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 9407629 QNXDJEHUOSULOY-FNHZYXHNSA-N 452.326 3.012 0 40 JGAB CC(C)Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O 9491806 ZSMPKESKZUPFNI-UHFFFAOYSA-N 454.552 3.089 0 40 JGAB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1sc(C)c(CC)c1C(=O)OCC 9582420 CWBONZNXSUOLDI-UHFFFAOYSA-N 456.520 3.404 0 40 JGAB COc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 9584504 ZYPJPXOQOJYYMJ-UHFFFAOYSA-N 456.973 3.100 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1 9670044 KKORCDTVSAOPMO-UHFFFAOYSA-N 455.584 3.019 0 40 JGAB CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1OCC 9686042 SJTLLPJXRPCKSI-UHFFFAOYSA-N 480.565 3.277 0 40 JGAB CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 9692316 MIEUFYRBBSEZGB-UHFFFAOYSA-N 472.376 3.421 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9712859 MUPIUPJUBIFNEZ-XMMPIXPASA-N 492.553 3.414 0 40 JGAB Cc1nnc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n(N)c1=O 9715285 IUKGYNCPASMKQT-QFIPXVFZSA-N 470.558 3.284 0 40 JGAB C[C@H](SC1=NN/C(=C2\C=Nc3ccccc32)O1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 10213373 ADRBYSWLCNAQDS-XEVDPLJKSA-N 453.549 3.371 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(CCOC)C(=O)CNC(=O)c1cccs1 12488316 RWVOVJSSRGSVKG-OAQYLSRUSA-N 475.611 3.008 0 40 JGAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12549792 FFBWTSZFBVJWAN-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)CC1 12741514 SKUJIGDCUXNFSL-NRFANRHFSA-N 488.588 3.292 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)N1c2ccccc2NC(=O)C1(C)C 12792186 UEJFGNXZNMCVRY-OAHLLOKOSA-N 466.563 3.023 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 12911594 ARMOZCJKJXGBEF-LBPRGKRZSA-N 457.836 3.397 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O 12979332 ZMHQPRUIBFKWBF-FIKIJFGZSA-N 490.406 3.116 0 40 JGAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c(F)cc1F 13020529 YBFPEHQERCBKPM-LBPRGKRZSA-N 458.508 3.161 0 40 JGAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccccc1Cl 13037152 WVTYALYDVAPKLY-UHFFFAOYSA-N 495.992 3.326 0 40 JGAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(OC(F)F)cc1 13040880 WYDRDZVASQJIEU-UHFFFAOYSA-N 496.410 3.157 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sc(-c3ccccc3)cc12 13117432 VJRLNIXLVXOHSF-UHFFFAOYSA-N 466.588 3.158 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 13149127 SGFXKOIFIOVEJW-UHFFFAOYSA-N 474.513 3.455 0 40 JGAB CCOCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13506945 CUSSELIDDOJVRL-XMMPIXPASA-N 485.581 3.073 0 40 JGAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12 13592643 NVMFIACVNMFVMC-UHFFFAOYSA-N 478.526 3.357 0 40 JGAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)s2)CC1=O 13942575 GPIMMIOAXHPQNB-KRWDZBQOSA-N 484.603 3.342 0 40 JGAB C[C@@]1(N2CCCC2)COc2c(I)cc(I)cc2C1=O 16578175 DYZLQVPCBLUMCL-CQSZACIVSA-N 483.087 3.325 0 40 JGAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)oc2c1C 17751712 MZTSUNKUKRUEAW-IYBDPMFKSA-N 470.547 3.460 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)cc1 19925919 PUXQHOUIIORGDV-UHFFFAOYSA-N 487.607 3.023 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 20150617 ZZEXGAKMCXGTQY-GOIZPCHYSA-N 486.524 3.005 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3nc(-c4ccccc4)oc3C)CC2)cc1 22753378 MIHKCBNRTJEFDJ-UHFFFAOYSA-N 453.564 3.470 0 40 JGAB COc1ccc(F)cc1CN1CCN(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)CC1 22918797 ZDUMIFJNRQAVAE-UHFFFAOYSA-N 466.557 3.499 0 40 JGAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(NC(=O)c4cccs4)c3)nnc12 23070562 XQMNVVQDSKUERK-UHFFFAOYSA-N 459.487 3.252 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 23787215 DTSPBPJHRRQDPY-UHFFFAOYSA-N 450.514 3.357 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 23967694 GXZSBOZMULOSST-UHFFFAOYSA-N 490.969 3.058 0 40 JGAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(Br)ccc1I 27396783 DIZQLFZYUOFMGK-UHFFFAOYSA-N 458.053 3.476 0 40 JGAB CCCn1c(CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 27545589 VEPKDZVPNTYGDX-UHFFFAOYSA-N 499.685 3.241 0 40 JGAB COc1cc(-c2noc(COC(=O)c3ccccc3S(C)(=O)=O)n2)ccc1OC(F)F 32719081 GKBGYUMMOWBFHN-UHFFFAOYSA-N 454.407 3.107 0 40 JGAB CCNC(=O)c1cn(-c2ccc(SCC(=O)Nc3ccccc3C(F)(F)F)nn2)cn1 33310091 NUJOFSPWEIKNDV-UHFFFAOYSA-N 450.446 3.162 0 40 JGAB Cc1ccc(CN(C)C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 38772016 AGRWIVYNJDFPMB-UHFFFAOYSA-N 472.348 3.024 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 40148951 WYQVAFPEFWQVIT-TUMWZFRQSA-N 471.598 3.463 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 44904493 MYUPMGFFTVYINJ-RUZDIDTESA-N 488.569 3.286 0 40 JGAB COc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1 61695598 NVHNEXNSBAQSRW-UHFFFAOYSA-N 486.638 3.021 0 40 JGAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1 101373976 RSHAGOJPQUAWLR-UHFFFAOYSA-N 493.579 3.239 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222393680 TUDPILWTBZQKRW-JOCHJYFZSA-N 495.592 3.371 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222555388 DSGZYHJQXITDKE-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222577395 UVQUVMBIUBQQRI-QGZVFWFLSA-N 488.009 3.277 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222949582 GUGLTYHBROGMTI-QFIPXVFZSA-N 473.639 3.304 0 40 JGAB Fc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223151844 LAJHLPAFVMOXCC-GOTSBHOMSA-N 451.571 3.316 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1 223453791 QFIUQBCUZAJABW-LJQANCHMSA-N 496.345 3.232 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)s1 223617280 ZAMYXKYQJNODNC-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB C[C@H](C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223756355 HWOIAIWWQJTCKR-GFCCVEGCSA-N 484.912 3.481 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 224290283 YIDCXOJFGFTCQU-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224342382 KWCCCMBVLSFCLT-OAQYLSRUSA-N 480.030 3.212 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224567525 WBESPLURFRVYIM-HSZRJFAPSA-N 489.638 3.022 0 40 JGAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 224936320 KPESPJHRUIUDMY-IBGZPJMESA-N 460.552 3.423 0 40 JGAB COc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225031147 GKGVXNCGCIBQEC-NSHDSACASA-N 452.945 3.492 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(Cl)cc3)s2)cc1 225113747 VRINMKVHDPRXNC-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB COc1ccc(CN2CCC(O)(c3csc(CN4CCN(c5ccccn5)CC4)n3)CC2)cc1 225476720 GHYSZNAHTRZCQC-UHFFFAOYSA-N 479.650 3.353 0 40 JGAB biogenic,in-vitro CCOc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)cc1 225711552 XWCBAIPBUZMAOL-UHFFFAOYSA-N 492.985 3.209 0 40 JGAB Cc1nc([C@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CCO 257206066 BBQSMVQTSSYLAI-APWZRJJASA-N 477.583 3.225 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)NC(C)(C)C2=O)n1 257320136 VVNFJFRSRZJQKJ-IBGZPJMESA-N 482.560 3.123 0 40 JGAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccccn2)c1 257329934 XMCHSXMSEBTZHS-RUZDIDTESA-N 457.578 3.075 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260913891 FZGTXWLUBYPHAP-GCJKJVERSA-N 477.602 3.314 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261036991 YBMDSZSSOUWTRX-UXHICEINSA-N 489.638 3.102 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 408560240 XTSNSYHRYRTUON-UHFFFAOYSA-N 452.532 3.142 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408650509 BCZZPSODHFUZGJ-KRWDZBQOSA-N 456.470 3.173 0 40 JGAB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccccc2Cl)cc1 408657567 ILQILPRLXDJQAT-IHZKEXMGSA-N 454.862 3.483 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 408658269 QLRZNSMHQDFUEB-OAHLLOKOSA-N 489.322 3.161 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 408702168 KKPMPMJRLKAPNK-UHFFFAOYSA-N 471.579 3.358 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(C)cc2)c1 409272741 RZEDTUCDKGCPJK-UHFFFAOYSA-N 464.584 3.139 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 409379235 VYUMHKJWPOERTN-UHFFFAOYSA-N 498.557 3.320 0 40 JGAB O=S(=O)(NC1CC1)c1cccc(S(=O)(=O)N2CCC[C@@H]2Cc2ccccc2Cl)c1 509804860 RQVMOJUEJKJWKR-QGZVFWFLSA-N 455.001 3.177 0 40 JGAB C[C@H](NC(=O)N[C@H](C)c1cc(F)ccc1N1CCN(C)CC1)c1ccc(OCC(=O)NC2CC2)cc1 514119003 PWCIJXVBKPRLDI-RBUKOAKNSA-N 497.615 3.356 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCCCC2)CC1 521801620 GLESKKAKEYRPOY-RUZDIDTESA-N 485.625 3.418 0 40 JGAB O=C(Nc1nc(-c2ccc(Br)cc2)n[nH]1)c1cn(-c2ccc(C(F)(F)F)cn2)nn1 524416027 GPMRKMXYZQHFKB-UHFFFAOYSA-N 479.220 3.481 0 40 JGAB Cc1nn(C)cc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585284892 JYPXOBVYFCANMN-HHHXNRCGSA-N 494.567 3.207 0 40 JGAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 3841480 LDDUHDDRHBVMQL-DLBZAZTESA-N 488.585 3.250 0 40 JGAB biogenic,in-vitro O=C(Nc1nnc(-c2ccco2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 4388674 UWADGNMQMAAGHY-UHFFFAOYSA-N 452.945 3.491 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6168000 RGFQSJAQCJWVPO-ZBXXMNEPSA-N 485.565 3.355 0 40 JGAB CCN(CC)CCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 6193138 GEUXAFGADYCMCK-NRFANRHFSA-N 460.644 3.124 0 40 JGAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@@H](NC(=O)c3cccnc3)C[C@H]1C(=O)N2 8296952 XDHIVHVTLGUZFO-UWJYYQICSA-N 476.920 3.376 0 40 JGAB biogenic,in-vitro CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NC2CCCCC2)nn1 8298866 TVCHPPBXPICPCB-GPUOULLFSA-N 450.631 3.069 0 40 JGAB biogenic,in-vitro C[C@H](Sc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1 8729194 VIJVCYHNNLBPRX-YOEHRIQHSA-N 481.416 3.420 0 40 JGAB CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O 8790103 SFNHXPDYDKJQJD-LJQANCHMSA-N 456.424 3.309 0 40 JGAB biogenic Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1S(N)(=O)=O 8920532 UMHWIKSYEWLWBQ-LJQANCHMSA-N 482.587 3.165 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 8982570 ZKGOCFXGKYINOO-SSOJOUAXSA-N 460.559 3.396 0 40 JGAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=N)oc2c1 9139531 NEWKWSSRJOVRQZ-UHFFFAOYSA-N 484.578 3.032 0 40 JGAB COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 9151907 NTLRBRADFHKEGP-UHFFFAOYSA-N 461.609 3.454 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 9226004 CLUAHYUZHFFEHH-UHFFFAOYSA-N 454.548 3.177 0 40 JGAB NC(=O)Cc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)s1 9379477 WMYMVVAQZLXVIR-UHFFFAOYSA-N 455.609 3.318 0 40 JGAB Cc1c(N(Cc2ccc(Br)cc2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 9426079 QCOUOXZXMWITQL-UHFFFAOYSA-N 479.400 3.060 0 40 JGAB CCn1c(CSc2nc(-c3ccc(OC)cc3)n[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 9478186 JSQYIDPTKWNGPO-UHFFFAOYSA-N 472.596 3.393 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 9743800 SWKKZMRKUOMJMD-GOSISDBHSA-N 467.950 3.167 0 40 JGAB O=C(CCc1nc(-c2ccsc2)no1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9950741 WKMUFYJSUACTOD-UHFFFAOYSA-N 473.514 3.258 0 40 JGAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc(CC)c1 10385668 GTNKJJJRLIYTRE-RTBURBONSA-N 471.602 3.054 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1 11067533 SDTYVUKOVKIXQR-AWEZNQCLSA-N 459.344 3.083 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCCC2 11852857 WWMQEDNFUIRRIB-UHFFFAOYSA-N 492.619 3.467 0 40 JGAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 12418657 GNGWXSYWMDWUTA-QXWFJRNPSA-N 458.555 3.290 0 40 JGAB biogenic COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497591 GDURRJYTWFTNDI-YWNPBTLJSA-N 460.502 3.080 0 40 JGAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)ccc1N1CCCC1 12561665 DCQIZSGTMJETLN-UHFFFAOYSA-N 477.030 3.194 0 40 JGAB COC(=O)c1sc(NC(=O)COc2cccc(I)c2)c(C(=O)OC)c1C 12762817 LEXQZOLWEGKUJD-UHFFFAOYSA-N 489.287 3.252 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3cccs3)N(C)C)ccc2Cl)C[C@@H](C)O1 12764740 QPVYEZOOWDOGQS-RVKKMQEKSA-N 486.059 3.232 0 40 JGAB CC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCOCC2)C1=O 12875697 KKHINYRZHHCGJW-UHFFFAOYSA-N 475.904 3.094 0 40 JGAB CCc1sc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)OC)C3)cc2)cc1C 13001394 AQRZTRIMUHPMCI-OAHLLOKOSA-N 450.582 3.445 0 40 JGAB Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc3c(c2)OCO3)c1 13100751 FAJDJWPGPVESSE-HSZRJFAPSA-N 491.569 3.411 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc(-c2ccccc2)cc1 13128160 LARUZUYOSLUKTI-MRXNPFEDSA-N 456.593 3.190 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1=O 13164068 FKVBGDQATWFHQA-ICSRJNTNSA-N 468.985 3.032 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 13164741 WYHNUMRURSHHIZ-CCLHPLFOSA-N 485.496 3.349 0 40 JGAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(OCc2ccccc2)cc1 13590349 OJSVJSVBTNXCCH-LNEBKTTKSA-N 454.519 3.432 0 40 JGAB CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 13672681 RQCDZZAQSNZFRD-UHFFFAOYSA-N 456.495 3.455 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccccc1)S(C)(=O)=O 13685862 PKFFQTBVWCQQAE-OAQYLSRUSA-N 455.536 3.393 0 40 JGAB CN(C)CCCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 13719244 SGOTZRJHGUQPHA-UHFFFAOYSA-N 461.515 3.448 0 40 JGAB CCn1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 13959731 MRQUFRZJEGTYBR-KZVLXBEFSA-N 499.596 3.099 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1cccc(F)c1 16472472 WVOGLIOOVVKRGN-UHFFFAOYSA-N 461.559 3.479 0 40 JGAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2c(F)cccc2Cl)cc1 16955067 BEWKDIZIOIOHAP-UHFFFAOYSA-N 473.917 3.328 0 40 JGAB COC(=O)c1nc2n(n1)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OC1CCCCC1)=C(C)N2 17885803 XVWCXJSRFMACOL-IBGZPJMESA-N 456.499 3.247 0 40 JGAB CCCn1nnnc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1OC 19180676 YMWZCHOOUYUWIM-YKSBVNFPSA-N 479.537 3.328 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 19901952 KGSNCNRHZBGVGB-UHFFFAOYSA-N 465.525 3.391 0 40 JGAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N5CCOCC5)ncnc4c23)CS1 20171092 DQJZKADTSGXGMW-UHFFFAOYSA-N 457.625 3.481 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 20416467 CIKRFVBQDXQSIY-YJBOKZPZSA-N 483.635 3.190 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(C)c2cc1Cl 20624058 BEKNBKWUEXDTLE-UHFFFAOYSA-N 455.942 3.088 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N(C)C)cc1 20932184 SONONQJWTMXMQY-OAQYLSRUSA-N 450.539 3.290 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)C1 22789836 WOILITKVUPQTMY-DHIUTWEWSA-N 462.638 3.014 0 40 JGAB CCCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2cc(S(N)(=O)=O)ccc21 23044048 HOMZQUWTSSMFJB-UHFFFAOYSA-N 478.596 3.190 0 40 JGAB O=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 23732743 CXYIGCYDMHEISK-UHFFFAOYSA-N 488.654 3.253 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23866213 VCGCCSJEBRNEIR-UHFFFAOYSA-N 497.661 3.073 0 40 JGAB Cc1sc2ncnc(N3CCC(C(=O)O[C@H](C)C(=O)N4CC(=O)Nc5ccccc54)CC3)c2c1C 27070921 LCWDZHYMTOBKRX-OAHLLOKOSA-N 493.589 3.442 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2ccccc2F)CC1 27501338 KCKMMPKYUSUFJH-KRWDZBQOSA-N 465.978 3.229 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c3ccccc23)cc1 27519767 JWEQSXYWLZEJJF-UHFFFAOYSA-N 472.563 3.384 0 40 JGAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31634884 NIXBTUKMIIKZQF-NRFANRHFSA-N 495.388 3.438 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)C[C@@H](NC(C)=O)c2cccs2)CC1 32882173 FFPATNYTZKIHGZ-NQIIRXRSSA-N 463.987 3.027 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nnc(C)n2Cc2ccccc2)CC1 35306548 ICTQXJJUIJEWMC-UHFFFAOYSA-N 492.649 3.127 0 40 JGAB CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@@H]1c1ccc([C@@H]2C(C(=O)OCC)=C(C)N(C)C(=O)N2C)cc1 35326618 NOJOHPUFJSMZJX-FGZHOGPDSA-N 498.580 3.437 0 40 JGAB O=C(Cn1cnc2sccc2c1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57622229 ZAYQVRRPLOSBQU-UHFFFAOYSA-N 459.575 3.419 0 40 JGAB COc1cccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(C(=N)O)CC2)c1OC 57670898 BTUMOWRNTWHJOB-FQEVSTJZSA-N 454.506 3.214 0 40 JGAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(CN2CCCCCC2)cc1 60206160 KVXNOFHWOPFRLG-UHFFFAOYSA-N 468.623 3.273 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)N1CCCc2ccccc21 67197287 ULGLULZPMMUNSK-UHFFFAOYSA-N 464.323 3.300 0 40 JGAB COc1ccccc1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301201 FHFXIRSCTCTKBG-UHFFFAOYSA-N 461.440 3.420 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@H](c2ccc(SC)cc2)C2=C1COC2=O 71326832 NSNBHCLCNQBKEU-NRFANRHFSA-N 481.530 3.101 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 84459812 PVKNRVDUDLZVDG-GIRPNKPCSA-N 494.544 3.068 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1OC 138241823 CREKLQNYVJDFPW-KTJVCJKDSA-N 481.508 3.454 0 40 JGAB CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 138929139 XBTNEMZMKSNUIX-INIZCTEOSA-N 471.941 3.313 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222472436 RBCPIAFBMYVHCD-JOCHJYFZSA-N 459.612 3.093 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 222709021 VEYZRFHVIQDPEL-SFHVURJKSA-N 499.564 3.169 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3c(OC)cccc3OC)cc2)c1 222734930 VGBYAPGQKLTXCA-UHFFFAOYSA-N 486.546 3.208 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1OCC 223551660 RXNOUZDGQXRFJX-MRXNPFEDSA-N 452.548 3.262 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1OC 223675174 NNKVUBPHIWQXLI-IBGZPJMESA-N 490.622 3.395 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223708331 KRDPUMIVUCYELA-FCHUYYIVSA-N 464.547 3.195 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224860113 MYMOZWLTODZDLZ-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225569450 GTXIEJRJUACOBH-SFHVURJKSA-N 480.030 3.211 0 40 JGAB CC1(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)CCN(C(=O)Cc2ccccc2)CC1 257248858 JFNBNXJASWOCOF-QHCPKHFHSA-N 474.605 3.223 0 40 JGAB COc1ccc([C@@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CCN2C(C)=O)cc1 257325436 WSXUMJWOOAJBHB-QFIPXVFZSA-N 458.946 3.151 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 260907957 UYILYZOJXQZTLB-IRXDYDNUSA-N 499.416 3.491 0 40 JGAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 408534408 SGORQGMOJIUQCY-UHFFFAOYSA-N 454.504 3.220 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c(C)c1 408578670 LKSIGWMSMKHTMZ-OAQYLSRUSA-N 489.576 3.077 0 40 JGAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c(C)c1 408618429 JLHLOSJFRSHUPO-UHFFFAOYSA-N 469.529 3.437 0 40 JGAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(Cc2ccccc2)CC1 409389246 GVNUOGBGHGIDQI-HNNXBMFYSA-N 456.395 3.005 0 40 JGAB Cc1noc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1 643558504 NVNHGAQYKDINDJ-QFIPXVFZSA-N 495.624 3.045 0 40 JGAB CCn1ncc2c(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)cc(-c3ccccc3)nc21 648428586 DYKSFSOYENTGCS-RUZDIDTESA-N 497.555 3.385 0 40 JGAB Cc1cc(OCC(=O)N2CCN(c3nc4ccccc4n3C)CC2)c2c3c(c(=O)oc2c1)CCC3 1081814713 RQMPOBURHNPVNJ-UHFFFAOYSA-N 472.545 3.204 0 40 JGAB Cc1nc(CN2CC[C@@]3(CN(C(=O)c4cc[nH]c4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548273 WWVAXCAAULEUCM-CVDCTZTESA-N 452.584 3.216 0 40 JGAB CC(=O)N[C@@]12CCN(c3ncnc4[nH]cnc34)C[C@H]1[C@@H](c1ccccc1)N(C(=O)OC(C)(C)C)C2 2037844103 OLMNYPWZQFWYLQ-DMJCMNNJSA-N 477.569 3.046 0 40 JGAB CCOC(=O)CN1C(=O)[C@H](Sc2nc(-c3ccc(OC)cc3)n[nH]2)CCc2ccccc21 684927 RYNBURSYIKHNDO-LJQANCHMSA-N 452.536 3.484 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914226 SUABVNMPKYDOMF-HXUWFJFHSA-N 484.574 3.232 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)c1ccc2c(c1)OCCO2 1328733 NCJXJCGRTAJCJO-UHFFFAOYSA-N 487.559 3.267 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2055785 QVDORCPKUVXEHZ-CNSVBDKNSA-N 468.962 3.460 0 40 JGAB O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCO2 2363363 MJZBCKNFOKPKHF-MRXNPFEDSA-N 479.320 3.126 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 2653305 IGNMRKSQEAIXQS-UHFFFAOYSA-N 464.522 3.387 0 40 JGAB COc1ccc(CCn2c(SCC(N)=O)nc3sc4c(c3c2=O)CCCC4)cc1OC 2654908 OPQQHGOJLAOEMH-UHFFFAOYSA-N 459.593 3.174 0 40 JGAB O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 3206014 OLJAYCFINQIWAW-UHFFFAOYSA-N 459.593 3.063 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6843610 HLJUBXXEVHUONQ-GOSISDBHSA-N 469.567 3.282 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 8430471 WHAARYSJRXMWEA-SFHVURJKSA-N 480.030 3.453 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2)cc1Cl 9192567 CQRDMBVUICYGKS-UHFFFAOYSA-N 459.955 3.251 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9238654 VGNKIBVSIULSMF-RBUKOAKNSA-N 459.959 3.333 0 40 JGAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C1CCCCC1 9373297 CPTXZVMNUCOCLE-UHFFFAOYSA-N 470.591 3.382 0 40 JGAB Cn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21 9466899 WJLPGHADSHDJAC-UHFFFAOYSA-N 471.542 3.192 0 40 JGAB Cc1c(NC(=O)CSc2nnc(NCc3ccco3)s2)c(=O)n(-c2ccccc2)n1C 9503141 HXSMWQJBFYANJM-UHFFFAOYSA-N 456.553 3.272 0 40 JGAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9512244 BLJIWMIXYHZEID-UHFFFAOYSA-N 457.581 3.091 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 9583246 RCGQOPSSMMNKFL-UHFFFAOYSA-N 457.442 3.241 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc([C@@H]4COc5ccccc5O4)o3)ccc21 9666799 YSTQVEXJUUCXDM-FQEVSTJZSA-N 487.559 3.269 0 40 JGAB Cc1nn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c(C)c1S(=O)(=O)N(C)C 9690158 NRIQTGKLRQMQAB-LJQANCHMSA-N 489.985 3.375 0 40 JGAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)CC[C@@H]1NC(=O)NC1=O 9870574 HQOMPISJJQPVPC-FQEVSTJZSA-N 465.941 3.198 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C 10022132 IKBKBKGALRBGMG-UHFFFAOYSA-N 460.442 3.258 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccccc2SC(F)F)ccc1Cl 10190370 LSGZYBJFHLXSAL-UHFFFAOYSA-N 464.899 3.358 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(-c4ccccc4)cn23)n(C)c1=O 10271928 SKUDGMJSRGZGNE-UHFFFAOYSA-N 457.534 3.459 0 40 JGAB COc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(Br)cc2)n2nnnc2N3)cc1OC 10297201 PKMKEUKTYWIEHM-SFHVURJKSA-N 482.298 3.310 0 40 JGAB CCCCOc1ccc(C(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 10705378 IOVBXRCZMMPDPZ-UHFFFAOYSA-N 476.595 3.001 0 40 JGAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(F)ccc21 11726390 VBBUFNZUONIUEP-VHWUSGIWSA-N 477.583 3.401 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)NC(C)C)cc3)n2)cc1 12388353 BGCXWSKAEQOVHP-UHFFFAOYSA-N 472.592 3.385 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2OC)CC1 12533141 FSGPRSZFEVKWMW-UHFFFAOYSA-N 487.622 3.231 0 40 JGAB O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccccc12)N[C@@H]1CCS(=O)(=O)C1 12549940 KWDXQBXWPRULPF-OAHLLOKOSA-N 492.420 3.455 0 40 JGAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12553940 KZTBBLDMHKNETB-UHFFFAOYSA-N 480.974 3.474 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 12984689 ZRNNGIGBKBOBKB-CQSZACIVSA-N 474.560 3.438 0 40 JGAB O=C(CSc1nnnn1Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13127698 PPBCIRVWHZUDMN-UHFFFAOYSA-N 492.652 3.078 0 40 JGAB Cc1cccc2cc(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)c(=O)[nH]c12 13494267 MHNZZFLYUUOATL-QHCPKHFHSA-N 458.566 3.247 0 40 JGAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC 13505650 YDTQTQGEDOVXSF-UHFFFAOYSA-N 474.583 3.279 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)no1 13505851 VRUXBBRDGBJOTI-OFVILXPXSA-N 491.548 3.166 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508791 DZDPVLBZPKLQNH-VWLOTQADSA-N 457.534 3.277 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 13581524 RLWMXMFCODTUHD-UHFFFAOYSA-N 476.595 3.250 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)CCc3ccccc3)CC2)cc1 13751431 JHWNSNUIQFTEBG-RTWAWAEBSA-N 485.650 3.038 0 40 JGAB CCOCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135577 JBYKINOWOJAPOX-UHFFFAOYSA-N 483.428 3.225 0 40 JGAB C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 15513076 KVUSEAPONDMNQZ-OAHLLOKOSA-N 473.580 3.426 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3cc(=O)n4ccccc4n3)cc2)cc1 15749408 KGWICFMGEKGCST-UHFFFAOYSA-N 463.515 3.185 0 40 JGAB CCc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969644 BOKHKNPWCQWAOW-CPBHOCDRSA-N 495.579 3.160 0 40 JGAB biogenic CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 15989952 YMAHGKMTVMOTRP-CMCWBKRRSA-N 480.362 3.295 0 40 JGAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCCN12 16033619 IHJYXJPCPILYFJ-VKDGWMQASA-N 453.901 3.325 0 40 JGAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCCCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O 19367148 BEIAENSLZTZUMP-RXFWQSSRSA-N 455.599 3.124 0 40 JGAB O=S(=O)(c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc1)N1CCCC1 21576633 IOZMYZNNVSRHKU-UHFFFAOYSA-N 475.924 3.260 0 40 JGAB Cc1ccc(-c2nn([C@H](C)C(=O)Nc3cccc(F)c3)c(=O)c3c2CCCC3)cc1S(N)(=O)=O 21806111 PSJZMMBRYAJYNA-OAHLLOKOSA-N 484.553 3.084 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CCN4CCCC4)CC3)c2)c1 22921748 INADQFSADJXIAC-UHFFFAOYSA-N 491.057 3.303 0 40 JGAB O=c1c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)n1C[C@H]1CCCO1 23126715 OPIVKDVGXKNRBD-MRXNPFEDSA-N 472.423 3.459 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 24611601 GYXAHJLOVOKINH-UHFFFAOYSA-N 457.596 3.315 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 24836058 BHROODRUHJLXDF-IBGZPJMESA-N 491.560 3.124 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c(=O)[nH]c1=O 25127831 MHKQVKGTZLTEKX-UHFFFAOYSA-N 455.563 3.035 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)ccc1C 25442805 FWTDMGZPMVRQNU-UHFFFAOYSA-N 494.411 3.157 0 40 JGAB O=C(Cc1ccccc1)N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 26841542 DWGISBCDQKLHPH-RZQQEMMASA-N 454.785 3.323 0 40 JGAB biogenic CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 32125312 SOBMLWWZZVSPBI-UHFFFAOYSA-N 458.367 3.093 0 40 JGAB CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2C1=O 33740095 KYUBHEDIIPNSIY-UHFFFAOYSA-N 455.536 3.120 0 40 JGAB Cc1ccc(S(=O)(=O)n2ccc3c2CC[C@H](N2CCN(c4ccccc4F)CC2)C3=O)cc1 36382107 PSYFWAOFYLUUJM-DEOSSOPVSA-N 467.566 3.492 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38855690 VVRBDXIHUBAHBO-VBKZILBWSA-N 479.986 3.424 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426782 ROFCFRVRXAPFDU-UHFFFAOYSA-N 453.495 3.368 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1ncn3nc(-c4cccc5ccccc45)cc3c1=O)CCO2 67208547 BVABEEPUBLDAAO-UHFFFAOYSA-N 451.486 3.445 0 40 JGAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(C(=O)c4cc(C)no4)CC3)c2Cl)cc1 78648560 NENSBMITEMANCU-CMDGGOBGSA-N 467.957 3.496 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)c1 89432617 KWTSJTDBHLBJOV-UHFFFAOYSA-N 498.583 3.420 0 40 JGAB COc1ccc([C@H]2c3sc(=S)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100902527 FFEXWLQEJQCFAH-PNXPOELLSA-N 488.612 3.372 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@@H]3C2=O)cc1F 101086220 ZIFOZVIANOGBCY-IRXDYDNUSA-N 485.273 3.440 0 40 JGAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 216381112 UVXBFFDIFRTVNE-FQEVSTJZSA-N 464.584 3.382 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222429659 XYWTZSMRICZJTJ-JOCHJYFZSA-N 477.602 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 223278229 YFHDVUBOIOJKCP-UHFFFAOYSA-N 499.555 3.246 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223553550 NTOJRLODKFSIBX-IBGZPJMESA-N 494.057 3.337 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224220418 LFROZJVEHGFGJQ-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 224280987 RUUSNBMPIFOKCW-FQEVSTJZSA-N 466.003 3.050 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224493935 FRLUCAIJEOBQOF-NRFANRHFSA-N 487.666 3.247 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 224537228 ZGJACJSXAAAGNP-LJQANCHMSA-N 459.612 3.152 0 40 JGAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224632035 JQEVVDACLRLMPR-UHFFFAOYSA-N 452.945 3.321 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224752247 LIJUISZNFTUGFU-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 224758234 KNAIUWHOYFJYDK-UHFFFAOYSA-N 482.558 3.499 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 225000524 AFYJYHASKKGMGB-VWLOTQADSA-N 493.585 3.259 0 40 JGAB CCOC(=O)C1CCN(C(=O)CCc2nc(-c3ccc(I)cc3)no2)CC1 225839503 NAEQVBYSZBPXRM-UHFFFAOYSA-N 483.306 3.076 0 40 JGAB C/C=C(/C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@H](O)[C@H]1O 252463577 FHKILVGZXHQHED-QSKPYJNDSA-N 466.615 3.260 0 40 JGAB biogenic,in-vitro O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 257236054 HAPKSIKBZSYNRA-DEOSSOPVSA-N 469.925 3.474 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 260793343 NZACGGLUVOTEFW-KBPBESRZSA-N 470.975 3.398 0 40 JGAB CC(C)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4CCCC4)cc3)C2)cc1 408614506 DBQUXMZRTQLZOQ-QFIPXVFZSA-N 463.578 3.481 0 40 JGAB Cc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408665106 OFRKABFOIXNFEE-MAWNLIQYSA-N 458.514 3.489 0 40 JGAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)CC1 408674673 BDMJXWRVVOXSAG-UHFFFAOYSA-N 495.985 3.129 0 40 JGAB Cc1ccc(-c2nnc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)o2)cc1 408714003 GEZWPGNFYHIUOO-UHFFFAOYSA-N 464.547 3.477 0 40 JGAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409357307 IOJHGWSASYYLMB-DHZHZOJOSA-N 485.953 3.227 0 40 JGAB O=C([C@@H]1CCCCN1CCO)N1CCC(c2cccc(Nc3ncc(Cl)s3)n2)CC1 585263636 XHLFBBRXNVQSBT-KRWDZBQOSA-N 450.008 3.488 0 40 JGAB CCN1CCN(CC(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)CC1 643559260 SNHFSCDWNYRVGR-SANMLTNESA-N 491.076 3.269 0 40 JGAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCOC)[C@@H](C=CCOc3ccccc3C1)C2 958317917 ZWCNEBMJTZVHGT-GOTSBHOMSA-N 499.652 3.017 0 40 JGAB Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C=O)CC2)n1 1772768788 BKDGDNUWAYNWBA-UHFFFAOYSA-N 471.974 3.478 0 40 JGAB CN1C(=O)COc2ccccc2CC=CC[C@@H]2[C@H]1CCCN2C(=O)c1cc(C(F)(F)F)n[nH]1 2037818641 BXBOWUJNHXPERF-QZTJIDSGSA-N 462.472 3.442 0 40 JGAB COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 682028 IZLXWJMVJSWTPL-KGENOOAVSA-N 457.486 3.483 0 40 JGAB O=C1CNC(=O)N1C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1104303 NVLRYOWERWTVGG-GFCCVEGCSA-N 481.144 3.232 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2 2125412 OLLDCLFDLZHGPH-UGKGYDQZSA-N 456.520 3.097 0 40 JGAB biogenic CCOC(=O)CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc(OCC)cc1 2724029 TWYKMWHZZAAENF-UHFFFAOYSA-N 458.515 3.390 0 40 JGAB O=C1c2ccccc2C(=O)N1CSc1nnc(SCN2C(=O)c3ccccc3C2=O)s1 2954273 TVWROAHCZQPLQU-UHFFFAOYSA-N 468.541 3.230 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3355020 VHONYMPGZUMOLM-UHFFFAOYSA-N 498.513 3.029 0 40 JGAB O=C(COc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3373355 KUJABSPFWPGLDN-UHFFFAOYSA-N 492.561 3.008 0 40 JGAB aggregator CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2CC)s1 4354869 COPVGQBITBZNOJ-UHFFFAOYSA-N 450.619 3.142 0 40 JGAB C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)C1 6283167 BLIIILDESPQZPF-MWTRTKDXSA-N 458.522 3.113 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](C)n3nc(C)c(Br)c3C)CC2)c(C)c1 8397261 FYWCJLLCWKXUMX-MRXNPFEDSA-N 497.459 3.363 0 40 JGAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1C 8582523 MKHZAWHHHXMQQG-FQEVSTJZSA-N 484.574 3.286 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)c(Cl)cc1OC)c(=O)n2Cc1ccccc1 9120689 NYSLAGHVDUHBRJ-UHFFFAOYSA-N 481.940 3.037 0 40 JGAB CCc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9125234 VZVVOUFTGGQADJ-UHFFFAOYSA-N 456.520 3.424 0 40 JGAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 9156038 JOLCQJBFYVSAGJ-SFHVURJKSA-N 482.237 3.176 0 40 JGAB CCOC(=O)c1cnc(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nc1N 9184968 FXWKDLRYMLTLMN-UHFFFAOYSA-N 464.569 3.083 0 40 JGAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 9252375 SZPAQEFOLASCMA-UHFFFAOYSA-N 459.568 3.034 0 40 JGAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9263843 UFZHCSDNUASWAC-UHFFFAOYSA-N 480.594 3.415 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1 9288737 WLGFQRQGIMHRTC-OAHLLOKOSA-N 486.575 3.334 0 40 JGAB Cc1cc(C(=O)CSc2nnc(CN3CCCC3)n2Cc2ccccc2)c(C)n1-c1ncn[nH]1 9349367 MVFSBMFVVWOENV-UHFFFAOYSA-N 476.610 3.423 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(Cl)c2)c1 9465117 AJVOUNIBOQSTAU-UHFFFAOYSA-N 451.976 3.459 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519710 UBOYLKFIKHSFRE-UHFFFAOYSA-N 496.589 3.025 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9633108 HXBNTIWZQMUADD-UHFFFAOYSA-N 488.534 3.118 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 9716304 VJTUSZSHIPTCQR-UHFFFAOYSA-N 485.650 3.289 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 9815869 SQSSUMHDGMSBST-QFIPXVFZSA-N 495.605 3.472 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3cccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)C[C@H]2C)c1 9860428 FCWZYTHYXWTIBQ-YHYVQYDKSA-N 484.647 3.026 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2O1 9885641 JISREIKFVOPHSD-UHFFFAOYSA-N 452.507 3.385 0 40 JGAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9949521 YFKYNMSFQJDFFQ-OAHLLOKOSA-N 485.566 3.048 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc(Cl)c3Cl)CC2)c(C)c1 9986434 ACTGQPJKMGYAML-UHFFFAOYSA-N 485.389 3.300 0 40 JGAB CCn1c(-c2ccc(Br)cc2)cnc1S[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 10085336 WLMJMCLTSYIFKZ-CZUORRHYSA-N 486.457 3.459 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(Cl)cc2)cc1OC 10450139 VYXNMEVNFSRPMQ-UHFFFAOYSA-N 496.029 3.155 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccccc1Br 11069058 NLPKMANXWQENRH-AWEZNQCLSA-N 459.344 3.083 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cnc(SC)n1-c1ccc(F)cc1 12520821 JUKJSEOTHDMCEY-UHFFFAOYSA-N 464.544 3.245 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1 12536258 DYQQQAZZHIVOAU-UHFFFAOYSA-N 487.603 3.336 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c1 12561661 BMQFUOKSLTXKMH-JOCHJYFZSA-N 451.523 3.000 0 40 JGAB Cc1nc(SCC(=O)c2cc(C)n(-c3nccs3)c2C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 12592548 DJQROSSJEFOGNM-UHFFFAOYSA-N 498.634 3.294 0 40 JGAB CCNC(=O)NC(=O)[C@H](C)Nc1ccc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12605070 XYABRAMXFVXFOE-ZDUSSCGKSA-N 472.489 3.461 0 40 JGAB CN(C)Cc1cccc(CNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 12751763 BVDOKHCKZBUXHE-NRFANRHFSA-N 494.455 3.370 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1 12761215 PUKUQTGNPJJVBG-UHFFFAOYSA-N 474.439 3.279 0 40 JGAB CCN(Cc1cccc(F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12764177 NLUUZCHLAPXGNT-UHFFFAOYSA-N 462.543 3.046 0 40 JGAB CC[C@@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)NC(C)(C)C)c3ccccc3n12 13085880 CMMBPIFTCZEOGH-MRXNPFEDSA-N 456.616 3.482 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2O1 13128673 ZYTFOFMBVXVWHZ-UZLBHIALSA-N 450.564 3.016 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccccc3[C@@H](C)CC)C2)c(=O)[nH]c1=O 14669832 SDDILAGKBVJZTR-OALUTQOASA-N 497.640 3.475 0 40 JGAB COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)cc(Cl)c1OC 14773374 UIXKZQSECNNSPL-GQCTYLIASA-N 461.898 3.044 0 40 JGAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCCN1CCOCC1 16042376 BODUHVQGQAWZQY-CLJLJLNGSA-N 486.616 3.160 0 40 JGAB biogenic O=C(COC(=O)c1ccccc1Br)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 16050812 RIRDTAOSYDUWTO-UHFFFAOYSA-N 481.368 3.419 0 40 JGAB Cc1ccc(CN(C)C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c1 20057126 NZASHQXZJXCWPB-UHFFFAOYSA-N 494.661 3.486 0 40 JGAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(Cc2cccc3ccccc23)CC1 22201124 SIXPJPDQWVMYOV-UHFFFAOYSA-N 464.620 3.373 0 40 JGAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2ccccc2)CC1 22560432 UPFAUAIUEMDSKP-UHFFFAOYSA-N 456.340 3.174 0 40 JGAB Cc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 23224176 JIXJZBYTRKSGGB-UHFFFAOYSA-N 457.596 3.187 0 40 JGAB O=C(CCCCc1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23817793 OZHQHEGCUBWEBF-UHFFFAOYSA-N 467.620 3.423 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 24832881 YGMRNDKYAQSNBB-CQSZACIVSA-N 473.378 3.098 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)CC2)cc1 24975940 NCFLWLNBYBXCDK-UHFFFAOYSA-N 473.614 3.269 0 40 JGAB COC(=O)c1cc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cn1C 24992510 FLLBSCMLFQOCQU-HSZRJFAPSA-N 469.563 3.477 0 40 JGAB COc1ccc([C@H](CNC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1 27671074 FRIDGIPARZOHAQ-SANMLTNESA-N 473.573 3.282 0 40 JGAB COc1cc(/C=C2\NC(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)N1CCCC1 30277704 WVXXFLNNMVGYAG-ATVHPVEESA-N 455.511 3.098 0 40 JGAB Cc1cc(SCC(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087691 MEBPHGRAPWGQKO-UHFFFAOYSA-N 457.577 3.295 0 40 JGAB Cc1ccc(NC(=O)NC[C@H](C)Cn2cccn2)cc1NC(=O)NC[C@@H](C)Cn1cccn1 40149983 MJSIQBWDEGQMQE-ZWKOTPCHSA-N 452.563 3.304 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)NCc1ccc(Cl)cc1 40477163 NUFLBWAHRDSIHD-UHFFFAOYSA-N 476.846 3.025 0 40 JGAB CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1 57985198 PXZSKDXFLOXXKX-UHFFFAOYSA-N 467.956 3.023 0 40 JGAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccs2)cc1 67896696 LACXBBKVFHKODU-AUSIDOKSSA-N 452.532 3.470 0 40 JGAB biogenic,in-vitro CN(CC(=O)N1CCC(NC(=O)CCc2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 72280549 KMFBYBGHSOFFGO-UHFFFAOYSA-N 493.629 3.200 0 40 JGAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCc3cnn(-c4ccccc4)c3)cc2)c1C 104969877 LXXYDIIZJQYXSP-SLEBQGDGSA-N 465.535 3.271 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222435338 JBDAMODNGRIMNL-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222482154 LGLIBXRQQFHNQK-NRFANRHFSA-N 489.638 3.102 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222630926 JWBXLFFZQWQXMS-AWEZNQCLSA-N 467.385 3.492 0 40 JGAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 222811915 WJCFNWKZTIHWAR-UHFFFAOYSA-N 452.945 3.321 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(OC)cc(OC)c1 223020405 HPACJGDYNBMIGK-OAHLLOKOSA-N 479.371 3.399 0 40 JGAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223166561 VAINGTJQIODXKX-RPWUZVMVSA-N 492.601 3.433 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)sc2c1CCCC2 224439229 ARZYXTHHIXPQIF-LLVKDONJSA-N 472.535 3.485 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225055779 AOFSBMNCFBNPMI-HXUWFJFHSA-N 473.639 3.001 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)Cc1ccccc1Cl 225078439 LVHXVQVANQSPTF-UHFFFAOYSA-N 475.954 3.263 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225461688 GNCLHDMQMRTJDI-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1Cl 225519640 OTULNGVBPGRRKD-OAHLLOKOSA-N 450.944 3.474 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cccc(OC)c3)S(C)(=O)=O)s2)cc1 225639776 WOYQFVGIGLXWBR-CYBMUJFWSA-N 462.553 3.016 0 40 JGAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226082227 XJERFJMIISFWOR-LJQANCHMSA-N 473.570 3.030 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1 248342216 XTTCLIVISRVZBY-LUCIHVKJSA-N 451.910 3.088 0 40 JGAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 257224268 FBALUWFXEAYAQJ-KRWDZBQOSA-N 454.958 3.384 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260863465 CCNPTGKJDFVYOL-WOJBJXKFSA-N 489.638 3.183 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)Nc1ccc(Br)c(Cl)c1 408645027 JMIHIXMBGPHLGE-LLVKDONJSA-N 455.692 3.226 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)no1 408658747 IMYZFRWZOGGBLF-ZKTOBRONSA-N 499.523 3.708 0 40 JGAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1 408693248 LCESAVGFRYJQRG-UHFFFAOYSA-N 452.916 3.172 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409060553 ULXGBFVGLREXCD-GXTRAYHQSA-O 462.501 3.249 0 40 JGAB COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)C2=O)cc1 524729951 PEQOBKZQNKHKMP-AUQUEVEYSA-N 492.620 3.322 0 40 JGAB biogenic Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1NC(=O)c1cccs1 2712455 SQURNVFYJUMQJN-UHFFFAOYSA-N 469.470 3.416 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1 3372753 PGXABSNOTHSZDN-OAHLLOKOSA-N 460.442 3.462 0 40 JGAB CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C 3498652 GUBQKYVXGJJVGT-UHFFFAOYSA-N 489.579 3.425 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OCC)cc2)cc1 9013734 RTAIURIFKJGKRL-UHFFFAOYSA-N 459.506 3.140 0 40 JGAB C[C@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccnc1 9157801 SJONIGQPPJYAHT-JXFKEZNVSA-N 465.579 3.385 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)C2CCCCC2)cc1Cl 9191327 YHMXDZNTNIXZPV-UHFFFAOYSA-N 451.976 3.383 0 40 JGAB O=c1[nH]c(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)nc2sc3c(c12)CCCC3 9244607 DIFGHPOSSRXLCM-UHFFFAOYSA-N 462.622 3.335 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 9245865 WCKFPXJFENVKIY-MRXNPFEDSA-N 474.608 3.112 0 40 JGAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9263853 SZWRWJGMZQJTHF-UHFFFAOYSA-N 480.594 3.415 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4nnc(CC(C)C)s4)CC3)CC2=O)cc1 9426618 NIQJWOQYLGTOFZ-GOSISDBHSA-N 469.611 3.275 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 9467248 DUEFISWFQHLJTK-BXUGYJKXSA-N 466.534 3.010 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CCN(C(=O)c2ccco2)CC1 9533569 DESPZOIFYMVGLC-UHFFFAOYSA-N 459.568 3.335 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccccc1Cl 9578377 SHORHYYABXIHQT-UHFFFAOYSA-N 480.981 3.159 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)N(C)C)cc1 9613072 SLEZRUPRYHGPTI-JXQFQVJHSA-N 473.639 3.395 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(C(C)(C)C)cc3)CC2)cc1 9676873 SLXASXQYUBRUTP-UHFFFAOYSA-N 460.596 3.341 0 40 JGAB O=C(c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9711829 ALIPPEKZULDAOW-UHFFFAOYSA-N 452.532 3.148 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)ncnc32)c1 9850696 JFLXHSGCBDCEEU-UHFFFAOYSA-N 471.565 3.479 0 40 JGAB O=C(NCCc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9867915 FXXIBJYUMQQRBG-UHFFFAOYSA-N 486.819 3.361 0 40 JGAB COc1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 9955271 DNULZZIAGNQNIA-UHFFFAOYSA-N 494.997 3.433 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(F)cc1 12559849 FUMGUFXAAOTNAZ-OAQYLSRUSA-N 474.533 3.005 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1 12566949 GHGDHTRCXOSVPF-UHFFFAOYSA-N 474.579 3.001 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)C1=O 12569313 UQRPIHCHMUSYFR-RUZDIDTESA-N 487.541 3.014 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)c1 12656344 BSPGDURGXNZZMW-UHFFFAOYSA-N 495.030 3.074 0 40 JGAB C[C@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)C1 12713597 BWICEMGISGMMBC-BXKMTCNYSA-N 472.549 3.155 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2cc3c(cc2OC)C[C@H](C)O3)NC(=O)N[C@@H]1c1ccc(C)o1 12773693 ZTFDBPGNAYQPOR-QPHPDOBWSA-N 496.516 3.348 0 40 JGAB CCOC(=O)Cc1nnc(SCC(=O)c2ccc(OC)cc2OC)n1Cc1ccccc1 12849739 PUAHLJULHCBLHN-UHFFFAOYSA-N 455.536 3.424 0 40 JGAB COc1cc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC 12913414 QDJSEIIUJHMOOR-UHFFFAOYSA-N 468.476 3.277 0 40 JGAB Cc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1S(=O)(=O)N(C)C 12977522 ILBWKNSONMUNAV-UHFFFAOYSA-N 461.609 3.212 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 13128265 GXXTZLONVSAUJY-UHFFFAOYSA-N 488.573 3.058 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1 13164158 AINOAZDXMHSJSV-UHFFFAOYSA-N 497.602 3.352 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCCc1ccccc1 13501592 XQHLNEDFIKNPHE-UHFFFAOYSA-N 454.527 3.393 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3F)CC2)cc1OC 13505085 HRPOHACBYOVETQ-XMMPIXPASA-N 478.528 3.382 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CC[C@H]1NC(=O)NC1=O 14118903 AHFNSQXLBPHHIM-LJQANCHMSA-N 451.914 3.139 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCc1ccccc1F 14161006 LHSICJQTNBQXDK-UHFFFAOYSA-N 490.582 3.459 0 40 JGAB CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C(=O)OCC)c1C 14195946 AVHOGYMWDHPVKC-UHFFFAOYSA-N 477.558 3.310 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cc(Cl)ccc1Cl 15153273 GYANCUWYHCQMAF-ZDUSSCGKSA-N 487.361 3.198 0 40 JGAB C[C@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 15320405 PZRKRIYAPBIAMG-IUGKFOFLSA-N 455.489 3.365 0 40 JGAB C[C@H](C(=O)c1ccc2c(c1)CCC2)n1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21 16322521 OBRKGBUGCRNNBS-OAHLLOKOSA-N 472.588 3.017 0 40 JGAB CN(C)[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 16599078 OZGFZBULDRRLJB-DEOSSOPVSA-N 497.665 3.100 0 40 JGAB Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1S(=O)(=O)N1CCCCCC1 18115583 JZIBYLKHFCXWCN-UHFFFAOYSA-N 457.552 3.496 0 40 JGAB CCN(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930388 BUDVVMQPMJLOHZ-CQSZACIVSA-N 470.975 3.254 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCc4ccccn4)c3c2)cc1 21773562 ABAWLNBREITHKA-UHFFFAOYSA-N 492.557 3.095 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc3c(c1)OCO3)C2)Nc1ccc(F)c(F)c1 21810255 XCJUWUKFSSKAOL-UHFFFAOYSA-N 486.500 3.478 0 40 JGAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 23733970 BFKZIMIXWOWSAP-CALCHBBNSA-N 464.559 3.295 0 40 JGAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1 27770175 TVPAYWIDLAONDM-UHFFFAOYSA-N 455.511 3.295 0 40 JGAB CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 28491394 WEBQEBJQGBZSKM-UHFFFAOYSA-N 456.351 3.099 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2c(C)cccc2C)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640078 KTDSHDOEPFEFJU-WMZOPIPTSA-N 459.593 3.026 0 40 JGAB CCOCCCN1C(=O)C(=O)N(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)C1=O 32667931 OFWGXYGNEWWPDG-UHFFFAOYSA-N 497.573 3.014 0 40 JGAB O=C(NCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(Cl)cc1 32808568 VKGZNEOMAOHUCB-UHFFFAOYSA-N 475.998 3.224 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccnc3)c(OC)c2)cc1NC(C)=O 32833733 AMTBXNUJLDRHHF-UHFFFAOYSA-N 470.507 3.110 0 40 JGAB O=C(OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@H]1CCCN1C(=O)c1ccco1 32837654 DXRPDIIERLQXBP-HXUWFJFHSA-N 461.449 3.466 0 40 JGAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCN(C(=O)c2ccccc2)CC1 33039556 UHWYALIEQKBAMI-SFHVURJKSA-N 490.526 3.327 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1CC 33596229 DWDFPUQZYQCXOX-UHFFFAOYSA-N 483.594 3.409 0 40 JGAB C[C@@H](c1nnc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 37183544 JSBMVHCJRXXVOT-INIZCTEOSA-N 488.541 3.105 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38855684 VVRBDXIHUBAHBO-VLIAUNLRSA-N 479.986 3.424 0 40 JGAB CN(c1ccc(OC(=O)c2ccc(=O)[nH]c2)cc1)S(=O)(=O)c1ccc(Br)cc1 40059702 CDTKMRGMMDWSJA-UHFFFAOYSA-N 463.309 3.182 0 40 JGAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1OC 49002433 HVZZKEJELCCVLE-UHFFFAOYSA-N 450.426 3.360 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c1cccs1 49590324 WXQBRRLNWBXPLO-CYBMUJFWSA-N 466.943 3.450 0 40 JGAB CCN(C(=O)Cn1nc2cc(C)nc(N3CCc4ccccc4C3)n2c1=O)c1cccc(C)c1 57505733 FLPBAAXXHCTRAF-UHFFFAOYSA-N 456.550 3.124 0 40 JGAB COc1ccc([C@@H](CNC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)N2CCCC2)cc1 62370336 JLWCKBFGBQURRB-RUZDIDTESA-N 493.652 3.415 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccnc(F)c3)ccc2N2CCOCC2)cc1 62577381 GDGDNQLLLQIWPM-UHFFFAOYSA-N 486.525 3.119 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 84487291 QYSKXQQJAZUBKG-RUZDIDTESA-N 472.630 3.113 0 40 JGAB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCC[C@@H](c3nnc(-c4ccsc4)o3)C1)CS2 96119096 LGRFZJLQSYTDSC-GDBMZVCRSA-N 457.581 3.415 0 40 JGAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccncc4)cc32)n1 96156391 WCPKPOMVMMPJMQ-OAQYLSRUSA-N 467.533 3.371 0 40 JGAB COc1cccc(NC(=O)c2ccc3nnc([C@H]4CN(Cc5ccccc5)CCN4C)n3c2)c1 96156641 LVTYFEDWGQWBPT-HSZRJFAPSA-N 456.550 3.479 0 40 JGAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(C)c2c1C 100821318 XZMCLOHOCLDGPS-YWODRAIWSA-N 473.620 3.396 0 40 JGAB O=C(c1ccccc1)C1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 101010358 ASOFGXIWESKJEW-LUKWVAJMSA-N 464.477 3.111 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 102189820 PCDPFNSHIIWTSM-ROUUACIJSA-N 482.920 3.228 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 103118025 FVNNKBFCBJZFDR-YTFSRNRJSA-N 492.478 3.168 0 40 JGAB Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223806366 GAALBLVLJGKOHX-IBGZPJMESA-N 497.617 3.006 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 224275573 SDVXWOAICBUKJN-UHFFFAOYSA-N 453.358 3.042 0 40 JGAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225009599 JNABMNXGUCMUQD-OAHLLOKOSA-N 471.501 3.335 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225011935 YKIQJWLQDCUESK-FQEVSTJZSA-N 482.002 3.369 0 40 JGAB COC(=O)Cc1ccc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 225228295 STKIEZOSOGGDAU-UHFFFAOYSA-N 487.622 3.379 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225460627 OCGKIPMPJRGFOF-KRWDZBQOSA-N 466.003 3.048 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230399 QPSDGQWNXJKTCR-IDIXZGLXSA-N 494.544 3.068 0 40 JGAB COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3ccccc3OC)CC2)cc1OC 253396730 FADPQZMDWOFKSM-INIZCTEOSA-N 467.522 3.383 0 40 JGAB biogenic,in-vitro CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253487246 HHWNPUAJLUNFAP-MHTWAQMVSA-N 497.429 3.228 0 40 JGAB CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 256055319 BSDFPSBJNSPSNH-ZDLGFXPLSA-N 490.463 3.134 0 40 JGAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1ccc(Cl)c(N2CCOCC2)c1 257261968 LJMNOEJXOFAQPW-JOCHJYFZSA-N 457.958 3.231 0 40 JGAB CN(C[C@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1 257298426 RLOBPRBUGZDEMA-HXUWFJFHSA-N 451.424 3.219 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1 257328513 XFYLPISSTAMLCV-FTJBHMTQSA-N 472.589 3.024 0 40 JGAB CN([C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O 260773010 YMBCJDLXXJLZHV-QHCPKHFHSA-N 465.575 3.230 0 40 JGAB Cc1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 408547580 ZYROJOVJPOKSDY-UHFFFAOYSA-N 483.377 3.196 0 40 JGAB CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)N(CC(=O)OC)C2=S)cc1 409061987 LBLQZCYREXQJBH-YVLHZVERSA-N 456.520 3.119 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)c1 409169514 RIJUZTUEJRRTGO-UHFFFAOYSA-N 488.639 3.438 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 633803 IRWAKPHYKBXHSV-UHFFFAOYSA-N 457.987 3.488 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2ccc(C)cc2[nH]c1=O 885322 ZAZQTMHXHFZPLX-UHFFFAOYSA-N 452.580 3.384 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C)cc1)oc1ccccc12 2617118 OMMSTSOZGIYTSL-UHFFFAOYSA-N 482.514 3.363 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1 2639959 WTEHVGDKZYOTCL-UHFFFAOYSA-N 474.517 3.338 0 40 JGAB O=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1cc(=O)n2cc(Br)ccc2n1 3411210 VRICPXQZJPHELX-HNNXBMFYSA-N 460.309 3.003 0 40 JGAB CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC 4291111 BIXSAKBUBFOKFD-OAQYLSRUSA-N 450.499 3.407 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 4388803 HDYKSGDSTLIGMB-AONNBLCTSA-N 469.607 3.163 0 40 JGAB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)Cc4ccccc4)CO[C@H]23)cc1 5412990 WNZVDSLOECABMM-DXBBTUNJSA-N 460.552 3.013 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 8398749 DRBHAJZXDXQYFW-MDJDJJJFSA-N 490.581 3.481 0 40 JGAB COc1ccc(CN(C[C@@H]2CCCO2)C(=O)CN2C(=O)[C@H](C)Oc3ccc(C)cc32)cc1OC 8677270 OLJLWZLGVAGWBA-ICSRJNTNSA-N 468.550 3.334 0 40 JGAB O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8735055 SPNDUBYROJQATF-UHFFFAOYSA-N 472.950 3.082 0 40 JGAB O=C1N[C@H]2CCCC[C@H]2N(C(=O)Nc2ccccc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 8974893 ZPUUSPIZIKIGNT-VXNXHJTFSA-N 475.593 3.069 0 40 JGAB O=C(CCC(=O)c1ccc(Cl)s1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8988571 BSJAFZQETQOHBN-UHFFFAOYSA-N 460.936 3.163 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCSc2ccccc21 9209326 UODSEAZIUZEQJD-UHFFFAOYSA-N 491.635 3.047 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)cc1 9215579 IEBMDBGXQFLYAN-WSOYEBOPSA-N 478.508 3.407 0 40 JGAB COc1cc([C@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 9253139 CWQQYZYFSHHMHR-HSZRJFAPSA-N 461.518 3.275 0 40 JGAB COc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(C)C(=O)[C@H]1S(=O)(=O)c1ccc(Br)cc1 9407632 GODHHKGSQCRJPA-IMFGXOCKSA-N 466.353 3.355 0 40 JGAB CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 9456939 LXKWBQWYMFXIJF-UHFFFAOYSA-N 458.349 3.425 0 40 JGAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1 9519030 ITRSXOSYTFKGEB-UHFFFAOYSA-N 494.393 3.160 0 40 JGAB COc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nc3c(c2=O)SCC3)c1 9603030 ZBJIGOWEGCFIFU-UHFFFAOYSA-N 453.589 3.340 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1 9625973 KHJLHIQLPGLSQN-FQEVSTJZSA-N 459.612 3.205 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCN(c2ccccn2)CC1 9643381 PJBNDPMYGPOAKE-UHFFFAOYSA-N 471.590 3.224 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 9760924 HRIXCWNGKREIEN-IYBDPMFKSA-N 451.614 3.167 0 40 JGAB Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 9860655 VIVXTOMDADCMML-RTBURBONSA-N 464.012 3.301 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2cccc3ccccc23)cc1 9882809 OPWCDCFANBOQKQ-GOSISDBHSA-N 482.606 3.424 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc(N(C)C)cc1 9963752 CIRRWZATJRUALB-MRXNPFEDSA-N 471.535 3.008 0 40 JGAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 11997516 NHNXUMIXRQCSFY-UHFFFAOYSA-N 468.862 3.226 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12497925 MFLATSYKHRFGFA-CMCWBKRRSA-N 470.547 3.071 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)CC2)c(C)c1 12519826 DTCQEXAKARGOPF-QHCPKHFHSA-N 484.597 3.483 0 40 JGAB C[C@H]1CN(Cc2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)C[C@H](C)O1 12727568 LUWYODLXBMECKY-HOTGVXAUSA-N 460.575 3.382 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C 13028490 XDDCQKCLGVENFB-KUHUBIRLSA-N 465.535 3.184 0 40 JGAB O=C(c1cc2ccc(F)cc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13163528 NHTCXFUANHVVCT-UHFFFAOYSA-N 476.551 3.348 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccc(OC)cc1 13497483 ORWIITARQABYDA-RUZDIDTESA-N 491.523 3.434 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508766 UKJQDGAVVLKXFH-RUZDIDTESA-N 475.524 3.103 0 40 JGAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 13728783 XGXOQFOUWJWDSP-UHFFFAOYSA-N 469.592 3.028 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)c3cc4c(C)nn(CC(C)C)c4s3)C2=O)c1 14067900 IQEWWBVKUIXJOB-QFIPXVFZSA-N 455.540 3.183 0 40 JGAB COc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(C(=O)C3CC3)CC2)cc1OC 14083743 KVIOKOZLBFTLGD-UHFFFAOYSA-N 483.590 3.129 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)c(C)c1 15350929 XYNRYYZJSUBGBR-UHFFFAOYSA-N 491.613 3.479 0 40 JGAB O=C(Cn1c(=O)oc2cc(Br)ccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 16428294 YSEWRJFNRVEXFQ-UHFFFAOYSA-N 494.367 3.170 0 40 JGAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 16689735 MDBKMUXYMSBVQT-NRFANRHFSA-N 475.586 3.439 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992820 KWSFDPKBNJNWIZ-KRWDZBQOSA-N 454.552 3.011 0 40 JGAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)NC(=O)NC1CCCCC1 19357851 FXJLAQCCDIPIFW-INIZCTEOSA-N 468.554 3.217 0 40 JGAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Br)cc2)N1CCN1CCOCC1 20219676 QRTUVEMIQXXAMU-FQEVSTJZSA-N 469.335 3.433 0 40 JGAB Cc1cccc(O[C@H](C)C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 21884402 PPQSUPABSYJCLO-GOSISDBHSA-N 475.574 3.243 0 40 JGAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1c(C)nc2sccn12 23141480 URGIFYCROHPPPM-UHFFFAOYSA-N 467.624 3.424 0 40 JGAB Cc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)sc2n1 23761594 JDOOLFSRNFJUHZ-UHFFFAOYSA-N 487.651 3.014 0 40 JGAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)n(-c2ccccc2C)n1 29266035 YQLMDOADHCFQRI-UHFFFAOYSA-N 463.563 3.312 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cn4cncn4)cc3)cc2)C1 32809134 GVBSSEGHCCQJCP-HDICACEKSA-N 453.568 3.245 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C[C@@H](O)COc1ccc(Cl)cc1 32879184 MRYAMQVWZRZNHL-OFNKIYASSA-N 454.958 3.055 0 40 JGAB Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 32912103 KCOIHDLOKFKBHC-UHFFFAOYSA-N 452.580 3.328 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4cccc(C(=O)O)c4)c3)C2=O)o1 33726488 POYRUQMRGLPGOW-NDENLUEZSA-N 476.441 3.436 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(C)cc(Br)c2O)cc1 40151803 UJTPANYPTBHUBN-UHFFFAOYSA-N 455.374 3.424 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1OC 44839608 CJEGXUYOVPLIGJ-UHFFFAOYSA-N 459.502 3.062 0 40 JGAB CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)nc12 49009182 IZVIAHGUIUOEJV-UHFFFAOYSA-N 492.580 3.093 0 40 JGAB O=C1CN(CCc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408700 SLRHGNAZRFCBLF-RBUKOAKNSA-N 483.815 3.159 0 40 JGAB O=C1C[C@H](c2ccccc2)N(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CCN1 62566765 BJXIVSMOHNKXNX-RUZDIDTESA-N 482.584 3.283 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1 62734762 DEDWBFZIIDKPKW-UHFFFAOYSA-N 482.588 3.439 0 40 JGAB COc1cc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c(OC)cc1Cl 64988718 YTZRDASCFAMXDO-KRWDZBQOSA-N 454.932 3.221 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)N1CCN(c2ccc(F)cc2)CC1 67218160 SZDCVNFBWYGHDF-UHFFFAOYSA-N 498.967 3.355 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)c1 67219113 NYKLFNYIEOEYSN-UHFFFAOYSA-N 483.488 3.119 0 40 JGAB CC(C)(C)NC[C@H](O)c1ccc(O)c(Cc2cc([C@@H](O)CNC(C)(C)C)cc(CO)c2O)c1 77270667 YGTPUUFMIIQKAR-GOTSBHOMSA-N 460.615 3.024 0 40 JGAB in-vitro Cc1cc(OCC(N)=O)ccc1NC(=O)N(CCN(C)C)Cc1ccc(C(F)(F)F)cc1 78702887 AUBAEDRTAXTTJZ-UHFFFAOYSA-N 452.477 3.474 0 40 JGAB COc1ccc2cc([C@@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 96230720 YOCXYVVSINXPIX-YJYMSZOUSA-N 470.551 3.344 0 40 JGAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1 100207811 XYXLTWURYCPFPF-QSNWEANLSA-N 470.298 3.019 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1 100219398 HCXQBWMRGSQIOP-QFIPXVFZSA-N 453.514 3.141 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Cl)cc3Cl)C2=O)cc1 101166239 HZUZEYLUVMJUTD-MSOLQXFVSA-N 462.293 3.324 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136558565 HGDVFAXCFUISMF-MZKRTTBSSA-N 474.536 3.366 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222838251 QVWJMBXMCUPMDI-QHCPKHFHSA-N 479.577 3.403 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222960027 LNSRSTOVIABAEB-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222980509 SBPYRTNFCZOAOZ-INIZCTEOSA-N 499.555 3.204 0 40 JGAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCCC2 223111753 TVLOIRCXXPVJGK-XMMPIXPASA-N 455.624 3.383 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223576459 YNOHASFCSNRHSD-QFIPXVFZSA-N 473.639 3.485 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc(I)cc1 223772227 PSWJFTHVIWKTSC-UHFFFAOYSA-N 492.766 3.070 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cccc(OC)c3)cc2)cc1 223921957 VHZIKIFKGQSNII-UHFFFAOYSA-N 470.547 3.338 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224281199 YMAKDZKONICEBD-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 225111511 YIPASSJJOYEGKX-SFHVURJKSA-N 458.565 3.463 0 40 JGAB COc1cc(-c2nc3sc(=Cc4ccc(Br)cc4)c(=O)n3n2)cc(OC)c1OC 254379037 KNGVHBMYGGZYNI-UHFFFAOYSA-N 474.336 3.154 0 40 JGAB NCCNC(=O)N1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 257208833 BNTKSYQCEISLQF-QGZVFWFLSA-N 470.574 3.247 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260911689 FWJKRBTWXNSKAB-KNQAVFIVSA-N 491.629 3.356 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260959595 KVENYAOKWXQMMQ-YADHBBJMSA-N 487.666 3.444 0 40 JGAB COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1Cl 408614298 ANYQFOWLUPMGBF-UHFFFAOYSA-N 466.003 3.080 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 408623636 YKUAMKHZXOIJLB-UHFFFAOYSA-N 485.528 3.137 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408654558 GBFXMXVTBPEAAJ-GEQRKYNNSA-N 486.524 3.274 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NCc1ccccc1 408675636 KAQKDSDITJLKTI-UHFFFAOYSA-N 454.504 3.197 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)cc1OC 408681671 IDKOEQGABYNNON-UHFFFAOYSA-N 476.595 3.296 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409092487 YYYPIJMAXVOZRF-ITICKHJUSA-N 455.967 3.350 0 40 JGAB CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 409242700 SLQJFGKWLHQHCL-UHFFFAOYSA-N 450.601 3.032 0 40 JGAB CC(C)(C(=O)NCCCN1CCOCC1)N(CCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1 575443696 IAXDEDGAOWFQGF-UHFFFAOYSA-N 490.648 3.399 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C3CCOCC3)CCO2)C1=O 643556324 KUAKDOLCVVODDV-HHHXNRCGSA-N 472.626 3.445 0 40 JGAB COc1cc2cc(CN(CCN(C)C)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 896109 FNHMVMVTPDORPV-UHFFFAOYSA-N 458.559 3.445 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c(c2=O)SCC3)cc1 2719881 NGPZLGQBZBMHAU-UHFFFAOYSA-N 461.594 3.170 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3282008 XOMSJFFVVAXVSN-DEOSSOPVSA-N 455.514 3.369 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 8693001 HWDZSGPSTLYIQY-IBGZPJMESA-N 468.604 3.218 0 40 JGAB COc1cccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)c2Cl)c1 8824670 ZNWULYTVFGCPBG-ZHACJKMWSA-N 494.935 3.444 0 40 JGAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8901838 XYSXHDHGOLOIDS-UHFFFAOYSA-N 457.552 3.006 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)nnc2N2CCOCC2)c1 9468638 SIIPXPNPJRRGPZ-SFHVURJKSA-N 492.605 3.268 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(c4ccccc4O)CC3)nc3ccccc32)cc1 9469485 XSMKBEUWGYEKAM-UHFFFAOYSA-N 484.556 3.381 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc(-n2cncn2)cc1 9593561 FSNKZWRQASSKNT-INIZCTEOSA-N 461.551 3.223 0 40 JGAB Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc3c(c2c1=O)CCCC3 9608123 UXWWQSMCFXUXOY-UHFFFAOYSA-N 474.633 3.254 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 9633049 SLADWHMAGDIXRP-QFIPXVFZSA-N 496.589 3.133 0 40 JGAB Cc1c(NS(=O)(=O)c2ccc(C(=O)NCCc3cccs3)cc2)c(=O)n(-c2ccccc2)n1C 9730054 XBIHYRHFRSYZEV-UHFFFAOYSA-N 496.614 3.319 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 9910176 DCYTZARWJSJIQS-SFHVURJKSA-N 480.590 3.148 0 40 JGAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 10050408 YWRJZVHVELOREU-UHFFFAOYSA-N 492.951 3.175 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2)n2nnnc2N1 10231987 XHLXAYPJAQGZGY-INIZCTEOSA-N 474.702 3.414 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1N 12474141 OSBSNFLFEDKPLP-OAQYLSRUSA-N 493.589 3.367 0 40 JGAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)ccc1N1CCCC1 12556390 UFSBHIXSHNCGLT-UHFFFAOYSA-N 477.030 3.194 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12716202 BDQUQYDDUUYMQK-FQEVSTJZSA-N 454.531 3.262 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OC)c(OC)c1OC 12773977 ORKUVDPBKGLNGS-UHFFFAOYSA-N 464.540 3.148 0 40 JGAB COC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2ccccc2c1=O 12787625 RXZRERGRPKYGCO-ZDUSSCGKSA-N 486.619 3.374 0 40 JGAB Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)[C@]1(C)CC(=O)N=C2C=CC(Cl)=CN21 12880704 SNLNAWJVKGKDKJ-DEOSSOPVSA-N 454.958 3.426 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)CCCn2c(=O)oc3ccccc32)cc1OCC 12881222 OWCGKSNPOWFDGZ-UHFFFAOYSA-N 455.511 3.269 0 40 JGAB CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 12884022 AWHFYSBANOKGMC-GMNCBBECSA-N 469.623 3.074 0 40 JGAB biogenic CNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(OC)c(OC)cc2[nH]c1=O 13086053 RCTDOMVZXAQCNY-QFIPXVFZSA-N 469.563 3.014 0 40 JGAB O=C(/C=C/c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13108897 IFNRQHWFZCARBN-UXBLZVDNSA-N 498.532 3.403 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)cc2)C1 13146514 XDZHUNLKJYDJMW-GASCZTMLSA-N 466.506 3.427 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500291 LCDSPGRPQDAAAV-NRFANRHFSA-N 456.591 3.250 0 40 JGAB CCC1=Nc2ccccc2N=C(NC(=O)CN2CCOCC2)[C@@H]1c1ccc(OC)c(OC)c1 14608127 JQPPVEGZEOFBFU-XMMPIXPASA-N 450.539 3.462 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2c2cc(OC)ccc2OC)sc(C(=O)NC)c1C 15518400 MGCIZYDUKGPMKI-KRWDZBQOSA-N 489.594 3.386 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959794 RDYSRHQUYXPDQM-YDXRHMNESA-N 495.579 3.215 0 40 JGAB biogenic COc1ccc(OC)c(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cc(C)n2)c1 17014022 OPOJBDSLBSPCCO-UHFFFAOYSA-N 470.551 3.212 0 40 JGAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 19424799 ITPYWEDWCJICJW-UHFFFAOYSA-N 474.955 3.211 0 40 JGAB S=C(NCCCN1CCN(CCCNC(=S)Nc2ccccc2)CC1)Nc1ccccc1 19690750 QJMGPHFZZKILHK-UHFFFAOYSA-N 470.712 3.357 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)N(C)C)c1 20244879 AUPAOYKPCZOWKP-UHFFFAOYSA-N 458.353 3.457 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cc(F)ccc2F)c1 20627159 WCVHDVMRVJAIMI-UHFFFAOYSA-N 470.475 3.281 0 40 JGAB NC(=O)N[C@H](CC(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1Cl 21136987 OFKFEGNUSCJESY-OAQYLSRUSA-N 457.958 3.464 0 40 JGAB COc1ccc(C=O)cc1CN1CC(=O)N(Cc2ccccc2)c2ccccc2S1(=O)=O 21658430 SOIUEQHPCWJZAU-UHFFFAOYSA-N 450.516 3.245 0 40 JGAB C[C@H](NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1)c1ccc2c(c1)OCCO2 22933373 SQKPWSYLZLKNLI-KRWDZBQOSA-N 452.580 3.063 0 40 JGAB COc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2)cc1 23909231 LTJSWNRSGRVMSZ-SANMLTNESA-N 487.556 3.432 0 40 JGAB COc1ccc(Nc2nc(CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cs2)cc1 23989870 UWTSBNATXIYGOP-UHFFFAOYSA-N 463.585 3.007 0 40 JGAB O=C(CN1CCN(C(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)CC1)Nc1cccc(F)c1 24146415 NHJIMOIFGDRQQE-UHFFFAOYSA-N 471.533 3.230 0 40 JGAB NC(=O)Nc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)cc1 25884977 STPKXQIGPBTCFL-UHFFFAOYSA-N 482.518 3.392 0 40 JGAB COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 29446606 JESDYIFJZJIRLN-UHFFFAOYSA-N 459.431 3.140 0 40 JGAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(C)=O)c1 32640055 IFJJFNYFZDYZGX-NHCUHLMSSA-N 471.604 3.165 0 40 JGAB CCOc1cccc2cc([C@H](C)NC(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)oc12 32802153 YSLLIGAIICBNAP-KRWDZBQOSA-N 487.578 3.413 0 40 JGAB COc1ccc(CCNC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)cc1OC 33088969 FDIYCFKQWPEXMF-UHFFFAOYSA-N 457.324 3.310 0 40 JGAB O=C(NC1CCCCC1)[C@H]1N(Cc2ccccc2)C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]21O3 33939808 TWXHXVRWGCMGNB-ZKNIRDGJSA-N 491.632 3.235 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1 35277979 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23864746 WNZUPHCZRDCVRV-UHFFFAOYSA-N 471.623 3.218 0 40 JGAB Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 26099685 IZGJSMKSBLRDBM-UHFFFAOYSA-N 454.596 3.029 0 40 JGAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1 30998892 UQCTZPVKRYAYCS-GFCCVEGCSA-N 491.791 3.433 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1cccc(Cl)c1)C2 32074456 SPVPHEKFELKJJJ-HNNXBMFYSA-N 487.965 3.031 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cc(C)ccc2C)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640226 QKHVNATXISZHEQ-HKUYNNGSSA-N 459.593 3.026 0 40 JGAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)c(F)c1 35373937 LYZSQUDXXBEWIW-UHFFFAOYSA-N 463.513 3.017 0 40 JGAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)c1C 39210981 LSIIRMBGDGCJNK-WZONZLPQSA-N 478.611 3.350 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(CCOc3ccc(F)cc3)CC2)cc1OCC 48331893 LHCLXRMLQAEXSO-UHFFFAOYSA-N 452.548 3.008 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(C(=O)c2ccoc2)CC1 62575490 ASJUPJBNDZSJPZ-JOCHJYFZSA-N 480.590 3.100 0 40 JGAB COc1cccc(CNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)c1 84459998 AJGFVPFMSAUKOK-IBGZPJMESA-N 453.568 3.013 0 40 JGAB O=C(NCCc1ccccc1)C1CCN(C(=O)[C@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 199404604 PYLGJDAILSQGMJ-VWLOTQADSA-N 489.547 3.009 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222482215 LGLIBXRQQFHNQK-OAQYLSRUSA-N 489.638 3.102 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222508796 JOBBPVLVVRIIJO-QGZVFWFLSA-N 488.009 3.423 0 40 JGAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223132202 OMNRXAWMCFKLTC-RPWUZVMVSA-N 463.607 3.186 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 223244325 FXATUZALLVVIGV-MRXNPFEDSA-N 471.535 3.011 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1ccc(Cl)cc1F 223846184 FHWQBVRKYQHRHM-UHFFFAOYSA-N 488.990 3.381 0 40 JGAB CCc1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224398836 PECPAPDJRNEFNV-IBGZPJMESA-N 460.596 3.386 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224876596 DKEFRAFTYCKXQK-SFHVURJKSA-N 495.592 3.455 0 40 JGAB CC1(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)CCN(C(=O)c2ccccc2)CC1 257247527 IZJKGLJKQIQYSE-NRFANRHFSA-N 460.578 3.294 0 40 JGAB Cc1ccc(F)cc1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257311227 UIMQZXDOJYFPJD-AREMUKBSSA-N 473.564 3.087 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260909080 QIFUTIMFWFVRHP-UXHICEINSA-N 459.612 3.093 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cc(Cl)ccc1Cl 408658916 RXKMHCRMOBCUCK-LBPRGKRZSA-N 484.723 3.322 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)s1 408679708 CWCSCEYETHFEKS-UHFFFAOYSA-N 455.334 3.126 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 409059328 WLZFODKKOIOTPO-QFBILLFUSA-N 473.643 3.397 0 40 JGAB CCCc1onc(C)c1C(=O)N1CC[C@]2(C1)c1cccn1-c1ncccc1N2CC(=O)NC(C)C 585107139 PWOGISRIAOUFSN-SANMLTNESA-N 476.581 3.207 0 40 JGAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCC[C@H]4C(=O)NCCO)CC3)n2)s1 585262664 PWZYZYRSHSZYLP-MOPGFXCFSA-N 471.627 3.211 0 40 JGAB Cc1nccn1CCCOc1cccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)c1 585273120 QVDNYSVLSZXWRC-AREMUKBSSA-N 469.557 3.442 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 585288150 XTOKNNFBZMCQOD-RNJDCESWSA-N 470.585 3.189 0 40 JGAB O=S(=O)(c1cccnc1)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 618256937 OIMNUFKTCZWMKL-UHFFFAOYSA-N 489.951 3.124 0 40 JGAB CCNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)sc2c1 1917481 SCZIVBJIYYGNFW-RMKNXTFCSA-N 477.564 3.272 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCN(c2ccccc2)CC1 2621624 HJVNEPQMFVIFLR-XMMPIXPASA-N 479.577 3.290 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 3319050 MEVVMFUEFBPGHW-UHFFFAOYSA-N 486.933 3.275 0 40 JGAB COc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 8612565 YNXOEQFZVNUPPB-MRXNPFEDSA-N 483.970 3.204 0 40 JGAB CC(C)CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 8900982 FHDMWNUOAJPZOU-OAHLLOKOSA-N 454.643 3.105 0 40 JGAB CCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9168331 SBIXDMAXZLRREC-OUKQBFOZSA-N 458.536 3.065 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9283512 UWXSWHWPJKDIMO-UHFFFAOYSA-N 499.568 3.084 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2)cc1 9309574 CKHZVADKXBOIQE-UHFFFAOYSA-N 495.586 3.321 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NCCc1ccc(F)cc1 9442744 BUNMHGDJFIWNIA-UHFFFAOYSA-N 460.461 3.138 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c(C)c1 9465464 FEGOFQAVDJJMIS-UHFFFAOYSA-N 488.591 3.105 0 40 JGAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(Cl)c2)cc1OC 9471391 GBKIGZUYSOKLOM-UHFFFAOYSA-N 465.897 3.013 0 40 JGAB CC(C)N(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)C(C)C 9519845 GQHZGQSQYUEIHO-UHFFFAOYSA-N 461.628 3.463 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1cnn(Cc2ccccc2)c1 9580575 UZJMUIVUCQWERF-HXUWFJFHSA-N 481.622 3.175 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1 9669589 YVSLTVPKTYQLDC-SFHVURJKSA-N 461.609 3.026 0 40 JGAB CN(C)C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccccc1 9795285 YOAIOMYADYARGB-OAQYLSRUSA-N 467.547 3.249 0 40 JGAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 10218109 YGAKWTSGYFXMCY-UHFFFAOYSA-N 479.961 3.143 0 40 JGAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11903862 FUDKGLODQUCWBP-XXBNENTESA-N 498.605 3.078 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CC[C@H](C)C2 12064240 PEOSBYCOIYOZAB-AWEZNQCLSA-N 461.609 3.269 0 40 JGAB CC(C)(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1 12482899 LTDAKQINLZYYCQ-SFTDATJTSA-N 453.631 3.070 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1)c1ccco1 12531522 AGOKKBUQMWGKHZ-HXUWFJFHSA-N 468.531 3.127 0 40 JGAB Cc1ccccc1-n1ccnc1SCC(=O)N(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C 12540191 XGECCXNLRMDWSN-LJQANCHMSA-N 487.651 3.104 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Nc1ccc2c(c1)OCCO2 12566157 VQTRRNRXHXVHNL-QFIPXVFZSA-N 490.512 3.477 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1 12581334 UXTDORCVZSYNKY-UHFFFAOYSA-N 492.509 3.414 0 40 JGAB CCOC(=O)C1=C(CSc2nccc(C(F)(F)F)n2)NC(=O)N[C@H]1c1ccc(OC)cc1 12764145 QCKCDRPIKSUBMQ-INIZCTEOSA-N 468.457 3.467 0 40 JGAB COCCCN(C(=O)c1sc2ccccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12772483 GDHADOGJUPKEHI-UHFFFAOYSA-N 464.975 3.326 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(=O)N2CCc3cc(OC)c(OC)cc3C2)C(C)C)c(OC)c1 12894848 JMOVQNFENLESPT-QHCPKHFHSA-N 471.554 3.452 0 40 JGAB biogenic CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)ccc1OC 13002003 JTNWERRCWJDDTC-UHFFFAOYSA-N 458.580 3.119 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13003976 BMPNJSFPTJISLS-UHFFFAOYSA-N 490.887 3.277 0 40 JGAB CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)NC(=O)N[C@@H]1C 13061516 OSJOQXCNXILRBC-GYCJOSAFSA-N 465.550 3.170 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 13649292 MDWCUICLGQUIJU-UHFFFAOYSA-N 455.330 3.031 0 40 JGAB Cn1c(CCNC(=O)c2ccc(Cl)nc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13726657 RXELVZYMXQZMTK-UHFFFAOYSA-N 469.954 3.395 0 40 JGAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 13959702 STLRUVMWVPYECK-PZDOZLBDSA-N 489.988 3.261 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 14086070 NUVAWPHVPCSKFW-UHFFFAOYSA-N 477.750 3.192 0 40 JGAB COc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC 14184585 QMBDHSSQKPKRBX-UHFFFAOYSA-N 451.445 3.119 0 40 JGAB O=C(CN1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1)N1CCOCC1 14241897 NPBVABRDMGRHLC-UHFFFAOYSA-N 473.602 3.492 0 40 JGAB O=C1N=C2NN=C(c3ccc(Br)cc3)CN2NC12c1ccccc1-c1ccccc12 16958556 WSEHWGRLZMPEOM-UHFFFAOYSA-N 458.319 3.383 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3ccccn3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992852 QELYFBZARHLBMT-IBGZPJMESA-N 491.573 3.100 0 40 JGAB CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)n1 17306859 NKTGVBUQOPIMJT-KBPBESRZSA-N 451.570 3.239 0 40 JGAB C[C@@H](OC(=O)c1cc(-c2ccco2)nc2c1cnn2Cc1ccc2c(c1)OCO2)C(=O)NC1CC1 19196238 JHRSADRJIRTYNG-CQSZACIVSA-N 474.473 3.292 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2)cc1C 20018158 PPNOYDZZPANYCY-KRWDZBQOSA-N 476.595 3.299 0 40 JGAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OCC 20044039 FHDISWORAZBOKK-UHFFFAOYSA-N 478.586 3.481 0 40 JGAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)cc3N2)cc1OC 20601926 XPRVNINOZFUJAL-JXXFODFXSA-N 479.503 3.481 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc2ccccc2c1)NCc1ccc(C(=O)N2CCCC2)cc1 25549729 BTCZKHPQCJRMAB-UHFFFAOYSA-N 479.602 3.451 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccccc1Br)SCC(=O)N2 31810387 KTOLGGDBGSSMTA-OAHLLOKOSA-N 456.329 3.384 0 40 JGAB CC(=O)N1CCN(C(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 32980194 LBALJEDVSMQNQN-UHFFFAOYSA-N 478.014 3.233 0 40 JGAB COc1cc(NC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)cc(OC)c1OC 33296751 VOQKFCADWVBHRX-UHFFFAOYSA-N 466.494 3.384 0 40 JGAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccn4)c(=O)n32)c1 33821588 DNUPNEIZDDSLFU-KZVLXBEFSA-N 482.565 3.278 0 40 JGAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(OC)c(OC)c4)c3N)c(C)o2)cc1 35527771 AXCDUPZDDVZMDL-UHFFFAOYSA-N 492.536 3.218 0 40 JGAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)COc4ccc5c(c4)OCO5)C3)cc2n1 57774646 OFMWXRNDQQZEIP-CYBMUJFWSA-N 462.428 3.434 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cc(C)ccc4C)CC3)nc2N)cc1Cl 67336097 HDOLCQKHGQUBQG-UHFFFAOYSA-N 488.013 3.497 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2 98063931 UWYBANXPZJSFDR-GOSISDBHSA-N 470.522 3.140 0 40 JGAB CSCC[C@H](C(=O)OCc1cc(=O)oc2cc(C)ccc12)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101795028 SNZNUHOJPHZRGJ-CEXWTWQISA-N 457.548 3.442 0 40 JGAB Cc1cs/c(=N\c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1CCc1ccccn1 102561116 PUQABGHEPOOBOU-FLFQWRMESA-N 479.027 3.402 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc(F)cc1 214283092 RBBJNMXAWIDARM-FYJGNVAPSA-N 486.521 3.308 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222392783 ZPHBSLLIAYQWOP-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222435491 TZWQVZSVYJLPIK-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COC(=O)c1cn(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc12 222637742 MRUBCAULKSOSHX-UHFFFAOYSA-N 472.519 3.086 0 40 JGAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2cccc(C)c2)no1)S(C)(=O)=O 224706243 IWWAHFIIEAOTJI-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(N2CCCCC2)cc1 224978978 GIKNPJGVFJWNKD-UHFFFAOYSA-N 487.622 3.278 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225064507 IIVZOEQYJLZVPY-VQTJNVASSA-N 459.612 3.093 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1OC 225134841 CTIVVHGPQGUORS-UHFFFAOYSA-N 464.594 3.390 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1cc(Cl)c(Cl)cc1Cl 225249048 AZVUTLIVXKBFCD-LLVKDONJSA-N 479.769 3.369 0 40 JGAB COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 226080208 CEPQLKSDFMIBMO-UHFFFAOYSA-N 452.960 3.421 0 40 JGAB O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1 245226467 YUWZFCHSBDVHMO-ICDZXHCJSA-N 496.502 3.497 0 40 JGAB CNc1nc([C@H]2CCCCN2C(=O)CCCN(C)c2ccccc2)nc2c1CCN(C(C)=O)C2 257277718 NZCOULAWRNDNSZ-HSZRJFAPSA-N 464.614 3.393 0 40 JGAB COC[C@H](C)NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408624943 UQRDNEQKGZFGOL-ZDUSSCGKSA-N 463.358 3.475 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)cc1 408651325 ATLOFIGAMMECJN-IBGZPJMESA-N 452.507 3.405 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408672383 WFQNDDKQIMAHSY-CYBMUJFWSA-N 464.305 3.487 0 40 JGAB CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(C)(=O)=O 408705503 HFGKYMOGPOOGHT-UHFFFAOYSA-N 473.595 3.112 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)OC 409151319 ANXSOVMCZZZRJE-YBFXNURJSA-N 488.493 3.451 0 40 JGAB COCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409206993 YCZUMZJATRFUQV-UHFFFAOYSA-N 475.792 3.056 0 40 JGAB COc1cc(CNC(=O)[C@]2(C)CCC(=O)N2CCc2c[nH]c3ccccc23)cc(OC)c1OC 575443736 LVYDLNMRBFODRV-SANMLTNESA-N 465.550 3.434 0 40 JGAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2F)CCO1)N1CCOCC1 585286642 PRXMDULIMBXJQE-DEOSSOPVSA-N 476.932 3.018 0 40 JGAB CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643250978 KQSOAAMPVKICOM-CVDCTZTESA-N 457.615 3.068 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cn(C)cn3)CCO2)C1=O 643555752 DTLQBXMFRAJXRP-SANMLTNESA-N 468.598 3.065 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1=O 643556678 OQBCTIGJAIKVGC-NDEPHWFRSA-N 496.652 3.384 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3c3nc(C)no3)cc2)cc1 1636180426 ODLRNHADQRWQBH-HXUWFJFHSA-N 454.508 3.359 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1OCCNC(C)C)C(=O)O 2037879614 HJFVTHSBKKPBAX-LRQRDZAKSA-N 484.037 3.477 0 40 JGAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2137701 RXEFVDDEICTLKV-JOCHJYFZSA-N 476.485 3.050 0 40 JGAB biogenic CCOC(=O)c1sc2nc(COC(=O)c3cccc(I)c3)[nH]c(=O)c2c1C 3291828 TZAOZFZSZBIWNU-UHFFFAOYSA-N 498.298 3.431 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)c1C 3320282 HGMTYGZTYWGABU-UHFFFAOYSA-N 451.548 3.418 0 40 JGAB Cc1cc(C)cc(NC(=S)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2SCc2ccco2)c1 4147493 GMVWDSAQULMWSY-WJFTUGDTSA-N 473.580 3.296 0 40 JGAB biogenic,in-vitro Cc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 8631670 SPEQTVRMKMTPPJ-CYBMUJFWSA-N 450.866 3.181 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 8971973 HUTCHERRHNGPKY-JPYJTQIMSA-N 471.506 3.441 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)cc1C 9263653 XTGTVRAGDTXRNJ-UHFFFAOYSA-N 453.524 3.073 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccccc1 9584352 YBHFUOQPTOCLAB-UHFFFAOYSA-N 465.531 3.184 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)c(Cl)c1 9665267 TZLXWEVJLWCLOY-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 9791826 JGSHZPVFLRAUBU-DXPJPUQTSA-N 494.548 3.395 0 40 JGAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9833818 JZQDHHQFCDGYEV-NRFANRHFSA-N 474.604 3.127 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1OC 10004087 VIGGIKSXZGTSLC-UHFFFAOYSA-N 470.595 3.135 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)cc1 10060248 SUTMBAKKUIQZGX-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N(Cc3ccco3)C(=O)c3ccccc3Cl)ccc21 10382246 VCRKEXFBRBKRKM-UHFFFAOYSA-N 459.911 3.155 0 40 JGAB O=C(NCCOc1ccc2ccccc2c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 10994972 TXJFBDUHVJKNEQ-UHFFFAOYSA-N 474.966 3.323 0 40 JGAB CCc1ccc(NC(=O)[C@H](C)Sc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)cc1 11179322 KSBOHBMBXNVYKV-HNNXBMFYSA-N 461.613 3.442 0 40 JGAB CCOC(=O)c1sc2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)nc(N)c2c1C 11275788 VORRCTFIGGXWLB-KRWDZBQOSA-N 488.541 3.396 0 40 JGAB CCc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](c4ccccc4)CC3=O)c2)s1 12413622 ZSUGBTTZBXEZHU-INIZCTEOSA-N 486.575 3.066 0 40 JGAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 12531731 NYFUUMYODUUSGT-GASCZTMLSA-N 484.651 3.318 0 40 JGAB Cc1cccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCN(c5cnccn5)CC4)nc23)c1C 12549026 DUKGOUVUQPFXAE-UHFFFAOYSA-N 498.616 3.356 0 40 JGAB NC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c2ccccc2O1 12565389 GBTAIOPHVMFPNC-AEFFLSMTSA-N 452.561 3.240 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3ccc4c(c3)OCCCO4)CC2)cc1 12568279 ZYPRLDVGSRIGGN-YRNVUSSQSA-N 456.564 3.093 0 40 JGAB O=C(CN1CCCSc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12609650 VHYJZQMIMJRRFP-UHFFFAOYSA-N 466.028 3.175 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)NN3C(=O)N[C@](C)(CC)C3=O)nnc2-c2ccccc2)cc1 12632816 WQZRDNNHKZZMSI-XMMPIXPASA-N 494.577 3.177 0 40 JGAB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 12846743 IYPMUWQLADPJCN-OAQYLSRUSA-N 450.004 3.266 0 40 JGAB CCCC(=O)N[C@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 13477798 HNABZMYZHVZKOJ-MRXNPFEDSA-N 478.833 3.383 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(OC)c(OC)cc32)cc1 13634585 ZJMZQLMPSXVZBH-UHFFFAOYSA-N 495.919 3.470 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4cccn4)cc3)CC2)cc1 14071680 JVZXPYVEOXRYOR-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB CC(C)CCN(C(=O)c1ccc2ncsc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14579075 SGUQKWBJHZLFSW-UHFFFAOYSA-N 463.563 3.470 0 40 JGAB COc1ccc(S(=O)(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1-n1cnnn1 15106517 WEXLOKSUVYEPBF-FQEVSTJZSA-N 464.551 3.016 0 40 JGAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1 15207514 AZUZRPROMIAPCZ-KRWDZBQOSA-N 481.622 3.204 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2O1 15506556 HJHAJSUPPWMGTB-UHFFFAOYSA-N 480.970 3.092 0 40 JGAB Cc1ccc(CNC(=O)CN(C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)c2ccccc2F)cc1 15936019 DAEXTGAZEXBMQL-AREMUKBSSA-N 460.509 3.257 0 40 JGAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 16506479 GRGFWAPHOOTBDD-UHFFFAOYSA-N 492.041 3.277 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccccn3)c12 16993162 UIRPOGBPOXHLTI-INIZCTEOSA-N 467.576 3.153 0 40 JGAB CC(C)CCC[C@@H](C)NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C 19356159 NZNNVTKIKDGAIC-CJAUYULYSA-N 457.571 3.248 0 40 JGAB COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 19890008 USLOFTCOFZTFGE-UHFFFAOYSA-N 456.564 3.372 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 20018927 SJLKRWYORKMHTI-IBGZPJMESA-N 468.575 3.472 0 40 JGAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 20109222 NHKSYAREEYGSAT-UHFFFAOYSA-N 480.565 3.302 0 40 JGAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NC(=O)Nc1ccccc1 22195661 XYQPRPGUKJTQKM-AWEZNQCLSA-N 473.532 3.443 0 40 JGAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC(c2nc3ccccc3o2)CC1 22678153 IZXDEFUWGLWUIZ-LJQANCHMSA-N 469.563 3.305 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1 23111585 LCVLWFIFVDBPSK-UHFFFAOYSA-N 457.552 3.487 0 40 JGAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 24755670 BHPYQVXXVGNIHH-XBXARRHUSA-N 481.553 3.279 0 40 JGAB O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 24977205 LUVCSUKDROXXIN-LJQANCHMSA-N 464.566 3.318 0 40 JGAB O=C(Nc1cccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c1)[C@H]1CCCO1 25867369 WJFRYQHCFGDGEO-JOCHJYFZSA-N 457.958 3.294 0 40 JGAB O=C(OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)nc1 26962943 JYTOWMDLKUNCIS-UHFFFAOYSA-N 463.243 3.308 0 40 JGAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1Cl 30853657 RGFZDTHQOOAASR-UHFFFAOYSA-N 487.361 3.443 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCC3)n2)cc1 32616072 SWXMDNOMWOFUPC-KRWDZBQOSA-N 454.552 3.011 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc([N+](=O)[O-])c1O 33656866 HBJUCIRESJULOK-GIDUJCDVSA-N 465.390 3.262 0 40 JGAB O=C(CCc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12)N1CCN(c2ccccn2)CC1 38653936 ZBRRPSPBDBVIEL-UHFFFAOYSA-N 486.967 3.374 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CN2CCc3ccccc3C2)C(C)(C)C)cc1 40146929 BPVKCZTXGHFKMV-CVDCTZTESA-N 457.640 3.251 0 40 JGAB COc1cc(C(=O)N2CCCC[C@H]2c2nc3ccccc3n2C)cc(Cl)c1OCC(N)=O 40156345 FVIVOITYSVFMPR-SFHVURJKSA-N 456.930 3.467 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1OC 67695036 RGIVNTAUKIXLJH-UHFFFAOYSA-N 493.585 3.223 0 40 JGAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(c2ccc(F)cc2)CC1 67695077 ZACNIMBFZMBEIG-UHFFFAOYSA-N 471.330 3.161 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1cc(-c3cccs3)n[nH]1)n2CC(C)C 68744161 GAXCGDGHZKUHQV-UHFFFAOYSA-N 483.598 3.365 0 40 JGAB CC(C)(C)NC[C@@H](O)c1ccc(O)c(Cc2cc([C@H](O)CNC(C)(C)C)cc(CO)c2O)c1 77270662 YGTPUUFMIIQKAR-DHIUTWEWSA-N 460.615 3.024 0 40 JGAB in-vitro CCOC(=O)c1c(NC(=O)COC(=O)C23C[C@@H]4C[C@H](CC(NC(C)=O)(C4)C2)C3)sc2c1CCC2 102222291 RIKGXTWHQLWGSJ-LROCSFEJSA-N 488.606 3.370 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)C(C)C)cc1 104802921 WQTKFHIBJLAMPT-QINHECLXSA-N 460.600 3.154 0 40 JGAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1 167232174 XIOWUXNPAXEYQQ-CQSZACIVSA-N 453.524 3.044 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccc(OC)cc3)C2)cc1C 222588354 WOHNCRXXZRQXMH-HXUWFJFHSA-N 460.596 3.462 0 40 JGAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 222636825 ONWUCGIMQANBPR-UHFFFAOYSA-N 454.548 3.258 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223858189 IGPUBDZRCCLCEY-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223861056 PDFXUEHGDZJRQI-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOCc3ccccc3)cc2)cc1 223921240 XBKOTHICVGJUMA-UHFFFAOYSA-N 454.548 3.467 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225014865 OJEGGRRWGZXVBE-IBGZPJMESA-N 478.014 3.357 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225666983 BGSWRASYEMJVJF-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225705886 SXALUZAVCQDKIO-JOCHJYFZSA-N 473.639 3.401 0 40 JGAB O=C(NC1CCC1)c1nnc2n1C[C@@H]1N(C(=O)Cc3ccccc3)CC[C@@]1(c1ccccc1)CC2 306135745 OZQGZUWWYZKYRG-NEKDWFFYSA-N 469.589 3.288 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408639896 HLSSHQJZYBPIFR-VLAJYWOVSA-N 482.536 3.198 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)c(OC)c1 408680448 GHGZDFOEHCQBQM-IBGZPJMESA-N 476.533 3.498 0 40 JGAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1 408684700 KIJCFTCKSOIASU-NSHDSACASA-N 451.460 3.084 0 40 JGAB CCc1ccc(N[C@H]2NC(=O)/C(=C\[C@@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1 408780609 GFYXQSDKNGVYAL-FYEVPTMSSA-N 480.615 3.372 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1ccnc1 585275069 VNEMZMQRBVRRNI-RUZDIDTESA-N 487.984 3.266 0 40 JGAB Cc1cccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1C 1549166241 BSDAVCRNTRYXPC-XMMPIXPASA-N 475.589 3.005 0 40 JGAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2CC 2037940831 LRDKUPWHKGPPLP-PKTZIBPZSA-N 466.630 3.477 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 667246 CFQSTANFYLMAAK-UHFFFAOYSA-N 482.514 3.337 0 40 JGAB O=C(Nc1ccccc1-c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365352 WZCQVXKLDXSABC-FQEVSTJZSA-N 488.573 3.369 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1-c1ccccc1 1509287 MPXOXLSEUKARNF-UHFFFAOYSA-N 459.549 3.489 0 40 JGAB O=C(CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N[C@@H]1CCCC[C@@H]1Cc1ccco1 2090368 ZJICNKCZIROPSX-CUXKYVRBSA-N 451.567 3.085 0 40 JGAB CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 2109071 LCQCXBNKKAGCCX-VXNLTHLCSA-N 484.593 3.091 0 40 JGAB biogenic CCN(CCCNC(=O)CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)c1cccc(C)c1 2965555 FBSLHEWSZSUXFW-NRFANRHFSA-N 463.607 3.476 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)c1 3325638 KHMOCGCSSKDKIO-OAQYLSRUSA-N 454.504 3.140 0 40 JGAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(CC)cc1 6501491 GLJPSWVGRKCYCT-QGZVFWFLSA-N 459.616 3.364 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 8825782 HFMBOTPWTUKBMP-UHFFFAOYSA-N 495.546 3.045 0 40 JGAB CCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(Cl)cc12 8878436 MZFPJHJZRXBPDA-ZBFHGGJFSA-N 454.910 3.195 0 40 JGAB biogenic COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1 8897607 KGDDKNUCEQPRPO-UHFFFAOYSA-N 476.986 3.153 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cnc3ccccc3n2)NC(=O)N[C@H]1c1ccc(Cl)cc1 8943494 FSGUHPMSWDMFRC-FQEVSTJZSA-N 466.881 3.311 0 40 JGAB O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3cccc4ccccc34)cnc21 9016556 WQEHIXCYFMLTDT-LUAWRHEFSA-N 493.523 3.353 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 9231926 MMXVTUNWFXOEKR-HXUWFJFHSA-N 473.529 3.382 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 9427950 BMWNHSWRPZEIEQ-NAVOZUGXSA-N 451.482 3.445 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1 9546617 PNPVEEGBGINRHV-UHFFFAOYSA-N 453.568 3.324 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N(C)CCOc1ccc(Cl)cc1 9725423 YVJFWWZNCXDTNS-INIZCTEOSA-N 453.992 3.237 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9779578 AKFNVGFOPHSUTF-DWXRJYCRSA-N 464.566 3.441 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N[C@@H]1CCCc2ccccc21 9882656 MZBBNLSESKBLCK-JOCHJYFZSA-N 463.607 3.449 0 40 JGAB CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9884616 QRDRJTBEGOBWLS-YADHBBJMSA-N 494.548 3.036 0 40 JGAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1 9958791 JQRFWVYIJDNLBK-UHFFFAOYSA-N 477.502 3.363 0 40 JGAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(I)c1 10544221 MELGVMYJWXRGQD-AWEZNQCLSA-N 466.385 3.233 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3cc4c(cc3s2)OCCO4)C(C)C)c1 11751636 SMVINNAOFWXESJ-FQEVSTJZSA-N 471.535 3.478 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(OC)cc3OC)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996914 JAGWRGLXOWBGEP-MRXNPFEDSA-N 471.535 3.188 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3c(c2=O)SCC3)cc1OC 12140684 ICQIUKDWADNKSA-UHFFFAOYSA-N 461.609 3.439 0 40 JGAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12311379 RZVHTUOJUTWXCM-UHFFFAOYSA-N 482.591 3.412 0 40 JGAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 12523015 KWPJEJFZOACJLX-FDDCHVKYSA-N 498.649 3.446 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 12798679 ZGZFCMKJAVEWAT-NYYWCZLTSA-N 470.469 3.140 0 40 JGAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12806294 IKWBVWPZIKOCSR-FQEVSTJZSA-N 486.396 3.459 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 12852663 CZXFXFKKPTZYNC-UHFFFAOYSA-N 492.425 3.131 0 40 JGAB Cc1ccc(Cn2ccs/c2=N\C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 12908034 RGMKYBWUTHGDQT-QYQHSDTDSA-N 491.400 3.187 0 40 JGAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1OC 13112910 FROITUIWLHWSKB-UHFFFAOYSA-N 484.560 3.368 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@H](C)O)N[C@]12C(=O)Nc1c(C)cc(Cl)cc12 13592352 VBKCWYRIOMSXQF-RWCWLSCESA-N 464.349 3.455 0 40 JGAB CC[C@@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cc(C)on1 14249466 MZXLUHJLFHTKRM-QGZVFWFLSA-N 479.555 3.130 0 40 JGAB COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 15219470 REDKLDQWTJMFNK-UHFFFAOYSA-N 452.507 3.251 0 40 JGAB COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O 15219772 WEIYXEFMCIRZHC-PTPZFQRBSA-N 479.577 3.192 0 40 JGAB endogenous,in-man CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831166 HYAPAFVFABCWGR-GOSISDBHSA-N 455.532 3.330 0 40 JGAB CCCCn1c(N)c(N(CCC)C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c(=O)[nH]c1=O 16707273 DKDKASLUAFNPMH-UHFFFAOYSA-N 468.554 3.018 0 40 JGAB COc1ccccc1NC(=O)Cn1c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c2ccccc21 16840174 ABCSNIICYXVCEG-UHFFFAOYSA-N 494.592 3.143 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)cc1 17083841 RNSFKBCKSVDAFV-UHFFFAOYSA-N 482.356 3.026 0 40 JGAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3)ccc21 17287000 PDWLIGNBXDXYOG-UHFFFAOYSA-N 465.597 3.328 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccccc1 20283475 CQZGJHGNSMBNKU-QFIPXVFZSA-N 454.958 3.333 0 40 JGAB CC/C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 20324184 OWPSISXDDVBHFX-PGVNHDJNSA-N 474.517 3.097 0 40 JGAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1cc(OC)c(Cl)cc1OC 22253044 HTBORUMWVPEHKY-UHFFFAOYSA-N 472.947 3.413 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1 22259552 MJUCFECLXVACMI-IBGZPJMESA-N 462.015 3.398 0 40 JGAB CN(C)C(=O)CN1CCN(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)CC1 22912640 VGPSCHYAEQUXMF-UHFFFAOYSA-N 487.088 3.343 0 40 JGAB Cc1cccc2cc(CN(CCN3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 22928425 GTFNUDPKEBZVSB-VWLOTQADSA-N 493.656 3.470 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)C1 23247732 HFWYOWIANLLTAE-OYRHEFFESA-N 484.641 3.179 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 24799443 MJQSGYSBLHXKDQ-ZWIJEDICSA-N 472.929 3.124 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 32636373 PBPIZOLYRBVEPI-KRWDZBQOSA-N 489.619 3.078 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2OC)CC1 33170202 RYLDCGNJDLIRHT-UHFFFAOYSA-N 493.589 3.329 0 40 JGAB CCOc1ccc(CCNC(=O)c2snc(C(=O)NCc3ccccc3)c2N)cc1OCC 33171851 ILCGAJXAXDJJPB-UHFFFAOYSA-N 468.579 3.425 0 40 JGAB CCOC(=O)C1=C(CN2CCCN(Cc3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccccc1 36038210 AKLFPRHMVXCDSK-DEOSSOPVSA-N 466.557 3.205 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cccc(Br)c2)c1 57327601 MQYGJNRHDIWYTQ-UHFFFAOYSA-N 478.368 3.199 0 40 JGAB COc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607765 BMATVTVTGMNRQP-QFIPXVFZSA-N 478.528 3.044 0 40 JGAB CC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641333 ZLOFQOKBHIXPKA-NRFANRHFSA-N 482.585 3.127 0 40 JGAB C[C@H]1CN(CC2CCN(CC(=O)Nc3cccc(I)c3)CC2)C[C@H](C)O1 58224412 HKVRWPAIAMZYBL-HOTGVXAUSA-N 471.383 3.051 0 40 JGAB Cc1cccc(C(=O)N2CCSCC2)c1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 62606384 VWRCZNMAQVBAQD-UHFFFAOYSA-N 477.608 3.122 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985756 WEUFZZAOEQKMCK-QFIPXVFZSA-N 486.933 3.341 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1OC 67218514 DQKRNTNFLDTUAE-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 67870735 GXGOGVLJUUIHJU-AOJNWGRGSA-N 489.693 3.439 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2 67896591 ZDXKIOFDUFWVPR-PXDATVDWSA-N 478.476 3.268 0 40 JGAB biogenic,in-vitro O=S1(=O)CCCCN1c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1 77200804 OZWZFCXRAMLXEZ-UHFFFAOYSA-N 485.631 3.445 0 40 JGAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)N4CCC(O)CC4)cc32)n1 96156536 BIGMFVYFFASCIR-QFIPXVFZSA-N 459.550 3.248 0 40 JGAB CCCCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O 101113584 VQEGCZZYYIYHHV-USTZCAOPSA-N 468.381 3.039 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 101467268 ZMIJEKNHYVFGHD-FHQRFLIISA-N 474.513 3.189 0 40 JGAB C[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)N1CCOCC1 103450662 JGWQELSUJNJYBX-SXSPYAJSSA-N 470.319 3.200 0 40 JGAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2c[nH]n3c2nc(=O)c2ccccc23)C2CC2)cc1 103467823 CIUCPSLGPKWJBN-UHFFFAOYSA-N 483.450 3.273 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)c1 108599966 SRWOQQSSIVSKFH-UHFFFAOYSA-N 498.557 3.305 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222526049 AGKKHPJPHJPBDC-KRWDZBQOSA-N 480.030 3.393 0 40 JGAB COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC 222888458 QIWSVSZIALYESM-UHFFFAOYSA-N 490.622 3.478 0 40 JGAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1S(=O)(=O)N(C)C 222909591 YWOCLKMPHFXOJU-LBPRGKRZSA-N 453.358 3.299 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222923443 DFKGJQNFKLPPCA-DEOSSOPVSA-N 479.602 3.435 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 222971948 RRBLTUAFLLAFDN-UHFFFAOYSA-N 466.313 3.106 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCOc1ccc2ccccc2c1 223608092 KLHRDPLNUUJBDK-UHFFFAOYSA-N 454.548 3.442 0 40 JGAB CCc1ccc(O[C@@H](CC)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224341245 XLZMAUXJWACMCU-QHCPKHFHSA-N 460.596 3.386 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224494404 NKHJIWNNDPTSLS-IBGZPJMESA-N 494.057 3.338 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)Oc2ccc(Cl)cc21 224883147 QZTSBBASYAELIA-HNNXBMFYSA-N 450.822 3.404 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225050780 WVEOPCDXAILKHX-SFHVURJKSA-N 480.030 3.092 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225172874 NMAYONINMQOCMH-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225372282 MXFHVDAHHRCGGI-RBUKOAKNSA-N 479.577 3.403 0 40 JGAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](COC(C)(C)C)NC(C)=O)CC[C@H]3O[C@@H]21 257224127 FALCKZLEVGYIDC-JDVFBPCKSA-N 488.625 3.481 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408615119 LZXAWHVIJBXOSO-SFHVURJKSA-N 496.589 3.204 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1 408635418 AVCHUAPHDMJPFK-UHFFFAOYSA-N 480.030 3.142 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408664836 PMAJNFPNPAUOOS-MSQQIKOBSA-N 472.541 3.149 0 40 JGAB CCc1ccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409379178 VJEGTWWOCREFCE-UHFFFAOYSA-N 452.536 3.295 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(-c2ccccc2)n1 3270354 ARLFKBSCAKXSPG-UHFFFAOYSA-N 458.561 3.496 0 40 JGAB COC(=O)c1ccc(COC(=O)[C@H]2CS[C@@]3(c4ccc(Br)cc4)CCC(=O)N23)o1 3302939 HVZNELAJDKVNFN-FOIQADDNSA-N 480.336 3.463 0 40 JGAB Cc1c(-n2c(SCC(=O)N[C@H](C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 3426445 XVQPAATVTGKSDV-QGZVFWFLSA-N 491.617 3.436 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)C[S@](=O)C3)cc1 6184132 IQSABBQRYOZOKZ-YTTGMZPUSA-N 486.619 3.226 0 40 JGAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 6973585 QBEPYXDCFDQPJF-UHFFFAOYSA-N 498.601 3.262 0 40 JGAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 8430598 OTWCCGSAIPRXHB-UHFFFAOYSA-N 454.976 3.129 0 40 JGAB COc1ccc(-c2cc(N[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2OC)cc1 8720637 ZHPXHSBWCOUMQR-OAHLLOKOSA-N 455.536 3.457 0 40 JGAB Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12 8831534 REOZUXLZJHBWLS-UHFFFAOYSA-N 452.521 3.059 0 40 JGAB Cc1cccc(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(F)c(F)c2)C(=O)CS3(=O)=O)c1 9320092 XYKYHPZIFJZTLZ-XMMPIXPASA-N 468.481 3.434 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)n2)s1 9467848 UWWRRKJEJVGAQJ-UHFFFAOYSA-N 478.621 3.075 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1C1CC1 9512813 HEYNBKCNJMXIJI-UHFFFAOYSA-N 471.608 3.473 0 40 JGAB C[C@@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9603478 UYGGBLGGDVEMJT-SJORKVTESA-N 450.539 3.160 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1Cl 9604746 QEDBASVVJHEOSB-MRXNPFEDSA-N 492.966 3.350 0 40 JGAB CCCCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9641697 WSBFQBYCCZKBTQ-NRFANRHFSA-N 488.635 3.176 0 40 JGAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCC(=O)Nc1c(C)cccc1C 9643280 WUDSSATXZLESBI-GUCAUAJOSA-N 475.636 3.070 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1S(=O)(=O)N1CCCC1 9668039 QHRULFFMWKAVAI-UHFFFAOYSA-N 497.539 3.461 0 40 JGAB COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(OC)c1OC 9805835 AFQBBLSUURGYME-BJMVGYQFSA-N 484.534 3.264 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1C(F)(F)F 11858149 WRHPGLGEKKZEQR-UHFFFAOYSA-N 462.471 3.190 0 40 JGAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 12479497 ZSRPNCBMXLBNAQ-HXUWFJFHSA-N 483.594 3.272 0 40 JGAB CCOC(=O)[C@@]1(CC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498095 CEHDLBQCOWSSTJ-PDFGSZSQSA-N 452.482 3.190 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)N2CCC[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCOCC1 12568422 QCOMGNPZKYQXBU-IEBWSBKVSA-N 463.625 3.242 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2C[C@@H]2CCCO2)sc2c1CCC2 12706508 LXVMBBCHSDHSJO-INIZCTEOSA-N 497.646 3.428 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)N1CCCCC1 12762738 MSSFNDCYSODBLM-UHFFFAOYSA-N 487.578 3.014 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C 12818726 YGYDLZZTMNWLNK-IRXDYDNUSA-N 457.596 3.339 0 40 JGAB Cc1sc2ncnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3N(C)C)c2c1C 12824995 PWOXFCOAZJIRPN-UHFFFAOYSA-N 479.653 3.355 0 40 JGAB O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2 13581272 HHSIUHRARDLCPM-UHFFFAOYSA-N 494.555 3.278 0 40 JGAB in-vitro Cc1csc(-n2c(C)cc(C(=O)CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)c2C)n1 14123279 IXSRNOGJAAWFBN-IBGZPJMESA-N 489.667 3.347 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCc4ccc(Br)cc4)c3c2)C1 14735231 VHGNMAKFSLEEHW-CQSZACIVSA-N 465.373 3.243 0 40 JGAB COc1ccc(OC)c2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12 15882431 YHMXCRZKVSKIRG-UHFFFAOYSA-N 496.010 3.089 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)c2sc(=S)n(CC)c2[nH]1 15952034 DHASKVITLGCLFU-UHFFFAOYSA-N 450.567 3.443 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccc(C(F)(F)F)cc1 17170282 SEPXQBNLZFHSOZ-UHFFFAOYSA-N 472.398 3.403 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Br)cc1 17296832 DDWFVDDRCSTYMX-GTENMVSRSA-N 487.375 3.462 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 17740580 HGCVAHJENYTXQP-HSZRJFAPSA-N 452.576 3.100 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)cc(F)c3)CC2)cc1 18254250 ATCJERYDQVLMGL-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19237002 AORBUQKCWPVNQK-SRCYTUNASA-N 480.586 3.313 0 40 JGAB COc1ccc(OC)c(N(CC(=O)N(C)C2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 20050123 QZLXQTRHVPGFIY-UHFFFAOYSA-N 492.594 3.317 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c(C)c1 22909060 VUAZRTYGIVBMKT-UHFFFAOYSA-N 470.639 3.110 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCCN1C(=O)c2ccccc2C1=O 24795185 UJEJPUZRXVEHHZ-UHFFFAOYSA-N 484.574 3.023 0 40 JGAB Cc1ccc(NC(=O)CNc2ccccc2N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1 24984632 NDWNPIGZGQEHJO-UHFFFAOYSA-N 486.638 3.447 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)COc2ccc(OC)cc2)cc1 26963244 PRVICYBBTNTRDF-UHFFFAOYSA-N 481.501 3.260 0 40 JGAB Cc1cc(/C=C/C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c(C)n1-c1ccnn1C(C)C 27129556 ROKSKJNXAFCUHG-ZHACJKMWSA-N 488.636 3.345 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 33040265 KLLKFQXZQKPNAF-IXDOHACOSA-N 461.550 3.190 0 40 JGAB O=C(/C=C/c1ccco1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 33782550 JQZRXPHDYAXSPM-VQHVLOKHSA-N 469.567 3.415 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NC(=O)COn2nnc3ccc(Cl)cc32)cc1 34859659 WZVAEKMTAMWAMA-UHFFFAOYSA-N 451.870 3.413 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)CCCc2cc(-c3ccccc3)n(C)n2)cc1 40152997 WRQDCIHHLVEUQF-UHFFFAOYSA-N 454.596 3.107 0 40 JGAB Cc1ccc(OC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(S(=O)(=O)N(C)C)c1 40155072 RFMKURURFQANBF-UHFFFAOYSA-N 463.515 3.164 0 40 JGAB C[C@H](C(=O)N1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1)S(=O)(=O)c1ccc(F)cc1 58307531 JOBSWZQVUWMSNX-HZPDHXFCSA-N 465.522 3.187 0 40 JGAB Cc1cnn([C@@H]2CCCc3ccccc32)c1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 62588356 ZIASGSCKEJWDNM-HSZRJFAPSA-N 480.590 3.390 0 40 JGAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1cccc(SC)c1 64817606 FGPKQCFVCOPVEC-UHFFFAOYSA-N 477.590 3.291 0 40 JGAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2C)c1 67322615 UTHVHQUMAVCPLU-UHFFFAOYSA-N 474.315 3.257 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(Br)ccc3Sc3nnnn3C)CC2=O)cc1 69923129 JZGXMHIZAINGEM-ZDUSSCGKSA-N 487.383 3.424 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(OC)cc4)CC3)O2)cc1 96036697 UJJLGTGCFOYMFE-DEOSSOPVSA-N 476.577 3.107 0 40 JGAB Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)cc1F 97943529 BAZJEUNSXHWBMW-OAQYLSRUSA-N 483.931 3.249 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nnc(SCc2ccccc2F)s1 100954406 MALKTGUZANAMBT-SYWGBEHUSA-N 458.540 3.105 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)ccc2C)cc1 101995175 YAMUCLUFYZJDMQ-SFTDATJTSA-N 497.573 3.084 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513700 FJMWXYDYEBSDBJ-LIONHTAISA-N 481.508 3.465 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O 104169747 GZNDKIVNEHDQGZ-NRFANRHFSA-N 450.926 3.344 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223410320 PGGXSRJAVYPUGR-XMMPIXPASA-N 497.617 3.022 0 40 JGAB CNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)ccc1OC 223597730 VXYVFJGOQWXGER-UHFFFAOYSA-N 458.540 3.049 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224643318 JCEHAIUCHPDINY-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224857818 FSPVXKUWTQBPCA-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225179683 ADOSCBTUUBTBGV-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 225302382 SPHDYYIVQKQISZ-UHFFFAOYSA-N 462.991 3.208 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225432991 JUIKOJBSFMBSJB-QHCPKHFHSA-N 487.666 3.446 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)CC1 225730404 ZVCNGLLEIURZLK-UHFFFAOYSA-N 456.340 3.121 0 40 JGAB O=C(NCC[C@@H]1CCCCN1C(=O)CN1C(=O)COc2ccc(Cl)cc21)c1ccccc1 257228015 FRZDGAHCVUUBOL-IBGZPJMESA-N 455.942 3.267 0 40 JGAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)Cn4ncc5ccccc5c4=O)C3)o2)c1 257242710 IDTWOVQEOSCWAS-HXUWFJFHSA-N 458.518 3.390 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(CC(=O)NCc4ccccn4)CC3)C[C@@H]21 257292953 QNOWZEMUSLHJTC-NZQKXSOJSA-N 451.567 3.434 0 40 JGAB O=C1CNC(=O)N1CCCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257344110 ZVUBXPQAJRYNFB-KRWDZBQOSA-N 463.460 3.481 0 40 JGAB CC[C@H](NC(=O)[C@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 260759722 DIDMBABWZWLOQP-LPHOPBHVSA-N 464.584 3.443 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)cc1 408528188 FNKGDSRNOKBEKO-UHFFFAOYSA-N 491.617 3.313 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cccc(OC)c21 408602705 FJJAMFQWLFDEDM-UHFFFAOYSA-N 493.347 3.432 0 40 JGAB Cc1c(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408658757 IQADSRIYYRSRTD-YDOWWZDFSA-N 497.773 3.314 0 40 JGAB CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1 408837333 COQSOJCBGRDVAL-LVSKKATPSA-N 482.583 3.338 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)Cc3ccccc3F)CC2)CC1 585269457 VFJHKZWLQOXEFJ-UHFFFAOYSA-N 467.585 3.220 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccnc3OC)[C@@H]21 604404729 RGIDKEGMMXEFFO-XMMPIXPASA-N 488.500 3.251 0 40 JGAB biogenic C[C@H]1COCCCCC2(CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N[C@@H](C)C(=O)N1 643564796 GLOWTAFENILTAP-IRXDYDNUSA-N 483.531 3.138 0 40 JGAB CS(=O)(=O)c1ccc(CN2C[C@H]3C[C@H](O)[C@@H](n4ccnc4-c4ccccc4)C[C@H]3C2)cc1 2332242661 GPTNRTPEDGQYGG-DVKRWUGUSA-N 451.592 3.398 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccc(F)cc5F)C4)nc32)cc1 1334069 IKURXJVWPCFLHJ-INIZCTEOSA-N 464.476 3.169 0 40 JGAB CC(C)OCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCCO3)c2nc3ccccc3nc12 2409707 VNROTLSCQBVKMJ-UHFFFAOYSA-N 461.522 3.472 0 40 JGAB Cc1ccc(N2C(=O)[C@@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)N=C2O)cc1C 2422269 JFGBXXSUVGIRIN-QGZVFWFLSA-N 461.849 3.455 0 40 JGAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccc2F)CC1 3316071 WYFJATMHSIXFSO-UHFFFAOYSA-N 453.539 3.267 0 40 JGAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 6023794 JKCGTGLDOQQLNZ-XCVCLJGOSA-N 494.411 3.191 0 40 JGAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCO2 6144270 MVIGXSTZAJKXQE-ZDUSSCGKSA-N 474.516 3.462 0 40 JGAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O 6238950 JQMFURAZXHCRFQ-UHFFFAOYSA-N 469.563 3.179 0 40 JGAB CCOC(=O)CN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CCOC)c1ccccc1 6546415 KLERCIYRLAUDLY-UHFFFAOYSA-N 489.619 3.410 0 40 JGAB Nn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccc(Cl)cc1 8659312 JOMODJGSOIMPBI-UHFFFAOYSA-N 461.338 3.277 0 40 JGAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(I)cc1 9064516 JVLRMKWDLCBRMI-UHFFFAOYSA-N 456.261 3.125 0 40 JGAB COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1 9207006 ARWIDGMDPXFYEV-UHFFFAOYSA-N 459.911 3.451 0 40 JGAB O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCOCC1 9459545 RDMSHKIKSYCQAA-BKUYFWCQSA-N 478.936 3.246 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)c1 9668507 HMGPNNHIQVODKU-QGZVFWFLSA-N 459.568 3.026 0 40 JGAB C[C@H]1c2cccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2O[C@@H]1C 9781011 KNHKSMNGXIDEIR-ZIAGYGMSSA-N 450.944 3.498 0 40 JGAB CC(C)[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(F)cc1 9873248 QYEUUUPTVWMMNZ-IBGZPJMESA-N 455.577 3.105 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 9952369 LGELQIBFLZVTFQ-UHFFFAOYSA-N 457.596 3.222 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccnc2)cc1 9974102 ADOBPGRNGWXOKE-SFTDATJTSA-N 462.458 3.173 0 40 JGAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC 12709271 IMOKPUNYZJZZSK-HXUWFJFHSA-N 451.523 3.436 0 40 JGAB CCOc1cc2c(cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(OC)cc3)C1)O[C@H](C)C2 12767635 MYZOYXPYCSFKEI-SJORKVTESA-N 474.579 3.457 0 40 JGAB COc1ccc(-n2nnnc2Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1 13117595 YURFOXXMRSQZMZ-UHFFFAOYSA-N 469.596 3.276 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](CC)c3nnnn3CCc3ccccc3)cc2c1 13496037 RSSLCEUWCZHMEY-VWLOTQADSA-N 490.608 3.492 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)cc1 13585971 YOBAZCUXEVUBMC-UHFFFAOYSA-N 462.549 3.319 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)CC1 13689785 UFPTXTYFIDSCGK-UHFFFAOYSA-N 459.549 3.122 0 40 JGAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN12 13749199 KNBRMFQNQJHGKY-MKXGPGLRSA-N 457.383 3.441 0 40 JGAB COc1cc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)cc(Cl)c1OC(C)C 14048897 DLUZJPLQKIVIBM-UHFFFAOYSA-N 463.914 3.423 0 40 JGAB Cc1c(-n2nnn(CN(Cc3ccc(F)cc3)C3CC3)c2=S)c(=O)n(-c2ccccc2)n1C 14234491 CVAKOXBLGYSSOY-UHFFFAOYSA-N 465.558 3.357 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@H](c3ccccc3)c3cccs3)CC2)cc1 14242148 PPAOQUDCGISDCG-RUZDIDTESA-N 497.642 3.163 0 40 JGAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1C)N1C(=O)COc2ccccc21 15019057 PBMVZFFOFHMUIC-NSHDSACASA-N 477.468 3.450 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17178824 VOHSPXJNVMCGKF-OAQYLSRUSA-N 474.966 3.313 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 18049457 SFNNSXPXYVJNDZ-ZDUSSCGKSA-N 469.485 3.036 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2C)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 18206502 QSOQWRZUCZCCMM-WMZOPIPTSA-N 456.296 3.055 0 40 JGAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1 19342105 GXUBKABFFCTSPJ-FQEVSTJZSA-N 452.515 3.062 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1cccc(Cl)c1 20308425 XIPBNKVFKATEPM-OAQYLSRUSA-N 454.910 3.332 0 40 JGAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 20490820 CACLBLGPTAOVSE-UHFFFAOYSA-N 471.988 3.138 0 40 JGAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 20728439 CVCNBTXJWJHBGP-RDJZCZTQSA-N 467.389 3.124 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)OC(=O)c2n[nH]c3ccccc23)c1 21347510 IIIVFTMYKAGORJ-ZDUSSCGKSA-N 478.958 3.431 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)COc2ccc(CCO)cc2-n2nc3ccccc3n2)c1C 22182933 LCWZDEKEODELTC-UHFFFAOYSA-N 462.506 3.339 0 40 JGAB C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C[C@@H](C)O1 22433238 CTEKXSYCBPCHGZ-IAGOWNOFSA-N 463.575 3.244 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1nc(-c2ccsc2)no1 24127724 VWJKRXLHNRKXOK-UHFFFAOYSA-N 461.297 3.404 0 40 JGAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 24831803 ATDFPHKCRAWCMB-HXUWFJFHSA-N 483.590 3.420 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc3nc(O)c(Cc4ccccc4Cl)nn23)cc1 27299351 RWTKULLGEFEDSK-UHFFFAOYSA-N 468.926 3.403 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccc(C)cc3)ccc2C)cc1 27769310 MMQNTXQFZHBYMM-UHFFFAOYSA-N 467.547 3.481 0 40 JGAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCN(C)CC4)n(-c4ccccc4)c(=O)c23)C1 32636443 SVZRHHHUPNDEQZ-INIZCTEOSA-N 468.648 3.438 0 40 JGAB COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 33688231 UBLLELDQIDWQFA-WQRHYEAKSA-N 491.456 3.097 0 40 JGAB Cc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)cc1 35312453 JRYJVRCBOWEISF-MHZLTWQESA-N 456.546 3.113 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1csc(-c2cccs2)n1 35399992 LIFAKFJMDPWYMR-UHFFFAOYSA-N 478.621 3.069 0 40 JGAB O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)NCc1ccccc1COc1ccccc1 48310543 QYKKCFYKJBCBBX-SANMLTNESA-N 469.541 3.358 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@H](C)O)N[C@]12C(=O)Nc1ccc(Cl)cc12 57142619 ZXKMVIOQPIHHBP-XEUURLQDSA-N 450.322 3.147 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCc4ccccc43)c2=O)c1 57426808 ZDWPIUXITRXEJD-UHFFFAOYSA-N 461.543 3.261 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)NCc1ccc(Cl)cc1 57473309 GPTVARVHMYSPJK-UHFFFAOYSA-N 453.951 3.437 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1F 67218874 MYYGCXBNIJMNLR-UHFFFAOYSA-N 474.452 3.308 0 40 JGAB CCOc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 67338119 CASXBFOGKRBBLU-UHFFFAOYSA-N 497.621 3.199 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C(C)C)cc4)[C@H]3C2=O)cc1Cl 101168897 XVWXDFBLYIEEMR-VQTJNVASSA-N 455.902 3.404 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222817821 YUMYFZGCPWABES-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223014188 LFPBKCDWXFBTKM-IBGZPJMESA-N 477.602 3.234 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cc(Cl)ccc1C 223368422 KLADWYPVGGJEEA-UHFFFAOYSA-N 452.960 3.249 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223655540 OPEZAJIEUWTVJK-SFHVURJKSA-N 480.030 3.276 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1 224056757 ADYVKKSYQPKRPA-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCSCc1ccccc1F 224257871 WHTMAUSHAZQHBO-UHFFFAOYSA-N 454.589 3.067 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224290783 KFYLGTQOZACMSY-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB O=S(=O)(Cc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224387704 KXTKGYQHQMCSAR-UHFFFAOYSA-N 473.016 3.013 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224569285 HUAWSBOQNBCTHP-QFIPXVFZSA-N 491.629 3.480 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224619856 KHIGYKVKBJZTST-HSZRJFAPSA-N 491.629 3.358 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224753352 KFUROIMPWGTOCF-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225550681 QVPSDOAPYZTFHE-KNQAVFIVSA-N 499.633 3.252 0 40 JGAB COc1ccc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1S(=O)(=O)N(C)C 226044913 NOMIYSUQQJXXER-UHFFFAOYSA-N 458.540 3.295 0 40 JGAB CCn1nc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cc1C 257224084 FAFLEIKPHMWGAU-AVRDEDQJSA-N 474.989 3.023 0 40 JGAB CC(=O)N[C@@]12CN(C(=O)c3cccc(Cn4ccnc4C)c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257266753 MEIZNWUPGOVCPA-GTNKKZTPSA-N 471.605 3.264 0 40 JGAB CCc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)on1 257333271 YAXJHFVJQGEDNK-DEOSSOPVSA-N 475.973 3.441 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260727340 IZZFACXHRIJAJA-GOSISDBHSA-N 480.030 3.356 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1cc(C)ccc1C)S(C)(=O)=O 260941261 SEPCJLHSHLPOEH-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB COCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408589316 GXMHHLVRVHSMOD-UHFFFAOYSA-N 452.960 3.013 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(Cl)c1 408655165 LCYCERFVEWKFCS-LLVKDONJSA-N 484.723 3.322 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1 408657678 HLJXGWCEODJXGL-UHFFFAOYSA-N 484.505 3.187 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)c1 408661133 LZPDIMWRQSQZCI-IZSMGAQTSA-N 472.497 3.386 0 40 JGAB CCOC(=O)C1CCN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 408703136 NMGJVHQTRVJQSP-UHFFFAOYSA-N 465.399 3.341 0 40 JGAB CN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCC(=O)O)sc3c2)CC1 408748920 JAYDPHNAYJIIFA-UHFFFAOYSA-N 470.576 3.113 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 409062518 VYTCKFNVKBNKBU-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(C)c2=S)c1 409165401 XUSDGAKCQQSTLE-UHFFFAOYSA-N 467.551 3.005 0 40 JGAB Cc1csc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)n1 409338299 HLLMEWPQFTWHFH-NSHDSACASA-N 450.977 3.455 0 40 JGAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@@H](O)c1cccc(O)c1 524731314 SEXUOQLCNTVBIA-XMSQKQJNSA-N 489.480 3.305 0 40 JGAB biogenic O=C1CCCN1CCOc1ccc(CN2C[C@H](O)[C@@H](Oc3ccc(Br)cc3)C2)cc1 585267805 FHTVCPYJPQYEJM-VXKWHMMOSA-N 475.383 3.074 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Br)cc1 991147 FZSKZEZMABXKFP-UHFFFAOYSA-N 452.326 3.273 0 40 JGAB Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2 1328696 MVMBGRTXKMPMOJ-UHFFFAOYSA-N 460.486 3.458 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2288275 GIVZAVYCQVLKCH-CNSVBDKNSA-N 496.972 3.238 0 40 JGAB COc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2)cc1OC 2689921 NXOPSFPFGHMSIH-LCUIJRPUSA-N 479.514 3.497 0 40 JGAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccc2c(c1)OCO2 3337741 YTPDUEGTZKCGDM-UHFFFAOYSA-N 471.498 3.493 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(Cl)c(Cl)c1 3346816 INYZWPZRQRMYKO-UHFFFAOYSA-N 476.309 3.193 0 40 JGAB CC(C)(C)NC(=O)NC(=O)COC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 3370218 YHUKQOSOCFXOJI-UHFFFAOYSA-N 488.591 3.052 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 3429116 IGROVXMBXJUHQL-UHFFFAOYSA-N 466.563 3.160 0 40 JGAB CC(C)[C@@H](NC(=O)CSc1nnc(Cc2ccccc2F)n1N)c1ccc2c(c1)OCCCO2 8728199 CVIGUODBHCQVEU-HSZRJFAPSA-N 485.585 3.489 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)C2(CCCCC2)C(=O)N1 8751617 ZNAPXZLCPQSHJW-UHFFFAOYSA-N 487.585 3.486 0 40 JGAB COc1cc(CNC(=O)Cn2nc(-c3cccs3)oc2=O)ccc1OCc1ccccc1 8751746 PJSWXDHDAJKDNE-UHFFFAOYSA-N 451.504 3.469 0 40 JGAB O=C(NCCCCCCNC(=O)NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2 8767915 HTJYAEHZOFFWGE-UHFFFAOYSA-N 470.526 3.003 0 40 JGAB biogenic Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8824511 MRZAXGPJZAMXAZ-UHFFFAOYSA-N 488.591 3.252 0 40 JGAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc2c(c1)OCCO2 8897849 LNEZFQGXCRPEAX-UHFFFAOYSA-N 492.557 3.140 0 40 JGAB CC(=O)Nc1ccc2c(c1)C[C@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@@H]1CCCCCN21 8995592 ZZLAZUDGXVUESH-BKMJKUGQSA-N 460.534 3.215 0 40 JGAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(F)cc1 9390836 BHIYQOCVQUZIPI-AWEZNQCLSA-N 458.515 3.389 0 40 JGAB C[C@@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)Nc1ccc(Cl)cc1 9544379 AYJWYFYSYWBPQK-XUSGNXJCSA-N 461.927 3.214 0 40 JGAB O=C(NCCc1cccc(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 9635334 GJHXEMOREHUGGU-UHFFFAOYSA-N 470.938 3.283 0 40 JGAB COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9663459 PBNDXSFNJOAZCH-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB CCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 9959127 LPNOJUYQLXFBSX-KRWDZBQOSA-N 461.584 3.404 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 10077748 QYLVOQXEUJXDEA-UHFFFAOYSA-N 479.602 3.235 0 40 JGAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(NC[C@H]3CCCO3)nn2)CC1 10213314 XOCKKABYQZTZDR-JOCHJYFZSA-N 479.606 3.245 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC[C@H](c2nc3ccccc3s2)C1 10214926 PCGFDCWUYLYNFN-INIZCTEOSA-N 487.603 3.142 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)ccc1OC 10400895 YMAQPKWCNBLEBS-INIZCTEOSA-N 486.590 3.403 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 11758181 MDTRYDQTVCBFFV-UHFFFAOYSA-N 479.537 3.181 0 40 JGAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(O)cc1 12474219 UQQVZSOLSQEYTC-OAQYLSRUSA-N 493.589 3.285 0 40 JGAB CC(C)N(C(=O)C(=O)NC1CCCCC1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1Cl 12641488 RLWFVEGAEZCSHX-NQIIRXRSSA-N 464.006 3.362 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](CC(C)C)C(=O)NC3CCCC3)n2)o1 12701787 UEOUDUALOUZWSD-FQEVSTJZSA-N 468.558 3.337 0 40 JGAB COc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)c3)n[nH]2)cc1 12774972 MUPNJYZDVSOCBS-HZPDHXFCSA-N 469.567 3.399 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1 12791211 XCRLBMNTENAXHY-IBGZPJMESA-N 494.375 3.220 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(Br)cc1F 12881430 RBCJSXPENRUQGR-UHFFFAOYSA-N 496.402 3.022 0 40 JGAB CCOc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1OC 12900561 ZKBPEBLFZDGVHM-UHFFFAOYSA-N 482.606 3.229 0 40 JGAB Cc1ccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 13063187 KNYCCGXABORCPJ-UHFFFAOYSA-N 499.873 3.037 0 40 JGAB COc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OC 13427391 NEZAIKZIIBUTTL-FRQCXROJSA-N 458.820 3.461 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C1 13689390 GEODVBNZHMUACU-QGZVFWFLSA-N 451.475 3.346 0 40 JGAB biogenic Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc12 14138740 WYCLVEDPBVGJKV-UHFFFAOYSA-N 480.587 3.475 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1 15825796 VBMCIWBWABEHJD-AWEZNQCLSA-N 472.475 3.493 0 40 JGAB COc1cn(CC(=O)Nc2cccc(C)c2C)c(CN2CCN(c3ccccc3)CC2)cc1=O 17135674 YPARDEFRMROVFA-UHFFFAOYSA-N 460.578 3.435 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19519917 IAPNRRJORAKKCA-DHLKQENFSA-N 486.576 3.240 0 40 JGAB O=C(CN1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1)Nc1cccc(F)c1 19602530 YPWBJOIKQRIWDF-UHFFFAOYSA-N 484.753 3.403 0 40 JGAB CCOC(=O)c1cccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)c1 19793156 YDJJRLVSKHXZNG-UHFFFAOYSA-N 453.926 3.005 0 40 JGAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2cc1Cl 19823332 AHSGCRHBTJJVOA-UHFFFAOYSA-N 451.036 3.155 0 40 JGAB Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCCCC1 19944613 QGZRFEJCBOTXMW-UHFFFAOYSA-N 499.633 3.246 0 40 JGAB COc1ccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc1 21169372 GKTGDLAPKRFYOU-OAQYLSRUSA-N 492.528 3.109 0 40 JGAB COc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)COc2ccc3ccccc3c2)n1 21452715 APEDGDVQEYGPCD-UHFFFAOYSA-N 480.908 3.477 0 40 JGAB O=C(CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1)Nc1nnc(-c2ccccc2)s1 21704380 XLGCWUXSOFBMAP-UHFFFAOYSA-N 471.970 3.020 0 40 JGAB Cc1nn(C)cc1-c1cc(-c2cn(C)nc2C)n(S(=O)(=O)c2ccc(Br)s2)n1 22718133 YSZKBWDEUWPJLK-UHFFFAOYSA-N 481.401 3.362 0 40 JGAB O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 22786823 RZFDKIZMDBGLMM-UHFFFAOYSA-N 477.515 3.480 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)N4C[C@@H](C)C[C@H](C)C4)CC3)cs2)cc1 22932916 BXWJJBVLPIRYBT-SFTDATJTSA-N 483.682 3.255 0 40 JGAB COc1ccc(Br)cc1CN(C)CC(=O)NCc1ccccc1CN1CCOCC1 23817531 JDHMZKZVTBVBIN-UHFFFAOYSA-N 476.415 3.038 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3 23908953 FGVWWNSSRSEILS-QGZVFWFLSA-N 478.618 3.147 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)CC1 24528193 LCFSZDRNBXQOQU-YWZLYKJASA-N 478.376 3.170 0 40 JGAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 25392126 OVKDKMNPHJRCQF-MMOPVJDHSA-N 467.584 3.338 0 40 JGAB NC(=O)c1ccsc1NC(=O)CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 28845634 PFCDCIIYHLQDAW-UHFFFAOYSA-N 461.897 3.065 0 40 JGAB COc1cc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)ccc1OC(F)F 30586456 YKQNRZCNCWSVQB-VWLOTQADSA-N 487.503 3.344 0 40 JGAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 31497632 JHJOWHHLWPYMMG-MRXNPFEDSA-N 458.561 3.382 0 40 JGAB COc1ccc(C(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)cc1OC 32615688 MYKPMKGFVXWBDG-UHFFFAOYSA-N 492.557 3.257 0 40 JGAB CC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 32744517 MEBDSLKLGPPOPQ-UHFFFAOYSA-N 476.551 3.412 0 40 JGAB CCN1CCN(Cc2ccc(CNC(=O)[C@H]3CC(=O)N(c4cccc(SC)c4)C3)cc2)CC1 32933059 HPEFAWZIIUXBRQ-QFIPXVFZSA-N 466.651 3.215 0 40 JGAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33068256 HCCBJMJSHXRRAZ-UHFFFAOYSA-N 488.887 3.162 0 40 JGAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccccc3)nnc12 33292069 GHROSGVGEIYODA-QGZVFWFLSA-N 492.605 3.104 0 40 JGAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F 36370317 NGJVUPZPKPNWNP-UHFFFAOYSA-N 484.553 3.383 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(NC(C)=O)cc2)cc1 36748268 PRRHELXETDHPNO-QKMFHXBFSA-N 494.500 3.089 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@H]34)CC2)cc1 61997546 KSGJBVQUBIUZTG-AXEDLOGLSA-N 452.595 3.296 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1OC 67218225 ZZXVOLKYLAQMEH-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB CN1CCN(Cc2ccccc2)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn12 96156625 HRWBBKVASVRXBY-HSZRJFAPSA-N 458.541 3.287 0 40 JGAB O=C(C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21)Nc1ccc(Cl)c(C(F)(F)F)c1 100257258 LMJRVUAQXXSVRW-NSHDSACASA-N 469.851 3.497 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 100563774 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3.228 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 408648004 WJTQRZCXWCIPAV-IBGZPJMESA-N 452.507 3.487 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408658140 HTXLLDWTBPBELK-ZCVTWQBDSA-N 460.486 3.192 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)c(OC)c1 408660427 LKRIAXGERGZEAL-BEVDRBHNSA-N 480.517 3.425 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 409123785 HXNARKGETBXJKS-UHFFFAOYSA-N 482.400 3.240 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1 409174797 VFHQKFVULFSPCM-UHFFFAOYSA-N 491.566 3.340 0 40 JGAB COc1cccc(CC(=O)N2CCc3ccc(NC(=O)c4cnn(-c5ccc(O)nn5)c4C)cc32)c1 589503362 VNKLLTLKIZCKQW-UHFFFAOYSA-N 484.516 3.069 0 40 JGAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN3CCN(C(C)C)CC3)Cc3ccccc31)N2C 643577307 ITOHYIGEGYSGFQ-RPBOFIJWSA-N 483.701 3.041 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1OC[C@H](N)C(C)C)C(C)C)C(=O)O 2037879631 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C[C@H]1CCCCN1C(=O)c1nnc2sc(-c3cccc(I)c3)nn12 57354639 GNTFAGAPNKTCRR-JTQLQIEISA-N 453.309 3.472 0 40 JGAB O=C(NCc1cccnc1OCC(F)(F)F)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1 59894119 LKYSEPJOSUOWRF-SFHVURJKSA-N 465.472 3.347 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1ccccc1 66089712 OALUFLZIKCCLOK-HNNXBMFYSA-N 498.513 3.029 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301235 UARBFRMBIUNXPZ-UHFFFAOYSA-N 489.450 3.198 0 40 JGAB CCS(=O)(=O)[C@](Cl)(I)[C@H](O)c1ccc(Br)cc1 96520074 BVVXAMAQXRVZHI-NXEZZACHSA-N 453.523 3.245 0 40 JGAB Cc1ccc(CNC(=O)CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1F 96930953 FOSWQPGEYHEELR-UHFFFAOYSA-N 466.479 3.025 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 222436325 PNXBCHJLYPGSAM-OAHLLOKOSA-N 466.319 3.142 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 222844030 MTJXCPVBXIPFDI-UHFFFAOYSA-N 451.976 3.269 0 40 JGAB COc1ccc(CC(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1OC 222939897 DYDGDYBWKUVVTH-VWLOTQADSA-N 460.530 3.399 0 40 JGAB O=C(O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1 223158413 WAUVSSJTTZJSCK-GOTSBHOMSA-N 478.574 3.345 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1C 223641136 LKHRXXIXUVMRLH-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)N1CCC(C)CC1 224165516 KFQBUGUPSLBNNZ-UHFFFAOYSA-N 450.532 3.064 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224325493 MGFRFTYQKIAVCW-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3)Oc3cc(C)ccc32)cc1 224506676 GEFBFJGGCYJIJL-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccccc1Br 224726747 AMINHYQOYHRRJS-UHFFFAOYSA-N 455.374 3.191 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1N1C(=O)CCC1=O 225190738 DTRHCVCJANEQIO-UHFFFAOYSA-N 468.984 3.214 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccccc2)cc1 225313584 PNKDQCBAVOXOPV-UHFFFAOYSA-N 450.567 3.103 0 40 JGAB CCCc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)no1 257300508 RUOHBFJRSMSQFH-MBSDFSHPSA-N 489.016 3.354 0 40 JGAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257312176 UMTRRNHYWYPCOF-QGZVFWFLSA-N 451.976 3.050 0 40 JGAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260892971 FQFAVOWYQDNQCO-JSGCOSHPSA-N 459.351 3.104 0 40 JGAB CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408605902 NVOJZDPQLXUEFU-SFHVURJKSA-N 459.395 3.426 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408671004 RMZTXLJZLGSOEN-UHFFFAOYSA-N 474.318 3.126 0 40 JGAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccc(C)cc1 409028567 OVZHMPNQEHVSJC-UHFFFAOYSA-N 451.548 3.490 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 409139110 MPWHFNZDSRCDID-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)cc(OC)c2OC)C1=O 409247244 CQIIRSVLRXYUJW-OQLLNIDSSA-N 490.310 3.006 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc(CCc2nn[nH]n2)cc1 524733153 ZKQKDTSSHBNFMP-RUZDIDTESA-N 493.527 3.129 0 40 JGAB O=C1CN2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594508 HDZJGLDIKFGYDR-LJQANCHMSA-N 499.539 3.338 0 40 JGAB COc1cccc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)c1O 1642718 GZSNZQVDGGAGBN-OJJCTEDXSA-N 498.557 3.408 0 40 JGAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 2500597 KPXZIAPGFMPLKI-NRFANRHFSA-N 452.507 3.316 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)c(OC)c1 2693934 WDOHCNSNHDGKHB-UHFFFAOYSA-N 495.966 3.416 0 40 JGAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 4410680 LIEWIHPFPNEBSI-WIOPSUGQSA-N 475.545 3.388 0 40 JGAB COc1ccc(CCN2C(=S)N(C)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1OC 6878796 KRQPZNUPRVYNPO-QGZVFWFLSA-N 461.971 3.356 0 40 JGAB O=C([C@@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1 8672442 AKRWSCZQWKMELB-KWOQKUFVSA-N 477.026 3.383 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc2c1CC[C@@H](C)C2 8883359 OCXCXVILZVRLRR-CQSZACIVSA-N 497.573 3.399 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1 9096950 KEMDSZZCTQTNJZ-UHFFFAOYSA-N 458.536 3.168 0 40 JGAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)c1 9198848 YTQUZMXWTZMCAA-INIZCTEOSA-N 470.576 3.088 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1 9390016 WCGZYBZYCFBSPO-UHFFFAOYSA-N 450.944 3.216 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(Cl)cc4c3OCOC4)c2)C[C@H](C)O1 9390245 MOKSWKADLDNHMF-GJZGRUSLSA-N 481.954 3.361 0 40 JGAB COc1ccc(-c2nc(CC(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)cs2)cc1 9533704 SYPVDKIDEWLFHG-QFIPXVFZSA-N 479.558 3.014 0 40 JGAB COCCN(CCOC)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1 9539790 RIMJKVAAASSPIS-UHFFFAOYSA-N 456.568 3.156 0 40 JGAB COc1ccc(/C=C/C(=O)NCCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 9545881 OUAXQGPLXKIXCA-XVNBXDOJSA-N 499.416 3.395 0 40 JGAB Cc1cc(C)cc(OCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@H]2CCCO2)c1 9582329 BXJVTNBRQSRMTR-HXUWFJFHSA-N 485.606 3.432 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 9613217 IZDLEJFCMBDTRR-UHFFFAOYSA-N 498.513 3.045 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 9665224 LTGINXYWAUULBQ-KRWDZBQOSA-N 475.325 3.468 0 40 JGAB COc1cc(CN(C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1 9683940 CNBPJUIADXAUQJ-UHFFFAOYSA-N 469.563 3.263 0 40 JGAB Cc1ccccc1[C@@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9704122 XVZXTJMDKKBOLL-QGZVFWFLSA-N 456.520 3.101 0 40 JGAB COc1ccc(-n2ccn(CC(=O)Nc3ccc(Br)cc3F)c(=O)c2=O)cc1Cl 9808686 UGEKROAUKNFXNV-UHFFFAOYSA-N 482.693 3.202 0 40 JGAB Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)n1C[C@@H]1COc2ccccc2O1 9884144 DETFAWCMQLYPKA-GOSISDBHSA-N 487.512 3.232 0 40 JGAB COc1ccc(OC)c2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12 10187060 YYFMTGONJVEECK-NSHDSACASA-N 453.567 3.167 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(C)cc2)cc1 10540668 QZWAPXQIIDXKFI-UHFFFAOYSA-N 473.639 3.437 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)cc1C(=O)N1CCC(C)CC1 10544092 BZUKFSHQRDXGQL-BGYRXZFFSA-N 465.660 3.214 0 40 JGAB COc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(C)C(=O)[C@@H]1S(=O)(=O)c1ccc(Br)cc1 12438056 GODHHKGSQCRJPA-YVWKXTFCSA-N 466.353 3.355 0 40 JGAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12522740 DENWGYYIAALHIJ-SFHVURJKSA-N 491.585 3.243 0 40 JGAB C[C@@H](O)CNc1nc2ccccc2n1CC(=O)Nc1cccc(I)c1 12525398 ZHXZCWLEVMUWSI-GFCCVEGCSA-N 450.280 3.072 0 40 JGAB COc1cccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)c1 12767742 WXLRGGPVGUAJDS-HSZRJFAPSA-N 482.606 3.431 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2F)cc1S(=O)(=O)N1CCOCC1 12774518 ZHIBEWXTLBSCEH-XVNBXDOJSA-N 454.907 3.161 0 40 JGAB CC(C)[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NC(N)=O 12814312 PSULVEPYSLJIJB-KRWDZBQOSA-N 463.947 3.463 0 40 JGAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)cc1 13163417 LXYAUKARYTZWBX-GOSISDBHSA-N 484.578 3.274 0 40 JGAB CCn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccoc1C 13392687 XMIWOONXHJYXKE-GOSISDBHSA-N 453.524 3.252 0 40 JGAB CC(C)[C@H](C(=O)NCc1ccccc1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502775 QYKHRJKONUDUQF-XMMPIXPASA-N 499.658 3.396 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 13847402 WAKAEYGZMKYNGC-UHFFFAOYSA-N 473.664 3.154 0 40 JGAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 14245178 GSZYMUZZSNLIDP-UHFFFAOYSA-N 472.607 3.170 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1SCC(=O)NCc1ccco1 14246630 UBODPKDCMZSDQP-UHFFFAOYSA-N 462.531 3.197 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(O)c(Cl)cc34)CC2)cc1C 15624021 OHRZLAKSNYIUJC-UHFFFAOYSA-N 462.955 3.275 0 40 JGAB CCOc1c(Br)cc(Br)cc1CNCCSc1nnnn1C 16688072 DINSWQJGAJPVKD-UHFFFAOYSA-N 451.188 3.016 0 40 JGAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nnc(SCc2ccccc2F)s1 16806255 MALKTGUZANAMBT-LZDSYCOUSA-N 458.540 3.105 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nccc(C)n2)cc1 17306571 HFLIAZMKYOOCAS-UHFFFAOYSA-N 468.535 3.063 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2cc(Br)ccc2OC)C1=O 17957543 XYUNMPHREFCEAQ-QFIPXVFZSA-N 474.355 3.273 0 40 JGAB COc1ccccc1N1CCN(C(=O)COC(=O)COc2ccc(Cl)cc2Cl)CC1 18170323 WYMMUYWPVFCHTJ-UHFFFAOYSA-N 453.322 3.273 0 40 JGAB CCOC(=O)c1sc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)n2)nc1C 19819557 RXRQSEIOGCXVLM-UHFFFAOYSA-N 480.594 3.428 0 40 JGAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1 19897904 IAELZVRKKFQFHH-UHFFFAOYSA-N 485.009 3.370 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(OC)cc3)cc2c1 20109208 CMHDJTJKHCYQTR-UHFFFAOYSA-N 464.566 3.465 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(=O)oc2c1 20622738 HTXOLNQNWPEPSO-UHFFFAOYSA-N 452.507 3.132 0 40 JGAB C[C@@H]1CN(Cc2csc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)n2)C[C@@H](C)O1 22300258 NQJULYOYXVFNMA-MBOZVWFJSA-N 468.579 3.325 0 40 JGAB COc1cc(CN(C(=S)NC(=O)Cc2ccccc2)C2CCCCC2)ccc1OCC(N)=O 22705857 VFXFWMBVPWTHLM-UHFFFAOYSA-N 469.607 3.338 0 40 JGAB O=C(NCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 26109346 RPZYXTXKVYCOHX-UHFFFAOYSA-N 462.443 3.137 0 40 JGAB O=S(=O)(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc(S(=O)(=O)NC2CC2)c1 26155275 FNRSHISNXQRBPN-UHFFFAOYSA-N 470.787 3.393 0 40 JGAB C[C@@H]1CN([C@H](C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1 32429863 MMOYWJIWWKLJME-KZNAEPCWSA-N 472.051 3.132 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3c(C)nn(-c4ccccc4)c3Cl)nc2c1 32666655 IZGGUGMGYSUYOA-UHFFFAOYSA-N 452.854 3.214 0 40 JGAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(Br)c1OCC(N)=O 32751955 NVBVQVIPRPWKCV-NTUHNPAUSA-N 462.275 3.397 0 40 JGAB Cc1cc(C)n(CCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 32906165 MFASXOOAUIIMQR-UHFFFAOYSA-N 490.608 3.294 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1 35380244 INNSIUDQSVDZIJ-UIOOFZCWSA-N 468.557 3.285 0 40 JGAB COc1cc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)ccc1OCC(N)=O 40267793 ZPOMFFXPNWOUDC-HNNXBMFYSA-N 453.426 3.311 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)[C@H]1N=C(N2CCN(c3ccccn3)CC2)NC1=O 40385391 SSWSDPCFWZFYEZ-XZOQPEGZSA-N 488.979 3.134 0 40 JGAB CCCCCN(CC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)[C@H](C)CCC 48341086 QSLNMPYHVSWYPD-LJQANCHMSA-N 457.619 3.201 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc31)CCO2 51357853 IRBMGLGMJLLBQA-UHFFFAOYSA-N 459.477 3.085 0 40 JGAB CC1(C)O[C@@H]2O[C@H](C(=O)NCc3nc4ccccc4n3Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 52538951 AFLDIEBONGPEDQ-ABMICEGHSA-N 493.560 3.097 0 40 JGAB biogenic Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)cc2F)c1=O 57493668 BTKQCYXFKACVQL-UHFFFAOYSA-N 459.449 3.256 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 57607999 CVVLPQMHNYDXHS-QFIPXVFZSA-N 466.586 3.427 0 40 JGAB CC1=CC(Nc2ccc(S(=O)(=O)c3ccc(NC4=NCCNC(C)=C4)cc3)cc2)=NCCN1 104316747 FLTJVIPOJREYSR-UHFFFAOYSA-N 464.595 3.154 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223213183 NJERLWWUPUFMLX-HXUWFJFHSA-N 483.993 3.107 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223232383 JUJYFXGAHUZXSD-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223421801 CZGYJADPLLEDMD-FQEVSTJZSA-N 495.592 3.453 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 223801855 KIGJFQOAJSMIKB-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223883650 UKAGVUBMCIUSCC-SFHVURJKSA-N 495.592 3.455 0 40 JGAB COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NCC(C)C)cc1 224475937 NABJVFABNYTDKZ-IBGZPJMESA-N 479.577 3.261 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224823345 SAFJJOWYMDLOJD-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 225011605 OGMSPNSSQJEEIK-SNVBAGLBSA-N 465.022 3.495 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)N1CCCCC1 225164510 OKKDWDKUXUSZBV-UHFFFAOYSA-N 473.595 3.143 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 225185412 SCLANSWAENKCPQ-NRFANRHFSA-N 479.602 3.354 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 225411209 XOCOMITYINZYEQ-KRWDZBQOSA-N 459.568 3.115 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3nc(-c4ccccc4C)no3)C2)cc1 225529014 IWGYDCOQSFGXAQ-GOSISDBHSA-N 454.552 3.071 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1 225543124 WPBIFULDZVDUHI-ZDUSSCGKSA-N 458.606 3.465 0 40 JGAB COCCn1nnnc1[C@@H](c1cc2cccc(C)c2nc1O)N(Cc1ccco1)C[C@H]1CCCO1 253499070 NWBSUMBMOAINBK-NFBKMPQASA-N 478.553 3.245 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)C[C@H]3c3ccc(OC(C)C)cc3)ccc21 257220582 DLHIKYKKMIKCRV-QHCPKHFHSA-N 480.565 3.246 0 40 JGAB C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 260826428 AFBDWNIKQXNRLD-BXKMTCNYSA-N 480.542 3.292 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1C 408556158 CKTOHJWAXQVDAF-FQEVSTJZSA-N 490.622 3.171 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 408663248 MTRPQUZUPSGSPA-UHFFFAOYSA-N 472.494 3.170 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 408667921 UFSKVGFPHIIUDF-IEKHGSBCSA-N 474.557 3.049 0 40 JGAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408668016 UNQZKFZXCCZPNP-UHFFFAOYSA-N 456.495 3.409 0 40 JGAB CN(Cc1ccc(OCC(=O)NCCSCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 408705745 MRQRRPQFTSWJFL-UHFFFAOYSA-N 457.017 3.160 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)ccc1Br 409163386 QUYTYMWCNJFENU-UHFFFAOYSA-N 488.411 3.476 0 40 JGAB COc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1Cl 409388601 FAYADWGNKCTOHT-UHFFFAOYSA-N 486.985 3.267 0 40 JGAB COc1cc([C@H](CC(=O)NC[C@H](c2cccs2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604404252 AGFXSLXNSBDFHU-DLBZAZTESA-N 472.563 3.371 0 40 JGAB biogenic Cc1cc(N2CCC[C@@](O)(CNC(=O)CCCn3c(C(F)(F)F)nc4ccccc43)C2)ncn1 2037880028 MMYWRCCAZMMTKD-JOCHJYFZSA-N 476.503 3.081 0 40 JGAB CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 2269497 ATMKWYKREMAHSU-UHFFFAOYSA-N 456.949 3.496 0 40 JGAB COc1cc(-c2nnc3s/c(=C\c4cccc(Br)c4)c(=O)n23)cc(OC)c1OC 2438894 ABSJUSAZIIGQEG-PXNMLYILSA-N 474.336 3.154 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 2664826 VZVODTNTWIOGNJ-UHFFFAOYSA-N 468.487 3.320 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1OC 6631695 VMVSILYJAXCQHU-SFHVURJKSA-N 468.533 3.214 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC(C)(C)C)cc1 6821937 CWKWTVDUPYHYQC-INIZCTEOSA-N 459.616 3.363 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)cc1 8776192 MYFATCVYJIHKEO-UHFFFAOYSA-N 475.611 3.288 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)C2(CCCCC2)C(=O)N1 8940047 PWUDNSOOSLNUCH-UHFFFAOYSA-N 471.583 3.323 0 40 JGAB Cc1nc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)nc(-c3ccc(F)cc3)c2s1 8955523 LNEFPOGBQKIWLK-UHFFFAOYSA-N 452.467 3.013 0 40 JGAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9056585 AJWXTVQRKSPDIS-HXUWFJFHSA-N 468.604 3.457 0 40 JGAB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCO5)c(-c4ccc5ccccc5c4)cn23)n(C)c1=O 9160552 HLQTYEPFPRSXIP-UHFFFAOYSA-N 465.469 3.225 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C3=NN(S(C)(=O)=O)[C@@H](c4ccco4)C3)c2)cc1 9203330 BYHVCCWGEGAUGY-HXUWFJFHSA-N 459.549 3.500 0 40 JGAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccc(C)cc4)s3)CC2=O)cc1 9224858 UTPCTCGGMPUCQK-KRWDZBQOSA-N 484.603 3.342 0 40 JGAB Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2)cc1 9252329 YTROUTHSLIXJDL-UHFFFAOYSA-N 477.999 3.263 0 40 JGAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9424685 JUMCWXATNOIGLB-XPNTWCBSSA-N 474.469 3.453 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)N1CCCC1 9560094 RDUJMEHKMMYOOI-UHFFFAOYSA-N 452.399 3.358 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)nc(OC)n1 9730792 SRVZFEIKQJRVLU-UHFFFAOYSA-N 492.941 3.274 0 40 JGAB O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 9741816 PSLMMVSDZMZBQO-FQEVSTJZSA-N 465.574 3.013 0 40 JGAB COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9748932 OTCBNBDANZLRMH-FQEVSTJZSA-N 473.595 3.000 0 40 JGAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCCN1CCCCCC1 9831269 OVATZYROCVLJSG-UHFFFAOYSA-N 486.620 3.407 0 40 JGAB Cc1cccc(N2N=C(C(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)CCC2=O)c1 9990634 QIUCASRIQTXZSB-UHFFFAOYSA-N 461.518 3.371 0 40 JGAB O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 10060205 AFJJEFSSVXVJEP-UHFFFAOYSA-N 463.559 3.061 0 40 JGAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 10385904 IFGUKGLAGHVZTF-UHFFFAOYSA-N 454.939 3.110 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 10444723 UJRBARFGGLNHIP-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB Cc1ccc(N(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)Cc2ccccc2)cc1 10504579 WQFUWQVSACJOMC-UHFFFAOYSA-N 483.572 3.145 0 40 JGAB O=C(CNS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1)c1ccccc1 12349797 AQCZCWXBCKKHIS-UHFFFAOYSA-N 462.483 3.207 0 40 JGAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc3ccccc3c2)c(=O)c2c1ncn2Cc1ccco1 12544394 DNQLVIGOIWXQKU-OAQYLSRUSA-N 488.544 3.394 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12601410 VPJHKSIXKIRFSZ-JOCHJYFZSA-N 479.577 3.058 0 40 JGAB Cc1sc2ncnc(OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)c2c1C 12614079 VLDOESIVIMFHCB-UHFFFAOYSA-N 454.961 3.229 0 40 JGAB Cn1c(CCC(N)=O)nnc1SCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 12757262 WAFGVJTVEBUCOO-INIZCTEOSA-N 478.534 3.042 0 40 JGAB CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12806530 ZKNXXAYZLUYVPC-UHFFFAOYSA-N 458.580 3.297 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCCn2c(=O)oc3ccccc32)cc1 12887054 IAOMXDIKVLQJHM-UHFFFAOYSA-N 482.514 3.285 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccc2c(c1)CCC2 13117482 LXDURKIGLWUDBT-UHFFFAOYSA-N 485.587 3.221 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)n2Cc2ccco2)c1 13120624 LTRUFGXJQCRHJT-UHFFFAOYSA-N 475.578 3.126 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1-c1ccccc1Cl 13165121 HQVDWZVBXVOVQT-UHFFFAOYSA-N 494.935 3.414 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1 14084458 BUWMZISNMRYLEK-PMACEKPBSA-N 485.537 3.215 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 15946005 YLNNEEYSDNKIGD-UHFFFAOYSA-N 450.532 3.296 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(OC)cc4OC)no3)CC2)cc1 16954391 QEEATZDQPKXEGY-UHFFFAOYSA-N 459.524 3.331 0 40 JGAB O=C(Nc1nc2ccccc2[nH]1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 17304466 SXIGDMNIMVSVIB-UHFFFAOYSA-N 450.476 3.387 0 40 JGAB Cc1cc(Br)c(OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(Br)c1 17892472 ZEPHQYZUQJCUDC-GFCCVEGCSA-N 481.206 3.077 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20035682 NWBPNEVXRLRYGJ-UNMCSNQZSA-N 474.623 3.253 0 40 JGAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20486619 APVOZHRFPJNYGT-UHFFFAOYSA-N 450.560 3.368 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)c1C 21442586 HEPFOBLRKRVDAH-INIZCTEOSA-N 496.593 3.270 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(Cl)cc1 21601046 BCTDYIYIWHSIRA-LPHOPBHVSA-N 479.027 3.442 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1ccc(F)cc1 22785261 BVSPLUXPVLJOSP-RUZDIDTESA-N 484.572 3.488 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)NCc1cccc(Cl)c1 22912629 ZDMPZQLDSJCBQF-UHFFFAOYSA-N 468.907 3.231 0 40 JGAB COc1ccc(CN2CCN(C(=O)CCc3c(C)nn(CC(C)C)c3C)CC2)c(OC)c1OC 24134738 KMRSOIZSVVZLED-UHFFFAOYSA-N 472.630 3.459 0 40 JGAB Cc1ccc(Cn2cccc/c2=N\C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)cc1 24974222 QZPMPSLYUJVXJL-QYRBOEITSA-N 465.575 3.043 0 40 JGAB CCN(CC)C(=O)CSc1nnc(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)s1 24991789 UXPMATNSWNYQNS-UHFFFAOYSA-N 497.712 3.385 0 40 JGAB NS(=O)(=O)c1ccc(OCCSc2nc(-c3ccccc3Br)n[nH]2)cc1 27317290 ZNURJGWBYCVOFO-UHFFFAOYSA-N 455.359 3.053 0 40 JGAB COc1ccc(F)cc1CN1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1 28732024 MVNKYIAMDYYVHX-UHFFFAOYSA-N 480.540 3.114 0 40 JGAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 32727425 DPXFULZSZAGPOC-JIPXPUAJSA-N 493.560 3.377 0 40 JGAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 32837571 SMMQSWKQRYIKGO-RTBURBONSA-N 477.492 3.133 0 40 JGAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 32911905 OMOPEXSNSLAVGB-INIZCTEOSA-N 493.832 3.385 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4F)c3N)c(C)o2)cc1OC 33291691 RRMPBJMUKKPDEJ-UHFFFAOYSA-N 452.446 3.281 0 40 JGAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 33936733 XJQWLLABMKRGSC-BWKNWUBXSA-N 470.577 3.458 0 40 JGAB O=C(CN1CCN(Cc2ccccc2)CC1)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O 35402684 ZLPFMAZRSDRGBP-CJLVFECKSA-N 499.036 3.310 0 40 JGAB CCN(CC)CCn1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)nc2ccccc21 36648974 WCMGKZZQJMHYCG-SANMLTNESA-N 476.581 3.092 0 40 JGAB CCc1c(C)nc2n(c1=O)CN(CCCN1CCOCC1)CN2c1cccc(C(F)(F)F)c1 38830038 UCBXDQDGFJZHPU-UHFFFAOYSA-N 465.520 3.224 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1OC 57493036 UJSKCWWHNKELDM-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(Br)cc1F)O2 64988688 JNPSMJAYDXTATO-KRWDZBQOSA-N 457.321 3.452 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689687 FFCKUQCCLKFRCF-VWLOTQADSA-N 494.592 3.087 0 40 JGAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4cccnc4)cc32)n1 96156389 BVTBDOAGROVOCC-OAQYLSRUSA-N 467.533 3.371 0 40 JGAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 100207834 UBAKJWQJJKFCMI-DBHNTLKXSA-N 459.399 3.276 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102937059 PDOQZTULYUMGTA-HDICACEKSA-N 477.517 3.236 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCCC[C@H]1C 108871222 YEZUGAFMUIIEHX-HUUCEWRRSA-N 495.985 3.491 0 40 JGAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C(C)C 223298302 PPOVDQDUTIRTQC-INIZCTEOSA-N 462.568 3.499 0 40 JGAB CC[C@@H](NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 223317929 OYOLVULEQSNIKX-GOSISDBHSA-N 450.557 3.054 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223475699 POKOTHZJZDKKAA-HXUWFJFHSA-N 499.555 3.067 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224151031 AJFUZHVFGPOYCI-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224151715 SQRLOKPSQYDRSY-QFIPXVFZSA-N 473.639 3.267 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225104892 DFDXQPVLRTVQGS-LEWJYISDSA-N 473.639 3.401 0 40 JGAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)c1cn2c3c(cccc3c1=O)CC2 225239642 AZROWKWYKVMFHN-LICLKQGHSA-N 452.561 3.266 0 40 JGAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225252877 FQFAVOWYQDNQCO-GXTWGEPZSA-N 459.351 3.104 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@@H](c4ccc(C(F)(F)F)cc4)C3)ccc21 257342975 ZQUWOVGOTPHACC-HXUWFJFHSA-N 490.482 3.477 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)cc1)S(C)(=O)=O 260746095 RMTJWFHULRKNAP-QRWLVFNGSA-N 450.557 3.134 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260993063 CWWAZAUEPADBIY-MSOLQXFVSA-N 480.030 3.438 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408668079 QVBPBLJYXDHPTO-LTSYSURUSA-N 474.513 3.189 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409075707 ZGAMQTMONMSMRX-SMAHKZHFSA-O 474.537 3.037 0 40 JGAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CN(C(=O)c3cc(C(F)(F)F)n[nH]3)CCO2)n1 585263616 VSPHGQPSZALWBM-CYBMUJFWSA-N 453.450 3.249 0 40 JGAB COC(=O)C[C@H](c1ccc(OCc2ccccn2)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418569 WXESKESBKVCMHC-HSZRJFAPSA-N 488.544 3.497 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1 922251 SNOGKFRNPQRXAJ-UHFFFAOYSA-N 472.592 3.449 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2301365 IHNFRJIPKXHTMR-FNGUVFISSA-N 468.962 3.460 0 40 JGAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2623042 AHVPTMDEWYGOFZ-UHFFFAOYSA-N 496.541 3.295 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1cc(Cl)ccc1Cl 3263707 BDYMKWQADDYVOF-INIZCTEOSA-N 475.325 3.468 0 40 JGAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Br)cc3Br)nc2n1 3291812 FHTRVXWJJMFOFW-UHFFFAOYSA-N 483.120 3.062 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 3306461 LKVASKGSZOBEAB-UHFFFAOYSA-N 488.953 3.376 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(OCC)cc2)CC1 6267807 CTELCKUMDTWVRO-UHFFFAOYSA-N 460.552 3.301 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N1CCC(Cc2ccccc2)CC1 8707505 BUGNAKLRNVLOLS-UHFFFAOYSA-N 459.637 3.440 0 40 JGAB CC(C)c1ccc(-c2nnn(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)cc1 8718459 SGDLDXMELMXTME-UHFFFAOYSA-N 462.963 3.006 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 9021683 KXVRDVOKKFDHFH-IUODEOHRSA-N 466.947 3.430 0 40 JGAB CCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1nnc(-c2cccs2)o1 9056431 GVBAKDWQFGBLNU-UHFFFAOYSA-N 489.623 3.433 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 9153995 BNGPTEIIRRUWSQ-RAFMOHDBSA-N 477.648 3.433 0 40 JGAB CCn1c(SCC(=O)Nc2nncs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9289786 PTLYRYGTZWKGKQ-JTQLQIEISA-N 451.965 3.025 0 40 JGAB COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)cc(OC)c1 9341096 ZDCICGDWMMRLNV-QFIPXVFZSA-N 474.517 3.422 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1 9416440 XKGJVRWQALCLAU-UHFFFAOYSA-N 451.870 3.051 0 40 JGAB CC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 9448464 SRNIGPNEZMQUFI-QFIPXVFZSA-N 489.959 3.181 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2ccccc2=O)ccc1N1CCCCC1 9634372 JPRZBKNZMORGPZ-UHFFFAOYSA-N 496.589 3.287 0 40 JGAB CC(C)CN1C(=O)/C(=C\Nc2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)C(=O)NC1=S 9635391 FYUALVKNENRAAL-WQRHYEAKSA-N 493.010 3.336 0 40 JGAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748227 ZQCJTENQENEDDW-HXUWFJFHSA-N 475.586 3.439 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9779432 UTKVQIIXHNMRNL-MRXNPFEDSA-N 450.944 3.084 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)C1=O 10021617 BGWSNHAMJSUEJG-OAQYLSRUSA-N 475.885 3.349 0 40 JGAB O=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 10215208 AXNMNGJSEIZMBV-JOCHJYFZSA-N 468.531 3.279 0 40 JGAB COc1ccc2cc(CNC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)ccc2c1 11125171 CISZOXPVRLPLNK-UHFFFAOYSA-N 463.559 3.326 0 40 JGAB O=C(c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccccc2)CC1 12324280 JHJDSIWSWSTMEK-UHFFFAOYSA-N 453.539 3.267 0 40 JGAB Cc1cc(NC(=O)COc2ccc(Cl)cc2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444276 POMGTVAKVNSCNA-UHFFFAOYSA-N 475.896 3.274 0 40 JGAB CC(C)Cc1noc(COC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)n1 12558226 NUGGKOJETJCIGL-UHFFFAOYSA-N 484.578 3.136 0 40 JGAB CCc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1N1CCOCC1 12597956 BHCLOMKSRWYJJA-UHFFFAOYSA-N 463.563 3.136 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccccc2C(F)(F)F)c(=O)[nH]c1=O 12921124 NAPQTCTUMLEDAI-UHFFFAOYSA-N 450.417 3.378 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 13501544 BNRIKSJQRHRUDD-RUZDIDTESA-N 494.523 3.182 0 40 JGAB CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)c1 13639105 YSDYEFMJTGQKQV-IZHYLOQSSA-N 486.663 3.422 0 40 JGAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 13647889 UUBYEWIMGZRZKS-WMZOPIPTSA-N 456.296 3.055 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 13678783 NAEPIWCFHQZSFT-UHFFFAOYSA-N 458.580 3.395 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959795 RDYSRHQUYXPDQM-SODQHWRNSA-N 495.579 3.215 0 40 JGAB biogenic Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(C3CCCC3)nc2n(C)c1=O 17148812 ZHINBVDKRCDNNL-UHFFFAOYSA-N 493.511 3.434 0 40 JGAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3nccnc3-c3nc4ccccc4s3)nnc12 19234089 CXXUWNQCDIYXEV-UHFFFAOYSA-N 469.486 3.005 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19501973 YZHXYLSRGNNZEV-MTPWMDRRSA-N 494.544 3.068 0 40 JGAB COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCC3)CC2)c1OC 19567490 IDPCEAGXLYFHFT-DEOSSOPVSA-N 462.598 3.388 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(F)cc1)OCO3 19940485 UHVWGAVQSQVXDQ-UHFFFAOYSA-N 498.580 3.317 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2F)cc1 20097804 MCJGCCIHFNOWNE-UMSFTDKQSA-N 487.597 3.303 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 20462609 WZYRAHBCCSHQSC-XMMPIXPASA-N 482.558 3.319 0 40 JGAB Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 20614472 BULRBPXTCNMRFZ-DEOSSOPVSA-N 486.572 3.342 0 40 JGAB COc1ccccc1N1CCN(C(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)CC1 20716960 LZTWDWLYUHYTOG-UHFFFAOYSA-N 481.984 3.246 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(Cl)cc3Cl)c2)CC1 20921161 KSMACZONEWWRIV-UHFFFAOYSA-N 471.362 3.203 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)CNC(=O)c1ccc(C)s1 21141130 XAQBECOBQOTWFL-UHFFFAOYSA-N 474.457 3.012 0 40 JGAB COc1ccccc1NC(=O)Cc1nc(COC(=O)CCn2c(=O)n(C)c3ccccc32)cs1 21733463 SQDLBMDZRUAYDV-UHFFFAOYSA-N 480.546 3.120 0 40 JGAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 21875876 MLEWQRKTLJUGBR-UHFFFAOYSA-N 499.898 3.347 0 40 JGAB COC(=O)CNC(=O)c1ccc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)cc1 22966888 GOTRZXUMGHRDSC-UHFFFAOYSA-N 456.549 3.391 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N(Cc1cccc(Br)c1)C1CC1 23196689 QTQUQSDGHFUAIV-UHFFFAOYSA-N 478.412 3.436 0 40 JGAB Cc1cc(NC(=O)CSCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)no1 23323378 RBOJXDGSIIFEGG-UHFFFAOYSA-N 480.612 3.167 0 40 JGAB Cc1csc2nc(COC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc(=O)n12 23701689 DFSRCOKHDVKOBA-UHFFFAOYSA-N 452.458 3.438 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613382 DPIUNINDQKSXKU-UHFFFAOYSA-N 468.978 3.388 0 40 JGAB biogenic C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32671952 AHABXEGKAILGSW-CRAIPNDOSA-N 487.603 3.311 0 40 JGAB C[C@@H]1CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)C[C@@H](C)O1 32876780 NKYIEKAHZCBSAF-ZACQAIPSSA-N 455.584 3.333 0 40 JGAB O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2O)c(=O)[nH]1 35643744 SERBFLXSXXCIFH-BFLUCZKCSA-N 470.525 3.194 0 40 JGAB in-vitro COc1ccccc1N1CCN([C@@H]2CCc3c(ccn3S(=O)(=O)c3ccc(C)cc3)C2=O)CC1 36382106 RHLUSTXOZBZNAS-XMMPIXPASA-N 479.602 3.362 0 40 JGAB CS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4ccc(OC(F)(F)F)cc4s3)CC2)cc1 36708151 LRHGNYSQLREJST-UHFFFAOYSA-N 499.536 3.490 0 40 JGAB CCN(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1cc(C)ccc1OC 39986058 ZIJYBEIRWCPAMS-UHFFFAOYSA-N 456.948 3.324 0 40 JGAB O=C(NCCn1nc(-c2cccs2)ccc1=O)[C@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 49371934 HROXLCOPGQLXPL-KRWDZBQOSA-N 476.562 3.055 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1 57428094 AHFMQUWJOWVZNL-UHFFFAOYSA-N 453.495 3.450 0 40 JGAB CCCS(=O)(=O)N[C@@H]1CCN(C(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)C1 58315868 LFAYMEBLRWMAKW-OAHLLOKOSA-N 473.426 3.269 0 40 JGAB COc1ccc(CCNC(=O)C(=O)NCCOc2ccccc2Cc2ccccc2)cc1OC 59417455 RPEONPDTQBRXHB-UHFFFAOYSA-N 462.546 3.149 0 40 JGAB COc1cccc([C@H](C)NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c1 67300795 IFBFDXAAOATSOI-HNNXBMFYSA-N 455.942 3.293 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689686 FFCKUQCCLKFRCF-RUZDIDTESA-N 494.592 3.087 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(Cl)c5)CC4)c3CO2)cc1 97943621 BOZIILRSPAVEAD-NRFANRHFSA-N 465.941 3.110 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 101166245 HZUZEYLUVMJUTD-QZTJIDSGSA-N 462.293 3.324 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222817687 WDJWBYTVGLNZAK-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O 223542532 JOEQYGDAQBRGBV-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O 224761128 ZUEGXIZMSOKOOB-UHFFFAOYSA-N 458.939 3.229 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224908519 VBXDZRPULLJGNL-KRWDZBQOSA-N 461.584 3.408 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)ccc21 225179364 VIGVSCCDBMTVEN-CQSZACIVSA-N 463.581 3.446 0 40 JGAB CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225636786 LRZMWGWNSGZVQE-UHFFFAOYSA-N 460.581 3.490 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CCc3ccc(S(=O)(=O)NC)cc3)c2)cs1 226050964 NWPZENKPJIBSDL-UHFFFAOYSA-N 460.581 3.340 0 40 JGAB Cc1ncnc(C)c1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C)CC1 252484763 GGZUFHOHIXIYOI-HNNXBMFYSA-N 462.520 3.323 0 40 JGAB Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)C(C)(C)NC(=O)CCc3ccccc3)C2)n1 257286743 PMVQFDQSOXDRKK-SANMLTNESA-N 451.615 3.259 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)C2)cc1 260770963 VOHMFDDPDMMQCX-INIZCTEOSA-N 456.486 3.431 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1OC 260928660 KDSHHDCNDWIYJG-QGZVFWFLSA-N 472.563 3.207 0 40 JGAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1 408658743 IMQYTTKLCMFUOB-UHFFFAOYSA-N 459.296 3.460 0 40 JGAB COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)N=C3N=CNN32)cc1Br 408702307 BAGUBSRTTGEVNG-IBGZPJMESA-N 454.328 3.307 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCN(c2ccccc2)CC1 408970798 KMPMKVMEHXHWLI-UHFFFAOYSA-N 492.439 3.199 0 40 JGAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NC1CCN(Cc2ccccc2)CC1 1889021133 RCYGLEIFFQOTCF-UHFFFAOYSA-N 473.552 3.473 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 2234144 INUNGSHBPIMLDP-IBGZPJMESA-N 457.596 3.156 0 40 JGAB COc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2n1 2371829 WJHQELJQULYJQK-DQRAZIAOSA-N 484.512 3.430 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cc(C)ccc3C)c(O)n2)cc1 2693288 KYKQMZKOEDZRRO-UHFFFAOYSA-N 459.549 3.371 0 40 JGAB Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccccc2Br)s/c1=C(/C#N)C(=O)NC(C)C 3362246 KBMSVMXDEQHDCD-IWWGZXEYSA-N 496.430 3.306 0 40 JGAB COc1ccc([C@H](CC(=O)O)NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)cc1OC 8878117 LPYYAQGNKZMYPI-SFHVURJKSA-N 455.463 3.089 0 40 JGAB biogenic O=S(=O)(NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2 8968186 RUBZABGGZBBVRR-SFHVURJKSA-N 469.537 3.109 0 40 JGAB C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9336997 HQWDHIDBVCNHFL-ZBFHGGJFSA-N 497.668 3.033 0 40 JGAB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 9373408 LGOFGVBHMSBQLQ-UHFFFAOYSA-N 454.310 3.479 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9603421 ZNFKVCRCALXODG-HXUWFJFHSA-N 471.517 3.176 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 9615258 ITNVWAPTXSCGJW-NRFANRHFSA-N 493.585 3.429 0 40 JGAB C[C@@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc2ccccc2o1 9620461 RMGHKUMXVXHGFD-QGZVFWFLSA-N 459.543 3.146 0 40 JGAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC(c1ccccc1)c1ccccc1 9665838 HRCJFWAZMPYOOL-UHFFFAOYSA-N 481.593 3.428 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccco1 9725681 MLFNJWUWFUZRKY-NRFANRHFSA-N 467.547 3.044 0 40 JGAB COc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1 9973976 AVWVPZSBEOGDPS-FCHUYYIVSA-N 493.468 3.178 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)NC)c1C 10021626 APMGVUGWCXWJOQ-UHFFFAOYSA-N 474.322 3.090 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)c2ccccc2O1 10037344 JIROGNSJZHZYQU-FQEVSTJZSA-N 450.564 3.016 0 40 JGAB COc1ccc(NC(=O)c2ccc3c4c(cccc24)CC3)cc1S(=O)(=O)N1CCOCC1 10440974 ATSZJDZGYFXODY-UHFFFAOYSA-N 452.532 3.220 0 40 JGAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4)c3n2)c1 11695394 ZCOKPJKRRPTDFG-UHFFFAOYSA-N 485.504 3.350 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)cc1 11913715 JNRAQFOWDCFHBO-SFHVURJKSA-N 496.589 3.304 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)cc1 12415211 VDSORBQYRIGWFQ-UHFFFAOYSA-N 488.591 3.144 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)c(C)c2)CC1 12634282 GMRHCNIIDVSJHO-UHFFFAOYSA-N 498.571 3.463 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 12691497 DGQYURJHFJLFJS-JOCHJYFZSA-N 482.606 3.219 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2cccc3c2OC(C)(C)C3)c1 12764534 RUOQZEMPZFKPSG-UHFFFAOYSA-N 462.568 3.457 0 40 JGAB COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)sc2c1CC[C@@H](C)C2 12796733 QDDPXSDHDKKQDX-CYBMUJFWSA-N 478.592 3.121 0 40 JGAB Cc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1C 12832943 IWSINQOWVZTRBS-UHFFFAOYSA-N 493.656 3.361 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(Cl)cc1Cl 12870750 MUSPWNHRTXQCHZ-UHFFFAOYSA-N 468.406 3.427 0 40 JGAB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)/C=C/C=C/SC 13029479 SWLLCIOFUOIJOJ-GGBAPFJFSA-N 496.589 3.031 0 40 JGAB COc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)coc2c1 13030455 LATYWCWNOZIZQV-HZPDHXFCSA-N 458.536 3.421 0 40 JGAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 13109642 GSBYTMGRZWHBJN-FQEVSTJZSA-N 469.969 3.265 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 13265075 ZHJOXDMZKSCGLA-UHFFFAOYSA-N 480.495 3.134 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508684 DJKWVYZBBVVUMP-XMMPIXPASA-N 491.573 3.233 0 40 JGAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c3nnnn3c2c1 13513745 JLYPFCDWXDOERR-HSZRJFAPSA-N 487.543 3.425 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N4C[C@H](C)O[C@H](C)C4)cc3)ccc12 15041050 OCVRLHHKKHAZJG-HDICACEKSA-N 465.502 3.473 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1 15471034 CWYHOIQJNPBWER-UHFFFAOYSA-N 479.558 3.157 0 40 JGAB O=C(c1c(F)cccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1 15780578 BZWJIPXBQKHTPB-UHFFFAOYSA-N 456.898 3.272 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2c[nH]c3ccccc23)c1 16045625 WEQYPZWKAZDWDU-GOSISDBHSA-N 495.630 3.462 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1-c1ccccc1C)[C@H]1CCS(=O)(=O)C1 16072144 AAXUMXIRUBVDQZ-MJGOQNOKSA-N 485.635 3.154 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859841 XMQUCQOVTDUVST-OAHLLOKOSA-N 450.944 3.292 0 40 JGAB CN1C[C@@H](NS(=O)(=O)c2ccc(F)cc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464138 HMNWZAYRFTVPMT-YOEHRIQHSA-N 486.447 3.498 0 40 JGAB biogenic,in-vitro CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)c(C(=O)NC2CCCCC2)n1 20607506 XJXCRMIGEAQUIK-UHFFFAOYSA-N 452.481 3.308 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CCCN(C)S(=O)(=O)c1cccs1)O[C@@H](C)C2 21404270 OESRCZIYWNEQDJ-HNNXBMFYSA-N 452.598 3.187 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 23679749 QLLZWAOPTPHHCY-GOSISDBHSA-N 478.014 3.098 0 40 JGAB CC(=O)N[C@@H](CC(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1)c1ccc(Cl)cc1 24423853 VPCINPQBIUQULD-KRWDZBQOSA-N 458.881 3.301 0 40 JGAB Nc1nc(CN2CCN(C(=O)COc3ccc(Cl)cc3Br)CC2)nc2ccccc12 24991976 LMAOMJWDJMGLRO-UHFFFAOYSA-N 490.789 3.351 0 40 JGAB COCCN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 25095620 ARZMQVVOCGQUFS-UHFFFAOYSA-N 458.492 3.098 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)CC1 28206659 MXOBNIZGUQNTQY-UHFFFAOYSA-N 477.586 3.409 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CCN2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 29820619 RJJBZQJUJHPTRG-IBGZPJMESA-N 499.420 3.463 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1C 32911086 SEIRWWXDSRVWMS-UHFFFAOYSA-N 487.603 3.271 0 40 JGAB COc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)c(OC)c1 33296770 VSBQKZMZBLZMPL-UHFFFAOYSA-N 450.495 3.053 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325563 AUAPPPHNVSHDKV-JOCHJYFZSA-N 482.581 3.320 0 40 JGAB COc1ccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)cc1 33331800 QIKCVKFKOWFIHJ-UHFFFAOYSA-N 480.590 3.166 0 40 JGAB COc1ccc2c(c1)cc(C(=O)N[C@H](C)C(=O)N1CCN(c3cccc(Cl)c3)CC1)n2C 36569512 UFKQVTLXNAKKDM-MRXNPFEDSA-N 454.958 3.307 0 40 JGAB C[C@@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(F)cc1 38756034 SBSQZIVJGGZGTI-GFCCVEGCSA-N 476.311 3.074 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38854453 RRVBXAHPYOIASY-LJQANCHMSA-N 465.959 3.034 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 57640858 CXQBSZSHJMHUPM-JOCHJYFZSA-N 490.564 3.352 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 59418557 KCOQCNNBFLBVKM-HVUZKSCUSA-N 485.565 3.355 0 40 JGAB CNC(=O)c1ccc(CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 62273446 AUVIZAPEWFRARB-UHFFFAOYSA-N 485.632 3.439 0 40 JGAB O=C(/C(=[IH2]\c1ccccc1)S(=O)(=O)C(F)(F)F)c1ccccc1 97436610 BGLWFUSLNKHJEU-UHFFFAOYSA-N 456.223 3.239 0 40 JGAB in-vitro COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1 102771746 VEAQUXCUBFJKFA-WBAXXEDZSA-N 485.562 3.443 0 40 JGAB Cc1c(C(=O)NCc2cccc(CN3CCO[C@@H](C)C3)c2)nnn1-c1cccc(Br)c1 109048976 VFHVPMFGPFMVIH-INIZCTEOSA-N 484.398 3.489 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1 222745881 ZUUCUKKKXNHFEJ-UHFFFAOYSA-N 467.385 3.448 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223235831 BGFDGHBHQSBMMT-OAQYLSRUSA-N 499.555 3.204 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223673926 QKNVTWMYHRBAGN-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224622888 GZKRWRIGFKFVBJ-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)NC(C)C 224674097 HIWKRKLTDICWEE-UHFFFAOYSA-N 459.612 3.298 0 40 JGAB CC(C)(C)CCN1CCN2C(=O)c3ccccc3OCC[C@@H]3CCC[C@@H](CNC(=O)[C@@H]2C1)O3 253402378 OELTWYGWBTVVFW-ONTIZHBOSA-N 457.615 3.086 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)c1 408652851 DCZZPTSSSPUFGS-OALUTQOASA-N 466.490 3.179 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408725877 LNXFJLHXVILBIN-KEBMYNNESA-N 482.945 3.180 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382564 RUYHVDPIWCSEBY-FAYOUJPWSA-N 455.505 3.024 0 40 JGAB biogenic,in-vitro COc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 879675 UZTQAMVFBBYTLG-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4ccccc4C)nn3c2=O)cc(Br)c1OC(C)=O 2415387 XNROYDQCSUYVDU-YVLHZVERSA-N 486.347 3.371 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 3128395 MYTQMJGVNBVUEH-GOSISDBHSA-N 455.458 3.456 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2F)cc1OC 3359939 PSDXVEXYGKBJOB-UHFFFAOYSA-N 472.538 3.350 0 40 JGAB CCCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6481294 VHNSIYRTZRHAQW-SFHVURJKSA-N 456.547 3.337 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1 8778553 NEASZCMVORHPKA-UHFFFAOYSA-N 485.544 3.364 0 40 JGAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 8897837 DWTNQJNTBJKRGP-UHFFFAOYSA-N 478.574 3.442 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccco1 9049122 JNXMIXTVFPYWHI-OAQYLSRUSA-N 467.547 3.044 0 40 JGAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 9096381 PBHLRCNKSJTIGI-UHFFFAOYSA-N 496.427 3.327 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 9130375 QGYNUJGEKUDSKB-UHFFFAOYSA-N 454.552 3.291 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9155046 NRKAWIWVJCDOQK-GOSISDBHSA-N 458.609 3.268 0 40 JGAB CCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccc(Cl)cc1Cl 9194381 YAURDPWHRZVRLE-UHFFFAOYSA-N 480.352 3.456 0 40 JGAB CC(C)(C)NC(=O)NC(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 9196516 JCBQENVPUJSIPP-GOSISDBHSA-N 459.930 3.369 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)cc1 9354712 MDLNAQQAAJVNPX-UHFFFAOYSA-N 453.586 3.312 0 40 JGAB COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c1 9383881 ZJPGGTGLIYJCCT-UHFFFAOYSA-N 472.523 3.181 0 40 JGAB CCOc1ccc(NC(=S)NN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 9507029 QFHTYJFCLBAYNI-HXUWFJFHSA-N 450.467 3.355 0 40 JGAB C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 9519151 JWPRUCLSOZSXEI-HNNXBMFYSA-N 486.414 3.496 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 9723189 CWDLCXPFNGLIAX-UHFFFAOYSA-N 471.604 3.301 0 40 JGAB Cc1ccc(NC(=O)CSC(Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973637 XUWGLFBYDMSCQS-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(OC)c(O)c(OC)c1 10353843 YHXCTNKHUYJWTB-FQEVSTJZSA-N 472.519 3.063 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3nnc4n3CCCCC4)cc2)c1 10657502 VWGYIRYNYNKFEB-UHFFFAOYSA-N 453.568 3.352 0 40 JGAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12522679 CCMWFZVCWDSKGR-UHFFFAOYSA-N 494.495 3.296 0 40 JGAB CCCn1c(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N(CC)CC)cc3)C2)nc2ccccc21 12547798 CAUXRVPXOICGPE-GOSISDBHSA-N 497.621 3.468 0 40 JGAB Cc1ccc(-c2cc(-c3nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n3N)c3ccccc3n2)cc1 12696525 VRTXNRWDKSCEAP-HXUWFJFHSA-N 475.578 3.494 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(C(=O)CCC(=O)N4CCC(c5ccccc5)=N4)CC3)n2)cc1 12767507 HYQJEUISADSECF-UHFFFAOYSA-N 486.576 3.106 0 40 JGAB COC(=O)c1c(NC(=O)CSc2nnnn2Cc2ccc(OC)cc2)sc2c1CCCC2 12775751 PYAUSWSDWGBZHG-UHFFFAOYSA-N 473.580 3.188 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12811539 SXZUDFHKEPQNKS-UHFFFAOYSA-N 469.485 3.201 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)CSc1ccc(C(C)(C)C)cc1)C2=O 12961107 FKASFTUMLAEOOT-UHFFFAOYSA-N 461.584 3.151 0 40 JGAB O=S(=O)(c1ccccc1Cl)N1CCN(Cn2nc(-c3cccs3)[nH]c2=S)CC1 13071798 PZKDJMNOQODHGA-UHFFFAOYSA-N 456.018 3.287 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccccc1OC 13121589 DLVYKEUYDKMBEV-UHFFFAOYSA-N 471.568 3.313 0 40 JGAB Cc1cc(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccc2c(c1)OCO2 13148816 OGUBPHSZSDULNR-UHFFFAOYSA-N 490.434 3.489 0 40 JGAB Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 13149456 WBPBDFHRNSJMNJ-UHFFFAOYSA-N 460.552 3.039 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)C1=O 13164724 NSAXHDWPTRBBFM-HSZRJFAPSA-N 484.965 3.259 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)C[C@@H](C)CC4 13502552 SHHOZUGNPAYUJU-LBPRGKRZSA-N 461.613 3.359 0 40 JGAB Cc1c(CC(=O)NCCN2CCOCC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13569149 JLVILNGNEJHXJT-UHFFFAOYSA-N 454.567 3.120 0 40 JGAB Cc1ccccc1-c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1C 14069425 HDAKXISSKQESSL-SFHVURJKSA-N 456.593 3.103 0 40 JGAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)cc3)c12 14712847 XAZXGMGSPXBAAI-UHFFFAOYSA-N 468.466 3.311 0 40 JGAB COC[C@@H](C)n1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 16067172 BTYSGKHPRAZXFH-HUUCEWRRSA-N 452.536 3.070 0 40 JGAB COc1ccccc1CCNC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 16993044 LXJHPDZNNXTVFZ-GOSISDBHSA-N 494.573 3.340 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2)c1 20234138 DLBIRPPRNFXGTE-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 22231191 FDDFNYGLNJGYAX-UHFFFAOYSA-N 468.531 3.442 0 40 JGAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1cccs1 22851710 WFJUCKYMZKQEPC-HXUWFJFHSA-N 489.594 3.458 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@@H]1c1nnc2ccccn12 23700491 IAXOQCLLZOFRBF-VQIMIIECSA-N 473.986 3.147 0 40 JGAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1 23983333 IOCNLSPSUFKOGQ-UHFFFAOYSA-N 485.009 3.342 0 40 JGAB COc1ccc2nc(NC(=O)CSCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1 24761149 IXMNAHYRISYDQQ-UHFFFAOYSA-N 497.602 3.413 0 40 JGAB CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1F 24988980 XTUKCVANHGYJSM-HNNXBMFYSA-N 491.614 3.357 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1 32892927 LIZPWGLBGQNXSV-SFHVURJKSA-N 470.595 3.378 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 34746287 BAUASQXFDDWWNB-CQSZACIVSA-N 486.819 3.118 0 40 JGAB COc1cc([C@@H]2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC 37246098 HOYVBGVMYNTZLL-VCBZYWHSSA-N 474.457 3.220 0 40 JGAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 39978442 GMKJUBPCMHWBMC-UHFFFAOYSA-N 463.562 3.089 0 40 JGAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCCN(Cc2ccc(Cl)cc2)CC1 59368976 VOXNVTSDVNKVKB-GOSISDBHSA-N 455.942 3.156 0 40 JGAB COc1ccccc1N1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 62667485 AEWJTMQCQQZQHI-FQEVSTJZSA-N 486.638 3.019 0 40 JGAB COc1ccc(CNC(=O)CCn2nc(-c3ccc(Br)cc3)ccc2=O)c(OC)c1 67261645 LOEFIOQYPNIXSQ-UHFFFAOYSA-N 472.339 3.397 0 40 JGAB CCCCC(=O)N1CSC[C@@H]1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C 72235884 GISWGWDBCASDJG-MRXNPFEDSA-N 456.406 3.246 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)c(OC)c1 72270801 GPPHCTRMWAIATP-IBGZPJMESA-N 458.536 3.234 0 40 JGAB O=C(CN1CCN(c2cc(C(=O)N3CCOCC3)c3ccccc3n2)CC1)Nc1ccccc1Cl 95469621 YYFJLRYDBZJRIN-UHFFFAOYSA-N 493.995 3.121 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 95483139 CHWFOSHERHAMDI-WQTXXOFMSA-N 460.486 3.109 0 40 JGAB O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2nc(O)sc2[C@H](c2ccc(Cl)cc2)[C@H]31 169352518 FXXPMNMDMFDBKP-PYBYZOCASA-N 476.963 3.060 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222472741 HZPODAQTZSVXFQ-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 222827013 FBEBHSZZLONXID-UHFFFAOYSA-N 482.986 3.273 0 40 JGAB CCCOc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 223238572 KBNQNQIVKSNGDT-UHFFFAOYSA-N 460.596 3.106 0 40 JGAB COc1cccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Br)cc3)n2)c1 223653639 DIMZPKUTYWIKEF-UHFFFAOYSA-N 452.330 3.470 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 223886860 WFUANTNKPVYOIW-VQIMIIECSA-N 499.054 3.163 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224195393 OTPRUIITQDCDNJ-JOCHJYFZSA-N 473.639 3.267 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224752362 HERJBDAIQPWCDD-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224824753 GXRMGSACDCATKB-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCCCC1 224996087 ITBRMCMDCTUUNW-UHFFFAOYSA-N 473.595 3.349 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225052635 OHYGIUWMUIKKKA-IBGZPJMESA-N 494.057 3.400 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225262377 XLZKALJDXMSHRA-OAQYLSRUSA-N 477.602 3.234 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225560330 VINQGMBGOSHARH-KRWDZBQOSA-N 466.003 3.048 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1OC 225686918 LNRAQTITHGEYRX-UHFFFAOYSA-N 474.988 3.333 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1C 226045314 WMMNDXCGAPFHKK-UHFFFAOYSA-N 476.986 3.054 0 40 JGAB Cc1ccc(CN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4F)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1 245229537 ALTVGHAJKGIILS-KVIWNJPLSA-N 491.563 3.338 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(SCC(C)C)s3)C2)cc1 260772867 XENMQDDYSLJYLF-AWEZNQCLSA-N 470.642 3.334 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261034520 XUYOJVKHTACGRZ-LJQANCHMSA-N 489.638 3.102 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2cccc(Cl)c2Cl)cc1 408545869 AYQNJDLINXQASA-UHFFFAOYSA-N 456.395 3.271 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 408594990 DXQRPIZLXAFLCM-OAHLLOKOSA-N 497.577 3.315 0 40 JGAB COc1ccc(CCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1OC 408695806 ZTFWUJCUJOAGAK-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB C[C@H](C(=O)Nc1cccc(Br)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705008 XBFUSJQVHIFKBR-GFCCVEGCSA-N 455.330 3.014 0 40 JGAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 409189486 HBQCCGZEVIYKFA-OVCLIPMQSA-N 461.268 3.257 0 40 JGAB Cc1cccc(OC[C@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@H]2O)c1 585274394 KNEATTAQTAJCIH-CLJLJLNGSA-N 451.567 3.037 0 40 JGAB O[C@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCN3CCCCC3)c2)C1 585280579 PSGPPRNBXIMDBB-SANMLTNESA-N 458.574 3.333 0 40 JGAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCN3CCCC3=O)cc2Cc2cccc(c2)C1 643580668 RPCWGLCLKUULQE-UHFFFAOYSA-N 493.648 3.497 0 40 JGAB Cc1cc(F)cc(CN2[C@@H]3CN(Cc4ccc(Cl)c(F)c4)C[C@@H]3OCCS2(=O)=O)c1 1534645816 HWYALOZNPMYGCA-RTWAWAEBSA-N 456.942 3.342 0 40 JGAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 676690 JMAQDBAREIOAPC-UHFFFAOYSA-N 461.609 3.498 0 40 JGAB aggregator COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc(OC)c1OC 1364059 CSVYJPAWQFSABP-HNNXBMFYSA-N 459.524 3.331 0 40 JGAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3233279 AXCFJNPZOUIAJV-UHFFFAOYSA-N 485.587 3.162 0 40 JGAB COc1cc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)cc(OC)c1 4222845 HDLMLVMODYNNON-MTQWCTHYSA-N 496.438 3.236 0 40 JGAB biogenic,in-vitro Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281352 GYTHJIRAPMZIPW-XMMPIXPASA-N 485.548 3.470 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)[C@H](NC(N)=O)c3ccccc3)cc2)cc1C 8988612 BPVKRCLLUXGVNL-JOCHJYFZSA-N 467.547 3.444 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc(OCCc3ccccc3)cc2)C1=O)N1CCOCC1 9233225 MMEVKYNXNBXRFJ-LTGZKZEYSA-N 452.532 3.203 0 40 JGAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 9332352 WASNZCDMELQKKI-VABKMULXSA-N 474.469 3.239 0 40 JGAB COc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(F)cc2)cc(OC)c1 9405344 IWYPSYOZVZTSMZ-UHFFFAOYSA-N 481.509 3.122 0 40 JGAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n1 9431771 VGHRMIJFMCMPEJ-STQMWFEESA-N 471.004 3.292 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9664775 SJTSPQZGXPEBGR-SFHVURJKSA-N 450.944 3.292 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N(C)c1ccccc1)c(=O)n2Cc1ccccc1 9670034 APTVHNNCUJVKIR-UHFFFAOYSA-N 459.550 3.117 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)NC(=O)NC3CCCCC3)cc2)cc1 10148358 PMDSIUNXZYMTIY-UHFFFAOYSA-N 487.578 3.135 0 40 JGAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1 10433697 IOFOTSPIRWVJRF-UHFFFAOYSA-N 494.392 3.404 0 40 JGAB Cc1nc2cc(F)ccc2cc1C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 10924589 ANQYWRPGEYXUQP-UHFFFAOYSA-N 456.495 3.434 0 40 JGAB COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\NS(=O)(=O)c2ccccc2)cc1 12437634 FSNPFNWUARMZQV-LCUIJRPUSA-N 479.514 3.497 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12588528 TZVGJBYKVPGEFO-UHFFFAOYSA-N 492.041 3.277 0 40 JGAB CCc1cccc(-n2c(SCC(=O)N(C)Cc3ccsc3)nnc2N2CCOCC2)c1 12609949 HRTHVLDLZPLOSB-UHFFFAOYSA-N 457.625 3.479 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 12750434 KUBXCDWAEJLEBS-JOCHJYFZSA-N 488.606 3.477 0 40 JGAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12792097 VDBUJSJAKANKMN-UHFFFAOYSA-N 467.035 3.275 0 40 JGAB CC1CCN([C@H](CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 12944091 UPPPUBQHMULOIX-OAQYLSRUSA-N 497.708 3.284 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCc4ccccc43)CC2)cc1 13031882 GREBNIVMRRZNRD-FQEVSTJZSA-N 455.624 3.486 0 40 JGAB CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)cc1 13037131 XVUZNEZHJDHSLO-UHFFFAOYSA-N 491.573 3.394 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1 13141885 MURHZBNZSCQRQP-UHFFFAOYSA-N 492.937 3.272 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13499189 MGYGIMCXOZDXPN-RDPSFJRHSA-N 496.612 3.073 0 40 JGAB CCn1c(SCCN2CCCC2)nnc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 13565181 JKUFKAKIVDYHSM-GOSISDBHSA-N 457.600 3.234 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 13583375 GCAIOFCZRLSDRU-KRWDZBQOSA-N 465.369 3.109 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccccc1 13584805 AELMNCIPLZIEKW-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB CCOC(=O)c1sc2[nH]c(/C=C/c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3Cl)nc(=O)c2c1C 14125367 NQYCKHRYQGUDNW-FYJFLYSWSA-N 496.998 3.158 0 40 JGAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(OC)c(OC)c1 14269179 YYNXHOLQLGVTBL-UHFFFAOYSA-N 457.581 3.408 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccccc3[C@@H](C)CC)C2)c(=O)[nH]c1=O 14669833 SDDILAGKBVJZTR-RBUKOAKNSA-N 497.640 3.475 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1 15081680 NMVWOWOEGWIMMJ-UHFFFAOYSA-N 476.595 3.432 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)ncnc32)cc1 15884039 MILQMCPAVLUXCX-UHFFFAOYSA-N 471.565 3.479 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 16490293 MKVXOWJRFGUOBH-UHFFFAOYSA-N 469.538 3.354 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)S(C)(=O)=O)cc1 19925842 KSLUHNUPLRALJO-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 21473074 YTXSGOUKZRNSDQ-UHFFFAOYSA-N 452.458 3.262 0 40 JGAB Cc1cc(C(=O)CSc2nnnn2-c2cccc(Cl)c2)c(C)n1[C@H]1CCS(=O)(=O)C1 21533071 AKQZDYXJHCKPPW-INIZCTEOSA-N 465.988 3.069 0 40 JGAB Cn1cnc2c1c(=O)n(CCCSc1ncnc3scc(-c4ccc(F)cc4)c13)c(=O)n2C 22699826 TURQQGQLLTXUGH-UHFFFAOYSA-N 482.566 3.427 0 40 JGAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23983875 IZSMTJYFBVPVLM-UHFFFAOYSA-N 459.531 3.440 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)c1 31065165 IXHZLVMNGHIRBS-ZDUSSCGKSA-N 477.311 3.001 0 40 JGAB COC(=O)CNC(=O)c1nn(-c2ccc(Br)cc2)c2c1Cc1cc(OC)c(OC)cc1-2 32097432 OQKHBPPNYQHBSN-UHFFFAOYSA-N 486.322 3.126 0 40 JGAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4OC)CC3)nnc12 35528760 FLACPFQQOPTFHK-UHFFFAOYSA-N 494.621 3.196 0 40 JGAB COCc1nn2c(nnc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40392207 VAXVOHLQAOHMQY-HXUWFJFHSA-N 473.464 3.260 0 40 JGAB O=C(CCCNC(=O)NC1CCCCC1)NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 58178126 OCDNCZLXPROMLJ-NRFANRHFSA-N 451.011 3.242 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3OC)Oc3cc(C)ccc32)cc1 64986401 HLTJSRXZHQQTGY-XMMPIXPASA-N 482.558 3.285 0 40 JGAB CCCS(=O)(=O)NC1CCN(c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)CC1 65547882 OKYRJZMQXHRHAH-UHFFFAOYSA-N 469.398 3.396 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102086504 KNJJNPRPAWECJH-BXWIXXPZSA-N 454.526 3.492 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104210903 XUZQJTFOHGPVPY-JYJNAYRXSA-N 466.513 3.092 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218178932 GYTUZDVWXFXFPM-RBUKOAKNSA-N 480.922 3.121 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222671401 RPQDXEWJBMEVRY-OAHLLOKOSA-N 486.421 3.086 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222928498 GQXYVOPTQMJXLN-HNNXBMFYSA-N 486.421 3.167 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222936978 ZSDYZWHEJAHSMD-LJQANCHMSA-N 485.528 3.025 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 223277599 XEGLXKLKUUPVOW-CYBMUJFWSA-N 471.373 3.110 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1F 223354228 PXGYLDLKOVJAPL-UHFFFAOYSA-N 484.553 3.336 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223579386 NJNHTTJJWJIROS-LJQANCHMSA-N 477.602 3.234 0 40 JGAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1OC 224758760 OXGUHXZQRMJGDL-UHFFFAOYSA-N 498.557 3.329 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 224774155 VHUBYJOYFBVBEU-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccccc1Cl 224813882 XYYYMTVBNCOKOO-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)cc1 224896510 WSZVVBXADPMJAE-UHFFFAOYSA-N 484.563 3.278 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224953507 PJZBKJFDQBDTDJ-QFIPXVFZSA-N 491.629 3.214 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224985273 NFEOPLZDKMSDRR-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225442181 RDLVWCWDHLUYIC-QFIPXVFZSA-N 495.592 3.107 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 225519804 FNZQHQLSIIBUGT-LJQANCHMSA-N 493.651 3.065 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230354 PVKNRVDUDLZVDG-TZKYFUQOSA-N 494.544 3.068 0 40 JGAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)n1 257209300 BPVHILRRBARJEU-UHFFFAOYSA-N 468.573 3.254 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260959636 KWPAQLKNESWWFM-LJQANCHMSA-N 489.638 3.102 0 40 JGAB COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)c1 408574143 CMDQYVGZNRWZIC-QGZVFWFLSA-N 479.558 3.444 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)sc2c1CCC2 408617120 HSDLZZCTPIYQHI-UHFFFAOYSA-N 487.397 3.191 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408667943 UGCRQHIQPSBBJO-WVZRZZCNSA-N 460.486 3.192 0 40 JGAB CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC 585273432 RDUYQSRMGRJAHI-HHHXNRCGSA-N 499.583 3.315 0 40 JGAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCCN4CCCCC4=O)cc3)C2)cc1 585280637 QMTQUDOIKGTNTI-NDEPHWFRSA-N 482.621 3.419 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)CC1 640090 UIJRFIGFCPUCPE-UHFFFAOYSA-N 458.580 3.377 0 40 JGAB CCn1c(SCC(=O)N2CCC[C@H](C)C2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879248 WQWMZODGAKERRF-KRWDZBQOSA-N 477.656 3.100 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 903465 XFCYQJAIMRBHBE-NRFANRHFSA-N 450.543 3.108 0 40 JGAB O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1328942 GZYFKUIGQVRKFB-UHFFFAOYSA-N 469.607 3.051 0 40 JGAB O=C(Nc1ccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)cc1)c1ccc(F)cc1 1339601 QIGGMWBLNXKBGM-UHFFFAOYSA-N 456.481 3.316 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCCCC2)cc1 6239828 IWWXLZYUAMZXGD-XMMPIXPASA-N 488.548 3.266 0 40 JGAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)NCc1ccccc1CS(=O)(=O)NC 8772612 BDOLYQOXXMQDFI-UHFFFAOYSA-N 487.409 3.213 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 8965584 HIKHRWLPBDBUDE-SANMLTNESA-N 455.470 3.351 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(N2CCCC2=O)cc1 8986163 QBCVKEWYFUSEIO-UHFFFAOYSA-N 487.578 3.014 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)nnc1N1CCOCC1 9205576 XOTLUQOHADPYLE-QGZVFWFLSA-N 481.578 3.111 0 40 JGAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)[C@@H]2CCC(=O)N2)cc1 9402813 XOUYFUQKZSEUQZ-UPVQGACJSA-N 471.513 3.348 0 40 JGAB CCCCCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O 9439181 XBNSRFFEYVULAB-IBGZPJMESA-N 486.638 3.210 0 40 JGAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccccc1 9449107 LSZQJWGQCVZEQS-INIZCTEOSA-N 451.552 3.448 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3ncsc3c2)c1 9514850 RVGKFYISFQJWOC-UHFFFAOYSA-N 474.608 3.416 0 40 JGAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9635415 QMXRHAXRXIVUGB-HNNXBMFYSA-N 491.466 3.305 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1 9973693 KDUKDQHLXYLJDD-YADHBBJMSA-N 493.468 3.178 0 40 JGAB Cc1ccccc1CN1C(=O)[C@@]2(c3ccccc31)N(c1ccc(F)cc1)C(=O)CS2(=O)=O 10273657 WYTBLLGUQJETQE-DEOSSOPVSA-N 450.491 3.295 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H](C)C13CC4CC(CC(C4)C1)C3)c(=O)n2CC(C)C 10488764 VOHMVZVQCRHISD-FVFHPELPSA-N 483.657 3.393 0 40 JGAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)N[C@@H]1CCCC[C@H]1C 11470358 AUGUZDCOBQMQQG-IIDMSEBBSA-N 456.992 3.365 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 11659356 MLGVIIJZSANYAI-UHFFFAOYSA-N 497.529 3.478 0 40 JGAB O=C1C[C@@H](C(=O)NCCc2ccccc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12389028 LLZRPAOMTJQENP-JOCHJYFZSA-N 485.588 3.014 0 40 JGAB CCCCCn1c(CCC(=O)Nc2cnc3c(c2)c(C)nn3C)nc2c1c(=O)[nH]c(=O)n2CCCC 12556879 OYPVBCZXUPQXMX-UHFFFAOYSA-N 494.600 3.038 0 40 JGAB COC(=O)c1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc(C(=O)OC)c1 12799540 BIHCZWBWGHHOLV-UHFFFAOYSA-N 477.502 3.120 0 40 JGAB C=C1c2ccccc2N=C(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)N1C 12976690 OGBYKTKVWURMBX-UHFFFAOYSA-N 486.619 3.291 0 40 JGAB Cc1nn(CC(=O)Nc2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 12980456 MKICWAHHDXGQIA-UHFFFAOYSA-N 469.405 3.322 0 40 JGAB O=C1CN(C(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)c2ccccc2N1 13017438 DKHOZFBLKDJGEC-UHFFFAOYSA-N 458.561 3.463 0 40 JGAB COc1ccc(CCn2nnnc2[C@H](CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13505574 FLNLPHXPIGOJKM-FQEVSTJZSA-N 482.585 3.071 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1OC 13579051 CLHANJRCNXPYIR-OALUTQOASA-N 482.489 3.105 0 40 JGAB C[C@H]1Cc2cc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)ccc2N1S(C)(=O)=O 14119161 WIEICRXVZZJDPK-AWEZNQCLSA-N 454.017 3.070 0 40 JGAB CCCCn1c(COC(=O)c2cc3c(C)nn(C)c3s2)nc2cc(S(N)(=O)=O)ccc21 14804887 VYUNLDIGPDIJNG-UHFFFAOYSA-N 461.569 3.097 0 40 JGAB C[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2 16021797 OAGQBZCINKZMEE-OXJNMPFZSA-N 481.549 3.263 0 40 JGAB biogenic COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 16347150 PIGALISVYGTBTB-UHFFFAOYSA-N 486.421 3.280 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)cc1 16840178 CNQSBEFJDUIOBF-UHFFFAOYSA-N 494.592 3.143 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(SC)cc1 17145824 FGXCRFXDGLFWHF-IMEWXKHHSA-N 481.643 3.476 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC 20005536 VLYMGWXULYDBKP-HXUWFJFHSA-N 498.557 3.003 0 40 JGAB CCOC(=O)C1=C(COC(=O)C(O)(c2ccccc2)c2ccccc2)NC(=O)N[C@@H]1c1ccccc1 22025150 NWOFLIGQXPTMNE-XMMPIXPASA-N 486.524 3.337 0 40 JGAB Cn1nc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O 23935374 OFTOMQWWVUQHSW-UHFFFAOYSA-N 452.558 3.410 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)cc1 26940164 FZIQQMMCCFTIQY-UHFFFAOYSA-N 488.569 3.452 0 40 JGAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC(c2nnc3ccccn23)CC1 28735615 UJLMSRXNBMPCRR-UHFFFAOYSA-N 450.502 3.448 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(-c4ccc([N+](=O)[O-])cn4)c4ccccc34)C2=O)o1 33621593 NIHJEWNLKYQANH-ZDLGFXPLSA-N 487.428 3.406 0 40 JGAB COc1ccccc1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1 35806924 LODQYOITCVKOKK-CLJLJLNGSA-N 482.584 3.235 0 40 JGAB biogenic CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38855686 VVRBDXIHUBAHBO-XOBRGWDASA-N 479.986 3.424 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c1 57491565 KYMYXFKMCKQXQO-UHFFFAOYSA-N 455.923 3.192 0 40 JGAB CCc1ccc(C(=O)NC2CCN(C(=O)[C@H]3CC(=O)N(c4cc(C)ccc4OC)C3)CC2)cc1 67245018 XRNLCCFXXOKKLM-NRFANRHFSA-N 463.578 3.340 0 40 JGAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1CCO 67300917 HTWIXRXRYVXSCZ-UHFFFAOYSA-N 478.293 3.433 0 40 JGAB CCOc1ccc2sc(NC(=O)Cn3ccn(-c4cc(F)ccc4C)c(=O)c3=O)nc2c1 67320479 WNZXLIRIQIPFCZ-UHFFFAOYSA-N 454.483 3.094 0 40 JGAB O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)CC1)Nc1ccc(F)cc1 84429745 ZTLIVUFQJMABGI-OAQYLSRUSA-N 495.580 3.414 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 101467336 XECXNOVHYRPJQF-AUMRAELSSA-N 474.513 3.355 0 40 JGAB COc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1 102080437 CIBIJOKPAJPART-SXHSJTNCSA-N 463.530 3.033 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 108912854 ZMAUXOXZEIFKCZ-UHFFFAOYSA-N 460.552 3.410 0 40 JGAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)ccc2Cl)C1 139085992 BFOWYDHSHJYHMI-CMPLNLGQSA-N 450.326 3.378 0 40 JGAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218180984 DKLCGCTWOJINTF-CNNODRBYSA-N 480.970 3.231 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222924846 GSHHDIARBIPTQN-MRXNPFEDSA-N 455.942 3.270 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223033091 CKJGZKHWZGFDQL-HSZRJFAPSA-N 481.618 3.468 0 40 JGAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1 223166829 ZQWXAIPCVDDGBL-RPWUZVMVSA-N 492.601 3.433 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223566933 XGCCDHXIFXELPC-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224221310 CHOXTGVQJVLULN-JOCHJYFZSA-N 497.617 3.006 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224260884 LQRZYDVIIJKYCU-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB CCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 224739616 ZTBLHLOJRHGUPS-UHFFFAOYSA-N 476.580 3.407 0 40 JGAB CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831940 BXACSGJCRKIOIV-IBGZPJMESA-N 466.987 3.468 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 225201533 RBZCELPRTQHGNW-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3cn(C)c4ccccc34)CC[C@@H]2Oc2ccccc2)CC1 257260350 LCMUKIQGIRLQNN-HOFKKMOUSA-N 488.632 3.181 0 40 JGAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1 257294346 QTRUSHNZVWUJCW-QHCPKHFHSA-N 462.525 3.128 0 40 JGAB CN(Cc1cccc(CN2CCOCC2)c1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257330223 XNLZRQBSOSVFEW-FQEVSTJZSA-N 462.516 3.380 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)cc3)C2)cc1C 260751946 WOHNCRXXZRQXMH-FQEVSTJZSA-N 460.596 3.462 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 408646438 PEAVXKANNWVRTF-GOSISDBHSA-N 468.506 3.187 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)c(OC)c1 408661149 OHDMPJXNYPCDEQ-RTBURBONSA-N 466.490 3.179 0 40 JGAB CN1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 408815265 UUICRPROXMJQLR-WTKPLQERSA-N 451.092 3.341 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c2=O)=N1 409041076 ZBISQGOFLAXRFL-CNSVBDKNSA-N 498.988 3.469 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c(OC)c1 409125874 KQEKAYKSPFILSV-UHFFFAOYSA-N 470.547 3.242 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(N)=O 409209702 HHSJIUXSHHAHTD-JAIQZWGSSA-N 483.546 3.241 0 40 JGAB O=C(NCCN1CCCC1=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583975 QQSKJVBNTZKKBX-UHFFFAOYSA-N 477.609 3.134 0 40 JGAB COc1ccc([C@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)cc1 1547139008 YKYOCGHVCRMXQD-PZJWPPBQSA-N 462.502 3.254 0 40 JGAB biogenic CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1 862231 RAAVFZMSINOOKU-UHFFFAOYSA-N 455.540 3.343 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 922793 QXNDPDOXPOCEHQ-UHFFFAOYSA-N 495.642 3.290 0 40 JGAB CC1(C)COCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2494143 HUOWIEZKVGUPLN-UHFFFAOYSA-N 462.915 3.399 0 40 JGAB O=C(Cc1cccs1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 3841469 ZXICBEMFCTYAPZ-JKSUJKDBSA-N 487.578 3.038 0 40 JGAB biogenic,in-vitro C[C@@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 4017003 KNMUGUAMHXGASW-WIYYLYMNSA-N 456.539 3.345 0 40 JGAB COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)[C@H]2C(=O)N3)c(OC)c1 8296624 SZDQUYQIRYHZMH-UGKGYDQZSA-N 477.542 3.398 0 40 JGAB biogenic,in-vitro O=C(NCCCn1cnc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8777545 PQXFGIICCFTVIN-UHFFFAOYSA-N 478.530 3.386 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 8881553 RQLKHVIQFKMPON-UHFFFAOYSA-N 452.824 3.109 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O)N1CCOCC1 9264948 CEPSQDDQYMPGRU-SFQUDFHCSA-N 465.453 3.391 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 9283735 AYHHOLMQTBDHJZ-HXUWFJFHSA-N 452.532 3.472 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 9525940 JVOAZPSHPVGQAW-INIZCTEOSA-N 458.898 3.442 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Br)cc2)c1 9662343 NJUFLVNITPEUGU-UHFFFAOYSA-N 475.748 3.148 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 9703713 QPNYLZUTXPOPJW-HXUWFJFHSA-N 456.593 3.197 0 40 JGAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1F 10272423 LUMPGEQJUVEYDY-UHFFFAOYSA-N 467.931 3.434 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1NS(C)(=O)=O 10369013 GPSDXIJVRGDBJK-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB COC(=O)c1c(C)cccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11058558 CZUZNZABISILMN-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB CCCS(=O)(=O)Nc1cccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)c1 12526131 ZNEPGKFMXZZCFY-GJZGRUSLSA-N 452.602 3.156 0 40 JGAB COC(=O)c1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1 12561294 YZKYQNWSBMMOBC-UHFFFAOYSA-N 453.520 3.424 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O 12803083 FQFOYDLQVYAYIG-XMMPIXPASA-N 463.563 3.109 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12818732 KTPTTZBCCNIVPL-SFHVURJKSA-N 497.646 3.457 0 40 JGAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1S(=O)(=O)NC(C)C 12946363 LLBHZBQPBWAKQO-UHFFFAOYSA-N 475.548 3.486 0 40 JGAB O=c1[nH]c(/C=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)nc2ccccc12 13164735 VPLZCHXGRSERNZ-XYOKQWHBSA-N 463.515 3.374 0 40 JGAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(F)cc4)c3)nc2s1 13368090 GLYFYLFVKUNIAT-UHFFFAOYSA-N 454.483 3.449 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccccc2OC)cc1 13501633 NTGGWDLEBKAASW-UHFFFAOYSA-N 482.562 3.229 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(S(=O)(=O)NCc3ccco3)cc1)CC2 14066382 KPOQCYBWOHSRHE-JXMROGBWSA-N 482.558 3.373 0 40 JGAB C[C@@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 14076578 RSKUCROSXZAPPP-QGZVFWFLSA-N 488.562 3.093 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccc(Cl)cc4C3)cc2)C[C@@H](C)O1 15853942 VQKUZPFHEGYATK-INMHGKMJSA-N 464.971 3.328 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)cc1 16046442 UXKJCHMXOOWCBJ-BJMVGYQFSA-N 466.481 3.454 0 40 JGAB CN(C)[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)c1ccccc1 16599079 OZGFZBULDRRLJB-XMMPIXPASA-N 497.665 3.100 0 40 JGAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1Cl 16629512 SYLURWHSMKOGIW-FCHUYYIVSA-N 457.958 3.352 0 40 JGAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccc(F)cc4)nc32)cc1 16847732 HZXTXZYKLHVTLW-UHFFFAOYSA-N 473.468 3.480 0 40 JGAB COC(=O)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1 17586508 WNDZYLBDJOCHOD-NRFANRHFSA-N 478.998 3.470 0 40 JGAB Fc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1 19347868 RHPYTLPXMYNISV-XMMPIXPASA-N 476.512 3.089 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19502021 NIGZOWKUUPUJCK-YGWSKSRPSA-N 484.524 3.395 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1OC 19935528 CROKVLRSONTYIK-OAHLLOKOSA-N 482.986 3.398 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20013607 JBNXKOJZSICRBX-AWEZNQCLSA-N 455.374 3.346 0 40 JGAB C[C@]12N=c3s/c(=C/c4ccccc4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 20568442 IYVPFROPCLXBPX-JFDKCMTRSA-N 467.550 3.325 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)C2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C 21548955 ITGPBCICMCXATJ-UHFFFAOYSA-N 472.611 3.450 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)c1 22799169 JOYMHRDWDNLFRA-UHFFFAOYSA-N 479.625 3.108 0 40 JGAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CCC(=O)NC(=O)NCc2ccccc2)C1=O 23078864 JPJSQTSEXUOLMP-XMMPIXPASA-N 454.502 3.179 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCCCc1nc2ccccc2[nH]1 23459967 XSUDRCNXDSXDBE-UHFFFAOYSA-N 454.328 3.174 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1 27021411 DEGKDJCPTRXZAL-UHFFFAOYSA-N 471.623 3.008 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 27142510 PWZIDCSRNCYTLU-UHFFFAOYSA-N 499.980 3.330 0 40 JGAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 30758260 KNCYDCZLANWNJW-UHFFFAOYSA-N 456.052 3.264 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1 32809717 UECACBUHZFHWPD-UHFFFAOYSA-N 455.502 3.358 0 40 JGAB Cc1ccc(SCCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 38836779 YZWXUXKVXVNACG-IBGZPJMESA-N 455.001 3.474 0 40 JGAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cc(S(N)(=O)=O)cc(C)c3C)cc2)c1C 39984972 MAHIWWAKRYJXMJ-UHFFFAOYSA-N 484.578 3.111 0 40 JGAB CCn1c(CCC(=O)Nc2cccc(CN3CCCC3=O)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 40071862 OASWGOMUMKASBZ-UHFFFAOYSA-N 497.621 3.000 0 40 JGAB O=C(Nc1cc(F)cc(F)c1)[C@H]1CCCCN1C(=O)CN1C(=O)COc2ccc(Cl)cc21 40152750 SUIMGJJSBXSNIK-QGZVFWFLSA-N 463.868 3.363 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 57426496 BJTQRGZBDZQDBZ-UHFFFAOYSA-N 453.495 3.450 0 40 JGAB CC(=O)N[C@H](CC(=O)N1CCN([C@H](C)c2nc(-c3ccccc3)no2)CC1)c1cccs1 58180568 HZUQWPVCHSQGQC-VQIMIIECSA-N 453.568 3.271 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1 96931220 YJEQMGOKMQEUDF-IBGZPJMESA-N 454.571 3.348 0 40 JGAB C[C@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)NC(=O)c1ccccc1 96936797 RXFBXTNFOLINNG-WBFOAEISSA-N 455.511 3.187 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 169313566 PVKNRVDUDLZVDG-ANAFOTAVSA-N 494.544 3.068 0 40 JGAB Clc1nc(I)nc2c1nc(I)n2[C@@H]1CCCCO1 199185462 ZJXSASKNXFKIRT-YFKPBYRVSA-N 490.470 3.388 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1C 222681409 VUCWVPFPUYMCLA-UHFFFAOYSA-N 467.547 3.150 0 40 JGAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 222890966 YVOXTWNBYQVUOU-INIZCTEOSA-N 493.423 3.380 0 40 JGAB COc1ccccc1OCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224015026 SYMHAPROORTUIQ-CYBMUJFWSA-N 461.367 3.352 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 224217905 NHQCMMCFKHHZLL-GOSISDBHSA-N 480.030 3.296 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225002381 ZCACWOBKFLOMAF-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225706228 RDRBMHLSHLOABY-FQEVSTJZSA-N 480.030 3.438 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 225727283 KXNJUXBMJMXSKI-UHFFFAOYSA-N 481.621 3.058 0 40 JGAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 226076882 PMMYPPRWGQOMNQ-UHFFFAOYSA-N 483.384 3.104 0 40 JGAB COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260713326 DARITCFGZLIGPT-HXUWFJFHSA-N 489.638 3.183 0 40 JGAB CCOCCCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1 409181923 GRXORTBDKVGTHO-UHFFFAOYSA-N 454.976 3.477 0 40 JGAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN(Cc3cn4ccccc4n3)CC2)cc1Cl 515906823 LNJMTEXMDAPUHB-UHFFFAOYSA-N 482.013 3.313 0 40 JGAB C[C@H](NC(=O)c1cccc([C@]2(C)NC(=O)NC2=O)c1)c1cccc(NC(=O)c2ccccc2)c1 1540835049 UGQXDVSKTJQKFW-QMTYFTJSSA-N 456.502 3.485 0 40 JGAB O=C(CSc1nnc(-c2cccs2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2616559 ZKYFCCMPAMPHOC-UHFFFAOYSA-N 450.567 3.313 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCc2ccc(OC)cc2)c(=O)[nH]c1=O 3361129 NUKIQCZYRBMVRR-UHFFFAOYSA-N 450.539 3.094 0 40 JGAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 3422167 JEJMTEVAURNYRW-UHFFFAOYSA-N 454.899 3.369 0 40 JGAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCN(C(=O)c2cccs2)CC1 8754380 BSKAWAWDQVACMJ-UHFFFAOYSA-N 459.622 3.480 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8816210 INBAQHNDAQZDBY-CYBMUJFWSA-N 460.512 3.075 0 40 JGAB Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 8926358 FQFDDRXPCPTZQU-UHFFFAOYSA-N 489.315 3.097 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 9011233 RKBVBEIEQDPMRI-UHFFFAOYSA-N 490.468 3.438 0 40 JGAB Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1 9202003 GFUQZMJVNYSNOD-UHFFFAOYSA-N 489.020 3.388 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(O)cc1 9367740 UOBCRJHSYCKQQA-VOMPUTFMSA-N 454.935 3.157 0 40 JGAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@]12C(=O)N(C)c1ccccc12 9431962 BATCIDXTNWGQFT-RUZDIDTESA-N 450.466 3.423 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)OCO2 9465507 UQTIRXCQJICKDL-FMIVXFBMSA-N 456.520 3.269 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)cc1C 9517978 CWHBNDVZBOYIAF-CYBMUJFWSA-N 488.620 3.334 0 40 JGAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C 9580931 GMBMFEXGLZYSHF-OAHLLOKOSA-N 491.614 3.171 0 40 JGAB O=C(CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCc1ccccc1 9598952 ILKJGBLXSMMANE-UHFFFAOYSA-N 494.548 3.099 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3Cc2c(F)cccc2Cl)n(C)c1=O 9707495 YSSLMVWHHXTOHS-UHFFFAOYSA-N 487.322 3.304 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)C1=O 9799288 LFNMWUIZEOLVNZ-VWLOTQADSA-N 462.506 3.301 0 40 JGAB COc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)ccc1OCC(=O)N1CCOCC1 9953030 SMLMHSKIMHVKLI-QHCPKHFHSA-N 458.942 3.467 0 40 JGAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9961402 AONZVNLZKIBZJX-UHFFFAOYSA-N 470.469 3.013 0 40 JGAB CCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(C)cc1 10512987 AUPJXPHEUJOVRM-UHFFFAOYSA-N 467.613 3.029 0 40 JGAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 12361734 OVPYQJUHPBAXGO-HSZRJFAPSA-N 455.536 3.258 0 40 JGAB O=C1C[C@H](c2ccc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3)cc2)CN1 12375377 SNLUJZNQVVRRTI-INIZCTEOSA-N 453.495 3.482 0 40 JGAB C[C@@H]1CCc2nc3ccccc3c(C(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)c2C1 12553499 LPBXGPNSVCLNHN-HXUWFJFHSA-N 456.590 3.434 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)c1 12684852 LDFPIYKKIJAZTO-UHFFFAOYSA-N 470.551 3.004 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1 12757179 SAJWWZUQBIPNMC-DOTOQJQBSA-N 499.593 3.259 0 40 JGAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C)CCc2ccc(OC)c(OC)c2)C1=O 12811742 MTCAVRZPWQJWFB-DEOSSOPVSA-N 473.957 3.215 0 40 JGAB Cc1ccc(C)c(-c2nn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)c3ccccc23)c1 12860307 WQDGVYMXWVCYEG-UHFFFAOYSA-N 470.529 3.258 0 40 JGAB COc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc(Cl)c1OCC(N)=O 12922545 LRTNNZSLYAWOHD-QGZVFWFLSA-N 460.914 3.351 0 40 JGAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCCO2 12993434 ZPQVQSZAHXJREE-OAHLLOKOSA-N 499.511 3.254 0 40 JGAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13015354 DTGVSOMEPNUNLB-UHFFFAOYSA-N 457.527 3.337 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)C(=O)OC 13015478 LKKAMFJSKWOHLH-SCLBCKFNSA-N 459.593 3.458 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13031001 ABUVPNBLPJQRFK-DEOSSOPVSA-N 460.538 3.352 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)cc1 13071295 DLBXCWPLAHPICM-UHFFFAOYSA-N 460.581 3.235 0 40 JGAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c1 13085151 RKTNRCAHYGMCQY-QFIPXVFZSA-N 472.973 3.209 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)CC1 13110119 HKRFYYNOYKYKDI-BQYQJAHWSA-N 469.969 3.470 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCCCC1 13141955 VFEMHNUNCWVVSM-YVWKXTFCSA-N 450.601 3.267 0 40 JGAB COc1ccc(CCn2nnnc2[C@@H](CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13505573 FLNLPHXPIGOJKM-HXUWFJFHSA-N 482.585 3.071 0 40 JGAB COCCn1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1 13561853 NSEVBUWEVFLJJP-FQEVSTJZSA-N 464.467 3.389 0 40 JGAB CCc1ccccc1N(CC(=O)N1CCC(C(=O)OC)CC1)S(=O)(=O)c1ccc(C)cc1 13646354 WELDWBLODJRMQZ-UHFFFAOYSA-N 458.580 3.164 0 40 JGAB O=C(CCCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)N1CCOCC1 14112699 ZXGSSAUGHAHCIF-UHFFFAOYSA-N 466.563 3.453 0 40 JGAB COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 14123916 XXLQFNJVNAIAIM-UHFFFAOYSA-N 495.601 3.034 0 40 JGAB CN(CCCNC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1 15521616 MBVFMCIFSROXKA-UHFFFAOYSA-N 466.489 3.296 0 40 JGAB COc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(C)cc4)CC3)nc12 15882411 ISSRHYPTJZRBAE-UHFFFAOYSA-N 459.593 3.126 0 40 JGAB O=S(=O)(Nc1ccc(Br)cc1F)c1ccc(N2CCCCS2(=O)=O)cc1 17156102 GHYSVOKRLBNYFO-UHFFFAOYSA-N 463.350 3.319 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)S(C)(=O)=O)cc1 19925850 HFRNHXBHULFJQR-UHFFFAOYSA-N 473.624 3.437 0 40 JGAB Cc1nc(-c2cc3ccc(OCC(=O)N[C@H](CO)Cc4ccccc4)cc3oc2=O)cs1 20736933 YJVBYMOYUMGPKG-SFHVURJKSA-N 450.516 3.324 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(-c2ccc(OC)c(OC)c2)no1 20945433 ZXLUGYYIQHSORG-SFHVURJKSA-N 483.521 3.434 0 40 JGAB O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1cccc(F)c1 21945012 XWLGRBIKSBIRTK-HSZRJFAPSA-N 498.532 3.383 0 40 JGAB CC(C)CNC(=O)CN1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1 22783313 GGFKMRJYMWNIAC-UHFFFAOYSA-N 496.677 3.186 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)C(=O)N(C3CCCC3)C1=O)CC2 23881786 HUWQWSVCAWCSQP-HSZRJFAPSA-N 463.534 3.342 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 23919515 REFSBRYIDIYXKQ-MRXNPFEDSA-N 458.609 3.066 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1csc(-c2ccsc2)n1 24602267 BBEMHMGZRNNTGR-UHFFFAOYSA-N 492.648 3.125 0 40 JGAB COc1ccc(CCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OC 24607961 APWDFMWXULDRHZ-UHFFFAOYSA-N 470.522 3.378 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c(OC)cc1Cl 26117896 SZVCRCVOYMZBMH-UHFFFAOYSA-N 486.999 3.352 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCOCC2)cc1 28289909 FNMCVROTMNNLMS-LJQANCHMSA-N 487.350 3.367 0 40 JGAB CCCn1c(N2CCN(C(=O)Nc3ccccc3C)CC2)nc2cc3c(cc2c1=O)OCCO3 28555970 MOMSTBLMHARIGJ-UHFFFAOYSA-N 463.538 3.240 0 40 JGAB O=C(O)/C(=C\c1ccccc1OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)s1 32665201 ZLANQGKYTCLZRV-SDXDJHTJSA-N 490.603 3.159 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 36403716 MPWUHRORFIVOPA-HXUWFJFHSA-N 485.503 3.171 0 40 JGAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 36441088 KKINUOVBSURAPM-QHCPKHFHSA-N 487.672 3.290 0 40 JGAB CN(CCCNC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1 40024547 XWDAEDYVGFWNTM-UHFFFAOYSA-N 465.623 3.197 0 40 JGAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(Cn2nc(-c3ccc(F)cc3)oc2=O)C1 40149204 VRNYSSGTVUVJJJ-CQSZACIVSA-N 476.306 3.108 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)CC1)Nc1ccccc1Cl 57292091 RZHIPOFUXVELGD-FQEVSTJZSA-N 457.958 3.294 0 40 JGAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@H]5CCc6ccccc65)nc34)n2)c1 57503212 LVDCHWCGJZAGOQ-NRFANRHFSA-N 466.501 3.325 0 40 JGAB CCCn1cc(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337363 NTHUTUIPCVOUMO-UHFFFAOYSA-N 494.061 3.330 0 40 JGAB COc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5cccc(OC)c5)c(=O)[nH]c4c3)n2)cc1 85601867 PASLHAXSIOWPSO-UHFFFAOYSA-N 456.458 3.472 0 40 JGAB Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n(C)c12 100821262 CDFVWQNSBKVVJN-PDNLVMNCSA-N 459.593 3.087 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 102329965 CRTPZDMJCBMNNG-USJZOSNVSA-N 457.504 3.126 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 223523999 BLXNXCRDWRJBCS-UHFFFAOYSA-N 485.603 3.041 0 40 JGAB COc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 224512073 GCQNTNFRJPPVBP-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224528721 RIZXIAFWAGHNOM-HSZRJFAPSA-N 473.639 3.341 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224619903 KHIGYKVKBJZTST-QHCPKHFHSA-N 491.629 3.358 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225097967 KYJRWYMEEQBZAZ-OAQYLSRUSA-N 480.030 3.294 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260861162 BNZJUQQLKIKWSX-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 408654263 GDAQQUMBYMMVHE-HTUUBCJYSA-N 460.486 3.220 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc2ccccc12 408662649 XGXDUQBZARMAEI-KRWDZBQOSA-N 465.893 3.168 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 408667946 UGCRQHIQPSBBJO-ZMMDUFCOSA-N 460.486 3.192 0 40 JGAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)[C@@H](C)n3cccn3)c2)c1)n1cccn1 516786089 DCMFTUQTKKPZRH-HDICACEKSA-N 492.561 3.312 0 40 JGAB Cc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(CC2CCOCC2)C[C@@H]3c2ccccc2)cc1 585106886 KKTCVNJQLHHUCY-LEAFIULHSA-N 462.590 3.188 0 40 JGAB O=C(Cn1cccn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571266 BLJVYVVXSOUDJX-QFIPXVFZSA-N 480.609 3.376 0 40 JGAB CN1CCCN(C(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1 643572003 YDGYSCOWRHBRQF-UHFFFAOYSA-N 492.664 3.074 0 40 JGAB CCCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 2272489 PMVAQFSDYWOMTI-UHFFFAOYSA-N 468.529 3.246 0 40 JGAB CC(C)CCNC(=O)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399723 ZSAREJITNIUZLT-MBSDFSHPSA-N 469.611 3.404 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc32)cc1 6529836 JBZKMUABWHPCKB-KRWDZBQOSA-N 461.501 3.422 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1 8693914 LSVDGVYFYLDHOD-UHFFFAOYSA-N 464.515 3.001 0 40 JGAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8726275 GKYSYOGAHIMMOR-JIPXPUAJSA-N 475.545 3.295 0 40 JGAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c4ncccc34)CC2)cc1 8856178 NIMXKLODSVVHCN-UHFFFAOYSA-N 455.536 3.291 0 40 JGAB Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)n2)c1 8917618 HVKFBIGLGBTJPR-UHFFFAOYSA-N 459.911 3.071 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 9125279 ACRGZFWMDNUUNH-UHFFFAOYSA-N 472.497 3.007 0 40 JGAB O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1 9271889 DXKICQWDCXOHLM-YCAMKHIRSA-N 450.494 3.492 0 40 JGAB Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1 9519833 PNVGOICAHFGTOQ-UHFFFAOYSA-N 481.618 3.442 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 9604723 DCCUOLBZMOEROA-JOCHJYFZSA-N 455.511 3.000 0 40 JGAB CCCCCn1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c2ccccc2c1=O 9669491 UKMUECKWSVQVDQ-UHFFFAOYSA-N 459.510 3.455 0 40 JGAB COc1ccc(C(=O)Nc2cccc(-c3nnnn3C)c2)cc1S(=O)(=O)Nc1ccc(C)cc1 9905066 FBVXOGNBOGTXGL-UHFFFAOYSA-N 478.534 3.247 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccc(C)cc1 10450060 NPOGXLKFQSBJGB-UHFFFAOYSA-N 480.030 3.454 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cc(Cl)ccc1-n1cncn1 12596479 UZEKODFGSCDSMD-UHFFFAOYSA-N 474.974 3.146 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCSc3c(F)cccc32)CC1 12622512 AWUREGGROPMYOQ-QGZVFWFLSA-N 453.561 3.185 0 40 JGAB O=C(NCc1ccccc1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 12710691 ITSDMYIJXXIPAN-UHFFFAOYSA-N 462.550 3.107 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)c2C)cc1 12795140 LKTYANVAMDURGR-QFIPXVFZSA-N 498.653 3.041 0 40 JGAB COc1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)ccc1OCc1ccc(Cl)cc1 12910934 LLHHFVNPIJHIRA-UHFFFAOYSA-N 471.985 3.308 0 40 JGAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)C1 12920985 IRBYPKCJFVQURI-LJQANCHMSA-N 468.513 3.170 0 40 JGAB Cc1ccc(NC(=O)CSCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 13005317 LMHGMYQHKFLCKQ-UHFFFAOYSA-N 485.027 3.420 0 40 JGAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 13073383 BWQHZKKDVPOOJL-QVKFZJNVSA-N 453.509 3.317 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 13128309 XKLOLYIECIOCGD-NRFANRHFSA-N 463.412 3.272 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc2c1=O 14067194 QCNCMZXZBFLUNA-MRXNPFEDSA-N 483.590 3.298 0 40 JGAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14169557 TYZJWWFUJWGNJZ-HSZRJFAPSA-N 471.604 3.087 0 40 JGAB Cn1cccc1[C@H]1CCCCCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14196717 UQLTUACXTPVRJI-HXUWFJFHSA-N 466.003 3.457 0 40 JGAB C[C@H](OC(=O)[C@@H](C)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCCO2 14198280 FOODZJIHEQOVIY-CABQZZGASA-N 456.539 3.049 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4C)c3)nc2s1 15771687 ZEJKZHWGAISGQX-UHFFFAOYSA-N 478.530 3.396 0 40 JGAB COc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12 15882406 DWSRRLJLLWNMJC-UHFFFAOYSA-N 486.619 3.052 0 40 JGAB CC(C)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N1CCCCCC1 15981145 DSIXESHJNWYQJD-SFHVURJKSA-N 478.533 3.344 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19818530 ZVIKGYVWSVYXRT-VXKWHMMOSA-N 467.522 3.205 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1 20022264 XLHNBRMCWSLZHC-INIZCTEOSA-N 497.411 3.035 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1F 20193841 XVZHFCZMVJYAAN-UHFFFAOYSA-N 481.550 3.099 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(c2ccccc2OC)CC1 22248900 VLMHMMFCGXCCSF-UHFFFAOYSA-N 496.029 3.107 0 40 JGAB CCOC(=O)C1=C(CN(CC)Cc2cn(CC)nc2C)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 22820741 VFOQXFYONQVPHO-DEOSSOPVSA-N 499.612 3.060 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 23003005 CVEXJIFZLLWMMH-UHFFFAOYSA-N 486.377 3.120 0 40 JGAB O=C(Cn1nc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)CSC2)NC[C@H]1CCCO1 23139089 RUDAOBTWLNEINR-CQSZACIVSA-N 454.474 3.196 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(Cc2ccsc2)CC1 23417492 FOGPEGBAQHYGJN-UHFFFAOYSA-N 497.642 3.466 0 40 JGAB 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JGAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C(N)=O)c2ccccc2)c1 8770877 DURUISASDALILU-HXUWFJFHSA-N 475.929 3.261 0 40 JGAB CCOCCCN1C(=S)N[C@@H](c2ccccc2)C2=C1N[C@@H](c1ccccc1)N(CCOC)C2=O 8877896 QQUXPUKWDZWABR-XZOQPEGZSA-N 480.634 3.333 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)cc1 9205953 OMFATPZZAAYCEF-GOSISDBHSA-N 466.563 3.214 0 40 JGAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)cc1 9280974 OZBIGDJKNBHLCF-HIFRSBDPSA-N 462.593 3.051 0 40 JGAB Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1n2CCCN1Cc1ccco1 9308688 JJKLSBQMSKNHJA-UHFFFAOYSA-N 460.321 3.255 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C)n2N)c1 9390386 FAQUYFINSGCFSY-INIZCTEOSA-N 488.639 3.117 0 40 JGAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)no1 9461443 SGIAHKTUPVWSAN-UHFFFAOYSA-N 464.500 3.099 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1C 9582319 GACYXQPOKZPBMB-UHFFFAOYSA-N 453.524 3.042 0 40 JGAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2cccs2)CC1 9630606 PISPKNSICBPYJV-UHFFFAOYSA-N 451.610 3.478 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)o2)c1 9631712 AILYOSLTFHCXSH-UHFFFAOYSA-N 472.592 3.449 0 40 JGAB CN(CC(=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)S(=O)(=O)c1cccs1 9712378 YPWBFJOVLJBQCF-UHFFFAOYSA-N 457.990 3.071 0 40 JGAB Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc4ccccc34)CC2)c1 9714546 UTLCCGPFZNIJAC-UHFFFAOYSA-N 494.599 3.255 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9731375 DJYAVSGXKCXFIK-DEOSSOPVSA-N 490.585 3.298 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)c1 9882786 ZSBUQJYQRUOTBY-UHFFFAOYSA-N 476.551 3.453 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1F)c1ccc2c(c1)OCO2 10282263 MDINZYQJVJDCKZ-UHFFFAOYSA-N 468.572 3.150 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1=O 10992919 SEPQHCZEECAABU-GOSISDBHSA-N 493.560 3.349 0 40 JGAB O=C(Nc1ccn(-c2ccccc2)n1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 12631146 IMJFOXBNIWKQTR-UHFFFAOYSA-N 474.502 3.095 0 40 JGAB CCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1OC 12736279 ASZRVYKUOGYVOB-UHFFFAOYSA-N 474.913 3.172 0 40 JGAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 12776175 CLNUPIAMDRIXHR-RCZVLFRGSA-N 495.576 3.077 0 40 JGAB CC(C)C(=O)N[C@@H](C)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12890963 ATEWKMQGWGDVCJ-LWHXSLQUSA-N 458.367 3.307 0 40 JGAB O=S(=O)(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(Br)cc1Cl 13001150 JCOOETHODBDKDH-QGZVFWFLSA-N 459.793 3.454 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(Cc2cccs2)CC1 13102851 WEAQBLDMKLPBMP-JOCHJYFZSA-N 487.622 3.121 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 13110237 PLSOPTZIZAUOFP-CYBMUJFWSA-N 475.398 3.322 0 40 JGAB O=S(=O)(Cc1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13150687 GFVBZIYSUSAEAQ-GOSISDBHSA-N 498.996 3.338 0 40 JGAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCCCN1CCOCC1 13425316 IBYUXQOJVNSUOI-UHFFFAOYSA-N 466.529 3.192 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1C)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508905 VAXABTGJPRIDJW-MHZLTWQESA-N 485.588 3.315 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)cc1 13595870 AJKJYIXBUMEQHG-AWEZNQCLSA-N 453.358 3.497 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714514 DRPZUPKWRHFIHV-LJQANCHMSA-N 453.967 3.373 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccc(C)cc3)CC2)cc1 18202059 KUKOXUOZRIEOTL-UHFFFAOYSA-N 462.637 3.454 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 20012297 OHJFRLLSMNBVQW-UHFFFAOYSA-N 472.538 3.350 0 40 JGAB O=C(CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1)Nc1cccc(F)c1 20736574 FPMACIYSAJTYRW-OAQYLSRUSA-N 489.345 3.452 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)/C=C/c3ccc(OC(F)F)cc3)ccc21 21277805 DURLUTZACJWASC-IZZDOVSWSA-N 465.474 3.440 0 40 JGAB C[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22308657 SIONHONATAJWHG-KRWDZBQOSA-N 490.578 3.302 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1nc3ccccc3c(=O)n1CC(N)=O)CC2 23983350 OLNWAMAFXNZAIB-RUZDIDTESA-N 490.585 3.108 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(OCc2cscn2)c1 24511873 WXQNXSQLFDAIGL-UHFFFAOYSA-N 450.520 3.247 0 40 JGAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1 24608347 HCVRMHFCVGZIQR-UHFFFAOYSA-N 492.041 3.239 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 24776296 VEFIKKGUUBPNKW-UHFFFAOYSA-N 476.972 3.140 0 40 JGAB C[C@H](OC[C@@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 25699582 JMOSPGAQEXNNLU-UWJYYQICSA-N 470.994 3.314 0 40 JGAB C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 30883960 NLOZPNUTMXGEQO-GVGXLFMHSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616403 YPDUZVCIXLGAHC-LJQANCHMSA-N 461.547 3.091 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)N3CCOc4ccc(C)cc43)n(C)c(=O)c1n2C 33141834 QEPXBRCQKKYBCI-UHFFFAOYSA-N 464.547 3.260 0 40 JGAB CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2cccc(F)c2)c1 41077204 DXMPGPVWJXLMCZ-UHFFFAOYSA-N 485.493 3.360 0 40 JGAB COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 44886072 ZIMUVCPXNZHAGK-UHFFFAOYSA-N 458.565 3.466 0 40 JGAB Cc1cccc(Cn2nc3n(CCC(=O)NC4CCCCC4)c(=O)c4ccccc4n3c2=O)c1 48988755 LUSQYMIQXHMYNP-UHFFFAOYSA-N 459.550 3.007 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3cccc(N4NC(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2)c1C 70004291 AWWGGHMJATZTRM-DHIUTWEWSA-N 458.562 3.226 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 107597847 MMFSNRMPJVYRMG-UHFFFAOYSA-N 469.567 3.019 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1Cl 222603640 OZIIXVOTQLSXSP-MRXNPFEDSA-N 497.013 3.473 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222958318 ODQJBFGNKFFJNV-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB CC(C)CSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)s1 222980579 NEQKAXGTQGHAEQ-UHFFFAOYSA-N 472.614 3.200 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCC2 223233252 OFOGFUYMTFYVPO-INIZCTEOSA-N 462.015 3.256 0 40 JGAB COc1cccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)c1 223486713 CDTGBKRLNVWZDP-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(CN2CCCCC2)cc1 224537626 SFNZHCJGFQQMOA-UHFFFAOYSA-N 473.639 3.180 0 40 JGAB CCCCCC(=O)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225477549 CZHDECLFKUAWSQ-UHFFFAOYSA-N 457.644 3.251 0 40 JGAB biogenic,in-vitro CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225695445 DVZKVLGXUONGFV-NRFANRHFSA-N 473.639 3.217 0 40 JGAB C[C@@]1(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)CCCN(S(C)(=O)=O)C1 257241125 HWRPQZFJFKWEIH-FDDCHVKYSA-N 458.584 3.037 0 40 JGAB Cc1noc(C)c1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257249202 JHGHWCTVVVPDKY-RXVVDRJESA-N 474.989 3.019 0 40 JGAB COc1ccccc1[C@H]1CN(CC(=O)Nc2ccc(NC(C)=O)cc2Cl)CCN1C(C)=O 257281323 OOPUNTMQZTZODT-OAQYLSRUSA-N 458.946 3.151 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)c1ccccc1F 260892860 FCKCVOOODBBBAG-IBGZPJMESA-N 470.522 3.362 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O 408548087 DERGIQHDICBCMZ-CAOOACKPSA-N 489.322 3.411 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c(OC)c1 408660079 KSVDQPAUFYIYGO-BVZTZJLFSA-N 490.512 3.201 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)c1 408660449 LMYULHGWDWMVRV-MSQQIKOBSA-N 472.541 3.204 0 40 JGAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OS(=O)(=O)c1ccccc1 409065872 KWEWOTOEECONHO-UHFFFAOYSA-N 499.335 3.345 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1 409388202 CLNQMAAQFBGCGF-UHFFFAOYSA-N 450.557 3.196 0 40 JGAB CCc1noc(C)c1C(=O)N1CCO[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643555688 DBGSUBTWSFIIMZ-RUZDIDTESA-N 455.555 3.020 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Br 676413 WWHCXIYJKOBMET-UHFFFAOYSA-N 498.424 3.369 0 40 JGAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 874803 AQPCMBRNYMCFAB-UHFFFAOYSA-N 468.623 3.337 0 40 JGAB Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)CN)ccc1Oc1ncc(Br)cn1 1633844 HXLOCUHNOAHYRJ-UHFFFAOYSA-N 499.325 3.199 0 40 JGAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1OC 2107080 TXVZHBNWNQOCHR-CWVVSJDFSA-N 475.545 3.049 0 40 JGAB biogenic CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2131317 XAMMZKWYUMKNPJ-IBGZPJMESA-N 464.474 3.042 0 40 JGAB biogenic CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1 3241591 ASGNLBNCNKFSHP-UHFFFAOYSA-N 479.605 3.127 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)cc1 6183004 HCGKKBJFBZSZDY-UHFFFAOYSA-N 456.490 3.216 0 40 JGAB Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1 8613751 JXTAYZJWGRBAPJ-UHFFFAOYSA-N 477.011 3.351 0 40 JGAB C[C@@H](OC(=O)c1cccc(O)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8851088 ZXDXVNKLLOSRJU-CQSZACIVSA-N 466.943 3.404 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CC[C@H](C)Sc2ccccc21 9051838 KSHCTARRRKMJNX-LPHOPBHVSA-N 476.668 3.209 0 40 JGAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCc2ccccc2)cc1Cl 9160367 BYFUTJJWJAQFJV-UHFFFAOYSA-N 463.925 3.258 0 40 JGAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9385798 FAYKMEBMMCUYPC-UHFFFAOYSA-N 458.536 3.265 0 40 JGAB CCCCn1c(N)c(N(C(=O)Cc2coc3cc(OC)ccc23)C2CCCC2)c(=O)[nH]c1=O 9386133 UEVMFLKKBAGDGN-UHFFFAOYSA-N 454.527 3.192 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)cc1 9517875 ZYVOKIXMFRYVQS-INIZCTEOSA-N 495.586 3.463 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9588309 XIHFKXPXCBFDNU-UHFFFAOYSA-N 473.533 3.142 0 40 JGAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9714785 AZQBFESRNMTICG-UHFFFAOYSA-N 499.593 3.222 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)C1 9725308 WNYSERHPWJIIKI-IRXDYDNUSA-N 455.580 3.498 0 40 JGAB CCOc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCOCC1 9959743 MNACBALWIGEUCT-UHFFFAOYSA-N 456.583 3.269 0 40 JGAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1 10968123 AFVYBTVVJCAHLL-KRWDZBQOSA-N 464.609 3.064 0 40 JGAB Cc1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1Cl 11427581 KEJZSTIDZLRCKN-UHFFFAOYSA-N 463.943 3.370 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 11442149 AVXKKEBNLKLHAO-INIZCTEOSA-N 473.551 3.004 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)N1CCN(c2ccccc2F)CC1 12216133 VVEYOORPYYTGQR-UHFFFAOYSA-N 484.601 3.490 0 40 JGAB COC(=O)Oc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC(=O)OC)c1OC(=O)OC 12632934 PPFJGYOSFFHIFI-UHFFFAOYSA-N 462.411 3.441 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)[C@H]2CCCN(c3ncccn3)C2)c1 12790322 QVRQZISBVUJURP-SFHVURJKSA-N 475.615 3.149 0 40 JGAB O=C(c1cccc(OC[C@H]2CCCO2)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12797134 JUWYPNZLCFITJP-LJQANCHMSA-N 498.523 3.410 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12881380 GXZLEEZLDNTMSC-MRXNPFEDSA-N 478.014 3.171 0 40 JGAB O=C(CSc1ccc2ccccc2c1)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12886166 GBNQTQRXKPTMJV-FQEVSTJZSA-N 461.605 3.433 0 40 JGAB CCc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N(C)C)cc1 13021710 OEELNYODOROJIL-NFBKMPQASA-N 461.603 3.208 0 40 JGAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028510 BRFYPMXJENIHSA-PXDATVDWSA-N 461.566 3.239 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC[C@@H]1c1nc2ccccc2s1 13029872 JEUVJNKOCQSHHD-QGZVFWFLSA-N 477.633 3.285 0 40 JGAB COc1cccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)n2)c1 13083834 SYVRGLAZOYPQMH-INIZCTEOSA-N 457.508 3.085 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)C1 13119941 RMLGDSZHNGEEOU-NHCUHLMSSA-N 455.624 3.311 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccc(F)cc1 13149010 ADCBKKCNMPOHDE-UHFFFAOYSA-N 476.309 3.193 0 40 JGAB O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1 13501675 IJSAIMFUASQZET-UHFFFAOYSA-N 460.556 3.408 0 40 JGAB Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504752 BBWXSNWSAONBNL-QHCPKHFHSA-N 460.513 3.309 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504808 JGJQEWUUKYVAAP-HSZRJFAPSA-N 476.512 3.010 0 40 JGAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(-n3ccnc3C)cc2)C1 13640554 CDXLHTYSFLYCMT-KRWDZBQOSA-N 492.552 3.429 0 40 JGAB CCOc1ccc(-c2ccc(N3CCN(C(=O)[C@@H](C)Oc4ccc5c(c4)OCO5)CC3)nn2)cc1 13664544 PBHTYZKWZSQVKT-GOSISDBHSA-N 476.533 3.387 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956361 YTRRJUBDTOGRRE-UHFFFAOYSA-N 459.601 3.493 0 40 JGAB COc1cccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c1 14683175 LPQFTUMYWLKXOI-IBGZPJMESA-N 452.536 3.370 0 40 JGAB COc1cn(CC(=O)Nc2ccc(C(C)=O)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16890773 QXDDLTZVPQPWRI-UHFFFAOYSA-N 492.551 3.160 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(C(F)(F)F)c1)NCc1ccccc1 17179203 NGEGYZLLXOWINK-UHFFFAOYSA-N 478.496 3.441 0 40 JGAB Cc1cccc(Nc2nnc(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)s2)c1C 17533489 NSHUUTAGYRHTAH-OAHLLOKOSA-N 452.627 3.169 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18154852 JGIWWMUQXAIGIU-UHFFFAOYSA-N 494.529 3.048 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccc(Cl)cc21 20036981 REJHEGQYVLQPFP-FQEVSTJZSA-N 477.970 3.132 0 40 JGAB COc1cc(C(=O)NCCC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc(OC)c1OC 20714808 PRZFEDCZXSDWMY-UHFFFAOYSA-N 455.486 3.038 0 40 JGAB O=C(Nc1ccc(N2CCCC2)nc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 22391363 AHMSAUMWSHBMKX-UHFFFAOYSA-N 480.546 3.141 0 40 JGAB COc1cc2oc(=O)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(C)c2cc1Cl 22933419 GLQMSRUHHMESQJ-UHFFFAOYSA-N 476.017 3.372 0 40 JGAB Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCN(Cc3ccncc3)CC2)c2ccccc2)cc1 23955890 BDUZMHJQSCMOPA-UHFFFAOYSA-N 478.618 3.320 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1S(=O)(=O)NC1CC1 23956184 YUHGFWFYVRDGLR-UHFFFAOYSA-N 479.602 3.247 0 40 JGAB O=C(CSc1nnnn1C1CCCC1)N1CCN(Cc2ccc(Br)s2)CC1 23994962 SRRFAPGLFRXXEQ-UHFFFAOYSA-N 471.450 3.049 0 40 JGAB CCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)c(C)n3c2=O)ccc1OC(C)=O 27023159 GSXUTFASVVYYBS-UCQKPKSFSA-N 476.554 3.196 0 40 JGAB CCN1CCC(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)CC1 27240949 RZZHRHPRWUAQRF-GOSISDBHSA-N 468.627 3.298 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30942616 GDKGIPZXHYUWIN-SFHVURJKSA-N 465.959 3.034 0 40 JGAB COC(=O)c1c(NC(=O)CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)sc2c1CCCCC2 32542247 BQPWGTFXUVRXCX-AWEZNQCLSA-N 479.624 3.083 0 40 JGAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32640048 YSRBMMVOLYNNNI-PKOBYXMFSA-N 465.547 3.241 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cc(Cl)ccc1C(=O)N(C)C 32815167 OBUFTSKMIALPOV-UHFFFAOYSA-N 475.748 3.392 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccccc3)CC2)c2ccc(Br)cc21 36365945 BFBDROAAEFURFN-JOCHJYFZSA-N 486.366 3.432 0 40 JGAB COc1c2c(c(S(=O)(=O)NCCc3c[nH]c4ccc(Cl)cc34)c3c1OCO3)CCN(C)C2 40313058 WCENDYVLODGXQS-UHFFFAOYSA-N 477.970 3.068 0 40 JGAB biogenic Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)Nc4cc(F)ccc4F)nc23)cc1 45921868 NHJLPNADZSVSHE-UHFFFAOYSA-N 475.455 3.085 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nc3[nH]ncc3c2=O)cc1 51316445 FCQUDSRFVRNJFL-UHFFFAOYSA-N 451.508 3.247 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3[nH]ncc3c2=O)cc1Cl 51316586 QJQFXYHUXMZQSC-UHFFFAOYSA-N 499.936 3.273 0 40 JGAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 67189996 GTVYRCTYKLTDAO-ZHACJKMWSA-N 466.954 3.327 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67205007 XPBADUAVUHLGQO-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3cccc(C)c3C)CC2)nc1N 67336261 RJQIJAXEGJMHNQ-UHFFFAOYSA-N 488.013 3.497 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)CC1 67695068 VSKSKMDTQANMPP-UHFFFAOYSA-N 483.366 3.030 0 40 JGAB Cc1cnn(C[C@H](C)N(Cc2cnn(-c3ccccc3)n2)Cc2cnn(-c3ccccc3)n2)c1 69598005 YIMDTPLROSKVJY-NRFANRHFSA-N 453.554 3.444 0 40 JGAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3ccc4c(ccn4C)c3)C2=O)cc1OC 96221859 CWTOHSBPKNFZSC-SFHVURJKSA-N 450.495 3.035 0 40 JGAB biogenic COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@H]43)n2)c(OC)c1 101262497 DYXNZCPLRKOEIZ-ZWKOTPCHSA-N 486.847 3.040 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 216406069 NQNUIYQYRFDLRO-XMMPIXPASA-N 474.542 3.145 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222649562 ZHZRUVMYPQRJFG-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222903484 IFTQBDOWONFFTI-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223121572 SCTKMJRTICWPKA-GOSISDBHSA-N 486.421 3.313 0 40 JGAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1I 223255577 OKIQJIPFWKKCQH-IAGOWNOFSA-N 469.396 3.165 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223452590 PHLDTDLWUXSKDW-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(F)cc2)cc1 223904842 STKXWYAEXYBOIE-UHFFFAOYSA-N 476.501 3.364 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)S(C)(=O)=O)c1 224240366 OGMZIXRNXMOBLV-UHFFFAOYSA-N 459.568 3.315 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225050305 OKMFIJIVYIMXEQ-NRFANRHFSA-N 473.639 3.055 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3nc(-c4ccccc4Cl)no3)C2)cc1 225528322 DEJXTXGTGQIXGO-MRXNPFEDSA-N 474.970 3.416 0 40 JGAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)c1 225850432 USLAQWVLADBHEL-KRWDZBQOSA-N 499.614 3.295 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 231619362 WCWRCTTZBWSDBP-PKCOTMKJSA-N 499.611 3.415 0 40 JGAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 257227579 FPZGGPSPPHGFGS-UHFFFAOYSA-N 458.914 3.344 0 40 JGAB CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)CCNC(=O)c1cccnc1 257263273 LPBRABBVRXVMNU-SDHSZQHLSA-N 462.594 3.205 0 40 JGAB CCOc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260910257 XMMSUQAKFVKWKN-IBGZPJMESA-N 482.558 3.237 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408640565 JIVJTFAHSDAKGR-ONDOQCJMSA-N 486.499 3.342 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1 408660559 AQUNYSUJJOAVJA-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(Cl)cc2)cc1 409058416 NCNPYSIKKZNFEG-MAANWLFQSA-O 494.955 3.382 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(N)=O)cc2)C1=O 409217635 QZUVHSAQINDLCN-IUXPMGMMSA-N 459.911 3.188 0 40 JGAB O=C(NCc1cccc(C(=O)NC[C@@H]2CCCO2)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 517986751 MVDVIIWATBFUJW-AHWVRZQESA-N 499.567 3.468 0 40 JGAB Cc1cc(O[C@H]2CN(Cc3ccc(OCCN4CCNC4=O)cc3)C[C@@H]2O)cc(C(C)C)c1 585268845 XKDUSJVDOWEXQC-DQEYMECFSA-N 453.583 3.147 0 40 JGAB COCCC(=O)N1Cc2ccccc2N(C(C)=O)CC[C@H]2CC[C@@H](C1)N2Cc1ccncc1 643577306 IPQCOCIEQCATEJ-RPWUZVMVSA-N 450.583 3.237 0 40 JGAB COc1ccc(-c2cnc(N3CCN(C(=O)Cc4ccc(OC)c(F)c4)CC3)c3nccn23)cc1 1565556214 PXAWLMQERRCVAS-UHFFFAOYSA-N 475.524 3.444 0 40 JGAB O=C(O)c1cc(-c2ccc(/C=c3\sc4nc5cc(Br)cnc5n4c3=O)o2)ccc1O 1085929 POFMPDDIXOFLLM-APSNUPSMSA-N 484.287 3.278 0 40 JGAB CCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)P(=O)(OCC)OCC 1643272 KZCMWRJJNLJDQV-GOSISDBHSA-N 458.473 3.169 0 40 JGAB CC(=O)N(c1ccccc1N(C(C)=O)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 1926342 KBDPNHPNAIHZPS-UHFFFAOYSA-N 472.544 3.170 0 40 JGAB O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1 2952254 WSRKZMCPESBTAF-UHFFFAOYSA-N 474.948 3.354 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3290541 IHSBZYMJYKAQCI-UHFFFAOYSA-N 456.564 3.388 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)nnc12 3375504 AWEHWQYRAVEZBH-ZDUSSCGKSA-N 451.508 3.302 0 40 JGAB COCCN(C(=O)c1sc2ccccc2c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3418013 HJHTVESPYXUHOE-UHFFFAOYSA-N 484.965 3.328 0 40 JGAB O=C(CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)OCn1nnc2ccccc2c1=O 3460142 VVQYOTYUWXNWKU-UHFFFAOYSA-N 491.554 3.191 0 40 JGAB CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)nnc1-c1ccncc1 3619805 YKROXPFBPQQGAW-OAHLLOKOSA-N 475.534 3.387 0 40 JGAB C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 8596242 WJHHYTMNZVJPAI-CYBMUJFWSA-N 450.370 3.021 0 40 JGAB CCOc1ccc(CN(C)C(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1 8635026 FODWUVXNTLZPDQ-JOCHJYFZSA-N 474.355 3.273 0 40 JGAB COc1ccc(N2C(SCCCOc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9060644 JUDFPNLSDLIKJS-RBUKOAKNSA-N 462.593 3.248 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2N2CCOCC2)c1 9207355 ARLIJZSPTZYNBP-UHFFFAOYSA-N 462.579 3.141 0 40 JGAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9217714 FDSZREGDYHXNCO-UHFFFAOYSA-N 480.546 3.113 0 40 JGAB CN(CC(=O)NCc1ccco1)C(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 9223916 KQPZGGNSUUMING-UHFFFAOYSA-N 493.944 3.286 0 40 JGAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 9365920 FHYLMIBLGULBNE-QHCPKHFHSA-N 450.426 3.077 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1C 9495708 HEJCJOPSHKLHAB-GOTSBHOMSA-N 463.578 3.298 0 40 JGAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1 9509274 JNTFUNQMCCZMBA-OUKQBFOZSA-N 472.563 3.296 0 40 JGAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1 9519675 HRGOBMJJFOXUKP-UHFFFAOYSA-N 453.564 3.375 0 40 JGAB CCOC(=O)C1=C(CSc2nnnn2-c2cc(C)ccc2C)NC(=O)N[C@@H]1c1ccc(OC)cc1 9634280 OZMCOLFXKHSPOP-OAQYLSRUSA-N 494.577 3.251 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2C[C@H]2CCCO2)cc1 9640029 ZDKCZDDJILCUPE-GOSISDBHSA-N 480.546 3.439 0 40 JGAB CCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc4c(c3)[nH]c(=O)c(=O)n4CC)n2)cc1 9730455 CLBLSMJERKNMNI-UHFFFAOYSA-N 463.519 3.434 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2cccnc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9972680 OHWNGYRWZCXMGR-LEWJYISDSA-N 462.458 3.173 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1CCC(Cc3ccccc3)CC1)C2=O 9985641 DYQVADQQRGAYQS-PPHZAIPVSA-N 483.609 3.148 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)c1cc(Cl)c(Cl)cc1Cl 10278689 BRHXUZRROVVWSH-UHFFFAOYSA-N 456.823 3.405 0 40 JGAB Cc1cc(NC(=O)CSCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)no1 11643430 ZHLMSRYSVZOTTO-UHFFFAOYSA-N 474.564 3.344 0 40 JGAB COc1ccc(CCN[C@H]2CC(=O)N(c3ccc(OC(F)(F)Cl)cc3)C2=O)cc1OC 12371319 FYOHAQQCFZOPDA-INIZCTEOSA-N 454.857 3.336 0 40 JGAB Cc1cc(C)c2c(=O)n(CC(=O)N[C@H](C)CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1 12446324 VITFACODZHCDBO-LJQANCHMSA-N 456.546 3.302 0 40 JGAB O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1)N1CCCC1 12599125 BTOWUFGTYGRELW-UHFFFAOYSA-N 463.607 3.040 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C 12599914 WGJSOHDIAWUGGL-ZNLUXHQJSA-N 481.611 3.177 0 40 JGAB CCCOc1ccc([C@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 12880750 CUXDBYHCWYZZKM-NGOKVRLYSA-N 491.588 3.379 0 40 JGAB biogenic COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCC(C(=O)Nc3ccccc3O)CC2)C1=O 12910704 IHKVSBNKMQGERT-IBGZPJMESA-N 471.941 3.345 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)cc1 13141082 YCCGDXOWKLOELX-UHFFFAOYSA-N 474.612 3.040 0 40 JGAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)NC(=O)NC1CCCC1 13147556 KSJNLOZYSKROQJ-UHFFFAOYSA-N 481.574 3.293 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1 13148966 FNAKOOKHOQXUFX-FLCJAFJVSA-N 468.575 3.354 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506973 FZXXXDGPJJRYIV-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB CCOc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(CCOC)C(=O)CNC(=O)c1ccco1 13508015 CBXIYBNAPNEGQM-DEOSSOPVSA-N 485.581 3.073 0 40 JGAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509019 RWPIUDLSAYQZFE-AREMUKBSSA-N 487.560 3.285 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13509046 IWFORJKJIVHSKI-VWLOTQADSA-N 491.523 3.116 0 40 JGAB COC(=O)[C@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@H]1C(C)(C)C(=O)OC 15276720 CNMXMBVWXRIWGK-WDEREUQCSA-N 464.106 3.203 0 40 JGAB Cc1ccccc1OCC(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047847 LKLFOLBVHPAQFK-UHFFFAOYSA-N 473.532 3.425 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 16429021 NBOREEOUETYEMP-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB CCCCn1c(=O)c(CCC(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21 16774675 CALHCLODTLJENV-QGZVFWFLSA-N 476.533 3.046 0 40 JGAB CSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1 16842491 SJTWSUOOCOSYHP-UHFFFAOYSA-N 452.608 3.406 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18086836 BABKAYNXVYZGGU-OJJQZRKESA-N 479.492 3.362 0 40 JGAB CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)c(C(N)=O)c3)c3ccccc23)ccc1C 18088956 QQUQDHFSCFSCAH-UHFFFAOYSA-N 477.546 3.364 0 40 JGAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 19027236 MUAFGKYLQUQMBZ-INIZCTEOSA-N 477.926 3.204 0 40 JGAB O=C(c1ccc(Br)cc1)[C@@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19364962 XVUNOWUMMAEDOT-FCHUYYIVSA-N 459.384 3.406 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1Cl 19810075 MEQFLKPZWCFHRX-UHFFFAOYSA-N 459.351 3.237 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2)CC1 19860785 LEPWPAQOWRLJRA-FQEVSTJZSA-N 462.015 3.231 0 40 JGAB Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3cccs3)CC2)n1 20177622 BGCWYPUBBXEEGR-UHFFFAOYSA-N 454.581 3.005 0 40 JGAB COc1ccc(CN2CCN([C@H](C(=O)O)c3c[nH]c4ccc(C)cc34)CC2)c(OC)c1OC 20730567 JLHXDWMBSDFHRS-QFIPXVFZSA-N 453.539 3.446 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)n2C)cc1 21469163 HPEGWPYNXCAEHP-OAHLLOKOSA-N 489.623 3.297 0 40 JGAB Cc1nc(-c2cccc(NC(=O)COC(=O)CCc3c(C)nc4ncnn4c3C)c2)cs1 21476895 GAMTYFZIPJBMOB-UHFFFAOYSA-N 450.524 3.288 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 22515159 HGDLUMGOKXHEKZ-XMMPIXPASA-N 482.558 3.118 0 40 JGAB O=C(CN1CCN(Cc2ccccc2F)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 22793980 RFTCZXKXDGLFOJ-UHFFFAOYSA-N 495.020 3.020 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc2ccccc2c1=O 23586697 QNDZSZBSJLKDPI-CYBMUJFWSA-N 496.010 3.392 0 40 JGAB COc1ccc(OCCN(C)C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1 23648127 HVVWPEZQEIPPPX-UHFFFAOYSA-N 465.531 3.407 0 40 JGAB CCOc1cc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)ccc1OC(C)=O 27023186 NKUSELGLOMEUDK-KZBAPLJJSA-N 451.479 3.332 0 40 JGAB O=C(c1ccc(Br)o1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 27662878 JTXIMGNNDFKUIK-SECBINFHSA-N 467.135 3.227 0 40 JGAB CCCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCC3 29867156 LRCUTGDNYLPLOI-CQSZACIVSA-N 471.604 3.405 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(C(=O)Nc2ccccc2)CC1 32788512 BWIYGLCBEJUJSR-UHFFFAOYSA-N 498.539 3.481 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2nnc3n2CCC3)cc1 32873628 ODMGRNFWCHOITM-JOCHJYFZSA-N 472.549 3.007 0 40 JGAB CCn1c(SCC(=O)NCc2cccc(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287537 OTVKDBAVTCCBSN-UHFFFAOYSA-N 466.563 3.334 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325725 JPVSKDDUXVFIKV-XMMPIXPASA-N 492.645 3.485 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 35363845 AIXWKJZASQNXGY-PBQROFAYSA-N 479.920 3.005 0 40 JGAB biogenic O=C(OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1nn(-c2ccccc2)c2c1CCC2 48300428 HNWUECGHPWVABE-UHFFFAOYSA-N 472.545 3.395 0 40 JGAB O=C(NCCN1CCCCC1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421229 UUQMBTAVJGBOOO-LJQANCHMSA-N 465.623 3.470 0 40 JGAB COC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414465 VCBOOLGUKJDXCF-XMMPIXPASA-N 463.534 3.274 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c(Cl)c1 57505864 XPFFZXRLSWLLJO-UHFFFAOYSA-N 462.941 3.363 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67285948 AFIKFIOTEQUQRY-JOCHJYFZSA-N 462.541 3.086 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C 70036562 GRBLBTGWDUBQQB-LJQANCHMSA-N 479.599 3.365 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(Br)cc1 71328310 JCXTWGIMZJJKCF-UHFFFAOYSA-N 454.284 3.464 0 40 JGAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(Cl)s1 89878782 ADIHTGLFTLHDRP-UHFFFAOYSA-N 478.979 3.245 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccccc5C)CC4)c3CO2)cc1 97943757 JUPMKBKLDCTZFC-DEOSSOPVSA-N 473.577 3.335 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(c3ccccc3F)C(=O)[C@H]24)cc1 100431376 VFSUPXYGEQIATC-NOBOBNKPSA-N 489.547 3.487 0 40 JGAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Cl)c1Cl 102578027 PMTLYSJXNGQEHK-GQVHDAKQSA-N 451.331 3.298 0 40 JGAB CC(=O)[C@H](CC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O)Sc1nnc(N)s1 103563440 GBWZRWDZRNUBSR-KRWDZBQOSA-N 466.544 3.453 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 108863019 MRGAJIAGOHTMDG-FNGUVFISSA-N 484.599 3.267 0 40 JGAB CCCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)cc1 138867497 KWBXBCGPILGVPD-UHFFFAOYSA-N 476.555 3.484 0 40 JGAB O=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)Oc1ccc(Br)cc1[C@@H]1c4sc(=O)[nH]c4S[C@@H]2[C@H]13 169693195 ZMJMJBZJCZCMAU-SPBQGUIMSA-N 480.361 3.307 0 40 JGAB CC(=O)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222398159 WUZSCEDHOLDQTQ-QRARSXPPSA-N 455.510 3.459 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1Cl 224131338 OTVNDDHXQLCCBU-UHFFFAOYSA-N 461.367 3.272 0 40 JGAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225444276 GAZFBQLSIJJYIX-KRWDZBQOSA-N 451.618 3.032 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCn3ccnc3C(C)C)CC2)cn1 257229823 FZPINSXQEQBQRW-QFIPXVFZSA-N 452.603 3.429 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3cccc(F)c3)CC2)CC1 257319514 VSXFNNGIVDXQSU-UHFFFAOYSA-N 453.558 3.291 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3c4ccccc4C[C@@H]3C)C2)cc1 260901752 NNPQOFGPVWTZLK-UNMCSNQZSA-N 455.624 3.353 0 40 JGAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1C 408580426 QQIRTKHLMHJQRX-NRFANRHFSA-N 489.576 3.077 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408639272 FKNBINQFGOTXRU-HYXYDATDSA-N 472.541 3.485 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O 409210887 LJVSLUAUMPHSED-OQLLNIDSSA-N 486.340 3.381 0 40 JGAB C[C@]1(O)CN(Cc2ccc(OCCN3CCNC3=O)cc2)CC[C@@H]1Oc1cccc(Cl)c1 585272318 HQOTUQZAXVUICZ-UPVQGACJSA-N 459.974 3.148 0 40 JGAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H](N2CCCC2)C1 643558086 BQLUXHVWKOBJEL-VWLOTQADSA-N 496.696 3.077 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccccc1Cl 654868 LWNTUSMHBKFZIX-VLOXRPPESA-N 496.972 3.223 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)sc2c1CCC2 2623327 QVLOFGNCNMEQMI-UHFFFAOYSA-N 487.541 3.379 0 40 JGAB COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1 2628845 CWWHTKKULJRTKQ-UHFFFAOYSA-N 481.574 3.467 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccn2)CC1 3323823 LGWUKNIWWMOUDC-UHFFFAOYSA-N 470.982 3.176 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1 3365955 ZYIMZFNNWOVYHD-MRXNPFEDSA-N 452.463 3.461 0 40 JGAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc(OC)c5)CO[C@H]34)n2)cc1 5434009 ICMFEXSJGJFWNL-WBADGQHESA-N 478.505 3.356 0 40 JGAB biogenic,in-vitro COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccccc3C(N)=O)cs2)c1 8851251 OLZPOXJJLAKRCD-UHFFFAOYSA-N 456.549 3.163 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1 8917037 BKRMIUHVHMYOKN-UHFFFAOYSA-N 452.920 3.461 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C2CCN(Cc4ccccc4)CC2)C(=O)[C@]31C 8917760 HAHCJCWHECKHRL-NDEPHWFRSA-N 472.589 3.283 0 40 JGAB biogenic COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994724 XTHYMWFUEPNYFK-UHFFFAOYSA-N 460.534 3.154 0 40 JGAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1 9110263 UNSQNCJTYLTPRN-MRXNPFEDSA-N 463.513 3.271 0 40 JGAB Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1 9124620 NXEFZFCTCYNFNL-UHFFFAOYSA-N 457.868 3.418 0 40 JGAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O 9198853 HAURYXKEDJFCFX-MRXNPFEDSA-N 470.576 3.033 0 40 JGAB Cc1nc2ccc(N[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2s1 9209276 MNEKAFQNTYLMGO-CQSZACIVSA-N 460.581 3.065 0 40 JGAB COc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1 9303450 OWMSGSXKVBIRDD-ZDUSSCGKSA-N 460.585 3.198 0 40 JGAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 9306280 OZRJTTDPUWELLT-ZDUSSCGKSA-N 460.585 3.293 0 40 JGAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(-c2cn3ccsc3n2)cc1 9337057 DQEQUQUFFMXHSQ-UHFFFAOYSA-N 451.533 3.130 0 40 JGAB CN(CC(=O)Nc1nn2cc(-c3ccccc3)nc2s1)S(=O)(=O)/C=C/c1ccccc1 9378292 TUQBMGKQZJLQJN-OUKQBFOZSA-N 453.549 3.329 0 40 JGAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(F)c1 9390822 DFJYIBFGEYRTFC-CQSZACIVSA-N 458.515 3.389 0 40 JGAB CCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(F)ccc21 9394949 HNXDKJFYWOQBQL-BZZOAKBMSA-N 472.611 3.371 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)ccc1Cl 9448775 JFOGCMKENOYYRE-UHFFFAOYSA-N 493.994 3.326 0 40 JGAB O=C(CSc1nc(NC(=O)c2ccco2)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1)NC1CCCC1 9518264 NBAJJXWMGQIPLO-UHFFFAOYSA-N 499.524 3.158 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1 9562493 WMUXRWGSBBRCAE-UHFFFAOYSA-N 496.516 3.223 0 40 JGAB COc1ccc(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ncccc3c2=O)cc1 9830353 QDFMZTMPDMFYDH-UHFFFAOYSA-N 457.515 3.149 0 40 JGAB O=C(c1ccc(OCc2cscn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9951237 CZVVFAPLFFNLDN-UHFFFAOYSA-N 483.615 3.358 0 40 JGAB O=C(NCC1(c2ccccc2)CCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 10221571 WHCLJSFPVMHHOT-UHFFFAOYSA-N 484.618 3.487 0 40 JGAB CCSc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(N)c1S(=O)(=O)c1ccc(C)cc1 10272783 UUWDJZYJDBOTEI-UHFFFAOYSA-N 474.564 3.086 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)CCCc2ccccc2)c2cccnc2)cc1 12027662 BDGKVRPKPRDXTM-QHCPKHFHSA-N 474.604 3.157 0 40 JGAB C/C=C/c1ccc(OCC(=O)OCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c(OC)c1 12037007 HDVXFVUOZFVUNP-SNAWJCMRSA-N 484.524 3.341 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H]1CCc3ccccc31)n2C 12520606 QOIYAHPYNBPPRP-FQEVSTJZSA-N 454.596 3.340 0 40 JGAB C[C@H](SCc1cc(Cl)c2c(c1)OCCO2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12863376 STHJVKUGRZXBSX-INIZCTEOSA-N 497.038 3.266 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1 12882811 UAEKHFYIJHFTJQ-UHFFFAOYSA-N 463.603 3.484 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 12895576 QJDWCXFGPZFPSV-UHFFFAOYSA-N 490.578 3.147 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)c(=O)oc2c1 12902170 VPHOTEMVNOXNTP-UHFFFAOYSA-N 453.491 3.263 0 40 JGAB biogenic CCN(Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13113237 VWFRIPMOZZICPV-KRWDZBQOSA-N 463.575 3.468 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccc1 13626061 CHKRSOGVBMLJEQ-NOXFTYBFSA-N 489.613 3.074 0 40 JGAB CCn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)c2ccccc2c1=O 15641897 TULWTYPHXNAMSS-UHFFFAOYSA-N 459.472 3.439 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCc2ccccc21 16256708 FFAZLIABMCCOBU-AWEZNQCLSA-N 461.444 3.214 0 40 JGAB Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 16741891 YCFSMQWQWPFLPB-HOCLYGCPSA-N 476.620 3.116 0 40 JGAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 16741908 XGGXKYDSLAUWIC-QHCPKHFHSA-N 464.518 3.083 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2=O)c1 17100201 MVNNORINCXPYMG-CVEARBPZSA-N 481.574 3.457 0 40 JGAB O=C([C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1)N1CCOCC1 17665709 PPFYOZZCADUOMN-SIKLNZKXSA-N 465.575 3.268 0 40 JGAB CC[C@H](C)[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 18362929 QDPPAIQVCIZOEC-IXFSTUDKSA-N 493.560 3.104 0 40 JGAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nccnc1-c1nc2ccccc2s1 19233712 KCOMOEVKVRDCNG-UHFFFAOYSA-N 459.531 3.259 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1)N1CCN(c2ccccc2)CC1 19859714 NSBFUHDJDHXJFD-IBGZPJMESA-N 462.015 3.231 0 40 JGAB Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)CS(=O)(=O)c3ccccc3)nc2c1 22998616 JCXHVHNOMJYWAM-UHFFFAOYSA-N 473.620 3.052 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 24612366 FFCIACCOZWJQSC-UHFFFAOYSA-N 457.596 3.315 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613649 BNTATWVWMUBWGC-UHFFFAOYSA-N 468.934 3.446 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N(Cc1ccccc1F)C1CC1 32808888 CXYQUVQWCDRMHK-UHFFFAOYSA-N 487.553 3.099 0 40 JGAB COc1ccc(-c2noc(CCC(=O)Nc3nc(CN4C[C@H](C)O[C@H](C)C4)cs3)n2)cc1 32885702 LXKDAPPTQPKQEE-GASCZTMLSA-N 457.556 3.382 0 40 JGAB CCOC(=O)COc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 34869842 AIPJNIUXPZAYHD-UNOMPAQXSA-N 478.457 3.254 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3F)o2)CC1)Nc1cccc(F)c1 36398751 MDAAYJZESBEVGH-UHFFFAOYSA-N 454.477 3.335 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(OCCn4ccnc4)c3)CC2)cc1 40134880 ZVJZRHLAMXRJEK-UHFFFAOYSA-N 484.578 3.010 0 40 JGAB C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 58296883 APTDWSBKJXAPOF-LBPRGKRZSA-N 466.535 3.367 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1cc(F)ccc1F 67197301 OWRDZIRVFGZTQL-UHFFFAOYSA-N 460.238 3.237 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)N1CCCCC1 68734281 XJKRTNYWOMNVGY-YKSBVNFPSA-N 491.588 3.427 0 40 JGAB CNC(=O)CN1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)CC1 96875372 YCXZHTMVWDUICG-GIQKTSMASA-N 497.690 3.296 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(OCC)c(OC)c5)no4)[C@H]3C2=O)cc1 101272722 DFFJFHHPOOZROU-NHCUHLMSSA-N 492.492 3.036 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 101944746 ISLCBIFKGNHYLJ-ZIFCJYIRSA-N 496.566 3.418 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1 103510449 SMELYNXPSTVKQP-RCTAOEEJSA-N 475.508 3.470 0 40 JGAB O=C(NC[C@H]1CCCN2CCCC[C@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 103866157 QRLCATAVPBJZDI-VLVHOKLOSA-N 465.635 3.291 0 40 JGAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 105656831 KBJXVSSTZDTWPV-VCOUNFBDSA-N 486.590 3.467 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)cc3)C2=O)o1 107841098 WKRFUPZSGUAYAH-NDENLUEZSA-N 493.447 3.316 0 40 JGAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1 206601514 BMWUTSNUGMYNJO-PGMHBOJBSA-N 451.548 3.470 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223029082 INVHNSXUTRRVED-QHCPKHFHSA-N 473.639 3.438 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223168272 HNSFUBZFHYYPPE-UHFFFAOYSA-N 453.511 3.290 0 40 JGAB Cc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223240985 PEHXJZCKFATEBD-ZDUSSCGKSA-N 466.972 3.498 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCCC1 223592868 OFKQQVNFPFWUEM-UHFFFAOYSA-N 476.942 3.113 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223740574 JPYMJMHWFXCBJE-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224366675 BRBUFRFXLVUQPQ-LJQANCHMSA-N 483.993 3.189 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224653479 FSBHUJXIVKBAQY-SFHVURJKSA-N 477.602 3.096 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225473983 OZWXTVCGNKMISM-UHFFFAOYSA-N 455.580 3.352 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 225540980 LQFDUOQNCNUVBK-KRWDZBQOSA-N 466.003 3.048 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225566895 UUPZSCXSFFHHPT-GVAUOCQISA-N 487.600 3.022 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225658217 SIZZPQQLXIYUEN-CYBMUJFWSA-N 459.553 3.120 0 40 JGAB COC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)c2ccccc2O1 225849974 GCVSGMMFOKSTQC-MZNJEOGPSA-N 492.553 3.407 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1Cl 226075115 VOAUFAHLVYNCIN-UHFFFAOYSA-N 490.969 3.057 0 40 JGAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260901644 MQFFZUPTEOPRIH-QUCCMNQESA-N 459.587 3.184 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)s1 408677645 BBQQLRRNGBWIFC-UHFFFAOYSA-N 475.752 3.471 0 40 JGAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704386 MTQLBAAKFXIPTQ-GFCCVEGCSA-N 459.351 3.236 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408989977 UVPFCGZRQZDHQE-IWRLURQQSA-N 474.538 3.192 0 40 JGAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@@H](C)C(=O)N(C)C)nnc1-c1cccnc1 501548849 HJONVTNUVLAUGI-INIZCTEOSA-N 452.584 3.138 0 40 JGAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCC[C@@H]1c1ccc(F)cc1 504138460 VHTNKJJNFKYACG-JOCHJYFZSA-N 461.559 3.034 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1ccnc1C 585274527 ZQDKCNBYXQQCQS-MHZLTWQESA-N 499.583 3.451 0 40 JGAB C[C@@H]1CN(C2CCN(S(=O)(=O)c3cnoc3)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl 618256313 HRNITGLCLWCUQH-CYBMUJFWSA-N 493.939 3.106 0 40 JGAB Cc1ccc(C)c(OC[C@@H](O)CN2CCN(C[C@H](O)COc3c(C)ccc(C)c3C)CC2)c1C 641939844 OTYYAPIQMFERTR-UIOOFZCWSA-N 470.654 3.334 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4nc[nH]c4c3)CCO2)C1=O 643557843 XWWFLQIHHZFXQR-MHZLTWQESA-N 476.577 3.428 0 40 JGAB O=C(Oc1ccc(Cl)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 793007 YTAFUELDATXVCW-UHFFFAOYSA-N 460.733 3.343 0 40 JGAB CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3ccco3)c(=O)n21 1774822 DTKTULGSLVCYDU-LUDQZLGDSA-N 482.558 3.189 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccccc1)N1N=Cc3ccccc3[C@@H]21 2425831 LDMWSAYEVKEAOL-KIHHCIJBSA-N 466.497 3.213 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc2c(c1)OCO2 2660128 UUNGQPKJXAOVDI-UHFFFAOYSA-N 472.453 3.050 0 40 JGAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2C1 3240991 RLOHGTZCXBTSMY-KRWDZBQOSA-N 461.518 3.094 0 40 JGAB CCCCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 3326943 SLUGZWXIPTXTCR-UHFFFAOYSA-N 452.960 3.218 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 3363920 QSGWVFDSQVRLSV-UHFFFAOYSA-N 478.910 3.216 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1ccc2c(c1)OCCO2 3489336 JDIKNRWFMCDODV-UHFFFAOYSA-N 451.342 3.376 0 40 JGAB COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148964 IQNGQVDYSOVXJF-XMMPIXPASA-N 474.565 3.401 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccccn1 6261667 CBCFDVLWPYJERI-KRWDZBQOSA-N 462.424 3.147 0 40 JGAB COc1ccc(CCN2C(=S)N(C)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1OC 6878794 KRQPZNUPRVYNPO-KRWDZBQOSA-N 461.971 3.356 0 40 JGAB CCOc1ccc(N(C(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8613626 VJCXOLZUZBIJRY-UHFFFAOYSA-N 495.557 3.320 0 40 JGAB CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1=O 8613968 BYGZBBUDPLTJDP-UHFFFAOYSA-N 474.542 3.497 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)c1 8694173 MOJMVYONEIGWTR-YRNVUSSQSA-N 496.969 3.280 0 40 JGAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccccc3C(N)=O)cs2)cc1 8851707 ZFMWNWDPIPQFTG-UHFFFAOYSA-N 456.549 3.163 0 40 JGAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F 8969397 ZFNSHVXPQDLQOY-VDNWNZSNSA-N 459.399 3.276 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 9252467 AVXAOGGVOBMGOZ-OZXSUGGESA-N 463.534 3.055 0 40 JGAB N=C(Nc1ccc(Cl)cc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1 9287024 GJZPICYLGUPLMS-UHFFFAOYSA-N 453.919 3.150 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)CC1 9288702 YCKRVMIRFYLCMP-KRWDZBQOSA-N 459.543 3.238 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc4c(c3)OCO4)nnc12 9431501 JEBVZIKTLBQAEW-UHFFFAOYSA-N 467.551 3.130 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc1 9434161 SVAYOSITBWKDIG-UHFFFAOYSA-N 492.667 3.286 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)c1 9508598 YNPYQSQLDJHNLR-UHFFFAOYSA-N 459.524 3.456 0 40 JGAB O=C(COc1ccc2c(c1)CCC2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9586818 JJCMEMYKGIFJBZ-UHFFFAOYSA-N 464.953 3.102 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccc1 9668049 JNGIJHYEFJVTFK-UHFFFAOYSA-N 465.575 3.136 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9765207 YCGQGJZSMGLCJA-UHFFFAOYSA-N 482.953 3.389 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(SC)c3)C2)c1 10059482 IIAIYZIULOHRBT-OAHLLOKOSA-N 450.582 3.465 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1Cl 10281013 JDQAFAZJQAWJTQ-UHFFFAOYSA-N 460.980 3.303 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)CC1 10327105 IJCJJUACWWMQGT-GOSISDBHSA-N 471.579 3.049 0 40 JGAB Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12483768 YBRABXNIKHITDK-FNZWTVRRSA-N 487.560 3.398 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nccn2-c2cccc(F)c2)CC1 12556737 WXSWFVRKPTWUEP-UHFFFAOYSA-N 481.597 3.449 0 40 JGAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OCO2 12631068 SLHOCDVAMMIDHJ-ZDUSSCGKSA-N 474.516 3.462 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12860292 CVHAVGRHEUVPFR-HXUWFJFHSA-N 467.513 3.032 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 13058181 SYQBVXMFEFDLOL-IAGOWNOFSA-N 469.529 3.278 0 40 JGAB CC[C@H](C(=O)NCc1ccccc1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502773 AXBLLOHXHJUJMU-JOCHJYFZSA-N 485.631 3.150 0 40 JGAB O=C([C@@H]1CN(C(=O)CCN2C(=O)CSc3ccccc32)c2ccccc2O1)N1CCCCC1 14121872 NZKHGJOGAQEYBN-NRFANRHFSA-N 465.575 3.322 0 40 JGAB COc1ccc(CC(=O)N[C@@H](C)c2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 14424896 RMPFRQFUFBUKAL-AWEZNQCLSA-N 487.405 3.443 0 40 JGAB COc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1 16047812 QXQFACVWGUNHIN-UHFFFAOYSA-N 459.505 3.360 0 40 JGAB O=C(Cc1ccc(F)cc1)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047854 HDLLYXJAIVORBC-UHFFFAOYSA-N 461.496 3.419 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CC1)Nc1ccc(OC(F)(F)F)cc1 16498540 SXDHXKXDTINRJV-UHFFFAOYSA-N 473.455 3.372 0 40 JGAB Cc1ccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C(=O)c4c[nH]c5ccccc45)nc32)cc1 16847754 WKDXHSAWKSLGCV-UHFFFAOYSA-N 492.499 3.214 0 40 JGAB COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16974613 NLSJNHFWMOZQIC-UHFFFAOYSA-N 486.494 3.235 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)c1 18244717 PXZIMJLAIHKNKA-SSKFGXFMSA-N 462.502 3.333 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19818539 BFAFWVRTWXKAPM-VXKWHMMOSA-N 467.522 3.205 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O 19937709 BLKJQMWDZVLQOK-UHFFFAOYSA-N 457.870 3.075 0 40 JGAB O=C(COc1ccc(F)cc1)N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 20113997 SQHYWYFBTZVUBR-LRDNONRASA-N 488.774 3.298 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCC3(CC2)OCCO3)OCCO4)cc1 20381324 UINAYRVIXUCUJG-UHFFFAOYSA-N 482.558 3.491 0 40 JGAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)Nc1ccc2c(c1)OCCCO2 22358505 ALZMXAVGFBGAJU-UHFFFAOYSA-N 466.563 3.354 0 40 JGAB CCCNC(=O)CN1CCN(Cn2nc(-c3ccncc3)n(-c3ccc(CC)cc3)c2=S)CC1 22363726 FQDFESWRVAKNCQ-UHFFFAOYSA-N 479.654 3.129 0 40 JGAB Cc1cc(NC(=O)[C@H]2CCCN(c3ncccn3)C2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 23113448 NDQJZHGSBZQKPF-IBGZPJMESA-N 493.589 3.296 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3[C@@H]1c1cccs1)n2C 23968698 KFLUWKRDRHASHJ-GOSISDBHSA-N 455.609 3.494 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 23983706 JOHNIZUMTKLESD-UHFFFAOYSA-N 457.581 3.174 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606734 IQVJLMQKZHVQOC-KRWDZBQOSA-N 461.609 3.414 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C/C=C/c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1 24764550 SULGVEQETJMRMX-QXJBOHEXSA-N 460.578 3.189 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)c1 26392249 GVQVVOJXUGXISV-ZHRRBRCNSA-N 474.579 3.327 0 40 JGAB C[C@@H](SCc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1 28084515 RMWHOALJMYTYIT-XLIONFOSSA-N 455.605 3.464 0 40 JGAB O=C1COc2cc(S(=O)(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c(Cl)cc2N1 30323245 ZAZLEJXFPHVLJS-UHFFFAOYSA-N 489.903 3.196 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1 32835935 HKMRSMXRUPXKPZ-CQSZACIVSA-N 481.500 3.241 0 40 JGAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)ncc2S1(=O)=O 33039628 MHGYQEGGEUHXLY-UHFFFAOYSA-N 490.950 3.395 0 40 JGAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(Cl)cc1Cl 33747729 ZPOTYTNLFZPGFO-LJQANCHMSA-N 459.333 3.297 0 40 JGAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4ccccc34)N(C)C2=S)cc1 39556437 OYEZZOMHWABYMB-HAHDFKILSA-N 492.601 3.407 0 40 JGAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 57058914 KDFNJPVVZVUYOA-UHFFFAOYSA-N 480.565 3.349 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cc(C)ccc4C)CC3)=C2C(=O)OC)cc1 57415386 VTINZVVOAWCINE-VWLOTQADSA-N 478.593 3.305 0 40 JGAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 57449688 SHYXZEFTGDAITG-UHFFFAOYSA-N 460.981 3.074 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1 57490339 LGWUZDUQJAWELO-UHFFFAOYSA-N 467.478 3.168 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CS(=O)(=O)N1CCN(c2cccc(C)c2)CC1 58265729 MUSSHSYZCIEDSM-UHFFFAOYSA-N 451.976 3.056 0 40 JGAB O=C(Nc1ccccc1)OCCn1cc(S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)c1=O 80346089 UZZLQBCQDCSUNF-UHFFFAOYSA-N 491.525 3.081 0 40 JGAB CN(C)c1nc(/C=C2\C(=O)NC(=O)c3ccccc32)c(O)n1-c1ccc(Br)cc1 97212212 OIMVXBUPRDCPSW-WJDWOHSUSA-N 453.296 3.217 0 40 JGAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cc21 103434085 ZKOMNYPCFHRCQJ-INIZCTEOSA-N 495.580 3.447 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 222708958 VEYZRFHVIQDPEL-GOSISDBHSA-N 499.564 3.169 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222854905 VAGWPWHHOYANKR-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCNc2ccnc3cc(Cl)ccc23)c1 223017928 NGCKFPAPQBUMBH-UHFFFAOYSA-N 462.959 3.037 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223029139 INVHNSXUTRRVED-HSZRJFAPSA-N 473.639 3.438 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1CCCN1CCOCC1 223220733 YRAYMVBVFZSQPQ-RPBOFIJWSA-N 484.714 3.146 0 40 JGAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399649 ZWIQNPUHDRKCOE-JOCHJYFZSA-N 464.559 3.353 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccccc1C)CN2S(=O)(=O)c1ccccc1 224495762 UNIREYJRNGOJIT-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CC(C)Oc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 224505116 WHCLMFKUPHCNMM-UHFFFAOYSA-N 459.612 3.152 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1 224708149 RIHABRMTSUEXII-UHFFFAOYSA-N 479.602 3.031 0 40 JGAB COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1N1C(=O)CCC1=O 224870693 GHGVSJDUAHRVHY-UHFFFAOYSA-N 454.957 3.073 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)c1 225392854 OVZKZQYLEFVJER-UHFFFAOYSA-N 478.958 3.261 0 40 JGAB Cn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 225684677 ANJWHYTZLUJHFQ-UHFFFAOYSA-N 458.565 3.426 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 231642698 NAYVQKHVALSQQO-ANAFOTAVSA-N 478.545 3.318 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCOc3ccccc32)C1 260728260 AEQGGRRTRYXKAN-HNNXBMFYSA-N 450.944 3.175 0 40 JGAB COc1cccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)c1 408618569 KDKNZGIMHHZTQP-UHFFFAOYSA-N 453.520 3.488 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O 408630037 MOOCAABCKDPZKZ-MRXNPFEDSA-N 467.547 3.142 0 40 JGAB COCC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3cccc(OC)c3)on2)Cc2ccccc21 643554468 JTWKZSGUWKUHBT-UHFFFAOYSA-N 492.576 3.308 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1 667427 MYWKOQWVZCGPPB-UHFFFAOYSA-N 493.585 3.378 0 40 JGAB Cc1cc(=O)n2c(C(=O)NCCc3ccccc3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1785950 BWCLTTCFRDVFQL-UHFFFAOYSA-N 450.495 3.428 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(C)=O)cc2)cc1Br 2247165 UHQBZZYTBQRLLD-UHFFFAOYSA-N 481.397 3.417 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2286113 RZKZXRMBTJMSGJ-YMRHCFNESA-N 490.581 3.481 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1Cl 2620936 HLJGBLMLWRAKAE-UHFFFAOYSA-N 478.910 3.216 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccc(I)c1)C2=O 2634525 ZWBLUSZQDPCMHS-BUXKBTBVSA-N 469.323 3.367 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720809 YAGPWNZRAIVQBE-UHFFFAOYSA-N 464.547 3.217 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3413434 NIVYLYXFJSXXFO-SFHVURJKSA-N 460.939 3.031 0 40 JGAB Cc1cc(I)ccc1NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 3452342 LVYOEHYGEGINAK-UHFFFAOYSA-N 499.355 3.463 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 3459790 VFBXMHSJDYRXQR-UHFFFAOYSA-N 465.579 3.424 0 40 JGAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1ccccc1N1CCOCC1 8898145 QNFSSQQYDWGANW-UHFFFAOYSA-N 474.487 3.193 0 40 JGAB NC(=O)c1c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)sc2c1CCCC2 8917175 CMEXPMDYIGUNSR-UHFFFAOYSA-N 490.994 3.395 0 40 JGAB O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCNC1=O 8936264 FFJLFGTUDBRPHQ-UHFFFAOYSA-N 452.517 3.351 0 40 JGAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(Br)cc2)cc1 9085883 RTBCCEPPXPFSJP-UHFFFAOYSA-N 480.322 3.114 0 40 JGAB CCOc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OCC)c1OCC 9124743 PDSYVYVEFBIFEE-UHFFFAOYSA-N 497.548 3.476 0 40 JGAB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4c(Cl)cccc4N4CCC[C@@H]43)C2=O)cc1OC 9129031 GRVOKYIDLVDHBQ-PXDATVDWSA-N 483.952 3.190 0 40 JGAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c1 9210761 GBTSDAMJQFONQH-HNNXBMFYSA-N 465.941 3.395 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)CC1 9256964 SOIJBTPQHLMKOK-UHFFFAOYSA-N 484.626 3.024 0 40 JGAB COc1cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1OC 9334503 JMOHWOWWUSAJEQ-INIZCTEOSA-N 485.347 3.212 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)C1=O 9386409 JWWXKJZSVZJKMY-AREMUKBSSA-N 472.501 3.206 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 9512918 MSWBSTWPUIEKAS-UHFFFAOYSA-N 494.495 3.473 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3cccs3)oc2=O)cc1 9575958 OLNOODLRBOSARX-UHFFFAOYSA-N 484.559 3.024 0 40 JGAB Cc1cc(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(C)n1Cc1ccc2c(c1)OCO2 9579016 CZDXQODWJUOJSF-QGZVFWFLSA-N 455.540 3.022 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c1C 9619732 MZTQKTFPEVGVHV-UHFFFAOYSA-N 453.568 3.286 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)CC1 9669371 SNNUAEXKVQJJGP-UHFFFAOYSA-N 461.540 3.372 0 40 JGAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)[C@@H](C)C(=O)N4)nnc2N2CCOCC2)cc1 9834280 IJFUFMLFZCXXJT-MRXNPFEDSA-N 463.563 3.443 0 40 JGAB Cn1c(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)nc2ccccc21 9949660 QCCDXYIHOXGYHE-UHFFFAOYSA-N 481.622 3.278 0 40 JGAB Cc1ccc(NC(=O)COc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 9963725 ALEJULLZUGACLI-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1C 9974584 QZYLDBKLFOCPIJ-IBGZPJMESA-N 492.041 3.407 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1 10325904 GJNXQDXFSDVMBM-GOSISDBHSA-N 481.640 3.127 0 40 JGAB COc1ccc2cc(CN(C)C(=O)COC(=O)c3sccc3S(=O)(=O)NC3CC3)ccc2c1 10567176 KQNOASHEHKVOIZ-UHFFFAOYSA-N 488.587 3.166 0 40 JGAB Cc1ccccc1-n1ccnc1SCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 10883500 UXFHXIIYGSPAHI-UHFFFAOYSA-N 459.593 3.373 0 40 JGAB CN1CCN(c2ccc(NC(=O)c3cc(N4C(=O)C(C)(C)CS4(=O)=O)ccc3Cl)cc2)CC1 11859476 NEEXAXUXYIXFAQ-UHFFFAOYSA-N 491.013 3.047 0 40 JGAB CC(C)N(CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)C 12767149 ROZHZRHGNUJOOJ-UHFFFAOYSA-N 463.566 3.341 0 40 JGAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 12855965 AYSGVZJTJLCNHD-MDZDMXLPSA-N 450.520 3.361 0 40 JGAB COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1OC 12859569 FTBSCBYYPKZKQM-UHFFFAOYSA-N 468.575 3.497 0 40 JGAB C[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12866794 OYWCMRLTNOLTBE-SLQAJWMNSA-N 499.615 3.373 0 40 JGAB biogenic O=C(CNC(=O)c1ccccc1Cl)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12906117 RYJIMRPTLGVXJG-BOPFTXTBSA-N 461.902 3.062 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 12913356 GAVAEKPAJNPYJH-UHFFFAOYSA-N 463.357 3.006 0 40 JGAB O=C(NCCc1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12985469 CIBHWUNUURSZOD-UHFFFAOYSA-N 492.848 3.423 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)N(C)C 12993108 CQURGZMMCJYSEQ-GOSISDBHSA-N 454.596 3.155 0 40 JGAB O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br 13072100 QYOOIMLCPNECOB-AWEZNQCLSA-N 457.321 3.298 0 40 JGAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]42)c(OC)c1 14945214 GJVWKJFPEALTBA-MNTGEYMXSA-N 460.486 3.081 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 15860831 HJYTVSDYAQIWDP-UHFFFAOYSA-N 468.579 3.498 0 40 JGAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)O[C@H](C(=O)N1CCOCC1)c1ccccc1 17748519 YMNKVWJZNFPHPM-NRFANRHFSA-N 465.531 3.081 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 19592424 GHCROGJSNHEZNU-AVJFOWIRSA-N 462.452 3.483 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)S(C)(=O)=O)cc1Cl 20050061 VXLKGPMEOQJFDA-CQSZACIVSA-N 465.959 3.269 0 40 JGAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22287062 PZBXSYFCVNDFQL-UHFFFAOYSA-N 460.578 3.175 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22374691 JNNLPTMVISDRLT-INIZCTEOSA-N 466.625 3.031 0 40 JGAB COc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 22508646 KUENGOTYBFLESL-HNNXBMFYSA-N 498.001 3.126 0 40 JGAB C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)N1CCN(Cc2ccccc2)CC1 22744302 IDBVCZUGYWXHBK-MRXNPFEDSA-N 488.564 3.085 0 40 JGAB CCOc1c(Br)cc(CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1OC 22791402 IZDLBZODIGLZQO-HDICACEKSA-N 482.463 3.479 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c1 22807729 VCKRBRJKQICERP-UHFFFAOYSA-N 472.655 3.172 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)o1 23983983 MTQUEHXCOIFLQY-UHFFFAOYSA-N 483.525 3.346 0 40 JGAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 24983285 VQQCCWWMFYIUBJ-SANMLTNESA-N 496.608 3.111 0 40 JGAB COc1cc([C@@H]2NC(=O)N(C)[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1OC 25329143 HOYVBGVMYNTZLL-YZVOILCLSA-N 474.457 3.220 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113205 BMOKWXTZAIGLPK-HSZRJFAPSA-N 466.515 3.194 0 40 JGAB O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CC=C(c2c[nH]c3ccccc23)CC1 32889820 PUEIVEFYRMDOEM-JOCHJYFZSA-N 460.559 3.397 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1 32898945 AOKPOJYEQUMBCM-UHFFFAOYSA-N 472.607 3.477 0 40 JGAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(CCC(N)=O)n3Cc3ccco3)o2)cc1 32905073 OVLXVJSYOIGTGP-CYBMUJFWSA-N 454.512 3.249 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3)o2)CC1)Nc1cccc(F)c1 36476267 GGKAKYLBCWMALM-UHFFFAOYSA-N 454.477 3.335 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1OC 56946335 LFHVFTOBOYAQIJ-OAQYLSRUSA-N 489.569 3.278 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3OCC)c2C)cc1 67323205 CYOPYTQHUIBCBA-UHFFFAOYSA-N 451.483 3.053 0 40 JGAB O=C(CNC(=O)c1ccccc1Cl)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96855730 XKXKMDHIACFWMK-GZTJUZNOSA-N 461.902 3.062 0 40 JGAB O=C(c1cc2ccccc2[nH]1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97139285 HIYYHFRUBQXIFJ-JOCHJYFZSA-N 490.951 3.283 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc(C)c1C 103518880 HMGCLYHTDAFRSV-XWFIKDQWSA-N 499.976 3.236 0 40 JGAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Br)cc1 139108057 NVSKQIPLSYFQCZ-LSDHHAIUSA-N 474.359 3.366 0 40 JGAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 144614495 WSNIRFPPYUQNGW-UHFFFAOYSA-N 473.595 3.471 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c(C)c1 222697157 MACCHJHLVJETOZ-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB C[C@@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222729975 BNQJQXSFCZKINS-CQSZACIVSA-N 454.495 3.160 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222758803 ODABBPDCEDBVCU-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222988352 NDLAOUMMWNHJLP-NRFANRHFSA-N 473.639 3.421 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224042862 RXOHTBJJAUVRMR-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224284150 RXNQEHDBOPDVJI-HXUWFJFHSA-N 483.993 3.189 0 40 JGAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 224409326 XYQKSYKMCHTBRJ-VQIMIIECSA-N 462.568 3.197 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1OC 224843456 LUNJFRXNYDNLLX-IBGZPJMESA-N 489.638 3.161 0 40 JGAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2cccs2)no1)S(C)(=O)=O 225094865 PKFSWBOHRJHVPF-UHFFFAOYSA-N 464.569 3.012 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1 225350427 FQKMNFCHZYEFPT-SFHVURJKSA-N 460.596 3.431 0 40 JGAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1NS(C)(=O)=O 225476318 GMOIDBWCOOEKAM-NHCUHLMSSA-N 471.608 3.286 0 40 JGAB Cc1noc(C)c1CC(=O)N(C)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257233958 GRMWTKJNVWWTDF-ZDOFJRLWSA-N 456.583 3.290 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1C 408558241 IVFHVMJUTPUKFP-FQEVSTJZSA-N 489.613 3.282 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 408638799 DOJLYMPZSZWQMT-WTNSVLODSA-N 458.514 3.176 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(OC)c1 408665723 WMYYMJVBURHVOZ-UHFFFAOYSA-N 472.494 3.170 0 40 JGAB NC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409025592 UDOCJKHEZWYKRJ-UHFFFAOYSA-N 488.363 3.382 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1OC 409061870 JLDXBZLHDWCLJQ-QNFOJNSQSA-O 462.501 3.167 0 40 JGAB CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)CC1 409244287 AQZIRZGGNCBXPP-LJQANCHMSA-N 472.607 3.460 0 40 JGAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1 524729033 ABCGFOGPNAWRRH-FDFHNCONSA-N 457.615 3.178 0 40 JGAB biogenic O[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCN3CCCC3)cc2)C1 585270894 DILQGKMUHRLEMC-RUZDIDTESA-N 461.002 3.457 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 585272996 QCINBEUTOURZMT-NDEPHWFRSA-N 492.620 3.135 0 40 JGAB Cc1nc2ccccn2c1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556339 RPLUVGJDLTWVSY-NEKDWFFYSA-N 481.556 3.075 0 40 JGAB NC(=O)[C@@H]1CCCN(c2ccc(C(=O)N3CCCC[C@@H]3COC(=O)N3CCCCC3)cc2)C1 1636187987 BUDYOFFUNBMZDS-IFMALSPDSA-N 456.587 3.006 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1ccccc1 898319 QGUZMYIQXYLNDY-HNNXBMFYSA-N 469.611 3.492 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 1060853 HFMBKZQTBQFDDR-CNSVBDKNSA-N 484.599 3.267 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccccc3C)n2)cc1 1372818 AERMBVRYPFMZSF-UHFFFAOYSA-N 472.505 3.313 0 40 JGAB COc1cc2cc(CN(Cc3ccco3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1OC 1373624 RYLFYAGVDWSQDS-UHFFFAOYSA-N 464.526 3.442 0 40 JGAB C[C@H]1CCc2c(sc3ncnc(OCC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)c23)C1 2622287 GVLNJXQVEVSADA-LBPRGKRZSA-N 454.508 3.314 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N[C@H]1CCCc2ccccc21 2663742 QQMPGVIEJGJVDM-IBGZPJMESA-N 487.603 3.135 0 40 JGAB COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCN(c5ccccn5)CC4)c(=S)[nH]c3c2c1 2690226 FSCAFNWEQNCYNM-UHFFFAOYSA-N 492.605 3.463 0 40 JGAB COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc3c(c2c1=O)CCC3 6905241 NBZBHUVTWUXTIK-UHFFFAOYSA-N 475.592 3.341 0 40 JGAB COC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 8442528 XLUUPPJZVGIBDI-UHFFFAOYSA-N 480.336 3.334 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)N1CCCC1 8704033 FQWSMGRBEDJHBW-UHFFFAOYSA-N 487.607 3.386 0 40 JGAB O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)NN1C(=O)NC2(CCCCC2)C1=O 8748997 UATLTYHRKPCAQO-UHFFFAOYSA-N 455.898 3.236 0 40 JGAB COc1ccc(-c2nn(CC(=O)N3CCc4ccccc43)c(=O)c3nc(C)sc23)cc1OC 8955602 QWONGMHFKIVEQG-UHFFFAOYSA-N 462.531 3.435 0 40 JGAB Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 8993101 JGTNWANKKSBFHC-UHFFFAOYSA-N 465.517 3.368 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)CC2=O)cc1 9128361 JDTFMVJHFJIKRL-IBGZPJMESA-N 455.580 3.470 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)n1-c1ccccc1 9220390 XBKKJNRCEYVOLD-UHFFFAOYSA-N 494.577 3.460 0 40 JGAB O=C(NC1CC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9253639 ULBWFSFDXPYIKS-SAPNQHFASA-N 453.564 3.230 0 40 JGAB C[C@@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303343 KYSANCZDVKRBGR-CYBMUJFWSA-N 487.969 3.289 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1 9463608 RDMREOXQJKIPQS-UHFFFAOYSA-N 464.849 3.127 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CC[C@@H]2CCCC[C@@H]2C1 9546650 KWGZQFHTVXFBFL-ZWKOTPCHSA-N 459.591 3.374 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(F)c(Cl)c4)[C@H]3C2=O)cc1Cl 9748615 TUJLLDRGCFLDSP-IAGOWNOFSA-N 450.257 3.373 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C)ccc1F 9748735 QIUFAYREJNXVHR-SFHVURJKSA-N 461.559 3.131 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(-c2ccccc2)[nH]n1 9981022 DMMFRUSPPMWNTI-UHFFFAOYSA-N 470.551 3.137 0 40 JGAB COc1cccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)c1 10232743 XBMDDGYMJKHRQU-QGZVFWFLSA-N 452.272 3.302 0 40 JGAB CCOc1ccc(NC(=O)NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1OCC 10665967 YARYDQHJWZEKNN-XMMPIXPASA-N 499.545 3.304 0 40 JGAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)NC1CCCC1 12521486 JPNGQWGTROEBSE-UHFFFAOYSA-N 477.558 3.110 0 40 JGAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12602403 WTCGDUNIPNLVOF-HXWOXPGZSA-N 470.591 3.176 0 40 JGAB COc1ccc([C@@H](CNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)N2CCOCC2)cc1 12682035 IAKYBCGLBIASRJ-HXUWFJFHSA-N 462.472 3.253 0 40 JGAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12761652 DJSOHJNOBZFJKZ-HNNXBMFYSA-N 488.915 3.443 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12881685 UWMYAXAZQKZYFI-YOEHRIQHSA-N 492.867 3.104 0 40 JGAB CCCCn1c(N)c(N(C(=O)COc2ccc(C)cc2Br)C2CCCC2)c(=O)[nH]c1=O 12947797 NECKXDIKWQNSCZ-UHFFFAOYSA-N 493.402 3.344 0 40 JGAB C[C@@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)ccc2N1S(C)(=O)=O 12986985 IEPNRNLCQZXKLZ-CYBMUJFWSA-N 469.485 3.127 0 40 JGAB Cc1cccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 16349380 QKNBSJLJUONXFT-UHFFFAOYSA-N 469.028 3.333 0 40 JGAB Cc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)o1 16740753 UQUFAFDHFHMPLT-OPHKIBNDSA-N 471.538 3.226 0 40 JGAB COc1cc(CN(C(=O)c2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16806358 AYBVJMGSSWTZLM-KRWDZBQOSA-N 453.944 3.195 0 40 JGAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)N[C@H]2CCOc3ccccc32)cc1OC 19352439 RAXPNGHCHRVLSV-KRWDZBQOSA-N 470.522 3.485 0 40 JGAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1 20358254 KNVRKBYTXMNTKS-UHFFFAOYSA-N 466.007 3.216 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CSc1ccc(OC)c(OC)c1 20456121 GLUCKWIKBULTGM-UHFFFAOYSA-N 454.570 3.130 0 40 JGAB O=C(CSc1nnc(-c2ccco2)o1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 21760781 FFSMAYNVUURUBG-UHFFFAOYSA-N 474.564 3.186 0 40 JGAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22269727 SIEPLLPCIMYGRQ-HXUWFJFHSA-N 469.003 3.171 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1ccc(F)cc1 22785267 BVSPLUXPVLJOSP-VWLOTQADSA-N 484.572 3.488 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1F 23125903 ZIFOZVIANOGBCY-IAGOWNOFSA-N 485.273 3.440 0 40 JGAB COc1cc(CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)ccc1OC(F)F 23845993 XSSHJJNFOZIYHE-HSZRJFAPSA-N 461.465 3.031 0 40 JGAB CCN(Cc1ccc(OC)c(F)c1)Cc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 24071929 VJWAERXVHFFIOF-UHFFFAOYSA-N 490.601 3.247 0 40 JGAB O=C(COC(=O)c1ccccc1SCC(=O)NC1CC1)Nc1ccc(OC(F)F)cc1 25778525 ZCNGDPSBNYFCPT-UHFFFAOYSA-N 450.463 3.454 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1OC 28206521 YBCFCSVTLGTKFK-UHFFFAOYSA-N 466.559 3.428 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 31082005 RCRFLNVHDZCQJB-UHFFFAOYSA-N 469.538 3.496 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1c2ccccc2C[C@H]1C 32896013 QEKFDHVYIXPTHG-IAGOWNOFSA-N 468.531 3.281 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C 33749752 YWYVBLZXICVDGF-UHFFFAOYSA-N 453.568 3.318 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)o1 34868894 XISGPYODFQGQFN-YVLHZVERSA-N 450.403 3.426 0 40 JGAB COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1 36275296 HSCLJTVDUOOMTL-UHFFFAOYSA-N 472.592 3.007 0 40 JGAB CS(=O)(=O)CCCNc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 40158219 QPYQKXVGVGTODC-UHFFFAOYSA-N 452.627 3.099 0 40 JGAB COCc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40392205 VAXVOHLQAOHMQY-FQEVSTJZSA-N 473.464 3.260 0 40 JGAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccc(F)cc5)CC4)nc3s2)cc1 41077523 TYZZEPAGJKUYES-UHFFFAOYSA-N 463.538 3.224 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c1 57327906 LYWSBOMPQJKADE-UHFFFAOYSA-N 471.579 3.471 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1 57503326 AFODPRLWYFXRCH-GJZGRUSLSA-N 466.929 3.371 0 40 JGAB COC(=O)[C@@](C)(NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1cc(F)ccc1F 62620586 UTBMUVHTJSKSPK-ZHSJKAEUSA-N 492.544 3.182 0 40 JGAB CCN(C(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21)c1ccccc1 71772584 XIHCTHAHHJTKJJ-GOSISDBHSA-N 468.579 3.013 0 40 JGAB COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNC(=O)NCc4ccccc4)O3)no2)cc1 77263271 YJCAFALJGUHJEV-WPFOTENUSA-N 451.523 3.301 0 40 JGAB biogenic,in-vitro Cc1ccc(N2C(=O)CN(CCc3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 96355811 QDXLGORAOGOFNY-VQTJNVASSA-N 453.391 3.359 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(OC)OC)cc1 100568202 IZYLMQIPCWFECI-BHWMQLMCSA-N 467.132 3.462 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 103118027 FVNNKBFCBJZFDR-ZRBLBEILSA-N 492.478 3.168 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2c(OC)cccc2OC)C1 222607373 QKHOLPBPPLBOJE-MRXNPFEDSA-N 497.013 3.473 0 40 JGAB COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223224743 VBNSERSPWMWAON-OAQYLSRUSA-N 474.579 3.206 0 40 JGAB O=C(COc1cccc(C(F)(F)F)c1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224351693 WOEJFZDDULWFRG-UHFFFAOYSA-N 472.485 3.064 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224385527 JBTNALBECWAWON-QGZVFWFLSA-N 466.987 3.477 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225516526 JBRLTCDACHQPCW-RUZDIDTESA-N 493.629 3.002 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 225592205 KICTWHIXFSZSQG-MRXNPFEDSA-N 461.584 3.045 0 40 JGAB NC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225839250 DFXPFWVDBJQQIX-UHFFFAOYSA-N 462.247 3.011 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC(C)(C)C)c3ccccn3)[C@@H]4C2=O)c(C)c1 230011435 RQHOGDPJEYEWKI-KPPZHTEDSA-N 489.572 3.184 0 40 JGAB CCc1nc2ccccc2n1CCC(=O)N(C)C[C@]1(O)CCN(c2cc(C)nc3ccncc23)C1 257236982 HERKEUVQAFAVLR-HHHXNRCGSA-N 472.593 3.340 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260744145 NTSHCPFCZQDWIW-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2)C1 408640779 JSDQCFIGLPNBML-NNGJUIOHSA-N 468.509 3.203 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)c(OC)c1 408650961 AJKAPIXHOOOOJU-CYBMUJFWSA-N 477.311 3.001 0 40 JGAB CSCC[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408680296 HMPHFUHVSYTGHG-HRUROJAGSA-N 490.625 3.296 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408974489 AMXXKUUFGDWETG-PZHBDVNGSA-N 466.534 3.336 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)C1=O 409215961 CMWSYJOUVSNHMC-GZTJUZNOSA-N 451.497 3.017 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1 409337309 XRMAERWGBLQVPP-UHFFFAOYSA-N 468.531 3.326 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(C)nc3)CCO2)C1=O 643556518 LGSYKIOSBNWBTA-SANMLTNESA-N 451.567 3.255 0 40 JGAB Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(NC(=O)COc2ccccc2)cc1 624660 YIHXQMLXLUOXAE-UHFFFAOYSA-N 451.552 3.214 0 40 JGAB O=C(NC1CCCC1)C1CCN(C(=O)[C@@H](C(=O)c2ccc(Cl)cc2)n2ccccc2=O)CC1 819463 OJSFITRBUKFQPQ-JOCHJYFZSA-N 469.969 3.223 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCCC[C@H]3C)o2)c1 2619276 WBTMSOUNCWJBIY-OAHLLOKOSA-N 452.602 3.260 0 40 JGAB COc1ccc2cc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2c1 3265536 SILHQGSMUGTFRY-UHFFFAOYSA-N 497.569 3.228 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCN)C2=O)ccc1OS(=O)(=O)c1cc(C)ccc1C 3299708 XTFLFSBYKYFWNZ-LDADJPATSA-N 462.549 3.075 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1 3338429 YNJPARWWMFAQJH-UHFFFAOYSA-N 466.490 3.428 0 40 JGAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3374828 SIULDTMMHPRGDX-UHFFFAOYSA-N 473.942 3.080 0 40 JGAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)C1=O 3402982 DVLYLMAXWMLFIC-IBVKSMDESA-N 465.550 3.259 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccccc1 3411493 CDGFFKDQPJFLJX-UHFFFAOYSA-N 471.608 3.150 0 40 JGAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)nc1C 4355083 KFOPCWIEXWDMIY-UHFFFAOYSA-N 491.595 3.273 0 40 JGAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1 6147758 HOJSVMQJJNCSJG-UHFFFAOYSA-N 453.549 3.495 0 40 JGAB CC[C@@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6631827 WCHGDNNUDXLREO-FQEVSTJZSA-N 456.522 3.042 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nnc(C)s1 6878494 CGIVWTFGCKLCLI-UHFFFAOYSA-N 465.992 3.332 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)cc1OC 8735917 VZGRLXJSRQNSFP-MRXNPFEDSA-N 464.507 3.390 0 40 JGAB Cc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1 8897950 FHBVQMKXTJYWSC-FQEVSTJZSA-N 488.610 3.246 0 40 JGAB Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)n1C[C@H]1CCCO1 9144727 RZFDZGRHGJIQAA-GOSISDBHSA-N 452.507 3.086 0 40 JGAB CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 9243571 PLGLXWDCYACZCK-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 9461342 PTMCCWDTJHDGKZ-UHFFFAOYSA-N 468.462 3.080 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(Cc3ccccc3OC)C2=O)sc(C)c1CC 9465745 CYQMFFYNVVIGLV-DEOSSOPVSA-N 487.578 3.296 0 40 JGAB CCCCn1c(CCC(=O)Nc2cc(C)c(C(=O)OCC)s2)nc2c1c(=O)[nH]c(=O)n2CCC 9493850 ASNOLYDZNHGIGV-UHFFFAOYSA-N 489.598 3.214 0 40 JGAB COCCn1c(-c2ccco2)cs/c1=N\c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9539600 ZBOQLJLVZNWPKN-XDOYNYLZSA-N 483.999 3.363 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 9671821 ULZLWJHSTWFNFK-NRFANRHFSA-N 460.534 3.062 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nncn2-c2ccccc2)c1 9716151 VIRIMNDUADDHSO-UHFFFAOYSA-N 459.597 3.337 0 40 JGAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 9720563 DOHIASTWYLNAHG-INIZCTEOSA-N 457.379 3.480 0 40 JGAB O=C(COc1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9883279 MMBYLMSKRAURPG-UHFFFAOYSA-N 452.532 3.392 0 40 JGAB COc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccc(Br)cc3)nn2)cc1 10324480 RTJLJNUALJOLLQ-UHFFFAOYSA-N 464.341 3.272 0 40 JGAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1 10385431 BUNZMPHNMWWPBT-RTBURBONSA-N 471.602 3.108 0 40 JGAB CCOc1ccc(C(=O)N[C@@H](C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C(C)C)cc1 11525835 GZIJWYYTZPFTST-RUZDIDTESA-N 480.609 3.059 0 40 JGAB CCOc1ccc(-n2ccn3c(C[C@@H](C)CC(=O)NCc4ccc(C)cc4)nnc3c2=O)cc1 12415497 QRABTDBLDQTMQK-LJQANCHMSA-N 459.550 3.472 0 40 JGAB COc1cc(C)c(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 12589317 QLTQLFIVJBMRPK-UHFFFAOYSA-N 483.590 3.110 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccco3)CC2)cc1 12759507 SKUBKAXNXJIFSI-UHFFFAOYSA-N 495.601 3.018 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 13074475 PTTOTRUALKVVEE-FQEVSTJZSA-N 462.955 3.164 0 40 JGAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13085291 WKIDQUCSYFXSMN-NRFANRHFSA-N 472.973 3.209 0 40 JGAB O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)ccc1F 13262052 SXYGYBWEXNJDLK-UHFFFAOYSA-N 458.423 3.306 0 40 JGAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13417222 BPLKUGPVOBICJJ-HNNXBMFYSA-N 464.334 3.422 0 40 JGAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1C 13502958 JKAMLHFZSBQRTL-JOCHJYFZSA-N 483.590 3.303 0 40 JGAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)o1 13506641 IAEAGSHJSBGBMI-JOCHJYFZSA-N 453.495 3.333 0 40 JGAB CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565562 QIHBBYJOHNKYNZ-AREMUKBSSA-N 493.629 3.165 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc2)cc1OC 13579052 CLHANJRCNXPYIR-RTBURBONSA-N 482.489 3.105 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccncc1 13607495 DBKVFMSLJLIWCO-CTHITKAISA-N 466.607 3.277 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)cc2)C1=O 13722487 FEMZXNGUVQNQAG-UHFFFAOYSA-N 462.471 3.209 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 13768595 YYSQXSAOQGTZRQ-ZFWWWQNUSA-N 497.038 3.461 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)C1 14201940 KZZZNYHRFSLAIO-OALUTQOASA-N 468.623 3.263 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1 16020587 IETMKNDTYRNTIN-QUIZSENMSA-N 480.499 3.475 0 40 JGAB Cc1cc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)ccc1Br 16031261 FKWVBLKJTDBXFC-JKSUJKDBSA-N 473.371 3.077 0 40 JGAB Cc1ccc2c(c1)[C@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16032951 OGHHVYUYOFZOLH-GBXYDCMPSA-N 465.553 3.201 0 40 JGAB biogenic O=C(NCc1ccc(Cn2cccn2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 16302280 IDZVSCUMJPRYTE-UHFFFAOYSA-N 458.971 3.299 0 40 JGAB CCC(CC)C(=O)N1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16839032 FOGZEZROFRVSGM-UHFFFAOYSA-N 463.582 3.440 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 17169653 MQKVKRMJBKCUCN-UHFFFAOYSA-N 478.998 3.333 0 40 JGAB O=C1C[C@H](NCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Cl)cc1 18190045 ZZKBZEKMCOFYAP-NRFANRHFSA-N 461.393 3.427 0 40 JGAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19169971 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C[C@@H](NC(=O)CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)c1ccco1 22804977 JGYGEMXCNBSGLH-OAHLLOKOSA-N 483.619 3.301 0 40 JGAB C[C@H](NS(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1)c1ccccc1 23957179 YJMWKBHNYUXIHR-NRFANRHFSA-N 493.629 3.488 0 40 JGAB O=C(NNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1 24358668 OWKFYDDKLWNMCL-DEOSSOPVSA-N 479.602 3.457 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 33103594 PHBLGVXWGWUVIS-UHFFFAOYSA-N 471.623 3.453 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1Cc1ccc(F)cc1 33504835 FZSYTJPUSLESRE-MZTKBTAGSA-N 451.441 3.288 0 40 JGAB COc1c(C(=O)NCC(C)C)cn(C)c1-c1nc2cc(NC(=O)[C@H]3CCCO3)ccc2n1C 36369906 MMOKEVINIKPICM-LJQANCHMSA-N 453.543 3.091 0 40 JGAB biogenic CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc1 36416326 VRAPBEJQKFWRLD-QGZVFWFLSA-N 474.608 3.142 0 40 JGAB O=C(Cn1nc(C(F)F)c2c1CCC2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 36614182 FHVGUSNIYVASSP-UHFFFAOYSA-N 453.496 3.205 0 40 JGAB COc1cc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)cc(OC)c1OC 40313180 MFFKMMPLNFDTLC-DEOSSOPVSA-N 453.495 3.038 0 40 JGAB biogenic COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)c1 40478126 BGLMJBRKLWQSJJ-UHFFFAOYSA-N 492.845 3.356 0 40 JGAB O=C1COc2ccc(C(=O)C3CCN(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)cc2N1 62613510 ATOUDVHHELQHPW-UHFFFAOYSA-N 484.452 3.200 0 40 JGAB O=C(COc1ccc(F)cc1)N[C@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 101982019 SQHYWYFBTZVUBR-ARGWCVDVSA-N 488.774 3.298 0 40 JGAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OCC(=O)O 104052623 MKILTGXMNGUHHF-SXGWCWSVSA-N 475.320 3.082 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 222630559 JVKRLXWDJYHHRV-QHCPKHFHSA-N 491.629 3.486 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222645968 GENWOCYKITYPCF-IBGZPJMESA-N 473.639 3.347 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)ccc1OC 222914935 CSMYOULRXJSLMZ-UHFFFAOYSA-N 462.959 3.037 0 40 JGAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223286068 WZSKOPIOTUWHHP-NHCUHLMSSA-N 480.546 3.272 0 40 JGAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223337495 UNFSOGMUUXTTAL-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223812421 PTMCKVRMHMVEFD-QFIPXVFZSA-N 495.592 3.455 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224651351 AXCVJISPMFFCAV-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225201623 HBYWHSRIMKMVIZ-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225675516 ROCKFODRLKWMHT-CQSZACIVSA-N 473.580 3.428 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260738331 AHTUSNKBXSMMSZ-HXUWFJFHSA-N 473.639 3.136 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3)Oc3cc(C)ccc32)cc1 260848624 OCHSIKOXDFKCRQ-RUZDIDTESA-N 496.585 3.464 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260913931 GADPROYERPZOHH-GOSISDBHSA-N 477.602 3.232 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)c1 408594382 QEEODTAIHINASI-AWEZNQCLSA-N 498.985 3.414 0 40 JGAB C[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccccc1)S(C)(=O)=O 408607579 MWACMNQFOOJGCG-MRXNPFEDSA-N 455.502 3.209 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c(OC)c1 408660281 NJBKBCXZGFHSQF-HXJYVALZSA-N 478.501 3.035 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c(OC)c1 408661079 OCVBAEPFLOOCIA-ZDUSSCGKSA-N 466.412 3.257 0 40 JGAB COc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)cc1 643573519 WZGQNKKTTICRLA-UHFFFAOYSA-N 460.530 3.355 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC 1459640 ZDZCHTAFSNZDMR-UHFFFAOYSA-N 483.517 3.434 0 40 JGAB O=C1C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)=C(n2cnc3ccccc32)C(=O)c2ccccc21 6147259 FSAINSJUQREKEK-UHFFFAOYSA-N 474.454 3.171 0 40 JGAB CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)CC1 6148941 HQOMDMGUGZWMPR-DEOSSOPVSA-N 490.539 3.295 0 40 JGAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCOC)c1ccccc1 6546437 NJHJFQHNVXFIHX-UHFFFAOYSA-N 469.567 3.065 0 40 JGAB CCN(CCNC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O)c1cccc(C)c1 8707219 JVNFYHRVRGEOPD-HSZRJFAPSA-N 487.398 3.167 0 40 JGAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8746700 CHKRLGSKFKRDBL-UHFFFAOYSA-N 470.459 3.175 0 40 JGAB CC(C)c1ccc(-n2nnnc2SCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 8966360 WVLPAJYKQSYELT-UHFFFAOYSA-N 459.597 3.099 0 40 JGAB O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9127469 AGMPWEDHIXOFQZ-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB COc1cc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc(OC)c1OC 9191094 HANJVOIHESZELO-IBGZPJMESA-N 495.576 3.251 0 40 JGAB CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9223427 RFDHWJUDAORMAT-INIZCTEOSA-N 464.971 3.427 0 40 JGAB COc1cc2c(=O)n(-c3ccccc3)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC 9287127 LGNJUOFYQMKPGI-UHFFFAOYSA-N 459.502 3.425 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cccc(OC(F)F)c2)NC(=O)N[C@H]1c1cccs1 9459940 XUPITPXUWHMWCZ-INIZCTEOSA-N 452.435 3.378 0 40 JGAB CN(Cc1ccc(Br)s1)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9460270 CUNODQIACBYRCX-AWEZNQCLSA-N 473.414 3.240 0 40 JGAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 9463305 SCSLDGJDQFVDMJ-UHFFFAOYSA-N 461.518 3.458 0 40 JGAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC[C@@H]2C)cc1 9468938 FIUCKIXTIIJGKP-SBUREZEXSA-N 477.565 3.202 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 9633053 KKOGXOASLFFFIB-YCRREMRBSA-N 486.468 3.267 0 40 JGAB C[C@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9730849 NABSXHBIJXMSGI-INIZCTEOSA-N 471.608 3.168 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CC)c(=O)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 9743020 RNKFFSGNFGBGGD-MUUNZHRXSA-N 485.540 3.135 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(C(C)=O)c3)nc1=O)CCC2 9746278 XEMFICZFBGMJDA-UHFFFAOYSA-N 456.612 3.397 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2cccc(C)c2C)c(C)c1 9806420 ZIKWXNUUYHUHIX-FQEVSTJZSA-N 457.596 3.137 0 40 JGAB Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 9860679 SAMLBJKVLZFXED-DHIUTWEWSA-N 498.674 3.070 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)s1 9978395 USCHKFUQLPIJOY-UHFFFAOYSA-N 450.973 3.247 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 11642626 HVXFPZJEWMUJOO-UHFFFAOYSA-N 496.515 3.116 0 40 JGAB Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(CCCO)C(=O)[C@@H]2COc3ccccc3O2)o1 12472313 CVUAMUXCJXFQSX-ZEQRLZLVSA-N 482.508 3.136 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 12479902 NHXZHXOHKRTBOP-IBGZPJMESA-N 469.567 3.276 0 40 JGAB O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1c(F)cc(F)cc1Br 12552176 GFSRFNCEWMSLDW-GFCCVEGCSA-N 475.311 3.437 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc3c(c2)CCC3)NC(=O)N[C@@H]1c1ccc(C)o1 12741060 ALTWODKAEJMJLI-XMMPIXPASA-N 480.517 3.454 0 40 JGAB CN(C(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12749358 AUBBZSCYJOMVEO-SPLOXXLWSA-N 498.026 3.214 0 40 JGAB COc1ccccc1[C@H](CNC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)N(C)C 12767466 AURXFFLWMUYGNH-FPOVZHCZSA-N 468.019 3.071 0 40 JGAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)NC(=O)c3ccc[nH]3)[C@@H]2c2cccs2)cc1 12817730 FUMXITAEEGETMI-VGOFRKELSA-N 465.531 3.369 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N3C[C@@H](C)O[C@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 12877027 WTMHRKQOXGBBNU-ZOCZFRKYSA-N 482.577 3.477 0 40 JGAB biogenic CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)C(C)C 12890239 LSCLRBHBXHQEAW-NNWRFLSQSA-N 480.565 3.016 0 40 JGAB biogenic C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 12983831 DOGYETRIJMMIHQ-MRXNPFEDSA-N 459.568 3.397 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3ccc(N4CCCC4=O)cc3)CC2=O)cc1Cl 12994210 WJCPHWQKYGUBSX-CQSZACIVSA-N 457.914 3.476 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(OCc3ccccc3)cc1)C2=O 13149799 IILNMZOKAQJBSZ-DWXRJYCRSA-N 479.533 3.248 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCN(C=O)CC2)cc1 13671183 SGLAHUHSBHZLRI-UHFFFAOYSA-N 477.586 3.305 0 40 JGAB CC[C@@H](C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714374 MXIFOPHSWWEJIP-SFHVURJKSA-N 454.976 3.261 0 40 JGAB CCCNC(=O)[C@@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1 14068682 AYMCCJNGXWSAHA-DEOSSOPVSA-N 455.518 3.414 0 40 JGAB COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc(OC)c1OCC(N)=O 14245209 RZHPQXHXTQGEQN-CQSZACIVSA-N 455.536 3.197 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)NC(C)C 14800925 XXFJUASLPQPZEA-UHFFFAOYSA-N 471.535 3.157 0 40 JGAB CCOc1ccc(CN(CC)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC 14898120 GBMYZHKEAJDSNF-UHFFFAOYSA-N 463.600 3.113 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)CC1 16967957 CVZWEJTZCOOVSP-FQEVSTJZSA-N 473.599 3.472 0 40 JGAB C[C@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22362024 GDQWIUQAFKRDBZ-LBPRGKRZSA-N 479.407 3.040 0 40 JGAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 22517459 WDXMOAMWDYMZDT-UHFFFAOYSA-N 460.015 3.013 0 40 JGAB O=c1[nH]c(CN2CCN([C@H](O)COCc3ccc(Cl)cc3)CC2)nc2sc3c(c12)CCCC3 22787747 KHRZCSKKTLHKHA-OAQYLSRUSA-N 489.041 3.170 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(Br)cc2)c2sc3nc(C)nn3c2O)CC1 23157051 DWWRGAZDGQDBJR-OAHLLOKOSA-N 480.388 3.431 0 40 JGAB CC(=O)N(c1cccc(C)c1)c1nc(CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cs1 23968561 ALBKIHJRNVIZAA-UHFFFAOYSA-N 489.623 3.247 0 40 JGAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12 24778127 IGHFKZSBTVLDJA-UHFFFAOYSA-N 466.505 3.136 0 40 JGAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc2ccccc12 25462690 UPJKPXWGNQPTJK-QFIPXVFZSA-N 483.977 3.132 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N[C@@H]1CCOc2ccccc21 27261730 VZIQHCHPNMIDAD-OXJNMPFZSA-N 451.548 3.308 0 40 JGAB CN(CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)S(=O)(=O)c1ccc2c(c1)OCCCO2 29413610 RHRLWHXZBMMOEE-UHFFFAOYSA-N 474.535 3.149 0 40 JGAB Cc1nc2ccccc2nc1COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 32876714 WHYAJCANEXALMY-HOTGVXAUSA-N 455.536 3.093 0 40 JGAB NC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)c2ccccc21 34863607 GFZLQCIGCVWITO-LZYBPNLTSA-N 467.279 3.396 0 40 JGAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3ccccc3)CC1)cn2CCC(=O)O 36352831 FZTOMNZVHPFFPU-XMMPIXPASA-N 451.523 3.068 0 40 JGAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 38756050 XHMLSHKCWIGAAT-AWEZNQCLSA-N 455.374 3.410 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(CCNC(=O)c3ccsc3)CC2)c(Cl)cc1Cl 42383146 JSMFTZCKCVRSNE-UHFFFAOYSA-N 462.424 3.100 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](C)C(=O)NC3CCCC3)cc2)cc1 57993560 BGGNJESRHVLGHJ-MRXNPFEDSA-N 459.568 3.063 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1ccc(OC)cc1 66089768 JDWZFRXVTSMWGC-INIZCTEOSA-N 498.513 3.029 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3cccc4ncccc34)CC2)cc1 101466486 KSIZQIHWLHPFHV-BGYRXZFFSA-N 494.617 3.383 0 40 JGAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 102434254 WJZQXUOEMHBKKA-HUUCEWRRSA-N 454.354 3.346 0 40 JGAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 102457177 QYACFSCXPQPMSZ-SLFFLAALSA-N 461.628 3.463 0 40 JGAB COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1O 102765580 JDDXPORSFCQZGP-WMTXJRDZSA-N 460.486 3.456 0 40 JGAB COc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1NS(=O)(=O)c1ccc(F)cc1 103047879 BFXNHDJHKIBJJS-UHFFFAOYSA-N 482.493 3.053 0 40 JGAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1nccs1 107588338 KYPFMLXIZHEIMN-BQYQJAHWSA-N 462.988 3.468 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc2c(c1)OCCO2 222697841 USEIPQNRIUQYPK-IBGZPJMESA-N 472.607 3.310 0 40 JGAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223167188 YQNAZHNEGHTNAJ-ZEQRLZLVSA-N 492.601 3.433 0 40 JGAB 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40 JGAB O=C(CN1CCN(C(=O)c2ccccc2OC[C@H]2CCCO2)CC1)Nc1ccccc1Cl 23693165 SXQLYSYAYIZCNT-GOSISDBHSA-N 457.958 3.294 0 40 JGAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 23879910 DEOGGSOFCHEIKY-OAHLLOKOSA-N 498.678 3.431 0 40 JGAB Cc1sc2ncnc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1C 25425377 ICJFTGLFBKFGIW-UHFFFAOYSA-N 456.593 3.473 0 40 JGAB COc1ccc(-c2nonc2NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1OC 27663044 JSUJSCKYBYNLFF-UHFFFAOYSA-N 450.407 3.432 0 40 JGAB CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1 29252340 KECHIWLKIDOGPG-SANMLTNESA-N 473.573 3.344 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(Cn3cnc4ccccc43)cc2)s1 32874048 ATWCYUJFGPIARB-UHFFFAOYSA-N 497.598 3.278 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccccc1 33603364 JHTSNGKJDHEGAD-VUHHOQONSA-N 477.586 3.382 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4cccc(F)c4)cc3)C2=O)o1 33746566 ZOCUKCMIMKWBNM-JAIQZWGSSA-N 493.447 3.316 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 34863321 NVRVTOIUIZFYAZ-UHFFFAOYSA-N 472.972 3.322 0 40 JGAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1Cc1ccccc1 35354886 KXDNFGIZPBQLRO-AREMUKBSSA-N 471.557 3.200 0 40 JGAB Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc2)cc1 36387193 JAPKGJSCHFLMFI-RUZDIDTESA-N 463.603 3.451 0 40 JGAB Cc1nn(Cn2ccc(C(=O)NCCCn3nc4c(c3C(F)(F)F)CCC4)n2)c(C)c1Cl 36614320 KSMSCSDKEGMLNW-UHFFFAOYSA-N 469.899 3.380 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 37200167 SGTYSVPLVNPRLV-AFMDSPMNSA-N 491.617 3.450 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)cc1OC 38487209 PTTOLTWTYCZQEZ-UHFFFAOYSA-N 472.505 3.083 0 40 JGAB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1 39980508 NYDCAMRIOOHZMO-UHFFFAOYSA-N 466.515 3.142 0 40 JGAB CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O 40406945 OGYMUMAKGYYNHV-IJMHZYIBSA-N 489.609 3.191 0 40 JGAB biogenic,in-vitro Cc1ccccc1OCC(=O)N[C@@H](N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl 43740543 ZIKQGYNALNCREM-XFQAVAEZSA-N 484.811 3.467 0 40 JGAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2CCCc1ccccc1 56952838 VTEDHFVOGBBXOS-UHFFFAOYSA-N 493.011 3.032 0 40 JGAB COc1ccccc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@](C)(OC)[C@]4(O)C[C@H]23)CC1 61996985 GMYLBVYWOJNCTD-ZJYOAMEGSA-N 472.626 3.095 0 40 JGAB biogenic CCN(CC)C(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(O)n1 71765037 LZLNKWAFHUSNRC-UHFFFAOYSA-N 450.369 3.282 0 40 JGAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2N)cc1 71771684 NOPDJTHIFDNPJZ-UHFFFAOYSA-N 461.588 3.072 0 40 JGAB Cc1cc(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 96908286 VHBGMWZAVVDQMM-IBGZPJMESA-N 486.663 3.075 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(Cl)c5)CC4)c3CO2)cc1 97943622 BOZIILRSPAVEAD-OAQYLSRUSA-N 465.941 3.110 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1 100735927 IZYLMQIPCWFECI-BNBDDXAPSA-N 467.132 3.462 0 40 JGAB COc1cccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H]3C=C(C)c4ccccc4N23)c1 101472336 NINRGKXLZNAIJJ-IOTHUQQFSA-N 472.541 3.332 0 40 JGAB C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C[C@@H](C)O1 215685051 YOFYHFXUKDTXBY-JTNHKYCSSA-N 490.388 3.050 0 40 JGAB Cc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995331 XDDBRCAZMIFUEU-HSZRJFAPSA-N 452.532 3.147 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 224090354 BXEDUSAFMJJLRK-HSZRJFAPSA-N 458.624 3.473 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224365902 IMMJRNJUSGFJGV-OAQYLSRUSA-N 477.602 3.152 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224528674 RIZXIAFWAGHNOM-QHCPKHFHSA-N 473.639 3.341 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224528806 QSYMTIWQMVQJGI-QHCPKHFHSA-N 489.638 3.022 0 40 JGAB CC[C@H](NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 224696494 RICKUHPRFUJYCW-FQEVSTJZSA-N 466.625 3.212 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224823135 WICNNOVVUNMZRS-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1N1C(=O)CCC1=O 225174595 UXEHIXNOQBPMQI-UHFFFAOYSA-N 451.504 3.135 0 40 JGAB Cc1ccc(CN(CC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)cc1 225186420 GCFWWLVUHVTGSM-UHFFFAOYSA-N 462.959 3.119 0 40 JGAB Cc1ccccc1-c1noc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)n1 225693421 XLEIGDMULOSRHK-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225707762 BJONWHOYHMJBLJ-QFIPXVFZSA-N 473.639 3.401 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cccc4[nH]ccc34)CCO2)CC1 257328923 XHQCQAZXKIJMBN-MHZLTWQESA-N 480.584 3.121 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260984853 BQRSJQKRLHGORK-SJORKVTESA-N 481.565 3.063 0 40 JGAB CCc1ccc(N2C(=O)/C(=C/c3cc4c(cc3OC)OCO4)N(CC(=O)OC)C2=S)cc1 409057060 IJSMDBKHHCHMEA-MFOYZWKCSA-N 454.504 3.134 0 40 JGAB COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731089 JWQCGOVBFPNHCF-HXUWFJFHSA-N 493.512 3.336 0 40 JGAB biogenic CCn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CCCN(C(C)=O)c3ccccc3C2)n1 643555110 TZTODIJIIZDRLF-UHFFFAOYSA-N 481.988 3.252 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)CC4=CCCCC4)CC3)O2)cc1 2055715742 FSBDKIYWEVJGKD-HSZRJFAPSA-N 478.593 3.315 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 883303 RKWQVHZJTIESIE-UHFFFAOYSA-N 450.608 3.045 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCCC[C@@H]3C)o2)cc1 922241 DPLQQFFJVIVICC-HNNXBMFYSA-N 452.602 3.260 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C1CCCC1)OCCO3 1373857 GNAKOBGWPQRLEG-UHFFFAOYSA-N 472.549 3.279 0 40 JGAB O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)Nc1ccc2c(c1)OCCO2 2457641 JVFBLXTUMNWGQW-UHFFFAOYSA-N 453.455 3.162 0 40 JGAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(Cc3cccc4ccccc34)n2N)c1 2619483 RMHOOUXYUQZRJZ-UHFFFAOYSA-N 453.593 3.279 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)c1 3325635 KHMOCGCSSKDKIO-NRFANRHFSA-N 454.504 3.140 0 40 JGAB CC(C)CNC(=O)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 3335782 BFHDKDZCYOGBJW-LJQANCHMSA-N 467.551 3.354 0 40 JGAB O=S(=O)(c1ccccc1F)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 3427413 GBMYWZONXAMIRH-UHFFFAOYSA-N 486.896 3.193 0 40 JGAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 8630406 MHJQUYYPXQAYNP-UHFFFAOYSA-N 473.938 3.168 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1)CC2 8792531 YMCBEGJYXANYNT-QHCPKHFHSA-N 474.561 3.094 0 40 JGAB biogenic CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1 8831656 BLAMFPZAJJXQDP-UHFFFAOYSA-N 461.385 3.244 0 40 JGAB COc1ccc(-c2c(-c3ccc(OCCN4CCC(C(N)=O)CC4)cc3O)n[nH]c2C)cc1 9060134 ZSWVAHPRAIOQLE-UHFFFAOYSA-N 450.539 3.342 0 40 JGAB CCOc1ccc2nc(SCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)[nH]c2c1 9219760 FMDUMNJZVJEXES-MRXNPFEDSA-N 451.614 3.402 0 40 JGAB CN(CC(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 9315562 RUWRAMFEWLTVNQ-UHFFFAOYSA-N 480.848 3.041 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 9365883 IUKJTBIUWHAHIO-INIZCTEOSA-N 467.551 3.011 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 9509746 GPNCGEXWGWKBJG-UHFFFAOYSA-N 487.603 3.404 0 40 JGAB Cc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 9591592 MCAJTKUGKJQAHB-RBUKOAKNSA-N 464.012 3.301 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(SCC)s2)sc(C(=O)NC)c1C 9634224 JNSPAAYZSSESNH-UHFFFAOYSA-N 460.628 3.287 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1OC 9740444 YBVXRPLELVRGAD-OAQYLSRUSA-N 465.549 3.099 0 40 JGAB COc1ccc(-n2c(S[C@H](C)C(=O)NC(=O)NC3CC3)nnc2[C@H](C)N2CCCCC2)cc1 10398871 HETOMKHRLBXQOD-JKSUJKDBSA-N 472.615 3.292 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)Cn3c(S)nnc3-c3ccc(C)cc3)CC2)c(F)c1 11008642 XMCGPBIQZJQHEI-UHFFFAOYSA-N 453.543 3.233 0 40 JGAB CCCNC(=O)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1F 11022468 PLRYJBLZPZBKRF-OAHLLOKOSA-N 471.558 3.205 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(N3CCC(C)CC3)n2C[C@@H]2CCCO2)cc1 11747039 GXEBIAUAJIACAN-NRFANRHFSA-N 473.643 3.153 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12413483 YPEKKJBTUISCMC-LJQANCHMSA-N 450.944 3.237 0 40 JGAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@@H](C)C(=O)NCCC(C)C)cc1OC 12479302 PVJHQEAMMYNVRZ-IBGZPJMESA-N 494.596 3.250 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3cccnc3)n1C1CC1)CC2 12599208 YCXWSRZLWDRATL-UHFFFAOYSA-N 451.552 3.369 0 40 JGAB Cc1cccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 12688518 DMAHWJDWRNOIRA-MRXNPFEDSA-N 456.486 3.314 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc(C)c(C)c2c1=O 12710844 UKATWCKUNPWFGW-UHFFFAOYSA-N 461.565 3.239 0 40 JGAB O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12728792 BAFLDVSZMVDRBM-NRFANRHFSA-N 481.599 3.413 0 40 JGAB CCOc1ccc(NC(=O)CCc2cccc(OC)c2OC)cc1S(=O)(=O)N1CCCC1 12803017 DOOSSARWPOETHX-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(Br)cc1 12812737 HUINSQYPPRERRJ-RDTXWAMCSA-N 467.385 3.397 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)c1 12853120 UFNWICQPQCMDPG-UHFFFAOYSA-N 461.515 3.004 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 13085578 VXVGQUVXISEEFQ-UHFFFAOYSA-N 478.578 3.436 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1S(=O)(=O)N1CCCC1 13163500 ICKGGFARGAAWDR-UHFFFAOYSA-N 494.643 3.092 0 40 JGAB Cc1cccc2cc(CN(CCCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500295 CRGFLNSIKNHSSP-XMMPIXPASA-N 495.672 3.500 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccccc1 13669423 KOZXIXROQZMDBR-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 13810216 RMYRHYFJBXCIKH-PRWBYUBPSA-N 484.961 3.166 0 40 JGAB CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3)CC2)c(C(=O)OCC)c1C 14195035 DLMUGENAIOBWQH-UHFFFAOYSA-N 459.568 3.171 0 40 JGAB COc1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1S(=O)(=O)N1CCCCC1 14221487 JOWZBLMWPHNAAH-UHFFFAOYSA-N 456.450 3.070 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2 14401910 RZJUVJJGDDSAPF-UHFFFAOYSA-N 485.027 3.317 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)on2)cc1OC 19894450 JLSCAZTUHMZDKA-UHFFFAOYSA-N 451.479 3.046 0 40 JGAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1 20046514 XHLSSFSNBWCZOD-QFIPXVFZSA-N 476.595 3.242 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150750 GKCOZSDBJLATDI-SGDZTBBFSA-N 498.535 3.285 0 40 JGAB Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 20533287 VPZJHWGFUYBXBG-UHFFFAOYSA-N 484.387 3.347 0 40 JGAB COc1cccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@H]2CCS(=O)(=O)C2)c1 20727469 PCPHJYKBBIZZAW-IBGZPJMESA-N 459.589 3.343 0 40 JGAB O=C(CNC(=O)c1ccc(Br)o1)NC[C@H](c1ccccc1Cl)N1CCCC1 22619380 STPKKDMPFKNUIE-OAHLLOKOSA-N 454.752 3.379 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCc1ccccc1CN1CCOCC1 23968338 ZYJKXWJGHTZSQR-UHFFFAOYSA-N 492.576 3.413 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)Nn2cnc3ccccc32)c1OC 27040408 FUFPCIJSPUDHFN-UHFFFAOYSA-N 470.482 3.377 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@@H](O)CO[C@H](C)c3ccc(Cl)cc3)CC2)cc1 32814806 ALVKLYOVVFEFMC-DENIHFKCSA-N 467.031 3.484 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(CCC(N)=O)c2ccccc2)cc1 32843470 NXXWTNBGDAHPMT-UHFFFAOYSA-N 467.547 3.043 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c1C 32857933 BDEKCXPGRQUKRH-UHFFFAOYSA-N 498.428 3.318 0 40 JGAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 32901042 MBGHAMZPUKXOQB-UHFFFAOYSA-N 475.954 3.254 0 40 JGAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(CC(=O)N5CCCCC5)CC4)cc3)o2)cc1 35393014 JIMLMEVKIBIISW-UHFFFAOYSA-N 473.577 3.482 0 40 JGAB O=C1C[C@H](c2cc(Br)ccc2OCC(=O)Nc2cccc(Cl)c2)N2N=CNC2=N1 38198414 WDHUUFXIXXYIAC-OAHLLOKOSA-N 476.718 3.296 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40396193 ATPWGYZUGTVOTK-UHFFFAOYSA-N 490.907 3.299 0 40 JGAB C[C@H](NC(=O)CN(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1Cl 48289874 ASNULUGNVXLEMT-HNNXBMFYSA-N 487.428 3.182 0 40 JGAB Cc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCCN2CCOCC2)C3)no1 49171893 OEOZMZPYJJDYSM-ZEQRLZLVSA-N 479.625 3.036 0 40 JGAB biogenic,in-vitro CCOc1ccc(-n2c(SCC(=O)N(C)c3ccc(F)cc3)nc3[nH]ncc3c2=O)cc1 51316483 RGDVYFIYPLADPY-UHFFFAOYSA-N 453.499 3.402 0 40 JGAB O=C(CN1CC=C(c2ccccc2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 57297089 MDWWGWYMPNNHNC-UHFFFAOYSA-N 466.541 3.303 0 40 JGAB Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 58168052 LTXBBBOLUDBKPF-UHFFFAOYSA-N 450.564 3.254 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 59383027 SHCWOHSGUXEMOE-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72399572 CLOVEIUMHBMREZ-JSAKOLFCSA-N 492.745 3.432 0 40 JGAB in-vitro COc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)NCc2cccc(OC)c2)Cn2ccnc23)cc1 96036642 XAECTOFOKXPTMH-XMMPIXPASA-N 476.577 3.107 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(C)n([C@H](C)C(=O)O)c4ccccc34)C2=O)o1 108925671 DDFWDOQBUXKJCH-OMJMQIJPSA-N 451.435 3.068 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222576579 WOAKJKMUMRVMCE-SFHVURJKSA-N 480.030 3.358 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 222981989 DDHVZIMWNYXENO-QFIPXVFZSA-N 452.532 3.276 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223012979 AEBHWQKLHOBWAQ-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3ccc(OC)cc3)S(C)(=O)=O)n2)cc1 224296684 PTUHTPYFQNMCPD-UHFFFAOYSA-N 488.566 3.007 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224332780 UCRZNXODEGELCE-HXUWFJFHSA-N 483.993 3.189 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225209228 ZTULSLQENZUNIR-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)s1 225325966 OFNCWTWHMPOYRU-UHFFFAOYSA-N 458.656 3.411 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 225406241 BDEWEUUSVOHGHQ-QZTJIDSGSA-N 458.555 3.423 0 40 JGAB COc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225551867 BWSSZXSQNYCZOV-GOSISDBHSA-N 450.988 3.498 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C 260740099 LIPRYNXUPGXAJN-HSZRJFAPSA-N 452.532 3.276 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)c(C)c1 408560378 OURKVMAMGITIEP-XMMPIXPASA-N 469.651 3.357 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408639406 GCKOFJQTFXUCDL-MAWNLIQYSA-N 456.498 3.265 0 40 JGAB COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OC 409024135 XEQHHNKTHGZSBR-NTUHNPAUSA-N 491.303 3.296 0 40 JGAB CCCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409390126 SKWADBDNUAHTCJ-UHFFFAOYSA-N 450.557 3.214 0 40 JGAB COc1cc([C@H](CC(=O)NCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O 524729381 QWVFENSNGZDVKV-INIZCTEOSA-N 463.490 3.125 0 40 JGAB biogenic COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCC[C@@H]3C)c2=O)c(OC)c1 575615991 MZKXYDRNOHIZDD-AWEZNQCLSA-N 471.579 3.249 0 40 JGAB O=P(C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)(N1CCOCC1)N1CCOCC1 3202710 SIHUYMIDYZGAAE-LSDHQDQOSA-N 459.527 3.265 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 3221787 NIUJJKQUXNBZGB-AKXFXYSNSA-N 470.591 3.467 0 40 JGAB CCOC(=O)Nc1ccc2c(COC(=O)c3ccc(=O)n(Cc4ccccc4)n3)cc(=O)oc2c1 3279173 WDOTWGWBYLHROL-UHFFFAOYSA-N 475.457 3.323 0 40 JGAB COc1ccc(CNC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3291080 LWINEGOEMKKXQR-UHFFFAOYSA-N 471.542 3.451 0 40 JGAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC[C@H]4CCCO4)n3C)cs2)cc1 4093394 DFXOHQMPQFKHLJ-GOSISDBHSA-N 488.639 3.392 0 40 JGAB O=C(O[C@@H]1CCOC1=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl 4622459 CZDHYZRZVNSQGY-OAHLLOKOSA-N 474.716 3.376 0 40 JGAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 6156114 ZWZWWTXFTWHBBX-SJORKVTESA-N 454.508 3.260 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc12 6244937 FJDOLSKOFWLDLA-NTKDMRAZSA-N 456.550 3.463 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1C 8692628 UCUDEHAHYUJTCK-UHFFFAOYSA-N 481.958 3.068 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)N2CCCCC2)cc1 8897171 MOHLAPHVMJSGIB-DEOSSOPVSA-N 471.623 3.437 0 40 JGAB COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(O)cc3)[C@H](c3ccco3)C2)cc1 9056211 PTYKUXBHPGRFDV-FQEVSTJZSA-N 476.518 3.440 0 40 JGAB Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 9310802 MFNCEDSTQDALRU-UHFFFAOYSA-N 475.288 3.310 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)N1CCc2ccccc2C1 9315649 QIUVFNWUQQDMGA-SDNWHVSQSA-N 482.602 3.393 0 40 JGAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 9335140 IVXDBHLOIVGWDQ-CQSZACIVSA-N 458.312 3.431 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9365061 IIWKQSHNQGFZJP-ZDUSSCGKSA-N 487.632 3.050 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9379022 RBVBNLWYKWKHSM-UHFFFAOYSA-N 490.614 3.468 0 40 JGAB COc1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(C)C(=O)[C@H]1S(=O)(=O)c1ccc(Br)cc1 9407631 GODHHKGSQCRJPA-QRFRQXIXSA-N 466.353 3.355 0 40 JGAB COc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1S(=O)(=O)NC1CCCC1 9412036 PHLUCEHUFIPWEW-UHFFFAOYSA-N 456.568 3.086 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)C(C)C)c1 9438825 BYIZDTOSLXWTER-DEOSSOPVSA-N 467.566 3.010 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1ccccc1Cl 9562816 WVJOWJYMDSPHLO-UHFFFAOYSA-N 491.979 3.493 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)CC1=O 9669474 MGVRCSCIECZDBO-CQSZACIVSA-N 482.928 3.264 0 40 JGAB CCOC(=O)c1c(NC(=O)C[C@@H]2CCS(=O)(=O)C2)sc(C(=O)Nc2ccccc2OC)c1C 9763846 SJXYMANRTCXPPS-AWEZNQCLSA-N 494.591 3.257 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(Br)cc3)n2)cc1 9844779 LWTYIWZLTQVVMI-UHFFFAOYSA-N 478.368 3.050 0 40 JGAB Cc1cc(C(=O)Cn2cnc3ccccc3c2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9957127 BCCDPLJPEDVICC-UHFFFAOYSA-N 467.529 3.485 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2nc3ccccc3s2)CC1 10186831 XAXOMJHVHRLFCH-UHFFFAOYSA-N 476.649 3.107 0 40 JGAB O=C(CCC(=O)OCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 10272120 SFZFYIHKNCPOAC-UHFFFAOYSA-N 459.549 3.449 0 40 JGAB C[C@@]1(Cc2ccccc2)OC(=O)N(CCN2C(=O)O[C@](C)(Cc3ccccc3)[C@@]2(C)O)[C@]1(C)O 12402034 CEXVPGAEWLYXEM-XDZVQPMWSA-N 468.550 3.311 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3nnc(C(F)(F)F)[nH]3)cc2)cc1 12544775 RMILWLFCDDIQKY-UHFFFAOYSA-N 455.418 3.275 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccnc1-n1cccn1 12774159 WHUZKGWPPDIDDR-UHFFFAOYSA-N 455.540 3.093 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(NCc4ccco4)s3)ccc21 12779113 IUWQJNHDLWXPBX-UHFFFAOYSA-N 450.567 3.040 0 40 JGAB Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13059592 CWHIVYRSXDPUCS-UHFFFAOYSA-N 456.486 3.316 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2Cl)NC(=O)N1c1ccc(C(=O)O)cc1 13095762 IQUMBOORJIUZDE-FQEVSTJZSA-N 455.898 3.442 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)oc2ccccc12 13118047 DEGNZOWHGWYJIA-UHFFFAOYSA-N 456.520 3.049 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)cc1 13147845 NLZUXZOQISNMCN-KRWDZBQOSA-N 459.568 3.107 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1cccs1 13164201 ZCVKDIRXAIQXQB-INIZCTEOSA-N 478.665 3.295 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13508297 IIBXNCUOVPMAEB-XMMPIXPASA-N 461.497 3.108 0 40 JGAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 14830545 HYZXSCCFDOPCOX-UHFFFAOYSA-N 456.351 3.132 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(F)ccc3Br)CC2)c1 14889864 APBGGWWXSZHBPX-UHFFFAOYSA-N 455.349 3.352 0 40 JGAB Cc1nn(CC(=O)Nc2ccc(OC(F)F)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 15573716 SXTCPQZIDNGPJD-UHFFFAOYSA-N 456.515 3.161 0 40 JGAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3 15817753 INHDYFYSYAFJJD-UHFFFAOYSA-N 451.836 3.252 0 40 JGAB COCCn1nnnc1[C@@H](c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19594157 ZNPCFXQCVKIVCF-GOSISDBHSA-N 452.506 3.311 0 40 JGAB COc1cc(C(=O)N[C@@H](C)c2cccc(Br)c2)c(N(C)S(C)(=O)=O)cc1OC 20030151 HBXDUQRDAKRTDH-LBPRGKRZSA-N 471.373 3.353 0 40 JGAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@@H]([C@H](C)C(=O)N4CCOCC4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466232 DEYMVIWAJUTBIF-WVGCIGGVSA-N 472.626 3.112 0 40 JGAB biogenic,in-vitro O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 22101478 RROOUVVMJNYMGN-UHFFFAOYSA-N 454.891 3.354 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1ncc(Br)c(Br)c1=O 23557484 DGQOYPKBIWONEC-UHFFFAOYSA-N 451.502 3.069 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cs2)cc1 23936848 FNRKQYWLXNBEIU-UHFFFAOYSA-N 470.620 3.139 0 40 JGAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCN1CCOCC1 25356212 COCMFYKRIIOKSR-AREMUKBSSA-N 492.601 3.217 0 40 JGAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 32744521 STCOTTGEPUSWCV-UHFFFAOYSA-N 478.530 3.110 0 40 JGAB COc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C(=O)NC4CC4)c3)cs2)cc1 32796881 UINVVQXBZKPJEO-UHFFFAOYSA-N 485.587 3.264 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCC1(N2CCCCC2)CCCCC1 32960859 ZVYCBWJOCXMCIR-UHFFFAOYSA-N 486.476 3.423 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 37458317 DMLCPFGJJZHVPH-DCXXXQMHSA-N 495.576 3.048 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(N(C)C)cc3)CC2)cc1 39457997 PAVBLXGAJPGFHN-IBGZPJMESA-N 458.628 3.210 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(OC)c(OC)c3)Oc3ccccc32)cc1 64986266 SEZHWXXQODBKAM-HSZRJFAPSA-N 484.530 3.307 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1OC 67218172 RANOHOMMISCVFU-UHFFFAOYSA-N 485.949 3.201 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)N3CCc4ccccc43)nc(O)c2C1 67291403 SALSYDAJUHVXRY-UHFFFAOYSA-N 462.575 3.431 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(Cl)cc1 101165642 FFBOPQAHSBOHAJ-HOTGVXAUSA-N 462.691 3.034 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222701698 CXUWRHDPMOXPMC-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223120831 YLWPYBJEOJIVCM-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc32)s1)c1ccccc1Cl 223237834 UUXAVYBAYATIAM-UHFFFAOYSA-N 477.999 3.175 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223698179 GFZPDBJWSWIALQ-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224158759 BBUUPHGGFZMQRL-HSZRJFAPSA-N 473.639 3.267 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 224662866 RHGZCDQLEKTQQL-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225179193 HTYPWHQCONECEH-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)s2)cc1 225338037 XWJYYNJXFSHRAO-UHFFFAOYSA-N 471.608 3.227 0 40 JGAB CCOC(=O)COc1ccc(NC(=O)[C@]2(C)CCN(c3c(C)cccc3C)S2(=O)=O)cc1 225947134 GZXTYFBQLDIFIM-QHCPKHFHSA-N 460.552 3.183 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3ccccc32)cc1 260841754 CKUUKYAUAPCRDK-HSZRJFAPSA-N 470.522 3.150 0 40 JGAB CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Cl)ccc21 408603638 GQUBKPUBRFJCRP-UHFFFAOYSA-N 463.719 3.434 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)sc2c1CCC2 408613338 WJPNNQPTJXXLQH-UHFFFAOYSA-N 486.999 3.480 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1 408664597 RKVUWHMAWXNMDV-UHFFFAOYSA-N 463.284 3.136 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3C2=O)s1 408684386 JWAGBGOJZLFCGY-UHFFFAOYSA-N 456.867 3.096 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br 408702746 CRLOSQPQCYRZOG-CYBMUJFWSA-N 469.357 3.322 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1OCC(=O)O 409166166 BTZYEQIPKVDJSC-VCHYOVAHSA-N 470.503 3.450 0 40 JGAB COc1ccccc1CN1C(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O 409281581 DYWUEHYIJRVYLS-FGZHOGPDSA-N 459.454 3.015 0 40 JGAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)C(C)(C)NC(=O)COC)CC3)n2)s1 585262542 DUILZMSTTBXMCU-UHFFFAOYSA-N 459.616 3.481 0 40 JGAB Cc1cccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)n1 643559462 YCWNKZFISCPXGI-NRFANRHFSA-N 487.000 3.229 0 40 JGAB CCN1CCCCCCN(C(=O)CN2CCN(C)CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582039 JEHWTTAPCGZUMM-RSXGOPAZSA-N 484.685 3.489 0 40 JGAB CN1CCCCCCCCO[C@@H]2CN(C(=O)CCCn3cncn3)C[C@H]2Oc2ccccc2C1=O 643582392 XKAJXCXQZSYQPC-DNQXCXABSA-N 483.613 3.160 0 40 JGAB Cc1cc2n(n1)C1(CCN(C(=O)c3ccc(F)cc3F)CC1)CC(=O)N2Cc1ccncc1 1772596402 DUVCNGWUUDSZMV-UHFFFAOYSA-N 451.477 3.433 0 40 JGAB COc1ccc(CCNC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1OC 1321036 KPIBDRFPCCPTKT-MRXNPFEDSA-N 484.622 3.380 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)sc2c1CC[C@H](C)C2 3309463 YUZQUUVWBYKBMX-KBPBESRZSA-N 497.573 3.481 0 40 JGAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cc2c(s1)CCCC2 3498767 IDVQFUTYLMXUIG-UHFFFAOYSA-N 498.626 3.470 0 40 JGAB CSCO[C@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12 4565882 HMIWNGRPJSPZNL-PPOWDTIZSA-N 459.564 3.253 0 40 JGAB O=C(c1csc(-c2ccsc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8709525 HNGKMUSESHTXRM-UHFFFAOYSA-N 491.616 3.180 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)CC1 8721397 ZZRRRWGGBIYPJJ-HSZRJFAPSA-N 450.583 3.375 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 9216282 UCJPHJFDZLXZOD-RQXXJAGISA-N 470.298 3.019 0 40 JGAB C[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1nccs1 9263459 QYQOUGSFOJEBHM-NSHDSACASA-N 450.977 3.017 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)s2)cc1 9517874 ZYVOKIXMFRYVQS-MRXNPFEDSA-N 495.586 3.463 0 40 JGAB C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 9518957 JMWYXGUUPQTKRW-HNNXBMFYSA-N 480.366 3.495 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CC[C@@H]2CCCC[C@H]2C1 9546655 KWGZQFHTVXFBFL-ROUUACIJSA-N 459.591 3.374 0 40 JGAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9548073 ICSIAYXOHQCGNZ-UHFFFAOYSA-N 485.470 3.205 0 40 JGAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc2ccccc12 9613374 UPJKPXWGNQPTJK-JOCHJYFZSA-N 483.977 3.132 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC)n2Cc2ccccc2)c1 9633313 QQNXHSZOQBLWIE-UHFFFAOYSA-N 474.608 3.289 0 40 JGAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9645296 QERZCHLFOWXBJT-MRXNPFEDSA-N 470.617 3.471 0 40 JGAB CCCCCn1nc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c2ccccc2c1=O 9666444 ZJYCGOIGTPIGNT-UHFFFAOYSA-N 476.533 3.274 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 9720885 AISCFZBVBQTBHV-ODLFYWEKSA-N 488.493 3.451 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1 9832124 HIJJFHRZRQTDDO-UHFFFAOYSA-N 467.642 3.326 0 40 JGAB O=C(CCCOc1cccc(Br)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9986579 INUFHUQBDWEYIM-NRFANRHFSA-N 489.366 3.119 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1 9987021 QMYSSMURWTVYFK-XMMPIXPASA-N 496.523 3.477 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1)Nc1ccccc1F 10272541 FDYNSOFNPUIKKU-UHFFFAOYSA-N 498.355 3.235 0 40 JGAB CC(C)[C@@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 11498312 PGZOLLXOZWGEHY-HSZRJFAPSA-N 465.566 3.175 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)c1 11758530 BDBSTYIFINVWFY-UHFFFAOYSA-N 454.487 3.157 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1 12237714 XJIGOEGDODLMGK-UHFFFAOYSA-N 451.870 3.051 0 40 JGAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(OC)c(O)c1 12537055 URHZTZKGTXHVOT-OAQYLSRUSA-N 456.520 3.445 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701292 NNIYKYDMUKPJLI-GOSISDBHSA-N 492.580 3.146 0 40 JGAB COc1cc2cc(CN(CCN3CCCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC 12709862 CSQVIOYAGKJMQJ-UHFFFAOYSA-N 464.566 3.353 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnnn3-c3cccc(C(=O)OC)c3)sc2c1 12711916 GPTBBYZZZFXJCK-UHFFFAOYSA-N 470.536 3.188 0 40 JGAB O=C(Nc1ccccc1I)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 12945243 HSXBSDUYZHXLLR-AWEZNQCLSA-N 486.331 3.001 0 40 JGAB COc1cccc([C@H](CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)c1 12998541 GMVUHEPJIXQKHM-QFIPXVFZSA-N 487.622 3.055 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](C(C)C)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 13498574 NLZUZUJPJVUKSL-VWLOTQADSA-N 490.608 3.462 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 13640773 NMMHFWOOQNWDOS-HMAPJEAMSA-N 491.550 3.183 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nc2sccc2c(=O)n1-c1ccccc1 14236920 DAJXOFQHRYBTLA-UHFFFAOYSA-N 469.569 3.384 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1 14830906 LGOKXVJVQDVVLG-UHFFFAOYSA-N 455.330 3.128 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1 15082420 UYZXMBMAZAKWMW-XMMPIXPASA-N 468.506 3.205 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2nc(=O)c3ccccc3[nH]2)cc1 15351158 VWKMDXOOLZIEKW-UHFFFAOYSA-N 471.517 3.255 0 40 JGAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15593650 KDDXBHULKKFRRI-UHFFFAOYSA-N 469.350 3.202 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(Br)c1 16011437 HZUNDKGBTLHGBR-KGYLXKDPSA-N 468.351 3.339 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1cccc(C(F)(F)F)c1 17155240 OUBHGTHKLXKFRT-UHFFFAOYSA-N 472.398 3.403 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 19500697 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FZJMFXBWELTVLP-FQEVSTJZSA-N 472.588 3.197 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2 28647854 YCZVOXQUTZHXST-MRXNPFEDSA-N 456.973 3.150 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)[C@@H](C)N3)ccc2C)c1 32672267 PDYWHHXLDGGMLF-GOSISDBHSA-N 491.573 3.381 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1nc(-c2ccccc2)oc1C 32707925 ZNTUONRQOAWDDO-MRXNPFEDSA-N 471.535 3.393 0 40 JGAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)n2c1CCC2 32915883 FJYJCQBVSVVLGW-UHFFFAOYSA-N 454.504 3.475 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)NCc3ccccc3)nc(O)c2C1 33331796 NALQSLOQZDSITG-UHFFFAOYSA-N 450.564 3.158 0 40 JGAB CCOc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C1=O)OCO2 33728888 GNPVBKXGTOVURE-FBHDLOMBSA-N 466.515 3.435 0 40 JGAB O=C(NCc1ccco1)[C@@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 36575208 OEDLNRHXLHIESP-RUZDIDTESA-N 499.571 3.156 0 40 JGAB COC(=O)C1CCN(C(=O)COC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 40040776 CUXBTQUMTKNKAC-UHFFFAOYSA-N 470.469 3.326 0 40 JGAB COc1ccc(C(=O)Nc2ncc(C)s2)cc1NS(=O)(=O)c1ccc2nc(O)oc2c1 40105260 WJYFOUWLGGTGOV-UHFFFAOYSA-N 460.493 3.360 0 40 JGAB O=C1C[C@@H](C(=O)NCc2ccccc2)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400247 LHQGUJPSBFMYOK-OAHLLOKOSA-N 457.412 3.275 0 40 JGAB Cc1cc(C(=O)N2CCN(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)c(C)o1 59390733 REQTWSIZUYGPLF-VWLOTQADSA-N 469.582 3.329 0 40 JGAB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCC(c3nnc(-c4ccco4)s3)CC1)CS2 77197878 DRIDNIYSATXIPK-OAHLLOKOSA-N 457.581 3.415 0 40 JGAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc3cccc4c3n(c2=O)CC4)CCO1 96117774 XFGDPVBAOWKYEH-FOIQADDNSA-N 466.563 3.365 0 40 JGAB O=C(c1cc2ccccc2[nH]1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97139287 HIYYHFRUBQXIFJ-QFIPXVFZSA-N 490.951 3.283 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCCCC5)CC4)c3CO2)cc1 97943696 OIUQVRAGMPCCRU-JOCHJYFZSA-N 451.571 3.159 0 40 JGAB COc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O 100311269 PIIPPRBTGJWKKC-OVCLIPMQSA-N 460.284 3.003 0 40 JGAB COCCn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2cc(OC)ccc21 100825361 JKFIUDKMVLZTJT-VHXPQNKSSA-N 471.604 3.108 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 101355637 BRDBEERUXFPTMZ-XYJFISCASA-N 462.930 3.196 0 40 JGAB COC(=O)c1ccc(CSc2nnc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)s2)cc1 102245006 CBHWDWXTHQKTGQ-IYBDPMFKSA-N 488.591 3.121 0 40 JGAB O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Br 102647728 JBYUYUBRTHGVIE-KBXIAJHMSA-N 454.683 3.153 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(N[C@H]3CC(=O)N(c4ccccc4F)C3=O)ccc2OC)cc1 103292716 WDDWUKUSXMRISD-IBGZPJMESA-N 499.520 3.388 0 40 JGAB COc1cc(/C=C2/NC(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)N1CCCC1 105556782 WVXXFLNNMVGYAG-SFQUDFHCSA-N 455.511 3.098 0 40 JGAB COc1ccc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 223212904 BHQFBJAHAQOLSE-UHFFFAOYSA-N 460.596 3.106 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224716449 CTIYOPLVJNGJQL-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225233512 HVMKVVLGNNOGDP-NRFANRHFSA-N 480.030 3.440 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1OC 225301028 WVHOWLQNENTZBS-YADHBBJMSA-N 451.552 3.191 0 40 JGAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(OC)c(OC)c1 225580843 LEUMAJWBCHBBLW-HNNXBMFYSA-N 462.553 3.237 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225705657 RQMJIUXPSDLAGO-NRFANRHFSA-N 459.612 3.093 0 40 JGAB COc1ccc([C@@H](CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)NS(C)(=O)=O)cc1 225953123 PMKANCJSDVEJPK-SCLBCKFNSA-N 467.385 3.416 0 40 JGAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3cnn4cccnc34)C[C@H]21 257231607 GHLCBHXBBGWSQT-IDAKWDCBSA-N 476.533 3.498 0 40 JGAB CC1(C(=O)N2CCO[C@H](C(=O)Nc3ccc4nccnc4c3)C2)CCN(Cc2ccccc2)CC1 257328720 XGVRSWUOTMEHNH-DEOSSOPVSA-N 473.577 3.098 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260751093 POALLKQCPNQTOU-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260854821 FSBHUJXIVKBAQY-GOSISDBHSA-N 477.602 3.096 0 40 JGAB C[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408613669 XCILFZBNAHIKGG-MBNRZODZSA-N 462.015 3.352 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 408638795 DOJLYMPZSZWQMT-KHWIFYOGSA-N 458.514 3.176 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)cc3)C(=O)[C@@H]2C1 408689036 XTCKVSVJXTURDA-XZOQPEGZSA-N 473.529 3.257 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 409377225 GVWULBMIYCQSPF-MEFBHEEYSA-N 479.529 3.444 0 40 JGAB COc1cc([C@@H](CC(=O)NC2CCN(Cc3cccnc3)CC2)c2oc(C)cc(=O)c2O)ccc1O 604405363 ZQQFUVNJRRKGAS-OAQYLSRUSA-N 493.560 3.066 0 40 JGAB biogenic CCc1noc(C)c1C(=O)N(C)CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C 643560341 LVYJZKYNIAROSY-QFIPXVFZSA-N 498.624 3.098 0 40 JGAB Cc1cc(N2CCC[C@H](NC(=O)c3ccnc(N4CCCC4)n3)C2=O)ccc1Br 1611128575 GUTYBLTVFGRIOM-SFHVURJKSA-N 458.360 3.073 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccccc1OC 680807 MWKWNBVNGNDCMR-WNPPMXKSSA-N 495.601 3.246 0 40 JGAB O=C(NCc1ccco1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 862661 ZKCLTMONQXLACO-ZSOIEALJSA-N 459.252 3.451 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 1380895 WCWRCTTZBWSDBP-DKZPHABLSA-N 499.611 3.415 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O 2627352 GDHMFOBQEZFVDL-UHFFFAOYSA-N 474.608 3.178 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)o2)c1 3335745 JUIINRWJRBNHTR-UHFFFAOYSA-N 477.593 3.357 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccccc1 8605157 RBQQBDNTKINURO-UHFFFAOYSA-N 458.561 3.355 0 40 JGAB Cc1ccc(NC(=O)COC(=O)COc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 9138989 RAQSEUHNRKUZDH-UHFFFAOYSA-N 460.552 3.120 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 9171993 DZIALMJGWGUREU-NGSHPTGOSA-N 479.492 3.362 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(N2CCCC2=O)cc1 9208999 WODDVIGFHPGNKX-HSZRJFAPSA-N 462.550 3.032 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)n1 9367532 OXTSAPVNTWSCIV-GJZGRUSLSA-N 465.597 3.168 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1OC 9461010 QLLIPAHBPKBHBZ-JCMHNJIXSA-N 487.560 3.369 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9463430 IYUMJKGGPAPRMC-QFIPXVFZSA-N 485.606 3.408 0 40 JGAB O=C(CCNS(=O)(=O)c1cccs1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 9468546 OQBDEQWPRBZDNJ-LJQANCHMSA-N 454.577 3.393 0 40 JGAB O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)c1ccc2c(c1)OCO2 9573738 LPHBBTCSMQEGTM-UHFFFAOYSA-N 468.510 3.155 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1ccc(N(C)C)cc1 9580111 IJNNWLDXCJVPTJ-UHFFFAOYSA-N 489.594 3.121 0 40 JGAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)cc1 9584414 SFZQIRABEMMGJH-UHFFFAOYSA-N 478.574 3.273 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1 9594081 UPOXHEUHVILHOI-UHFFFAOYSA-N 451.957 3.442 0 40 JGAB CCCN1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 9629937 DVZIEXNDUXWWFE-UHFFFAOYSA-N 470.016 3.071 0 40 JGAB CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9643942 UMOAKXOTYRVUAE-UHFFFAOYSA-N 465.583 3.241 0 40 JGAB Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c3ccccc3n2)c(C)c1 9662708 URAPAPOYHLDAAU-SFHVURJKSA-N 466.559 3.321 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9666112 NLFJEXGLOJVMCD-UHFFFAOYSA-N 476.558 3.064 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9731151 XBWWBQRQEYLMRS-HFJWLAOPSA-N 464.566 3.270 0 40 JGAB CCc1nc2ccccc2n1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9731296 XOVUZPNXILKZOH-UHFFFAOYSA-N 453.502 3.126 0 40 JGAB COc1cc(/C=C/C(=O)N2C[C@H](C(N)=O)Oc3ccccc32)ccc1OCc1c(C)noc1C 9768052 ZHCWOAICPTYUGQ-BDTMADQZSA-N 463.490 3.172 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccccc1S(=O)(=O)N(C)C 9899164 CEANDSUHBNCKCD-UHFFFAOYSA-N 460.987 3.382 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Cc2ccccc2)C1=O 9909154 FUTYWMFXRXCJSA-SANMLTNESA-N 457.486 3.412 0 40 JGAB CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12 10271888 YWMKBZRIEVWHKE-UHFFFAOYSA-N 457.534 3.397 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 10444714 BRGSLSQRLVUIKI-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1 10542098 SCLORXCYVJVQEO-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB CCOc1c(Br)cc(C(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1OC 11359593 RUPKIWFFJLOMDY-UHFFFAOYSA-N 457.346 3.158 0 40 JGAB Cc1c(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)sc2nc3n(c(=O)c12)CCC3 11390086 VTVFFPLIYNCSQR-UHFFFAOYSA-N 488.525 3.421 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(C(F)(F)F)c1 12981198 NYJUMKCQCIRWTB-UHFFFAOYSA-N 483.468 3.427 0 40 JGAB CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12981539 VNUWFDHUDGHGCY-UHFFFAOYSA-N 460.606 3.342 0 40 JGAB O=C(/C=C/c1ccc(Br)o1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 13037766 RCAXGISALWYXTB-HQPKTYMTSA-N 458.312 3.500 0 40 JGAB Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O 13086558 XKGKIWQGASPDDP-UHFFFAOYSA-N 450.524 3.169 0 40 JGAB CC[C@H](C(=O)OCC(=O)N1CCN(C(=O)COC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1 13146279 YCSPSCBXZIWVJA-PSWAGMNNSA-N 494.588 3.131 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)cc1OC 13628391 UILZGMUNSIXWRW-FQEVSTJZSA-N 474.517 3.422 0 40 JGAB Cn1c(CCCNC(=O)[C@H]2COc3ccccc3O2)nc2cc(NC(=O)c3ccco3)ccc21 13724346 FLKHBUNKOLAWGX-JOCHJYFZSA-N 460.490 3.307 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)cc2F)NC(=O)N1c1cccc(C(=O)O)c1 14247172 MZUZIEMVPNWLDB-HXUWFJFHSA-N 457.433 3.067 0 40 JGAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3c[nH]c4ccccc34)n2)cc1 15674554 HVZSFKLHFFTIPO-UTKZUKDTSA-N 452.536 3.141 0 40 JGAB biogenic,in-vitro O=C(Nc1cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)ccc1Cl)c1cccs1 16180844 JGZWFZFNXPFBEV-UHFFFAOYSA-N 475.014 3.424 0 40 JGAB C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 16821374 RAWKWRBYDWBSEH-APWZRJJASA-N 462.641 3.441 0 40 JGAB Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 17041867 IVSCBARVZNZGGD-UHFFFAOYSA-N 479.334 3.316 0 40 JGAB COc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 17721549 AFPGMUTWKZQKFF-UHFFFAOYSA-N 455.916 3.117 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 19221908 IHYZWJHBNZHZLH-HSZRJFAPSA-N 487.564 3.079 0 40 JGAB COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1 19899846 NDBJSROUXZYVIO-FQEVSTJZSA-N 472.545 3.449 0 40 JGAB C[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)C12CC3CC(CC(C3)C1)C2 20888304 XHUCARVFBHDRIB-IOAHRDFVSA-N 464.509 3.282 0 40 JGAB COc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)c1 22428614 LGYRYHYADYKYPQ-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccccc2Cl)cc1 22531144 FOMJYYCDXGQHAX-UHFFFAOYSA-N 450.973 3.455 0 40 JGAB COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(Br)cc4)nnc3nc2O)cc1 22720587 ASKJAFDIYYRSIW-UHFFFAOYSA-N 487.339 3.394 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1 25325853 WBIWXUKPQKRYHQ-MRXNPFEDSA-N 455.408 3.186 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)cc1 32738730 GCTQNIIEJSYSCT-UHFFFAOYSA-N 498.428 3.482 0 40 JGAB C[C@](Cc1nc2ccccc2s1)(C(=O)NC1CCN(S(C)(=O)=O)CC1)c1ccccc1 32771084 QXXGQGVTNKOBQE-HSZRJFAPSA-N 457.621 3.337 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@@H](C)C(=O)N4CCCCCC4)CC3)cccc2c1 32899320 BKMINPMHSMAGIJ-IBGZPJMESA-N 487.622 3.278 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3C)n2)cc1 32946443 MKEBKHVFNGUJGL-UHFFFAOYSA-N 473.576 3.473 0 40 JGAB Nn1c(Cc2ccc(Br)cc2)nnc1SCC(=O)Nc1cc(F)ccc1F 32957291 BVBPCJAQMANPBZ-UHFFFAOYSA-N 454.300 3.354 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(OC)cc4OC)c3N)c(C)o2)cc1 33291820 IJHFCWGCBRWLQO-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(OC)c1 33326582 UGGARRQYHQZCMC-IBGZPJMESA-N 485.580 3.398 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 33653012 WFJLWBHFQHVIOL-FQEVSTJZSA-N 483.594 3.118 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc(F)c(F)c1F 34866167 YXERZXBUIPPNSD-UHFFFAOYSA-N 481.418 3.068 0 40 JGAB COC(=O)c1ccc(NC(=O)CCC(=O)N2CCN(c3nsc4ccccc34)CC2)cc1 36358917 LGWWBWIPEHYXPZ-UHFFFAOYSA-N 452.536 3.150 0 40 JGAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1-c1ccccc1 36437852 QZLJWCZXSIMGJD-RUZDIDTESA-N 457.530 3.276 0 40 JGAB COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N)cc1 44069266 DFPWFVXGRBQWGQ-RFNQJFSXSA-N 465.546 3.289 0 40 JGAB in-vitro COc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1 46047942 UXNQXTCXMGOJLH-UHFFFAOYSA-N 486.351 3.382 0 40 JGAB CCCn1cc(S(=O)(=O)N2CCC(c3nc4cnccn4c3NC(C)(C)C)CC2)c(C)n1 57774508 XZOUPIKFBKSDAZ-UHFFFAOYSA-N 459.620 3.423 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(C)c4C)CC3)nc2N)cc1Cl 67336090 WGEPKEWZKRJMQL-UHFFFAOYSA-N 488.013 3.497 0 40 JGAB CCN(Cc1ccccc1)C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 95350728 CUOLGKRNNIYHPN-MRXNPFEDSA-N 456.033 3.145 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 107906925 FRCXOWHILXVRNO-OAHLLOKOSA-N 457.987 3.411 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222702340 QPIPYOCROVERDN-FQEVSTJZSA-N 473.639 3.256 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223165889 LTEZXTBTXNXXOX-OAQYLSRUSA-N 480.030 3.276 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3cccc4ccccc34)c2)CC1 223560709 CMXMNTFWGCOOMN-UHFFFAOYSA-N 488.009 3.238 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCCC1 223850525 NVNXERVCZKGDPT-KRWDZBQOSA-N 494.635 3.154 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 224638968 MWEHFUGTTFKJCI-UHFFFAOYSA-N 498.605 3.429 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(C)(=O)=O 224717873 VUXNKXSPWOJIDV-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1N1CCCC1=O 225004869 ZXDVLKJEXJNDBL-CQSZACIVSA-N 451.495 3.193 0 40 JGAB CCOc1ccc(CNC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC 225203174 URWBVOVNFUXODG-UHFFFAOYSA-N 464.584 3.355 0 40 JGAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc2ccccc12 225770227 VGPLTAXNYJOCBS-UHFFFAOYSA-N 452.576 3.470 0 40 JGAB CCOC(=O)COc1ccc(NC(=O)[C@]2(C)CCN(c3ccc(Cl)cc3)S2(=O)=O)cc1 225946508 OUVISKYMUFFZJK-NRFANRHFSA-N 466.943 3.219 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248132500 LLKWBMLQXGVDFS-LWSSLDFYSA-N 451.482 3.457 0 40 JGAB CN1CCO[C@@](Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cccc4ccncc34)C2)C1 257251444 JQTXJVLZUWYXNC-QDPGVEIFSA-N 459.590 3.196 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260984978 OUQCARZJWHULNW-PMACEKPBSA-N 489.638 3.102 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260999076 RGUBSRGSPIQNEK-REWPJTCUSA-N 473.639 3.483 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261028038 WTUSHNMXWMQBIE-SFTDATJTSA-N 473.639 3.136 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 408602024 BUJZARJWEWPLCD-UHFFFAOYSA-N 482.514 3.337 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1)C(=O)NC1CCCCC1 408614130 YRHQNLCNDABXMZ-INIZCTEOSA-N 460.552 3.475 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408654134 JQDSXCYNFIZGKD-MRXNPFEDSA-N 488.924 3.449 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408657580 HBJOYYJXMZZUQI-MIXHGWOXSA-N 474.557 3.428 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C(=O)N5CCOCC5)c4)cc3)C(=O)[C@H]2C1 408685083 QBTBTHYBZJPVAL-GOTSBHOMSA-N 473.529 3.257 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1C(=O)N1CCCCCC1 408693347 PJIBVZLEMABTHG-UHFFFAOYSA-N 487.622 3.231 0 40 JGAB S=C(c1cccc(OCCOc2cccc(C(=S)N3CCOCC3)c2)c1)N1CCOCC1 408718741 DONFMUJYWZQTMJ-UHFFFAOYSA-N 472.632 3.160 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 409074490 ZZLNOIBQQIWUPO-VBEHJTROSA-N 458.467 3.441 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OC 585272956 PQGQXBBXPBVVKV-MUUNZHRXSA-N 495.620 3.484 0 40 JGAB O=C(/C=C/c1cccs1)N1CCC(N2C(=O)CN(C(=O)/C=C/c3cccs3)C2=O)CC1 1565522820 AAWOFXBWVHYKFU-KQQUZDAGSA-N 455.561 3.318 0 40 JGAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)CC(=O)N2Cc1ccncc1 1772596415 FNLUGJJEGNFHJI-UHFFFAOYSA-N 485.997 3.357 0 40 JGAB COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1 934082 OEBFAWFMFJDDLB-UHFFFAOYSA-N 465.535 3.071 0 40 JGAB COc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373025 WEXCKRNJVWEXKQ-UHFFFAOYSA-N 456.506 3.367 0 40 JGAB Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2113951 JMOWXWVVSVIBKV-SFHVURJKSA-N 485.537 3.014 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2N)c1 2664302 KNQATNKEBSOHEV-UHFFFAOYSA-N 484.607 3.146 0 40 JGAB COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 2680771 YYIIKFZNCBDMFJ-XOYGFPHKSA-N 490.581 3.282 0 40 JGAB CS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)C1 2730848 LZXOWAFBKZVSGQ-AWEZNQCLSA-N 452.993 3.319 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1 3238622 LCMPYXFMTQZQQL-INIZCTEOSA-N 494.525 3.351 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC)n2-c2ccccc2)c1 3367655 WKTGPRHDUSACEM-UHFFFAOYSA-N 460.581 3.230 0 40 JGAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)n1 3447464 GGIYZKCGQNFPIG-UHFFFAOYSA-N 467.463 3.330 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cnc4ccccc4c3)n2)cc1 6246629 XFNMGVTYYQBHDH-UHFFFAOYSA-N 469.549 3.289 0 40 JGAB Cc1ccccc1[C@@H](C(=O)NCc1ccco1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 6552206 OEYXYYSWOFOLBE-RLWLMLJZSA-N 487.560 3.398 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)sc(C)c1CC 8658850 OEGBCCBOGHBFOH-UHFFFAOYSA-N 451.570 3.476 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 8719366 QAMJENZNOFMQKE-QGZVFWFLSA-N 451.445 3.013 0 40 JGAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8726276 GKYSYOGAHIMMOR-IDISGSTGSA-N 475.545 3.295 0 40 JGAB COc1ccc(-c2coc3cc(OCCN4CCC(C(N)=O)CC4)ccc3c2=O)cc1OC 9418700 KDVHMUXQJGVDTH-UHFFFAOYSA-N 452.507 3.053 0 40 JGAB biogenic CCn1c(SCc2nnnn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9467588 JBXWSPOYIVORFD-UHFFFAOYSA-N 483.623 3.499 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 9561708 BZWZTQDVLVFKRQ-UHFFFAOYSA-N 487.553 3.264 0 40 JGAB COc1ccc(N2C[C@@H](NC(=O)N3CCc4cc(OC)c(OC)cc4[C@H]3C)CC2=O)cc1OC 9568861 GISIKEDZLBOGII-WBVHZDCISA-N 469.538 3.155 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(F)c(F)c1 9666490 XQJUFARHNFLKBA-UHFFFAOYSA-N 457.410 3.138 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)CC1 9668958 LEPCNAYEXDLVCW-XMMPIXPASA-N 479.602 3.350 0 40 JGAB Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 9698248 JNAORNBGZSWMPA-UHFFFAOYSA-N 497.393 3.483 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 9805923 MFKQKXXCJMKKDA-UHFFFAOYSA-N 456.395 3.417 0 40 JGAB COc1ccc(CCn2c(C)cn3c4c(=O)n(Cc5ccc(C)cc5)c(=O)n(C)c4nc23)cc1OC 9829452 UNVMULUVSSJWEF-UHFFFAOYSA-N 487.560 3.074 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CNC(=O)c1ccc2c(c1)OCO2 9988375 OIYHHECPQSMPST-UHFFFAOYSA-N 477.473 3.053 0 40 JGAB Cc1cccn2cc(COc3ccc(C(=O)NN4C(=O)NC5(CCC(C)CC5)C4=O)cc3)nc12 11658740 BSYBGEHLDPODEU-UHFFFAOYSA-N 461.522 3.367 0 40 JGAB COc1ccc(-c2cc(C(=O)NC3CCCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 11696164 JAMQMNIEXZTZNH-SFHVURJKSA-N 468.579 3.447 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)cc1 12475803 BMSPJVLOKMZIJN-UHFFFAOYSA-N 470.580 3.152 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1 12476972 YMNUSDCNFNZMDH-GOSISDBHSA-N 485.635 3.493 0 40 JGAB Cc1cc(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n(-c2ccccc2)n1 12568282 LWLGBSVEMZIMRK-UHFFFAOYSA-N 461.522 3.199 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCCCC2)cc1 12596374 VFKWRNOYYIZSEA-HSZRJFAPSA-N 473.595 3.390 0 40 JGAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 12762093 NUNJIAWDZZIBBZ-UHFFFAOYSA-N 452.458 3.262 0 40 JGAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12796008 QLUNNASXUWPLNQ-UHFFFAOYSA-N 464.971 3.171 0 40 JGAB O=C(NC[C@H](c1ccccc1)N1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 12824159 WYMOIODFXVPQNQ-XMMPIXPASA-N 454.530 3.189 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCc2sccc2[C@H]1c1cccs1 12974469 RYNYGYUUTGGEHC-QFIPXVFZSA-N 490.628 3.424 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O 13075112 WJBXJDPCUIREOQ-INIZCTEOSA-N 462.549 3.472 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)Cc2ccccc2)cc1C 13095349 DMRIAWHFFZBWBW-UHFFFAOYSA-N 495.601 3.072 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1 13097866 NINJTYTUJRKGPN-UHFFFAOYSA-N 489.638 3.226 0 40 JGAB COc1ccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1 13133653 QHMZELVFIFJOGY-UHFFFAOYSA-N 478.501 3.046 0 40 JGAB Cc1cc2cc(CN(CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C 13498951 UUAHOEPVSWLJQI-QHCPKHFHSA-N 464.570 3.354 0 40 JGAB COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504260 YTMNNOFPAWVCEZ-NRFANRHFSA-N 476.503 3.259 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)no1 13505853 VRUXBBRDGBJOTI-BWKNWUBXSA-N 491.548 3.166 0 40 JGAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 13506723 PUUCQKJHLVBLET-XMMPIXPASA-N 479.533 3.440 0 40 JGAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCCN2CCOCC2)cc1Cl 13609717 HHLUZGMOVMZAFS-UHFFFAOYSA-N 455.942 3.290 0 40 JGAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 13612820 DMHJSBWNDSKCBI-UHFFFAOYSA-N 480.428 3.247 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 13631849 VFRLRYNHIRRIJL-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=C1 15860889 FYAISPWVXLHSOL-UHFFFAOYSA-N 455.414 3.096 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)CC2)c1 16082525 QUHVKEIJYYPKGC-UHFFFAOYSA-N 490.670 3.094 0 40 JGAB O=C(C1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1)N1CCOCC1 16340041 KNADNWSBNIJLSH-LJQANCHMSA-N 472.636 3.058 0 40 JGAB C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 17041410 POACBMJWMFFBHV-OAHLLOKOSA-N 451.552 3.059 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)c1 17577227 MVJARSGYKHRUOE-QFIPXVFZSA-N 475.592 3.293 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c(C)n2n1 18079673 VIRPWUQTHDUITA-UHFFFAOYSA-N 480.516 3.500 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19818536 BFAFWVRTWXKAPM-FGZHOGPDSA-N 467.522 3.205 0 40 JGAB CSc1nc2ccc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2s1 19856966 WMUXSBPLVYJYQP-UHFFFAOYSA-N 463.606 3.253 0 40 JGAB O=C(NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1)c1ccc(Br)cc1 19899285 WWGMPTBYVSNABN-UHFFFAOYSA-N 495.215 3.399 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cccc(NC(C)=O)c1 22248997 SRLSKOLMOZRPRG-UHFFFAOYSA-N 453.948 3.346 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1)Nc1ccc(F)cc1 22921486 RCNHLWFLNJIWSX-VWLOTQADSA-N 466.582 3.349 0 40 JGAB CCCCn1c(N)c([C@H](c2ccccc2C)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O 23873198 UZCJCNYGJUGKLW-DEOSSOPVSA-N 479.600 3.288 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1 24773294 RWLGOCDTYONDNI-UHFFFAOYSA-N 494.635 3.288 0 40 JGAB COc1cc2c(cc1OC)CN([C@H](C)C(=O)N1CC(=O)Nc3cc(C(F)(F)F)ccc31)CC2 30674491 OARFTAHAQMMKDN-CYBMUJFWSA-N 463.456 3.455 0 40 JGAB CCOc1cc2c(cc1CNC(=O)C1CCN(S(=O)(=O)c3cc(F)ccc3F)CC1)O[C@@H](C)C2 32741055 YQINRLLYDVSKHD-HNNXBMFYSA-N 494.560 3.404 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)C2=O)cc1 32810085 VJEIKWLCVVWCTK-UHFFFAOYSA-N 495.495 3.482 0 40 JGAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21 36358811 XEDAFVWQZHBNJA-LJQANCHMSA-N 462.428 3.238 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 36845000 YSLAYWFYIOYZRH-UHFFFAOYSA-N 466.943 3.175 0 40 JGAB CNS(=O)(=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 40148879 ZHYCQVXSDXDQPP-VLSFKVKESA-N 498.004 3.435 0 40 JGAB CSc1nc(C)c(CCC(=O)NCc2ccccc2S(=O)(=O)NC(C)(C)C)c(C)n1 48355484 NHOAAJHIGZFDFK-UHFFFAOYSA-N 450.630 3.141 0 40 JGAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(Cc4ccccc4)s3)n2)c(F)c1 49551110 PLBNTXYLNJHSKI-UHFFFAOYSA-N 451.483 3.139 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415559 IFVGJSQWCBXYQA-QHCPKHFHSA-N 452.530 3.046 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1 64986409 UFYMQHXMHVPUED-HSZRJFAPSA-N 482.514 3.327 0 40 JGAB Cc1cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1F 67338187 OVTWKHAFTXFDPN-UHFFFAOYSA-N 485.585 3.248 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c1OC 67689490 OZJCPFHGGJRXPO-UHFFFAOYSA-N 493.947 3.199 0 40 JGAB O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)NCCn1ccc2c(Cl)cccc21 71283790 YEETWYHDEHKQMQ-UHFFFAOYSA-N 453.974 3.325 0 40 JGAB CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1 89365431 HHFUMQJFLWYXSF-UHFFFAOYSA-N 464.543 3.253 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N3CCCCCC3)CC2)c(Br)c1 95401230 UVJPGFBRIZCRJQ-GOSISDBHSA-N 465.436 3.105 0 40 JGAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)C2=O)cc1 96600642 LZLQTRLKFQIALK-QTOVYKFTSA-N 477.633 3.015 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccc(C)c5)CC4)c3CO2)cc1 97943779 RUYDOUKTMXFGGP-DEOSSOPVSA-N 473.577 3.335 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100984265 UNFOMINMFWLGSO-OOJBBXMBSA-N 470.525 3.076 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cs1 102771736 RXVWOULCKGZSHS-ZMYBRWDISA-N 455.536 3.435 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1 222652487 COWMYWSMYFYOHA-UHFFFAOYSA-N 458.978 3.495 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)NCc2cccc3ccccc23)c(Cl)c1 222834504 DGFRFZYTAHFXQA-UHFFFAOYSA-N 462.955 3.113 0 40 JGAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114424 LGWTZPWJKHKHHC-JOCHJYFZSA-N 494.057 3.088 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 223254216 KDVZTBFBTNRKRQ-UHFFFAOYSA-N 488.347 3.485 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 223497261 RGGAUWRFWULTJM-LJQANCHMSA-N 480.346 3.266 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223792802 BDTVVKSHSOISQT-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224055329 DKMTYQSZBLOAMG-QHCPKHFHSA-N 491.629 3.358 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224078136 XILKGBPVRZTSLA-FQEVSTJZSA-N 487.666 3.346 0 40 JGAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224365321 LISYLTWQQHGQLT-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 224512211 REDLOLXVYNLADI-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CCc2ncc(-c3cccc(Br)c3)o2)cc1 224887912 RTQDHJHXOKKSIV-UHFFFAOYSA-N 450.314 3.323 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225012127 WXRSHYJLLXAQMN-FQEVSTJZSA-N 469.966 3.499 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 225188783 RFUFGJHTWYWVSS-NRFANRHFSA-N 479.602 3.354 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225432951 JUIKOJBSFMBSJB-HSZRJFAPSA-N 487.666 3.446 0 40 JGAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225511138 LTHSFOGRQAKNGU-NRFANRHFSA-N 473.639 3.483 0 40 JGAB Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@H]4C3)c(O)nc2c1 253499014 KNIFUAJPFWFPFQ-OFVILXPXSA-N 469.593 3.461 0 40 JGAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2cccnc2)c1 257306524 SUOUKHMDUNWULP-RUZDIDTESA-N 457.578 3.075 0 40 JGAB CNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4OC)nc3)CC2)ncn1 257332327 XWUBUUDTFYWWNQ-LJQANCHMSA-N 473.577 3.316 0 40 JGAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 408670929 XSNUAFBGXIQKAA-LJQANCHMSA-N 451.523 3.305 0 40 JGAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc21 409129875 LBFSIBANYWSFNF-XKZIYDEJSA-N 477.542 3.323 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409163536 SXHKFRQGQGNITM-OAQYLSRUSA-N 451.596 3.393 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OCCn1ccnc1C 585270424 CRZSJGYSFPHYRX-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB O[C@H]1CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@]1(O)COc1ccc(F)cc1 585281867 DCAONJFNICEXME-UIOOFZCWSA-N 458.574 3.067 0 40 JGAB Cc1ncncc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585284705 IETHTRSIVICISM-HHHXNRCGSA-N 492.551 3.263 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)CC2=O)c(OC)c1 1547138107 OOVZXFXYDUXOGW-QPSAOHHHSA-N 479.621 3.478 0 40 JGAB C[C@H](CNC(=O)Nc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1)Oc1ccccc1 1660786785 QOZBPOSLZUPBPS-QGZVFWFLSA-N 456.547 3.123 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccccc1Cl)OCCO3 1222169 LIGRFQDAQKXGIQ-QGZVFWFLSA-N 490.965 3.323 0 40 JGAB O=c1nc2s/c(=C\c3ccc(Br)cc3)c(=O)n2nc1Cc1ccccc1Cl 2261769 ZNJFQVYSSMDNAA-SXGWCWSVSA-N 460.740 3.066 0 40 JGAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1nc2ccccc2s1 3323531 OPNGSSVWZDZDSQ-UHFFFAOYSA-N 479.605 3.257 0 40 JGAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 3431851 KDOUXOJZUSEFJC-UHFFFAOYSA-N 450.516 3.258 0 40 JGAB O=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccc2[nH]c(=O)[nH]c2c1 3433377 ZCRQJZSUDIGDIS-UHFFFAOYSA-N 475.118 3.238 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)cc(C(=O)OC)c1 3442632 ZYSAODHOQKYFTA-UHFFFAOYSA-N 481.436 3.333 0 40 JGAB CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(OC)cc3)[C@H](O)CC[C@H]2[C@]1(C)CO 4236552 UDTBHXDHMOVENA-RUNZLFIYSA-N 476.614 3.002 0 40 JGAB biogenic,in-vitro CCCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6481554 HXQYXCJTXJFOBC-MRXNPFEDSA-N 463.579 3.331 0 40 JGAB O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8685875 XYRULORJTVYMFE-UHFFFAOYSA-N 484.553 3.253 0 40 JGAB COc1cc(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8690134 RNOZMWMPRAWSJG-QGZVFWFLSA-N 453.944 3.195 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)cc2)CC1 8723572 HGSXKSYGUZBUCS-UHFFFAOYSA-N 468.579 3.152 0 40 JGAB C[C@H](c1ccccc1)N(C)CC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 8923683 UICUFRCFCBOWSM-QGZVFWFLSA-N 466.563 3.218 0 40 JGAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCN(S(=O)(=O)c2ccccc2)CC1 9095297 UUYPOPQTANIJRM-UHFFFAOYSA-N 460.943 3.107 0 40 JGAB CCc1ccccc1-n1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1N1CCOCC1 9209348 CNIGDFFZFLGJLU-KRWDZBQOSA-N 495.605 3.192 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 9252474 AVXAOGGVOBMGOZ-ZEQKJWHPSA-N 463.534 3.055 0 40 JGAB COc1cc(C)c(Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1OC 9365900 PJWMVZLOKMTSTP-UHFFFAOYSA-N 462.550 3.438 0 40 JGAB Cc1ccsc1CN(C(=O)COc1c(F)c(F)c(F)c(F)c1F)[C@H]1CCS(=O)(=O)C1 9431294 MOMFOHPGZUZEBM-JTQLQIEISA-N 469.453 3.347 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 9492787 WCLKZVINWHBHNI-UHFFFAOYSA-N 492.597 3.203 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)C1 9663909 GLZSTRXGODQVLJ-ROUUACIJSA-N 471.579 3.107 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10368155 IRMIALANWVWOLU-UHFFFAOYSA-N 496.969 3.407 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(CN3CCCCC3)nc3ccccc23)c1 11164575 NAQNVYUBPXUOTA-UHFFFAOYSA-N 453.568 3.118 0 40 JGAB CC(C)OC(=O)c1ccc(C[C@@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1 12324412 WEXJLPQYWLKCQB-ISKFKSNPSA-N 466.559 3.496 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1)Nc1ccc(F)cc1 12415082 ONAQZXZUXFBIIS-UHFFFAOYSA-N 487.456 3.491 0 40 JGAB O=C(CSc1nc2sccc2c(=O)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 12569048 ONJNGGAFICIPJA-UHFFFAOYSA-N 480.571 3.117 0 40 JGAB CCc1ccc([C@@H](NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2cccc(F)c2)cc1 12934322 KYGWJFMVXBXBFN-JOCHJYFZSA-N 452.530 3.353 0 40 JGAB CCCS(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083444 HGJGNUDMMFQHNE-KRWDZBQOSA-N 472.615 3.192 0 40 JGAB COc1ccc(OC)c([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)c1 13504087 OBWOVYAEDOKPCD-JOCHJYFZSA-N 454.550 3.496 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)OCc1ccccc1 13736025 WDXXMCKUXKAYFU-QZTJIDSGSA-N 495.420 3.267 0 40 JGAB CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1 13787173 FRYVNVXGOFXCFD-UHFFFAOYSA-N 466.007 3.289 0 40 JGAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 14122428 JDDZSFGEISPPQY-MRXNPFEDSA-N 457.943 3.467 0 40 JGAB O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 14252814 DTTCLLWYXDPGFA-UHFFFAOYSA-N 467.513 3.104 0 40 JGAB C[C@H]1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 15934652 AUBLOGHEGFHOGV-AWEZNQCLSA-N 477.410 3.338 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(F)cc1Br)CC2 19247633 GXWBKGJWYATMJQ-UHFFFAOYSA-N 452.276 3.347 0 40 JGAB CCOC(=O)[C@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F 19818572 LCGYPPLRVXSQOL-QFIPXVFZSA-N 484.471 3.096 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C2CCCCC2)cc1OC 20011384 DRBOVYUOVYXSKL-UHFFFAOYSA-N 464.559 3.483 0 40 JGAB Cc1c(NC(=O)C[C@H]2CCCCN2S(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 22732433 DLSDQGXRZNSUIX-GOSISDBHSA-N 474.608 3.118 0 40 JGAB O=C(CCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1cccc(F)c1 22914949 XHDLFMNCHKHOOK-UHFFFAOYSA-N 452.452 3.429 0 40 JGAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(Cc2cccs2)CC1 23736815 UJBAJMJYAWMGAL-UHFFFAOYSA-N 485.587 3.236 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cnc4ccccc4c3)c2c1 25155986 QQWWBHJJKLQUOL-UHFFFAOYSA-N 450.520 3.359 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)CC1 25784450 NBMCFPDBYXVNEN-LJQANCHMSA-N 490.633 3.046 0 40 JGAB CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cc2c(c(OC)c1)O[C@@H](C)C2 31322737 SVNKEBXYOSFRNM-KRWDZBQOSA-N 454.523 3.361 0 40 JGAB Cn1c(=O)n(CC(=O)Nc2ccccc2-c2ccccc2)c(=O)c2ccc(C(F)(F)F)nc21 31451227 QHBPROWQXUYXEH-UHFFFAOYSA-N 454.408 3.420 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cs1 32638579 KSJYCPGCFKRUKQ-QZTJIDSGSA-N 469.563 3.241 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 32865827 NSCMMVZTPFQYEI-UHFFFAOYSA-N 494.598 3.004 0 40 JGAB COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)N1CCCCC1 32984961 KWLYZXXBKCJZRM-UHFFFAOYSA-N 474.966 3.289 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 34872659 XPTKNNIMHPLWNL-ZWKOTPCHSA-N 499.589 3.089 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1 36614559 QCYZCGLNLBTHSY-UHFFFAOYSA-N 451.951 3.112 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)OCC(=O)N3CCC(C(N)=O)CC3)cc12 39211500 FYPBJEMCRYBXPW-UHFFFAOYSA-N 494.495 3.295 0 40 JGAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)N(C)c1ccccc1 39974824 JQHGEPMXBILXMW-CRAIPNDOSA-N 480.970 3.006 0 40 JGAB COc1cc(C(=O)NCc2cc(=O)n3nc(-c4cccc(C)c4)sc3n2)cc(OC)c1OC 41078187 ZVVMALIUWQXVPK-UHFFFAOYSA-N 466.519 3.082 0 40 JGAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)COc4ccccc4F)c3C)cc(=O)n2o1 41089650 UADPTPDDJSZQGV-UHFFFAOYSA-N 465.437 3.418 0 40 JGAB CCOc1ccc(C[C@H](CNC(=O)CCc2nc(-c3ccc(F)cc3)no2)C(=O)OC)cc1 48301828 KSRHOGJXWIFCMQ-GOSISDBHSA-N 455.486 3.355 0 40 JGAB CCCOc1c(Cl)cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC 57574333 APJVSZJXQKVAFX-UHFFFAOYSA-N 470.957 3.332 0 40 JGAB O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2cc(-c3ccco3)on2)CC1 58010140 PQYIPAUBBRBIGS-UHFFFAOYSA-N 458.359 3.265 0 40 JGAB Cn1cc(C(=O)NCC2CCN(C(=O)c3nc(-c4ccccc4)n4c3CCCCC4)CC2)cn1 58216364 GJPMYQOFOSNPBE-UHFFFAOYSA-N 460.582 3.292 0 40 JGAB COc1ccccc1-n1c(SCC(=O)Nc2nnc([C@@H]3CCCO3)o2)nnc1N1CCCCC1 62625998 FVDMBNCZEVVZMY-KRWDZBQOSA-N 485.570 3.232 0 40 JGAB CN(CC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1)S(=O)(=O)c1ccc2c(c1)OCCO2 69922430 CRZBETXORSVWEB-UHFFFAOYSA-N 478.530 3.260 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)cc1 90594086 ARVBSIDTPUHFER-UHFFFAOYSA-N 485.509 3.469 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)s4)CC3)O2)cc1 96036694 YIQIKQTUCOBFIB-QFIPXVFZSA-N 466.607 3.468 0 40 JGAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCCc4ccncc4)cc32)n1 96156403 HAMDPVUYPMILIM-JOCHJYFZSA-N 481.560 3.414 0 40 JGAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1CCC[C@H]21 100207827 UBAKJWQJJKFCMI-WBYLCXCBSA-N 459.399 3.276 0 40 JGAB CCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2ccccc21 100825472 IADUBNSNXAFDBS-VHXPQNKSSA-N 454.621 3.232 0 40 JGAB COc1cccc2c1O[C@@]1(C)C[C@H]2[C@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 100894068 QNXDJEHUOSULOY-LJHODMEESA-N 452.326 3.012 0 40 JGAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@H]43)n2)c(OC)c1 101262683 JMOCOVPCOCZJCJ-RTWAWAEBSA-N 476.493 3.371 0 40 JGAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 102167450 JFYUVRLYLYNOJF-JTDSTZFVSA-N 454.564 3.098 0 40 JGAB CC(C)n1[nH]cc/c1=N\C(=O)[C@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1N 103390715 PTEQNBOBCZDZDQ-XHWZUGJASA-N 454.581 3.157 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 108859092 OLZCFLHZKVFRNW-VUHPKUFZSA-N 466.575 3.098 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222420309 YCHPSNDGBXLDHE-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222629215 BRFNKGZYRLZQCA-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223860966 XKOMINLSYHWHAS-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 223866498 QEHGMKKDKHPVHF-INIZCTEOSA-N 499.054 3.163 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225104704 KEWMUNOOCMJILA-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225403900 IWAXYRBJIJFHEZ-KRWDZBQOSA-N 480.030 3.393 0 40 JGAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc(S(C)(=O)=O)cc1 225717706 WOWUXQXHXGHEJK-KRWDZBQOSA-N 468.622 3.477 0 40 JGAB COC(=O)C1CCN(CN2C(=O)[C@@]3(S[C@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 226756841 GJHXIKGLHYTJQO-CPJLOUKISA-N 483.565 3.336 0 40 JGAB O=C(CN1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1)NCCc1nc2ccccc2[nH]1 257231266 GFZIJHLFPNJHNM-RXFWQSSRSA-N 481.547 3.028 0 40 JGAB O[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 257343926 ZUZFNLKDCVGHDK-AREMUKBSSA-N 458.574 3.333 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)sc2c1CCC2 408629391 AIFPQOXEPFAOOA-UHFFFAOYSA-N 464.565 3.021 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)cc1 408650079 AMKKMLJTXLVJLE-GOSISDBHSA-N 468.506 3.187 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCCC1 408693485 WWKHTPDPPVJVHJ-DHZHZOJOSA-N 483.634 3.341 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1)c1ccc2c(c1)OCO2 408703714 GNBRRMKRQUBQFU-UHFFFAOYSA-N 450.582 3.011 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 409342065 DCSUDEHUFBTAHA-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 937814 WOXBXBJIOSPAIX-WUXMJOGZSA-N 475.592 3.015 0 40 JGAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2129311 KNPWQDOOEQHNJO-LFVRLGFBSA-N 490.512 3.438 0 40 JGAB biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc21 2319825 LLGYTLXTKQDECH-UHFFFAOYSA-N 493.944 3.023 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCCCC2)cc1 2644937 CFEAJSSVAWSEHU-UHFFFAOYSA-N 457.596 3.269 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1Br 6287972 GXVKZJUMHHZKFO-UHFFFAOYSA-N 463.401 3.336 0 40 JGAB CCCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6481459 VHNSIYRTZRHAQW-GOSISDBHSA-N 456.547 3.337 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 6501073 DRTXYSZTHGOJII-KRWDZBQOSA-N 457.600 3.315 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1 8623604 RSQWMTCAUDCXBO-HSZRJFAPSA-N 456.930 3.228 0 40 JGAB CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)ccc1c23 8715905 YNFMAGQBQVHIBR-UHFFFAOYSA-N 451.548 3.339 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 9220736 GCCMQQACOORWIH-UHFFFAOYSA-N 484.622 3.416 0 40 JGAB COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@]12C(=O)N(Cc1c(F)cccc1Cl)c1ccccc12 9308017 YFEZRQDOWZIICP-HSZRJFAPSA-N 468.872 3.079 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 9335733 HKLQMEVZLFOAOF-JLHYYAGUSA-N 495.601 3.267 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2)cc1 9356082 UHAANEYIAAJCPG-UHFFFAOYSA-N 450.520 3.239 0 40 JGAB O=c1oc2ccc(Br)cc2cc1-c1ccc(S(=O)(=O)N2CCOCC2)s1 9373298 BCEUFJJEULCPMO-UHFFFAOYSA-N 456.339 3.305 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 9382370 OVGXKHJIVYPAPE-UHFFFAOYSA-N 497.964 3.087 0 40 JGAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc(OC)c1OC 9446327 WJWVXNZUQJHQOX-NRFANRHFSA-N 473.913 3.307 0 40 JGAB Cc1cc2nnc(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2c2ccccc12 9509397 NGCRSSJUQCMZFG-UHFFFAOYSA-N 482.587 3.187 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 9576050 SEKORNNIMITIDM-UHFFFAOYSA-N 498.586 3.023 0 40 JGAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9661894 MOQDUQMRCPIVBP-UHFFFAOYSA-N 478.954 3.269 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1C 9713560 QLSGYAZKQUSMRD-FQEVSTJZSA-N 470.620 3.289 0 40 JGAB CCc1cccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2N2CCOCC2)c1 9724308 JTMOFRFBNXHGIR-UHFFFAOYSA-N 476.606 3.395 0 40 JGAB O=C([C@@H]1CN(C(=O)c2csc(-c3ccc(F)cc3)n2)c2ccccc2O1)N1CCOCC1 9781953 IKLIPALFSBGQIX-FQEVSTJZSA-N 453.495 3.216 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc4c(c3)CCCC4)n2)cc1 9844799 GBPPPFOJHAUDST-UHFFFAOYSA-N 453.564 3.166 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cc2c(s1)CCCCCC2 9992467 QSAZFHGHFREVIU-UHFFFAOYSA-N 454.639 3.420 0 40 JGAB CCOc1ccc2nc(N3CCN(C(=O)CS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1 10166296 CMDKDVOVCNUCTL-UHFFFAOYSA-N 459.593 3.126 0 40 JGAB O=C(NCCSCc1cccs1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10228997 IDXOFKKDKUIPHF-UHFFFAOYSA-N 470.546 3.471 0 40 JGAB Cc1cc(Br)c(NC(=O)Cn2nc3n(c2=O)CCCCC3)c(Br)c1 11049501 LDPSATWWAFQOFP-UHFFFAOYSA-N 458.154 3.243 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)NC1CCCCC1 11291892 XZJXVNWCSLJZNR-QGZVFWFLSA-N 466.600 3.254 0 40 JGAB CC(=O)[C@@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@@]1(O)C(F)(F)F 12377591 AYGNXWODYGPIQA-SUMDDJOVSA-N 450.442 3.411 0 40 JGAB CC(C)CCNC(=O)[C@H](CC(C)C)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N 12472382 XRGBPBUGCMAJHB-SFHVURJKSA-N 473.643 3.086 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)C[C@@H](C)O1 12517143 YTIVMTPRAFEDKV-HDICACEKSA-N 478.014 3.100 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@@H](C(=O)NC1CCCC1)c1cccs1 12641252 CNAHVQYCTMDQHU-OAQYLSRUSA-N 454.596 3.331 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12797821 YTEUIUJKRSTEIW-LJQANCHMSA-N 465.934 3.398 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2cccc(OC)c2)N2CCCC2)C(C)C)cc1 12798340 SGEAJLPIEBKNQS-RPWUZVMVSA-N 453.583 3.412 0 40 JGAB NC(=O)CCc1nn(CN2CCC(CCc3ccccc3)CC2)c(=S)n1C[C@H]1CCCO1 12908552 SPBIAQAMJVOPDQ-OAQYLSRUSA-N 457.644 3.313 0 40 JGAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 12998795 JEMMDMLLRPICTJ-UHFFFAOYSA-N 475.577 3.344 0 40 JGAB C[C@H](c1ccccc1)n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O 13129238 KBPRCQGQFVVXJT-MRXNPFEDSA-N 494.598 3.384 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCN1CCC(C)CC1 13675546 JHCHMXGWGCNJEM-UHFFFAOYSA-N 451.633 3.112 0 40 JGAB O=C(N[C@@H]1CCSc2c(F)cccc21)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14199417 NREIEIFDXBFLBK-KBXCAEBGSA-N 459.568 3.340 0 40 JGAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 15176735 ZLXGPIMNAHQVPD-UHFFFAOYSA-N 478.368 3.269 0 40 JGAB O=C(COc1ccc(OCC(=O)NC(=S)Nc2ccccc2)cc1)NC(=S)Nc1ccccc1 16489846 NMUGAESWVCBXDH-UHFFFAOYSA-N 494.598 3.471 0 40 JGAB COc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)n1 16620383 WJYFNFBZVBHVFY-INIZCTEOSA-N 496.955 3.455 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(OC)cc1 16678316 OEEMHDITGWZYHX-UHFFFAOYSA-N 485.528 3.073 0 40 JGAB CC(=O)N(c1nc(COC(=O)c2ccc(CCNS(C)(=O)=O)s2)cs1)c1ccccc1F 17248362 JNOVPVFJOKOKAF-UHFFFAOYSA-N 497.595 3.477 0 40 JGAB Cc1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 18061697 OJBLFMKARFKVIR-HDICACEKSA-N 482.606 3.403 0 40 JGAB COC(=O)CSc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)CN(C)CC4 20358245 RLDAZAZJLGZPJE-UHFFFAOYSA-N 475.983 3.001 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C 21348296 VVJAHYTWUYRLSN-DBXWQHBBSA-N 450.601 3.410 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)N3CCN(Cc4ccccc4)CC3)cs2)c1 22699199 UMYCHMMJEHYLTA-UHFFFAOYSA-N 480.590 3.300 0 40 JGAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1C(=O)NC1CCCC1 22801327 RPKJRCFXCWQPEJ-UHFFFAOYSA-N 462.594 3.050 0 40 JGAB Cc1cc2nc(N(CCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)sc2cc1C 22998768 HTGXXNZBRITDMZ-OAQYLSRUSA-N 453.564 3.418 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)C1 29570492 ZCXHYZYBNCWBOT-KRWDZBQOSA-N 453.568 3.449 0 40 JGAB COc1ccc([C@@H](CNC(=O)CSc2nnnn2Cc2ccccc2)N2CCCCC2)cc1 29799933 BIABUOHWMLVEPK-JOCHJYFZSA-N 466.611 3.166 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 31065134 MJFIMSTXYSVPPN-CYBMUJFWSA-N 466.412 3.257 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)N1CCC[C@@H]1c1cccs1 32759629 PAHWKSAFUZYTQW-YKSBVNFPSA-N 463.607 3.387 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1 33786326 ZWYXMFHOQWTLBG-UHFFFAOYSA-N 452.532 3.323 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C 34868548 XSHNUZXMHHGPNE-UTKZUKDTSA-N 477.602 3.430 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1 40135106 DYEAIADGLNJFFR-QGZVFWFLSA-N 458.559 3.282 0 40 JGAB COC(=O)CN(Cc1ccccc1)C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 40150627 AIHPPUPXXHPTHS-OALUTQOASA-N 488.606 3.177 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[nH]c(=O)c21 40399770 CQQYMKRERZWCLL-ZDUSSCGKSA-N 457.849 3.379 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1 57492299 GXHPSMQXZPBFIG-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB COc1cccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)c1 59489664 XJXPGTUBKUPANF-INIZCTEOSA-N 493.632 3.493 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59942107 NOEHZDFRTZYADQ-UHFFFAOYSA-N 498.557 3.320 0 40 JGAB CCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)Nc1cccc(N2CCCC2)c1 72230293 XUTZEBZPNGPXLZ-FKEBYFGASA-N 487.670 3.236 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1 96124620 AQBAIIFXTGZNHW-UHFFFAOYSA-N 462.638 3.341 0 40 JGAB CCOc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OCC 96287205 AEYGDUYUOLYCLB-JOCHJYFZSA-N 469.557 3.115 0 40 JGAB COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(C)ccc21 100872340 GKHLFUTWASCCCB-FCQUAONHSA-N 459.593 3.183 0 40 JGAB CCOc1ccc([C@H]2C/C(=C3/C(=O)NC(=O)N(CCC4=CCCCC4)C3=O)NN2C(C)=O)cc1 101382032 RKEVMSMBJNDLQD-JBCNATCCSA-N 466.538 3.106 0 40 JGAB O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 101618792 ZTZXGFOVUDNMPI-SZPZYZBQSA-N 459.594 3.379 0 40 JGAB COc1cc([C@H]2c3cc4c(cc3[C@H](SC(=N)N)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 104350561 OKOOFGIQRHLYNJ-WXOSOQMESA-N 472.519 3.044 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@H]4C2=O)cc1 208192700 AXVILVMEOGQDNB-ZZABYZCGSA-N 459.546 3.069 0 40 JGAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222749369 NXQUFNSHOFETOU-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224626332 FBZNYDIXEZBVHR-RUZDIDTESA-N 495.645 3.446 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224659830 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0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 408655572 HPBPVCWHIJIPQA-RXVVDRJESA-N 466.534 3.417 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 408658348 QZSHVHZLAKIYIH-OAHLLOKOSA-N 478.332 3.285 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 409073741 IFTPQDWBTXFZMY-CRRKTRLDSA-N 470.503 3.311 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(I)c1OC 409137291 WOVKJQZAFDKPAA-UKTHLTGXSA-N 463.293 3.381 0 40 JGAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2 519122181 GQWDJURELISLLA-HNNXBMFYSA-N 474.535 3.280 0 40 JGAB O=C(c1ccc(S(=O)(=O)c2ccccc2)o1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 526052223 GBBOHBFRVZHIBT-SFHVURJKSA-N 477.535 3.081 0 40 JGAB O=C([C@@H]1CN(Cc2ncc(C(F)(F)F)[nH]2)CC12CCOCC2)N1CCCC(F)(F)CC1 585101925 KCGAPSVGUNXKNY-AWEZNQCLSA-N 450.452 3.305 0 40 JGAB COC(=O)C[C@H](c1cc2cc(C)ccc2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418759 ZTMSUVZXZBNVKM-GOSISDBHSA-N 462.506 3.085 0 40 JGAB COCCOc1ccccc1N1CCN(C(=O)C2(OCc3ccccc3)CCOCC2)CC1 622434447 GODYAYGAZZWTNH-UHFFFAOYSA-N 454.567 3.126 0 40 JGAB CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(Br)cc3)nn2c1=O 717765 ZRSCXSXWBGAQHA-UHFFFAOYSA-N 454.375 3.337 0 40 JGAB CCOC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1OC 1133704 FJBCVSOIFDMVJJ-YBEGLDIGSA-N 475.295 3.497 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1 1370682 LFRJUZXZVRRUDY-UHFFFAOYSA-N 485.566 3.412 0 40 JGAB COc1ccc([C@H](CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1 2088492 MUARERDHVRGEPX-SFHVURJKSA-N 476.455 3.241 0 40 JGAB Cc1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 2654829 IXYJRUXSLOBVGF-UHFFFAOYSA-N 474.473 3.125 0 40 JGAB COc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)NC2=S)cc1 8399634 ZWQLXTZDNXGYAC-DHDCSXOGSA-N 463.309 3.183 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1C 8442156 RCERJEZRWSEORA-UHFFFAOYSA-N 495.605 3.214 0 40 JGAB COc1ccc([C@@H]2[C@H](O)/C(=C3\C=Nc4ccccc43)NN2C(=O)CN(C)Cc2ccco2)cc1 8753833 UZVHQXIEAUADDQ-NEKFIPORSA-N 458.518 3.296 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCCCC4)cc3)CC2)cc1 8762329 PAPSLERUGDNRIN-UHFFFAOYSA-N 471.623 3.218 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)N1CCN(C(=O)C2CC2)CC1 8778907 QHVXRDNBNUIMSC-UHFFFAOYSA-N 496.416 3.418 0 40 JGAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9056718 VTOVQNZQMSHVDC-NRFANRHFSA-N 455.470 3.144 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c1 9139907 LIIMSEKJLZCZKW-UHFFFAOYSA-N 457.537 3.199 0 40 JGAB O=C(COc1ccc(Br)cc1)NNC(=O)N1CCC(OCc2ccccc2)CC1 9216675 CJSHJIAXKAGAHI-UHFFFAOYSA-N 462.344 3.250 0 40 JGAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 9263175 BQPOUNVBZIXAOO-HNNXBMFYSA-N 478.578 3.255 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 9378729 AHRRYFCZSBGLDD-JOCHJYFZSA-N 474.627 3.087 0 40 JGAB O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 9382969 FMUYNXUBRRMJCO-UHFFFAOYSA-N 479.997 3.364 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)[C@@H]1C=CS(=O)(=O)C1 9415671 ALIBGAOZBQDHQM-HXUWFJFHSA-N 495.022 3.472 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C 9438626 BMUYIFUQNWSCCD-FXAWDEMLSA-N 466.600 3.112 0 40 JGAB CCn1c(S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9467106 RIQFQNKOMDEDET-HOTGVXAUSA-N 460.625 3.322 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1c[nH]c2ccccc12 9492342 SLYFUYFOBBPMST-INIZCTEOSA-N 481.603 3.119 0 40 JGAB Cc1ccc(NC(=O)C2=NNC(=O)CC2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 9540459 BZQPEDTVZLXVKO-UHFFFAOYSA-N 468.507 3.315 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C)no1 9585041 ZWHKMVJVLKJFLM-UHFFFAOYSA-N 491.591 3.279 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)sc(C)c1C 9596661 VWMCBYBTHUBLOC-SFHVURJKSA-N 464.609 3.169 0 40 JGAB C[C@H]1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12 9831331 ZXGYQCVRHSIEJB-IBGZPJMESA-N 490.583 3.155 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)o2)cc1OC 10220602 RZUULJUYWGTFPS-LBPRGKRZSA-N 498.970 3.261 0 40 JGAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12761478 PJVRQDKOVWUYDX-QGZVFWFLSA-N 474.888 3.195 0 40 JGAB O=C([C@@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12809272 HYNZCYMSJSRSGO-HNNXBMFYSA-N 455.363 3.078 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3cccs3)n[nH]2)cc1 12854722 UCNHEFHCWMXJPS-GFCCVEGCSA-N 451.599 3.339 0 40 JGAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NCC1(N2CCOCC2)CCCCC1 12908979 CXGFQYUGAUPGFJ-UHFFFAOYSA-N 494.459 3.478 0 40 JGAB COc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1S(=O)(=O)N(C)C 12910665 SJNOTOFVPHDKJL-UHFFFAOYSA-N 472.542 3.401 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 12938704 IOHFTVNGYYGWJU-NVXWUHKLSA-N 458.356 3.422 0 40 JGAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1 12973002 ZFKRWFPEMTXHGS-CYBMUJFWSA-N 458.403 3.288 0 40 JGAB CNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 12995217 FIMAAXDXHWIQFS-UHFFFAOYSA-N 480.428 3.273 0 40 JGAB C[C@H]1c2cccn2CCN1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13004089 PPPIKFNHUMOAMQ-INIZCTEOSA-N 450.992 3.331 0 40 JGAB CC(=O)N1C[C@H](C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@@H]2CCCO2)Oc2ccccc21 13110126 PIYXLCSKYLMWQN-GBXCKJPGSA-N 465.550 3.064 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2cc(NC(C)=O)ccc2OC)cc1 15391260 NFTHOHLJUSXQFL-SFHVURJKSA-N 475.567 3.234 0 40 JGAB O=C(CN[C@H](Cc1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15487593 IDMFNKDZTMXNOX-AREMUKBSSA-N 477.630 3.234 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16000239 QXJCLJRQEOEYMA-UAKAABGRSA-N 480.362 3.497 0 40 JGAB Cc1ccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1C 18267723 DLGWSRQBGWZVAQ-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19826578 XXKBMKYLKABUKP-ZEQKJWHPSA-N 499.619 3.222 0 40 JGAB Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1 20232865 LBOSUGKEELXAMA-MOHJPFBDSA-N 460.578 3.096 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCCN2CCc3ccccc32)CC1 20450936 SAHBLTNQDSARKH-UHFFFAOYSA-N 455.624 3.106 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22766735 KOBAKLLCYPEEML-OAQYLSRUSA-N 463.559 3.009 0 40 JGAB CCOc1cc(CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc(Br)c1OC 22791380 XXVKSNXITHCHJP-HDICACEKSA-N 482.463 3.479 0 40 JGAB C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22852800 MLIUCZJMQKAQOK-BWKNWUBXSA-N 476.646 3.428 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)cc1 23762168 ATNWYJXIGFIDEU-KPKJPENVSA-N 477.605 3.170 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc2c1OCCO2 23908525 GVZOUXDGLAJHLC-VOTSOKGWSA-N 451.548 3.434 0 40 JGAB CN1C(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc2C1=O 24021081 QHAPABHLSIXGTQ-UHFFFAOYSA-N 496.372 3.259 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 26687230 UNPSQDSYWOQREU-FCQUAONHSA-N 466.522 3.121 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 33305013 MWSABHUMIWOIME-VHXPQNKSSA-N 496.548 3.211 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O 35425087 AYHHBFYEQGJUIA-UHFFFAOYSA-N 469.457 3.262 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 35570570 BOLKVSLVEMZMNP-UHFFFAOYSA-N 474.652 3.047 0 40 JGAB Cc1cc(NC(=O)CSc2ccc(Br)cc2C)n([C@H]2CCS(=O)(=O)C2)n1 36397599 QREJLYOJGQGSTN-AWEZNQCLSA-N 458.403 3.353 0 40 JGAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCCC1 36569316 MWIJQZLSOWGDFC-LMDPOFIKSA-N 484.062 3.332 0 40 JGAB Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1F 40477154 RTEDJQWKWVLGAB-UHFFFAOYSA-N 460.391 3.141 0 40 JGAB NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)[C@@H](F)C(F)(F)F)cc1 48331847 VOQCJKUSVDONMF-ZDUSSCGKSA-N 478.392 3.007 0 40 JGAB COc1cc(-c2noc(Cn3ncn4nc(-c5cc(C)ccc5C)cc4c3=O)n2)cc(OC)c1OC 49004354 IVVCVGYDXWFJQG-UHFFFAOYSA-N 488.504 3.299 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415665 SIJKZCMYJHMWMZ-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(Nc3ccc(F)c(C)c3)nc(C)cc1=O)OCO2 57507862 MFBDJDKENGIRKV-UHFFFAOYSA-N 452.442 3.313 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1 89984864 LWPHEWAQYSAXRC-UHFFFAOYSA-N 452.532 3.163 0 40 JGAB O=C(NC[C@@]1(O)CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 90611606 WQLUEWXLGLCETE-HHHXNRCGSA-N 489.597 3.316 0 40 JGAB C[C@@H](C(=O)O[C@H](C)CN1CCN(C(=O)[C@H](C)n2cnc3ccccc32)CC1)n1cnc2ccccc21 106802910 BUXWLKOGUWFXNN-HKBOAZHASA-N 488.592 3.284 0 40 JGAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)c1 143116410 XXANIGHQYSQEKB-CQSZACIVSA-N 453.524 3.044 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222955832 NUMNRZXIBKHIDD-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1OC 223175696 CGQQYMNMAAWNHC-XMMPIXPASA-N 494.563 3.134 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223587618 LTAQJBNDUFCRGE-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1cc(C)ccc1C 224047463 JNNYBQAKRIBQRY-UHFFFAOYSA-N 460.596 3.224 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224195699 UIWZHKTXAZBGHB-FQEVSTJZSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224753238 XLEPFSAYCHZQGY-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224825620 XGNIKRSKPINHSN-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225844172 ZPTWDOYEYCYJQB-LBPRGKRZSA-N 482.971 3.198 0 40 JGAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260723655 HGSDVANNXGLYNK-OAQYLSRUSA-N 473.639 3.483 0 40 JGAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 260836559 QVQAMGFYSNUUQP-OXQOHEQNSA-N 462.568 3.279 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 261002460 RYJZFUBMPAFWDD-LJQANCHMSA-N 489.638 3.102 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659072 LUOUWYIUHLVEKV-RJYYBVGHSA-N 466.456 3.243 0 40 JGAB COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1OC 408713523 FSVSVAAXIJIBTG-UHFFFAOYSA-N 470.547 3.486 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)CC1 409026803 YTBAOLONAYLVHW-UHFFFAOYSA-N 474.579 3.001 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3OC)C2)cc1Cl 409393836 YPXANUWZYUMQOL-MRXNPFEDSA-N 452.960 3.074 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cn(CC)nc3C)CCO2)C1=O 643557267 RJBFGMSAKHQDQW-AREMUKBSSA-N 468.598 3.077 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931268 IEIZGYHXQDLGOE-UHFFFAOYSA-N 487.607 3.006 0 40 JGAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2133053 QUHKWINMBGJWEO-SPLOXXLWSA-N 464.474 3.176 0 40 JGAB biogenic O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)cn1 3272526 FXCRBZQDCQZUFJ-UHFFFAOYSA-N 465.959 3.024 0 40 JGAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(OC)cc3OC)[nH]c2c1 6134758 MYLSYKYGVRLKLD-UHFFFAOYSA-N 478.596 3.389 0 40 JGAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccccc1 6198467 FELPIKMQERLJIT-UHFFFAOYSA-N 466.607 3.128 0 40 JGAB O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)c3ccc(F)cc3)C1)C2)c1ccc2c(c1)OCO2 8300353 CXJCGEOWNHBYON-MAUKXSAKSA-N 475.476 3.228 0 40 JGAB biogenic,in-vitro Cc1cccc(N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1 8721170 DUHLJXPKIALSNJ-MHZLTWQESA-N 456.546 3.264 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1OC 8851775 QWUROPJOYUJTKF-UHFFFAOYSA-N 460.577 3.216 0 40 JGAB C[C@@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(C(N)=O)cc1 8923940 SXVQXLOGYHARNP-CQSZACIVSA-N 468.583 3.087 0 40 JGAB COc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c1 8927303 PLXNWQXPSZQNTH-QGZVFWFLSA-N 463.442 3.286 0 40 JGAB CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)CCCC1 9033924 CFWDJJGYLRUXCE-WSTZPKSXSA-N 460.596 3.309 0 40 JGAB biogenic Cc1cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c(C)s1 9056711 BYEWEHMEZAWXJC-UHFFFAOYSA-N 479.605 3.411 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2=O)c1 9095603 FIEHBKIIHBZOHP-QGZVFWFLSA-N 471.579 3.298 0 40 JGAB N=C(Nc1cccc(Cl)c1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1 9287043 XMMGOWYJEDMODQ-UHFFFAOYSA-N 453.919 3.150 0 40 JGAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2 9612424 LUAUMJVQSIIFFX-UHFFFAOYSA-N 488.528 3.002 0 40 JGAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(F)cc1Cl 9633117 IXHZXFFEQUWYDC-ZDUSSCGKSA-N 464.902 3.481 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713529 YPIPLYJVGUKYME-LMKMVOKYSA-N 478.574 3.478 0 40 JGAB CCOc1ccc(NC(=O)CN2CCc3sccc3[C@H]2C)cc1S(=O)(=O)N1CCCC1 9723826 ZRJOUNOEMVPEIU-MRXNPFEDSA-N 463.625 3.489 0 40 JGAB CC(=O)NCCCc1ccc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1 9779626 RNIXOWWGTKEUOX-XMMPIXPASA-N 452.532 3.110 0 40 JGAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 9868922 QDLAHAZDZAYDLM-LPHOPBHVSA-N 468.604 3.332 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1Cc3ccccc3C[C@H]1C(=O)OC)n2CC 9966706 BJMOWNCDFOERMS-NRFANRHFSA-N 481.574 3.452 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1 10187196 KYEWFSULTOGTEG-ZYHUDNBSSA-N 488.056 3.479 0 40 JGAB Cc1cnc(NC(=O)CCNS(=O)(=O)c2cc(Br)ccc2Br)s1 10556085 YANPWEDJUVBOMF-UHFFFAOYSA-N 483.207 3.284 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1 11317941 QNZRMTILODCEGD-QGZVFWFLSA-N 480.542 3.377 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2nn(-c3ccccc3)cc2-c2ccc(OC)c(OC)c2)CC1 11332088 SGUGMZVOQWMFOR-UHFFFAOYSA-N 464.522 3.471 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)c1 11758541 LPBDVSPWXYTTJE-UHFFFAOYSA-N 451.487 3.098 0 40 JGAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c2cccs2)cc1 12785262 CQMHKNHZNMTYSG-DHLKQENFSA-N 477.542 3.458 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12881694 UWMYAXAZQKZYFI-RHSMWYFYSA-N 492.867 3.104 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13151118 KLQAUYADWJRUER-NRFANRHFSA-N 490.626 3.392 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)Nc1cccc(Cl)c1 13683522 OERHYOUBBJGTQU-RBUKOAKNSA-N 464.012 3.092 0 40 JGAB Cc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 13941734 PRHODISPQVIGFD-LJQANCHMSA-N 455.580 3.407 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(CN(c2ccc(C)cc2)S(C)(=O)=O)n1C 15019653 BYMUKTKZPLUSST-UHFFFAOYSA-N 489.623 3.138 0 40 JGAB COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O 15219774 WEIYXEFMCIRZHC-UMCFOFDKSA-N 479.577 3.192 0 40 JGAB endogenous,in-man O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1 15303561 IQHSMWFULVSKCF-IMBSWCNGSA-N 462.509 3.336 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(c2ccccc2F)CC1 16043468 PFQXCCCJQYYSCC-UHFFFAOYSA-N 474.602 3.069 0 40 JGAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 16277202 GLGLYIUPMBFQSB-UHFFFAOYSA-N 466.391 3.137 0 40 JGAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 19597509 LASMSRRTAHANNY-UHFFFAOYSA-N 470.469 3.013 0 40 JGAB COc1cccc(OCCOC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 19938646 MLPRAZPASHSJOJ-HXUWFJFHSA-N 454.489 3.293 0 40 JGAB O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 19943186 NNQZDQHHOFQFSE-UHFFFAOYSA-N 475.614 3.392 0 40 JGAB CSc1nsc(S[C@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)n1 20198331 FLSREDJLYKGQRQ-HNNXBMFYSA-N 466.635 3.057 0 40 JGAB CCOc1ccc(-c2noc(Cn3ncn4nc(-c5ccc(OC)cc5)cc4c3=O)n2)cc1OC 21730539 RUZASZLMGUPILS-UHFFFAOYSA-N 474.477 3.072 0 40 JGAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)C[C@H](C)O1 22297898 CPGUXYZYRIRXKD-GJZGRUSLSA-N 480.546 3.394 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)CC1 22610294 SIXONOYVGMVULR-LBPRGKRZSA-N 450.326 3.378 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ccccc2O)CC1)Nc1ccc(OC(F)(F)F)cc1 23649298 QHURUVICXRBOAM-UHFFFAOYSA-N 451.445 3.006 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 23873203 PKIISCUNDRVFRB-DEOSSOPVSA-N 471.623 3.055 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24528819 GLSSUDIGTJOVMX-UHFFFAOYSA-N 491.555 3.129 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c1 24701428 NYZOSCHRSWLRSJ-UHFFFAOYSA-N 479.002 3.256 0 40 JGAB CCOc1cccc(COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC(F)F 24839605 MOVYSJPBUBKDBH-UHFFFAOYSA-N 471.478 3.065 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 24979208 ZITJNUJVTWGPGX-XMMPIXPASA-N 452.514 3.368 0 40 JGAB O=C(Cc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 29137146 BCQCNZGFYNINJT-UHFFFAOYSA-N 470.572 3.448 0 40 JGAB CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(c3ccccn3)CC2)C[C@H]1C(C)C 30881627 UWQSRTDURURJND-VABKMULXSA-N 476.687 3.304 0 40 JGAB biogenic,in-vitro CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 31066022 RYJCDCSPHWIFPZ-SFHVURJKSA-N 454.523 3.363 0 40 JGAB CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(Br)c(C)c1)c(=O)c(=O)n2CC 32672136 BBCAVYCTJDRHFM-UHFFFAOYSA-N 488.338 3.069 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)ccc1NC(=O)c1cccnc1 32833735 PPZCQKPBRLGHBH-UHFFFAOYSA-N 452.492 3.028 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1CCc2sccc2[C@@H]1c1cccs1 32858049 MWDGEYZNOJJCRI-RCDICMHDSA-N 473.645 3.382 0 40 JGAB COc1cc(CN(Cc2cccs2)c2nc(NCCO)c3ncn(C)c3n2)cc(OC)c1OC 35681891 WDRHHEJWDJZJNX-UHFFFAOYSA-N 484.582 3.062 0 40 JGAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)O)c4ccccc34)N(CC(=O)OC)C2=S)cc1 39556792 LKVREOZHBAJGNM-MTJSOVHGSA-N 493.541 3.272 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(OC)c1OC 44847053 GDHGBBDOXDLBRA-UHFFFAOYSA-N 497.013 3.224 0 40 JGAB NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)[C@H](F)C(F)(F)F)cc1 48331846 VOQCJKUSVDONMF-CYBMUJFWSA-N 478.392 3.007 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607026 LDQBJQDSUHUGRG-QHCPKHFHSA-N 458.566 3.458 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1 67219292 YKYRMJZBHXTRRT-UHFFFAOYSA-N 472.436 3.193 0 40 JGAB Cn1nnnc1Sc1ccc(Br)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1 84307122 LHKDVPYZAIWHJS-UHFFFAOYSA-N 491.371 3.208 0 40 JGAB COc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 100749164 DVDDMVOTBCDRPJ-KPHUOKFYSA-N 470.784 3.402 0 40 JGAB CCOc1cccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 216260936 MCPPACAJZKZXEK-UHFFFAOYSA-N 482.558 3.368 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223607968 UVYRLXZTRBOJHR-FQEVSTJZSA-N 473.639 3.438 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224326556 WHMMHWPWMWDBJU-LJQANCHMSA-N 483.993 3.189 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224540295 PMEURWFNTXXKSR-QFIPXVFZSA-N 495.592 3.310 0 40 JGAB Cc1nccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224618230 MPJYRIJOLWLXTJ-UHFFFAOYSA-N 488.982 3.416 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225026193 SSKKUMNZVYREKP-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225066015 YBMDSZSSOUWTRX-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225071244 ZRKGPIPJRQSPCZ-RTBURBONSA-N 477.602 3.232 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225173057 RVQVONSXZZYKOG-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1NS(C)(=O)=O 225421386 JPHUHWQNFFJJAQ-NHCUHLMSSA-N 471.608 3.286 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3ccnc3C)CC2)cc1 225478379 JQGSAYDFSBUZOG-UHFFFAOYSA-N 452.580 3.206 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225577909 ZRBNZYXELOWAFO-SNJCGAMXSA-N 467.610 3.358 0 40 JGAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 226000699 GSPNIZAXRYOYAJ-UHFFFAOYSA-N 493.651 3.174 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC(C)(C)C)c3ccccn3)[C@H]4C2=O)c(C)c1 245227660 RQHOGDPJEYEWKI-QPOROTQDSA-N 489.572 3.184 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CCn3ccnc3C(C)C)CC2)cn1 257229822 FZPINSXQEQBQRW-JOCHJYFZSA-N 452.603 3.429 0 40 JGAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)Cn4c(=O)n(C)c5ccccc54)C3)o2)c1 257334340 YFLZJHRAUFFKFE-LJQANCHMSA-N 460.534 3.334 0 40 JGAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1C 408580430 QQIRTKHLMHJQRX-OAQYLSRUSA-N 489.576 3.077 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(NC(C)=O)c1 408638220 PTGRGJGJDBDXAN-UHFFFAOYSA-N 453.524 3.441 0 40 JGAB O[C@H]1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@]1(O)COc1cccc(Cl)c1 585281658 OCFZYTHEWIXRFJ-DQEYMECFSA-N 471.985 3.382 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1ccc3c(c1)OCCO3)C2 1549174775 QPCFJSJLXZLHSN-RUZDIDTESA-N 475.589 3.283 0 40 JGAB CC(=O)N1CCC(CC(=O)NCCn2ccc3ccccc32)(N2Cc3ccccc3C2=O)CC1 1565525021 XAFIVZYWUVOXIJ-UHFFFAOYSA-N 458.562 3.185 0 40 JGAB CNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C)c1C 1328349 DWPNGGNACPVFGX-UHFFFAOYSA-N 485.635 3.174 0 40 JGAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3538459 KIABXJYMYODHNE-UHFFFAOYSA-N 454.523 3.366 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 3552026 RUQATGCORHELSV-VMPITWQZSA-N 450.944 3.330 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1OC 8594280 RCFMAKGAVNOGPN-UHFFFAOYSA-N 482.562 3.307 0 40 JGAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCCc1ccccc1 8595144 QLUQFBXDPLORTL-AREMUKBSSA-N 475.545 3.464 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 8721831 OTZHHCZVNOUKBI-CBIIRDDDSA-N 495.601 3.245 0 40 JGAB CCn1c(CSc2nnc(Cc3csc(C)n3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 8965670 FDJISEDOOGFYRT-UHFFFAOYSA-N 478.625 3.338 0 40 JGAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NC[C@@H]2CCCO2)cc1 9238453 LUTTXMKSUXRNEA-PCCBWWKXSA-N 465.579 3.398 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2C)cc1 9283840 DRZDMUITNVYVMO-NSHDSACASA-N 479.484 3.144 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569054 JWNMGTVPUSHQTJ-UHFFFAOYSA-N 455.927 3.417 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1Br 9632551 TZTMQCSOPZYKOF-UHFFFAOYSA-N 481.368 3.338 0 40 JGAB CCCn1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)nc2ccccc21 9670108 VINMICPUXYCESE-IRXDYDNUSA-N 456.568 3.497 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(OCc2cscn2)cc1 9749715 GYGAOOBQMWZOOC-UHFFFAOYSA-N 466.563 3.269 0 40 JGAB O=C(c1ccccc1OCCOc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9780475 BXDJQAPSYHXKAP-UHFFFAOYSA-N 480.586 3.432 0 40 JGAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1nc(CC(N)=O)cs1 9910172 DXJVTLJFESTUIJ-LLVKDONJSA-N 485.616 3.396 0 40 JGAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1 9913657 VQYWDKBZMHYKAN-UHFFFAOYSA-N 450.582 3.317 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 10027260 VCGTXTMUQZHOSR-UHFFFAOYSA-N 457.531 3.118 0 40 JGAB Cc1cccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 10366012 PIEUOXONPMXLHG-SFHVURJKSA-N 460.552 3.119 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 12350157 IIFMJGKUWDHNOP-VOMPUTFMSA-N 484.961 3.166 0 40 JGAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12563167 WVPUURAPDOYNSE-SIKLNZKXSA-N 490.025 3.117 0 40 JGAB CCCn1c(=O)n(CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c2ccccc21 12917998 VYEQQYLHWACYRL-UHFFFAOYSA-N 473.371 3.381 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1F 12938244 OLUOCQSXAJKRTO-HNNXBMFYSA-N 480.533 3.404 0 40 JGAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13085191 ICIPMNSNKNTMGD-NRFANRHFSA-N 460.937 3.339 0 40 JGAB COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc(Cl)c1OC 13139311 AUXAKXZMHLRXOA-UHFFFAOYSA-N 498.985 3.418 0 40 JGAB COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501669 KHVWEMGEIQSTCX-UHFFFAOYSA-N 484.553 3.355 0 40 JGAB COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)c(OC)c1 13581861 LSGUCOOYSOQCBA-UHFFFAOYSA-N 470.547 3.486 0 40 JGAB C[C@@H](O)Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2ccc(Br)cc2c1=O 14095618 YVSXXMUDJOYCLM-GFCCVEGCSA-N 491.363 3.286 0 40 JGAB Cc1nn([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 14185169 BFCSKSNWBGPQMR-INIZCTEOSA-N 468.535 3.180 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc3ccccc3oc2=O)c2ccco2)cc1 15781151 SLXCRCGIIYSNGV-OAQYLSRUSA-N 453.472 3.340 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)cc1 15941400 PCTJQHDTEOUJJZ-UHFFFAOYSA-N 479.396 3.411 0 40 JGAB CCOC(=O)NCC[C@]1([C@]2(CCNC(=O)OCC)C(=O)Nc3ccccc32)C(=O)Nc2ccccc21 16923137 WGZOELGURRQRLJ-WMPKNSHKSA-N 494.548 3.039 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc4c(c3)OCCO4)c12 16993117 YEGPMSWBQQGUBH-INIZCTEOSA-N 494.529 3.383 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(N2CCCC2=O)c1 18081566 MOMVWMCLWHPBOW-UHFFFAOYSA-N 457.552 3.249 0 40 JGAB COc1ccc2cc(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19824586 JRZOGBCHDOQDNX-UHFFFAOYSA-N 480.634 3.136 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20024621 HWHVAYKKYOTHDZ-UHFFFAOYSA-N 460.449 3.437 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Cl 22227648 FDUUMZIUFKZHQC-UHFFFAOYSA-N 487.043 3.481 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 22678161 NJAQMZNHOGJXSK-UHFFFAOYSA-N 455.492 3.085 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 22908268 NAFJDKXHEQQZJR-HXUWFJFHSA-N 463.559 3.374 0 40 JGAB CCc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CC(=O)N3CCOCC3)CC2)cc1 22917896 QNKUSTWGBQGVPR-UHFFFAOYSA-N 487.648 3.137 0 40 JGAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 25781266 GRDVOPLNSFBDFE-UYAOXDASSA-N 474.579 3.344 0 40 JGAB CN(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccc(Cl)cc1 27309438 MQWDCUHYHODESV-UHFFFAOYSA-N 461.927 3.122 0 40 JGAB CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(I)cc3)c(=O)c2c1C 28828687 KHHWFUFQGOUYQI-UHFFFAOYSA-N 497.314 3.186 0 40 JGAB COc1cc(CN(C(=O)CCn2nc(O)c3ccccc3c2=O)C2CC2)ccc1OC(F)F 32772482 HYEHEAWZCXUSES-UHFFFAOYSA-N 459.449 3.293 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 33782880 DYQWATYZFOOEEY-CXUHLZMHSA-N 463.259 3.233 0 40 JGAB COC(=O)c1ccc(/C=c2/s/c(=C/c3ccc(C(=O)OC)cc3)c3nc4ccccc4n3c2=O)cc1 35176676 JZSZYAWCTUISBB-DFEHQXHXSA-N 496.544 3.140 0 40 JGAB CCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)cc1 35558736 GANUEPKOUXVSBM-LJQANCHMSA-N 482.606 3.194 0 40 JGAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cn3c(=O)oc4ccccc43)C2=O)cc1 35684663 QFNWLRURRGONOU-LDADJPATSA-N 469.544 3.169 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 36489987 GIWUJNGUYRIYLZ-MSOLQXFVSA-N 466.600 3.062 0 40 JGAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cc(OC)cc(OC)c2)c1 40309770 SPRAZZCZJFDRDZ-QFIPXVFZSA-N 466.494 3.402 0 40 JGAB biogenic Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)c(Cl)c1 40390772 VNUYUNRXTGHESK-INIZCTEOSA-N 463.925 3.359 0 40 JGAB O=C(C1CCCCC1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1 41077463 VPIVFPFMAMXHTH-UHFFFAOYSA-N 455.559 3.182 0 40 JGAB O=C(CN1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccc(Cl)c(C(F)(F)F)c1 57721414 WHEBODWWONMXKR-UHFFFAOYSA-N 455.868 3.039 0 40 JGAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)CNC(=O)OCc4ccccc4)C3)cc2n1 57774735 GHUNWABWGYWERS-INIZCTEOSA-N 461.444 3.299 0 40 JGAB O=C(CCCn1cccn1)NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O 57992913 VBTSGRBAEGHRPB-SSZFMOIBSA-N 463.357 3.279 0 40 JGAB O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 58170316 RNXWTSCSLNNZTC-FQEVSTJZSA-N 450.930 3.223 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 59246214 NDFZOFMNDUOOHR-YPKVGQCMSA-N 497.576 3.339 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)c1 67301767 LTFCZZSMACNXCJ-UHFFFAOYSA-N 454.914 3.004 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccccc1Cl 67673611 IXZPHMNNDPMYFR-UHFFFAOYSA-N 469.906 3.294 0 40 JGAB CCn1c2ccccc2c2cc(NC(=O)CN3CCN(CC(=O)N4CCCCC4)CC3)ccc21 95469785 FWANCMBGHMKOGI-UHFFFAOYSA-N 461.610 3.383 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 100421113 CVSIBQILJRLHST-KTIHBUSBSA-N 456.539 3.249 0 40 JGAB COc1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(S(=O)(=O)N2CCOCC2)c1 102192027 DDPRWEGFNQCQKL-KILAXVPQSA-N 469.003 3.232 0 40 JGAB Cc1ccc([C@@H](NC(=O)CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)c2cccs2)cc1 105628553 BJWLSTGTBUQSSS-WAIKUNEKSA-N 455.605 3.361 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 108218715 BAVHHZFGLXFOPC-UHFFFAOYSA-N 459.959 3.180 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222458875 VMGWUYNLNHMEJI-IBGZPJMESA-N 459.612 3.048 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222487197 XGFLQNZPGVMYOD-JOCHJYFZSA-N 495.592 3.371 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)ccc1OC 222903891 NABNECYWXXONKU-UHFFFAOYSA-N 462.959 3.037 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223125410 YCZIZOWODNQWSO-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)n2)cc1 223308356 IWQLEFLNGSBABX-UHFFFAOYSA-N 462.553 3.294 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223317778 YHKRGQYXEZDUDH-JTDSTZFVSA-N 480.392 3.188 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 224272799 CLWIAGMTUMGGAU-UHFFFAOYSA-N 498.020 3.137 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 224681303 CXOOHLHGRRTFTA-IBGZPJMESA-N 489.613 3.376 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225121144 LUXVGBHGPMQSMO-NHCUHLMSSA-N 473.639 3.256 0 40 JGAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1S(=O)(=O)N1CCOCC1 225149178 HAXVTCPONGZCKB-UHFFFAOYSA-N 475.592 3.226 0 40 JGAB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225404769 GDAYYWAOVJZQKB-SNVBAGLBSA-N 450.995 3.105 0 40 JGAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1NS(C)(=O)=O 225421259 JPHUHWQNFFJJAQ-SFTDATJTSA-N 471.608 3.286 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225448780 MNMDPIUTJZKSDF-XMMPIXPASA-N 487.666 3.463 0 40 JGAB CCOC(=O)COc1ccc(NC(=O)[C@@]2(C)CCN(c3c(C)cccc3C)S2(=O)=O)cc1 225947113 GZXTYFBQLDIFIM-HSZRJFAPSA-N 460.552 3.183 0 40 JGAB O=C(Nc1ccccc1F)[C@H]1[C@@H]2C(=O)N(c3ccccc3)[C@H](C(=O)NCc3ccccc3)[C@@]23C=C[C@H]1O3 245230743 XXVIXUWDEJDMIY-CZKQVMAUSA-N 497.526 3.436 0 40 JGAB CNc1cc(Nc2nccc([C@H]3CCCN(S(=O)(=O)c4ccc(C)c(C)c4)C3)n2)ncn1 257209167 BPGPBEXSKSTDRT-KRWDZBQOSA-N 453.572 3.237 0 40 JGAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408636071 RDGVRERWGZTMLS-UHFFFAOYSA-N 481.014 3.397 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408662655 XHPNPRTZKJCXRH-GOSISDBHSA-N 468.506 3.043 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 409125712 AQEIHZPDAOCGJA-KRWDZBQOSA-N 466.003 3.160 0 40 JGAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)c1 409342398 CADRNUAMORSARW-UHFFFAOYSA-N 485.541 3.180 0 40 JGAB COc1ccc(CC(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)NC(C)C)c4ccccc4CN23)cc1F 1565554376 YRWYJZVKSAJMNI-LEWJYISDSA-N 468.573 3.464 0 40 JGAB Cc1nc2ccccn2c1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556338 RPLUVGJDLTWVSY-LXFBAYGMSA-N 481.556 3.075 0 40 JGAB CC1(C)C=COc2c(ccc3c2NC(=O)[C@@]32C[C@@]34CN5CCCC[C@@]5(C[C@H]3C2(C)C)C(=O)N4)O1 1772591315 SGIZPBSMKAKPSO-QUZACWSFSA-N 463.578 3.483 0 40 JGAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F 2208498 IPHBNPIONPTRGN-OAQYLSRUSA-N 499.511 3.186 0 40 JGAB CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 8710971 SANHNXQNGFHKDY-ROUUACIJSA-N 489.594 3.102 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 9128231 FNIRCDUUEXZJQQ-UHFFFAOYSA-N 467.547 3.427 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)CSc2nccn2C)cc1 9128538 HFZRVQSBGLUSSZ-UHFFFAOYSA-N 466.519 3.149 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccc(C(F)(F)F)cc1 9278134 DRPRFOFXQUECND-UHFFFAOYSA-N 462.819 3.347 0 40 JGAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9345218 OEOPLGFMMJTPRM-GOSISDBHSA-N 452.370 3.352 0 40 JGAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9367353 LOGQBQKNJUUCNP-UHFFFAOYSA-N 468.560 3.336 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)NC)c1C 9457581 QSMJIHRJGRPJTD-UHFFFAOYSA-N 485.518 3.352 0 40 JGAB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 9487046 OVGMLFUJYWPNNI-UHFFFAOYSA-N 470.577 3.351 0 40 JGAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 9491449 RDDRNEUBFUSBKS-UHFFFAOYSA-N 450.944 3.040 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1 9519299 PLIVQPWCABNVKI-SFHVURJKSA-N 489.576 3.335 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 9663522 KYPJQRSVDJZZDG-UHFFFAOYSA-N 463.465 3.277 0 40 JGAB Cc1ccc(C)c(OCCC(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 9671993 PPWBKVDPAKSAJA-IBGZPJMESA-N 451.523 3.441 0 40 JGAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 9751390 YIHGNEDPPYXPIP-HNNXBMFYSA-N 497.498 3.429 0 40 JGAB COc1cccc(CNC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1 9828541 OHZOEGUBGAHBJP-UHFFFAOYSA-N 451.957 3.465 0 40 JGAB COc1ccccc1CNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 9831242 WVQPVWVGQNMQRO-UHFFFAOYSA-N 467.529 3.350 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 9846571 WTWKBRUICCLNIJ-LJAQVGFWSA-N 498.583 3.034 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccncc2)c1 9973796 UAZNVBLAJWTORR-SFTDATJTSA-N 462.458 3.173 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C 10119274 MFNVDQMVBCAVIF-KRWDZBQOSA-N 464.609 3.318 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 10516175 KTVKNCNOUHLFRU-UHFFFAOYSA-N 479.624 3.044 0 40 JGAB CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3 10812215 DYYIRKUFIMHJNI-NSHDSACASA-N 460.556 3.259 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(C)no2)cc1 11002514 IIPZEHXYAXPWCY-OAHLLOKOSA-N 473.507 3.001 0 40 JGAB CCOc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 11689687 SUWYFCFHALAVFK-UHFFFAOYSA-N 460.552 3.064 0 40 JGAB CCOc1cc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc(Br)c1OC 12507757 FTQKEMFADSHZLH-IBGZPJMESA-N 488.342 3.464 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1I 12771086 XDRALAAAFIPOMS-UHFFFAOYSA-N 484.359 3.396 0 40 JGAB COc1ccc(CN(C)C(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)cc1F 12911436 VLRNGWOGAASBHY-UHFFFAOYSA-N 466.351 3.434 0 40 JGAB COc1cc(C(=O)O)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(OC)c1OC 12941046 DQAVMZBQFDGKLP-UHFFFAOYSA-N 460.458 3.041 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c2ccccc2O1 13128674 ZYTFOFMBVXVWHZ-OXQOHEQNSA-N 450.564 3.016 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1 13501647 XJDPSHMJLRJDDT-UHFFFAOYSA-N 470.526 3.359 0 40 JGAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13507044 QUVZEAIVYBVJQM-XMMPIXPASA-N 469.582 3.408 0 40 JGAB CCn1c(SCC(=O)NC2=NCCS2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 13568111 PSYQVNOGTZIJSA-SNVBAGLBSA-N 487.438 3.407 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc2)cc1OC 13579053 CLHANJRCNXPYIR-RBUKOAKNSA-N 482.489 3.105 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 14021182 XTPDYIQBSNOCQT-UHFFFAOYSA-N 471.623 3.277 0 40 JGAB Cc1cccc(N(Cc2ccccc2)C(=O)COC(=O)CCc2ccc(S(N)(=O)=O)cc2)c1 15544149 WKGXZXLXYCREFX-UHFFFAOYSA-N 466.559 3.352 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(O)n2)cc1 16840136 MYWDNUWQKXEMKO-UHFFFAOYSA-N 459.549 3.371 0 40 JGAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 20219629 JRHVYWYZQWSIFB-HSZRJFAPSA-N 494.544 3.086 0 40 JGAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 20245852 XBGIWDFZHAJFSB-UHFFFAOYSA-N 458.584 3.198 0 40 JGAB CCN(CC)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 24140224 RPUVRRLABDQVJH-BGYRXZFFSA-N 473.639 3.256 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1cc(Cl)cc(Cl)c1 25767204 KBAAWLZVQWGUSW-UHFFFAOYSA-N 486.421 3.280 0 40 JGAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 32910638 FYMDSGZSFPMZHK-RDTXWAMCSA-N 466.943 3.072 0 40 JGAB Cc1cc(C)c(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)cc1C 32945493 HDZAXYIHVFQMBL-IBGZPJMESA-N 488.606 3.127 0 40 JGAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1 33028957 LEDFCQHSUSWRAT-JOCHJYFZSA-N 481.574 3.291 0 40 JGAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ncc(Br)cc1Br 34849585 KHFZHDTUQNYQFQ-UHFFFAOYSA-N 482.176 3.003 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641369 YQVCTMXHQLFMFO-FQEVSTJZSA-N 496.593 3.147 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)cc1 67673554 KTFQWDHWOMBADT-UHFFFAOYSA-N 495.557 3.328 0 40 JGAB O=S(=O)(c1ccccc1)N1CC[C@H](c2nc3ccccc3n2S(=O)(=O)c2ccccc2)C1 77261688 JUVYVFSTXMFEII-SFHVURJKSA-N 467.572 3.452 0 40 JGAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)CN2CCN(c3cnccn3)CC2)sc(-c2ccccc2)c1C 96797770 UFUZVPBEQICXRX-UHFFFAOYSA-N 465.579 3.451 0 40 JGAB C[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 100150375 JGWQELSUJNJYBX-YSZBQJHXSA-N 470.319 3.200 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100984300 GHLLTJIPPGRMIO-BXWIXXPZSA-N 484.552 3.466 0 40 JGAB COC(=O)[C@@H]1[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 103522152 BIPPHLSJYQCISK-OKYOBFRVSA-N 453.292 3.138 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222381394 DWHLYGMYFUIFGK-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1 223346257 OMBWLUKZOMFEBV-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223587670 LTAQJBNDUFCRGE-NRFANRHFSA-N 473.639 3.403 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 223805844 RYVOTCAGAVNKNU-NRFANRHFSA-N 485.650 3.400 0 40 JGAB COc1ccc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)ccc2c1 223859718 RLRDNUIZKNEQMF-UHFFFAOYSA-N 476.576 3.442 0 40 JGAB COC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 224105248 IFQKHAAXISXEIU-UHFFFAOYSA-N 460.552 3.228 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224127224 YNOLIINMWNDWFL-QFIPXVFZSA-N 459.612 3.176 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c(C)c1 224219811 ZYCLBBOLSUOUNM-UHFFFAOYSA-N 458.624 3.473 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224606467 VJSSHEAUKLMGIM-HSZRJFAPSA-N 473.639 3.055 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 224996394 YMCMAGGDYMIBNK-UHFFFAOYSA-N 482.002 3.370 0 40 JGAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 226011940 IVRSIQKABYRLGG-UHFFFAOYSA-N 467.580 3.233 0 40 JGAB CN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 226043392 GFMPGPYMSFLZQW-UHFFFAOYSA-N 465.575 3.264 0 40 JGAB CCn1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1 257272134 NBFFZEUSPCKLCM-DEOSSOPVSA-N 474.989 3.107 0 40 JGAB CC(C)CN1C(=O)C2(CCN(S(=O)(=O)c3cccnc3)CC2)C[C@H]1Cc1ccc(F)cc1 257313543 UTCAMXYOMXUJQQ-OAQYLSRUSA-N 459.587 3.491 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260883469 CEWUYMBBMOACAA-UNMCSNQZSA-N 473.639 3.483 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408605367 JXIRZPDBPQIWGF-UHFFFAOYSA-N 463.321 3.423 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1 408960629 HKHWXGWVCTVKSM-NDENLUEZSA-N 475.457 3.493 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 409059698 NKXAFDRABRZALY-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 514478656 GEOKJFQJPOTITK-UHFFFAOYSA-N 478.037 3.033 0 40 JGAB CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312 584577229 KBDSLGBFQAGHBE-XDACBXNMSA-N 470.518 3.137 0 40 JGAB CCN1CCC(N2CCC3(CCCCCNC(=O)c4ccccc4OC[C@H](C)NC3=O)CC2)CC1 643581432 BMDKRQVGQUETQY-QFIPXVFZSA-N 484.685 3.440 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccc(=O)n(C)c3)Cc3ccccc31)N2Cc1cccnc1 2037946918 ZPARSTYQMYEETC-FTJBHMTQSA-N 499.615 3.213 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1C[C@@H]2CC[C@H]1C2 1130974 HKLKKTMYWLRHGO-GUXCAODWSA-N 460.527 3.097 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C)cc3)cc2)nn1 2394421 NGBXGOIXRHQJAU-NTUHNPAUSA-N 483.575 3.121 0 40 JGAB aggregator COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)[nH]c2c1 2952101 VBXICIGNSJEHNC-UHFFFAOYSA-N 475.545 3.353 0 40 JGAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3352034 QXNAEXICSCPJNG-NRFANRHFSA-N 456.564 3.052 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1ccc(Br)s1 3397905 CGTDAWQUPBWOLZ-UHFFFAOYSA-N 468.350 3.368 0 40 JGAB aggregator COCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6442731 SSZNUIBOBJMYPI-UHFFFAOYSA-N 453.564 3.131 0 40 JGAB O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1)NC1CCCC1 6475212 FOBLASOXPUJXJH-UHFFFAOYSA-N 473.512 3.119 0 40 JGAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NC[C@H]1CCCO1 6530897 VNROKDCPACJZCY-QGZVFWFLSA-N 481.603 3.079 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)n4nnc5ccccc54)[C@@H]3C2=O)cc1 8744481 SMELYNXPSTVKQP-LIONHTAISA-N 475.508 3.470 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc2ccccc2c1=O 8943581 SQMXTADQQJOAPI-OAHLLOKOSA-N 454.552 3.143 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2cccc(Cl)c2)ccc1=O 9130377 MVKKJGILNNJBQD-UHFFFAOYSA-N 487.950 3.396 0 40 JGAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCN(c5ncccn5)CC4)c(C)c13)CCC(C)(C)O2 9134510 JLXMEXHLWXCJME-UHFFFAOYSA-N 492.576 3.285 0 40 JGAB Cn1c(Cc2cccs2)nnc1SCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 9245088 LWULFKGSPCKIHG-UHFFFAOYSA-N 462.622 3.155 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21 9263359 GPSHDDNFIKIZOA-UHFFFAOYSA-N 453.543 3.091 0 40 JGAB Cc1c(CCC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 9341413 UCWABMOWZLLZAQ-HNNXBMFYSA-N 457.548 3.271 0 40 JGAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1N1CCOCC1 9429056 DNGNFXVGOWMWQR-INIZCTEOSA-N 472.596 3.259 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)CCc2ccsc2)c1 9469917 UFFICGOVAPTOMO-UHFFFAOYSA-N 464.657 3.102 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9497997 HPKZSYBSXSGVBY-INIZCTEOSA-N 460.519 3.055 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)C(=O)c3cn(CC(=O)N4CCCC4)c4ccccc34)cc12 9518883 OQGAQYNOWXIHAF-UHFFFAOYSA-N 498.583 3.264 0 40 JGAB CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)[C@H]1CCS(=O)(=O)C1 9612458 IDTBXYPZLPZEEX-CFGKVWFZSA-N 499.614 3.193 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 9643635 ITHYBGSIPCMFNM-UHFFFAOYSA-N 451.976 3.459 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(SCc3cc(-c4ccco4)on3)o2)c1)N1CCOCC1 9951696 BCIHYPXRDKKGBK-UHFFFAOYSA-N 474.520 3.298 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1 9974777 YVKFPAUKMHEGFV-GOSISDBHSA-N 460.552 3.220 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)n1c(=O)c(N2CCCCC2)c(N)n(C)c1=O 9991715 GDNZNCDZXYOFDS-KRWDZBQOSA-N 479.606 3.470 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)c1 10078032 QTYUSJBRYHYRSK-UHFFFAOYSA-N 454.504 3.220 0 40 JGAB Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1 10233695 GMAZHXPFNKIAIX-GOSISDBHSA-N 455.518 3.258 0 40 JGAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3C[C@H]2C)cc1 10326996 QJUQPXDTJRSPCN-MRXNPFEDSA-N 485.587 3.035 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1 10611273 MIHORAZSXZROSS-HXUWFJFHSA-N 450.495 3.067 0 40 JGAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2ccc(Br)c([N+](=O)[O-])c2)NC(=S)N1C 11204681 BLLOAYNTEWHNGU-HNNXBMFYSA-N 466.317 3.427 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)ccc1OC 12543077 SCSRCRBQVQLWPI-UHFFFAOYSA-N 482.002 3.468 0 40 JGAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1 12880335 XKFZCVNDBSGGSG-FZXMMJFKSA-N 466.578 3.216 0 40 JGAB Cc1nn(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c(=S)n1C1CC1 12943402 GGQPXAITZMAEEL-UHFFFAOYSA-N 462.428 3.328 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccc(F)cc1 13856708 CCMFMUPPSNPLBC-ZDUSSCGKSA-N 453.253 3.052 0 40 JGAB COc1ccc(NC(=O)CCn2c(=O)n(C)c3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 14367853 KOBKBDXMUPJFSA-UHFFFAOYSA-N 498.536 3.317 0 40 JGAB CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 17316540 DRDNABODFOJPPZ-UHFFFAOYSA-N 459.387 3.352 0 40 JGAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 20042403 WAMWGXZHQWEXAP-FQEVSTJZSA-N 456.524 3.391 0 40 JGAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308860 JCWHGSSXNUDJLI-OAQYLSRUSA-N 454.910 3.332 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)ccc1Cl 20459381 IQBCZTDNKOMQNH-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1OCC(=O)Nc1ccccc1F 20928641 HZZPWKWAMSBPFN-UHFFFAOYSA-N 460.465 3.352 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 22468987 HRZYVMRZNHRFEG-UHFFFAOYSA-N 485.585 3.459 0 40 JGAB COc1cccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c1 23126606 FJRYGQRPYLKCMT-UHFFFAOYSA-N 455.927 3.484 0 40 JGAB C[C@@H](Oc1ccccc1)C(=O)N1CCN(c2nnc(SCC(=O)Nc3ccccc3)s2)CC1 23141658 WBVQUZRIAWCYRH-QGZVFWFLSA-N 483.619 3.385 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1)c1cccs1 23865555 DVAYLVZCRAWQNR-UHFFFAOYSA-N 479.587 3.028 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 23957252 ZMRCRZFJEOSTCQ-NRFANRHFSA-N 488.569 3.136 0 40 JGAB Cc1csc(CC(=O)N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)n1 23990125 MBPHMTADCNJXBE-UHFFFAOYSA-N 465.604 3.303 0 40 JGAB O=C(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1F 24864524 ZVNXHXINFPPWGH-UHFFFAOYSA-N 459.465 3.180 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 28288359 DUICBMAEEQATIK-UHFFFAOYSA-N 460.552 3.446 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cccc2cc(C)cnc12 29321064 IHSPZNWIYXBIHC-IBGZPJMESA-N 470.547 3.412 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)N2CCOCC2)cc1 30522270 DXOIXALSWDLSEV-OAQYLSRUSA-N 489.498 3.406 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3csc(Nc4ccccc4)n3)CC2)c1 32759649 SGSYIRONDUCQPB-UHFFFAOYSA-N 474.608 3.410 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1OC(F)F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 32860155 SZRMKUPJBJVJHI-CABCVRRESA-N 460.481 3.311 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCC(c2c[nH]c3ccccc23)CC1 32891576 XMPKPYCFKWUBSG-UHFFFAOYSA-N 482.606 3.278 0 40 JGAB Cc1cc(C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)n1Cc1ccc2c(c1)OCO2 35380509 XURDTWXFPUAHJT-UHFFFAOYSA-N 458.518 3.433 0 40 JGAB C[C@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(N2CCCCC2)cc1 40159209 NCOPKDPCKCZNKR-OVQGTLEDSA-N 455.555 3.111 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57426775 RLUOJCOSEYHXJZ-UHFFFAOYSA-N 451.479 3.253 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCc2c(C)nc(-c3ccccn3)[nH]c2=O)c1 62572003 KPEZEKMJAKMKFP-UHFFFAOYSA-N 497.621 3.359 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N[C@@H]2CCc3ccccc32)c1=O 67205651 RBBJXSYXRBYGCR-LJQANCHMSA-N 461.543 3.085 0 40 JGAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4C)CC3)=C2C(=O)OC)ccc1O 67285700 KVGNRDBEJMWMQX-RUZDIDTESA-N 494.592 3.011 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)N1CCCCC1 68734278 XJKRTNYWOMNVGY-GBXCKJPGSA-N 491.588 3.427 0 40 JGAB O=c1occ(CN2CCCCCC2)c(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1 79484341 SUECEQHXONDIKI-UHFFFAOYSA-N 459.562 3.057 0 40 JGAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC(C)(C)c4cn(-c5ccccc5)nn4)c3)cc21 95945773 PNCFDIONJUAHJO-UHFFFAOYSA-N 453.506 3.174 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1 102992506 BUWMZISNMRYLEK-WOJBJXKFSA-N 485.537 3.215 0 40 JGAB CC[C@]1(C)NC(=O)N(CC(=O)OCc2cs/c(=N/c3cccc(Cl)c3)n2CCCOC)C1=O 104096808 QQYMZLMNKSHMMB-OMSIWZRRSA-N 495.001 3.236 0 40 JGAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915235 BHTRKEVKTKCXOH-WOOSYWSCSA-N 499.714 3.397 0 40 JGAB CCc1ccccc1NC(=O)[C@H](CCSC)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136573056 XKTBFECTGPHMMU-DSKINZAPSA-N 468.623 3.300 0 40 JGAB CCOc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 222729141 IIMTXBPIXQIVTQ-KRWDZBQOSA-N 462.568 3.280 0 40 JGAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222740684 NSSNSZBRGQNYEC-IBGZPJMESA-N 499.633 3.252 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222903328 CDMUVGKANYYWLQ-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1CCCN1CCOCC1 223178199 LDEFZEHSFHONCO-DHIUTWEWSA-N 451.596 3.219 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223669529 SNTTXFWYRDQVHP-LEWJYISDSA-N 495.513 3.274 0 40 JGAB O=C(NCCOc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223994727 KTGLNDMKXNQYMV-QFIPXVFZSA-N 472.950 3.492 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224198097 LGLGBRYOTFURCV-NRFANRHFSA-N 489.638 3.022 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224588174 JCHPMCMZHYTEGS-QHCPKHFHSA-N 489.638 3.039 0 40 JGAB O=C(NCc1cccc(CN2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 224744048 XRZOSKNUPFWZJF-UHFFFAOYSA-N 471.623 3.014 0 40 JGAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)cc1 225210702 OQESODITJUCFTE-PKTZIBPZSA-N 465.579 3.292 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1OC 225300998 WVHOWLQNENTZBS-VXKWHMMOSA-N 451.552 3.191 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225533343 HDJZDOQERGOZFX-AWEZNQCLSA-N 454.907 3.305 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225687908 YZPMDNZKZZAZLV-IBGZPJMESA-N 494.057 3.399 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](CC(C)C)C(=O)NC(C)(C)C)[C@H]4C2=O)c(C)c1 245227155 DAOMUQBOGIBMDY-AMAYLYHVSA-N 468.594 3.462 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260938853 ZHHTVLJFVYQWBZ-JOCHJYFZSA-N 487.666 3.301 0 40 JGAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1 408586882 CSIKEDIAHTVMEI-MRXNPFEDSA-N 460.552 3.490 0 40 JGAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 408621435 NANDCDHHAWXEJF-MRXNPFEDSA-N 469.401 3.100 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c(OC)c1 408661075 OCVBAEPFLOOCIA-CYBMUJFWSA-N 466.412 3.257 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)CC1 409024148 AESQFAJXDPIBHR-UHFFFAOYSA-N 458.580 3.300 0 40 JGAB CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC 409031554 HHQYECDFHPRCKS-GFCAVMEOSA-N 478.570 3.206 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1 409036807 BQDIEZWPVDYOHT-YJADQXIJSA-N 478.570 3.291 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1OC 409061843 IXZGFUZAIVMICT-VNGKGULCSA-O 464.929 3.373 0 40 JGAB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)C1 409129904 STSZFOWJBPZJSB-CQSZACIVSA-N 457.556 3.062 0 40 JGAB CCc1ccccc1NC(=O)CSC(Nc1ccc(OC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409378578 QIEUPPVGYJODPB-UHFFFAOYSA-N 482.562 3.303 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)cc1C 575423815 RHOMWTJPGFSDTG-CLJLJLNGSA-N 498.670 3.450 0 40 JGAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCN3CCCC3)cc2)C1 585270380 CCDSVHHSKJDFSE-RUZDIDTESA-N 461.002 3.457 0 40 JGAB NC(=O)c1cc(-c2csc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)c[nH]1 645091528 NMPFGMFLJPWQKL-ZDUSSCGKSA-N 457.943 3.381 0 40 JGAB O=C(NC[C@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1)c1nnsc1C1CC1 1565550595 FCXTUIBAJYEXLY-CQSZACIVSA-N 482.532 3.420 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NC[C@H]1CCCO1)OCCO3 891068 WAUPABXNNGVSMW-HXUWFJFHSA-N 465.575 3.355 0 40 JGAB CCOc1c(Br)cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1OC 959418 HNDXJEJBJPGNAY-HNNXBMFYSA-N 452.309 3.083 0 40 JGAB COc1c2c(cc3c1[C@@H](c1c(O)nc(S)n(-c4ccccc4Cl)c1=O)N(C)CC3)OCO2 1320974 AMTIHLRXBJFTRO-KRWDZBQOSA-N 473.938 3.195 0 40 JGAB biogenic COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(F)c4)C3)n2)cc(OC)c1OC 1364029 KXVVMMCGQDOPEB-AWEZNQCLSA-N 477.514 3.470 0 40 JGAB CCCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2129957 PWBZCTGYCLDTGD-OAQYLSRUSA-N 464.474 3.123 0 40 JGAB biogenic CCOC(=O)CNC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(C)cc1 2360140 RASBOUBFQOBQTE-UHFFFAOYSA-N 454.552 3.235 0 40 JGAB O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1 4092837 RXDOSTSCKLQZNB-UHFFFAOYSA-N 466.538 3.007 0 40 JGAB CCCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21 6199010 ILGPGNPMXXJJEQ-UHFFFAOYSA-N 463.581 3.476 0 40 JGAB CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6631366 ZHPUHYDMDJBHNH-UHFFFAOYSA-N 480.544 3.360 0 40 JGAB COc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 8383773 DOYMQKHAFCAYJY-QFBILLFUSA-N 453.491 3.428 0 40 JGAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)c(=O)[nH]c12 8586237 ATRJWSBCUZSGRD-DEOSSOPVSA-N 472.549 3.421 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC1CCCCC1 8825371 XGLCNGVELRTCTR-UHFFFAOYSA-N 456.564 3.039 0 40 JGAB COC(=O)c1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN(C)C)cc1 9042114 DKRZVCFNHJQLFO-NRFANRHFSA-N 450.491 3.085 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)N[C@@H](C)c4ccccc4)CC3=O)cc2)CC1 9095649 LJNGXYGHMITWBE-PZJWPPBQSA-N 469.607 3.338 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1 9336720 KSIQNECLPHELNG-UHFFFAOYSA-N 476.624 3.404 0 40 JGAB CCOC(=O)Cc1csc(SCC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2)n1 9493758 QYITZKHNWURREN-SFHVURJKSA-N 461.565 3.212 0 40 JGAB O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 9509193 MTGJURIUFWKCPB-UHFFFAOYSA-N 456.318 3.452 0 40 JGAB O=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9580993 LGIKYJZJGORQTO-UHFFFAOYSA-N 478.983 3.035 0 40 JGAB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccccc1 9631465 FDODBYZHQMJPNE-UHFFFAOYSA-N 471.608 3.388 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)NC(=O)N[C@H]1C 9638873 BKKWUKQBUDCTIK-NSHDSACASA-N 451.545 3.025 0 40 JGAB COc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1S(=O)(=O)N1CCOCC1 9669627 LTUQYWXSJQBOHB-UHFFFAOYSA-N 450.582 3.299 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CC)c(=O)c2[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9743030 GSBXSSSXPWIYET-GDLZYMKVSA-N 499.567 3.444 0 40 JGAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1 9974293 YPVAJROCNQWDGY-RTWAWAEBSA-N 463.442 3.170 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1Cl 9974699 FMKOHGWOJXLLHX-OAHLLOKOSA-N 465.959 3.346 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C(C)=O)cc4)CC3)o2)cc1 9988692 BLEAUWOEBGYERJ-UHFFFAOYSA-N 498.561 3.377 0 40 JGAB NC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2 10187182 OFUWQBDPCNVXJU-LLVKDONJSA-N 474.029 3.233 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 10450063 LOXZVYSJIAZHDP-UHFFFAOYSA-N 480.030 3.454 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(C)C)n2CC(C)C)c1 11717977 BMOXQNPPUPHKKK-UHFFFAOYSA-N 467.661 3.248 0 40 JGAB CCN(CC)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(C)c1 11906462 BCSSRXYLMYRNTL-UHFFFAOYSA-N 465.597 3.017 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 12473433 SCYNCXCUROCQJR-UUWRZZSWSA-N 483.634 3.473 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 12544883 GQYOOBWEKCAFLL-UHFFFAOYSA-N 467.547 3.164 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)N2CCCCC2)cc1 12812309 PRGIKDHRQWRUEN-RLWLMLJZSA-N 496.633 3.342 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1OC 12849877 YNDIEFIAABDOOR-UHFFFAOYSA-N 457.533 3.403 0 40 JGAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12851370 LYDPRUMCJZLCSW-HNNXBMFYSA-N 499.814 3.187 0 40 JGAB COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccc(Br)cc1 12864045 YEJOBVGYNWXNOK-IBGZPJMESA-N 495.395 3.331 0 40 JGAB Cn1c(=O)c2ccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O 12894158 DLUVFFWVZPGVJW-UHFFFAOYSA-N 497.433 3.156 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 13011948 YXIDRQFORRDQAE-HUUCEWRRSA-N 487.405 3.341 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)c2C)no1 13016333 JLNKMMPKUXWNCZ-UHFFFAOYSA-N 496.593 3.004 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024832 BZTOAVKLYWSANT-YKSBVNFPSA-N 463.582 3.485 0 40 JGAB CCCCN(C(=O)CN1CCC[C@@H]1c1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13037937 KIUKHMVDAOOYIX-GOSISDBHSA-N 498.653 3.355 0 40 JGAB CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13059565 NJHUJIITXMDWAS-DTQAZKPQSA-N 470.591 3.466 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2Cl)NC(=O)N1c1ccc(C(=O)O)cc1 13095761 IQUMBOORJIUZDE-HXUWFJFHSA-N 455.898 3.442 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4sccc34)cc2)C[C@@H](C)O1 13165349 VRQPNRRGCXOALH-OKILXGFUSA-N 478.621 3.220 0 40 JGAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507092 CWURQMISRACESD-DEOSSOPVSA-N 476.533 3.246 0 40 JGAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(I)cc2C)Oc2ccccc21 13680566 JDHCCBOFHIWZQO-KRWDZBQOSA-N 486.331 3.155 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)C1(CC(=O)N2CCOCC2)CCCC1 14069864 ISDAXQQAILEWLI-INIZCTEOSA-N 466.962 3.337 0 40 JGAB COc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1OC 16842423 ACHDQBSYBMZHBL-UHFFFAOYSA-N 485.953 3.493 0 40 JGAB CCOc1ccc(-n2c(=S)[nH]c(O)c([C@H]3NCCc4cc(OC)c(OC)cc43)c2=O)cc1 17015664 CWIJRQLLXRPHTF-FQEVSTJZSA-N 455.536 3.252 0 40 JGAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)NC(=O)N[C@@H]1c1ccc(Cl)cc1 18270835 JXHXAMJNVQMMGG-JEGPSZTRSA-N 488.968 3.386 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1cccc2nsnc12 19077125 GBBDOTGIJMTZLY-UHFFFAOYSA-N 458.455 3.287 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1C 19797357 XQEINPNDPMRZIL-JOCHJYFZSA-N 478.567 3.340 0 40 JGAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 19822649 PBFIHCYUMBTMHL-UHFFFAOYSA-N 478.662 3.478 0 40 JGAB COc1ccc(CCNC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)cc1OC 19944736 UGOWFGSFPCHLFL-UHFFFAOYSA-N 451.367 3.482 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccc(Cl)cc1 20308454 IHLIEKSLQTVZBT-OAQYLSRUSA-N 454.910 3.332 0 40 JGAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2nncn2Cc2ccco2)c2ccccc2N1 21593445 LFDIVNHYANJTII-HNNXBMFYSA-N 451.430 3.318 0 40 JGAB CCOc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc(Br)c1OC 22216869 RLYHPTFZKIAOAT-UHFFFAOYSA-N 477.355 3.362 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22305457 VXMSYQYBCNWVPO-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2nnc3n(C)c(=O)c4ccccc4n23)c(C)c1 22764388 CWQCDQJCVWNNQM-CQSZACIVSA-N 450.524 3.027 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N(C)c1ccccc1 22827939 VDEFOLCDMHOGSN-IBGZPJMESA-N 466.607 3.262 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(CCN3CCCC3)CC2)ccc1C 22932262 ROJAEHYXFQRZLK-UHFFFAOYSA-N 484.666 3.064 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc(C3CC3)cs2)C(C)C)c1 23135039 ZBKDBSCRUPPXCP-IBGZPJMESA-N 478.640 3.444 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc4c(cc3Cl)OCCO4)CC2)cc1 24708377 IVJIIGQNASXBST-UHFFFAOYSA-N 478.954 3.353 0 40 JGAB Cc1ccc(N(CCC(=O)N2CCC3(CC2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 24995385 SLDCYCDMCOZJFK-UHFFFAOYSA-N 458.580 3.254 0 40 JGAB Cc1nn(C)c2ncc(C(=O)Nc3cccc(S(=O)(=O)N4CCc5sccc5C4)c3)cc12 25756732 FPVULULYWOIXKR-UHFFFAOYSA-N 467.576 3.338 0 40 JGAB CCN1C(=O)/C(=c2\sc3nc([C@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)c2ccccc21 27024340 QQOVYXSAEYYRKD-RCYCABBISA-N 461.374 3.494 0 40 JGAB CCOc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F 32752681 MHAUEVKHVWQUCB-UHFFFAOYSA-N 471.478 3.065 0 40 JGAB CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)c1ccc(CCNC(C)=O)s1)C(C)C 32837576 JIIDFILZAYKXTN-JOCHJYFZSA-N 474.579 3.006 0 40 JGAB O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 32903344 JMEZXVDNIOHFKX-UHFFFAOYSA-N 474.608 3.435 0 40 JGAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N(C)c1ccccc1 32910169 PINMTMNTBXANQH-KRWDZBQOSA-N 496.541 3.467 0 40 JGAB CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@H](C)[C@H]1O 33973415 OGYMUMAKGYYNHV-PEMANZACSA-N 489.609 3.191 0 40 JGAB biogenic,in-vitro COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1sccc1C(N)=O)CC2 35414315 YOWWGQIPWQDNFX-JOCHJYFZSA-N 451.548 3.450 0 40 JGAB CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985412 BHTPGUPPBOMJKC-UHFFFAOYSA-N 475.394 3.380 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(F)cc1 40392258 QBXJPMJENDQVPI-UHFFFAOYSA-N 478.871 3.429 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)OC)cc2)C3=O)cc1 44803177 HHGRFYRHJJRMCB-UHFFFAOYSA-N 458.426 3.313 0 40 JGAB COc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc1 48326843 QFHJVKMPSFEEAM-QHCPKHFHSA-N 484.574 3.065 0 40 JGAB Cn1ccnc1[C@](O)(CCNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(F)(F)F 48340216 BIDYNRTYBMDMDL-JOCHJYFZSA-N 470.455 3.238 0 40 JGAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)cc1C 57486122 BGDFZBCJKFYCSM-UHFFFAOYSA-N 469.513 3.484 0 40 JGAB COc1ccc([C@H](C)NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197332 JWMWPDCBHCNSHC-AWEZNQCLSA-N 482.338 3.207 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2cccc(Cl)c2)c1 71772629 JBNJMRDWWRLZRZ-HNNXBMFYSA-N 474.970 3.252 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 89917334 NDUBRCBFAWUFAH-UHFFFAOYSA-N 464.305 3.030 0 40 JGAB Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cccc(OCc3ccccn3)c2)o1 96224314 CFZNKDOQERVOTC-NRFANRHFSA-N 450.491 3.009 0 40 JGAB COCCn1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1 96295692 PXUZTFGQBSNFEM-NRFANRHFSA-N 460.504 3.246 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 100422540 GRSNZIXTAIBHDL-VYUAFQCHSA-N 498.535 3.328 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100786858 OHIBGHJEBJGFLO-HKUYNNGSSA-N 484.508 3.352 0 40 JGAB COCCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21 100872908 IOXHXNPWZAIUJW-FXBPSFAMSA-N 460.364 3.045 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]21 101352861 MPLMNLRFZMYJRB-ROUUACIJSA-N 462.293 3.242 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222381514 AXJIVSOQCBBTCD-IBGZPJMESA-N 473.639 3.222 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 222775206 MNLWJXDRCCRHHF-UHFFFAOYSA-N 484.574 3.186 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223166369 OQWIPRUOLMQEAX-IBGZPJMESA-N 486.421 3.313 0 40 JGAB C=CC(=O)Nc1ccc2c(c1)OCCOc1cc(NC(=O)C=C)ccc1OCCOCCO2 223811526 WKWNCJJOJYLYLH-UHFFFAOYSA-N 454.479 3.181 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCc1ccc(F)cc1 223858525 GPBTUTRMMPEGQL-UHFFFAOYSA-N 488.512 3.290 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 225406880 CUCWXJKCUFXXJM-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1cccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1 225556192 MEVCPFYCDPGHBE-MRXNPFEDSA-N 490.969 3.116 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225681470 MIBJUKMJSHEPLY-IBGZPJMESA-N 477.602 3.090 0 40 JGAB Cc1ccc(N2C[C@]3(CCCN(C(=O)c4cccc(-c5ccc(N)nc5)n4)CC3)OCC2=O)cc1 257230352 GBXYDBFPLKJDMS-HHHXNRCGSA-N 471.561 3.463 0 40 JGAB O=C(NCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1)c1cncc(O)c1 257275619 NQDJWAXCHOFPAS-INIZCTEOSA-N 454.914 3.155 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CCCc2cn[nH]c2)C[C@@H](Oc2ccc(F)c(F)c2)[C@@H]1O 257277145 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O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccc(O)cc2)CC1 12732116 STPQIUBZMPEPIU-UHFFFAOYSA-N 471.623 3.238 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 12760572 ZCWDHDZCIZJEOV-UHFFFAOYSA-N 458.877 3.053 0 40 JGAB C[C@@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 12780591 IBINBISHMTUWKH-TUJADDFYSA-N 479.396 3.361 0 40 JGAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1 12850266 SORFIWQKLGNHPB-CVEARBPZSA-N 487.910 3.267 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1 12911121 HJMIFJIQWDWQFU-UHFFFAOYSA-N 470.570 3.392 0 40 JGAB Cc1cc(C)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(Cl)c1 12919832 HVHFTRMLSIBESM-UHFFFAOYSA-N 462.015 3.391 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCCc1ccc2c(c1)OCCO2 13121495 YCFCOTSDDOOKOV-UHFFFAOYSA-N 465.506 3.394 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506329 AGEJJWNZUWIUKO-JOCHJYFZSA-N 463.563 3.101 0 40 JGAB O=C(CN1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1)NC1CC1 14237890 IRSXXQJTVQGVBG-SDNWHVSQSA-N 469.589 3.034 0 40 JGAB COc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OCC(N)=O 15107610 JHFIHQLGIRMYMI-AWEZNQCLSA-N 452.488 3.460 0 40 JGAB CCN(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccc(C)c1 15496808 KZUSPSDUWLJONL-UHFFFAOYSA-N 465.566 3.317 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(C)=O 18472079 KNTWFVHTKXXXIM-ANJVHQHFSA-N 468.550 3.187 0 40 JGAB CCCN1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19503439 JRJWUHQLKSALPZ-QHCPKHFHSA-N 465.602 3.145 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(F)cc1 20245253 GWJYDHRCNJFSLY-UHFFFAOYSA-N 484.553 3.007 0 40 JGAB Cc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc(S(=O)(=O)N(C)C)c1C 21533062 PRUXTBXYTVTOEB-UHFFFAOYSA-N 484.544 3.320 0 40 JGAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NC[C@H]3CCCO3)c2n1 21655025 ZCTOAFRINAWUKE-QGZVFWFLSA-N 459.506 3.026 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(OC)c(OC)c1 22248765 QQYMXBBXQNZYTH-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22309047 LGWRKKIMNNPATR-QGZVFWFLSA-N 490.578 3.302 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)CCCC(C)C 22512305 NZYWDYOXEVLMLL-FUHWJXTLSA-N 458.646 3.189 0 40 JGAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1)C2=O 22586999 DBMMQABUVCOLFX-FGTMMUONSA-N 483.590 3.285 0 40 JGAB CCN(CC)[C@@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1cccc(OC)c1 22700785 ADVPSWBTWCBYAO-FPOVZHCZSA-N 479.668 3.357 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 23106808 MYZRCPCRHKYZHD-UHFFFAOYSA-N 482.518 3.300 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 23160908 NVDWKVDPJDBKTO-UHFFFAOYSA-N 454.504 3.300 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 23846306 KFTZGZKDRJIWCJ-WIOPSUGQSA-N 451.523 3.128 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc3nc(O)c(Cc4ccc(C)cc4)nn23)cc1 27299083 YWWWYVZGLFDUHO-UHFFFAOYSA-N 450.524 3.254 0 40 JGAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c1 32910797 RLWUJXZYJRPNRX-UHFFFAOYSA-N 494.529 3.492 0 40 JGAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O 33140978 YTVGZOCUCRXWDI-UHFFFAOYSA-N 455.584 3.194 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 35124203 AHHWCMJWFNUBGF-UHFFFAOYSA-N 453.568 3.318 0 40 JGAB CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NC1CCN(C(=O)C2CC2)CC1 40149086 NWERBEWVQHDJGZ-UHFFFAOYSA-N 474.355 3.450 0 40 JGAB O=C1NC(N2CCN(c3ccccn3)CC2)=N[C@@H]1[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 40385394 SSWSDPCFWZFYEZ-DHIUTWEWSA-N 488.979 3.134 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399361 IXDXMJHEAJJQGI-MRXNPFEDSA-N 466.885 3.190 0 40 JGAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1ncc(C(=O)O)c(NCc2ccccc2)n1 49469900 CBTYMXYGSKIJKK-UHFFFAOYSA-N 460.943 3.402 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)c(F)c1 57347567 XZEITQZDORLPQS-UHFFFAOYSA-N 466.557 3.461 0 40 JGAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N[C@H](C)CCc2ccccc2)c1=O 57490830 AJRAQWWVPBPCNL-QGZVFWFLSA-N 463.559 3.360 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCc1ccc(F)cc1F 57494136 UCLDGSDSFIZVLK-UHFFFAOYSA-N 461.515 3.124 0 40 JGAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986255 XQGUHMVVCNKCQA-JOCHJYFZSA-N 454.504 3.299 0 40 JGAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc3cc4c(cc3[nH]c2=O)OCCO4)CCO1 96117482 XZERLLXXMSJKRN-ZUOKHONESA-N 498.561 3.106 0 40 JGAB COc1ccccc1N1CCCn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C 96306513 MREIPRAAEHXJBG-UHFFFAOYSA-N 469.904 3.288 0 40 JGAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)n2)cc1 101271011 AOILCJPTXDJCMR-RTBURBONSA-N 450.430 3.156 0 40 JGAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1 105713029 CHSJUHUTJFNIJH-HOJAQTOUSA-N 478.611 3.206 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 138125699 XECXNOVHYRPJQF-PVNHUGKBSA-N 474.513 3.355 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223227734 OYLUFBOROLVCOB-UIFIKXQLSA-N 474.001 3.315 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCc1ccc(OC)c(OC)c1 224168103 VJKODJWBLGENFM-UHFFFAOYSA-N 490.622 3.179 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1Cl 224766262 BSOHIGOIRUYLHY-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225174240 HHQFYCXZTFYYSK-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB COc1cccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)c1 225242117 LGSHOWOAAGFWBK-OAQYLSRUSA-N 482.558 3.155 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 225559679 CHBKYLIHQFLZMT-KRWDZBQOSA-N 459.568 3.115 0 40 JGAB CC(=O)Nc1cc(C(=O)NC[C@H]2C[C@@]3(C)[C@@H](O)CCCC[C@H]3N2C(=O)OC(C)(C)C)ccn1 257251935 JSWUGKGOBCJTMW-FLFXDLLNSA-N 460.575 3.089 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4ccc(Cl)cc4)C3)n2)[nH]n1 257313187 URIBJHARGCLXAT-SFHVURJKSA-N 495.031 3.362 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260992453 QFOPHKUQSGMTDO-CVDCTZTESA-N 489.638 3.183 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)cc2)c1 408595796 UTLVXIDDFZODIF-UHFFFAOYSA-N 469.519 3.472 0 40 JGAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC 408972246 OFSZVYXIPPWBMH-UHFFFAOYSA-N 455.530 3.044 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 409026176 ICNJSPHYBUIICQ-UHFFFAOYSA-N 484.530 3.309 0 40 JGAB CCOC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409198001 UDQKZCKHBJFKQY-YVLHZVERSA-N 489.322 3.493 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1 409205107 LWCHOEPHNOFFDG-MXXWWZHRSA-N 452.466 3.216 0 40 JGAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 409362102 SGYFJYOTWOLACU-UHFFFAOYSA-N 467.551 3.054 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1ccnc1 585273080 AEPURPINXLUQQC-RUZDIDTESA-N 487.984 3.266 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(F)cc1F 2656636 NOLBHZUWKRNKKN-SFHVURJKSA-N 460.886 3.103 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cn1 3395494 SFDZEZYQCIZYGA-UHFFFAOYSA-N 472.350 3.359 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 4388878 BJQJODGKNXCQAI-KNQAVFIVSA-N 498.559 3.044 0 40 JGAB CC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(F)cc1 6074333 UJBRALZDLFJXHM-UHFFFAOYSA-N 475.590 3.488 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(N)=O)n2-c1ccc(OC)cc1 6153489 UXBCXLRSWXQDTE-CQSZACIVSA-N 462.597 3.031 0 40 JGAB O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccccc2N2CCOCC2)c1)N1CCOCC1 8687410 CYTLZVWULNJAQY-UHFFFAOYSA-N 497.042 3.006 0 40 JGAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCS[C@H]1c1ccccc1F 8755714 JXUZEXXSQKLNBJ-KNQAVFIVSA-N 452.511 3.044 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(F)c(F)cc1Cl 9090921 DHHJWUHZKNMRLG-UHFFFAOYSA-N 485.940 3.492 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 9127955 GDXSXKDTQMMLBU-UHFFFAOYSA-N 455.536 3.377 0 40 JGAB COc1ccccc1[C@H]1N=C(N2CCN(c3cccc(Cl)c3)CC2)Nc2nc(C)cc(=O)n21 9264614 FWCNEEDKBNZXSP-QFIPXVFZSA-N 464.957 3.364 0 40 JGAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc21 9468137 VOABICULEHTLON-UHFFFAOYSA-N 472.592 3.233 0 40 JGAB COCCN(C(=O)c1ccc(-c2ccc(F)cc2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9487139 GUKYFPHDLIQWKH-UHFFFAOYSA-N 494.548 3.328 0 40 JGAB CCN(C(=O)COC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1)[C@H]1CCS(=O)(=O)C1 9510314 NCXQQSJFNMQMJI-IBGZPJMESA-N 495.981 3.120 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 9633377 OEZWJXIGSHGCEL-UHFFFAOYSA-N 475.350 3.242 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2cccnc21)Nc1ccc(Cl)cc1F 9830970 SNOXCRNFPAQWNL-UHFFFAOYSA-N 452.873 3.232 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CCOc2ccc(Br)cc2)C1=O 9871806 WEHBDVOGNIATTI-OAQYLSRUSA-N 461.312 3.456 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N[C@@H](Cc1ccccc1)c1ccccc1 9872093 LBDMOKAMRNYGIJ-QHCPKHFHSA-N 497.642 3.295 0 40 JGAB COc1ccc(OCCN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1 9971098 RRJNAWFWJJLCLD-UHFFFAOYSA-N 484.530 3.376 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1OC 10357251 KUAVPIMVMHSLSU-UHFFFAOYSA-N 497.573 3.300 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)Nc1cccc(/C=C/c2ccccn2)c1)N1C(=O)c2ccccc2C1=O 12108287 IRNSKJYRFLGDPW-OTOIZHKDSA-N 489.553 3.290 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc2c(c1)OCCO2 12415296 YHLAVRRKMUDZCJ-UHFFFAOYSA-N 482.537 3.382 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)CC2)cc1 12524795 JELRGFKOAXISCT-IBGZPJMESA-N 452.580 3.459 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)cc1 12544695 OMVSMBJQCYXMPT-IBGZPJMESA-N 480.656 3.440 0 40 JGAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 12567485 HAEMTEOYSBTOBM-INIZCTEOSA-N 468.670 3.173 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(F)cc1 12574866 XFPKMRHDHBQBTR-NRFANRHFSA-N 492.523 3.144 0 40 JGAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1)c1ccccc1 12594892 IFAADURLXDRIDO-KRWDZBQOSA-N 476.558 3.235 0 40 JGAB Cc1ccc(C(=O)N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1NC(=O)c1ccco1 12617830 PTCGPXYTZZKNQK-KDURUIRLSA-N 466.582 3.103 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 12741044 SWUKMPBMQNQAGZ-OAQYLSRUSA-N 472.998 3.380 0 40 JGAB CC(C)(C)c1nc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)no1 12898280 FKZMSLYKQDUVBS-UHFFFAOYSA-N 499.618 3.259 0 40 JGAB CCCc1nnc(S)n1CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 12929740 ZUASJWXCOPMAOB-UVTDQMKNSA-N 465.988 3.025 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)cc2)CC1 12934069 ARCAKEPIBTVJRY-UEXGIBASSA-N 450.601 3.347 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 13039834 LCAWGRHCUCMHQA-UHFFFAOYSA-N 472.485 3.306 0 40 JGAB COc1ccc(CN(C)CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1 13058808 UMVBWCXVZJSJDT-MOSHPQCFSA-N 457.527 3.119 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CCc1ccccc1)C1CCCC1)OCO3 13494298 NTJMCORYOWGODS-UHFFFAOYSA-N 472.549 3.431 0 40 JGAB CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13495998 SPYWHINCHUVBIN-DEOSSOPVSA-N 476.581 3.216 0 40 JGAB C/C(=C/C(=O)Nc1ccc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)O 13579240 WBQJXAILVDTBCW-PEZBUJJGSA-N 457.527 3.236 0 40 JGAB Cc1sc(NC(=O)C2CCN(S(C)(=O)=O)CC2)nc1-c1ccc(Br)cc1 14093664 OFEXCWBGRRWNSD-UHFFFAOYSA-N 458.403 3.491 0 40 JGAB O=C(CN1CCN(C(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1cccc(F)c1 14196726 GREXYXDXWPUJOJ-RUZDIDTESA-N 484.572 3.488 0 40 JGAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)c1 14244100 XHZGMYFCCRCRDY-UHFFFAOYSA-N 459.549 3.402 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)c1 18244709 CHWFOSHERHAMDI-SSKFGXFMSA-N 460.486 3.109 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 20150688 GDURRJYTWFTNDI-KGYLXKDPSA-N 460.502 3.080 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2)cc1C(=O)N1CCC(C)CC1 20491861 DLWBFRBSPAHKKT-UHFFFAOYSA-N 468.579 3.232 0 40 JGAB COc1cc(C(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)ccc1OC(F)F 21332459 MUIFGDTZTYFSMJ-UHFFFAOYSA-N 460.433 3.439 0 40 JGAB COc1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1S(=O)(=O)N1CCCC[C@H]1C 21363527 SEKLUMDZIFHXOI-CQSZACIVSA-N 474.535 3.442 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(Cl)c1Cl 22531629 FIBSXLGDIHRZLX-UHFFFAOYSA-N 489.362 3.394 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CN4CCN(CCOc5ccccc5)CC4)C3=O)ccc2c1 22932280 DPDQZGIEAOYMNW-NDEPHWFRSA-N 488.588 3.270 0 40 JGAB COc1c(C)cnc(CN2CCN([C@H](C(=O)O)c3c[nH]c4ccc(NC(C)=O)cc34)CC2)c1C 31809533 GTUUOTYPZZMCTL-QHCPKHFHSA-N 465.554 3.090 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SCCC(=O)Nc3ccnn3C3CCCC3)nc(C(C)C)nc21 32870899 XOIKNURLYOZYCN-UHFFFAOYSA-N 499.641 3.456 0 40 JGAB O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 32899254 ADVVLZSZVJQLMI-KRWDZBQOSA-N 462.424 3.333 0 40 JGAB O=C(Cn1nc2c(Oc3ccccc3)nccn2c1=O)Nc1ccc(Br)cc1F 33175686 KKCRXMQTWMOGLK-UHFFFAOYSA-N 458.247 3.224 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](c1ccccc1)N1CCc2ccccc2C1 34863229 ZQTFPVDSMJLEJW-AREMUKBSSA-N 491.613 3.446 0 40 JGAB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc(NC(=O)CN2CCOCC2)cc1 40049340 OVUZDSPIXUDCME-UHFFFAOYSA-N 490.560 3.113 0 40 JGAB C[C@H]1C[C@H](C)CN(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1 40146761 CKYHERCRILDXBA-SFTDATJTSA-N 475.699 3.450 0 40 JGAB C[C@H](NC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)c(F)c1 40160979 PRQPUWJNFRYOIH-AWEZNQCLSA-N 454.495 3.062 0 40 JGAB Cc1cccc([C@@H](CNS(=O)(=O)c2ccc(Br)c(C)c2)N2CCOCC2)c1 48302516 RVHYRMNZZXTXIZ-HXUWFJFHSA-N 453.402 3.418 0 40 JGAB COCCCNC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4Cl)no3)c(C)c2c1=O 49001706 UHTFGJGGBBFJEC-UHFFFAOYSA-N 473.942 3.290 0 40 JGAB COC(=O)c1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(OC)ccc4OC)c32)cc1 49543278 GKVBENWYUOHBLQ-INIZCTEOSA-N 450.447 3.453 0 40 JGAB biogenic Cc1cc(=O)c(C(=O)Nc2ncn(Cc3ccc(Br)cc3)n2)nn1-c1ccccc1F 62577274 YYCPIIKPBOAPDR-UHFFFAOYSA-N 483.301 3.335 0 40 JGAB CCN1CCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(OC)c(OC)c2)CC1 101008189 RIJOFWYMOWFKMM-UHFFFAOYSA-N 451.523 3.053 0 40 JGAB COCCCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 108875233 PGGFLRNRTDTATD-NHAYFPRASA-N 487.622 3.253 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 138973908 VKJBJCPOILFWHN-IBGZPJMESA-N 452.507 3.405 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccccc1 197472894 OXKDVFWXFWAYQK-NRFANRHFSA-N 457.530 3.416 0 40 JGAB CSc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCOCC1 222663217 MOPJCTZTXZFUGV-UHFFFAOYSA-N 474.526 3.378 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 222838029 VOHGUJRTJIBMNP-RUZDIDTESA-N 462.546 3.469 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223054759 VEAGYQVBHUHSKI-OAQYLSRUSA-N 477.602 3.234 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)c1 223176445 BQPNTGPGIAEXIC-MRXNPFEDSA-N 450.557 3.134 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223654280 GTWZCMZWTAUSGY-KRWDZBQOSA-N 499.555 3.333 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223721980 MTYAAHSRCQNROY-UHFFFAOYSA-N 473.639 3.037 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223761568 CMLADUWMZUBVEN-SFHVURJKSA-N 480.030 3.440 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224366862 HWIHBYDHFHFQGR-FQEVSTJZSA-N 483.993 3.189 0 40 JGAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCOc1ccccc1Cl)=C2C 224580149 YTKLXPHGEBJEEP-UHFFFAOYSA-N 466.943 3.063 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224988483 PZGDRQVGUBJEHM-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225026997 MEEIZRNZTOUQSA-RTBURBONSA-N 477.602 3.232 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)ccc1OC 225308416 KITKMOKSOZBLNL-VXKWHMMOSA-N 451.552 3.489 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1 225322397 XORFBELYLFBFSA-YRNVUSSQSA-N 483.619 3.119 0 40 JGAB CN1CCC(Oc2ccc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)CC1 225373689 SQKIOKKPNVJMTH-UHFFFAOYSA-N 473.580 3.064 0 40 JGAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1N1C(=O)CCC1=O 225404660 OXKIPWLZRPJHAY-UHFFFAOYSA-N 460.552 3.047 0 40 JGAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225420874 JPPPUNXKKJPVKX-CYBMUJFWSA-N 466.972 3.498 0 40 JGAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 225426624 RZQGWNMAOJZPNB-UHFFFAOYSA-N 479.356 3.022 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3cccc(Cl)c3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257247810 JAPODPCAFYQJNR-RDPSFJRHSA-N 488.003 3.482 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OCC)cc2)c(Cl)c1 408527844 FTMBSDOPJDPRLC-UHFFFAOYSA-N 454.932 3.223 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc1ccccc1 408637088 XJAOBVTVOIHFCM-UHFFFAOYSA-N 469.003 3.471 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)c2)CC1=O 408651301 CCJKVROFCWBYLJ-UIFIKXQLSA-N 474.513 3.499 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 409120683 RTIJYRVCGAQLCH-QGZVFWFLSA-N 466.003 3.242 0 40 JGAB CN(C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)[C@H]1CCOC(C)(C)C1 618018224 WEOMXINOEWHVGX-QHCPKHFHSA-N 485.669 3.406 0 40 JGAB Cc1nc(C)n(CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)n1 643562880 UBRDSQJANRNGRA-LJQANCHMSA-N 467.614 3.204 0 40 JGAB CC(=O)N1CCC(CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)(N2Cc3ccccc3C2=O)CC1 1548348097 HGFNPHGBPIMKAQ-KRWDZBQOSA-N 459.550 3.167 0 40 JGAB O=C(NC1CCCCC1)[C@H]1N(C2CCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]12O3 1380873 ISEXPHXRTHUVGR-PUJHRNRVSA-N 463.578 3.167 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccc(Br)cc1 2786929 RHORIRFNDYPCRX-CVEARBPZSA-N 462.691 3.034 0 40 JGAB Cn1ncc2c1ncn1nc(-c3ccn(COc4ccc(Cl)cc4Br)n3)nc21 2803844 OATSIGNMWHNNCB-UHFFFAOYSA-N 459.695 3.327 0 40 JGAB O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 3201535 KMYDBOQXPHSEFB-UHFFFAOYSA-N 468.459 3.265 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1OC 6500981 TUHGMIFUXAISJQ-IBGZPJMESA-N 498.584 3.375 0 40 JGAB Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 8934450 HEAHETBZISRQSM-UHFFFAOYSA-N 488.331 3.130 0 40 JGAB biogenic COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 9260549 HWQMTQJHZNECMF-LZYBPNLTSA-N 493.285 3.242 0 40 JGAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1ccccc1 9284763 BWYRBALJZNNJRX-UHFFFAOYSA-N 471.608 3.388 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1CC(F)(F)F 9315171 BTNQDYLVPWHTNX-JOCHJYFZSA-N 479.455 3.478 0 40 JGAB CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1 9445101 AGPHWJKFIXJWKB-UHFFFAOYSA-N 464.975 3.206 0 40 JGAB CC(C)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 9716073 RNCQCPKYPJSQAW-UHFFFAOYSA-N 480.970 3.280 0 40 JGAB Cc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)cc1 9830927 JGDAPUKKAFTKLM-UHFFFAOYSA-N 452.873 3.346 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3F)n[nH]2)cc1 9837221 BNGOHBBDJQSFHL-ZDUSSCGKSA-N 463.560 3.417 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 9969275 UWHSQDZVZGONBA-QFIPXVFZSA-N 488.562 3.047 0 40 JGAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)cc1C 10105066 APYIMHZSGVAFAG-MRXNPFEDSA-N 457.534 3.184 0 40 JGAB O=C1Cc2cc(-c3csc(NC(=O)c4cccc(S(=O)(=O)N5CCCC5)c4)n3)ccc2N1 10223731 HDZBVXFJIHDNBR-UHFFFAOYSA-N 468.560 3.342 0 40 JGAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 10274117 GMHHGJNYWWVDDQ-NVXWUHKLSA-N 477.993 3.145 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCCCCC1 10544090 GRMOVICAMAOBSD-WOJBJXKFSA-N 465.660 3.358 0 40 JGAB O=C(N[C@@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12541569 CKOJLCXTLZXXTF-LJQANCHMSA-N 452.488 3.470 0 40 JGAB COC(=O)c1sc(NC(=O)CCSc2nncn2-c2ccccc2F)c(C(=O)OC)c1C 12593193 BHUHFECWUVFGLK-UHFFFAOYSA-N 478.527 3.470 0 40 JGAB CC(=O)N[C@H](C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)C(C)C 12735759 NQVJBSYJIYUQEE-YMDFIQGPSA-N 458.367 3.307 0 40 JGAB Cc1cccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2ccccc2Br)c1 12749072 NSMFCDJGVLVNFY-UHFFFAOYSA-N 474.384 3.402 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 12789591 TZTJXWIVUVFCKP-XUZZJYLKSA-N 466.538 3.455 0 40 JGAB O=C(Nc1cc2ccccc2c(=O)[nH]1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12814796 AKPXNMKRUQQSPA-ZDUSSCGKSA-N 496.408 3.392 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 12848356 OHRVDGHXAHOLER-LFPIHBKWSA-N 496.530 3.418 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2 13501562 VSQBXLNGHMNSKY-UHFFFAOYSA-N 478.480 3.018 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508951 IIGUEFRXSSFDOG-AREMUKBSSA-N 489.551 3.412 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1)c1ccccc1 13624788 DUQYRQKDPWZWFW-QUCCMNQESA-N 455.580 3.092 0 40 JGAB O=C(NCc1nc(-c2ccncc2)no1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 14170071 WJBLZQYGRPUEHM-UHFFFAOYSA-N 483.937 3.194 0 40 JGAB COc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)c(C)c2c1 14242403 PBYPTGHZBDRCEZ-UHFFFAOYSA-N 487.578 3.003 0 40 JGAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 14688336 REYWOFHNFQBTEF-UHFFFAOYSA-N 453.004 3.307 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(OC)c(OC)c3)[C@H]42)cc1 14945293 NMHNFLWQOIECAT-VOUFVQIRSA-N 490.512 3.055 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)Cc2ccc(Cl)cc2)CC3)ccc1F 15780605 PRINZXZFWKSXOQ-UHFFFAOYSA-N 466.962 3.370 0 40 JGAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1 15940797 YZXFXOCVUTUBLE-UHFFFAOYSA-N 458.440 3.411 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1Cl 15997230 KLNDWVFAKPPOLR-CQSZACIVSA-N 456.395 3.421 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)cc1 16555968 QDHUXNRVLXAWJB-UHFFFAOYSA-N 471.517 3.255 0 40 JGAB CN(C)C(=O)[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)c1ccccc1 19298205 DTUMIOSHTSXMJN-DEOSSOPVSA-N 499.633 3.448 0 40 JGAB CCC[C@H](C)NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 19856245 DPQDXUFYDAKKGT-INIZCTEOSA-N 480.583 3.221 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214131 SDXNQENKIUSARX-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20308589 MXBOZPSUGBVRJR-DEOSSOPVSA-N 478.545 3.386 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(C(=O)OC)cc1 22248796 DRFIKERPSZSOHK-UHFFFAOYSA-N 454.932 3.175 0 40 JGAB Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1CCc1ccc(Cl)cc1 22921842 RBWCZLNLJDEFMD-UHFFFAOYSA-N 457.018 3.080 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 23114318 XGPLUNJOAMMNEF-UHFFFAOYSA-N 473.576 3.488 0 40 JGAB C[C@@H](NCC1(N2CCOCC2)CCCCC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 23300476 SFRIUNGBIWNBCW-MRXNPFEDSA-N 468.520 3.004 0 40 JGAB O=C1CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccc(C(F)(F)F)cc2N1 24972215 RGQGQOSKJBMWRJ-UHFFFAOYSA-N 485.459 3.231 0 40 JGAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)N1CCN1CCOCC1 25356206 COCMFYKRIIOKSR-SANMLTNESA-N 492.601 3.217 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(C(=O)OC)c1C 25394172 NKYMKULVFQPCPB-RMKNXTFCSA-N 483.445 3.426 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 26890439 ZJWRVBPTEFKMRC-IBGZPJMESA-N 486.663 3.196 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)COc2ccccc2F)CC1 28693639 ZHLBOJTUVXFILS-DENIHFKCSA-N 450.938 3.141 0 40 JGAB O=C(CCN1CCN(S(=O)(=O)c2ccccc2F)CC1)N[C@H](c1ccccc1)c1cccs1 28845124 GPJRIDXBGAHDHI-XMMPIXPASA-N 487.622 3.489 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)Cn2nc(-c3cccs3)oc2=O)CC1 29983077 TZQIYVYQNVRXRE-AWEZNQCLSA-N 455.565 3.080 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)CSc3nc(O)c4cnn(-c5ccccc5)c4n3)ccc21 32722842 QLHIWJKFRBCYNG-UHFFFAOYSA-N 460.519 3.161 0 40 JGAB COc1ccc2c(c1)cc(C(=O)N[C@H](CCSC)C(=O)Nc1ccc3c(c1)OCO3)n2C 36569278 IQQJYQZPHRIOEU-QGZVFWFLSA-N 455.536 3.406 0 40 JGAB Cc1ccc(-c2cc3c4nn(CC(=O)NCc5ccc(Cl)cc5)c(=O)n4ccn3n2)cc1C 38487230 DBDUTZKEPQWZGF-UHFFFAOYSA-N 460.925 3.397 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OC 44901822 OIZKACBMJVRPEM-SFHVURJKSA-N 460.596 3.431 0 40 JGAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)cc2C)s1 49574905 PBLSBLCALHZXHQ-INIZCTEOSA-N 497.668 3.028 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1cc(C(=O)NCCN(C)C)ccc1Cl 58154287 SHQSJMZRFXFJTD-FQEVSTJZSA-N 462.953 3.164 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)CC1 67208014 UHSFKJNTJXUIJQ-UHFFFAOYSA-N 487.516 3.291 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(OC)cc3)cc2)cc1 67896344 UYMLMYIDNFFOJS-LEAFIULHSA-N 490.556 3.346 0 40 JGAB biogenic,in-vitro Cc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c(Cl)c1 72329685 NKGZYKWLHHYNMT-UHFFFAOYSA-N 467.869 3.392 0 40 JGAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 89866592 GCNWRUPWVSWSMU-UHFFFAOYSA-N 476.621 3.104 0 40 JGAB CCOc1cc(Br)c(CC(=O)OCCNC(=O)c2ccncc2)cc1OCC 95953842 RNZBRQIHYKYXLT-UHFFFAOYSA-N 451.317 3.157 0 40 JGAB COc1ccc(C)cc1N1C[C@@H](C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)CC1=O 97985861 YAHCFARXRIIRLP-LANLRWRYSA-N 479.558 3.209 0 40 JGAB C[C@@]12N=c3s/c(=C/c4ccccc4)c(=O)n3[C@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 100870404 IYVPFROPCLXBPX-PRVUAWRVSA-N 467.550 3.325 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1cc(C(F)(F)F)ccc1Cl 101388163 IDCSWVOQDAOJGU-HOTGVXAUSA-N 469.782 3.430 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccccc3N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)CC2=O)c1 102102589 VRQCBCQROLIZFZ-MAWNLIQYSA-N 458.514 3.489 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 108872325 LYSVUTKZGNSOBC-UHFFFAOYSA-N 461.559 3.393 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I 108988911 AKHWDWSRKKULMG-XNTDXEJSSA-N 486.331 3.349 0 40 JGAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)c1 111458837 GCAMXGPEXBIJIB-YMSBRDKKSA-N 482.565 3.278 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc2ccccc2c1 222819754 BIXNCBZRJBXTFM-UHFFFAOYSA-N 468.575 3.118 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222887174 IEXYMEMXGPROQF-SFHVURJKSA-N 489.613 3.143 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O 224027879 APZDPIGCUCJOEE-UHFFFAOYSA-N 488.031 3.229 0 40 JGAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224367932 VKEFDMIUNBTTHS-UHFFFAOYSA-N 481.412 3.186 0 40 JGAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224493285 RUQBWCCOHJJEJL-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224493330 RUQBWCCOHJJEJL-XMMPIXPASA-N 482.558 3.155 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 224510256 HELCIYKTACGQKE-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccccc4Cl)no3)s2)cc1 225010958 SJZWLFFRWMMKPB-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225083917 PSMWTYOEUKHRSC-UXHICEINSA-N 499.633 3.252 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)ccc21 225169049 CVOULZQZLQTLEV-UHFFFAOYSA-N 475.592 3.058 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225726364 NSKBGRGHASOKEO-QHCPKHFHSA-N 473.639 3.401 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408621522 LLRXHFFODFOWLM-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1 408637897 NWMKKSCWRXBBIC-SFHVURJKSA-N 491.452 3.064 0 40 JGAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)C2)c1 515553205 XFNHYQCSBCUWNX-LEWJYISDSA-N 490.604 3.378 0 40 JGAB COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524731892 NYKCTSJIRSQAKY-HXUWFJFHSA-N 465.502 3.313 0 40 JGAB biogenic O=C(C[C@@H]1COCCN1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643561044 YNHYBILPGZHNFM-HHHXNRCGSA-N 487.600 3.456 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 1341243 MARSOQUHKRECSR-UHFFFAOYSA-N 480.015 3.295 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 3252837 KDAJVRXIRKMPQG-UHFFFAOYSA-N 460.552 3.364 0 40 JGAB COc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 3506580 ZUOHTNRVAQTNTC-UHFFFAOYSA-N 486.521 3.151 0 40 JGAB CCOCCCNC(=S)N(CCCN(CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O 6192979 VLNGULNOVPWEBJ-UHFFFAOYSA-N 462.660 3.372 0 40 JGAB CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 6600899 OANIMVPCFIZCGH-UHFFFAOYSA-N 466.542 3.122 0 40 JGAB Cc1ccc2nc(COC(=O)/C=C/c3ccc(S(=O)(=O)NCc4ccco4)cc3)cn2c1 8710033 ABSJWYHQHFVOQD-YRNVUSSQSA-N 451.504 3.471 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCC(=O)Nc1ccc(C)c(C)c1)n2CC(C)C 9126648 ZGSABKZFGVKEIT-UHFFFAOYSA-N 497.596 3.074 0 40 JGAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NC[C@@H]2CCCO2)cc1 9238455 LUTTXMKSUXRNEA-ACRUOGEOSA-N 465.579 3.398 0 40 JGAB Cn1c(Cc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)nc2ccccc21 9338146 JTOBZDKIFYPTCN-UHFFFAOYSA-N 454.577 3.309 0 40 JGAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9390536 IZNDYUMMHLJUAU-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(Cl)cc2Cl)c(=O)n1CC(=O)NCc1ccco1 9540403 UEAPHMXXWGLNFU-KVKTZOSOSA-N 493.412 3.351 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)Nc1c(C)cccc1C 9588150 GFWVKSZYMRSDIT-UHFFFAOYSA-N 456.520 3.479 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCn2cccc2[C@@H]1C 9726677 KLFJNMDJJFVADY-SFHVURJKSA-N 460.600 3.077 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCc1ccc2c(c1)OCCO2 9743675 PTYZAMKOAKQCCB-UHFFFAOYSA-N 494.569 3.190 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(F)ccc1F 9761669 KBCDJTZQZKSRDZ-UHFFFAOYSA-N 470.837 3.109 0 40 JGAB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 9788797 MTMWIALKDKZHJG-UHFFFAOYSA-N 484.603 3.204 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c(C)c1 9806474 PIAUZJKRQAVVDJ-OAQYLSRUSA-N 457.596 3.137 0 40 JGAB COc1cc(CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccccc1 9820425 ZXSDQOLFRJKXQU-UHFFFAOYSA-N 462.502 3.391 0 40 JGAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(Cl)c1OCC(N)=O 10817341 RGIKHAXMDURIOP-UHFFFAOYSA-N 475.910 3.360 0 40 JGAB COc1ccc(OC)c([C@H]2c3cccn3CCN2S(=O)(=O)c2cc(OC)ccc2OC)c1 12361752 AGVCXBFVIOXGHW-QHCPKHFHSA-N 458.536 3.316 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498149 MQTZZZZCWZOLCQ-UGCAPWQASA-N 452.482 3.190 0 40 JGAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12679892 QQKMLDKXPBYIBR-HNNXBMFYSA-N 492.652 3.077 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 12754872 XJMVKNHSSXEJEI-HSZRJFAPSA-N 470.529 3.419 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)S5)CC3)n2)cc1 12756422 ZOACULSYPGOFHT-INIZCTEOSA-N 463.563 3.436 0 40 JGAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N(C)C)c1 12789471 ZZKSVHFTNMLNMW-XMMPIXPASA-N 473.639 3.132 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NCc1ccc2c(c1)OCO2 12871797 OLLDCLFDLZHGPH-KNQAVFIVSA-N 456.520 3.097 0 40 JGAB biogenic Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12916453 OHDJWJFQQZHOQN-FNORWQNLSA-N 490.935 3.255 0 40 JGAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504016 MRORNRDWEHIQEA-JOCHJYFZSA-N 454.550 3.496 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(CC(C)C)c4s3)CC2)cc1 13985037 NCMYRGRJYCHICA-UHFFFAOYSA-N 488.635 3.412 0 40 JGAB CS(=O)(=O)c1ncc(Cl)c(C(=O)OCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1 14236355 GMQQUXAUSVDESW-UHFFFAOYSA-N 483.949 3.191 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CCN(c2ccccc2F)CC1 15433396 VZAZHHUQVZXOCG-UHFFFAOYSA-N 451.951 3.226 0 40 JGAB O=C(COc1ccccc1F)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047850 SMCMHZDKHWOFRG-UHFFFAOYSA-N 477.495 3.256 0 40 JGAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 16066712 YICBDGVGSHQIPR-UHFFFAOYSA-N 499.633 3.347 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc3c(c2)CCC3)c1 16128525 WGWPOXUDCTVNAD-UHFFFAOYSA-N 474.560 3.491 0 40 JGAB O=C(NCc1cccnc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 16844291 CIUORZUZQGMJOE-UHFFFAOYSA-N 477.011 3.237 0 40 JGAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1ccccc1CN(C)C 24083931 IUVIZGHRZCSOMT-FDGLKFFFSA-N 461.653 3.076 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1cc(S(=O)(=O)N3CCCC3)ccc1C)O[C@@H](C)C2 24318932 IENHETZDJIXHHP-KRWDZBQOSA-N 458.580 3.432 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613370 MPQGNJUCHMXCAG-UHFFFAOYSA-N 454.951 3.346 0 40 JGAB CC(C)(C)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl 25263187 UZDLFTUUAYYBJH-HXUWFJFHSA-N 454.958 3.193 0 40 JGAB CCCN(CC(=O)Nc1cccc(C(=O)NC2CC2)c1)CC(=O)Nc1ccc(F)c(F)c1F 28934835 NJDDWOSPNJQVGU-UHFFFAOYSA-N 462.472 3.285 0 40 JGAB Cc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 31107907 MIGWPVNWQACKKV-KRWDZBQOSA-N 451.386 3.475 0 40 JGAB CCn1c(Cn2nnc(-c3cccc(F)c3)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 31734470 PDBFHMMVMCTYDU-UHFFFAOYSA-N 469.546 3.072 0 40 JGAB COc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3CC(=O)Nc2cccc(OC)c2)cc1 32097297 JPVUFZZEKGMDQQ-UHFFFAOYSA-N 451.504 3.085 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)NCc3nnc4c(Cl)cc(C(F)(F)F)cn34)ccc21 32830638 TWMIJQILWAZEQM-UHFFFAOYSA-N 487.891 3.044 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 32856083 AKNCENDUUBTZAX-UHFFFAOYSA-N 499.495 3.117 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1 32922219 YXJBOABSSQDPRI-JKSUJKDBSA-N 451.951 3.455 0 40 JGAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)c1 32933079 GWBAUIQXALEUCQ-UHFFFAOYSA-N 485.356 3.133 0 40 JGAB CCOc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)cc1 32996209 NUHDNRHHUMYJIM-UHFFFAOYSA-N 466.523 3.164 0 40 JGAB C[C@H](C(=O)N1[C@H](C)CCC[C@H]1C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 33040264 KLLKFQXZQKPNAF-BRWVUGGUSA-N 461.550 3.190 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(OC)c1 33326585 UGGARRQYHQZCMC-LJQANCHMSA-N 485.580 3.398 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)o1 35103646 OLSZFSLTWXSUCS-NDENLUEZSA-N 493.447 3.316 0 40 JGAB Cc1c(-c2cc(-c3cnn(C)c3C)n(S(=O)(=O)c3ccc(Br)s3)n2)cnn1C 36611651 XMQSDOIXXKFJMN-UHFFFAOYSA-N 481.401 3.362 0 40 JGAB NC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCCCC4)nc3c2=O)cc1 36685828 MTIGHWONSUNEFX-UHFFFAOYSA-N 488.573 3.248 0 40 JGAB COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccc6c(c5)OCO6)n4ccn3n2)cc1 38652211 GMIOSZCGKDTLFJ-UHFFFAOYSA-N 470.489 3.030 0 40 JGAB COc1ccc(OC)c(-c2cc(C(=O)N3CCN(C(=O)[C@H]4C[C@H]4c4cccs4)CC3)[nH]n2)c1 49026698 CYQURUNXXONTNH-SJORKVTESA-N 466.563 3.244 0 40 JGAB CCCS(=O)(=O)c1ccccc1C(=O)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 58162400 VHDBHWPBIYCDDW-HXUWFJFHSA-N 450.988 3.327 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(CCc2ccccc2)CC1 62424640 VHYPXYBKYVUHER-UHFFFAOYSA-N 483.568 3.492 0 40 JGAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)NCc1ccc(F)cc1F 67218748 LXTRYUPTVFRKFQ-UHFFFAOYSA-N 463.412 3.087 0 40 JGAB COc1cccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(OC)c(OC)c5)no4)ccc3c2=O)c1 67341532 FHVAEBLGZHUHII-UHFFFAOYSA-N 486.484 3.481 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc1N 71771984 HBXNAZYTLZUEMZ-UHFFFAOYSA-N 498.005 3.001 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@@H](C)N4CCN(S(=O)(=O)c5ccccc5)CC4)[nH]c(=O)c23)C1 89930123 RZMWTILIQFKWEO-JKSUJKDBSA-N 472.636 3.177 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 90421201 WGZMYGXOCKRUIY-UHFFFAOYSA-N 493.582 3.485 0 40 JGAB Cc1cc(C)cc(OCCc2nnc(NC(=O)CCN3C(=O)c4ccccc4C3=O)s2)c1 95116442 SPQRGXCYBMVKEP-UHFFFAOYSA-N 450.520 3.401 0 40 JGAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccsc4)CC3)O2)c1 96036633 HOBUVWJFSQRYKP-OAQYLSRUSA-N 452.580 3.160 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 96402878 VLBXGJZRXFCWFI-CROMWVBPSA-N 455.436 3.445 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)no1 100431561 HODQVFPJMNASCD-PUXZYTNCSA-N 490.560 3.034 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c(C)cc(C)cc21 100910605 YTWIBMRTBXVUMT-VHXPQNKSSA-N 487.603 3.018 0 40 JGAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1F 101488935 JZRRHVXPGUKTNO-IYBDPMFKSA-N 481.977 3.319 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 102129801 UCDDTZGTLXCNAY-BETUJISGSA-N 458.820 3.182 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 111909531 NNJLRZVLLXIIRP-JKALPCAWSA-N 454.935 3.070 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218178721 GYTUZDVWXFXFPM-MOPGFXCFSA-N 480.922 3.121 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223014356 TXZGZZIYSFZUNE-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223095747 NKHAMGLBYKNWOD-MRXNPFEDSA-N 472.036 3.377 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 224004051 BNVLWEOTAYHCTO-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224145009 YBVUWMIDDFTEGX-ZRBLBEILSA-N 465.594 3.194 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224325355 YUIRMBDGMYDECE-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224750063 GUWGIKJTPZJJDK-JOCHJYFZSA-N 477.602 3.171 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224830816 GDQZGAJVWXRHCY-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc21 225162564 ACRNCWGFXLQTFP-UHFFFAOYSA-N 456.305 3.391 0 40 JGAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225275709 WJMNLURYDGHAOS-RHSMWYFYSA-N 473.378 3.494 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc21 225731072 FAWFNZBQQJQBAU-RMKNXTFCSA-N 457.621 3.493 0 40 JGAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965039 PHNVYZJFKWYXEA-LJQANCHMSA-N 454.644 3.469 0 40 JGAB COc1ccc(C2(C(=O)N3CC[C@]4(CN(Cc5ccccc5)C(=O)O4)C3)CCOCC2)cc1 257262236 LKRLNDRIOCSALI-RUZDIDTESA-N 450.535 3.367 0 40 JGAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257316332 VFDHKDQFDUHMQY-KRWDZBQOSA-N 451.976 3.050 0 40 JGAB COc1ccccc1-c1cccc(C[C@]2(C(=O)NCCS(=O)(=O)N3CCCCC3)CCCO2)c1 257319363 VSBJCCRAKIQDHK-SANMLTNESA-N 486.634 3.386 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1COc2ccccc2O1 260910150 WZOARGZSAOJRLU-IBGZPJMESA-N 472.950 3.492 0 40 JGAB O=C(c1ccccc1)N1CCN(C(=O)c2nc(-c3ccnn3-c3ccccc3)n3ccncc23)CC1 306140599 UYNMMVASKCRXLP-UHFFFAOYSA-N 477.528 3.180 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1)C(=O)NC1CCCCC1 408600401 ASGOZSBDBHTMEA-INIZCTEOSA-N 460.552 3.110 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 408602831 JGXDIJSWXCOQCZ-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC 409014492 PQJYDPPKAPERSB-VVBXCHJUSA-N 451.497 3.015 0 40 JGAB CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cccc1OC 409194478 MCRRFCSAMKELSK-LTGZKZEYSA-N 481.574 3.479 0 40 JGAB Cc1noc(C)c1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccs1)C[C@H]2c1ccccc1 585107349 TXKYIIDGCDVBKU-RDPSFJRHSA-N 451.548 3.390 0 40 JGAB Cc1cc(NC(=O)CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)nn1C 585183578 WXSQFNFSORFGFR-FQEVSTJZSA-N 468.005 4.071 0 40 JGAB COc1ccccc1-c1cc(=NC(=O)CCCC(=O)N=c2cc(-c3ccccc3OC)[nH][nH]2)[nH][nH]1 621654856 LFCJMKPEIYEGPP-UHFFFAOYSA-N 474.521 3.075 0 40 JGAB CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CC2CC2)CC(=O)N1 643555982 CUHKLRPDBRUFOH-IBGZPJMESA-N 464.006 3.402 0 40 JGAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Br)cc1F 633874 SDDYFAKHNDICFL-UHFFFAOYSA-N 482.335 3.453 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1Cl 1754235 UKTMEUNPSLRMMN-PZHBDVNGSA-N 498.988 3.087 0 40 JGAB CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n21 1813017 BZNSFPQGBRDMFS-CNSVBDKNSA-N 452.532 3.098 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2N)c1 2618377 PQCYZMGSXKDACG-UHFFFAOYSA-N 485.595 3.032 0 40 JGAB Nn1c(S[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)nnc1C(F)(F)F 3227109 ZNCSKGQWNHDPLK-CQSZACIVSA-N 477.921 3.476 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 3501977 HWRAXKJBISRLEG-UHFFFAOYSA-N 462.506 3.414 0 40 JGAB C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 4017004 KNMUGUAMHXGASW-RXVVDRJESA-N 456.539 3.345 0 40 JGAB O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8742907 SDFDJNSQTCCFRD-GRLYAWNKSA-N 458.381 3.144 0 40 JGAB CC1(C)CCc2c(cc(OCC(=O)N3CCC[C@H]3C(=O)O)c3c4c(c(=O)oc23)CCCC4)O1 8878189 LOANKDLVQKMYIN-KRWDZBQOSA-N 455.507 3.230 0 40 JGAB biogenic CCOC(=O)c1sc2nc(C)nc(N3CCN(S(=O)(=O)c4cccs4)CC3)c2c1C 9057985 CGKNSZYRMMAGGU-UHFFFAOYSA-N 466.610 3.057 0 40 JGAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1 9124220 UYBYPXHRXYZFBI-ZIAGYGMSSA-N 464.397 3.267 0 40 JGAB COc1ccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 9223634 UWNFJTGWYCMEOS-UHFFFAOYSA-N 493.636 3.447 0 40 JGAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9438659 RURMOXMAJVZKDZ-UHFFFAOYSA-N 472.350 3.359 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4sccc34)cc2)C[C@@H](C)O1 9477900 VRQPNRRGCXOALH-ZIAGYGMSSA-N 478.621 3.220 0 40 JGAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)cc1 9650479 FUXKSCGRBCZAPR-UHFFFAOYSA-N 474.564 3.087 0 40 JGAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)OCc1nnc(-c2cc3c(s2)CCCC3)o1 9670851 XKDGJXSNLXWCQG-UHFFFAOYSA-N 456.455 3.376 0 40 JGAB C[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 9714022 FXHKQGGYGSLTHG-IBGZPJMESA-N 498.539 3.406 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C)ccc1F 9748741 QIUFAYREJNXVHR-GOSISDBHSA-N 461.559 3.131 0 40 JGAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CC(=O)Nc4ccccc43)C2=O)cc1C 9796095 KEDGTARLLRKXHK-MHZLTWQESA-N 468.513 3.084 0 40 JGAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 9798808 APJCOJNZTLXTJM-UHFFFAOYSA-N 490.969 3.065 0 40 JGAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Cc1ccccc1N1CCOCC1 9847658 WQLYTCALROFWQM-UHFFFAOYSA-N 492.542 3.449 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1 9906238 UFWKLAOMYCHPTI-UHFFFAOYSA-N 493.585 3.301 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1ccccc12 9925740 WBFCQEOLAAKJNE-HSZRJFAPSA-N 452.536 3.176 0 40 JGAB O=C(COC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1Cl 10767644 NAXPOONQFUQUQJ-UHFFFAOYSA-N 474.318 3.110 0 40 JGAB C[C@H](OC(=O)COc1ccc2oc3c(c2c1)CCCC3)C(=O)NNC(=O)c1ccc(F)cc1 11229819 BBWDTBKDJJOWSF-AWEZNQCLSA-N 454.454 3.222 0 40 JGAB CN(C)c1nc2cc(C(=O)OCC(=O)N3CCN(c4ccccn4)CC3)sc2n1-c1ccccc1 12520519 MGTXWKMGODMXDB-UHFFFAOYSA-N 490.589 3.054 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)cs1 12584167 RIMNVWNKCBERDH-UHFFFAOYSA-N 498.630 3.370 0 40 JGAB O=C(Nc1cccc(I)c1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 12589535 ZSKIKELIOZNLDJ-QGZVFWFLSA-N 470.332 3.473 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 12714563 CTBSWLOTQUKUIK-FQEVSTJZSA-N 481.578 3.481 0 40 JGAB CCOC(=O)C1=C(CN(CC)C[C@H]2COc3ccccc3O2)NC(=O)N[C@@H]1c1ccccc1 12761261 MKDFADSTSZKLQF-FDDCHVKYSA-N 451.523 3.020 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CC[C@@H](C)C4)CC2)cc1 12814412 SKNKGMVNCXDSQZ-OAHLLOKOSA-N 475.636 3.414 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccc(C)cc2)C(=O)[C@]31C 12868494 SJEYSECKMIIUIN-QMTYFTJSSA-N 460.534 3.225 0 40 JGAB biogenic CCN(C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)[C@H]1CCS(=O)(=O)C1 12891372 GQOALVUYAMFNKK-AWEZNQCLSA-N 453.914 3.006 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN(C)Cc2ccc(OC(F)F)cc2)c1 13030244 QKWBIXIPWPWGLC-UHFFFAOYSA-N 455.527 3.389 0 40 JGAB O=S(=O)(Cc1ccccc1)N1CCN(Cn2nc(COc3ccc(F)cc3)oc2=S)CC1 13073146 ZFOLQMWHNFLGJM-UHFFFAOYSA-N 478.571 3.029 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 13074592 YKRFLCSPNXLLLF-UHFFFAOYSA-N 495.509 3.442 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)NC[C@H]1CCC[C@H](CNC(=O)NCc2ccc3c(c2)OCO3)C1 13145965 XCAGQMOGFCMGPE-ROUUACIJSA-N 496.564 3.249 0 40 JGAB COC(=O)CCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 13149575 GTVLRABONIBQFN-UHFFFAOYSA-N 467.334 3.392 0 40 JGAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 13504045 LWCUWZJPHPBTMQ-QFIPXVFZSA-N 466.586 3.366 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O 14184965 JTUBLMVDPQJMRZ-HSZRJFAPSA-N 496.618 3.408 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1nnnc1-c1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 14242209 KIORROBNSWCHBM-LWYYNNOASA-N 496.612 3.076 0 40 JGAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1C 14401307 CEVZTICOYIHZGM-UHFFFAOYSA-N 460.552 3.463 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3O)n2C)S(C)(=O)=O)cc1 15019678 HWHGTZXFSLUARN-UHFFFAOYSA-N 496.014 3.180 0 40 JGAB O=C(CCC(=O)N1CCN(COc2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1 17206316 MGAVICWOGJOZNN-UHFFFAOYSA-N 477.896 3.110 0 40 JGAB O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1Cl 19890699 AJHCLYUZELMACO-QGZVFWFLSA-N 462.333 3.172 0 40 JGAB Cc1cc(C(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc(S(=O)(=O)N(C)C)c1C 21711773 GDUYFAWINBWFLD-UHFFFAOYSA-N 469.563 3.428 0 40 JGAB COc1ccc(-c2nc(C(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)cs2)cc1OC 22609660 DNONEVGKRNDFOR-IBGZPJMESA-N 453.564 3.458 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1)c1ccccc1 32248122 QLVWZXRSTHJUHP-CLJLJLNGSA-N 457.574 3.045 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)C1=O 32667960 CBVWWXUUPFYBDV-AREMUKBSSA-N 462.550 3.241 0 40 JGAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C)cc3)nnc12 33292052 KTINQFUQERABEH-KRWDZBQOSA-N 492.605 3.388 0 40 JGAB O=C(Nc1ccn(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 40103974 ALSHMABDUCWWSE-UHFFFAOYSA-N 479.484 3.430 0 40 JGAB CCN(C(=O)CN[C@@H](C)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 57270799 GUNFDUYXRBFODN-SFHVURJKSA-N 471.561 3.024 0 40 JGAB COc1cccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)c1 67291378 OPWXPQQATJHPMW-UHFFFAOYSA-N 480.590 3.166 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc2c(cc1Cl)OCCO2 69620445 OZZNWKCBTBCMLC-JOCHJYFZSA-N 471.941 3.330 0 40 JGAB CC(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cn1 96230889 YAVAKZXIPZWONE-UHFFFAOYSA-N 468.560 3.409 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1Cl 101169233 XDYAUXLPUVBBPG-IRXDYDNUSA-N 481.818 3.299 0 40 JGAB O=C(Nc1snnc1C(=O)N1CCCC[C@@H]1c1cccnc1)N1CCN(c2ccccn2)CC1 101377026 OREDETFCUYKVOA-GOSISDBHSA-N 478.582 3.050 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 113482245 ICQFDQPSUFREQE-STQMWFEESA-N 479.425 3.082 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 199418884 XXWNFPPXFNTFIQ-HXUWFJFHSA-N 469.291 3.080 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)s2)cc1 223104808 ZYKBAXBDYIHIQX-UHFFFAOYSA-N 497.396 3.381 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224610216 NBXRTNXARRNUOS-KRWDZBQOSA-N 480.030 3.415 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2cccc(OC(C)C)c2)S(C)(=O)=O)c1 224909962 SCVFEUVZNKJAGN-UHFFFAOYSA-N 464.584 3.224 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225064760 UNPUWFNCPQDOJB-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 225274455 OHENYVFLTWQCJX-GXTWGEPZSA-N 492.903 3.470 0 40 JGAB COc1cc(OC)cc(C(=O)N2[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N[C@@H]3CCCC[C@H]32)c1 251082922 YSEJRABLWRTTQZ-DNVJHFABSA-N 465.550 3.293 0 40 JGAB CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N(Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H]1c1ccccc1 257281030 ONJADCRZGSIPQL-QYOOZWMWSA-N 465.594 3.153 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc(C)cc1C)S(C)(=O)=O 260844207 GWUULNCHWUUOOW-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408656217 IOXLQGZELMXIOD-RJYYBVGHSA-N 466.456 3.243 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c1 408660505 LVKXLVPQJIJESP-DAQNBYSMSA-N 472.497 3.386 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)c(OC)c1 408669295 VRMMNMRPZPRHPV-ZOUOIUENSA-N 478.501 3.201 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cn1)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F 520358048 CWNTYRYRMKNICS-UHFFFAOYSA-N 474.489 3.250 0 40 JGAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCc1nc2ccccc2n1C 585261682 GDVHQZNTPNQLMA-HHHXNRCGSA-N 472.593 3.329 0 40 JGAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)c12 653541725 DTGXSZNAJXGWNC-QHCPKHFHSA-N 484.512 3.465 0 40 JGAB COCc1cc(C)nc(-n2nc(C)c3c2C=C2Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]2(C)C3=O)n1 1547138805 SFJKXQQCHGOYFW-VWLOTQADSA-N 476.489 3.235 0 40 JGAB biogenic COc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2cn4cc(Cl)ccc4n2)CCC3)cc1 1565556622 XSMPTGWKUZVEPA-UHFFFAOYSA-N 464.913 3.491 0 40 JGAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2c1 2352138 XHNHKYYTAHVIPG-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB COc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)c1 3363418 STHKGDJWBRQJAH-UHFFFAOYSA-N 457.581 3.261 0 40 JGAB CCCCCCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(CCC)c2n1 3406660 LGFBBIVZVLIKJY-UHFFFAOYSA-N 474.587 3.050 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(F)cc1F 3425827 ASOIPNWKGWRNAA-UHFFFAOYSA-N 452.479 3.325 0 40 JGAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 3534549 PDRCISDHWAFKKQ-CYBMUJFWSA-N 463.947 3.478 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 4388800 HDYKSGDSTLIGMB-FPYOTAMTSA-N 469.607 3.163 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 6547340 LSHGMRSGIKCLPE-QHCPKHFHSA-N 464.522 3.216 0 40 JGAB CC(C)[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789179 AGEVFDPCVCSAAH-BUEREQSYSA-N 488.544 3.170 0 40 JGAB biogenic COc1ccc(CN(C(=O)c2nc(SC(C)C)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8916978 FKTROVPBTXZFIJ-HNNXBMFYSA-N 470.016 3.469 0 40 JGAB O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 8966130 QZWYYFOWDJBRME-UHFFFAOYSA-N 469.607 3.439 0 40 JGAB Cc1csc2nc(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)cc(=O)n12 9056177 FTJRXFKFUPQRTL-UHFFFAOYSA-N 450.611 3.316 0 40 JGAB O=C(COc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9154978 NYYSOFLPSYZLMA-UHFFFAOYSA-N 468.906 3.332 0 40 JGAB O=C(CSc1nc(-c2ccccc2)n[nH]1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9216810 NQIYGUOFQXHIRW-UHFFFAOYSA-N 484.541 3.091 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1 9216869 LYXNPHAXSOIASW-GOSISDBHSA-N 495.626 3.486 0 40 JGAB CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1[C@H](C)NC(=O)c1ccccc1 9328922 VENPTYWGZCOBRB-LBPRGKRZSA-N 457.585 3.249 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)ccc1Cl 9441633 FGJJFWOQKURTMA-UHFFFAOYSA-N 464.849 3.405 0 40 JGAB Cc1cc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc12 9441655 YODZMAXNTIKGPS-UHFFFAOYSA-N 469.611 3.413 0 40 JGAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1=O 9493776 QZTUNIFZYFFHFZ-SFHVURJKSA-N 471.579 3.252 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)sc2c1 9877403 HROIVSAJMBPULG-UHFFFAOYSA-N 456.553 3.407 0 40 JGAB CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 10872558 RTOVQONPNZBULP-MRXNPFEDSA-N 473.551 3.004 0 40 JGAB CCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)NCC(=O)O 11867541 WJTSOUYLZPBWJZ-HXUWFJFHSA-N 498.576 3.158 0 40 JGAB biogenic COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497564 STBASNCJHGGJBO-NBCVKUGOSA-N 492.478 3.275 0 40 JGAB O=C([C@H]1CN(C(=O)COc2ccccc2-c2ccccc2)c2ccccc2O1)N1CCOCC1 12567463 UTRNCRYNWWMFAX-RUZDIDTESA-N 458.514 3.385 0 40 JGAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc(Cl)cc1 12602427 LLAQWAVNTAWLJG-IEIRFRATSA-N 460.043 3.387 0 40 JGAB biogenic,in-vitro O=C(CSc1nnnn1Cc1cccs1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12695398 UDNDGWWCWBXGIC-QGZVFWFLSA-N 457.581 3.400 0 40 JGAB COc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 13083500 IUSCACVSOLBUSN-INIZCTEOSA-N 492.511 3.151 0 40 JGAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1CCCO1 13121233 AOBKRZVTGPLBQR-APWZRJJASA-N 466.563 3.498 0 40 JGAB O=C(CSc1nc(Nc2ccccc2Cl)c2ccccc2n1)N[C@@H]1CCS(=O)(=O)C1 13127568 MGLNIVPSYVDLOE-CYBMUJFWSA-N 462.984 3.422 0 40 JGAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3OC)CC2)c(OC)c1 13504019 KTSFEMXCDFPJSB-QHCPKHFHSA-N 466.586 3.366 0 40 JGAB CCc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)sc2c1 13793664 HVIULFMZAQFGBM-FUHWJXTLSA-N 451.614 3.185 0 40 JGAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)ccc1Br 14240826 TZIHIPFVWOKIEX-MRXNPFEDSA-N 453.358 3.467 0 40 JGAB CCN1C(=O)[C@]2(N=C(NC(=O)C(C)C)N(C(=O)C(C)C)c3nc4ccccc4n32)c2ccccc21 14608204 BHESUYLKCMAWES-SANMLTNESA-N 472.549 3.235 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15609184 QWCGFFHSGJPRFU-IAGOWNOFSA-N 461.559 3.393 0 40 JGAB Cc1cc(C(=O)COC(=O)COc2ccc(N3CCCC3=O)cc2)c(C)n1-c1nccs1 16465366 KPROPBZQLVMICE-UHFFFAOYSA-N 453.520 3.482 0 40 JGAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C 20467088 KXCDQVZBMCDCMY-HEMHNPFCSA-N 462.606 3.423 0 40 JGAB biogenic,in-vitro COc1ccccc1N1CCN(C[C@@H](O)COc2c(F)cc(Br)cc2F)CC1 23224665 ICWJQYTVIXTYHB-OAHLLOKOSA-N 457.315 3.298 0 40 JGAB Nc1nc(COC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)nc(Nc2ccc(F)cc2)n1 23551790 HSGDBASUBFWGCV-UHFFFAOYSA-N 470.468 3.487 0 40 JGAB CCOc1ccc(-n2ncc(C(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)c2C)nn1 23671300 WITTYVTVWMDZAS-UHFFFAOYSA-N 489.605 3.451 0 40 JGAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 31466637 TXXBNQHCWBZMGL-WOJBJXKFSA-N 487.622 3.284 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)nc2cc(Cl)ccc21 32575555 LBPWGMXZZGLTSW-UHFFFAOYSA-N 468.988 3.023 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCCOC)S(=O)(=O)c1ccc(SC)cc1 33519673 JOLOYPDOJNESKJ-UHFFFAOYSA-N 452.598 3.155 0 40 JGAB O=C(Nc1cc(F)cc(F)c1)[C@@H]1CCCCN1C(=O)CN1C(=O)COc2ccc(Cl)cc21 40152751 SUIMGJJSBXSNIK-KRWDZBQOSA-N 463.868 3.363 0 40 JGAB COCc1nn2c(ncc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccccc1 40396497 ALSVTPICTPITIC-UHFFFAOYSA-N 455.474 3.007 0 40 JGAB Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1 41077466 CEGLKSBBXJEWFC-UHFFFAOYSA-N 463.538 3.224 0 40 JGAB CCOC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)OC)c1)c1cccc2ccccc12 58022959 NYRUVHOBPNEZTQ-NRFANRHFSA-N 456.520 3.056 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccccc1 72191489 JYOFAWVBTZHZOO-AWEZNQCLSA-N 453.524 3.218 0 40 JGAB O=C(CNC(=O)c1ccc(Br)s1)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1 89769727 FSIYKJPJSFOSCO-NSHDSACASA-N 458.328 3.161 0 40 JGAB O=C1/C(=C\N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 102578203 MJDSHRGHVMEKTK-JVVDOCDTSA-N 450.438 3.010 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222563136 CSBHTQOWCUWDPJ-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222745983 PIEQBKPULHTQHK-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222878336 LYKLTFOCWUYILN-INIZCTEOSA-N 481.565 3.063 0 40 JGAB Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)n2)c1 223162574 XFNHSTKCRLXXAF-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccc(F)cc1)O2 224494218 HBJBZVVDGOJDNW-QHCPKHFHSA-N 470.522 3.286 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 224743004 IJBDFBRLFQPSAM-FQEVSTJZSA-N 472.567 3.257 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccccc1 224772711 RZZOUBSBNSEVBS-UHFFFAOYSA-N 479.602 3.478 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225024846 XXRBQJQEBIRPKY-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225529132 FJJLMMOAHAMITB-IBGZPJMESA-N 484.578 3.161 0 40 JGAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225696483 ZUBLVRVVIMIHGW-NRFANRHFSA-N 495.645 3.445 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(CCc3ccccc3)S(C)(=O)=O)c2)cs1 226060324 WXZBZNWXCQLIII-UHFFFAOYSA-N 474.608 3.303 0 40 JGAB CC(C)c1nc(Cc2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)no1 226060474 AZDALQKNKCQGRZ-UHFFFAOYSA-N 460.531 3.323 0 40 JGAB CC(C)CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 245230132 LZMLSLOEAKZURG-BTKREZLGSA-N 485.669 3.471 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260826551 CLLRNBHAHXXVQH-LSDHHAIUSA-N 452.960 3.452 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1cccc(Cl)c1 408657214 GXHSZZYYFULMJE-PBFVBANWSA-N 450.878 3.447 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408678071 DXMJRFWILLZQNM-UHFFFAOYSA-N 482.002 3.291 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl 409124805 LUUMWXVOIBBVLB-UHFFFAOYSA-N 467.975 3.139 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1 409155325 QTTLIZMUXLZXBA-INIZCTEOSA-N 483.594 3.201 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)cc2)cc1OC 409199636 IIXQEEWCNIUVAD-UHFFFAOYSA-N 488.537 3.381 0 40 JGAB C[C@]1(c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)c2)NC(=O)NC1=O 512332961 DFANFFMUNQWOMI-XRHLQHRESA-N 470.529 3.385 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1CCc1ccccc1 524731702 HTNWKCNDUPIRQK-WOKGGPCBSA-N 490.648 3.351 0 40 JGAB biogenic O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2F)CCO1)N1CCOCC1 585286646 PRXMDULIMBXJQE-XMMPIXPASA-N 476.932 3.018 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 643556594 MALCWPVSQHFJIQ-HHHXNRCGSA-N 450.579 3.481 0 40 JGAB CN(C(=O)c1ccc2c(c1)CCCCCN(C(=O)c1cccnc1)CC[C@H](O)[C@H](O)CO2)C1CCC1 1615120572 LNRZQAHIIISWPK-LOSJGSFVSA-N 495.620 3.066 0 40 JGAB Cc1ccc(Cl)c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c1Cl 3296983 SQEARIZIRGNLQE-MDZDMXLPSA-N 457.335 3.374 0 40 JGAB aggregator NC(=O)c1c(NC(=O)COC(=O)c2ccc(I)cc2)sc2c1CCCC2 3351566 BRTJKTFYZPWSQM-UHFFFAOYSA-N 484.315 3.126 0 40 JGAB CCOC(=O)[C@@]1(Br)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O 4962432 KIDFJSYPWRQHNY-HXUWFJFHSA-N 466.353 3.474 0 40 JGAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ccccc2)CC1 8720646 WLTVEORTUYKECS-UHFFFAOYSA-N 454.379 3.397 0 40 JGAB CCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCCCC1 8824004 GPQWSGAEKQVCPN-UHFFFAOYSA-N 484.505 3.001 0 40 JGAB O[C@H](COc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1)CN1CCc2ccccc2C1 8833893 SXQYYQFUIJJVEI-HNRBIFIRSA-N 488.628 3.283 0 40 JGAB COc1ccc(Br)c(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 9125270 DMIZLWPWJPWXRD-CQSZACIVSA-N 488.338 3.440 0 40 JGAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)CNC(=O)COc1ccccc1)c1ccccc1 9129127 RVSOHCSZIOXMOC-VWLOTQADSA-N 462.502 3.422 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(C)c1 9205603 YFAWSPQDDBQTBO-UHFFFAOYSA-N 495.605 3.282 0 40 JGAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1=O 9253795 NAIWYCNYKICKNT-JOCHJYFZSA-N 457.433 3.412 0 40 JGAB O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)N1CCN(c2ccccc2F)CC1 9264455 AAEFEUWMANJPDK-UHFFFAOYSA-N 458.584 3.443 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CC(=O)Nc2ccccc21)c1cc(Cl)c(Cl)cc1Cl 9356091 WPLAYQFDZATQNQ-UHFFFAOYSA-N 462.742 3.398 0 40 JGAB Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 9531844 HNHXAFYEIZMNLG-IBGZPJMESA-N 491.038 3.444 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)sc2c1CC[C@@H](C)C2 9562143 UXEFMJNPBYYEPI-XXAQJILISA-N 461.584 3.489 0 40 JGAB CCOc1ccc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1S(=O)(=O)N1CCCCC1 9633704 ZKFFSSPGCLNBLG-UHFFFAOYSA-N 480.608 3.224 0 40 JGAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9730135 CULGTYOYPLHYFL-KRWDZBQOSA-N 453.520 3.280 0 40 JGAB O=C(c1ccccc1)c1ccc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 9738990 QORYTMAFVMUYQE-DEOSSOPVSA-N 456.498 3.184 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1Cl 9747876 HJPJHOLMITXDII-SFHVURJKSA-N 498.432 3.359 0 40 JGAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccc(F)cc2)CC1 9867348 KXRZOGLWJYPUAQ-NDEPHWFRSA-N 486.547 3.164 0 40 JGAB COC(=O)c1c(NC(=O)CSc2nnc(N3CCCC3)n2C[C@H]2CCCO2)sc(C)c1C 10517828 MATFOYVIAXSFBX-OAHLLOKOSA-N 479.628 3.253 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC 12479234 XXMCXIYDEPAUOT-IBGZPJMESA-N 494.596 3.250 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)C1=O 12548044 RNDLGVZMWYVTBK-SANMLTNESA-N 469.501 3.114 0 40 JGAB Cc1ccccc1N1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 12607617 GTFOAEPSVLYARS-JLHYYAGUSA-N 465.575 3.429 0 40 JGAB Cn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 12766202 KESNNBCMTYVDEW-UHFFFAOYSA-N 498.674 3.189 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N[C@H]2CCSc3ccc(Cl)cc32)c1 12810202 FXKXEAGOHXIMGW-INIZCTEOSA-N 455.941 3.429 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N1CCCN(S(=O)(=O)c3ccc(C)cc3)CC1)O[C@@H](C)C2 12891696 ORUYZTLOMQLHCQ-VQFGERMISA-N 470.591 3.263 0 40 JGAB COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 13079349 KSSZVIJIPDQXLS-XVNBXDOJSA-N 475.548 3.040 0 40 JGAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 13117791 FIRHJXADDUIHLY-GJZGRUSLSA-N 454.577 3.130 0 40 JGAB C[C@@H]1CSC(N(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccc(Cl)cc2)=N1 13149903 AFIDBHVKWRTCMF-FATZIPQQSA-N 484.965 3.394 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 13674706 LZYHKTKVXWRIMI-UHFFFAOYSA-N 458.580 3.219 0 40 JGAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 15969376 CSEIMFYFORZMLJ-HXJFWZBSSA-N 489.613 3.400 0 40 JGAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)C1 16164155 VZTLKBGUEWYFOM-OZBPMPHTSA-N 478.611 3.409 0 40 JGAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c12 19822767 XIEVZNLBQCBMBA-UHFFFAOYSA-N 478.662 3.478 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2F)CC1 19860881 JURZBHFHFIHOBQ-IBGZPJMESA-N 480.005 3.370 0 40 JGAB O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCC2 20479366 QNIOXNSYJPDZRM-PDWMJMLSSA-N 451.548 3.413 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 21138995 VEDFPHRQJPNFNF-MWDXBVQZSA-N 487.018 3.084 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc3c(c1)OCO3)C2)Nc1cc(F)ccc1F 21810259 SHGKSRXPWBJRMD-UHFFFAOYSA-N 486.500 3.478 0 40 JGAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)C1CCN(C(=O)OCC(F)(F)F)CC1 22192838 QQUARGYLXZMNDO-UHFFFAOYSA-N 483.443 3.255 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc1 22900678 MFUTYTMFURAVKA-UHFFFAOYSA-N 483.546 3.124 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCCN4CCOCC4)c4c3CCC4)sc2c1 22909006 NAWLHYROPXCRIU-UHFFFAOYSA-N 499.662 3.103 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1 23149189 KRQQNIIJLHXUTG-UHFFFAOYSA-N 471.579 3.165 0 40 JGAB CCN(CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)Cc1ccccc1 23196749 OGBYVOYXOOEBBW-XMMPIXPASA-N 471.667 3.465 0 40 JGAB O=C(c1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25040871 VNTLWNNCGAPHCC-UHFFFAOYSA-N 466.382 3.206 0 40 JGAB CSc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C(=O)N1CCOCC1 26117189 STZBKVHGCUHNNM-UHFFFAOYSA-N 466.650 3.260 0 40 JGAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 26934913 ZXSSOXVUAXYSGK-UHFFFAOYSA-N 454.914 3.396 0 40 JGAB Cn1ncc2c(=O)[nH]c(CCC(=O)N[C@@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)nc21 29652172 QBFLPPRNRFPOBJ-FQEVSTJZSA-N 495.465 3.390 0 40 JGAB CCN1CCN(Cc2ccc(CNC(=O)[C@@H]3CC(=O)N(c4cccc(SC)c4)C3)cc2)CC1 32933060 HPEFAWZIIUXBRQ-JOCHJYFZSA-N 466.651 3.215 0 40 JGAB CCOc1ccccc1NC(=O)Cn1ncn2c(C)c(C(=O)NCc3ccc(C)cc3)c(C)c2c1=O 33293018 DVKIHHUWLUSSRW-UHFFFAOYSA-N 487.560 3.389 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)C1 35325720 SMNXTOCUGCYVLO-ROUUACIJSA-N 478.622 3.016 0 40 JGAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c3ccccc3C(=O)N2C)cc1 40266225 FKHWHNAZVBDFJO-BJKOFHAPSA-N 493.585 3.495 0 40 JGAB COCc1nn2c(ncc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1 40397893 XSCZAPSFMJXITM-UHFFFAOYSA-N 467.957 3.233 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCC3)n2)c1 41104894 CYJZPXZWQCYAJH-KRWDZBQOSA-N 454.552 3.011 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NC1CCCCC1 57503226 ICSHJKROLPYMIM-UHFFFAOYSA-N 452.902 3.315 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1OC 67218560 FZOZXFYOCGNJAP-UHFFFAOYSA-N 493.585 3.207 0 40 JGAB COc1cc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc(OC)c1 67301291 MNERYRZDJNYUHW-UHFFFAOYSA-N 491.466 3.428 0 40 JGAB O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccccc1Br 71980646 RIWGPCQYAXODQH-IBGZPJMESA-N 459.340 3.367 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)cc1 101163737 STQGXWNDDBLNJT-IBGZPJMESA-N 491.375 3.456 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222606566 UQTMJHRBYATLST-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222808399 SCIGMNSUSOFCHA-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2C)no1 223102913 CIZPXIKGSOXEEP-HXUWFJFHSA-N 472.567 3.257 0 40 JGAB Fc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223151726 LAJHLPAFVMOXCC-PKTZIBPZSA-N 451.571 3.316 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)n2)cc1 223274714 KRLZPEONIBAULE-UHFFFAOYSA-N 490.607 3.136 0 40 JGAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)s1 223350164 LSFIHXSKQPGOJU-UHFFFAOYSA-N 464.544 3.329 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224241990 NLHOHZSWGVLIFF-OAQYLSRUSA-N 489.638 3.022 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224290441 WNZHHBVUKMLRNG-HXUWFJFHSA-N 483.993 3.189 0 40 JGAB COc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(C)C 224346416 HUIKNBQABFLGAB-UHFFFAOYSA-N 496.651 3.269 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225081416 ABUQQZUJRKHTNJ-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225432804 CSJJLBUOYVTKNP-QHCPKHFHSA-N 473.639 3.137 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225433441 NCZDZFYKXSLVLJ-OAQYLSRUSA-N 494.057 3.482 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4cccc(Cl)c4)no3)CC2)cc1 225502881 YAGXZTDIRILADQ-UHFFFAOYSA-N 490.969 3.116 0 40 JGAB NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccc(-n3cnnc3)c2)C1 257219789 DIDHMYKZDMDSDD-HHHXNRCGSA-N 451.530 3.495 0 40 JGAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC[C@H](Cc2cn3ccnc3cn2)CC1 257283325 OXVFKFSNCIKSIR-FQEVSTJZSA-N 461.566 3.216 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(C(F)(F)F)c1 260888462 AUUOTJHVZMQQJZ-ZDUSSCGKSA-N 478.876 3.081 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260907774 CWFSUFKOMMLQHX-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 261011158 UHZXPOKXTONFLU-MSOLQXFVSA-N 480.030 3.438 0 40 JGAB CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Br)ccc21 408609872 SIUANYTXIRSJDS-UHFFFAOYSA-N 463.719 3.434 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 408617603 HHCVRPDKXBHDGX-UHFFFAOYSA-N 491.349 3.202 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)c1 408663920 PCPNOBKXJYVSMR-CWFSZBLJSA-N 480.517 3.425 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408933650 BUYCNNCNWDNQOF-XQJRBFNUSA-N 484.961 3.079 0 40 JGAB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1NC(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl 575419581 UBNWCWGHKOMEER-HOTGVXAUSA-N 461.798 3.018 0 40 JGAB O=C1NCCN1CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 585274749 ZWVZHPNBFIDPAA-VWLOTQADSA-N 457.546 3.026 0 40 JGAB COc1ccc2occ([C@@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)c(=O)c2c1 604404782 RTFSSCLWOYBRGI-JOCHJYFZSA-N 455.470 3.494 0 40 JGAB biogenic Cc1cc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)no1 643559902 QOZUGLRSJUGBND-QFIPXVFZSA-N 484.597 3.387 0 40 JGAB O=C1CN(C(=O)CCCn2cncn2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643565890 RJAYMADOHNKPCL-UHFFFAOYSA-N 499.955 3.380 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 886137 LZOOHLZHTYEWSF-QFIPXVFZSA-N 478.509 3.256 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 901881 PQTXSRVCHOBSIF-IYBDPMFKSA-N 464.613 3.403 0 40 JGAB CC[C@H](OC(=O)c1cn(CC)c2nc(C)ccc2c1=O)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 2751214 XTWOTZNDUMAHLW-KRWDZBQOSA-N 496.589 3.338 0 40 JGAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccccc3OC)C(=O)N12 2967357 OWTWUCGIXIVBEJ-IBGZPJMESA-N 494.573 3.047 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 3216447 HFJSYIGLFZQQKH-UHFFFAOYSA-N 457.596 3.141 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccccc1)n2CC 6153620 YKXUZNVUKTZAQD-UHFFFAOYSA-N 460.625 3.495 0 40 JGAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC 6501480 YDLQFFRXSOGXKP-OAHLLOKOSA-N 475.615 3.119 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1 6548110 HQAMMSMEKJLXDA-UHFFFAOYSA-N 488.544 3.495 0 40 JGAB COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O 6906743 GCUMQFLUDKFIJH-DNVKUUNQSA-N 466.442 3.392 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1 8747839 ARJAOKUUIACETF-TZIWHRDSSA-N 478.574 3.363 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(C2CC2)c2c(OC)c(F)c(F)cc2c1=O 9053185 CKVRBAVXCYHAPP-SFHVURJKSA-N 456.445 3.137 0 40 JGAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 9112440 OXCGMVSCQXMSNP-LJQANCHMSA-N 492.663 3.465 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1N1CCOCC1 9208590 UWSNOMZZNUQDKY-UHFFFAOYSA-N 462.579 3.141 0 40 JGAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)s1 9391092 PSHQTDDIXVWXLJ-UHFFFAOYSA-N 482.594 3.213 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2ccnc2)cc1 9411798 PWWADHQNBHAPMO-HKUYNNGSSA-N 456.543 3.290 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2)CC1 9492992 GDRGKCXCISMRMZ-CQSZACIVSA-N 475.920 3.374 0 40 JGAB CC[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(C)cc1 9498557 JFKKHKPIFKZMQP-QHCPKHFHSA-N 471.623 3.184 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nncn2-c2ccccc2)ccc1C 9508340 INZMTTXNFJKUPQ-UHFFFAOYSA-N 459.597 3.337 0 40 JGAB CCCCn1c(N)c(N(C(=O)CSc2ccc3c(c2)OCCCO3)C2CCCC2)c(=O)[nH]c1=O 9576154 RYKQSKYQUIMBAW-UHFFFAOYSA-N 488.610 3.148 0 40 JGAB O=C(c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9587623 ZIPZACFIBVGBIZ-UHFFFAOYSA-N 475.311 3.197 0 40 JGAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1)[C@H]1CCS(=O)(=O)C1 9662802 YCKWCCUBCFSVPK-HKUYNNGSSA-N 485.631 3.134 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3ccco3)N3CCCC3)CC2)cc1 9669921 NCVUXRVXPKDSTH-JOCHJYFZSA-N 488.654 3.430 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)OCc1nc(-c2ccc(Cl)cc2)no1 9684230 XZKCRQDTCZBSLC-MRXNPFEDSA-N 455.945 3.498 0 40 JGAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9789110 KSMLKYUORLJUFW-DEOSSOPVSA-N 487.622 3.272 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1C 9950955 PITMLNUVPFPTKI-NRFANRHFSA-N 458.511 3.250 0 40 JGAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)NC[C@H]1CCCO1 10244014 CRBNLAQIAMPZHG-CQSZACIVSA-N 452.511 3.393 0 40 JGAB CSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 12311621 LQUZIUCRLMCYOP-UHFFFAOYSA-N 477.608 3.472 0 40 JGAB O=S(=O)(c1ccc(OCCn2c(C(F)(F)F)nc3ccccc32)cc1)N1CCOCC1 12525224 FCXBTUDDFIUAQK-UHFFFAOYSA-N 455.458 3.155 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)N3CCN(Cc4ccncc4)CC3)s2)c1 12550276 JOZZQAQGJCGMOL-UHFFFAOYSA-N 456.597 3.122 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 12559842 SEQHOLGCLMTORP-OAQYLSRUSA-N 456.543 3.253 0 40 JGAB C[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(-n2ccnc2)cc1 12728494 ZEBTXZFVOJTHTK-KRWDZBQOSA-N 453.506 3.105 0 40 JGAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12811767 PPCKZCDLVNBXKH-INIZCTEOSA-N 499.456 3.285 0 40 JGAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 12819806 BEYLCKGYIKNUNT-RUZDIDTESA-N 499.556 3.219 0 40 JGAB C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12886742 HMVKOKKAEYWATN-HNNXBMFYSA-N 465.978 3.301 0 40 JGAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cs2)cc1 12998310 RQIMJCGISNEXOL-UHFFFAOYSA-N 457.577 3.274 0 40 JGAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1 13069311 MBLJFYBIVGEAEI-UHFFFAOYSA-N 466.003 3.381 0 40 JGAB CCCCNC(=O)CSc1nnc2n(CC(=O)N3[C@H](C)CCC[C@H]3C)c3ccccc3n12 13085821 XOTHTCBBUMGOJB-IAGOWNOFSA-N 456.616 3.482 0 40 JGAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 13117514 QOPIIJKFTLROIA-DEOSSOPVSA-N 485.993 3.192 0 40 JGAB COc1cccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 13425356 QFUYKJODNIKYPF-UHFFFAOYSA-N 484.574 3.267 0 40 JGAB COc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 14138868 FGMPAXTXRZVTAP-FQEVSTJZSA-N 459.568 3.076 0 40 JGAB CCCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2ccc(S(N)(=O)=O)cc21 16678151 KQDWTNNGPIHCJG-UHFFFAOYSA-N 463.581 3.476 0 40 JGAB Cc1sc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)N(C)C(=O)CO2 19796445 JSHBTQVHOJEUNM-LBPRGKRZSA-N 476.514 3.097 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)cc1OC 20005343 PNLBZLHHEQHCBW-HXUWFJFHSA-N 458.511 3.371 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(C)cc1 20674534 VRLXJTZEGHEUSK-SFTDATJTSA-N 454.958 3.177 0 40 JGAB 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Cc1cc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)nc(N2CCCCC2)n1 257310761 UGLCNCTUHPZGPJ-NBGIEHNGSA-N 451.546 3.193 0 40 JGAB C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260937078 OTTCLQKDXVPEIM-OLZOCXBDSA-N 493.434 3.429 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 408661184 OITUGJOHSWGBHF-GOSISDBHSA-N 498.532 3.196 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408670670 XPOHSPOPWKDGPC-FJFAMUBHSA-N 474.557 3.428 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccc(F)cc1 408803319 NOKCQHXCIXBLMT-FBHQFGEZSA-N 496.560 3.345 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408933582 BKQGSTVFAYLZLE-BYHQVZLYSA-N 485.993 3.026 0 40 JGAB COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O 409248750 ILMXBCUUBQRDFU-NTEUORMPSA-N 474.329 3.082 0 40 JGAB CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OC 585272055 KZEBCLZJRSOTOG-HHHXNRCGSA-N 499.583 3.315 0 40 JGAB COCCC(=O)N1CCC[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 585285281 DHMONLKDNVNFFM-VWLOTQADSA-N 481.033 3.354 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)cc1 643570517 CWXVWUYHKMUGDV-NRFANRHFSA-N 487.984 3.223 0 40 JGAB COc1ccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)cc1 1615121195 NHKTYINEQOFJPY-LOSJGSFVSA-N 470.610 3.116 0 40 JGAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)c1 980572 XCJPXACMYIHXGG-VZIOXZNFSA-N 478.570 3.204 0 40 JGAB O=C(Cn1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1)NCCc1ccc(F)cc1 1339654 NQEUTWRMMVXVCA-UHFFFAOYSA-N 462.460 3.230 0 40 JGAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1)c1ccc(F)cc1 1339726 KDSHKAOJKGBYER-UHFFFAOYSA-N 456.481 3.316 0 40 JGAB O=C(c1cc2c(s1)CCC2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 3337624 AKOPQVYAPMEMAX-UHFFFAOYSA-N 455.399 3.146 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1 3431453 BKIMDFHBRKVDTE-KRWDZBQOSA-N 482.533 3.439 0 40 JGAB O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1 3770989 UGJBAOFPTSOORI-UHFFFAOYSA-N 487.262 3.165 0 40 JGAB COc1cc2cc(CN(CCCN(C)C)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC 6198442 RTRJPWPOLFHRHF-UHFFFAOYSA-N 468.623 3.374 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1 6631772 XZRKMWCEDQTRGQ-FQEVSTJZSA-N 466.542 3.121 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 8767403 ZNNIRJDQZQQSBG-LTGZKZEYSA-N 451.548 3.470 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 8816464 PLCGEKYDVROZTB-SFHVURJKSA-N 471.579 3.252 0 40 JGAB CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC 9124861 GAYLEPVGRJPRTD-MRXNPFEDSA-N 453.495 3.076 0 40 JGAB COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1 9206464 BJJFIHBHTVZMST-UHFFFAOYSA-N 463.874 3.282 0 40 JGAB COCCNC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 9238739 NMYLTYFRWXVFOS-ROUUACIJSA-N 459.959 3.129 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1 9253793 BVEGBMVFRUFNQN-IBGZPJMESA-N 455.580 3.237 0 40 JGAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2nc(-c3ccccc3)no2)cc1 9304674 AUHFMKWIOWNTIK-HSZRJFAPSA-N 488.569 3.477 0 40 JGAB CC(C)[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9409712 QILPQSUWNDOZDU-HSZRJFAPSA-N 484.574 3.130 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)c1 9518191 ZGUVCCZGMWRPMQ-UHFFFAOYSA-N 459.478 3.230 0 40 JGAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1 9518975 ZLRNGLIWSBGQAF-MZEUMTGBSA-N 457.534 3.407 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Nc2ccccc2N2CCOCC2)ccc1C 9539713 PNOBVZDIJICTCA-LJQANCHMSA-N 474.627 3.301 0 40 JGAB COc1ccc([C@H]2CCCCCN2CC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1 9580705 ZNJHIOVBVIIRTE-PXDATVDWSA-N 450.539 3.111 0 40 JGAB COC(=O)c1sc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(C(=O)OC)c1C 9664274 ZXIINZUGRMJCCO-UHFFFAOYSA-N 460.537 3.250 0 40 JGAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1 9699281 MBPAYCRMTXMPDS-HNNXBMFYSA-N 480.594 3.439 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1ccccc1 9882203 NNYGYUJKXRHQAZ-GOSISDBHSA-N 459.593 3.488 0 40 JGAB Cc1ccc([C@@H](NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)c2cccs2)cc1 9897250 FBMLRLBFDHZYBO-JOCHJYFZSA-N 452.580 3.123 0 40 JGAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916259 NLCRCTIFSUBVRF-UHFFFAOYSA-N 482.509 3.099 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1 9973696 KDUKDQHLXYLJDD-FCHUYYIVSA-N 493.468 3.178 0 40 JGAB Cc1c(C)c2ccc(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O 11867031 BFHXQUSBMKFWAJ-CCLHPLFOSA-N 484.593 3.147 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)NC(=O)N[C@@H]1C 12798877 HTKOBXXZXBTIDC-CQSZACIVSA-N 480.546 3.005 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1Cl 12913440 FCSXSQGWMYXNGU-GOSISDBHSA-N 450.944 3.086 0 40 JGAB COC(=O)CCn1c(C)cc(C(=O)COC(=O)C[C@@](O)(c2ccc(C)o2)C(F)(F)F)c1C 12993808 QPZGMKCCTAIFDI-HXUWFJFHSA-N 459.417 3.136 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCCCC3)CC2)cc1C 13010077 DFPLUOTWIOMCRO-UHFFFAOYSA-N 450.601 3.038 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3cccc(Cl)c3)CC2)cc1 13037914 NCEGVRRXTCKBMF-SFHVURJKSA-N 464.031 3.476 0 40 JGAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508486 DGUZIOXTRLSCLM-QFIPXVFZSA-N 467.913 3.215 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(OCc4ccccc4)cc3)nnc1n2Cc1ccccc1 16838080 AQHSGLFSNLLEJX-UHFFFAOYSA-N 478.512 3.365 0 40 JGAB COc1ccc(-c2nnc3sc(SCC(=O)Nc4ccc(C(C)=O)cc4)nn3c2=O)cc1 16890743 BIZFHJXYJYPRDY-UHFFFAOYSA-N 467.532 3.155 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc4nsnc34)cc2)C1 19077590 YOEZLFIWBQJALY-HUUCEWRRSA-N 488.591 3.153 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1OC 20809651 LMHURVYVKKPHTP-UHFFFAOYSA-N 492.981 3.279 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 22131921 VQMXRULFNSRHFD-FQEVSTJZSA-N 458.580 3.497 0 40 JGAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1C 22537330 CFIAXTFVPKUCJX-FQEVSTJZSA-N 460.596 3.197 0 40 JGAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1 22939171 QQUBQRBLKGAVQK-UHFFFAOYSA-N 464.566 3.500 0 40 JGAB CCn1c(CN2CCN(c3ccc(O)cc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 24165296 DVUGLELZYOUMNE-UHFFFAOYSA-N 483.638 3.259 0 40 JGAB COc1c(C)cnc(CN2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(NC(C)=O)cc34)CC2)c1C 31809528 GTUUOTYPZZMCTL-HSZRJFAPSA-N 465.554 3.090 0 40 JGAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1=O 32814303 VDFDGKWPODEMLL-LJQANCHMSA-N 494.726 3.028 0 40 JGAB COc1ccccc1[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1nccn1C 32842377 FPVIWHMPJNIDLN-QHCPKHFHSA-N 457.534 3.384 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 32966876 KPFAXFRTXDMKOH-OAQYLSRUSA-N 472.607 3.482 0 40 JGAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(CCO)C[C@@H]12 33429018 IURWXMLRTACEJY-FYYLOGMGSA-N 459.377 3.442 0 40 JGAB C=CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33536838 GZFQWYZFKWADOQ-NVNXTCNLSA-N 491.294 3.495 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 33939876 RKIHMNPLLJXBCB-NPJHTLEZSA-N 457.546 3.018 0 40 JGAB O=c1n(Cc2cccc(C(F)(F)F)c2)nc2c(S(=O)(=O)N3CCCCCC3)cccn12 49006301 IACWGXBDIRXDLI-UHFFFAOYSA-N 454.474 3.128 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nc3[nH]ncc3c2=O)cc1 51316450 YWIIVISBCWMOPN-UHFFFAOYSA-N 451.508 3.247 0 40 JGAB NC(=O)c1ccn(-c2ccc(NC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)cc2)n1 58313196 JANZAINKGKSLCM-HSZRJFAPSA-N 453.502 3.471 0 40 JGAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 64987696 BBJVRJXYEXBPDU-UHFFFAOYSA-N 470.485 3.317 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)n[nH]2)c(OC)c1 67197150 BBVWAEHRBFFCDB-UHFFFAOYSA-N 496.564 3.078 0 40 JGAB CCCCN(C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337781 HZYRFUOFSXOTJK-UHFFFAOYSA-N 482.050 3.330 0 40 JGAB Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)nnn1CC(=O)NCc1ccc2c(c1)OCO2 71327461 LVHVSULMTJJIHN-UHFFFAOYSA-N 462.293 3.191 0 40 JGAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCC(=O)NCC(F)(F)F)nnc12 89626443 TVQGTHNLSLLCAO-UHFFFAOYSA-N 477.468 3.121 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 89927722 LWYFEVKMCQDWMO-DYESRHJHSA-N 450.601 3.492 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@H]4C[C@@H]5CC[C@@H]4C5)CC3)cc21 100156430 MADKRCFUDKADEC-CLCXKQKWSA-N 472.586 3.044 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733348 LGCYBIKAQVWWSX-FQEVSTJZSA-N 485.650 3.249 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 223005612 YIDJNEAMSWAYPR-UHFFFAOYSA-N 458.631 3.480 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224128806 GDCLWWGDTWYKHG-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 224339205 OVKFITWSAWAVLA-GOSISDBHSA-N 476.595 3.005 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1OC 226056725 JHGALWZEWJYZRI-UHFFFAOYSA-N 488.566 3.060 0 40 JGAB Cc1cc(Nc2ccc(C(=O)N(C)C[C@]3(O)CCCN(c4ccnc5ccncc45)C3)cc2)nc(N)n1 257201971 AJWUHFWJKNQIMP-HHHXNRCGSA-N 498.591 3.158 0 40 JGAB O=C(CN1CCC([C@@H]2CCCCN2C(=O)C2CCN(Cc3ccccn3)CC2)CC1)N1CCCC1 257328080 XEAJMWRRXWXFAT-SANMLTNESA-N 481.685 3.009 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260947748 JLRXNOWNRQTMNA-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 408667605 UMXGKHRJLSOOFP-OYRHEFFESA-N 476.485 3.114 0 40 JGAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(I)c1OCC(=O)O 409022755 RUFXJTVHKFJSQT-WUXMJOGZSA-N 477.276 3.208 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(Cl)cc2)cc1 409058419 NCNPYSIKKZNFEG-QNFOJNSQSA-O 494.955 3.382 0 40 JGAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1cc(C(=O)NCCC(N)=O)ccc1F 591040344 MPOIOQTWIUTPPN-UHFFFAOYSA-N 458.490 3.178 0 40 JGAB COCCN1C(=O)C[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[C@@H]1c1ccccc1Cl 2037850094 STTDETPUXUWGLK-QPPBQGQZSA-N 471.001 3.267 0 40 JGAB COC1(C)CCN(C(=O)[C@H]2C[C@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)CC1 2056226692 XWIGQHQZCUNIIB-DENIHFKCSA-N 456.505 3.093 0 40 JGAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C 1341244 VSBRJTXLVPROFV-UHFFFAOYSA-N 473.624 3.204 0 40 JGAB Cc1c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 2625000 RECNXEDJLSKKQJ-NRFANRHFSA-N 456.502 3.283 0 40 JGAB CCc1sc(-c2nnc(SCC(=O)NCc3cnn(C)c3)n2CC)cc1Br 2793274 KELASLNRUVWGDD-UHFFFAOYSA-N 469.434 3.493 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 3358932 HCSAGUJEGQUBFE-HSZRJFAPSA-N 463.559 3.143 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6283263 KVSSSNVVAGMSOO-XDHUDOTRSA-N 474.565 3.401 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 8400819 HWOKLDYOPUEZLM-GFCCVEGCSA-N 473.942 3.389 0 40 JGAB CC[C@H](CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br 8437943 CRPWAPUJANUYFV-GOSISDBHSA-N 465.388 3.056 0 40 JGAB O=c1c2cc3c(cc2n(Cc2cccc(F)c2)c(=O)n1Cc1nc(-c2ccccc2)no1)OCO3 8593302 QBBNGTBJNGZWCV-UHFFFAOYSA-N 472.432 3.178 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)CC1 8846283 OLEYRJPFDCJXEG-UHFFFAOYSA-N 486.981 3.075 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8940667 LSJSCTYYLYAYPI-UHFFFAOYSA-N 490.947 3.233 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N[C@H](c1ccccc1)c1cccs1 9208024 NTDIHHSZEUJAPV-JOCHJYFZSA-N 489.644 3.162 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2ccnc2)cc1 9411793 PWWADHQNBHAPMO-IEBWSBKVSA-N 456.543 3.290 0 40 JGAB CC(C)c1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9416193 YSDKFWCPJOSSQL-FQEVSTJZSA-N 462.593 3.018 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)C1=O 9492539 SHKSUTWHBXAFDP-RUZDIDTESA-N 475.574 3.342 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nncn1-c1ccccc1 9507348 IMMHGTYTJBKTDL-UHFFFAOYSA-N 471.608 3.481 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)NC1CCCCC1 9519825 OMAKTQVPXJUAFN-UHFFFAOYSA-N 459.612 3.267 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1 9593006 NCHLHXPFAGFNHH-MRXNPFEDSA-N 470.485 3.210 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccccc2F)cc1 9763344 AGYAUGWZYJLLFV-HXUWFJFHSA-N 471.554 3.391 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1)N1CCCC1 9816529 OXJOOSXLNUVUOF-OAQYLSRUSA-N 492.619 3.158 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 9850046 ZQXWITACGUGKIN-UHFFFAOYSA-N 450.004 3.308 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)cc2NC1=O 9950962 RNEIKEDHYODPFQ-INIZCTEOSA-N 477.542 3.405 0 40 JGAB COc1ccc(C)cc1CCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 9994338 PVSXSZIAQIUSIG-QFIPXVFZSA-N 494.617 3.399 0 40 JGAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)c(OC)c1 10338459 PJJCWTPRHXITGP-KRWDZBQOSA-N 476.533 3.270 0 40 JGAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12696387 IUCHTPULMMIVAZ-UHFFFAOYSA-N 499.902 3.086 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12716196 BDQUQYDDUUYMQK-HXUWFJFHSA-N 454.531 3.262 0 40 JGAB Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(C)c1 12773267 KNJFAMNTVPLLFA-UHFFFAOYSA-N 451.976 3.052 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)c1 12790315 QVRQZISBVUJURP-GOSISDBHSA-N 475.615 3.149 0 40 JGAB CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)NC(C)C 12896122 RJXRLODFGIXWCY-KRWDZBQOSA-N 490.622 3.265 0 40 JGAB biogenic CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 12932593 CYVXZHXYWNOJTA-QGZVFWFLSA-N 468.579 3.149 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(Cc3ccccc3)CC(F)(F)F)CC2)cc1 12939129 KGOUOMZWWXQRSJ-UHFFFAOYSA-N 483.556 3.283 0 40 JGAB Cc1c(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C 12983642 FDLILOUKFKNWOP-UHFFFAOYSA-N 470.529 3.432 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)c(=O)n2Cc1ccccc1 13069942 WEFVLLVZTUHAGJ-SVFBPWRDSA-N 465.598 3.005 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 13150148 DGLODYIBQHVYNG-XMMPIXPASA-N 477.586 3.451 0 40 JGAB O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13164008 GRWNQRWHBQBJPE-MHWRWJLKSA-N 473.982 3.225 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2cc(F)ccc2OC)cc1 13581285 VRVPHZUYVUXZIE-UHFFFAOYSA-N 466.531 3.441 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 14069796 AUQRKGISZYCEMV-MRXNPFEDSA-N 469.563 3.126 0 40 JGAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 14123234 XKYHAXFWGQTWIP-MHZLTWQESA-N 455.514 3.195 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 14260229 SBIUOHRMBLAHKA-HXUWFJFHSA-N 481.412 3.360 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1-c1ccccc1 15048166 VZENTCKFGUYZRN-VWLOTQADSA-N 457.530 3.419 0 40 JGAB C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 15513079 KVUSEAPONDMNQZ-HNNXBMFYSA-N 473.580 3.426 0 40 JGAB CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959752 BDZUWLQMKUOURQ-YRIIQKNPSA-N 479.580 3.455 0 40 JGAB biogenic CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(OC)cc1 16678293 XFXQRTWJUDLQPB-UHFFFAOYSA-N 466.003 3.016 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1 16975215 WKQFTGTVAKRFOV-INIZCTEOSA-N 451.708 3.065 0 40 JGAB CCCC(=O)NC(=S)Nc1cc(C(=O)OC)ccc1N1CCN(C(=O)c2ccccc2)CC1 21577372 JWDKCMINMNRFOR-UHFFFAOYSA-N 468.579 3.049 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1C 33287628 VWMHSKHKFOQHJB-UHFFFAOYSA-N 480.546 3.341 0 40 JGAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c(Br)cc1OCC(=O)O 35213835 BIGDAMFBEZZAGL-AWNIVKPZSA-N 493.266 3.407 0 40 JGAB Cc1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)N5CCCCC5)CC4)sc3c2=O)c1 35461390 DFURGMPCQXJQSB-UHFFFAOYSA-N 494.621 3.029 0 40 JGAB CCN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 39985982 DZYGGOYIHCECEP-RMKNXTFCSA-N 462.015 3.208 0 40 JGAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)N3CCN(c4ccccc4F)CC3)c2=O)n1 49002635 FKOMUGGDNKJEKP-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB COC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414467 VCBOOLGUKJDXCF-DEOSSOPVSA-N 463.534 3.274 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414755 CGLVELVOMSJOCY-RUZDIDTESA-N 478.593 3.305 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415871 IILSUUDEINSIJY-VWLOTQADSA-N 478.593 3.387 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1)Nc1ccc(F)cc1 61695603 LJCSXEJKNMFWAX-UHFFFAOYSA-N 487.535 3.449 0 40 JGAB Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1CCO 67300222 AMZKYRPOZZQQAX-UHFFFAOYSA-N 460.303 3.294 0 40 JGAB CS(=O)(=O)c1nc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ccccn12 70004861 RHTZENGCKDBXIT-UHFFFAOYSA-N 489.601 3.312 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccc(F)cc5)CC4)c3CO2)cc1 97943719 AVJXIYJRXYRPJB-QHCPKHFHSA-N 477.540 3.166 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 102002081 QTRKMMZTWXYTMG-OALUTQOASA-N 497.573 3.084 0 40 JGAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc(S(N)(=O)=O)cc4)C3=N)n2)cc1OC 102726316 FAYCXNPOVKJHFR-UHFFFAOYSA-N 472.548 3.241 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222607828 IXXUCZOJODNPDE-LGKPFJOYSA-N 467.610 3.092 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222980048 PBVFVHLRFPPFAB-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223799370 DXKQKAPIODBKHZ-GOSISDBHSA-N 491.629 3.443 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 223850770 USHQLNLDCQSROE-GJZGRUSLSA-N 473.016 3.084 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223983387 VPRRGGFCSUOLLG-LJQANCHMSA-N 497.617 3.168 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 224093086 WQWRSQRBIAUJFW-QFIPXVFZSA-N 460.596 3.323 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224155627 KMMCXEHDWBTMOA-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)ccc21 225046073 PVKYRIVTWSVLGW-OAQYLSRUSA-N 495.582 3.336 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225433239 FBUKOXLJHYLOEL-HSZRJFAPSA-N 487.666 3.391 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225587366 FQQZXXSQMDDBOA-GOSISDBHSA-N 495.592 3.453 0 40 JGAB C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C[C@@H](C)O1 227003259 YOFYHFXUKDTXBY-GYSYKLTISA-N 490.388 3.050 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500390 JFRDHOVHFIKLKJ-NHCUHLMSSA-N 482.585 3.239 0 40 JGAB Cc1nc2ccccc2n1CCC(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3cccnc23)C1 257203640 AQYWYHISCASQBR-SANMLTNESA-N 458.566 3.168 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 408536429 ZKIKDYCIDBYNSG-OAHLLOKOSA-N 477.410 3.196 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)CC2)c1C 408621146 OGIWJPVIBWRBEQ-SFHVURJKSA-N 450.004 3.460 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639727 YIYZSBBBRNNZIF-LPHOPBHVSA-N 453.491 3.430 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccccc1 408651447 AYYHLNBYEDXBBU-HDLCADABSA-N 466.493 3.061 0 40 JGAB Cc1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408656019 IGCXCXPBMWDHQD-XJSUSFSXSA-N 497.773 3.312 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 409376083 UDJZPNCHGGPZJJ-UHFFFAOYSA-N 470.547 3.242 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1 521478147 AZWKNOVNNLPAAG-UHFFFAOYSA-N 493.585 3.235 0 40 JGAB COC(=O)C[C@H](c1ccncc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524730556 NDWUEWFCSPIQAT-NSYGIPOTSA-N 464.474 3.419 0 40 JGAB biogenic Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)c1 585270422 JLAHBDBJIRBWPO-UHFFFAOYSA-N 489.012 3.292 0 40 JGAB O[C@H]1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@]1(O)COc1ccc(Cl)cc1 585281722 QFHWMRFLHHWFRN-DQEYMECFSA-N 471.985 3.382 0 40 JGAB Cc1cc(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)ccc1F 1549166445 DKHVYQHFCLOFPT-RUZDIDTESA-N 478.612 3.111 0 40 JGAB Cc1nccn1CCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)c1 2037949461 AMIXWLNGQOSCOP-DQEYMECFSA-N 471.985 3.301 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C)c(C)c1 2147155 GFDZUPWISVEMTF-DYXWJJEUSA-N 468.623 3.354 0 40 JGAB biogenic COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cn(C)nc4C)c3n2)cc1OC 2753707 UOYXQPFMQHUAKD-UHFFFAOYSA-N 474.443 3.404 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 3228610 JGYLDLYBBLYRKA-UHFFFAOYSA-N 478.530 3.130 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)sc2c1CCCCC2 3423257 ZZTAEHWHAKRXJL-VWLOTQADSA-N 481.574 3.222 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6074647 PQLSNEDYODTDAR-OAQYLSRUSA-N 480.500 3.350 0 40 JGAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC 6443406 CZNIXYNDLKIARS-UHFFFAOYSA-N 482.650 3.335 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501266 RJVMGAONNXHSTL-LJQANCHMSA-N 470.549 3.493 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)c1C 8674598 BFPRSNHFUVCUQK-UHFFFAOYSA-N 456.349 3.419 0 40 JGAB CN(CC(=O)N1CCC(c2nc3ccccc3s2)CC1)C1=NS(=O)(=O)c2ccccc21 8724288 FGZABJCQQZSERT-UHFFFAOYSA-N 454.577 3.083 0 40 JGAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1=O 8727248 WKNBARCQOJBMMA-IEBWSBKVSA-N 467.547 3.306 0 40 JGAB CCc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1 8952118 MQPZBBCBBCGPEC-OQRWROFFSA-N 474.561 3.479 0 40 JGAB biogenic COc1cc(-c2nnc3s/c(=C/c4ccc(Br)cc4)c(=O)n23)cc(OC)c1OC 9189102 AUYXPNPYVMJKNS-LZYBPNLTSA-N 474.336 3.154 0 40 JGAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)CCS(=O)(=O)Cc3ccccc3)s2)CC1=O 9198794 LOAABUFNWORWTJ-GOSISDBHSA-N 484.603 3.311 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 9203481 YIXVFABIFUKPSG-UHFFFAOYSA-N 493.541 3.273 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1 9263686 XWBHCNDFVWNMIT-UHFFFAOYSA-N 453.543 3.295 0 40 JGAB CC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 9408702 GYFINYNELYCNQR-GOSISDBHSA-N 451.581 3.465 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1 9465957 YCZZEDJGCYCMDH-FOIQADDNSA-N 482.002 3.279 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)n2cc(C(F)(F)F)ccc2=O)ccc1C 9508649 KIFPDHWRGJPKLI-CQSZACIVSA-N 459.490 3.406 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1S(=O)(=O)N(C)C 9511169 AMIAYNQQOZYYLA-FQEVSTJZSA-N 467.547 3.044 0 40 JGAB CN1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2nc3ccccc3nc21 9582399 QRRKQIIEPSXATA-UHFFFAOYSA-N 465.579 3.291 0 40 JGAB CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1 9603843 XDEWGBUQGIJLMB-UHFFFAOYSA-N 476.624 3.154 0 40 JGAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1F 9640292 JXHWPKAMGZVHHA-QGZVFWFLSA-N 463.575 3.468 0 40 JGAB COc1ccccc1CNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739711 HFCHIGOXYUOQKN-UHFFFAOYSA-N 485.587 3.153 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)ccc1F 9748186 FZAMVWAXSGWBIJ-GOSISDBHSA-N 481.977 3.476 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 9765663 YOJHDIBZVMCGMH-VWLOTQADSA-N 465.575 3.480 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 9822262 PLSOPTZIZAUOFP-ZDUSSCGKSA-N 475.398 3.322 0 40 JGAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 11380065 MZXFIDJLGWVRJR-UUOWRZLLSA-N 460.515 3.412 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497338 UOKRRCFUXFRXEA-JLFWUPFSSA-N 496.560 3.183 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)n2N)c1 12530410 WYFGJWZWVXJTBX-UHFFFAOYSA-N 499.618 3.397 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@@H](C)C(=O)NC[C@H]3CCCO3)nc2c1 12548593 HDCKJIHVEOWBLL-LSDHHAIUSA-N 491.591 3.413 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 12573336 CZZFKBICAUWIFH-OAQYLSRUSA-N 472.998 3.380 0 40 JGAB CCOC(=O)c1sc(NC(=O)CSc2nnnn2C2CCCC2)c(C(=O)OCC)c1C 12789388 OTBQOALXFRHHBI-UHFFFAOYSA-N 467.573 3.242 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1 13000021 IBHMGPUGQIIXSP-UHFFFAOYSA-N 472.545 3.344 0 40 JGAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 13718586 PFHWWIUGZCEQPD-DEOSSOPVSA-N 499.571 3.156 0 40 JGAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1)N1CCC[C@H]1CO 13731113 HOQHPBSYTVQTHD-AWEZNQCLSA-N 451.957 3.347 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2scc(-c3cccs3)c12 14250104 VKSXYSRJEVFIHY-UHFFFAOYSA-N 490.607 3.359 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)C2=O)cc1 14737120 ZMGXMDAWZKLJBD-RUZDIDTESA-N 498.605 3.000 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCSc3ccccc32)c(=O)[nH]c1=O 15418417 LVOVNMBUTHLIRD-UHFFFAOYSA-N 479.606 3.064 0 40 JGAB Cc1ccccc1CN1C(=O)[C@@]2(c3ccccc31)N(c1cccc(F)c1)C(=O)CS2(=O)=O 15728274 ROWNOIITJXLCBQ-DEOSSOPVSA-N 450.491 3.295 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(=O)Nc3ccc(C)cc31)N1CCC[C@H]21 16001279 KZGDKLQOSJUMPD-GIMAVKCBSA-N 465.937 3.397 0 40 JGAB Cc1cccc(OCC(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16349804 WLUANNRMDBLGIC-UHFFFAOYSA-N 470.288 3.190 0 40 JGAB CCN(CC(=O)NCc1cccs1)CC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2 16562983 NUUZQRPDQVDYSO-CQSZACIVSA-N 463.625 3.298 0 40 JGAB Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(CCO)c3n2)cc1 16837858 POEFQGCICGKVEP-GOSISDBHSA-N 494.602 3.364 0 40 JGAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCc4cccc(OC)c4)c3N)n2)cc1 16954821 QJFLMJSZQLJUFN-UHFFFAOYSA-N 480.550 3.238 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 17294829 RGMHRSJEMLLGBB-UHFFFAOYSA-N 475.530 3.111 0 40 JGAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 17822605 OIBYEMPCLSAQQG-CQSZACIVSA-N 470.378 3.149 0 40 JGAB C[C@@H]1Oc2ccccc2N(CCC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 18012823 WMLRHWRZXCIWCU-AWEZNQCLSA-N 465.428 3.186 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 19501969 MZEBDEKYXLFBLK-HQKZVIGLSA-N 496.560 3.183 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 20018792 FGMCXYPBNHHKAR-UHFFFAOYSA-N 462.568 3.010 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 22230305 UVDNVYIDLCSUAB-VXFXUCHBSA-N 483.634 3.014 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 22231269 CEYKSWJOBHTVFG-UHFFFAOYSA-N 493.629 3.376 0 40 JGAB CCn1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)nc2ccccc21 24504924 JNYJOELHHHYBMY-OAHLLOKOSA-N 462.959 3.419 0 40 JGAB CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5ncccn5)C[C@@H]43)C2=O)cc1 25184961 PFHCKQJRTYUXCR-YWEHKCAJSA-N 496.571 3.314 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)cc1 29509669 BRKRQIPDEUCXNP-UHFFFAOYSA-N 497.573 3.220 0 40 JGAB COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1F)C(C)C 31811534 OAQHDLKVNYIFQD-DOTOQJQBSA-N 453.312 3.166 0 40 JGAB COc1cc(CN(C)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccccc1 32738633 FUXRBGZMCGXLTO-UHFFFAOYSA-N 453.520 3.265 0 40 JGAB C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 33696078 WACPNEAUSFBAGT-ZSOIEALJSA-N 461.814 3.286 0 40 JGAB Cc1cc2nc(CSc3nnc(NC(=O)COc4ccccc4Cl)s3)cc(=O)n2o1 35426831 GWVUCNIBCGOKCK-UHFFFAOYSA-N 463.928 3.411 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(F)c(Cl)c1 40477155 VBIROVZZTAQFJO-UHFFFAOYSA-N 480.809 3.486 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc(OC)c1OC 44839729 HKKMAPQVSSMWRU-UHFFFAOYSA-N 489.528 3.070 0 40 JGAB O=C(CCCNC(=O)c1ccc(Cl)cc1)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 48353701 DVZVYSIPXHXXFV-KRWDZBQOSA-N 458.864 3.425 0 40 JGAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)n1 49002632 BIKBASOGQXOOBU-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57606936 RHEDRVIRPIOQLR-QHCPKHFHSA-N 474.565 3.213 0 40 JGAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641002 VDLXWFDXMRBDOO-GMAHTHKFSA-N 478.553 3.449 0 40 JGAB O=C(c1ccco1)N1CCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCO5)cc2)CC1 57712562 SKFJAOWOXRWEFZ-UHFFFAOYSA-N 472.501 3.424 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)CC1 65591691 OZUTZHCQBHGMOG-UHFFFAOYSA-N 461.543 3.086 0 40 JGAB CCn1cc(C(=O)NCc2ccccc2F)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338536 OXDJQNVPBWZVSW-UHFFFAOYSA-N 499.612 3.100 0 40 JGAB O=C(NCCc1ccccc1F)C1CCN(C(=O)CCC(=O)N2CCc3sccc3C2)CC1 71817380 JYKUWEKBMBSSLG-UHFFFAOYSA-N 471.598 3.150 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1 96662934 UQWJTKKNQTZXPH-UHFFFAOYSA-N 462.424 3.215 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 100421118 CVSIBQILJRLHST-XHOYROJHSA-N 456.539 3.249 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 100422145 GKCOZSDBJLATDI-MGQBIDJDSA-N 498.535 3.285 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(C)ccc21 100877152 BGYNEASZAHNCQL-VHXPQNKSSA-N 489.619 3.346 0 40 JGAB Cc1cc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)no1 113560449 BWAFNWKPDFETKI-IXDOHACOSA-N 455.492 3.013 0 40 JGAB CCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)s1 223091778 FACTVFBSVJBXCF-UHFFFAOYSA-N 464.594 3.493 0 40 JGAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223289310 YNFCTISQOMSJGG-SANMLTNESA-N 476.573 3.477 0 40 JGAB COc1cccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 223486536 TXJMHVLNIWJEDA-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223879136 LOAPBFUKYAWNNJ-IBGZPJMESA-N 477.602 3.315 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(F)cc2)cc1 223904065 VOXQFCWGOXHBOV-UHFFFAOYSA-N 472.538 3.363 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224683044 HINAZRTYFXHOCM-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1 224696185 RAZYSGMWUJSCSF-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 225171254 PDBFRSKBBCVFBV-UHFFFAOYSA-N 466.972 3.418 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1COc2ccccc2O1 225247370 WZOARGZSAOJRLU-LJQANCHMSA-N 472.950 3.492 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225504644 IRRSQPCGPZDVNL-VWLOTQADSA-N 493.629 3.147 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225545030 IZIFCXLNPVSFLX-MRXNPFEDSA-N 450.944 3.474 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1C 226044843 XBAZCKUXZSDMSK-AWEZNQCLSA-N 467.385 3.364 0 40 JGAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257214013 CKDHENYJMGUZKU-DEOSSOPVSA-N 454.502 3.079 0 40 JGAB Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1 257232579 GLMUXEKXQXWDAO-UHFFFAOYSA-N 474.989 3.102 0 40 JGAB O=C(O)c1cnc(N2CCN(CCOc3ccccc3F)CC2)nc1COc1ccc(F)cc1 257293077 QOAHZHLLENDBEE-UHFFFAOYSA-N 470.476 3.233 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)Oc2ccc(Cl)cc21 260899950 QZTSBBASYAELIA-OAHLLOKOSA-N 450.822 3.404 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 260902875 XTMAZAYAZQOBGU-CQSZACIVSA-N 463.581 3.446 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N1c2cccc3cccc(c23)S1(=O)=O 408616510 ZIYWSBOAWLIJSY-AEFFLSMTSA-N 479.558 3.285 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(Cl)c1 408623719 SPZPCJFBTRHZRL-UHFFFAOYSA-N 472.954 3.070 0 40 JGAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 408630158 OLRMHFGWEMVTLX-LJQANCHMSA-N 480.590 3.422 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652394 CMBMQLFJYUGAGQ-LQXPYONDSA-N 460.486 3.156 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1 408653859 GAQOJTVKQQXZIO-OYRHEFFESA-N 478.501 3.338 0 40 JGAB COc1ccc2ccccc2c1[C@@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@H]21 408734347 XEAYETODTXGJFY-SFTDATJTSA-N 451.482 3.325 0 40 JGAB CN(Cc1ccccc1C(F)(F)F)C(=O)CNS(=O)(=O)c1ccc(Br)s1 523360935 GBNQXRBBWYQKSP-UHFFFAOYSA-N 471.320 3.466 0 40 JGAB COc1ccc([C@@H](CC(=O)Nc2ccc3nc(O)[nH]c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524729271 LSWYFGUUPCGFMD-OAHLLOKOSA-N 495.488 3.422 0 40 JGAB biogenic O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1Cc1ccccc1 524729360 QCADCNLAJKTUTI-IIDPJMFPSA-N 476.621 3.309 0 40 JGAB biogenic Cc1cccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)c1 585274067 VLVIPOOAZXYLRV-SANMLTNESA-N 451.567 3.303 0 40 JGAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCC(N)=O)ccc21 643571104 WZSFAYHFLULTLB-UHFFFAOYSA-N 465.598 3.006 0 40 JGAB Cc1cccc(C2=CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1C 1158937227 GBPXEBQFVBGVDD-MDNUFGMLSA-N 458.624 3.029 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(Cc1ccc(F)cc1)CC2 1549167678 RAYAZJSPLNZWIR-DEOSSOPVSA-N 465.569 3.323 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 918346 ZIBVEWMTZFVNFF-NRFANRHFSA-N 470.547 3.109 0 40 JGAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccccc3)CC2)n1)c1cccs1 1339741 CSZLYJRZCFHRAO-UHFFFAOYSA-N 473.562 3.003 0 40 JGAB aggregator COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 3353224 WECJCVPNMPJOJC-UHFFFAOYSA-N 481.574 3.170 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1 3358747 ONYABAOYOQBDDR-UHFFFAOYSA-N 462.428 3.174 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3N)cc2)cc1 3385506 AZTKZSQNPQNBTP-UHFFFAOYSA-N 475.534 3.046 0 40 JGAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 4178348 QILPOGYMVGMBGU-HXUWFJFHSA-N 488.540 3.316 0 40 JGAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 4411269 UIWHSHAEOPHGNO-ATIYNZHBSA-N 487.560 3.398 0 40 JGAB CC(C)C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6135030 PEGGYPZAHKFXSV-SFHVURJKSA-N 471.627 3.330 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 6632145 VVQIKDJUNFKIEX-HXUWFJFHSA-N 492.580 3.099 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(F)c(F)c1F 8686888 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JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 9511958 QAIDQYVKRZLLNG-UHFFFAOYSA-N 497.592 3.318 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1OCC 9579925 DVNUWNANUUSCIS-UHFFFAOYSA-N 464.902 3.058 0 40 JGAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713229 YDCNKHNZMRGQFC-UHFFFAOYSA-N 471.517 3.067 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1Cl 9713679 ZKVNBSRRZVXRGM-UHFFFAOYSA-N 488.031 3.182 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 9883862 SBHBWUAIOLHGSN-UHFFFAOYSA-N 487.578 3.131 0 40 JGAB CCN1C[C@H](CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)Oc2ccccc21 9933182 JPDOSKNYDQBHFK-FQEVSTJZSA-N 487.622 3.276 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2N)cc1 9980475 LYJCXAFZHMMPJE-UHFFFAOYSA-N 473.530 3.398 0 40 JGAB O=C(Nc1ccc2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 10021216 ZQUONDRFRJLMPO-UHFFFAOYSA-N 452.479 3.166 0 40 JGAB 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3.292 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1C 20009042 IVPYDNDGBYFFIV-JOCHJYFZSA-N 468.575 3.218 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20018834 ADHAXTMUIBIVDO-CQSZACIVSA-N 455.374 3.392 0 40 JGAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CCN(c2ccccc2)CC1 22358729 MOQOOGQNQDFXEB-FQEVSTJZSA-N 477.634 3.291 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1 23078690 RWVJFNBJFAEPAH-UHFFFAOYSA-N 463.538 3.232 0 40 JGAB NC(=O)c1nn(CC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)c(=O)c2ccccc12 23968506 FLPUAVSAJHZDIS-RMKNXTFCSA-N 496.523 3.013 0 40 JGAB CC(C)c1ccc(-n2nnnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1 24715508 UZJNGBMYQLXVHY-UHFFFAOYSA-N 466.611 3.026 0 40 JGAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25107033 WDGYEMBXRODVQF-SBUREZEXSA-N 495.027 3.354 0 40 JGAB CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccnc(N3CCCC3)c2)c1 30012424 YXSFMRFAVIVATP-UHFFFAOYSA-N 450.992 3.294 0 40 JGAB 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COCCNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1cc(C(C)(C)C)ccc1OC 9127679 AWESXXDTBXBLOV-UHFFFAOYSA-N 452.555 3.286 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 9283472 LMNYDUANHHZTRE-INIZCTEOSA-N 488.896 3.276 0 40 JGAB Cc1cc(C)n(-c2nc(SCC(=O)N3CCOCC3)c3c4c(sc3n2)COC(C)(C)C4)n1 9346059 BPHCTMIRMFLNOL-UHFFFAOYSA-N 473.624 3.296 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1C 9351462 IYZWAIYBZMVBIR-UHFFFAOYSA-N 460.596 3.342 0 40 JGAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCCN1c1ccccc1 9518938 YJAKGIKIAAOIJY-UHFFFAOYSA-N 466.339 3.249 0 40 JGAB Cc1nc2ccc(S(=O)(=O)NCCn3nc(-c4ccc(Cl)cc4)ccc3=O)cc2s1 9844700 RRWXGLKPZUIYKL-UHFFFAOYSA-N 460.968 3.460 0 40 JGAB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 9974051 PODPFWODSMTNQQ-RTWAWAEBSA-N 492.440 3.378 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)C1 10742351 QDISJVCQIIGSGJ-AWEZNQCLSA-N 467.975 3.237 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(CCc2ccccc2)CC1 11155350 QOKRTJPAWZBIRU-NRFANRHFSA-N 485.650 3.379 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)c1 11917340 UODZGNLAOBMNFP-UHFFFAOYSA-N 456.495 3.435 0 40 JGAB Cc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCC2)cc1 11998213 HGJBFJUQMXIKBG-JOCHJYFZSA-N 455.580 3.019 0 40 JGAB CCOc1ccc2nc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1 12226744 UWOYOSBPJVXHGX-UHFFFAOYSA-N 461.609 3.454 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Nc3ccccc3OC)s2)C1=O 12536636 QWHHTQRHGJKDGO-JOCHJYFZSA-N 498.590 3.271 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12753696 KGMHUFLGYZUOIB-NSYGIPOTSA-N 463.490 3.188 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CNc1ccc(S(=O)(=O)N3CCCCCC3)cc1)OCO2 12765952 WASOBYMQXSNKDO-UHFFFAOYSA-N 473.551 3.233 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1 12995880 PIHMSGZMWIVKQS-UHFFFAOYSA-N 458.580 3.298 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2C1=O 13112828 HYCOLHPPVUKLOF-AWEZNQCLSA-N 458.898 3.007 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2nccs2)cc1 13501645 LACIKBDECKMBRD-UHFFFAOYSA-N 472.592 3.277 0 40 JGAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)nc12 13790826 RXCHYBXLIFXTHQ-INIZCTEOSA-N 474.608 3.295 0 40 JGAB CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13956116 RKMPTYGHABKAPX-UHFFFAOYSA-N 454.940 3.459 0 40 JGAB O=C(CCNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 14242517 XJBJPQQSBKBNCX-JXAWBTAJSA-N 457.939 3.313 0 40 JGAB Cc1cc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)ccc1Br 14254884 OHQHNJWJLHZEKT-HXUWFJFHSA-N 463.397 3.496 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)cc1 15019814 JVCQYTFFAZZMNG-UHFFFAOYSA-N 459.597 3.303 0 40 JGAB O=C(NCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 15977008 ZEJGMRJFJTUFIC-UHFFFAOYSA-N 462.877 3.310 0 40 JGAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 17104956 JVSYURRNCLOAMZ-GFCCVEGCSA-N 487.969 3.375 0 40 JGAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)c1C 18409433 LSIIRMBGDGCJNK-MBSDFSHPSA-N 478.611 3.350 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 20150681 KVZJZJYOCXJZBP-AZXNSQLWSA-N 450.491 3.406 0 40 JGAB COc1cc(NC(=O)COc2cc(C)nc(N3CCN(c4ccccc4)CC3)n2)cc(OC)c1OC 21360929 ABAQGSUVROOERQ-UHFFFAOYSA-N 493.564 3.155 0 40 JGAB COCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 22276247 WSQRXFMAZIANLU-UHFFFAOYSA-N 455.374 3.106 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1OC 23074762 GUUKCXAITBPODW-FQEVSTJZSA-N 451.401 3.128 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 23123312 VPALTBSVFHJANS-UHFFFAOYSA-N 494.013 3.419 0 40 JGAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23956953 TXPNZJPKCBSHKB-DDVUFSRBSA-N 494.592 3.023 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 24609830 MAURPNPXUSWSHZ-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1 24763289 ZUTOLUQMWWNVHL-UHFFFAOYSA-N 471.579 3.394 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)n1Cc1ccccc1 25052942 LKKUVKGDZDOFKY-UHFFFAOYSA-N 497.602 3.437 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 25337894 VSDHLMHGGPYCRB-UHFFFAOYSA-N 493.585 3.483 0 40 JGAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 26566923 ZFVYHIOQUDCACE-UHFFFAOYSA-N 478.618 3.478 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N[C@@H]1CCOc2ccccc21 27261737 VZIQHCHPNMIDAD-OXQOHEQNSA-N 451.548 3.308 0 40 JGAB O=C(CCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc(F)c(F)c1 30593120 MFRRXNMQWMYVPP-UHFFFAOYSA-N 477.455 3.319 0 40 JGAB O=S(=O)(NCCc1cn2c(n1)CCCC2)c1cc(Br)ccc1Br 32809774 WZYAZEQGGZQRLU-UHFFFAOYSA-N 463.195 3.265 0 40 JGAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1)Nc1cccc(F)c1 35421575 YXEXHLMNMJXEDY-UHFFFAOYSA-N 451.542 3.450 0 40 JGAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3cccc(Cl)c3)CC1)cn2CC(=O)O 36356961 MYCPDDPHYABTNH-QHCPKHFHSA-N 471.941 3.331 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3 79480448 RIDBMXLQQXTAOX-UHFFFAOYSA-N 450.495 3.107 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1 222549407 LKGITFFCALYBQK-OAQYLSRUSA-N 499.633 3.208 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222749453 FAFUCLXECATYGU-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB C[C@@H](COc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223094026 JDTCDQFAFMENCF-LBPRGKRZSA-N 452.945 3.190 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1C(=O)NC(C)C 223599581 LRLFMVDMRCGBNJ-UHFFFAOYSA-N 458.540 3.013 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 223688271 IKKCWIZODJCXFK-UHFFFAOYSA-N 480.892 3.329 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224375706 CKFSVFLLRCOERL-UHFFFAOYSA-N 466.972 3.364 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224671088 CSBBFQWQTKABRZ-GOSISDBHSA-N 495.592 3.453 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(F)cc1F 224688958 XOGPHOSLAPRCTA-UHFFFAOYSA-N 451.539 3.033 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Br)cc2F)s1)c1ccccc1 224921153 LZVBNSITNGIQAA-UHFFFAOYSA-N 457.306 3.493 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-n1cnnc1 225499424 OCANMZOSNHGFSV-DHIUTWEWSA-N 472.578 3.014 0 40 JGAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@@H]13)O2 253406621 UUEVYRKTRLTHSZ-SKPFHBQLSA-N 499.558 3.128 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3cn4ccnc4cn3)C2)cc1 257233304 GORONTCCZZOISK-GOSISDBHSA-N 458.522 3.208 0 40 JGAB Cc1ccc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cn1 257261742 LIPQUKGPPBFZNV-VWLOTQADSA-N 455.530 3.079 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260776939 YGDDYOVZQLWYBT-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)c1C 409061200 XYFNMAFCCMKEQY-UHFFFAOYSA-N 467.595 3.475 0 40 JGAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 409339237 FZOFYOWAXXSAPC-UHFFFAOYSA-N 452.565 3.394 0 40 JGAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 409376099 UINKSBWYAJFZJA-OAHLLOKOSA-N 462.293 3.195 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c(C)c1 409392217 QEZSBLJGEFQDIJ-UHFFFAOYSA-N 450.568 3.221 0 40 JGAB O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccc(-n3ccnc3)cc2)C1 585108707 FTVVTYDAIXSZMG-WUMKDDEVSA-N 452.505 3.446 0 40 JGAB Cc1nccn1CCOc1cccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)c1 585273342 CAKANVYGLXOPBJ-RUZDIDTESA-N 455.530 3.052 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cc(C)cn1 585281089 WAOVJKWPWJYVQQ-MHZLTWQESA-N 499.583 3.451 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3C[C@H](C)O[C@H](C)C3)c2C1 643575073 FMYCZVOZOSUIHS-OYRHEFFESA-N 459.631 3.463 0 40 JGAB NC(=O)c1cn(C2CCN(C(=O)[C@@H](Sc3cc(F)ccc3F)c3ccccc3)CC2)nn1 1147535717 UDJMKZXQWOYKRZ-FQEVSTJZSA-N 457.506 3.352 0 40 JGAB O=C(Cc1noc2ccccc12)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555911 JAPKBUWKPRXEHO-QDPGVEIFSA-N 482.540 3.189 0 40 JGAB CCOC(=O)c1cnc(SC)nc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1 712241 YLPXFQLOQMMXNN-UHFFFAOYSA-N 467.016 3.470 0 40 JGAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cnccn3)c3nnnn3c2cc1C 1367462 PIDJOKOLZWJTLK-UHFFFAOYSA-N 467.489 3.256 0 40 JGAB CCOC(=O)c1c(N)n(C[C@@H](C)NC(=O)c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 3187129 YCINBSQNGGFEQD-CQSZACIVSA-N 477.521 3.179 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1 8782758 FUWKLQPIZHYIKQ-KRWDZBQOSA-N 459.568 3.115 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2ccc3c(c2)CCC3)c1 8826242 VZKBYGUSRVJKCF-UHFFFAOYSA-N 484.666 3.139 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 8988599 PCHXSVPBKQRERF-UHFFFAOYSA-N 489.395 3.090 0 40 JGAB COc1cccc(-n2c(-c3ccc(Br)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9108832 QLUGDAXEVUENHB-UHFFFAOYSA-N 480.322 3.114 0 40 JGAB NC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)C1 9203565 KRTNQPIDLNUQLU-NSHDSACASA-N 462.380 3.193 0 40 JGAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCOCC2)cc1Cl 9238736 NZMYVAFTRULLFX-MOPGFXCFSA-N 471.970 3.225 0 40 JGAB Cc1ccc(C)c([C@@H](C)CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1 9377914 KZHITZBKFYILSB-SFHVURJKSA-N 456.612 3.293 0 40 JGAB Cc1ccc(Cn2nnc3c(SCC(=O)N4CCN(c5ccccc5)CC4)ncnc32)cc1 9382967 GXFXYJHGLSZJHJ-UHFFFAOYSA-N 459.579 3.019 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)n2)s1 9467849 BOKBGIXTQXKEFJ-UHFFFAOYSA-N 467.569 3.449 0 40 JGAB CC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H]2CCC[C@H](C)[C@H]2C)CC1 9508250 CHYRHFPKLYMIRH-CSODHUTKSA-N 456.612 3.177 0 40 JGAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)nn1 9650578 KBHMPERHLFGKJU-UHFFFAOYSA-N 457.455 3.367 0 40 JGAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 9672114 QHLSXYCFWVZJDM-GOSISDBHSA-N 480.533 3.054 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nnnn1C1CC1 9789268 IRPMGSYQBSRUEK-UHFFFAOYSA-N 454.512 3.008 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccncc2)cc1 9973052 QYZDBEVSUBUCEL-SFTDATJTSA-N 462.458 3.173 0 40 JGAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(Br)cc2)cc1 10232118 DROKPVCWMTTYDA-SFHVURJKSA-N 484.310 3.159 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Br)cc2)C[C@H](C)O1 10238596 LTBFDHPBNGTDHE-GJZGRUSLSA-N 483.384 3.265 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccnc3)CC2)c1 12536263 UXAWXHASUNXDJH-UHFFFAOYSA-N 494.573 3.382 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)cc1 12559475 UISGNOMUBIJYMD-UHFFFAOYSA-N 456.543 3.486 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3csc(N4CCCCC4)n3)CC2)cc1OC 12739156 WIYTZLIGBQTSOD-UHFFFAOYSA-N 494.639 3.190 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(C2CC2)nc2ccccc12 12782165 HRXDUWNRUOLHIP-UHFFFAOYSA-N 451.548 3.063 0 40 JGAB Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)sc2n1 12783420 DFWOHVFVARTNLZ-HNNXBMFYSA-N 458.544 3.328 0 40 JGAB CCN(C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)c1ccccc1C 12811899 XFSUVBLWAFZVOZ-UHFFFAOYSA-N 451.552 3.146 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)sc2c1CCCC2 12987467 MXVVFCOKXACUDO-AWEZNQCLSA-N 472.548 3.352 0 40 JGAB Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O 13141157 YKSRGSVLNDOVAN-UHFFFAOYSA-N 452.517 3.298 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)Nc1cccc2ccccc12 13164650 JVRGQLWBQWMKNY-MRXNPFEDSA-N 467.547 3.129 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502439 YSGSXXQJRGBIDM-WZONZLPQSA-N 479.562 3.151 0 40 JGAB Cc1c(Cl)cccc1N1C(=O)C[C@@H](N(O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)C1=O 13513969 FEZYELBIOOXFPY-QZTJIDSGSA-N 476.316 3.265 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 14235227 VROXGMZSXIEFLN-UHFFFAOYSA-N 482.071 3.463 0 40 JGAB CCCCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1[C@@H](CC)N(C)C 14239100 KNAQBFIFCKNIBQ-HXUWFJFHSA-N 481.688 3.404 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)cc1OC 14246569 HVPJLGKOJHKQDZ-UHFFFAOYSA-N 458.580 3.049 0 40 JGAB CCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c(=O)n2C 15880433 DHBACTDWWHUCRQ-UHFFFAOYSA-N 470.835 3.113 0 40 JGAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(OC)cc3OC)co2)s1 16047765 XGUAPASQMFVLND-UHFFFAOYSA-N 477.520 3.369 0 40 JGAB Cc1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C 19163989 BYCQKNWBRQWAJQ-UHFFFAOYSA-N 461.628 3.297 0 40 JGAB Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236444 YBMPGLRAKINCFV-DHLKQENFSA-N 491.640 3.042 0 40 JGAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccccc1 19818021 KNLLJRMVAQWKLZ-JWQCQUIFSA-N 482.584 3.410 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 22700125 QWOACDLACAYRBB-IBGZPJMESA-N 486.512 3.153 0 40 JGAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N[C@@H](C)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 23099103 UEVLKEJKOFPIOX-LBPRGKRZSA-N 499.515 3.350 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccc(F)cc4)no3)c2)C[C@H](C)O1 23221388 MTMXHNXCZBWHNU-GJZGRUSLSA-N 475.498 3.031 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(Cc2ccncc2)CC1 23968671 SLWCNSAZGUOTDD-UHFFFAOYSA-N 497.020 3.444 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(N2CCCC2)cc1C 24821379 BICSQTCXGVGUTN-UHFFFAOYSA-N 452.555 3.266 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 25785262 XVJXAMYJSOIQMZ-VWLOTQADSA-N 494.592 3.087 0 40 JGAB Cc1cccnc1NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 27651283 BRCFTZBWFCIPQI-SFHVURJKSA-N 451.552 3.455 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)c(C)c1 32615649 DQJDZDQOYRIHET-UHFFFAOYSA-N 465.535 3.205 0 40 JGAB O=C1CN(C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c2ccccc2N1 32850696 CUIXPXGYRGVSQF-UHFFFAOYSA-N 458.927 3.420 0 40 JGAB CCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(CSc2nc(C)cc(O)n2)cc1 33803337 ISFZSCRYEAOOQN-KRWDZBQOSA-N 453.586 3.039 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 34874241 SLBGBPRMDYQFLN-UHFFFAOYSA-N 466.003 3.417 0 40 JGAB O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F 34876935 ZFNSHVXPQDLQOY-BZDHPDOMSA-N 459.399 3.276 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 37200165 SGTYSVPLVNPRLV-SIBVEZHUSA-N 491.617 3.450 0 40 JGAB CN(C(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)C1CCCCC1 57504371 YRYPVGMYLCREKJ-UHFFFAOYSA-N 450.474 3.143 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589716 WWZGGVFZDBDOSG-NRFANRHFSA-N 466.586 3.333 0 40 JGAB O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 71826874 XMJBAFSXSXTOLJ-UHFFFAOYSA-N 477.348 3.485 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O 96298538 DOCFZSCSWDVYBE-HRFSGMKKSA-N 485.544 3.413 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 140934886 VDDRMEGABVKBRC-CQSZACIVSA-N 461.312 3.301 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222466342 IHYJICHXUJXDDJ-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB COC(=O)c1cn(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc12 222604401 GXJRJGXUOWMMGZ-UHFFFAOYSA-N 458.492 3.043 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)CC1 222630171 DMWXTNNZVREPEV-KRWDZBQOSA-N 466.003 3.160 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccncc1 223129374 OTHGJTGRCKVMBU-LOSJGSFVSA-N 476.650 3.248 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223691470 ACVSGIUIVJGBIJ-ZRBLBEILSA-N 467.610 3.360 0 40 JGAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1N1C(=O)CCC1=O 223828740 XOBWWDOOWWSWLM-UHFFFAOYSA-N 460.552 3.047 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224178577 KVBZMHZZPIXHRN-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB O=C(CSCc1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224320372 VXKXWSRXIAOGNY-UHFFFAOYSA-N 452.573 3.039 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224569463 NYLSJMSNXDXZMB-HSZRJFAPSA-N 491.629 3.480 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224757501 RQYFUVWVEGTHJN-JOCHJYFZSA-N 495.592 3.310 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)CC1 225212820 MDOLZSZXNJPWKH-UHFFFAOYSA-N 459.612 3.207 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 225367530 PUJZRJOAPQBLND-OAQYLSRUSA-N 466.003 3.242 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655386 MWAOLEFZBHHOFK-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 231644562 OCHVHNHWMZKXQV-DBYOASNMSA-N 450.491 3.406 0 40 JGAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)no1 245229858 HODQVFPJMNASCD-MYHNTRKESA-N 490.560 3.034 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260937285 IIVZOEQYJLZVPY-PMACEKPBSA-N 459.612 3.093 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260967258 LXJIZLMOBOSVGK-GCJKJVERSA-N 477.602 3.314 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1 408630440 UQUFJXZEIWVNLZ-UHFFFAOYSA-N 496.541 3.478 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)cc1 408637893 NWMKKSCWRXBBIC-GOSISDBHSA-N 491.452 3.064 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 409060941 XDXYIWZRNGFUDR-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB Cc1ccc(C)c(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409376358 XNVGIQQMACZWFV-UHFFFAOYSA-N 470.526 3.488 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3c(C)noc3C)CCO2)C1=O 643557242 RDVKQZULBXNDPQ-VWLOTQADSA-N 455.555 3.157 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1 903479 FSRPDPACFHXPAH-NRFANRHFSA-N 492.580 3.228 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 926665 VKSAAIPBCHWLSH-UHFFFAOYSA-N 452.559 3.029 0 40 JGAB Cc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccco4)sc3nc2=O)cc1 2262834 DYEUOEXHQHOAMO-HAHDFKILSA-N 493.548 3.404 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc2c(c1)OCCO2 2459453 RVFCMNFARTZCMY-UHFFFAOYSA-N 453.545 3.383 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1 2650076 PCUNCOIBDCFEGQ-UHFFFAOYSA-N 489.981 3.383 0 40 JGAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1sc2ccccc2c1Cl 3536335 GSEXPAREWRYGCI-UHFFFAOYSA-N 478.979 3.245 0 40 JGAB COc1cc([C@@H]2[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OC(C)(C)C)ccc1O 4111552 NEGISBZIWNYBCL-RGKFVRLKSA-N 450.528 3.124 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6134591 NBHGBFZJNHSVBU-KRWDZBQOSA-N 475.596 3.025 0 40 JGAB CCOc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1OC 6148084 JQZJLTKTIBWBKR-UWVAXJGDSA-N 454.470 3.363 0 40 JGAB O=C1[C@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1cccc(C(F)(F)F)c1 8666234 GCUZZESXKVAPOO-HXUWFJFHSA-N 495.523 3.242 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 8685484 WKQKQEYXBGYQAH-SXYIGIQMSA-N 481.014 3.121 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cc(Cl)ccc2O)cc1 8995182 TVCCOJQSNJDJMW-QFIPXVFZSA-N 467.909 3.193 0 40 JGAB CC(C)CCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O 9090173 PMVUZFUMRLDTSC-KCWPFWIISA-N 460.578 3.439 0 40 JGAB biogenic Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 9292062 GKJKOAYULSLPDV-UHFFFAOYSA-N 453.905 3.148 0 40 JGAB CCn1cc2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1 9299855 LKNOHHHJUAMCHG-UHFFFAOYSA-N 479.562 3.409 0 40 JGAB COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)cc1 9435720 OGBTXWYUPRCYQA-IVLCIQBHSA-N 494.544 3.203 0 40 JGAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9507603 HVAAQCNNTSDYJF-UHFFFAOYSA-N 466.581 3.003 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)NC(=O)N[C@@H]1C 9638871 BKKWUKQBUDCTIK-LLVKDONJSA-N 451.545 3.025 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)C3=O)ccc2c1 9691424 KWAIGEMMDMJZJJ-AREMUKBSSA-N 474.517 3.062 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)c1 9714385 GEVHIOOVHOPZRZ-UHFFFAOYSA-N 497.639 3.009 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1)c1c(C)cc(C)cc12 9872167 MNRYUASEUBHCAE-XMMPIXPASA-N 466.563 3.274 0 40 JGAB Cc1ccc(NC(SCC(=O)N2[C@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973197 BSKBUUDPEHFKFH-HZPDHXFCSA-N 458.584 3.192 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)ccc1OC 10793680 KUOXNQUEIPQFST-UHFFFAOYSA-N 459.520 3.499 0 40 JGAB O=C(Cn1cc(S(=O)(=O)Cc2ccc(Br)cc2)c2ccccc21)N1CCOCC1 12225902 LJZWHTFWBXQHNE-UHFFFAOYSA-N 477.380 3.237 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2F)c(NC(=O)c2ccc(F)cc2F)c1 12583880 BALFWGDSHZJERD-UHFFFAOYSA-N 467.400 3.395 0 40 JGAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)Nc1cccc(F)c1 12750117 UYYMFTKPBKBOGU-UHFFFAOYSA-N 470.526 3.453 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CSc1ncnc2sccc12 12907007 HJQMQVMSUURHTF-UHFFFAOYSA-N 471.564 3.086 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 12984054 WPXLEHABYJIZSE-JOCHJYFZSA-N 452.532 3.151 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3ccc4ccccc4c3)C1=O)OCO2 13116194 WPDJDWXPFRTOBK-RUZDIDTESA-N 459.458 3.177 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1 13117430 LUQYGQXGWVHBOD-UHFFFAOYSA-N 496.614 3.167 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508432 ORFHBRANZAGXKL-XMMPIXPASA-N 479.512 3.317 0 40 JGAB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Br 13960216 JBYUYUBRTHGVIE-XGUBFFRZSA-N 454.683 3.153 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1 14397443 GSSLYGGXRULVLT-UHFFFAOYSA-N 497.614 3.185 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(OC)c3)ncc2S1(=O)=O 15731755 NBZMEBUEODCYFR-UHFFFAOYSA-N 456.549 3.412 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(F)c3)nc2O)cc1 17121032 FNPVVCUNVAPTTB-UHFFFAOYSA-N 463.512 3.202 0 40 JGAB O=C(Cc1ccccc1)N[C@H](N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl 20113738 DWGISBCDQKLHPH-GQIGUUNPSA-N 454.785 3.323 0 40 JGAB biogenic Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)c1 20355889 AEVDJEGBQSXHPG-UHFFFAOYSA-N 494.392 3.404 0 40 JGAB CCCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc2c1=O 20787324 CABWKOYNVLPLRS-UHFFFAOYSA-N 488.635 3.486 0 40 JGAB Cc1ccc(OCc2nc(CC(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)cs2)cc1 29884189 JVAYVSLRBRFTJH-UHFFFAOYSA-N 480.590 3.482 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)c[nH]1 32932556 QCKYRATVLULMLY-UHFFFAOYSA-N 472.542 3.063 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnnn1-c1ccc(C)cc1 33397664 UXESAUQTYPGFFG-UHFFFAOYSA-N 498.609 3.336 0 40 JGAB C[C@@H](c1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36447004 IKNYTTOUUNEWBB-HNNXBMFYSA-N 476.580 3.027 0 40 JGAB C[C@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)C1 49006657 WPAGTDIYMZSRCA-AWEZNQCLSA-N 452.902 3.125 0 40 JGAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2ccc(F)cc2)c2cccnc2)CC1 56896401 SYHDTPNDEUVAQL-QHCPKHFHSA-N 470.570 3.071 0 40 JGAB Cc1cc(C)c(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c(C)c1 57505849 RLSLSZOIMKRKAM-UHFFFAOYSA-N 456.550 3.326 0 40 JGAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 60331348 RECCMSDZCWTSKN-QGZVFWFLSA-N 467.520 3.144 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc31)OCO2 67218188 SNYUWVFBYYXSDT-UHFFFAOYSA-N 497.916 3.437 0 40 JGAB CCOC(=O)/C=C1/SCC(=O)N1CCSc1nnc(-c2ccc(Cl)cc2)n1CCOC 96889622 RKRWMWURRLXYMR-SFQUDFHCSA-N 483.015 3.317 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223108982 VDFBPOWRVVYOIN-NRFANRHFSA-N 473.639 3.403 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(-c4ccccc4)s3)s2)cc1 223123173 NDBVVESSAXTPTB-UHFFFAOYSA-N 458.550 3.418 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223418584 PQDZFXPRDJNNLM-NRFANRHFSA-N 477.602 3.314 0 40 JGAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCCOc1ccc(C)c(Cl)c1)S(C)(=O)=O 224174755 UAYCYZLHJVRREU-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C)c(Cl)c1 224187391 SEYLBPYFLKEPQW-HXUWFJFHSA-N 454.976 3.397 0 40 JGAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1 224496009 SGCZLZLKOUZSER-XMMPIXPASA-N 482.558 3.155 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224720031 YPDVERDGQCMUCI-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 224879901 MNFRCHBJSFJVQC-UHFFFAOYSA-N 459.553 3.039 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225227417 NSVUKGGBRIVDQG-DLBZAZTESA-N 481.565 3.063 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225461851 JGRUXMTYDAPVOU-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550353 PUJPSKTXBZHUTE-KRWDZBQOSA-N 494.013 3.146 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1C 226045330 WJYNSCDJTQPGDB-UHFFFAOYSA-N 491.013 3.444 0 40 JGAB CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257272524 NCSIRNZWKKCMJH-NSMXDQILSA-N 458.599 3.472 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C)Oc3ccc(C)cc32)cc1 260850793 QXDRWYQDMLTHHH-RUZDIDTESA-N 496.585 3.464 0 40 JGAB COC(=O)COc1cc(Br)c(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC 409093034 YRYFDSSJUNLJAM-NVNXTCNLSA-N 483.384 3.400 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 409125716 AQEIHZPDAOCGJA-QGZVFWFLSA-N 466.003 3.160 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)cc2)CC1 409161660 OLIJWKZOBYKDLE-UHFFFAOYSA-N 486.819 3.038 0 40 JGAB COC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(C)cc2)C1=O 409234243 JKASVVDSJCHZJB-LICLKQGHSA-N 459.296 3.402 0 40 JGAB O=S(=O)(c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 511910570 MRDYZUQWUPYMLC-UHFFFAOYSA-N 456.589 3.439 0 40 JGAB O=C(Cc1cccc(F)c1)N1CCO[C@]2(C1)C(=O)N(CC1CCOCC1)C[C@H]2c1ccccc1 585106867 KGSJYGOPVBNGMD-IGKIAQTJSA-N 466.553 3.018 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OCCn1ccnc1C 585270426 CRZSJGYSFPHYRX-MHZLTWQESA-N 481.593 3.230 0 40 JGAB Cc1c(C)n(C[C@@H](O)CN(C)Cc2ccc(OCCN3CCOCC3)cc2)c2ccccc12 585274298 VBCFMVOGCNYFGY-DEOSSOPVSA-N 451.611 3.462 0 40 JGAB Cc1ccc(N2CCC(O)(CN3CCOC[C@](O)(COc4c(C)ccc(C)c4C)C3)CC2)cc1 585281772 AOMMJVCFGFBKFP-NDEPHWFRSA-N 468.638 3.394 0 40 JGAB COCC12CCCCN(C(=O)c3cnccn3)CCOc3ccccc3C(=O)N(CC1)CC2 643578386 BBKRXGBAFVPHDY-UHFFFAOYSA-N 452.555 3.051 0 40 JGAB CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 2037880229 VWRQXHYZCUKIGF-JOCHJYFZSA-N 476.503 3.115 0 40 JGAB COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2c1 890505 XCFJPKAMSMVRHH-HYBUGGRVSA-N 472.549 3.244 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 919381 JITLHZKLAQSTDF-UHFFFAOYSA-N 494.525 3.486 0 40 JGAB CC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(Br)cc2)c2ccccc21 984975 NVQXNQFMIQCQJV-QGZVFWFLSA-N 492.329 3.401 0 40 JGAB CCn1c(O)c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c(=O)c2ccccc21 2226537 XGZGXXGUVLVJOU-UHFFFAOYSA-N 466.497 3.412 0 40 JGAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 2622631 JALVQBWWSOGYJM-SFHVURJKSA-N 456.218 3.272 0 40 JGAB COc1cccc(NC(=O)CN(CC(=O)Nc2cccc(OC)c2)C[C@@H]2COc3ccccc3O2)c1 3289547 HBDSIUOWPOWSTP-HSZRJFAPSA-N 491.544 3.423 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ccc(F)c(F)c1F 3318486 NLBKBMXSRBLYSG-UHFFFAOYSA-N 476.860 3.337 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1C 3557455 CPRQNZRXSFOMOS-UHFFFAOYSA-N 485.375 3.117 0 40 JGAB CCCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21 6296956 ISBRCPBRRVETJW-UHFFFAOYSA-N 450.561 3.031 0 40 JGAB CCn1c(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nc2ccccc21 8746584 MRXULVCGGKSONT-UHFFFAOYSA-N 453.593 3.393 0 40 JGAB Cc1c(O[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)ccc2c3c(c(=O)oc12)CCC3 8878211 JSYZERWPNWZGEH-KURKYZTESA-N 460.530 3.165 0 40 JGAB biogenic O=C1[C@H]2[C@H](C(=O)N1c1ccccc1F)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21 9111314 FHZFSVQHORGVGB-LWSSLDFYSA-N 479.471 3.301 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCCC1 9356535 SZJQMZYHNJDERU-UHFFFAOYSA-N 471.579 3.358 0 40 JGAB Cc1cc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)no1 9581598 SEPMBVNWHXQOBY-UHFFFAOYSA-N 463.606 3.484 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC)n2-c2cccc(OC)c2)c1 9633475 IBYZVPQOGZDOIL-UHFFFAOYSA-N 490.607 3.239 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCc2ccccc2C1 9723431 MHBWIEPVMDNHDH-UHFFFAOYSA-N 457.596 3.257 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)cc1 9745678 XBMNIFVSYIMCNV-IBGZPJMESA-N 473.595 3.000 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 9866541 ZESORUVIGNCPMK-ZJSXRUAMSA-N 481.505 3.289 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)n2)cc1OC 9950822 HMWLRJGWBUZHMG-UHFFFAOYSA-N 493.545 3.423 0 40 JGAB CC(C)Cn1nc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c2ccccc2c1=O 9960060 WQGOMRKPIOZDKY-UHFFFAOYSA-N 464.547 3.358 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1cc(Cl)ccc1Cl 10760452 KGBYZWFFOYCUSV-UHFFFAOYSA-N 451.397 3.300 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 11990648 ISLCBIFKGNHYLJ-LMMKCTJWSA-N 496.566 3.418 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc3n(-c4ccc(C)cc4C)c(=O)c4ccccc4n23)CC1 12516274 KAPHLDRNQKTSLS-LJQANCHMSA-N 490.633 3.295 0 40 JGAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccccc3OC)c(=O)[nH]c2cc1OC 12645345 AWKGTBBCKDZZRQ-GOSISDBHSA-N 452.507 3.375 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc2c(c1)OCCO2 12979057 JEAMCNQESTVHKE-CQSZACIVSA-N 466.506 3.014 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 13164885 LSVQTOKXHRAVHK-HHHXNRCGSA-N 485.496 3.360 0 40 JGAB CC(C)[C@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503123 ZYYAUYWLEWMPOI-HXUWFJFHSA-N 483.631 3.134 0 40 JGAB Cc1cc(CSc2ccccc2C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)no1 15512729 RESCVWYEBNESRE-UHFFFAOYSA-N 481.603 3.303 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1 16013954 JVKWMCVOZZCHDG-QGZVFWFLSA-N 473.595 3.189 0 40 JGAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 17298752 VYXQJCANPMDHLU-UHFFFAOYSA-N 452.960 3.462 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930274 DZEUXYITHLOMSP-UHFFFAOYSA-N 486.421 3.361 0 40 JGAB 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CCCn1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)nc2ccccc21 9670107 VINMICPUXYCESE-IAGOWNOFSA-N 456.568 3.497 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NC[C@@H]1CCCO1)OCO3 9704181 KGVPMBMAZPYFRD-INIZCTEOSA-N 457.577 3.374 0 40 JGAB CC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 10736282 HEYPIMNFXNRGOM-UHFFFAOYSA-N 471.623 3.203 0 40 JGAB Cc1c(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)sc2ncn(C)c(=O)c12 11289863 NIADYRVORKOECJ-UHFFFAOYSA-N 462.487 3.012 0 40 JGAB Cc1cccc(C)c1OCC(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 11914030 ADQIVIXIAOFJHT-HNNXBMFYSA-N 456.358 3.254 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)cc1 11915656 HNGFTQUAZBMNMI-GOSISDBHSA-N 496.589 3.447 0 40 JGAB Cn1c(Oc2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C 12320952 YRUALPRNOQCMAZ-UHFFFAOYSA-N 459.275 3.176 0 40 JGAB CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341886 ZIVGOWKIJWRRPF-SFHVURJKSA-N 455.515 3.338 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498107 YSWQHCQXQIVKLU-NBCVKUGOSA-N 494.544 3.068 0 40 JGAB COC[C@@H](C)n1c(-c2ccco2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 12603383 XZEBUIORUAEYSS-YIYXVTKBSA-N 463.581 3.270 0 40 JGAB Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NCc3ccccc3)N(C3CC3)C(=O)[C@H]24)cc1Cl 12642666 KSWINQPILWQBAS-PUJHRNRVSA-N 491.975 3.216 0 40 JGAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1)NC1CCCCC1 12705001 XRSYDNDGTBSYQN-UHFFFAOYSA-N 454.481 3.100 0 40 JGAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)C1 12713616 XGVVAKXAQOSSLZ-IVZQSRNASA-N 450.543 3.222 0 40 JGAB COc1ccc(OC)c2c1CN(c1nc(CN3CCOCC3)nc3sc(C)c(C)c13)C[C@@H]2O 12815509 QKOBHFCRUOECKQ-KRWDZBQOSA-N 470.595 3.211 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)n2)o1 14236894 QKPHLWILPXYZSU-UHFFFAOYSA-N 452.492 3.054 0 40 JGAB Cc1cc(C(=O)N2CCCCC2)c2c(=O)n([C@H](C)C(=O)Nc3cc(Cl)ccc3C)c(=O)n(C)c2n1 19625680 GHPBFSQLKYHZCR-MRXNPFEDSA-N 497.983 3.191 0 40 JGAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 19852451 IGOUWCVHFWYELA-UHFFFAOYSA-N 458.613 3.293 0 40 JGAB Cc1nnn(C23C[C@H]4C[C@H](CC(c5nc6c7cnn(-c8ccccc8)c7ncn6n5)(C4)C2)C3)n1 20608407 FNIANQJRSBFVLK-UPFYTXMWSA-N 452.526 3.005 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(N1CCSCC1)c1sccc12 20922320 CFEIJYHHEAOUTB-UHFFFAOYSA-N 451.986 3.378 0 40 JGAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(F)c(Cl)c1 22250083 ODASTSCHRBQGEU-UHFFFAOYSA-N 463.314 3.171 0 40 JGAB C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1 22610099 GVYICGBQTWZJBA-GOSISDBHSA-N 451.527 3.078 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 23826521 KEHFIHDIRSEFCB-CQSZACIVSA-N 462.344 3.426 0 40 JGAB O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 28349658 TWTMAAYOQGHXKM-RXVVDRJESA-N 454.036 3.121 0 40 JGAB biogenic COC(=O)C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccc(Cl)cc1 32819614 MHEFSLCPYGWPNO-MRXNPFEDSA-N 459.351 3.278 0 40 JGAB NC(=O)N[C@H](CC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccccc1 32882270 JKHZRWYWDFOEMS-LJQANCHMSA-N 451.552 3.385 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1ccccc1OCc1ccncc1 32935260 GOEFPJHYAOBGEP-UHFFFAOYSA-N 453.520 3.362 0 40 JGAB CSc1nc2ccccc2n1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 32957719 KPHMTFRCHFVBKL-UHFFFAOYSA-N 480.999 3.071 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 32999787 VZSWSXNXTWXFKP-HXUWFJFHSA-N 496.427 3.227 0 40 JGAB CCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C1=CCCCC1 35306729 PAUGQQOIKBIRFH-UHFFFAOYSA-N 459.534 3.318 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314776 YDDZPMOWIWROIZ-DEOSSOPVSA-N 463.534 3.253 0 40 JGAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c(OC)c1 35388094 JUYCZEIYMBJHQZ-XMMPIXPASA-N 494.636 3.240 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40392255 IFKMOZLSHZVLIU-UHFFFAOYSA-N 478.871 3.429 0 40 JGAB COc1cccc(CNS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)c1 46027476 CIKPQXNRTBGVCH-UHFFFAOYSA-N 453.564 3.122 0 40 JGAB O=C(Nc1cccs1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 49429706 PLVFWMKPJQAQPL-UHFFFAOYSA-N 456.568 3.065 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccc(O)cc4)CC3)cc2)cc1 58123685 CGLXTVKHWXZDKE-UHFFFAOYSA-N 460.534 3.414 0 40 JGAB COc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OCC(N)=O 61720084 JBXKXAKCIOHCKC-CQSZACIVSA-N 452.488 3.460 0 40 JGAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 62291420 KGIUAZGMGJCDRJ-LJQANCHMSA-N 479.602 3.352 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CCCC5)cc1Cl 64945703 HDALNTNGLXUNPN-UHFFFAOYSA-N 473.942 3.294 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3CCSc4ccccc43)C2=O)cc1OC 96786408 DTDIYDXPOIDGHK-KGENOOAVSA-N 499.614 3.469 0 40 JGAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)ccc1O 100536184 LQRXVRDYPFEJOP-BQFCYCMXSA-N 454.529 3.255 0 40 JGAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@@H]32)cc1 100922583 OGVSZQRYIBZMBO-QFIIDBSYSA-N 498.626 3.327 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3)nc2n1 104658155 UMCXHDCWNJNXML-NHAYFPRASA-N 468.583 3.096 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1 223276047 CPZJQDJJUKETNY-AREMUKBSSA-N 460.574 3.376 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1 223328958 MOJZJQLJPLPMHH-OAHLLOKOSA-N 471.957 3.430 0 40 JGAB CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223440853 UVTPPOLUOHDZRB-RUZDIDTESA-N 497.592 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224067092 YLLWGVAJXOYMRI-SFHVURJKSA-N 480.030 3.010 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(C)cc2)s1)c1ccc2c(c1)OCO2 224506261 BQDWLVGSRQYNIZ-UHFFFAOYSA-N 460.537 3.037 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1I 224774445 MWZVBJGKBJYVFV-UHFFFAOYSA-N 486.375 3.374 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 224893966 UDUZJXAKVHXTFK-UHFFFAOYSA-N 461.584 3.408 0 40 JGAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 225501181 AYNBCZOUYYXJLB-QHCPKHFHSA-N 458.580 3.382 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225536498 HGAZZTHZIBVHNV-LJQANCHMSA-N 496.564 3.190 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)c(F)c1 225686035 CSVUACCQSRYSNQ-UHFFFAOYSA-N 451.495 3.277 0 40 JGAB Cc1cc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1N1CCCC1=O 225834477 NUPAAKPHNPFQMR-UHFFFAOYSA-N 487.578 3.078 0 40 JGAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012311 RDXNIHXJMKUILD-CALCHBBNSA-N 484.626 3.011 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)Cc3cccs3)CC2)CC1 257206870 BFGNQFIPIVDANR-UHFFFAOYSA-N 455.624 3.143 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1)C(=O)NC1CCCCC1 408614131 YRHQNLCNDABXMZ-MRXNPFEDSA-N 460.552 3.475 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408654637 GGPIEICZJOCXPW-MBBIILEFSA-N 474.513 3.355 0 40 JGAB COc1ccc(CCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 408680549 NHJFPLLDAIRWCK-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409058728 KUFSPQPBHVSXDC-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl 409260599 SQWVQBIHZJWYJD-UHFFFAOYSA-N 454.932 3.078 0 40 JGAB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S 976063 CTLVSUMRHIWIIS-INIZCTEOSA-N 493.358 3.079 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 2111876 PMSDGSYVHUPNDU-DORSKGMSSA-N 496.604 3.017 0 40 JGAB Cc1nn([C@@H](C)C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Br 2777527 LKKXHYZKYJJNAF-ONGXEEELSA-N 464.389 3.490 0 40 JGAB Cc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)cc1 2792782 MNQZYAMJWGIVJX-INIZCTEOSA-N 468.612 3.328 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 3226627 DPBJYLBSOOHMKI-UHFFFAOYSA-N 499.492 3.406 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCCC1=CCCCC1 3311839 XSYFDGZWDVGGIA-UHFFFAOYSA-N 454.976 3.288 0 40 JGAB Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccc(Br)cc12 3358575 VLONBXNZDIIHBQ-LLVKDONJSA-N 481.324 3.335 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Cl)c(N)cc2OC)sc(C(C)=O)c1C 3450299 PSNZJCCRBRDTJA-UHFFFAOYSA-N 468.915 3.476 0 40 JGAB CC1(C)OC[C@H]([C@@H]2OC(=O)C(OCC(=O)c3ccc(F)cc3)=C2OCC(=O)c2ccc(F)cc2)O1 4105156 PIIHUOLJHYLCLA-RTWAWAEBSA-N 488.439 3.352 0 40 JGAB Cc1cccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[C@H](C)C2)c1 5941961 UAAHSLSMXCMFSO-GOSISDBHSA-N 482.635 3.493 0 40 JGAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 6193829 CWKXWEQKLXFKAU-NTKDMRAZSA-N 456.550 3.463 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6462275 VXRLFCAQQUVAIF-IBGZPJMESA-N 499.593 3.427 0 40 JGAB Cc1nc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)cc1Cl 8825134 KCSGNVVJRYGQNH-UHFFFAOYSA-N 492.406 3.341 0 40 JGAB COc1cc([C@@H](CC(=O)c2cccs2)SC[C@H](NC(C)=O)C(=O)O)cc(OC)c1OC 8989746 RYISNKIURXQYKX-IFXJQAMLSA-N 467.565 3.411 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8995045 ABFHJJFKOAFEMW-SANMLTNESA-N 492.551 3.472 0 40 JGAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1 9190081 GMDVNDAHZBLSOS-FQEVSTJZSA-N 482.562 3.162 0 40 JGAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1C 9245440 ZGKNPFOUJIQQID-INIZCTEOSA-N 453.568 3.377 0 40 JGAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263449 SWNJVSHLOSBNCK-UHFFFAOYSA-N 473.942 3.341 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O 9323858 ILZVUSACGGIHKH-RQZCQDPDSA-N 487.896 3.042 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1 9412700 WLDGSKPJBRZRRL-UHFFFAOYSA-N 456.524 3.418 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)c1 9439413 RUZHRMCFYPUKOP-IYOUNJFTSA-N 489.432 3.376 0 40 JGAB CCCNC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c2ccccc2O1 9469694 QJADMDDJMTXRGH-QHCPKHFHSA-N 464.566 3.091 0 40 JGAB COc1ccc(CN(C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)[C@@H](C)Cc2cccs2)cc1 9577965 GBJVCKYZRUAMAI-KRWDZBQOSA-N 490.585 3.226 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 9612655 AYAAWDXLLFLJAQ-IBGZPJMESA-N 491.997 3.316 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9663264 YWDNMAREXYTFFQ-UHFFFAOYSA-N 479.558 3.221 0 40 JGAB COc1cccc2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12 9707955 NYHVVBJSRAIPBB-UHFFFAOYSA-N 461.609 3.372 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2c2ncnc3ccccc23)c1 11246981 YGHKIZDHOORRGM-OAQYLSRUSA-N 453.568 3.268 0 40 JGAB CC(C)[C@@H](C)NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 11684903 PGHYPHXUAUMLHA-OAHLLOKOSA-N 458.536 3.464 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC)CCCC4)n2)cc1 11913713 UNULHGYYWYNUFD-UHFFFAOYSA-N 452.536 3.183 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12553789 CNIKMUCJZIMFTN-SFHVURJKSA-N 490.887 3.032 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)s1)C1CC1 12592951 MJYMYEKSDQNRHT-JTQLQIEISA-N 479.653 3.460 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1 12676504 ZNYWFVNONPVMJL-UHFFFAOYSA-N 490.969 3.058 0 40 JGAB Nc1c(C(=O)CSc2nc(C3CCCCC3)n(-c3ccccc3)n2)c(=O)[nH]c(=O)n1C1CC1 12686270 SUBCZULDVACLBB-UHFFFAOYSA-N 466.567 3.057 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3cccc4cccnc34)cc2)C[C@H](C)O1 12689479 BHRVIYFPTKVJDG-IRXDYDNUSA-N 455.536 3.050 0 40 JGAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)NCc1ccccc1 12710766 UIQIWOHLZBTZAM-UHFFFAOYSA-N 450.539 3.310 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2OCc2noc(C)n2)c1 12766998 KAGSKWZFASRJJN-UHFFFAOYSA-N 474.539 3.248 0 40 JGAB C[C@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(S(C)(=O)=O)cc1 12769841 QUJNTIOBEAGAPW-ZDUSSCGKSA-N 459.593 3.077 0 40 JGAB COCCCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)c1C 12794519 CYIHDHCFMMUKJH-UHFFFAOYSA-N 455.555 3.084 0 40 JGAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1CCc1cccs1 12807865 VWXWQDHZMFZZAA-UHFFFAOYSA-N 473.620 3.238 0 40 JGAB COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@@]1(O)C(C)C 12810448 XXVMXJGTSLITBN-MIZPHKNDSA-N 478.517 3.306 0 40 JGAB O=S(=O)(N1CCCC1)N1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 12813695 XYTGKUAWZNSMJI-UHFFFAOYSA-N 464.016 3.474 0 40 JGAB C[C@]12C(=O)N(c3ccc(C(=O)NC[C@H]4CCCO4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 12858119 YYMIIEXYCJHFSN-DWXRJYCRSA-N 458.518 3.317 0 40 JGAB biogenic O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c2ccc(F)cc2N1 12987349 XDNXMTLWWYCADQ-AWEZNQCLSA-N 486.352 3.091 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)c2)C1 13070309 JWDZBIVFSXIRQQ-OKILXGFUSA-N 461.609 3.255 0 40 JGAB COc1ccccc1N1CCN([C@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505162 GJRPEFZRMHOZFN-OAQYLSRUSA-N 464.570 3.368 0 40 JGAB CSc1cccc(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)c1 13592682 QYUCFAKKZGHTFG-UHFFFAOYSA-N 498.561 3.363 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 13786227 UKSMXHCDOPSMEB-IIAWOOMASA-N 494.610 3.335 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1OC 14106744 VMGNWNNEJIJAAT-INIZCTEOSA-N 497.411 3.183 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NCc3ccco3)c1)O[C@H](C)C2 14118150 URXRQLDAVKWPMQ-MRXNPFEDSA-N 470.547 3.410 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1Cl 15047862 AYCXUKHWQUNGCF-IBGZPJMESA-N 450.322 3.058 0 40 JGAB Cc1cccc(OCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 15372573 FNBGYAAKLNXRBQ-UHFFFAOYSA-N 468.531 3.376 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 15396849 XNCIHHQOHQPAQC-UHFFFAOYSA-N 499.614 3.305 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16032538 MBOBHSQXDUDRQJ-UAKAABGRSA-N 480.362 3.497 0 40 JGAB biogenic CCCCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1 16715748 VAUKZIGVXJLYEO-UHFFFAOYSA-N 492.579 3.355 0 40 JGAB CC(C)CCC[C@@H](C)NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C 19356157 NZNNVTKIKDGAIC-IQGLISFBSA-N 457.571 3.248 0 40 JGAB Cc1ccc(N(Cc2nnc(SCc3nnc(-c4ccccc4)o3)n2C)S(C)(=O)=O)cc1 19925975 NXTFRJOHOSZEHR-UHFFFAOYSA-N 470.580 3.432 0 40 JGAB CCN(CC(=O)N[C@@H](C)c1ccc(Br)cc1)S(=O)(=O)c1cc(F)ccc1OC 20015982 JYFQNOWTEKLYBY-ZDUSSCGKSA-N 473.364 3.485 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1 20106172 BSSOTNGSUHUACY-QHCPKHFHSA-N 485.650 3.018 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@@H](CN1CCOCC1)c1ccccc1 22749073 MYVBWHRBNRZDDF-IBGZPJMESA-N 480.615 3.376 0 40 JGAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(Cc3ccc(Cl)s3)CC2)C1=O 23257508 FISPOMRCNJOJGL-HSZRJFAPSA-N 459.015 3.433 0 40 JGAB COc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1F 28304851 NTKNZOJRMYUKLE-UHFFFAOYSA-N 462.499 3.190 0 40 JGAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccc(C)cc3)c3c2CCC3)N2CCOCC2)cc1 29758596 YMHCUAAYVNBPKB-VWLOTQADSA-N 460.578 3.481 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)cc1 29761923 CJMMYZJXRUHZOF-UHFFFAOYSA-N 457.596 3.420 0 40 JGAB Cn1cc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1C(N)=O 32777869 RFCKAHVZBOOCRJ-UHFFFAOYSA-N 462.531 3.111 0 40 JGAB O=C(OCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 32829910 HWDZNNRZXAMWLE-QGZVFWFLSA-N 471.453 3.373 0 40 JGAB CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C 33293053 MPMVEXAMZQNNFB-UHFFFAOYSA-N 474.359 3.044 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H](C)Cn1nc(C)cc1C 40146870 JWULIJQMEOYNPT-KRWDZBQOSA-N 468.579 3.078 0 40 JGAB O=C(NCCn1nc(-c2cccs2)ccc1=O)[C@@H]1CCCN(c2ccc(-c3ccco3)nn2)C1 49371938 HROXLCOPGQLXPL-QGZVFWFLSA-N 476.562 3.055 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415655 CBYNPHVPOFGEKY-DEOSSOPVSA-N 466.557 3.436 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)OC(C)(C)C)CC2)c1C 57994376 QFXZTLXSISFVIU-UHFFFAOYSA-N 467.632 3.058 0 40 JGAB Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)CCn1cnc2c(C)cccc2c1=O 58178617 IWSXGRMIDUKZIG-UHFFFAOYSA-N 450.564 3.231 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)N[C@H](C)CCc1ccccc1 64817679 KSYGHOHEKODJDW-GOSISDBHSA-N 491.567 3.013 0 40 JGAB O=C(C[C@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O)Nc1ccc(F)cc1 71281964 NCTYLFNYQFYIDT-CQSZACIVSA-N 454.424 3.091 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1 95482731 YVJLMBZWDDLOBM-NCYKPQTJSA-N 466.921 3.352 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(Cl)cc4)[C@H]23)cc1 100204911 GYWCBKGWZDIYAC-BYNWGJDGSA-N 450.878 3.440 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]21O3 100431463 FKKFEPRGHABRKM-LAMKJYLKSA-N 483.565 3.091 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)n2)cc1 103126062 GDTJBWLYKDCFBJ-IRXDYDNUSA-N 455.536 3.166 0 40 JGAB C[C@]1(O)[C@H](OC(=O)c2ccccc2)O[C@@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 204494155 ZPFLNAMPENZJSE-HXABMTEBSA-N 476.481 3.402 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223005420 BYQKYHGODJLOLO-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223138791 YREPMGFIEMHRTM-HXUWFJFHSA-N 464.584 3.237 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224152112 VWZPLPQVQSKFTM-NRFANRHFSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1 224503906 JQCPDWFJTBUFHE-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CCOCC3)CC2)cc1 225484419 NFXQLURNTQFOHH-UHFFFAOYSA-N 456.608 3.260 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(I)cc1 225527073 OQYLSMMYLPZLPL-QGZVFWFLSA-N 488.347 3.483 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2ccc(OC(C)C)c(OC)c2)S(C)(=O)=O)cc1 225537292 DYMURISYUJXYIK-UHFFFAOYSA-N 464.584 3.354 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(F)cc1 226062894 DHZPTTNZMVMCBR-UHFFFAOYSA-N 478.977 3.407 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 229912389 CEHDLBQCOWSSTJ-QTDDQOEGSA-N 452.482 3.190 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccccc3Cl)CC[C@@H]2Oc2ccccc2)CC1 257277061 NWHJUWRQMQJPLE-CVDCTZTESA-N 455.986 3.414 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1OC 260822856 BCXVWYZRCZNKKV-CYBMUJFWSA-N 483.384 3.065 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260869634 AWEHYPPFCBXHRB-SJORKVTESA-N 481.565 3.063 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)cc1C 408584648 SNPODYLRGTUWCH-UHFFFAOYSA-N 459.568 3.392 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C 408617262 CIRRTXZQDHILNO-HXUWFJFHSA-N 459.612 3.026 0 40 JGAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408617939 HZBHZJDJYBTNEV-UHFFFAOYSA-N 477.384 3.047 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)cc1 408667373 STUVAPIXBCEJCW-XXXPQLKYSA-N 460.486 3.192 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)c(Br)cc2C)s1 408685590 LSTDMCBYMJQYQK-UHFFFAOYSA-N 475.752 3.471 0 40 JGAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)c(C)c1 585274582 WYVPMTHAVXMSKU-NDEPHWFRSA-N 495.620 3.420 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCCn1ccnc1 585281613 NDLRUSXSQIAFLQ-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB Cc1[nH]c2ccc(CNS(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2c1C 906349 VJSIPLHZOWSOCN-UHFFFAOYSA-N 461.609 3.438 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(F)cc5F)CC4)nc32)cc1 1324582 XNZTZBBEOLHFML-UHFFFAOYSA-N 464.476 3.169 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nnc3c4cc(C)ccc4n(C)c3n2)CC1 1331146 IQQAUSUECCGOAB-UHFFFAOYSA-N 462.579 3.274 0 40 JGAB COc1ccc2c(C)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C 2107648 DHMQBSXCAJTWSQ-IBGZPJMESA-N 455.532 3.464 0 40 JGAB biogenic O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3248702 RHMVEBCEFRDPKL-UXBLZVDNSA-N 483.340 3.022 0 40 JGAB C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3415813 HULYRHCVUMDXIV-AWEZNQCLSA-N 463.606 3.437 0 40 JGAB NC(=O)COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656043 ABWNNTKAFRKNJX-DEOSSOPVSA-N 484.464 3.131 0 40 JGAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)Nc5ccccc5)CO[C@H]34)n2)cc1 5397998 OHIRWYBZYGCTGJ-MYDTUXCISA-N 476.606 3.143 0 40 JGAB biogenic,in-vitro CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)c1 6195218 BHLMCDZDVMBZAC-NRFANRHFSA-N 484.574 3.383 0 40 JGAB COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 8586090 XPXUOUCCPBWMRG-JOCHJYFZSA-N 460.538 3.439 0 40 JGAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(N)=O)cc3)cs2)c1 8851254 OMUGVIMHMRNAGT-UHFFFAOYSA-N 456.549 3.163 0 40 JGAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc(=O)c2c1 8917654 RHVXEZKZQJCOTE-HZPDHXFCSA-N 470.547 3.406 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)c1 8995209 UCOFTZULHVLEJS-UHFFFAOYSA-N 488.544 3.230 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1 9096887 UXHDVTDAQNPAIY-KRWDZBQOSA-N 456.992 3.320 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1 9144625 OTYSMZZXXVOPAN-UHFFFAOYSA-N 456.454 3.481 0 40 JGAB COc1ccccc1N1CCN(c2ccnc(N3CCN(c4ccccc4OC)CC3)n2)CC1 9209194 HOEBUIBNBZAQSX-UHFFFAOYSA-N 460.582 3.147 0 40 JGAB CCn1c(=O)c(C(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)c(N)n(Cc2ccccc2)c1=O 9255168 PGJBZPXMEUXITH-UHFFFAOYSA-N 489.601 3.258 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)cc1Cl 9260621 OIUKTDSYMBVWRS-UHFFFAOYSA-N 473.942 3.166 0 40 JGAB COc1cc(Cn2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc(OC)c1OC 9470661 NDICJQPJFJHNSE-INIZCTEOSA-N 491.548 3.150 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)C(F)F)cc1 9493814 HWPMMSYTQPSOPP-UHFFFAOYSA-N 458.508 3.110 0 40 JGAB COc1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1OCC(=O)N1CCOCC1 9508269 LVIFLUPTCROFBO-UHFFFAOYSA-N 460.530 3.452 0 40 JGAB C[C@H](NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccccc1Cl 9532372 QNFMIVLTXOWXIP-INIZCTEOSA-N 451.976 3.062 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9545348 UQYVOAQQWBCLSG-NRFANRHFSA-N 461.559 3.393 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(CC(=O)Nc2ccccc2)Cc2ccco2)cc1 9585289 NFUTYMDENXFBDO-UHFFFAOYSA-N 498.605 3.390 0 40 JGAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 9720870 QIBVYMVNQYPZOP-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB biogenic COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 9791835 JGSHZPVFLRAUBU-AKJBCIBTSA-N 494.548 3.395 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2Cl)c(C)c1 9806448 XAMZLTYICHSPKM-QGZVFWFLSA-N 463.987 3.173 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1cc(Cl)ccc1-n1cncn1 9821412 OSMPANIJQIHEPW-UHFFFAOYSA-N 486.919 3.355 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 10272408 KEWVOKLWERUXPV-QZTJIDSGSA-N 461.400 3.036 0 40 JGAB Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3 10400871 OACZIWKAOOJMOH-MRXNPFEDSA-N 456.564 3.442 0 40 JGAB CCc1ccc(N2C[C@@H](C(=O)N(CCOC)Cc3nnc(-c4cccs4)o3)CC2=O)cc1 12697620 BSWZUIBVBXXDSR-KRWDZBQOSA-N 454.552 3.389 0 40 JGAB COc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3)n[nH]2)cc1 12774976 MUPNJYZDVSOCBS-HOTGVXAUSA-N 469.567 3.399 0 40 JGAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@H](O)COc2ccc(Cl)cc2)CC1 12805677 OUUCURAUVUHRIQ-INIZCTEOSA-N 478.920 3.105 0 40 JGAB O=C(CSCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12882455 QXSFTIFAEPLSQQ-UHFFFAOYSA-N 471.000 3.112 0 40 JGAB CN(C)CCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 13673341 KWJLNXVXVKONJG-UHFFFAOYSA-N 463.909 3.232 0 40 JGAB COc1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N(C)C 14228486 VQSOUVFXLMKLGC-UHFFFAOYSA-N 469.357 3.310 0 40 JGAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(=O)n(C)c1=O 15223217 GNUDPLCFYRRMRC-UHFFFAOYSA-N 488.573 3.033 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C 16678333 OMNOSIDYNZNTHA-UHFFFAOYSA-N 473.639 3.370 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 16682457 YCEIZVXKDRAKNL-YWFITGJYSA-N 454.935 3.157 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 17356609 WTQKMHHMVMDTRE-NRFANRHFSA-N 493.629 3.296 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)CC1 20456973 CLKZOTXMLKMPKQ-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc3c(c2)OCO3)c1 21577318 ZREDUXUVRUPNAT-UHFFFAOYSA-N 487.512 3.417 0 40 JGAB Cc1ccc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)cc1NC(=O)c1ccco1 21981230 VUVZBFJZJYJTIZ-UHFFFAOYSA-N 457.446 3.092 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)CC1 22321068 JSDQNLPMWQWGLN-UHFFFAOYSA-N 459.446 3.161 0 40 JGAB O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 23078542 FTJBHQCILACAPK-UHFFFAOYSA-N 463.357 3.267 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c1 23247932 OGEZYLDZCZXVDQ-XMMPIXPASA-N 494.636 3.240 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)cc1 23989338 GGHYPVFRXYYWIW-UHFFFAOYSA-N 495.561 3.215 0 40 JGAB COc1cccc([C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2nccn2C)c1 24017941 FNTKUPDIACBWEN-DJJJIMSYSA-N 497.404 3.308 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(Cl)cc4)c3N)c(C)o2)cc1 33291621 YKNYDCVROZMUSF-UHFFFAOYSA-N 452.902 3.464 0 40 JGAB COc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCN3CCOCC3)c(Cl)nc2c1 33435696 KBWUISOHDXAGBV-KQWNVCNZSA-N 494.979 3.116 0 40 JGAB CCN(CC)CCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)COc2ccccc2)C(C)C)cc1 33445613 MDQHESDTYJTGLO-XMMPIXPASA-N 469.582 3.344 0 40 JGAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 33937137 JORQLLYKFZWWQW-ZRBLBEILSA-N 480.613 3.443 0 40 JGAB Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 34828331 AUITXXBYHLVUNB-UHFFFAOYSA-N 457.577 3.331 0 40 JGAB COCCNC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 39556771 PBEHRTHTISCRGC-BKUYFWCQSA-N 462.575 3.283 0 40 JGAB COc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(OC)c4)no3)c2=O)cc1 48985879 CSVASTHTJOULSW-UHFFFAOYSA-N 462.487 3.329 0 40 JGAB CCc1nc(C(=O)NS(=O)(=O)N2CCc3ccccc3C2)nn1-c1c(Cl)cccc1Cl 69350790 MCLOGCPCBSMXGD-UHFFFAOYSA-N 480.377 3.169 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(OC)c(OC)c6)=NO[C@H]45)[C@H]3C2=O)cc1 102789383 NMHNFLWQOIECAT-DIZKRYSASA-N 490.512 3.055 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)(C)C)c(OC)c3)C2=O)o1 107684150 YNFYMLZHSIOPKI-DHDCSXOGSA-N 458.467 3.354 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1Cl 216477635 BIOISXFCWKPLIU-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222450113 KXSRSLNMDMXIRI-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)CC1 222592027 DEIMQZWJDSYDFX-UHFFFAOYSA-N 458.580 3.295 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccccc2)cc1 223719273 MHSLHKROBBTQHD-UHFFFAOYSA-N 454.548 3.224 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1C 223869380 AZXRWFPSROWWTM-UHFFFAOYSA-N 469.401 3.336 0 40 JGAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224362413 RVZSOJZLDWOFGG-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cccc(OC)c1)S(C)(=O)=O 225116722 DIMZLNCHGRHVHD-QGZVFWFLSA-N 463.581 3.275 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225208671 XPDNVKXXTJXXEF-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3cc(C)ccc3OC)cc2)CC1 226055806 PNXBVJJFXGQHSY-UHFFFAOYSA-N 474.579 3.248 0 40 JGAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239306235 GPHWYVMRAPZQDS-WGPINCKBSA-N 540.597 3.142 0 40 JGAB CNc1cc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)nc(C)n1 257283927 PAMXPIZNCRNGJO-RUZDIDTESA-N 451.571 3.022 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 408548282 FSJFXRIKAPIFDE-CXUHLZMHSA-N 475.295 3.102 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)N1CCOCC1 408587249 BGVIIJNTSMNGAE-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)c1 408643701 BZSXEMJYERMTHB-UHFFFAOYSA-N 457.504 3.203 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 409062517 VYTCKFNVKBNKBU-WAUWHALJSA-O 464.929 3.373 0 40 JGAB Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc2)ccc1-n1cnnn1 641958879 PHFQLETWCOFILJ-UHFFFAOYSA-N 466.498 3.471 0 40 JGAB Cc1ccccc1CC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643556398 LMFBKBKLEUXYAG-MHZLTWQESA-N 450.579 3.399 0 40 JGAB CNC(=O)COc1cccc(CC(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1521673485 PVFBQZTZUSXKQN-DEOSSOPVSA-N 459.537 3.364 0 40 JGAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2 2459469 OVTRWWAFZIYZGF-UHFFFAOYSA-N 469.544 3.349 0 40 JGAB COc1ccc(CNC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1OC 3346847 UPRBDFJCLNLTPE-UHFFFAOYSA-N 463.563 3.162 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 3395439 KHJSAFYHAPYCKX-UHFFFAOYSA-N 484.534 3.046 0 40 JGAB O=C(CSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)NCCN1C(=O)CSC1=O 3447882 VBQFPPIJIXKOSB-PDGQHHTCSA-N 498.561 3.114 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 8676977 ULAOATONUCFLQD-XMMPIXPASA-N 460.534 3.233 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O 8886572 XWRIRRWMHQJZLQ-CLJOKIETSA-N 474.561 3.401 0 40 JGAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1 9193385 LFGQGPMRUBFLGM-QUCCMNQESA-N 473.595 3.005 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 9219820 IDKCBZKCEHYPJG-UHFFFAOYSA-N 495.527 3.080 0 40 JGAB NC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1 9378793 RTDYPIHYCBBXDT-FQEVSTJZSA-N 460.563 3.374 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)cc1 9412689 GYYFEEMDMXOJBW-OAHLLOKOSA-N 456.524 3.418 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=S)NCCC4=CCCCC4)ccc3N3CCC[C@H]32)C1=O 9433964 ULXUJOWAIDDCNE-NRFANRHFSA-N 495.649 3.425 0 40 JGAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9467206 BRODKLFNZKVREW-DHZHZOJOSA-N 486.963 3.434 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl 9588950 DSYDEMRQBZSYME-UHFFFAOYSA-N 479.986 3.282 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccc(O)cc2)CC1 9596737 NQZHWUOSTYCENC-UHFFFAOYSA-N 472.574 3.476 0 40 JGAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCN(c2ccccc2Cl)CC1 9606994 DCVIOSDKPZUJOR-CQSZACIVSA-N 454.021 3.223 0 40 JGAB CCc1cccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 9634772 UPMXPWKDLRLNOB-UHFFFAOYSA-N 475.592 3.491 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)cc1S(=O)(=O)N(C)C 9713942 QSNPUDPBISVZAH-UHFFFAOYSA-N 475.592 3.360 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2c(F)cccc2F)NC(=S)N1c1ccc2c(c1)OCCO2 9793588 XQCIXXAWZKYJJE-QFIPXVFZSA-N 487.528 3.305 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)n2nnnc2N1 10231974 NTDLXVZFRZDVII-MRXNPFEDSA-N 474.702 3.414 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc6ccccc6c5)CC4)ncnc32)cc1 11665820 XFKKKPFWZPUNJB-UHFFFAOYSA-N 479.544 3.400 0 40 JGAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](C(=O)NCC(=O)O)c4ccccc4)c(C)c3cc2c1C 11865598 YRCQQJWAVBBIPY-DEOSSOPVSA-N 476.485 3.065 0 40 JGAB biogenic COc1cccc(COc2cn(C)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2=O)c1 12069884 NZQNDWHMUMNODW-UHFFFAOYSA-N 451.498 3.074 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=S)[nH]c2c1 12415901 AGUVKPNYXYMNCR-UHFFFAOYSA-N 484.553 3.114 0 40 JGAB COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1nc2ccc(F)cc2s1 12424036 JUFRHTYQGXTMQV-UHFFFAOYSA-N 477.539 3.086 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12750138 BVXWWVKROZPXCL-LOSJGSFVSA-N 475.520 3.490 0 40 JGAB O=C(Nc1cccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1)c1cccs1 12792007 ZHTBAVNSPZASMZ-NRFANRHFSA-N 477.542 3.125 0 40 JGAB COc1ccccc1[C@H]1CN2C(=O)CN(CCCCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12876423 RFIBMCBLOSJBRJ-HRFSGMKKSA-N 461.562 3.371 0 40 JGAB biogenic CC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 12890891 XCOQSGIVHNJHLS-UHFFFAOYSA-N 481.596 3.046 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)COc3ccc(F)cc3Br)CC2)c1 12896370 HZSHDNHZOSDTQI-UHFFFAOYSA-N 467.335 3.329 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O 12944377 UUSAFKPFGBXHGL-UHFFFAOYSA-N 497.640 3.159 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1c[nH]c2ccccc12 13141199 YVUVNGRUMPBBQR-UHFFFAOYSA-N 484.559 3.214 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)c1ccccc1 13165068 PWDOMNUZQXPHIM-SFHVURJKSA-N 484.512 3.107 0 40 JGAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1cccc(Cl)c1)N2c1ccc2c(c1)OCCO2 13593060 SUDCNDZAYGUMLU-DLBZAZTESA-N 450.969 3.386 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 14183342 WGABBPAWSDLDFS-UHFFFAOYSA-N 495.388 3.333 0 40 JGAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 14291978 VSADVHCWHKLNSK-UHFFFAOYSA-N 485.528 3.365 0 40 JGAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]1[C@@H]1CCCN12 15998942 PFGGUPTYDHNEOT-CMCWBKRRSA-N 480.362 3.295 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccccn3)c12 16992767 WFRUWVGGPSEWGI-LJQANCHMSA-N 479.537 3.230 0 40 JGAB O=S(=O)(c1ccccc1F)N1CCN(C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 17740499 UBPJRDFOPNETDW-QHCPKHFHSA-N 484.593 3.299 0 40 JGAB Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236445 YBMPGLRAKINCFV-RCZVLFRGSA-N 491.640 3.042 0 40 JGAB CCCn1c(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)nc2ccccc21 19356909 HDQZNAIHPVPCJO-INIZCTEOSA-N 451.552 3.246 0 40 JGAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19628282 UATSCKIRTMVNFX-SFHVURJKSA-N 492.553 3.186 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008093 MOSMCHVDUBMTQU-JOCHJYFZSA-N 455.511 3.312 0 40 JGAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NCc1ccccc1 20574018 BEKNFPFRHZTBQZ-VWLOTQADSA-N 461.518 3.422 0 40 JGAB O=C1C[C@H](C(F)(F)F)N(C(=O)CSc2nncn2Cc2ccco2)c2ccccc2N1 21593447 LFDIVNHYANJTII-OAHLLOKOSA-N 451.430 3.318 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698091 KFJPLGADWUWZEW-DEOSSOPVSA-N 480.540 3.308 0 40 JGAB C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(Cc2ccco2)CC1 22782965 LBIHZQWNHGSNEV-GOSISDBHSA-N 495.045 3.252 0 40 JGAB O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 22997742 GBSYPFTUNRGMBV-UHFFFAOYSA-N 491.610 3.355 0 40 JGAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1 23125868 ANTCLIQGAZTIBN-UHFFFAOYSA-N 462.462 3.230 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 24765604 YKIWOYNIBWQAOT-CXUHLZMHSA-N 485.606 3.370 0 40 JGAB O=C(NCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1I 24837814 CMOAIBHGAQFVFY-KRWDZBQOSA-N 492.313 3.156 0 40 JGAB O[C@H](CNCc1ccccc1)COCC1CCC(COC[C@H](O)CNCc2ccccc2)CC1 26897830 CSECYCFJTCNUQP-XQOSCOKLSA-N 470.654 3.127 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 30861375 LQACDHCUGMRANO-JOCHJYFZSA-N 476.595 3.242 0 40 JGAB CCOc1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 32593448 HUUOIGQFSQXBIP-UXHICEINSA-N 453.988 3.168 0 40 JGAB CCN1C[C@H](CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)Oc2ccccc21 37195892 YZLIQTMJERPDPW-RBISFHTESA-N 486.572 3.353 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)c(OC)c1 57492087 VTRUNMCNHVPYSX-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1 67219564 QAQFNYXOPNZNOI-UHFFFAOYSA-N 492.513 3.456 0 40 JGAB CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 97161417 WCTDBPFTDLWEET-HSZRJFAPSA-N 473.577 3.445 0 40 JGAB Cn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(Cl)ccc21 100825396 KHZTVNMKSXWKRB-GYHWCHFESA-N 475.039 3.403 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222667894 RYHBYKVMFWJBES-KRWDZBQOSA-N 480.030 3.293 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719208 OJHBEGHHWRMZPP-NRFANRHFSA-N 485.650 3.347 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 223371681 QXKBXFRLZOHCQY-UHFFFAOYSA-N 482.002 3.210 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NCCO)c2ccccc2)cc1OC 223460858 DZOIJOXCRVRKCU-AREMUKBSSA-N 480.536 3.264 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223801796 YPWFTGOPCCDBBG-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224205555 GZIPFRVYWWYSPL-OAQYLSRUSA-N 498.020 3.497 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)cc1F 224843002 QJOCRGOFKCCYSO-UHFFFAOYSA-N 451.539 3.033 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225026150 SSKKUMNZVYREKP-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB S=C(NCc1cccnc1)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225939511 PSVJPRHDZKQMQE-UHFFFAOYSA-N 474.638 3.285 0 40 JGAB COc1ccc([C@H](CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)NS(C)(=O)=O)cc1 225954017 QDCVCPYUEKOAFK-FQEVSTJZSA-N 472.567 3.412 0 40 JGAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2C=CC=NN21 229694052 GJAWLCAGMHNJPS-MANSERQUSA-N 450.292 3.046 0 40 JGAB COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCN3CCOCC3)CCCO2)cc1 257269464 MQAZKQALKIVFBD-SANMLTNESA-N 456.558 3.432 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1cncc(-n3ccnc3)n1)C(=O)CO2 257330255 XNPSXOGQNOAKDU-LJQANCHMSA-N 460.538 3.049 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)c(OC)c1 408660430 LKRIAXGERGZEAL-CWFSZBLJSA-N 480.517 3.425 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)c(OC)c1 408669293 VRMMNMRPZPRHPV-NFHUAXAMSA-N 478.501 3.201 0 40 JGAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1 409349191 VIPBXQBWAYCDQW-UHFFFAOYSA-N 457.987 3.332 0 40 JGAB CC1(C)NC(=O)N(CCCOc2ccc(CN3CCC(O)(COc4ccccc4F)CC3)cc2)C1=O 585280835 TWDAURAMSARQQS-UHFFFAOYSA-N 499.583 3.331 0 40 JGAB CC(C)c1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)on1 643559025 JCWZHEJPDWPUQX-HNNXBMFYSA-N 476.961 3.001 0 40 JGAB Cc1ccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 991095 ZLXGBIZTJAQRDX-UHFFFAOYSA-N 450.365 3.156 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 3323577 MNNKNLIHQZWAIW-UHFFFAOYSA-N 491.919 3.455 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1OC 6632202 VMVSILYJAXCQHU-GOSISDBHSA-N 468.533 3.214 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 8686587 PGYYQMOLFCFCMF-UHFFFAOYSA-N 455.577 3.257 0 40 JGAB O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8692453 FUVORVGIUYISDN-UHFFFAOYSA-N 484.530 3.153 0 40 JGAB Cc1ccc(CN2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1 8692817 MIAXAWPQFYPGPB-FQEVSTJZSA-N 455.580 3.157 0 40 JGAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCS[C@H]1c1ccccc1F 8755719 JXUZEXXSQKLNBJ-UGKGYDQZSA-N 452.511 3.044 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 8826394 OTZACZVRSJCZJZ-UHFFFAOYSA-N 467.547 3.304 0 40 JGAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 8855558 MSEPPTLKWBAGQC-DEOSSOPVSA-N 491.592 3.215 0 40 JGAB O=S(=O)(NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2 8968187 RUBZABGGZBBVRR-GOSISDBHSA-N 469.537 3.109 0 40 JGAB COCCn1cnc2c1c(=O)n(Cc1ccc(Br)cc1F)c(=O)n2Cc1ccccc1 9126046 SNFJYBYOQOZMJI-UHFFFAOYSA-N 487.329 3.004 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 9127712 GWJOHRJOCSYSSW-UHFFFAOYSA-N 497.013 3.232 0 40 JGAB O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1Cl 9173253 KTCDDCPHFOCHDO-QGZVFWFLSA-N 475.325 3.468 0 40 JGAB CCNC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9208808 MHFFDBZECXNXPK-KRWDZBQOSA-N 485.635 3.336 0 40 JGAB O=S(=O)(N1CCCCCC1)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC1 9337889 KJESJRSDWOTGDY-UHFFFAOYSA-N 498.678 3.485 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1=O 9365026 IPTYJYLMVNZZRH-DEOSSOPVSA-N 494.552 3.400 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 9388060 VIZLMBAWPBFELP-NRFANRHFSA-N 493.560 3.201 0 40 JGAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(N2CCCS2(=O)=O)cc1 9498158 MNKNOEQTOKYEKL-UHFFFAOYSA-N 451.552 3.464 0 40 JGAB COc1ccccc1N1CCCn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C 9519173 NXGUPDLOFJPCOW-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB 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Cc1ncoc1C(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 12218875 UTKQNVXVVRLDSL-DEOSSOPVSA-N 453.543 3.157 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc2ccccc2n1 12549704 JXYUXMRQBPHSDY-UHFFFAOYSA-N 457.577 3.295 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(F)c1 12559347 LUAYYIGBQDVAJX-OAQYLSRUSA-N 474.533 3.005 0 40 JGAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccccc21 12603850 BCFHGVLITDKPDW-UHFFFAOYSA-N 497.017 3.474 0 40 JGAB CC(C)NC(=O)c1cccc2c1CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12776499 URYPYPRNZQLQDP-UHFFFAOYSA-N 487.597 3.344 0 40 JGAB O=C1CCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 12782206 DJFXXVSLFYZUKP-QFIPXVFZSA-N 498.630 3.228 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)CC2)cc1 12786306 HKEJRKXMWOOBNX-QFIPXVFZSA-N 480.030 3.168 0 40 JGAB CC(C)(C)c1ccc(OCCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 12924142 TVDABVVHGVCHMS-UHFFFAOYSA-N 454.596 3.167 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(OC)cc1 13013576 VJELRGOGJCACRM-UHFFFAOYSA-N 463.987 3.185 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 13061578 ROJAXJPXKUOONF-UHFFFAOYSA-N 484.596 3.078 0 40 JGAB O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1)Nc1ccc(F)cc1 13145768 CWMSIKYSSPNDMS-HHHXNRCGSA-N 487.487 3.487 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 13163721 VZFKCNJTMRHCST-RCZVLFRGSA-N 477.542 3.192 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)C1=O 13164723 NSAXHDWPTRBBFM-QHCPKHFHSA-N 484.965 3.259 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506974 FZXXXDGPJJRYIV-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2cc(OC)c(OC)cc21 13634604 MNSPRAPMQNABIK-UHFFFAOYSA-N 495.919 3.470 0 40 JGAB COC(=O)c1ccccc1N1C(=O)C[C@@H](N2CCc3[nH]c4c(Br)cccc4c3C2)C1=O 13693830 AKWUDKAKDAZYTB-LJQANCHMSA-N 482.334 3.407 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 13936279 HNDNZLGRFGOTGD-UHFFFAOYSA-N 476.605 3.252 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1C 14358467 BEEPBTLTWKWOOS-LVFOSTPZSA-N 452.617 3.071 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)CC2 14790172 LECSPRGVKFDLFV-UHFFFAOYSA-N 458.580 3.323 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ncc(C)s1 16162767 GRUCSBGOKXAAEF-UHFFFAOYSA-N 474.612 3.106 0 40 JGAB C[C@@H](OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CC(=O)Nc2ccccc21 16993278 NSOURZAEMMTNNZ-XYSGEEOLSA-N 479.577 3.111 0 40 JGAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)c2ccc(Cl)cc2)c1 17135591 AGVVMOAWIOHNEK-UHFFFAOYSA-N 467.938 3.172 0 40 JGAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(C)=O)c3)nc2O)cc1 17308158 HOSBSJDCXWTECT-UHFFFAOYSA-N 487.559 3.347 0 40 JGAB O=C(c1ccc(Br)cc1)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19364959 XVUNOWUMMAEDOT-VXKWHMMOSA-N 459.384 3.406 0 40 JGAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20008013 CIOWNGQVJVEYNN-HXUWFJFHSA-N 458.511 3.371 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)cc1 21849723 RYBWKYWJPOGIJZ-UHFFFAOYSA-N 484.574 3.093 0 40 JGAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(CCN2CCCC2)CC1 22791502 MNMPTCQVXBABRA-UHFFFAOYSA-N 473.621 3.461 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22933481 FODZFKGQQAXGCX-QHCPKHFHSA-N 477.565 3.393 0 40 JGAB COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 22997638 BMFOKGVLYDZVEA-UHFFFAOYSA-N 469.563 3.445 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)C2=O)cc1 23936495 WZQZVWISJPAHPU-NDEPHWFRSA-N 484.556 3.373 0 40 JGAB NC(=O)c1ccsc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 24985136 IDABTJZRKIMNBJ-UHFFFAOYSA-N 477.848 3.420 0 40 JGAB O=C(COc1ccc(N2CCCC2=O)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 31493309 LWMSRWPFFIAXSQ-UHFFFAOYSA-N 462.472 3.345 0 40 JGAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)c1 32744682 ZHKPPZSIBXDJBC-INIZCTEOSA-N 482.649 3.295 0 40 JGAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(NC(=O)c3cccnc3)c2)c(=O)n(-c2ccccc2)n1C 32912273 GNZLQUDOGYDNKQ-GOSISDBHSA-N 499.527 3.316 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)c1 32975432 RTFQBWXRIYVERI-PGRDOPGGSA-N 459.612 3.349 0 40 JGAB COc1ccc(CCN(C=O)C2(C(=O)Nc3ccc4c(ccn4C)c3)CCN(C)CC2)cc1OC 33686119 KJJHYGNAOBNNPD-UHFFFAOYSA-N 478.593 3.300 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 36359050 NFCHQJTXJQVYBI-JOCHJYFZSA-N 459.905 3.462 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](C(=O)Nc4nccs4)C3)cc2)CC1 40146440 JJGQNYQBULODNW-GOSISDBHSA-N 476.624 3.055 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)C1 40388935 UKFYMSWYWAJEKV-HZMBPMFUSA-N 450.326 3.378 0 40 JGAB COc1ccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2C)cc1 41089597 LVPIIWTWCRAWFY-UHFFFAOYSA-N 477.473 3.287 0 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3.388 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)c1 23108224 RRVUAIGNRUAVTA-QFIPXVFZSA-N 456.564 3.209 0 40 JGAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C(C)=O)cc4)c3=O)n2)cc1OC 23125876 PUBLQAZVBDMRHN-UHFFFAOYSA-N 474.473 3.424 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(Cc2cccs2)CC1 23736120 VRWWDZMSSNYMNQ-UHFFFAOYSA-N 497.642 3.466 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(Cc2ccncc2)CC1 23956039 NRDQKCYWMCSQPJ-UHFFFAOYSA-N 463.538 3.004 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C1CCCCC1 24164024 KPGCQRRUIDLWAH-IQMFZBJNSA-N 461.584 3.103 0 40 JGAB Cc1ccc(C)c(C(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1 25422348 ZBOQUVOZEVBSKW-UHFFFAOYSA-N 475.563 3.339 0 40 JGAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 25781264 GRDVOPLNSFBDFE-QUCCMNQESA-N 474.579 3.344 0 40 JGAB O=C1OCCN1c1cccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1 31719911 MFKBSVGIFNUPRZ-UHFFFAOYSA-N 481.317 3.297 0 40 JGAB 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CC(C)n1nccc1NC(=O)CN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 257246126 ISPFEZZACPLNEA-OAQYLSRUSA-N 490.612 3.252 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 408572509 IXDRAZWTHFYRCI-UHFFFAOYSA-N 455.408 3.042 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@H]1c1ccc(OC)cc1 408874752 ADHLPPFCOJKVID-CVGPFBNFSA-N 477.586 3.445 0 40 JGAB CCOCCCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409118905 RHTJSMRNMPSOTL-UHFFFAOYSA-N 469.401 3.496 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409390105 SFUQCBDTOPKQQF-UHFFFAOYSA-N 450.004 3.003 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1 409411686 ZFPBMLQSPGWSMQ-UHFFFAOYSA-N 495.601 3.491 0 40 JGAB Cc1nnsc1CN(C)C(=O)CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 643558886 UVGMUDFBYBRCDV-UHFFFAOYSA-N 499.681 3.199 0 40 JGAB Cn1cc([C@@H]2[C@@H](CNC(=O)c3ccc(C(=O)OCc4ccccc4)[nH]3)CC(=O)N2C(C)(C)C)cn1 1645396471 KODJVMVJWBPQSA-JPYJTQIMSA-N 477.565 3.223 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 846542 LOULMJACUUZEPJ-QFIPXVFZSA-N 452.532 3.310 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 924296 UMACGHQSETXDNS-UHFFFAOYSA-N 450.516 3.457 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 987740 WTLGJLISKBCKQN-UHFFFAOYSA-N 452.598 3.051 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1 2378024 KLXCJEILMRNZRE-UHFFFAOYSA-N 483.369 3.149 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)CC2 2660512 RZTKODPGCLWKKU-UHFFFAOYSA-N 464.971 3.340 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1 3286512 QHZQIBKXXLWTJH-UHFFFAOYSA-N 484.578 3.315 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C(C)C)C(C)C)CC2)cc1 3440137 WRRSSLLBCNBXKR-UHFFFAOYSA-N 452.617 3.399 0 40 JGAB C[C@H]1CSC(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2)=N1 3447013 MUVQONMJJWDQKA-HNNXBMFYSA-N 480.011 3.499 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 3565808 MNQLHFSIKRSBNB-XVNBXDOJSA-N 454.907 3.161 0 40 JGAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCCc1ccc(Cl)cc1 4791683 LZFPLFBLQMPPLZ-UHFFFAOYSA-N 464.747 3.245 0 40 JGAB CCc1ccccc1NC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6135463 CGQISGMLEHNPJS-UHFFFAOYSA-N 453.564 3.443 0 40 JGAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCc2ccccc2)c2cccs2)cc1 8601337 ZRSURTSXMHIUNW-NRFANRHFSA-N 456.589 3.047 0 40 JGAB COc1cc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)cc(OC)c1OC 8694570 NORSOYHWFYCUBY-UHFFFAOYSA-N 460.585 3.461 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(Cc2ccco2)C2=CCCCC2)C1=O 8734343 NXULNZYHAQCNLF-RUZDIDTESA-N 465.506 3.305 0 40 JGAB CCOC(=O)Cc1nnc(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1Cc1ccco1 8751222 JQQMKIYVRQUBAB-UHFFFAOYSA-N 459.553 3.232 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(c2ccc(F)cc2)CC1 8897678 XBENLQHDIMVKRM-UHFFFAOYSA-N 497.548 3.360 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)NC(c1ccccc1)c1ccccc1 9056689 YIOYRIXWABSRQI-IBGZPJMESA-N 497.642 3.489 0 40 JGAB COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)s2)cc1OC 9190889 WXCVUEOYZGCTFK-INIZCTEOSA-N 452.536 3.446 0 40 JGAB Cc1cc(C(=O)COc2nc3ccccc3nc2N2CCOCC2)c(C)n1C[C@H]1CCCO1 9216761 OBKLONCCDACQGJ-LJQANCHMSA-N 450.539 3.325 0 40 JGAB CCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 9344619 QSOKTVPORHTWNV-LSDHHAIUSA-N 476.620 3.441 0 40 JGAB O=C(CSc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9390408 QITLSYQTUQVPNV-UHFFFAOYSA-N 471.398 3.201 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1C 9438530 ZZVBLPZRUFNJPW-OPYAIIAOSA-N 450.601 3.349 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1 9497986 CSSWDZZSFXUMOS-OAQYLSRUSA-N 462.575 3.308 0 40 JGAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc2ccc(OC)cc2s1 9583127 OPEPXTQXMHXDKR-UHFFFAOYSA-N 472.552 3.170 0 40 JGAB C[C@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9603481 UYGGBLGGDVEMJT-DLBZAZTESA-N 450.539 3.160 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9603623 CGOFBIHSYVQADG-QGZVFWFLSA-N 473.327 3.166 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(Cl)cc3C)CC2)cc1 9676829 JABLZPNWDLBFNQ-UHFFFAOYSA-N 452.960 3.005 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9703412 CYRANFNQDFHFLW-CYBMUJFWSA-N 466.412 3.455 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 9723087 XHCQMJWLFLWEOH-HXUWFJFHSA-N 477.970 3.278 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCC2=CCCCC2)ccc1F 9748392 HHUNLHUEMBTXDJ-HXUWFJFHSA-N 479.618 3.190 0 40 JGAB CC[C@]1(c2ccc(C)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9779017 PLYUOOAYPNPYOD-IQGLISFBSA-N 450.539 3.016 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 9985577 ABSDVBXMNKEAHZ-UHFFFAOYSA-N 463.559 3.492 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc(OC)c1OC 10039399 DJIVJHKOMORMMA-SNVBAGLBSA-N 463.581 3.124 0 40 JGAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cc(C)n2)cc1OC 10255035 CXEASGULIPRQLK-UHFFFAOYSA-N 470.551 3.212 0 40 JGAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCN(c2cccc(Cl)c2)CC1 10511350 HANHFNRGQJVPEM-UHFFFAOYSA-N 493.921 3.362 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2C(N)=O)C1 11116967 QAVBLRJBLDOJCI-ZDUSSCGKSA-N 479.599 3.150 0 40 JGAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)C1=O 12569208 YBQUYHSLNRSACS-QHCPKHFHSA-N 498.465 3.181 0 40 JGAB O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1cc2c(cc1Br)OCCO2 12589213 IJIIZMUYBXENRA-UHFFFAOYSA-N 460.313 3.475 0 40 JGAB CCOc1ccc(N[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)N(C)C 12739797 BCBRKVNKSDGGHT-GFCCVEGCSA-N 450.586 3.424 0 40 JGAB CSCC[C@@H](C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)N1C(=O)c2ccccc2C1=O 13118123 XORSKNHTRKMIJR-NRFANRHFSA-N 472.010 3.402 0 40 JGAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 13570773 KQRPKBRUIHQJBK-UHFFFAOYSA-N 480.590 3.096 0 40 JGAB COC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN(CCCN2CCOCC2)C4)cc1 13728878 SMPSMORMDYVMHE-UHFFFAOYSA-N 480.517 3.246 0 40 JGAB biogenic COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=NN1[C@H]2C(=O)Nc1ccccc1 13778979 LDMWSAYEVKEAOL-UEQSERJNSA-N 466.497 3.213 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c1 14084528 ZOWHHZHBWFMLPQ-SFTDATJTSA-N 481.574 3.384 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 14235085 AJLAJDWLZWSCQD-BBRMVZONSA-N 478.394 3.262 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)cc1S(=O)(=O)N(C)C 14361511 DMNANWGDGJWHQE-UHFFFAOYSA-N 477.637 3.440 0 40 JGAB COc1ccc(CNC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1 16033604 UKYGGXKTVLIZNZ-NRFANRHFSA-N 461.603 3.489 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1C 18355310 NLBGLFOUQHAFQP-YSIXZZNSSA-N 473.570 3.475 0 40 JGAB COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1 19899848 NDBJSROUXZYVIO-HXUWFJFHSA-N 472.545 3.449 0 40 JGAB COc1ccc([C@@H]2NC3=NCN(Cc4cccnc4)CN3c3nc4ccccc4n32)c(OC)c1 19960374 BSTRBRSVSJTQMD-HSZRJFAPSA-N 455.522 3.192 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(Cl)c1 20038094 VYFJGPAOMYXMLV-UHFFFAOYSA-N 458.927 3.289 0 40 JGAB O=C(c1cnc2scc(-c3ccccc3)n2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20767812 PNVMOEOSOMQTER-UHFFFAOYSA-N 474.542 3.110 0 40 JGAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c(F)cc1F 22889740 PGQUVKZWOXMDKP-UHFFFAOYSA-N 481.521 3.244 0 40 JGAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929195 HEVWPDBKRMBOHB-VWLOTQADSA-N 462.598 3.388 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cnc2c(cnn2Cc2ccccc2)c1 23450280 LZYJXNAURDEMGB-UHFFFAOYSA-N 477.546 3.222 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 23635616 ZPUZPDMASYXXBL-UHFFFAOYSA-N 456.454 3.481 0 40 JGAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)CC1 23805138 XIOAOHCXNQOTOD-UHFFFAOYSA-N 466.401 3.300 0 40 JGAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)sc2ccccc12 23956197 OUDDMJMSOCBGPK-UHFFFAOYSA-N 473.620 3.463 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)cc1 24630945 WLCQRYCSQLRFJZ-UHFFFAOYSA-N 472.636 3.103 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1cccc(Br)c1 24989027 HUWCPOQAIFWOTE-CQSZACIVSA-N 460.328 3.050 0 40 JGAB COc1cc([C@@H]2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1OC 25329139 HOYVBGVMYNTZLL-DOXZYTNZSA-N 474.457 3.220 0 40 JGAB CCN(CC)C(=O)COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc1 27563525 MZCSXTGDRRRDCK-QHCPKHFHSA-N 460.538 3.453 0 40 JGAB O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 30064977 BRUNYDIXEIJUEZ-UHFFFAOYSA-N 464.547 3.477 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC 32138816 YTWNMRGAXPLQIS-RQLGBQGVSA-N 473.554 3.288 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)n3nc(CC)sc3n2)[C@H]1c1ccc(OC)cc1 32776228 DQYQMFHOHVYUKN-XMSQKQJNSA-N 484.578 3.155 0 40 JGAB C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1cc(Cl)ccc1Cl 32776310 MLCQNDXSUCNCER-NXEZZACHSA-N 450.369 3.473 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 35385140 NDVWGWAQDJHHRO-HZTMJRFTSA-N 492.510 3.366 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N[C@H](c1ccccc1)c1cccs1 35392763 TWQOJPWSRRQDKM-OAQYLSRUSA-N 461.634 3.022 0 40 JGAB Cn1cc(C(=O)N2CCOCC2)c(O)c1-c1nc2cc(NC(=O)c3cccs3)ccc2n1C 36358252 MHSDEEYXABEOPN-UHFFFAOYSA-N 465.535 3.071 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)N[C@H](C)c1ccc2c(c1)OCO2 36395468 BBJDLCNWHIVDCW-SJLPKXTDSA-N 464.609 3.310 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1-n1ccnc1)S(C)(=O)=O 44902385 MIWDBDQOVGIBLO-OAHLLOKOSA-N 462.959 3.005 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c(OC)c1 57426498 OUPYOPORQAMIOB-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2c1ccc(OC)cc1 66087688 WZSNVVVQBVKAFJ-MRXNPFEDSA-N 468.487 3.020 0 40 JGAB COc1cc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc(OC)c1 67208492 SQNHPJPZTRZZGF-UHFFFAOYSA-N 455.474 3.367 0 40 JGAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4cc(OC)c(OC)c(OC)c4)cnc23)c1 67235659 ZFPIVPRXQMRPAD-UHFFFAOYSA-N 478.505 3.075 0 40 JGAB CCOc1ccc2sc(NC(=O)Cn3ccn(-c4ccccc4OCC)c(=O)c3=O)nc2c1 67256795 UTVLIXHEOPUKGG-UHFFFAOYSA-N 466.519 3.045 0 40 JGAB Cc1sc(=O)n(CC(=O)O[C@H]2CCC[C@H]2N2CCN(c3cccc(Cl)c3)CC2)c1C 84061878 PRXCXYGVKCPNAU-UXHICEINSA-N 450.004 3.467 0 40 JGAB Cc1c(Cl)cccc1N1C(=O)C[C@H](N(O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)C1=O 101054335 FEZYELBIOOXFPY-HDICACEKSA-N 476.316 3.265 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@H]2CCCN21 101343417 KQZUGOOUQZJZAZ-CROMWVBPSA-N 466.335 3.189 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 102893246 UQTRMPYBHWCOTJ-IMIIHFCZSA-N 473.916 3.213 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222535975 VCPMTMUKUVREII-QGZVFWFLSA-N 494.997 3.494 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc2c(c1)OCCO2 222706039 UKNSBKVKASIYHS-MRXNPFEDSA-N 462.543 3.016 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 223457033 ISTXXSGYTNFXGO-SFHVURJKSA-N 458.555 3.425 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1OC 223723152 XAVIAMPPXJXQSW-KRWDZBQOSA-N 478.611 3.351 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224151528 OOFGATNQQARXRQ-HSZRJFAPSA-N 473.639 3.321 0 40 JGAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341513 GFBBBLATRZHVDG-JOCHJYFZSA-N 460.596 3.441 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224681775 QDMQWKWHZKIOCU-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 224782438 NTPOSJNZFLWCDY-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB CC(C)(C)OC[C@H](O)CN1CCN(CCNC(=O)c2ccccc2Oc2ccccc2)CC1 252489543 JTACJRCAESJXRO-OAQYLSRUSA-N 455.599 3.002 0 40 JGAB 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JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 409059330 WLZFODKKOIOTPO-VQIMIIECSA-N 473.643 3.397 0 40 JGAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OC 409215421 YMQXXIPOTISJGG-NWRYFCBHSA-N 451.497 3.015 0 40 JGAB C[C@]1(c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)c2)NC(=O)NC1=O 507340177 MFVBDTFBUXWYOH-KWMCUTETSA-N 480.524 3.304 0 40 JGAB O=C(NCC1(Cc2nnc3ccccn23)CCCCC1)c1c(-n2cnnn2)sc2c1CCC2 524735342 UUWRIXADYXQQGB-UHFFFAOYSA-N 462.583 3.178 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccc(F)cc3)CCO2)C1=O 643556005 HPVWNCPSLJQMEA-AREMUKBSSA-N 470.541 3.066 0 40 JGAB CC(=O)N1CCCCCCCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)Cc2ccc(CO)cc21 643563186 WZQZIKONBMNBNH-UHFFFAOYSA-N 479.577 3.494 0 40 JGAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 921282 XQXSJVYTWUAFRT-GJZUVCINSA-N 491.592 3.335 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)OCCO2 2657568 OWFONDPRRJLXAP-UHFFFAOYSA-N 459.520 3.062 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1 3221786 NIUJJKQUXNBZGB-IOUNIBQOSA-N 470.591 3.467 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3552112 XLPSNLJCFRDLJU-UHFFFAOYSA-N 450.532 3.405 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 4057838 NMDRXUBEYLWLEK-UHFFFAOYSA-N 478.549 3.178 0 40 JGAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8721100 QOFKCIWGMHDOOO-NRFANRHFSA-N 482.631 3.453 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)CC1 8810445 DMSLYBLDTPGFNY-UHFFFAOYSA-N 469.922 3.194 0 40 JGAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1 8831694 LUEJGZFCNHETDT-UHFFFAOYSA-N 460.987 3.452 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cc(C)on1 9255110 RQSLCFYADMPOKD-CQSZACIVSA-N 460.339 3.323 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)c2C)no1 9284268 FEBUSBXLVSOLCU-UHFFFAOYSA-N 453.539 3.449 0 40 JGAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1 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3.444 0 40 JGAB O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCC(Cc2ccccc2)CC1 9860389 JLGGSQYZMFJYSN-FGZHOGPDSA-N 469.632 3.462 0 40 JGAB COC(=O)CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O 9867007 VDOKZZNWMYXNEZ-HNNXBMFYSA-N 454.552 3.145 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCCCOc1ccc(Cl)cc1)n2C 11085260 QBNSVGISBRWSHC-UHFFFAOYSA-N 493.029 3.385 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 12476998 NUKDFKICUZNWFU-GOSISDBHSA-N 469.567 3.024 0 40 JGAB Cc1nc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCC3 12533454 RXGQNOBPYAZZTF-AWEZNQCLSA-N 453.655 3.252 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 12551176 NLJZCTXOTFTLBR-NRFANRHFSA-N 474.533 3.392 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 12592260 PZXFPSJAVALPQY-UHFFFAOYSA-N 460.559 3.481 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2C[C@H]2CCCO2)sc2c1CCC2 12706516 LXVMBBCHSDHSJO-MRXNPFEDSA-N 497.646 3.428 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C)N1CCCC1 12786253 ANJZWDFQVLQXJQ-ISKFKSNPSA-N 473.639 3.260 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)c(=O)[nH]c1=O 13109674 PFRUHOBKERAQJZ-UHFFFAOYSA-N 475.553 3.188 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 14093755 UWWGUTVSWXMGIA-UHFFFAOYSA-N 491.919 3.455 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 14235076 AJLAJDWLZWSCQD-XJKSGUPXSA-N 478.394 3.262 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](CCSC)N1C(=O)c3ccccc3C1=O)CC2 14790245 PWIKXDKXAMXBRZ-LJQANCHMSA-N 454.548 3.006 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(F)ccc3F)n2C)S(C)(=O)=O)cc1 15019647 GRNAGINHTISLFA-UHFFFAOYSA-N 481.550 3.099 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)ccc21 15246818 ILVXAUCNCSZNRZ-UHFFFAOYSA-N 451.552 3.381 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCc2ccccc2C1 15339244 DWDVPDZYAXSXKK-UHFFFAOYSA-N 455.363 3.213 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(F)cc1)NCc1ccc(Cl)cc1 17155874 UIWDSOFWOAYVIB-UHFFFAOYSA-N 462.934 3.215 0 40 JGAB CC(C)c1ccc(CN2CCN(C(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)CC2)cc1 18840249 LKNNKPITBZQAHK-UHFFFAOYSA-N 494.661 3.315 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc4nsnc34)cc2)C1 19077594 YOEZLFIWBQJALY-GASCZTMLSA-N 488.591 3.153 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857144 KNHPNPYNJAKBBW-INIZCTEOSA-N 484.359 3.472 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccc(C)cc1)S(C)(=O)=O 20237311 QULNBMUICVOSMM-UHFFFAOYSA-N 457.017 3.473 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c4c(nn3-c3ccccc3)CCC4)CC2)cc1 22088586 UXOQSRXKXXDNSQ-UHFFFAOYSA-N 480.590 3.409 0 40 JGAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(CCN2CCCC2)CC1 22781313 LOXZMSQOLIOMKS-UHFFFAOYSA-N 459.594 3.402 0 40 JGAB CN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1cn(-c2ccccc2)nc1-c1ccccc1 23956186 BVWCVYKLFHPZHK-UHFFFAOYSA-N 486.576 3.257 0 40 JGAB Cn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3 24759298 MGSUDILNESEDOE-UHFFFAOYSA-N 498.674 3.115 0 40 JGAB NC(=O)[C@@H]1CC(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)=NN1c1ccc(F)cc1 24929657 KKZYKISESDFYKI-SFHVURJKSA-N 452.515 3.094 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1C(F)(F)F 24986087 BPEXYKDEDPWYLJ-UHFFFAOYSA-N 458.458 3.052 0 40 JGAB COc1ccc(-c2nc(C(=O)OCC(=O)NC(=O)Nc3ccccc3F)cs2)cc1OC 25843315 LPZGMGVLWRAJKX-UHFFFAOYSA-N 459.455 3.472 0 40 JGAB CSc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)N1CCC(C)CC1 26119033 CFKGOJGUWDVJMS-UHFFFAOYSA-N 462.593 3.488 0 40 JGAB Cc1nc2c(C(=O)NCCc3ccc(F)cc3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 32616108 NROWJSPDPPBCSM-SFHVURJKSA-N 482.537 3.471 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 32727034 RIDYVWZURWBCPN-JOCHJYFZSA-N 494.617 3.480 0 40 JGAB O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1CCN(C(=O)N2CCCC2)CC1 32899619 MESHZZOJSOQJBG-UHFFFAOYSA-N 476.986 3.114 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(Cc1ccco1)C1=CCCCC1 35362514 DRYRJIPDBAVHCT-UHFFFAOYSA-N 457.596 3.214 0 40 JGAB CCCOc1ccc(CNC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1 35424275 MUDPLZJZRPASRD-UHFFFAOYSA-N 464.522 3.390 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)Nc2cc(-c3cc(Br)ccc3Cl)n[nH]2)CC1 58245850 MIHTXCTWGDNZOG-UHFFFAOYSA-N 461.769 3.103 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2c[nH]c3ccccc3c2=O)c1 71822719 ZDZUVUFVCOSZKD-UHFFFAOYSA-N 465.487 3.295 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1 89851294 DQTMHPJSPMNRKJ-UHFFFAOYSA-N 470.601 3.414 0 40 JGAB CC(C)(C)OC(=O)[C@H]1NCCN(C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1 95829930 XTRURUUHNQASGZ-LEWJYISDSA-N 454.523 3.051 0 40 JGAB COCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21 100872743 LGZHLDDCVQUDMA-ZZEZOPTASA-N 469.382 3.256 0 40 JGAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@H]43)n2)c(OC)c1 101262682 JMOCOVPCOCZJCJ-SFTDATJTSA-N 476.493 3.371 0 40 JGAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc(OC)c1OC 102737848 CIAZDMDMKCZFTF-QBGRHDTRSA-N 487.475 3.077 0 40 JGAB C[C@H]1CN([C@H](CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2c(F)cccc2Cl)CCO1 106074669 MKJJFCWHOKJCTK-HRAATJIYSA-N 496.004 3.346 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OC(C)=O 108043915 QQXPNYGSTRHCID-NVNXTCNLSA-N 462.842 3.137 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2ccc(C)cc2)no1 222879349 RDUMLLWDTFOXNY-UHFFFAOYSA-N 484.578 3.087 0 40 JGAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 223658026 HEJDFDICMICNEL-UHFFFAOYSA-N 476.620 3.445 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 224062795 XGOPKISQEUFECH-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc2c(c1)OCCO2 224163196 FRFXEJIBMYAIFL-UHFFFAOYSA-N 467.547 3.238 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225484937 LDZQHCJNWDWEPI-UGKGYDQZSA-N 499.633 3.333 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225568836 YBHQPRHBMDMMLP-UHFFFAOYSA-N 464.547 3.048 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225577937 ZRBNZYXELOWAFO-KZKAQZJJSA-N 467.610 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C(C)C)c(OC)cc1C 225665444 LVJRHDFVCDJLKO-UHFFFAOYSA-N 462.568 3.409 0 40 JGAB COc1cc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)ccc1OC(C)=O 254457974 OLIBWBFVZPYLHJ-UHFFFAOYSA-N 472.320 3.062 0 40 JGAB CCCc1ccc(OCc2ccccc2)c(CN(C)[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 257252624 JVMCINWSQHORMH-INNMJMHTSA-N 465.638 3.364 0 40 JGAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2Cc2ccnc(N3CCOCC3)n2)n1 257281346 OOTUQGQOYXPBHO-QFIPXVFZSA-N 463.561 3.312 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccc(OCC(=O)O)cc4)[C@H]3C[C@H]21 257311895 ULMALAUPVZZDRI-MXKPZRPRSA-N 453.491 3.388 0 40 JGAB COc1cccc(N(CCCC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)c1 260761149 FPMOAGFGJNDJRL-MRXNPFEDSA-N 450.557 3.136 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261019205 VUYZEDFPEATBAO-OFNKIYASSA-N 473.639 3.483 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1OC 408583324 HMGILYYCFKDKEL-AZUAARDMSA-N 460.596 3.242 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408642950 PXJHYXVZSWTYNU-APLOIQSGSA-N 458.514 3.489 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408654556 GBFXMXVTBPEAAJ-DLQIGINHSA-N 486.524 3.274 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)s1 408691133 YKSRPOFCLYTELP-UHFFFAOYSA-N 461.725 3.163 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2ccccc2OC)CC1 408703573 TWIUUHVDPIBNOV-UHFFFAOYSA-N 487.622 3.087 0 40 JGAB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=C1\SC(=O)N(c2ccccc2)C1=O 408820163 VSDCBRVKNBRVQA-MKRLJBPISA-N 457.920 3.488 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 409061872 JLDXBZLHDWCLJQ-UJYVDFKESA-O 462.501 3.167 0 40 JGAB COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409129855 SSDVDRKNNULVMU-RUDMXATFSA-N 451.092 3.341 0 40 JGAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@@H](CO)Cc1ccccc1 524729940 OZFDFUYLMUXESZ-QUCCMNQESA-N 487.508 3.469 0 40 JGAB biogenic COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585287843 TUPFSUIAFVZFJK-LBNPDIFZSA-N 490.685 3.171 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)CCC3CCCC3)CCO2)CC1 2037905388 WDTKAEDIIKVBCA-SANMLTNESA-N 492.060 3.451 0 40 JGAB Cc1cccc(C)c1OCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 633758 UFUUIKIIGFWOBD-UHFFFAOYSA-N 451.596 3.452 0 40 JGAB COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)c1 1150403 KBKQESHMAIQZMS-FNUHDPNESA-N 482.558 3.105 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc2c(c1)CCC2 2652304 VGTZMGTWADEYCO-UHFFFAOYSA-N 454.504 3.042 0 40 JGAB COc1ccc(/C=C/C(=O)[C@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1OC 3187753 VBTTXPJGFUZJDD-MFUYTVRRSA-N 459.506 3.011 0 40 JGAB CCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 3324313 NOKYNQHWPLHCDI-QGZVFWFLSA-N 464.541 3.320 0 40 JGAB NC(=O)c1cc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc(C(N)=O)c1 3357466 NOTITIMPYGUZLX-UHFFFAOYSA-N 473.558 3.208 0 40 JGAB C[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl 4195128 VYEFQWFBPYIWIA-LLVKDONJSA-N 450.278 3.335 0 40 JGAB CCN(CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1)c1ccccc1 4766445 WBJBWJZZPDMPNO-UHFFFAOYSA-N 486.572 3.393 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)C[C@H]2C)c1 4766564 SMNRTICYVFVYHO-QGZVFWFLSA-N 499.409 3.278 0 40 JGAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)C[S@@](=O)C3)cc1 6184153 XPQCDHDJBUUGQQ-XIFFEERXSA-N 498.630 3.370 0 40 JGAB O=S(=O)(c1ccc(NC2=NN=C(c3ccc4c(c3)CCC4)CS2)cc1)N1CCOCC1 8747506 ALHMJVUSWJZMTB-UHFFFAOYSA-N 456.593 3.115 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@@H](C)[C@@H]3[C@]23C=C[C@H]1O3 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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)cc1 10516873 WFIXKRGGXYXBKN-UHFFFAOYSA-N 492.623 3.366 0 40 JGAB Cc1cc(N2CCN(C(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)nc(C(C)C)n1 11077633 PCSVQFTWFXZMQO-UHFFFAOYSA-N 490.534 3.263 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3cc(-c4cccs4)nn3-c3nc(C)cc(=O)[nH]3)CC2=O)cc1 11854473 QMMAVMQJRSQADE-MRXNPFEDSA-N 474.546 3.293 0 40 JGAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1ccc(Cl)cc1 12553211 OZEFGRRWICKMBA-QHCPKHFHSA-N 471.001 3.307 0 40 JGAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc21 12556297 ORPZQKKXJILKSU-UHFFFAOYSA-N 451.470 3.344 0 40 JGAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N3CCCC[C@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 12560703 TYURJPZMBZWFED-QGZVFWFLSA-N 468.579 3.300 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1 13497493 PWBISDZIIJHIRS-VWLOTQADSA-N 491.523 3.434 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712352 FGDTYBKBEHMIEV-LJQANCHMSA-N 453.967 3.373 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 14396919 PKFPWFYALPCCJH-UHFFFAOYSA-N 476.551 3.062 0 40 JGAB Nn1c(Cc2ccccc2F)nnc1S[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O 14705917 WLWQBWXIOGSMLG-GOSISDBHSA-N 457.506 3.175 0 40 JGAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(Cl)c1 15019715 ZBPGSHOCZQJXHY-UHFFFAOYSA-N 465.988 3.166 0 40 JGAB CCCCn1c(CN2CCC(C(=O)Nc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 15550899 CWVGCORLEDIRAL-UHFFFAOYSA-N 469.611 3.335 0 40 JGAB O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(c2ccccn2)CC1 16841891 PWZJKDXWEXQNFO-UHFFFAOYSA-N 459.579 3.200 0 40 JGAB CCCCn1nnnc1COC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 19296938 JFUUNAJTYLLHRQ-UHFFFAOYSA-N 463.947 3.309 0 40 JGAB COCCn1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(c2cccc(Cl)c2)CC1 19594024 YAAWCYMKLJNCKJ-QHCPKHFHSA-N 463.973 3.433 0 40 JGAB CCCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19941662 OHRWBTXEBMAVLC-RUZDIDTESA-N 489.599 3.436 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 20150571 OCHVHNHWMZKXQV-AZXNSQLWSA-N 450.491 3.406 0 40 JGAB COc1cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(OC)cc1Cl 20481786 LORCMWYKLOCWEN-QGZVFWFLSA-N 461.323 3.176 0 40 JGAB CCNS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)n[nH]2)ccc1OC 21806384 LMWYKDIYKIBOBW-UHFFFAOYSA-N 452.895 3.428 0 40 JGAB COc1cc(C(=O)NCCCOC(C)C)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253668 GDLWDGXBEPHJJC-UHFFFAOYSA-N 464.584 3.215 0 40 JGAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3c2c1 23126399 NLXDCIRRWRTKJP-CYBMUJFWSA-N 498.996 3.494 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)Cn1nnc(-c2ccc(Br)cc2)n1 23223903 BJPWKVXTRLSSKP-UHFFFAOYSA-N 452.259 3.363 0 40 JGAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23956067 FDYRJJJJZVPENR-FQEVSTJZSA-N 487.572 3.377 0 40 JGAB CCCn1nc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c2ccccc2c1=O 29355741 BZKJDSWWLYBGCB-UHFFFAOYSA-N 451.508 3.411 0 40 JGAB O=C(c1cncc(Br)c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 30062914 QQMHJLFBSBGPKI-UHFFFAOYSA-N 450.358 3.222 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1Cl 30848356 FNJKELVMSVSMLB-UHFFFAOYSA-N 454.932 3.464 0 40 JGAB COc1ccc(C(=O)O[C@H](C)c2nc(-c3ccc(C)c(F)c3)no2)cc1S(=O)(=O)N(C)C 32901416 DFMOQYZXBVEEIX-CYBMUJFWSA-N 463.487 3.361 0 40 JGAB COc1ccc([C@H](CNC(=O)CSc2nc3nc(C)c(C)c(C)n3n2)N2CCCCC2)cc1 32937518 YQUDKUKUWBBZII-NRFANRHFSA-N 468.627 3.494 0 40 JGAB CN(CC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C#N)cc1 33095846 OOIBREIPYQSITI-LJQANCHMSA-N 495.388 3.115 0 40 JGAB COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(OC)cc1 40372629 UMFJLMVRFZAZFR-UHFFFAOYSA-N 472.549 3.217 0 40 JGAB COc1cccc([C@H](CNC[C@H](O)COC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1OC 40459138 IAJUZAGYDVJBNH-IPJJNNNSSA-N 454.567 3.463 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3[nH]ncc3c2=O)cc1Cl 51316644 YFGKWDMBLSVPNF-UHFFFAOYSA-N 469.954 3.222 0 40 JGAB COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1OC 67236221 JFLMRZNDYZOBIJ-UHFFFAOYSA-N 482.562 3.143 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 95541051 ABLLPSWBQPKZPH-UHFFFAOYSA-N 494.495 3.321 0 40 JGAB CS(=O)(=O)[C@@](Br)(I)C(=O)c1ccc(Br)cc1 96518502 NDGBXQDQJWDQNJ-VIFPVBQESA-N 481.931 3.160 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 100391269 SROITKSJVCPXIX-RUNZLFIYSA-N 471.509 3.045 0 40 JGAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O 102241991 GRGUSWLNVZEAIE-ZFGGDYGUSA-N 499.615 3.397 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 103297414 ZCMKKTNJXQRMGG-MBSDFSHPSA-N 465.575 3.494 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@@H](C)C(=O)OC)c(Cl)c3)C2=O)o1 107898163 WRJDYSSAAGQEKO-SOOGHKCXSA-N 497.287 3.406 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccc(N2CCCC2=O)c(C)c1)S(C)(=O)=O 222553875 JRCVQTAJFWXPFD-UHFFFAOYSA-N 459.568 3.315 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223008278 LEAUEJDRDHXUKW-OAQYLSRUSA-N 477.602 3.234 0 40 JGAB CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O 223330994 PAJBPBUESNHQHI-AREMUKBSSA-N 493.629 3.007 0 40 JGAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 224098711 YRRBAYKCOPQTBW-HNNXBMFYSA-N 458.631 3.478 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(C)C 224404712 DZUDIXNRVRVBFQ-UHFFFAOYSA-N 496.651 3.351 0 40 JGAB CSc1cccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224688886 HOFXUKGNHRXLNA-UHFFFAOYSA-N 461.653 3.477 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224715712 SALOVJRHWPWTIX-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc21 225106150 AIIJXCJPEAKEDK-UHFFFAOYSA-N 451.595 3.184 0 40 JGAB Cc1cc(C)cc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 225239281 XIDFMVOXTDVAPV-OAQYLSRUSA-N 466.559 3.455 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 225430829 YQQKOQIOZCSXSD-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CCCc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)no1 257271579 MYXBJXBWXMKGFG-JTSKRJEESA-N 475.973 3.439 0 40 JGAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260808777 TWCVJJFBOYAKGO-HXUWFJFHSA-N 473.639 3.136 0 40 JGAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c(C)c1 408576253 GANHMFUXHOZTOC-REWPJTCUSA-N 479.577 3.277 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccco1 408648864 CNOQKHMNMCURAC-SKGAXEKPSA-N 481.335 3.489 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408976920 UVQUGJNJAOAEQQ-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2cccn2)CCO1 585284187 HNANZUPMAFNCQL-AREMUKBSSA-N 496.995 3.262 0 40 JGAB Cc1nccn1CCC(=O)N1CCN(C(C)C)CCCN(S(C)(=O)=O)c2cc(Cl)ccc2C1 643560135 LOVSMEKZSGTZGM-UHFFFAOYSA-N 496.077 3.144 0 40 JGAB CCc1noc(CCC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n1 643561371 HMCUCXXYPZFMLW-AREMUKBSSA-N 468.598 3.437 0 40 JGAB O=C1NCCOCCCCC2(CCN(C(=O)CCN3CCCC3)CC2)COc2ccccc21 643563903 HDQAKKXJLQFCRE-UHFFFAOYSA-N 457.615 3.090 0 40 JGAB O=C(NC[C@H](O)c1c(F)cccc1F)N[C@H]1CCc2cc(Br)ccc2NC1=O 1565262131 QQGQDIMGPWCMFO-HOTGVXAUSA-N 454.271 3.013 0 40 JGAB O=C1N[C@@H](C(F)(F)F)CC[C@H]1C(=O)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 1647856950 NLFRVWDNYCBWBR-SJLPKXTDSA-N 450.436 3.446 0 40 JGAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1 932168 XHMVHHQJKIBIQD-UHFFFAOYSA-N 482.566 3.036 0 40 JGAB NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccccc32)c2c(c3ccccc3oc2=O)O1 1196564 KSGDEEKIRROKKU-MHZLTWQESA-N 466.449 3.337 0 40 JGAB COc1cc(OC)c(NC(=O)[C@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1Cl 2147597 YTCNSNZHGOIWAK-JLCFBVMHSA-N 490.896 3.173 0 40 JGAB biogenic CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccc(OC)c(OC)c1)CCC3 2631472 PXUKITMLTPRBGO-UHFFFAOYSA-N 473.620 3.435 0 40 JGAB COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 2654890 VAAXMMNBYYMLNS-UHFFFAOYSA-N 473.595 3.267 0 40 JGAB COCCOC(=O)C1=C(C)N(CCc2ccccc2)C(=S)N[C@H]1c1ccc(C(=O)OC)cc1 2664727 FDLOKZKEGPGIBW-QFIPXVFZSA-N 468.575 3.411 0 40 JGAB O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2cccc(Cl)c2)CC1 2966794 NHFZJBKCRYIAKH-IBGZPJMESA-N 467.982 3.137 0 40 JGAB C[C@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C 3331119 BHQRFNRWOKGJFU-MRXNPFEDSA-N 450.568 3.026 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(C)(C)C)c1 3347147 CBRBHMQZCMYREN-UHFFFAOYSA-N 452.960 3.232 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(OC)c2)cc1Cl 9014924 WVTWHPOOGSFMMG-UHFFFAOYSA-N 479.924 3.403 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9389372 VWDSJYFBZSUDMQ-DXPJPUQTSA-N 456.502 3.371 0 40 JGAB CN(C(=O)c1ccccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1)C1CCCCC1 9492955 KOXMBZRZYATNNN-UHFFFAOYSA-N 451.523 3.274 0 40 JGAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1)Nc1ccccc1 9517871 OKJWGKLKPWKULE-AWEZNQCLSA-N 453.549 3.261 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1C 9517973 CSGXIVMXSWTPMB-HNNXBMFYSA-N 485.591 3.148 0 40 JGAB Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)n1 9544977 SGXSRQISAAQTKR-UHFFFAOYSA-N 452.580 3.462 0 40 JGAB O=C(O)c1cc2ccccc2cc1OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9634860 SNYMLHROZGBQBU-FQEVSTJZSA-N 453.516 3.133 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3 9635576 FBPLYFUMHDHYEB-UHFFFAOYSA-N 491.664 3.442 0 40 JGAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 9671483 XTUROPMBYBEISK-UHFFFAOYSA-N 497.548 3.313 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC[C@H](c2ccco2)N2CCCC2)C1=O 9823618 MNYMRVHPOQORBB-QFQXNSOFSA-N 460.534 3.153 0 40 JGAB COc1ccc(N(C(=O)c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1 9833923 LEABZBCXQACQGG-OAHLLOKOSA-N 452.326 3.424 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccccc1OC 9969289 WLTWITAEGXCKRZ-IBGZPJMESA-N 482.917 3.133 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(c2ccccc2)CC1 10186924 VOBZRJHAWQHIBZ-UHFFFAOYSA-N 454.017 3.151 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 11402406 WGQFHNRZOGNXSM-KRWDZBQOSA-N 470.547 3.234 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 11414716 QKFPEDJPJDBLHM-UHFFFAOYSA-N 475.578 3.278 0 40 JGAB Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C 11865564 MSXOSDJERSCOQW-DEOSSOPVSA-N 476.485 3.065 0 40 JGAB biogenic CCOC(=O)c1ccc(NC(=O)Cn2ccn3nc(-c4ccc(OCC)cc4)cc3c2=O)cc1 12414475 OMVPWMUVMBMMCT-UHFFFAOYSA-N 460.490 3.377 0 40 JGAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1 12480947 JQQQPEQCHBSWHQ-HFZDXXHNSA-N 487.560 3.398 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1F 12563791 KRSVVARQFVVWTH-UHFFFAOYSA-N 466.575 3.098 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1 13031870 MGMQXDWJJHBNOS-PMACEKPBSA-N 455.624 3.484 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc(-c3ccc(C)s3)cs2)c1 13039345 DNQAODWQZLMCDQ-UHFFFAOYSA-N 466.610 3.011 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)N2CCOCC2)cc1 13118006 YWGMIDKDEOLKEW-JOCHJYFZSA-N 482.968 3.006 0 40 JGAB C[C@@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13127068 MTZGZWJAULDCDB-GOSISDBHSA-N 470.595 3.427 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 13149222 FPELEWSGHODMPZ-SFHVURJKSA-N 467.588 3.208 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508847 XBQQAMLZLCCGLS-AREMUKBSSA-N 487.560 3.285 0 40 JGAB O=C(c1ccccc1I)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1 16689889 UIOJHQGZLZIRNU-UHFFFAOYSA-N 491.377 3.424 0 40 JGAB Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2=O)cc1 17041888 XWFAYKVAKYCIAM-UHFFFAOYSA-N 484.434 3.452 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCC(C)C)c(=O)c3ccccc32)cc1 17307918 RKCFVKDYBWNIDW-UHFFFAOYSA-N 494.592 3.143 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2ccco2)N(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 21903114 NXFLUNYEOMEWCV-LJQANCHMSA-N 457.552 3.430 0 40 JGAB C[C@H](NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1 22250436 HQOLUAHKIKSDJU-AWEZNQCLSA-N 473.378 3.271 0 40 JGAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O 30345864 AFHMPVMTCHYZAK-JOCHJYFZSA-N 464.869 3.073 0 40 JGAB C[C@@H](c1ccccc1Cl)N1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1 31213582 PWVNIBHEBFCSTN-SFHVURJKSA-N 468.985 3.102 0 40 JGAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 32125057 AVSXUYBFRYNPMP-UHFFFAOYSA-N 487.434 3.202 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)Nc1cccc(C(=O)NC2CC2)c1 32810103 MDEQCIQSHPERAD-UHFFFAOYSA-N 489.601 3.364 0 40 JGAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 35374975 ZZNVCFPYHQHOGD-CSFPKONGSA-N 460.509 3.069 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@H](C)Cn1nc(C)cc1C 40146869 JWULIJQMEOYNPT-QGZVFWFLSA-N 468.579 3.078 0 40 JGAB Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(F)c2)cc1S(=O)(=O)N1CCCCC1 40152566 CSWBVNCKNIAOQG-UHFFFAOYSA-N 474.602 3.313 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(-c2ccccc2OC)c(=O)c2sccc21 57490899 LAOWCBGDFLWAQP-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 58961898 LYBOMOJJRFNQOP-UHFFFAOYSA-N 457.533 3.198 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286096 CJLBQLLGNHANNE-DEOSSOPVSA-N 498.530 3.161 0 40 JGAB O=C(COC(=O)COc1ccc(I)cc1)N[C@H]1CCc2ccccc21 72331043 AIZULZYEYJSLGJ-KRWDZBQOSA-N 451.260 3.017 0 40 JGAB CCCS(=O)(=O)N1CCC(NC(=O)N2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)CC1 95351275 BDPKRMIUQADKSE-UHFFFAOYSA-N 460.600 3.179 0 40 JGAB COC(=O)c1nc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)sc1-c1ccc(F)cc1 96230734 UDZAJUDVBFRWAF-INIZCTEOSA-N 452.471 3.145 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3c4ccccc4C[C@@H]3C)C2=O)cc1OC 97987456 MSIYOSPRQAKFFA-SITPEIFSSA-N 481.574 3.308 0 40 JGAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1Cl 101165714 MXDNMLYEINSIHV-DLBZAZTESA-N 492.717 3.043 0 40 JGAB O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1 103151622 WBYMPYPEFQRFAO-ICDZXHCJSA-N 478.512 3.358 0 40 JGAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)ccc1OC 139118877 JAALKUXNDMMJES-UONOGXRCSA-N 459.934 3.265 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCCNc1ccnc2cc(Cl)ccc12 222898973 HRQVLLKHEPNIMT-UHFFFAOYSA-N 472.998 3.490 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223098892 LIJAQSWWYCJHBR-DEOSSOPVSA-N 481.618 3.322 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1OC)S(=O)(=O)c1ccccc1 223490274 MMFOEJVREGDMDI-UHFFFAOYSA-N 484.574 3.484 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224716918 IFPHZCSHWFIOKP-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224734536 UDRMHSBFRVZIGA-QFIPXVFZSA-N 480.030 3.033 0 40 JGAB CCOc1cccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224833616 JJCBSHPZGULYPR-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225561855 BYEAYZUAGXGOJT-UHFFFAOYSA-N 484.549 3.356 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c(OC)c1 225674205 NLBSGLQGCQBLBX-UHFFFAOYSA-N 482.971 3.280 0 40 JGAB COc1cccc(N(CCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c1 225863592 NOJMBDJGUOHBFK-UHFFFAOYSA-N 466.003 3.244 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245230052 KVDWHYVAMSHSBK-UXGLMHHASA-N 460.461 3.050 0 40 JGAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 247808732 BIPPHLSJYQCISK-MKXGPGLRSA-N 453.292 3.138 0 40 JGAB O=C(CC1(COc2ccc(F)cc2)CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCOCC1 257242996 IFCZDBGSTYDQCO-UHFFFAOYSA-N 490.597 3.066 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3cc(C)ccc32)cc1 260846288 KMLCQKVKFRLCDN-RUZDIDTESA-N 496.585 3.293 0 40 JGAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCc1ccccc1 408564127 YAZRKKWSBKITDM-UHFFFAOYSA-N 450.560 3.484 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408653530 IJFJALYZYVYXGV-IBGZPJMESA-N 465.550 3.222 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408655513 HNDCKGLBBTXSBL-GOSISDBHSA-N 498.532 3.051 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)s1 408685886 MEGCBOPQCCAENK-UHFFFAOYSA-N 486.303 3.449 0 40 JGAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1O[C@H](C)C(=O)O 409247903 DUHCXFGZFWRMQM-GPLLRDDGSA-N 456.476 3.222 0 40 JGAB Cc1ccc(CNC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378061 MXOBEXFYVAVUQI-UHFFFAOYSA-N 480.590 3.335 0 40 JGAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)c3cccc(Nc4nc(C)cc(C)n4)c3)CC2)n1 2037846235 VLVNJIYHZHNSGI-UHFFFAOYSA-N 473.581 3.489 0 40 JGAB Cc1ccc(NC(=O)CS(=O)(=O)c2nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o2)c(C)c1 2400991 WGIZHCYDWPIOMP-KRWDZBQOSA-N 466.560 3.321 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3301604 MXIPWWBMUDIWJK-KRWDZBQOSA-N 490.887 3.227 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N2CCc3ccccc32)cc1OC 3320402 WZLCIVCOHBSEPK-UHFFFAOYSA-N 496.541 3.251 0 40 JGAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccco1 3342354 PJWRHRSCNMHFIN-QFIPXVFZSA-N 453.564 3.059 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)N3CCc4ccccc43)[nH]c(=O)c2c1C 3448537 XOWDDNOXFLGDCA-AWEZNQCLSA-N 457.577 3.356 0 40 JGAB COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)S[C@H](C)C2 6530637 JZHUCHWPOHCVFK-LLVKDONJSA-N 455.989 3.319 0 40 JGAB NC(=O)CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8754407 XIEUAJYTJFKZHJ-UHFFFAOYSA-N 467.572 3.268 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)cc1F 8824808 XZBJFCHOOSNYDR-SECBINFHSA-N 467.277 3.120 0 40 JGAB COc1ccc(CCNC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(C)nc3c2=O)cc1OC 8955528 VPMMSSTXFBMQEY-UHFFFAOYSA-N 482.537 3.344 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)cc1 9137289 DNDZADOHIODDJK-UHFFFAOYSA-N 496.969 3.343 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCN(c2ccccc2O)CC1 9209114 ZVIBSRDHPPXJLQ-UHFFFAOYSA-N 452.561 3.241 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4ncccc4c3)C2)cc1 9304786 MHDZTOIXQJMIRT-SFHVURJKSA-N 452.536 3.233 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 9405325 NWHMYYZQBNBFDG-UHFFFAOYSA-N 475.530 3.311 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 9439689 QMMJULHMDVZHAC-RUZDIDTESA-N 498.605 3.046 0 40 JGAB O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9443473 HYRDUTIVBFERKO-QPJJXVBHSA-N 499.372 3.209 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nc(C)cs4)s3)CC2=O)c1 9517907 AZFFXLGBVKHRBI-ZDUSSCGKSA-N 488.620 3.334 0 40 JGAB CC(=O)Nc1nc(SCC(=O)N2CCCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccccc1 9518252 WPZVFCMSAASSNM-UHFFFAOYSA-N 477.546 3.052 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnc1N1CCOCC1 9579486 IQVDAYOHQMIFOY-UHFFFAOYSA-N 483.594 3.305 0 40 JGAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9579829 NDZNQISCSFGVEJ-LJQANCHMSA-N 483.565 3.477 0 40 JGAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CNC(=O)c1ccccc1F 9588377 LVTHEGWJUGOEQA-UHFFFAOYSA-N 474.466 3.236 0 40 JGAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)s1)C1CC1 9672335 IRRNWTSPMKZOPG-LLVKDONJSA-N 454.599 3.179 0 40 JGAB Nc1c(C(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)c(=O)[nH]c(=O)n1C1CC1 9712628 NQZIGEQFHREMGQ-UHFFFAOYSA-N 460.519 3.116 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 9761781 OBGMGQMPZXHAPW-UHFFFAOYSA-N 461.396 3.446 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9779576 AKFNVGFOPHSUTF-WXTAPIANSA-N 464.566 3.441 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 11483592 QBNSCJUBTKATRJ-UHFFFAOYSA-N 470.513 3.483 0 40 JGAB Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1 12140751 XPPRRRNOUUVQOV-UHFFFAOYSA-N 483.480 3.252 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nc3ccccc3n2C)CC1 12506479 NCPJPVNMNQEJQW-UHFFFAOYSA-N 451.596 3.011 0 40 JGAB CN(Cc1ccccc1)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12690816 WRWKHWLHVLRTTH-UHFFFAOYSA-N 479.602 3.112 0 40 JGAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12769677 PABKVDWYXJKJKI-ZDUSSCGKSA-N 488.354 3.061 0 40 JGAB O=C(NCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12881426 ZAENMMIUOANGKY-UHFFFAOYSA-N 458.367 3.088 0 40 JGAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)C3=Cc4cc(Cl)ccc4OC3)cc2)CC1 12934361 HXKUDQJWOCGEFS-UHFFFAOYSA-N 475.998 3.469 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 13669017 UEJSYAWWQUXHJY-UHFFFAOYSA-N 494.997 3.264 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Cl)c(O)c(OC)c1 13914362 KYBYETTUCOSVJV-QGZVFWFLSA-N 461.927 3.272 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 14412434 ACTVIJFETCARCW-UHFFFAOYSA-N 488.031 3.084 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2OC)c1 15432935 ULNWPQVXUNGMIA-UHFFFAOYSA-N 483.546 3.263 0 40 JGAB O=C1NC(=O)[C@@H]2[C@H]1[C@H](C(=O)c1ccc(Br)cc1)N1c3ccc(Cl)cc3C=C[C@@H]21 16038249 QCWUHEFRQNJYPN-XLAORIBOSA-N 457.711 3.458 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 16480449 PBWSEOZOLBBITE-UHFFFAOYSA-N 482.558 3.304 0 40 JGAB O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCN(c2ccccc2F)CC1 16848324 AVKOZXDFNCRUCI-UHFFFAOYSA-N 474.583 3.364 0 40 JGAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OC 20059846 GUBPHVHAOCHZLQ-STZFKDTASA-N 483.977 3.491 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)cc1 20245380 GQUBFGBDXGCQHZ-UHFFFAOYSA-N 476.574 3.093 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 20462607 WZYRAHBCCSHQSC-DEOSSOPVSA-N 482.558 3.319 0 40 JGAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCN(Cc2ccccc2)CC1 21005520 ADHVLHUJGQVEOF-UHFFFAOYSA-N 455.605 3.185 0 40 JGAB CC1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 21733678 KLKQCCNPCWUILN-UHFFFAOYSA-N 477.410 3.196 0 40 JGAB CCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697989 WSSPBDIOILPZHT-XMMPIXPASA-N 480.540 3.308 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cs2)cc1 23956623 ZSQNDRQCIXGUPY-UHFFFAOYSA-N 488.610 3.278 0 40 JGAB CCOC(=O)Cc1csc(SCC2=C(C(=O)OCC)[C@H](c3ccc(OC)cc3)NC(=O)N2)n1 24913747 SIWMDSXNEFSEDN-IBGZPJMESA-N 491.591 3.221 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3noc(-c4cccs4)n3)n2N)c1 25054448 ZMGPOJBKZCILOE-UHFFFAOYSA-N 491.624 3.093 0 40 JGAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 25621273 QMYDYRMENDVDNJ-JTSKRJEESA-N 482.606 3.017 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 32845289 OUWMLJVYWZVGNW-DENIHFKCSA-N 457.596 3.175 0 40 JGAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 33705555 YCDNZXMWZINALF-UHFFFAOYSA-N 498.601 3.262 0 40 JGAB CCOC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl 38753821 BYYJDEQSCXIJBH-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC3CCCCC3)cc2C1=O 39621557 BRYLTFLUEHGZDF-INIZCTEOSA-N 477.517 3.499 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc(OC)c1 57490496 XPEFFYBBTJBEAS-UHFFFAOYSA-N 455.467 3.009 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1F 57494667 USKBTIFNFFGVSM-UHFFFAOYSA-N 457.458 3.448 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641220 XDFPKZPMXYZZGT-HSZRJFAPSA-N 462.554 3.323 0 40 JGAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 62662813 WZTVWSURLIUYAY-LBPRGKRZSA-N 495.445 3.456 0 40 JGAB COc1ccc(C)cc1NC(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O 67288997 IGXGZJNNFCEQHK-OAQYLSRUSA-N 453.520 3.241 0 40 JGAB CC(C)(C)N1CCN(c2ccc(Nc3ncc(-c4coc(C(N)=O)c4)n4ncnc34)cc2)CC1 91297537 DLGZLIXYVSQGOX-UHFFFAOYSA-N 460.542 3.147 0 40 JGAB Cc1noc(C)c1NC(=O)N[C@@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 96113389 YDTBOWNQRUMEDR-VQIMIIECSA-N 477.512 3.025 0 40 JGAB biogenic,in-vitro C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3\ccccn3Cc3ccccc3)cc2)C[C@@H](C)O1 105512458 SFWRNUKOJPCFQZ-IYTNNJFNSA-N 465.575 3.075 0 40 JGAB CC[C@H](C)[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 108878280 QDPPAIQVCIZOEC-YZZKKUAISA-N 493.560 3.104 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223061727 ZWTZCBYOARKKDM-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223631630 LOIBMQLUYHSVOK-FQEVSTJZSA-N 481.618 3.322 0 40 JGAB COc1ccc(CCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1OC 224845447 BACJFTSCNATRGX-SILNSSARSA-N 480.517 3.444 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)ccc21 225050973 LYUAJFGDNDDZJG-UHFFFAOYSA-N 480.011 3.434 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225687867 TUADURLFGHTSEC-IBGZPJMESA-N 494.057 3.399 0 40 JGAB CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 225963996 PHCWZGBVWRGVRK-HSZRJFAPSA-N 479.558 3.172 0 40 JGAB CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(CC(C)(C)C)CC3=O)CC1 253399192 INHHHEBHRMEMDI-JZODFCAHSA-N 496.696 3.112 0 40 JGAB CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 257137490 XGZZHZMWIXFATA-UTJQVFELSA-N 476.573 3.090 0 40 JGAB in-vitro Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCN(Cc3ccnc(N4CCCC4)n3)C2)n1 257240290 HSWSLZKVCOYNCD-FQEVSTJZSA-N 473.581 3.446 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659369 JJYTZTNOAVCWNN-VENLZDGGSA-N 490.556 3.209 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 409165117 STCHADMLGVOVBL-UHFFFAOYSA-N 453.568 3.205 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 409261988 GPBWBULKIYHIAG-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB COCc1nc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n[nH]1 524734759 KMVPRQBPDZAFGX-JOCHJYFZSA-N 474.521 3.265 0 40 JGAB CCOc1cc(CN(C)C[C@@H](O)COc2ccc(C)cc2C)ccc1OCCN1CCOCC1 585271369 FLVUEEQVJIEXPH-XMMPIXPASA-N 472.626 3.285 0 40 JGAB CCc1noc(CCC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n1 643561372 HMCUCXXYPZFMLW-SANMLTNESA-N 468.598 3.437 0 40 JGAB Cc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 891532 QAXJXGKEAQKZMM-UHFFFAOYSA-N 452.580 3.368 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCCC(C)C)c(OC)c4)sc3nc2=O)cc1 2249593 QTAKLPBDCDCSKD-HAHDFKILSA-N 493.585 3.092 0 40 JGAB CCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n2c3c(cccc3c1=O)CCC2 2310136 RRWRZDFYHAASTP-UHFFFAOYSA-N 458.518 3.480 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(OC(F)F)cc1 3271376 YRIFPORPKZRBTD-UHFFFAOYSA-N 487.436 3.461 0 40 JGAB CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccccc2F)n1 6631367 VISFKHYIYYJVOW-UHFFFAOYSA-N 480.544 3.360 0 40 JGAB CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 8916943 IPYYSLNVPYJOOO-UHFFFAOYSA-N 455.974 3.238 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCc1cc2c(cc1Br)OCCO2 9012011 QIMXLOFBCSEGBL-UHFFFAOYSA-N 490.759 3.286 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC[C@@H]2COc3ccccc3O2)cc1 9257996 BZPKVPKOUVUIGE-OAQYLSRUSA-N 482.558 3.237 0 40 JGAB COc1ccc2nc(NC(=O)CSc3nnc(CNC(=O)c4cccc(C)c4)n3C)sc2c1 9302380 GTFGHVFFDSPUMJ-UHFFFAOYSA-N 482.591 3.403 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)Nc1ccc2c(c1)OCO2 9322669 ZNQBQDQLCKQWTR-INIZCTEOSA-N 457.527 3.488 0 40 JGAB Cc1ccc(C)c([C@H](C)CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1 9377915 KZHITZBKFYILSB-GOSISDBHSA-N 456.612 3.293 0 40 JGAB COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 9494638 QWTZEAKPFHVSKV-UHFFFAOYSA-N 463.921 3.190 0 40 JGAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9599632 BDPKALSQSKEYER-UHFFFAOYSA-N 459.549 3.494 0 40 JGAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1 9666443 VOZRAVJFYDMVBW-UHFFFAOYSA-N 479.518 3.442 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)CC1 9812328 VSIHFOPZFSGHIB-ZDUSSCGKSA-N 475.398 3.322 0 40 JGAB CCn1c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)nnc1N1CCOCC1 9884791 NGTYIFDOZKJRCJ-HXUWFJFHSA-N 496.593 3.206 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)C2=O 10037818 FLPQYLHCOLLVEV-UHFFFAOYSA-N 480.550 3.151 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CCN(CC)C2 10100394 VXBNCLDZHWZQMZ-UHFFFAOYSA-N 491.635 3.338 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@H](c1ccc(F)cc1)c1cccs1 10223738 OSZJFMCGHBKQRU-ORAYPTAESA-N 481.596 3.245 0 40 JGAB COc1ccc(C=O)cc1Cn1c(=O)n(CC2CCC(C(=O)NC(C)C)CC2)c(=O)c2sccc21 10273851 CHBMSGSOCSLXTG-UHFFFAOYSA-N 497.617 3.425 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(CN2CCCCC2)n1Cc1ccccc1 10287894 UJCDMGSIGSRXJN-UHFFFAOYSA-N 497.646 3.249 0 40 JGAB O=C(CN(Cc1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 10504306 YIFBBESQOIBCAM-UHFFFAOYSA-N 465.575 3.353 0 40 JGAB O=C(CNc1ccccc1SC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 10941944 OFLCGTMYLPMUFI-UHFFFAOYSA-N 481.590 3.435 0 40 JGAB COCCOc1cc(N(CC(=O)N(C)C)S(=O)(=O)c2ccccc2)c(Cl)cc1Cl 12338593 HSKHXONXYSXOLO-UHFFFAOYSA-N 461.367 3.302 0 40 JGAB CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1 12520981 XIFDAGDGHIOXFS-HXUWFJFHSA-N 462.524 3.321 0 40 JGAB O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3)ccc2N1 12548701 XTTIXFDAAFHMHV-UHFFFAOYSA-N 468.466 3.160 0 40 JGAB COc1c2c(cc3c1[C@H](CC(=O)C[C@H]1c4c(cc5c(c4OC)OCO5)CCN1C)N(C)CC3)OCO2 12660550 BQUMOXZORNFUAG-OALUTQOASA-N 496.560 3.269 0 40 JGAB biogenic CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)nnc1N1CCOCC1 12797822 UORFWOHVEHVCLV-LJQANCHMSA-N 497.621 3.368 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)O 12889563 JPWNMAPTZSNOOF-KZOWKGRMSA-N 489.638 3.181 0 40 JGAB biogenic O=C(CCCN1C(=O)c2ccccc2C1=O)NCCNc1ncc(C(F)(F)F)cc1Cl 12898691 XCVIQKAABKAGME-UHFFFAOYSA-N 454.836 3.358 0 40 JGAB Cc1ccc(NC(=O)[C@H](NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)cc1 12912507 XNESTLMDJIGNNF-RUZDIDTESA-N 479.602 3.486 0 40 JGAB CCCCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCC 13109532 PIJZUVPLUXNZML-UHFFFAOYSA-N 451.995 3.298 0 40 JGAB Cn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1[C@H]1COc2ccccc2O1 13149657 KOLLCFOOPYOLQT-GOSISDBHSA-N 465.535 3.184 0 40 JGAB COc1ccc2cc(CN(CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498752 RFGKMFVVPOJAAC-QFIPXVFZSA-N 454.575 3.220 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500445 XTPLUUSWOCTVHW-QHCPKHFHSA-N 478.553 3.379 0 40 JGAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc3c(c2)OCO3)cc1 14135435 KYGGQBVEGRWVSK-UHFFFAOYSA-N 466.559 3.274 0 40 JGAB COc1ccc(-c2n[nH]c(SCC(=O)NCC(=O)Nc3ccccc3Br)n2)cc1 14158319 HVKWGOSZXWSRLD-UHFFFAOYSA-N 476.356 3.090 0 40 JGAB CC(C)[C@@H](NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCCO2 14185107 UAGHBCMNXYETBP-HHHXNRCGSA-N 481.593 3.208 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@H](C)C(=O)N3CCCCCC3)nc2c1 14251642 WSJZCOWKQXDIKS-SJLPKXTDSA-N 473.595 3.245 0 40 JGAB O=C(N[C@H]1CCc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14374139 MXYPXLXJELOIOI-NRFANRHFSA-N 450.516 3.311 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)N1CCN(c2ccccc2)CC1 15229328 FJOVWKONOXZLIX-RCCKNPSSSA-N 475.526 3.178 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCCc3ccc(OC)c(OC)c3)cs2)c1 15881029 ZLKQARYQOIYXQS-UHFFFAOYSA-N 485.562 3.331 0 40 JGAB biogenic COc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)ccc1OCC(C)C 16741503 DZRRCQVDBNSULQ-MTJSOVHGSA-N 483.977 3.347 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCCC2 17247188 PHAMYCRMTAWDCM-GASCZTMLSA-N 491.635 3.037 0 40 JGAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 19856148 VKDLWNJXFUVVJF-UHFFFAOYSA-N 464.584 3.139 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935523 FGZYCZTUHAAPGY-OAHLLOKOSA-N 452.960 3.389 0 40 JGAB Nc1nc(N2CCCCC2)nc2c1[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 19974118 ISABGRIEAGVBHY-ZDUSSCGKSA-N 450.421 3.012 0 40 JGAB CCOC(=O)C1=C(COC(=O)C(O)(c2ccccc2)c2ccccc2)NC(=O)N[C@H]1c1ccccc1 22025151 NWOFLIGQXPTMNE-DEOSSOPVSA-N 486.524 3.337 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](c1cccs1)N1CCC(C)CC1 22810659 LMEHFQWKCDMTKC-PZJWPPBQSA-N 450.674 3.484 0 40 JGAB Cc1ccccc1[C@@H](c1c(N)n(CC(C)C)c(=O)n(C)c1=O)N1CCN(c2ccccc2F)CC1 23873246 ORPBYMJPADXZNO-DEOSSOPVSA-N 479.600 3.144 0 40 JGAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1csc(-c2ccc(OC)cc2)n1 25591503 MCRJFKAIYNIXJS-UHFFFAOYSA-N 452.536 3.409 0 40 JGAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 26769775 SSTYJKCRVNNDBW-UHFFFAOYSA-N 477.970 3.269 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc4cc(C)ccc4n3)c(=O)n2[C@@H]1c1ccccc1 28627782 HSWKKIPDBIOXEE-XOYGFPHKSA-N 455.539 3.265 0 40 JGAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc3c(c2)OCO3)CC1 33170194 KXFDKAAAZVECCP-UHFFFAOYSA-N 479.562 3.271 0 40 JGAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 33937291 SGAIOHAAJQPJOY-IRLDBZIGSA-N 468.602 3.036 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1 34859093 NLUUGBXSGPNBAX-KDVDDHKTSA-N 479.558 3.066 0 40 JGAB CC(C)NC(=O)C(=O)N1CCN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1 36386811 HTVPFWHGRMSVOA-UHFFFAOYSA-N 475.014 3.099 0 40 JGAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC3CCCCC3)cc2C1=O 39621558 BRYLTFLUEHGZDF-MRXNPFEDSA-N 477.517 3.499 0 40 JGAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1ccccc1 57536294 AUVKJZKWOAHLDZ-HYBUGGRVSA-N 463.534 3.466 0 40 JGAB COc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c(OC)c1 67300485 DFOWCJIOBAQEND-UHFFFAOYSA-N 457.914 3.063 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)N1CCN(c2ccccc2)CC1 67318579 POQWTKPUPOPYCK-UHFFFAOYSA-N 492.539 3.462 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1 95545585 KYIWUANOGAVPOM-UHFFFAOYSA-N 484.516 3.395 0 40 JGAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 96336060 LWOMPJVTDKJFLE-OFNKIYASSA-N 481.457 3.234 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NCC(C)C 223417324 QXOUHGNTCMTHFZ-UHFFFAOYSA-N 487.622 3.437 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223890863 QZKXOLNRNWGZEQ-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc(C)c1Cl 224229368 VDPBHOPNABKOPI-INIZCTEOSA-N 454.976 3.170 0 40 JGAB O=C1C[C@H](C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)CN1c1n[nH]c2ccccc12 257198615 DIRYPNHUZPHVLT-QOTLAICPSA-N 459.594 3.337 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(C)C[C@H](Cc4cncc5ccccc45)C3)ccc21 257274750 NMLWYNOGSGHKNQ-IBGZPJMESA-N 473.577 3.207 0 40 JGAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21 260790486 BOPWSCGRINUIAI-MRXNPFEDSA-N 464.956 3.414 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccccc32)cc1 260841793 CTJRWECHFFOGNQ-RUZDIDTESA-N 496.585 3.464 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1 260892851 DYOFMQOUDAYNSW-FQEVSTJZSA-N 470.522 3.286 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 261007296 STZAJNHWLBCDAO-LJQANCHMSA-N 459.612 3.093 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 408617824 DJBSOSRZAOMOQN-MRXNPFEDSA-N 450.988 3.497 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccc(C)cc1 408619125 MGKJRVRBZQFBCD-UHFFFAOYSA-N 494.573 3.028 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1 408645374 LGRKODHBDTUJEW-INIZCTEOSA-N 488.924 3.450 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 408652147 FLBSTVWODHSYHF-FXAWDEMLSA-N 452.507 3.025 0 40 JGAB CCOCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409385651 BUGYOORUNRTDNF-UHFFFAOYSA-N 469.401 3.183 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(c3ccc(Cl)cc3)CC1)C=C2 524735446 CTPGYQAOKLVKQU-UHFFFAOYSA-N 469.969 3.452 0 40 JGAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2137669 YQMNGSBOQZDYSX-SFHVURJKSA-N 470.865 3.133 0 40 JGAB biogenic COc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 2660258 GWLQBBBAGDGDRO-UHFFFAOYSA-N 492.459 3.305 0 40 JGAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12 2967306 FXYQQWNHOLFMMU-HXUWFJFHSA-N 494.573 3.047 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)ccc1OC(F)F 3557254 IDDRVIIHZCZVOJ-NTEUORMPSA-N 452.479 3.055 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 8298817 LXNOZHSQLBCADU-WWNPGLIZSA-N 465.598 3.156 0 40 JGAB biogenic,in-vitro O=C1C=C(NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 8771787 ZNZFBWWTCINZSN-UHFFFAOYSA-N 480.373 3.193 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 8828566 JXSCQQFCXBYERQ-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccco1 8987087 SRHGXRDIGCSJCQ-QFIPXVFZSA-N 481.574 3.434 0 40 JGAB CCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)ccc1OC 9252653 YYAFMXHVVNKYNZ-PKTZIBPZSA-N 494.548 3.036 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1 9282933 ZVEALQZRWUCXPM-UHFFFAOYSA-N 465.575 3.483 0 40 JGAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(F)cc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1 9411157 GUMBQBYWLUIBJV-HOTGVXAUSA-N 454.932 3.483 0 40 JGAB CC(C)N(Cc1ccccc1)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 9440351 UAIVIUMMWBPRGX-HXUWFJFHSA-N 483.030 3.011 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C2=O 9465693 ONTDCZJZTDRMMR-UHFFFAOYSA-N 476.577 3.488 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(-n2cccn2)cc1 9469736 KBQZEUHZBHLOTB-UHFFFAOYSA-N 495.605 3.136 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1(N2CCCCC2)CCCCC1 9493637 GBOOQYPKUJDLAQ-FMIVXFBMSA-N 475.655 3.026 0 40 JGAB COc1ccc(CNc2nnc(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)s2)cc1 9516806 QKJVZZYPKWCHEF-UHFFFAOYSA-N 472.552 3.336 0 40 JGAB COc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1 9569038 ZAAOBVVZHDKVLK-UHFFFAOYSA-N 455.927 3.417 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCCc2ccc(Cl)cc2)C(C)C)c1 9662615 NSHFOUQONVBOEJ-QFIPXVFZSA-N 494.057 3.484 0 40 JGAB O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9702813 CYZBGWCLBKYGGO-UHFFFAOYSA-N 459.502 3.409 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1OC 9742260 XPXYZEFCPCDYQZ-FQEVSTJZSA-N 485.580 3.398 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9783214 ONGGVAVLSFXQLM-SANMLTNESA-N 493.629 3.363 0 40 JGAB COc1ccc(C(=O)N(C)CCOc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1 9832060 AHPJGUKKTNKKDB-UHFFFAOYSA-N 452.960 3.284 0 40 JGAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@H]3CCCO3)[C@H](c3ccco3)C2)cc1 9863276 DBORYMMAJXOEET-MJGOQNOKSA-N 452.540 3.224 0 40 JGAB Cc1nc(Cc2nnc(SCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cs1 9954710 JNSRTZXGWPEXGP-UHFFFAOYSA-N 464.594 3.185 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 9969274 UWHSQDZVZGONBA-JOCHJYFZSA-N 488.562 3.047 0 40 JGAB COc1ccc(-c2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2OC(F)F)cc1 10321386 FOQXKAWZUSYXJM-UHFFFAOYSA-N 455.421 3.046 0 40 JGAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCc4ccccc4)c3N)n2)cc1OC 12415443 NPYHHZMBVRDYIJ-UHFFFAOYSA-N 480.550 3.238 0 40 JGAB CN(Cc1ccccc1N1CCCCC1)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 12517458 BZZFGZYTOYQDCZ-VWLOTQADSA-N 450.539 3.262 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCCCn2cnc3ccccc32)c1 12552841 JCZDBRHFKFKHDY-UHFFFAOYSA-N 469.611 3.097 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-c3nc(C)no3)cc2)c1 12606988 MWNCYGSWPFLWHH-UHFFFAOYSA-N 499.593 3.164 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 12633500 UFORLPIZCPLZJJ-FQEVSTJZSA-N 499.658 3.458 0 40 JGAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)c1C 12637954 XSJGWTAXJBKMNT-UHFFFAOYSA-N 485.562 3.160 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703635 ZRLHOQWEBMNUHN-SFHVURJKSA-N 471.514 3.003 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(Cc4csc(C)n4)oc3=S)CC2)c1 13074117 HATDOSMWWLXHIG-UHFFFAOYSA-N 479.653 3.142 0 40 JGAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 14200784 COPPVDVEDHQJMK-FQEVSTJZSA-N 455.268 3.229 0 40 JGAB Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccncc2)N3)cc1 15304810 SFNDDUXUZMJONF-UHFFFAOYSA-N 469.345 3.421 0 40 JGAB O=C(Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1)c1ccc2c(c1)OCO2 15771982 MNGSSOWTGMVYON-UHFFFAOYSA-N 490.497 3.366 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 20007166 FXPPCVHQVYNCBE-IBGZPJMESA-N 468.531 3.261 0 40 JGAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1 22369045 XSEYTENOQBPOEQ-KRWDZBQOSA-N 490.578 3.302 0 40 JGAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CCN1CCN(C)CC1 22784879 ACJCOZDCUNRFKT-UHFFFAOYSA-N 461.584 3.185 0 40 JGAB CCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 23200233 ZVFDTPQBITVNIM-IBGZPJMESA-N 450.358 3.326 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30942636 KCAQXKIYHCVWPU-LJQANCHMSA-N 479.986 3.424 0 40 JGAB CCNC(=O)CNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 32748028 UPURFGTVDSNNLR-UHFFFAOYSA-N 463.865 3.026 0 40 JGAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)N(c1nccs1)C1CCCCC1 32879887 MGTOBGHDRDDUIU-GJZGRUSLSA-N 483.587 3.247 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)CC1 33325577 QBVIHNHAYVFURK-OAQYLSRUSA-N 494.617 3.189 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)COc3cccc(Br)c3)CC2)c1C 36385003 LGYUVKQRKCIMGJ-UHFFFAOYSA-N 460.372 3.228 0 40 JGAB COc1cc(C(=O)NC[C@@H](O)CN2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl 40150333 WWJFJCIVGCALEA-GOSISDBHSA-N 494.931 3.315 0 40 JGAB O=C(COc1cccc2cccnc12)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O 40387756 ZWUCAAHYKQVOHW-UHFFFAOYSA-N 462.469 3.409 0 40 JGAB Cc1cc(S(=O)(=O)NC[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(C)c2)ccc1Cl 54363259 DBQUJXQVZBICTL-CYBMUJFWSA-N 451.397 3.256 0 40 JGAB O=C(c1ccco1)N1CCC(C(=O)N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)CC1 72280436 JHPNOSCYKAWLJT-UHFFFAOYSA-N 469.973 3.167 0 40 JGAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2cc(Br)ccc21 96115941 QGBVLYOFXKMKFH-SFHVURJKSA-N 469.339 3.051 0 40 JGAB biogenic COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc(OC)c1OC 96118266 BPERVBKUSRVNOK-GOSISDBHSA-N 451.570 3.457 0 40 JGAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3cccc4c3ccn4C)C2=O)cc1OC 96221180 CVDWLBQKUSRGCP-SFHVURJKSA-N 450.495 3.035 0 40 JGAB biogenic COC(=O)[C@]1(Cl)[C@]2(Cl)C(Cl)=C[C@]3(Cl)[C@](Cl)(C(=O)OC)[C@@]2(Cl)[C@@]31Cl 104129624 RWDIOXYXGZXWLW-IFGRULIISA-N 463.355 3.362 0 40 JGAB CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 138929045 XBTNEMZMKSNUIX-MRXNPFEDSA-N 471.941 3.313 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222472812 IAKFMQNQWVDRDZ-LJQANCHMSA-N 473.639 3.222 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)cc1OC 222571773 MBCLRJAMQXHSKV-CQSZACIVSA-N 461.565 3.353 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222639814 ZHYBCWRDQZWMOJ-KRWDZBQOSA-N 480.030 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccc(C)c(C)c1 223234745 JANIAMOUDLVTDG-LJQANCHMSA-N 460.596 3.143 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223882121 VZLUJHKXNOJPEP-YWZLYKJASA-N 487.043 3.474 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1 223940471 JTJDBMCITFEBTR-UHFFFAOYSA-N 456.568 3.052 0 40 JGAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 224360732 ZYHPPOWMTFPYNH-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCN(C)CC1 224761461 USMOXNNBGHKWMZ-IBGZPJMESA-N 471.623 3.216 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 225406836 CUCWXJKCUFXXJM-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@H]3C(=O)n2nnc3ccccc32)cc1 248122671 SMELYNXPSTVKQP-WSOYEBOPSA-N 475.508 3.470 0 40 JGAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(-n3nc(C)cc3C)c1)C2 257202004 AKBHGLBNYRECSO-RGSZASNESA-N 457.578 3.171 0 40 JGAB COc1ccc(C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1OCc1ccccn1 257319892 VUMRVOVVCQANSE-HHHXNRCGSA-N 473.529 3.317 0 40 JGAB CCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 260749207 UGMQXNYONRWLAF-XMMPIXPASA-N 466.559 3.401 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 260850853 SCNTZNQEDIMOCL-CYBMUJFWSA-N 461.367 3.352 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nc(-c4ccccc4Cl)no3)C2)cc1 260890447 DEJXTXGTGQIXGO-INIZCTEOSA-N 474.970 3.416 0 40 JGAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1 408598071 ZJJGXKDKERCMAP-UHFFFAOYSA-N 473.639 3.274 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)c(Cl)c2)cc1 408635867 IQVUHDNGPWYCGV-QGZVFWFLSA-N 468.959 3.214 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@H]2C1 408643724 RJFNXVYNBRGUKS-VJBMBRPKSA-N 458.514 3.486 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C(=O)N4CCOCC4)c3)C(=O)[C@@H]2C1 408675184 AJEUYBFQZLWGBH-IFMALSPDSA-N 473.529 3.257 0 40 JGAB O=C(C[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1)Nc1ccc(I)cc1 408739341 ZMUXAXGXEOZTGU-MRXNPFEDSA-N 480.258 3.142 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c(OC)c1 409205896 QNGGKUIAQUDUKQ-DJKKODMXSA-N 456.476 3.150 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCCC3)cc2)C[C@@](O)(COc2ccccc2)C1 585272705 OBMBAQAUJSBMRW-NDEPHWFRSA-N 481.637 3.026 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1cccn1 585274065 VIKKPSBCKPUKPH-VWLOTQADSA-N 487.984 3.266 0 40 JGAB CC(C)CN1CCOCCOc2ccc(C(=O)N[C@H](C)C(=O)O)cc2Cc2cccc(c2)C1 643579636 FRONMMOXIPMUMO-LJQANCHMSA-N 454.567 3.347 0 40 JGAB COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)c1 980570 XCJPXACMYIHXGG-QCHPHUCNSA-N 478.570 3.204 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2N)cc(OC)c1OC 2438494 GTNGWSCIOCLYBX-UHFFFAOYSA-N 457.556 3.341 0 40 JGAB O=C(CSc1nnc(-c2ccccc2Br)o1)N1CCN(C(=O)c2ccco2)CC1 3412554 HDPQHUOGRHMVEK-UHFFFAOYSA-N 477.340 3.169 0 40 JGAB CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21 4142197 PBBTWEIFDDKLDI-UHFFFAOYSA-N 470.614 3.041 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccccc1 8424823 DKXMSTALKWZLEO-YWFITGJYSA-N 454.935 3.157 0 40 JGAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ncccc1O 9064640 FTMKMALOAYCUQO-UHFFFAOYSA-N 461.135 3.448 0 40 JGAB CCn1c(CN2c3cccc4cccc(c34)S2(=O)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9128050 MMUCAIYPYQJWQY-UHFFFAOYSA-N 470.576 3.169 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C1 9191003 IKFHAHSBVMFWKT-QGZVFWFLSA-N 459.568 3.191 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9192801 KLUVEEZVNPJMCV-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB COCc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9318432 ICCYSCYDLPQZCT-UHFFFAOYSA-N 480.970 3.491 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc(OC)c1OC 9403941 IPNMYGFEPIJCOJ-UHFFFAOYSA-N 498.454 3.363 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)ccc1OC 9443203 FSNLQBBVHXQBOP-DLBZAZTESA-N 474.579 3.249 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1 9493405 FPEXMHPZAYBKIO-UHFFFAOYSA-N 494.529 3.004 0 40 JGAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc2C1=O 9507035 TUBMCERINCOAIH-UHFFFAOYSA-N 495.582 3.004 0 40 JGAB COc1ccccc1CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(F)c(Cl)c1 9507885 UNLAAKVKNLRGHO-QGZVFWFLSA-N 460.980 3.204 0 40 JGAB O=C(CCOc1cccc(Br)c1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9587469 SSAQSXIXXUVUIF-UHFFFAOYSA-N 487.347 3.017 0 40 JGAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9670320 FGNYBJWBINGTPR-UHFFFAOYSA-N 451.548 3.285 0 40 JGAB CCc1cccc(C)c1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=O)[C@@H]21 9675075 HMPPVNWBTLSFMB-WOJBJXKFSA-N 455.902 3.151 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2ccccc2)CC1 9703935 JBAZFOXNXYQENP-NTCAYCPXSA-N 481.618 3.249 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2ccc(Cl)cc2Cl)n(C)c1=O 9707554 IKNSZPUWBUMWMZ-UHFFFAOYSA-N 487.322 3.304 0 40 JGAB O=C(NCCc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739496 KWBJFGDDCMQKNJ-UHFFFAOYSA-N 487.578 3.326 0 40 JGAB Cc1ccccc1-n1c(SCc2cc(=O)n3c(C)csc3n2)nnc1N1CCOCC1 9783693 YTLWJMACTJTVFP-UHFFFAOYSA-N 454.581 3.082 0 40 JGAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9873408 KHHKDSSWXCEIJN-GFCCVEGCSA-N 465.373 3.300 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnc2ccccn12 9951165 ICHZVLVCNOAPAU-UHFFFAOYSA-N 475.596 3.033 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1 11758182 HBPXEVSYIYSLMT-UHFFFAOYSA-N 493.564 3.489 0 40 JGAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 12556747 GFWAJDXNZWNEOI-UHFFFAOYSA-N 477.546 3.385 0 40 JGAB O=C(/N=c1\sccn1Cc1ccc(Cl)cc1Cl)C1CCN(c2ccc3nnnn3n2)CC1 12739335 VUAOUFFSKYTMIF-ATJXCDBQSA-N 489.392 3.081 0 40 JGAB Cc1ccc(C(=O)N[C@H]2CCSc3c(F)cccc32)cc1S(=O)(=O)N1CCOCC1 12857066 STCDRERWVHTRDO-SFHVURJKSA-N 450.557 3.122 0 40 JGAB CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCOC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874545 HYYYVYGPHMSIBG-WINIVTDRSA-N 477.561 3.253 0 40 JGAB biogenic O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12909663 MTOSXVGTIOKQNA-JOCHJYFZSA-N 490.585 3.110 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1 12924110 SJZUNJZDORYCHN-UHFFFAOYSA-N 450.461 3.036 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(Cl)c3c(c2)OCO3)c1 12930578 BYENTQGCJGHYOI-UHFFFAOYSA-N 466.943 3.276 0 40 JGAB O=S(=O)(c1ccccc1F)N1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 12971834 ZSCZYNQIGYUMHE-UHFFFAOYSA-N 481.347 3.145 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1C 12980688 HZRNWAQOMUSOJT-UHFFFAOYSA-N 460.372 3.228 0 40 JGAB COc1cc2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC 13033542 NFDDUGFXWSOVIH-HXUWFJFHSA-N 482.585 3.046 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508591 CGWPRIBZLCNKSA-JOCHJYFZSA-N 467.526 3.169 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508679 AXJOWGHPMISMLG-QHCPKHFHSA-N 481.553 3.477 0 40 JGAB O=C(CSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCCC1 14230186 CRWGPRDAZONLJZ-UHFFFAOYSA-N 465.619 3.294 0 40 JGAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 14906509 PBFNPPWLTDAZHB-UHFFFAOYSA-N 464.956 3.356 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)COc2ccc(Cl)cc2)CC3)ccc1F 15780593 SLULWYZQAWGEPG-UHFFFAOYSA-N 482.961 3.206 0 40 JGAB COc1cccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccccc4)c3n2)c1OC 17011765 LMCUWRIQAIGQDP-UHFFFAOYSA-N 471.477 3.285 0 40 JGAB COc1ccc(OC)c(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c1 17957329 SBCAGSNQLVELIW-UHFFFAOYSA-N 454.552 3.155 0 40 JGAB CCN(c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1)S(C)(=O)=O 20030548 CTCGCNRMWXPROY-CQSZACIVSA-N 455.374 3.491 0 40 JGAB CSc1ncc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)n1-c1ccccc1 21433240 XSGGVRIDVRSEBJ-UHFFFAOYSA-N 485.587 3.346 0 40 JGAB C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22852797 MLIUCZJMQKAQOK-PXDATVDWSA-N 476.646 3.428 0 40 JGAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)N[C@H](C)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 23099100 UEVLKEJKOFPIOX-GFCCVEGCSA-N 499.515 3.350 0 40 JGAB CCOc1ccc(-c2noc(Cn3c(=O)n(CC(C)C)c(=O)c4ccccc43)n2)cc1OC 23126758 RNJDLHVVGGFIPD-UHFFFAOYSA-N 450.495 3.325 0 40 JGAB CC(C)[C@H](CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)N1CCOCC1 24774565 QWXCULLVHCGVMT-AWEZNQCLSA-N 460.221 3.391 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Cl)cc34)CC2)cc1 32103145 YKINHNDEWNNWEQ-OAQYLSRUSA-N 477.970 3.352 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1 32960696 BPDFLLVBIKEUBS-REWPJTCUSA-N 494.683 3.100 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)nc(C)n1 33771403 LLLQHXCFNUJSLS-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 34697595 PNNVVBHWTLDTAA-GBPOLFSSSA-N 455.436 3.445 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 34859846 FFBPMTPQAWKHBS-KRWDZBQOSA-N 474.583 3.201 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2cc(C(=O)O)ccc2OC)cc1 34864523 WALKFJMRYFZREB-UHFFFAOYSA-N 484.530 3.175 0 40 JGAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 35269358 DDNODGIMSCIDNW-AWEZNQCLSA-N 491.980 3.057 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C)cc1 44802632 KSURXONCXBFUSM-UHFFFAOYSA-N 467.547 3.327 0 40 JGAB COc1ccc([C@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1OC 67321147 ZXMFLUWUKKFBIZ-HNNXBMFYSA-N 485.968 3.302 0 40 JGAB COc1ccc(C(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1OC 70666605 QFAVBJBKKSHXFI-UHFFFAOYSA-N 495.528 3.494 0 40 JGAB biogenic O=C(C[C@@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O)Nc1ccc(F)cc1 71281962 NCTYLFNYQFYIDT-AWEZNQCLSA-N 454.424 3.091 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2N)cc1Cl 71771582 FWTXYTJSHMKCQI-UHFFFAOYSA-N 477.949 3.019 0 40 JGAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4ccnc(Cl)c4)cc3)[C@H]2CO)cc1 72321350 SVGFSXHIIPRBMV-ZJSXRUAMSA-N 481.936 3.457 0 40 JGAB biogenic,in-vitro CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 84726808 DAORLMGXFJBFML-WMZHIEFXSA-N 474.623 3.149 0 40 JGAB COC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 118935458 FXARZJHBQCBXCK-MBBHVUGTSA-N 450.572 3.407 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCc1cccc(OC(C)C)c1 222554227 NLNJRPAKLWNVKC-UHFFFAOYSA-N 462.612 3.414 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222655715 HIGQOPORICWCPP-INIZCTEOSA-N 481.565 3.063 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223437745 ANHFQAUWAMCYMV-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223586972 IXJUQDITGSWAMC-FQEVSTJZSA-N 481.618 3.322 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223860691 DLVMJMLLLFIOSZ-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1I 223981835 FEHDTVLGHZGEAE-UHFFFAOYSA-N 451.713 3.474 0 40 JGAB Cc1cccc(OCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1 224002849 ZDJQWJIHDFGASL-UHFFFAOYSA-N 493.629 3.310 0 40 JGAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 224981689 OCBGMEOOBINUDW-UHFFFAOYSA-N 465.597 3.180 0 40 JGAB COC(=O)c1c(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)sc2c1CCCC2 225354915 GBRMELOUBIUDGV-UHFFFAOYSA-N 471.000 3.467 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225580900 RDMQCKMQBXOSQQ-IBGZPJMESA-N 477.602 3.150 0 40 JGAB Cc1n[nH]c(SCCNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)n1 226021515 OAYOIOWCLRDFSQ-UHFFFAOYSA-N 498.005 3.005 0 40 JGAB COc1ccc2c(c1)sc(=NC(=O)c1ccc(S(=O)(=O)N(C)Cc3ccco3)cc1)n2C 240178586 ZBKKIRQUACEPLS-UHFFFAOYSA-N 471.560 3.403 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]([C@H](C)O)N[C@@]12C(=O)Nc1c(Cl)cc(C)cc12 247949626 XSJZZPQIFFRAED-IUTBJRLFSA-N 464.349 3.455 0 40 JGAB CC(=O)N1CC[C@@H]2[C@H](CCCCN2Cc2cc(OCc3ccccc3)ccc2OCC(N)=O)C1 257293059 QNYKIFFLVUNDKN-RCZVLFRGSA-N 465.594 3.353 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1NC(=O)c1ccc(Cl)cc1 408561203 RGJSFEOYKFCVJG-UHFFFAOYSA-N 451.976 3.317 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(C(F)(F)F)cc1 408606205 ODDSRLMXWYYECK-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 408660607 UTDXWMGQADESRT-OAHLLOKOSA-N 459.296 3.187 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@H]2C1 408682965 LZTDFMJLKGLPCE-IRLDBZIGSA-N 473.529 3.257 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl 409148951 UXNPBHGGYXUPTR-UHFFFAOYSA-N 451.976 3.439 0 40 JGAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)O)c(I)c3)C2=O)c1 409229210 LGTAHLCGMARHLQ-CXUHLZMHSA-N 492.269 3.156 0 40 JGAB Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(C)cc(C)c4C)C3)CC2)cc1 585285086 CFTHKIXIXFKKBI-XCZPVHLTSA-N 468.638 3.128 0 40 JGAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CN2CCC(Cc3ccccc3)CC2)[C@@H](O)C1 585286161 WKFKVHSWXGDPHC-AHWVRZQESA-N 457.014 3.162 0 40 JGAB Cc1cc(C)cc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167440 ODCHSDFVQVZBKR-XMMPIXPASA-N 475.589 3.005 0 40 JGAB O=C(Cc1ccc2c(c1)OCO2)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 1615103650 AYQPRLLCFBMETH-UHFFFAOYSA-N 494.588 3.264 0 40 JGAB Cc1cccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)c1 1615121129 MMPOSRCUGABHBW-LOSJGSFVSA-N 454.611 3.416 0 40 JGAB COc1cc2cc(CN(Cc3ccco3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 895150 WGBBOXAKRJUOGJ-QGZVFWFLSA-N 457.552 3.194 0 40 JGAB COc1cc(C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 1101168 SNSSZKDVRHYSOA-UHFFFAOYSA-N 489.315 3.402 0 40 JGAB Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2cc1C 1223269 GFYYWSNSKOTGCA-UHFFFAOYSA-N 463.563 3.477 0 40 JGAB COc1ccccc1-c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 1512825 WVORXUOKJQMLQS-UHFFFAOYSA-N 459.549 3.092 0 40 JGAB COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1OC 2640262 CTCWIWMXIBAMID-UHFFFAOYSA-N 461.367 3.386 0 40 JGAB COc1cc([C@@H]2NC(=O)N(C)[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC 3202051 HOYVBGVMYNTZLL-ZRGWGRIASA-N 474.457 3.220 0 40 JGAB COC(Cn1c(SCc2ccccc2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC 3223061 ZIFTYWUBKGRDPH-UHFFFAOYSA-N 462.597 3.107 0 40 JGAB Cc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(S(=O)(=O)N2CCCCC2)c1 3233248 MMUNZAAIJMJPJU-UHFFFAOYSA-N 499.614 3.470 0 40 JGAB CCCCn1c(SCC(=O)Nc2cccnc2Cl)nc2cc(S(N)(=O)=O)ccc21 3480341 KEAAZLYOEXOVKS-UHFFFAOYSA-N 453.977 3.263 0 40 JGAB Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)ccc1Br 3562216 ZKTGXSGSSRKGLA-UHFFFAOYSA-N 453.358 3.339 0 40 JGAB O=C(CN1CCC(Nc2nc(C(F)(F)F)cc(=O)[nH]2)CC1)Nc1cccc(C(F)(F)F)c1 4397193 UXMNVBPIHFJHEJ-UHFFFAOYSA-N 463.382 3.323 0 40 JGAB COc1cc(/C=C(/NC(=O)c2ccccc2)c2nc3c(O)nc(S)nc3[nH]2)cc(OC)c1OC 8652849 MLZCQCBZBHPDFW-NTEUORMPSA-N 479.518 3.301 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1OC 9064524 RUUHYIHWBNODNI-UHFFFAOYSA-N 454.537 3.305 0 40 JGAB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCCCC[C@@H]43)C2=O)cc1OC 9129073 NHYVUMMNMSVCFJ-YIXXDRMTSA-N 477.561 3.316 0 40 JGAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)c1 9263951 QCRGTLQWBRPKFV-UHFFFAOYSA-N 453.612 3.231 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c1 9403834 WIGFXYZWZNKZKK-UHFFFAOYSA-N 479.540 3.403 0 40 JGAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F)F)c1 9410200 HFAIVGXTHBOJFE-UHFFFAOYSA-N 483.512 3.251 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)O[C@H](C)C2 9460300 HJLBFLDTRPROIE-JBEBIEQOSA-N 469.563 3.029 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c(C)c1 9506752 DTXCXRGIUSVSGK-LJAQVGFWSA-N 498.583 3.357 0 40 JGAB CCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1nnc(-c2ccco2)o1 9683430 NGDXKEHKRYUOID-UHFFFAOYSA-N 487.582 3.355 0 40 JGAB O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 9741824 PSLMMVSDZMZBQO-HXUWFJFHSA-N 465.574 3.013 0 40 JGAB Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 9860653 VIVXTOMDADCMML-MOPGFXCFSA-N 464.012 3.301 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 9969280 FOKDTHXXXUAVND-JOCHJYFZSA-N 472.563 3.347 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2)cc1 9973985 WTQUNRQYDMZSPM-PKTZIBPZSA-N 475.497 3.455 0 40 JGAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCCN1CCCCCC1 10111258 ILIMKBHDUDYPRB-UHFFFAOYSA-N 487.622 3.035 0 40 JGAB Cc1ccc(C)c(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(Br)cc4)nnc23)c1 10965439 KYRNWPKGKBGUJB-UHFFFAOYSA-N 479.338 3.166 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1 12569204 POQSGBPWFPXWPJ-UHFFFAOYSA-N 479.577 3.211 0 40 JGAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OCO2 12631065 SLHOCDVAMMIDHJ-CYBMUJFWSA-N 474.516 3.462 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(C)s1 12852654 ALICETMGIHMDLD-UHFFFAOYSA-N 477.530 3.209 0 40 JGAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 12925670 CSKCJXXKFKJXPF-UHFFFAOYSA-N 472.563 3.128 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(SCc2nc(N)nc(Nc3ccccc3C)n2)nc1 13042259 GGZNESCFHYOPIR-UHFFFAOYSA-N 459.601 3.224 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccccc2)cc1OC 13602904 BHHHNONRJDUGNP-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccccc2)cc1 13619061 SGZWVCZVVSHYCX-WSOYEBOPSA-N 479.492 3.373 0 40 JGAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)N4CCN(Cc5ccccc5)CC4)nnc23)cc1OC 13639256 PTTWRWAMESBZFL-UHFFFAOYSA-N 486.576 3.383 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 14094396 FNRZAQZTVWUYKL-ROUUACIJSA-N 473.595 3.358 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@@H](NC(N)=O)c3ccccc3)cc2)C1 14347129 HESSKFYKBNVQSN-CBGDNZLLSA-N 458.584 3.091 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)ccc1Cl 14413622 LRGZPNCOHQYNJE-UHFFFAOYSA-N 475.748 3.294 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1F 15019831 UWZAGJVXDNKXTP-UHFFFAOYSA-N 481.550 3.273 0 40 JGAB CN(CC(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2)S(=O)(=O)c1ccc(F)cc1 15317904 MPSYFKMFCSIFHV-UHFFFAOYSA-N 474.583 3.100 0 40 JGAB CCOC(=O)c1oc2ccccc2c1CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 16663368 MVTSENFLZJLYBU-XMMPIXPASA-N 450.447 3.348 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)OCCO3)cc1 20381724 SVSDOXXJTMWZIZ-UHFFFAOYSA-N 470.547 3.428 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1C 21457889 XSAWMTHPVDUSMH-KPLVRAHFSA-N 464.628 3.331 0 40 JGAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccc(Cl)cc1 21817300 VOZASAGNSNNOKK-QFIPXVFZSA-N 483.977 3.132 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 22653396 HJYRLYHDPRDRID-UHFFFAOYSA-N 480.542 3.034 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccccc2OC)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698165 JBDQJDQTJVUUTD-XMMPIXPASA-N 481.549 3.376 0 40 JGAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(Cc2ccncc2)CC1 22928824 HABGHMXNJARBIA-QHCPKHFHSA-N 465.602 3.138 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3NS(C)(=O)=O)cc2)c1 24883138 FXHYAZWNXLBDPN-UHFFFAOYSA-N 469.519 3.337 0 40 JGAB CN(C)[C@@H](CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1cccs1 25385787 GMDZWZUWFYRDOD-UXHICEINSA-N 475.611 3.196 0 40 JGAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1 26109279 IUPLOCFJLGIGAI-UHFFFAOYSA-N 491.437 3.337 0 40 JGAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 26539745 DEGZGUHWHVUFSA-UHFFFAOYSA-N 465.579 3.379 0 40 JGAB CCn1ncc(Br)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 32609963 LMDVONODHFUXDF-UHFFFAOYSA-N 456.347 3.175 0 40 JGAB CC(=O)N[C@H](CC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1Cl 32922302 XBMNFMWTMXJNBF-HSZRJFAPSA-N 487.000 3.219 0 40 JGAB COc1ccc(N2CN(CCc3ccc(OC)c(OC)c3)Cn3c2nc(C)c(C)c3=O)cc1 36125680 HLBCKMGTWBZQNG-UHFFFAOYSA-N 450.539 3.497 0 40 JGAB COc1cc(C(=O)NC[C@H](O)CN2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl 40150332 WWJFJCIVGCALEA-SFHVURJKSA-N 494.931 3.315 0 40 JGAB Cn1ccnc1[C@@](O)(CCNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(F)(F)F 48340213 BIDYNRTYBMDMDL-QFIPXVFZSA-N 470.455 3.238 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccc(OC)cc3)c(=O)c21 64817217 UYUAUUJWALNZNI-UHFFFAOYSA-N 491.617 3.429 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2cc(C(F)(F)F)ccc12 84452732 YOISDUWSKKXXEG-UHFFFAOYSA-N 492.932 3.163 0 40 JGAB O=C(CNC(=O)c1ccc(Br)s1)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1 89769724 FSIYKJPJSFOSCO-LLVKDONJSA-N 458.328 3.161 0 40 JGAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 89836804 LWTJBFICUDOIHC-UHFFFAOYSA-N 494.569 3.184 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 95483143 PXZIMJLAIHKNKA-WQTXXOFMSA-N 462.502 3.333 0 40 JGAB O=C(CN1CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1)Nc1ccccc1 100144182 ZMAUXCKIAPQDBA-LJQANCHMSA-N 494.901 3.247 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(SC)c4)[C@H]3C2=O)cc1Cl 101168855 XZYRGENANYOOMO-ZWKOTPCHSA-N 459.915 3.002 0 40 JGAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1cc2c(cc1Br)OCCO2 102552751 PGXDGFBSZFHRJW-QQRKTFAASA-N 466.328 3.033 0 40 JGAB O=C1/C(=C\N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(Cl)ccc1Cl 102597139 RYYJRRFYQROFBS-YDRQLGOLSA-N 451.331 3.298 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223698254 UCBBRIJUEWMKTM-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224726246 XSHPPXCGKAPHNE-UHFFFAOYSA-N 494.057 3.343 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225727263 PCFSYYJIDQNRFD-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB CC1(C)CCC2(CCN(CC(=O)Nc3ccccc3OC(F)F)CC2)CN1S(C)(=O)=O 257226913 FMSKDRJBNIRWRH-UHFFFAOYSA-N 459.559 3.143 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@@H]21 257239353 HOYDTKQEXAYLRN-CDKSPMLISA-N 463.534 3.069 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)ccc21 257331604 XTOIPSYOKKVVFI-REWPJTCUSA-N 459.930 3.111 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 260902548 VPYFZWBCAAFRKY-LJQANCHMSA-N 477.602 3.150 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)c(C)c1 408562419 ZUGWCNMXZWAVQT-JOCHJYFZSA-N 455.624 3.361 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)CCc3ccccc3)C2)c1 408584990 XLJCLASRIITJNU-UYAOXDASSA-N 460.596 3.242 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408680404 RUDYEGIPCYWUBC-UHFFFAOYSA-N 484.958 3.329 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1OCC 408933735 KLHLDENECGASNB-ZAAFRKLLSA-N 498.988 3.469 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(F)c1C 409170376 UQOGZJZJBUYVKU-UHFFFAOYSA-N 471.558 3.344 0 40 JGAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O 409217253 UDTGGOBHGBNEML-VAENJDROSA-N 461.277 3.375 0 40 JGAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 409376336 AACPEZIUCMDAJR-INIZCTEOSA-N 475.427 3.298 0 40 JGAB Cc1cc(NC(=O)CN2CCN(C(=O)NCc3ccc(-c4ccc5c(c4)CCCO5)cc3)CC2)no1 522216570 JBYJGKCSUGTRCO-UHFFFAOYSA-N 489.576 3.441 0 40 JGAB O=C(NCC1(c2ccccc2)CC(O)(C(F)(F)F)C1)N[C@H]1CCN(C2CCCCC2)C1=O 1565107422 CXRAJBYTGHCVCV-XTWGIRIWSA-N 453.505 3.244 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C)cc1 2094199 LDMYBMBMHOJFJZ-HBFSDRIKSA-N 454.596 3.046 0 40 JGAB biogenic COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 3117620 SDRDOIGMDQNIQJ-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(Cl)s1 3424554 LTQQEODYUIRHGW-XGQHYKRYSA-N 463.364 3.359 0 40 JGAB CCCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6481399 HXQYXCJTXJFOBC-INIZCTEOSA-N 463.579 3.331 0 40 JGAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1 6546091 NTAQODSFIWFDRP-UHFFFAOYSA-N 492.507 3.325 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 8582534 NMELWUFUCGVPBD-FQEVSTJZSA-N 484.574 3.286 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1 8582766 NINOMTDZVCGNAK-UHFFFAOYSA-N 456.506 3.367 0 40 JGAB COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1OC 8851779 GRKJYOCFTCGEMG-UHFFFAOYSA-N 486.512 3.188 0 40 JGAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 9067665 BVDTWFCEDAFICO-VWLOTQADSA-N 470.520 3.251 0 40 JGAB C[C@@H]1CCc2sc(-c3nnc(SCc4nc5ccccc5c(=O)n4CC(N)=O)o3)cc2C1 9155912 FFQDXKQRFLRPQH-GFCCVEGCSA-N 467.576 3.410 0 40 JGAB O=C(C[C@H]1SC(CC(=O)N2CCOCC2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1 9254177 OYDGBRNXDZHMPG-LJQANCHMSA-N 453.520 3.097 0 40 JGAB CCCC[C@@H](OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)C(=O)Nc1cc(C)on1 9377010 CLPXQCUCQNOALO-GOSISDBHSA-N 451.545 3.368 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)CC1 9412611 VRVPCRSHFXCBJH-UHFFFAOYSA-N 461.971 3.272 0 40 JGAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)c1 9412647 YMPZATPMKZXIHI-UHFFFAOYSA-N 456.524 3.418 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCCc1ccc(F)cc1 9662882 QKDWWFWTSMHLDV-UHFFFAOYSA-N 489.551 3.021 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)cc1 9671943 TWMXTDABHBBTOL-UHFFFAOYSA-N 464.609 3.253 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9715525 AKUYVXXSPGUDRY-UHFFFAOYSA-N 496.585 3.476 0 40 JGAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1CCCO1 9725517 AOBKRZVTGPLBQR-LPHOPBHVSA-N 466.563 3.498 0 40 JGAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9846609 OJHPRNURDZBIPW-MRXNPFEDSA-N 497.668 3.034 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(SC(F)(F)F)cc2)CC1 10097066 JBMWXWYUYFJXAK-UHFFFAOYSA-N 463.503 3.440 0 40 JGAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCc1ccc2c(c1)OCO2 11118661 SMGVCGSHEYVGJB-UHFFFAOYSA-N 450.516 3.470 0 40 JGAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 11997519 TZSBFGYQCZUBHV-UHFFFAOYSA-N 468.862 3.226 0 40 JGAB Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444341 HNNROYUFIHJQPK-UHFFFAOYSA-N 496.462 3.045 0 40 JGAB CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCN(c3ccc(C(C)=O)cc3)CC2)C1=O 12513816 TWWHEEIMPGOTLW-XMMPIXPASA-N 454.958 3.479 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12601469 AZLZTMLNQZZWKR-SFHVURJKSA-N 483.556 3.149 0 40 JGAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(CCc2ccccn2)CC1 12641105 BKPWTQKTARIKDP-UHFFFAOYSA-N 489.233 3.156 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 12905458 DHGHMZUOQDACOA-UHFFFAOYSA-N 474.583 3.333 0 40 JGAB CC(C)CN1CCC(NC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)CC1 12915172 RFNIOIWJXIWYBI-QFIPXVFZSA-N 499.681 3.349 0 40 JGAB COC(=O)c1cc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc(C(=O)OC)c1 12921386 GNBXEFVQCVPRCA-UHFFFAOYSA-N 465.462 3.074 0 40 JGAB C[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 13058187 SYQBVXMFEFDLOL-IRXDYDNUSA-N 469.529 3.278 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC[C@@H]1COc2ccccc2O1 13117062 YXRDKHUINVKVKK-HXUWFJFHSA-N 473.558 3.437 0 40 JGAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(-n3ccnc3C)cc2)C1 13640552 CDXLHTYSFLYCMT-QGZVFWFLSA-N 492.552 3.429 0 40 JGAB CCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OCC 13752119 IMGCSXUIXSYPOD-NDENLUEZSA-N 453.520 3.180 0 40 JGAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)Cc1ccccc1N1CCCCC1 15103838 RHRKCGXWBWYYLC-IBGZPJMESA-N 458.628 3.386 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 15198287 UANIFIJWVRZBLL-QGZVFWFLSA-N 464.609 3.146 0 40 JGAB CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16046068 KYOQCUWVWMZSRI-INIZCTEOSA-N 486.015 3.208 0 40 JGAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1C 16350077 SFYIHFFCMKPEHB-UHFFFAOYSA-N 471.623 3.206 0 40 JGAB COc1ccc(CN(C)C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2C)cc1OC 17840397 HIZBUFVIRUNWLH-UHFFFAOYSA-N 497.621 3.180 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2)CC1 19868337 SNBZILKDBPNXQC-UHFFFAOYSA-N 462.015 3.231 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1OC 20005186 OUHQOOLNNOEVFN-XMSQKQJNSA-N 468.575 3.471 0 40 JGAB CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(N2CCCC2=O)ccc1C 20609177 OOWWPONBEOMMJZ-OAQYLSRUSA-N 469.563 3.056 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(-c2ccc(OC)c(OC)c2)no1 20945437 ZXLUGYYIQHSORG-GOSISDBHSA-N 483.521 3.434 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 21320698 IEIZYJNDCBIOJM-OFNKIYASSA-N 494.683 3.100 0 40 JGAB CCOc1cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc(Br)c1OC 21540722 HQDUOXFPYBBPMN-UHFFFAOYSA-N 454.317 3.437 0 40 JGAB CCc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 21884388 NHHVVAQWFUPLNA-UHFFFAOYSA-N 475.574 3.108 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 21884615 MWOCMEVHGUYWSX-UHFFFAOYSA-N 461.547 3.097 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)s1 22035408 NHLHEHJNSRLWAK-UHFFFAOYSA-N 467.547 3.106 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)CC1 22610364 NXTPXYPDVPPRNB-NSHDSACASA-N 450.326 3.378 0 40 JGAB Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C)cc2Cl)c(Cl)c1 25365685 MVXUDRBZFHBRKE-UHFFFAOYSA-N 451.397 3.257 0 40 JGAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1 29779602 QWMYXTDLJVGRMU-NRFANRHFSA-N 492.569 3.432 0 40 JGAB CC(=O)N[C@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1 31617531 TYPRDBBMICKCOR-JOCHJYFZSA-N 478.014 3.139 0 40 JGAB C[C@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc(NS(C)(=O)=O)cc1 32035276 KJBNAXRZVPOEMD-ZDUSSCGKSA-N 467.927 3.230 0 40 JGAB CCN(CCCNS(=O)(=O)c1cc(Br)ccc1OC)C(=O)OC(C)(C)C 32913437 HKEXSXHLFXPOAO-UHFFFAOYSA-N 451.383 3.383 0 40 JGAB Cn1c(COc2ccccc2Cl)nnc1SCc1cc(=O)c2cc(C(N)=O)ccc2[nH]1 33007480 PJQJVWYTKJKYQH-UHFFFAOYSA-N 455.927 3.280 0 40 JGAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)NC[C@H]2CCCO2)CCN(Cc2ccccc2)C3)cc1 35456426 BADLJPQMZGHGDD-HSZRJFAPSA-N 472.589 3.072 0 40 JGAB Cc1ccc(-c2cc3c4nn(CC(=O)NCc5ccccc5Cl)c(=O)n4ccn3n2)cc1C 38487229 GUWRRWSVDHCDOW-UHFFFAOYSA-N 460.925 3.397 0 40 JGAB Cc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1ccc(Cl)cc1Cl 38830189 ALJZEBDCPICGNR-UHFFFAOYSA-N 452.386 3.258 0 40 JGAB COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCN(C(=O)C4CC4)CC3)o2)c1 40488418 FXAXWMDMMFDACO-UHFFFAOYSA-N 467.547 3.242 0 40 JGAB CC(C)C[C@H](CNC(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O)N1CCOCC1 58325800 VGJOLQQEDVCLDI-NFBKMPQASA-N 453.583 3.013 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689579 UIELCGQKGMFHDH-VWLOTQADSA-N 494.592 3.006 0 40 JGAB CC(C)(C)NC(=O)[C@H]1N(CCC2=CCCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3 100431884 GYMWDJYBJPFFMC-ADSXRGQNSA-N 497.661 3.320 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c(C)c1 102254682 GYLLYXGZSVCOLG-KRWDZBQOSA-N 456.549 3.305 0 40 JGAB CC1(C)CC(CNC(=O)/C=C/C(=O)NCC2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O] 104044190 PNAZLQSBQBVOQH-MDZDMXLPSA-N 450.624 3.004 0 40 JGAB CCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(Cl)cc12 208183004 MZFPJHJZRXBPDA-GOEBONIOSA-N 454.910 3.195 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2c(OC)cccc2OC)CC1 222592337 GTWGZKVXXIZLHR-UHFFFAOYSA-N 482.986 3.083 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222914756 JHESRPACLKAHKR-LJQANCHMSA-N 494.057 3.400 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223050224 BOYGOTZHQGLOHP-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223119886 VCMOPIPFSKNJPR-GVAUOCQISA-N 487.600 3.104 0 40 JGAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223167029 YQNAZHNEGHTNAJ-DNQXCXABSA-N 492.601 3.433 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 223368745 AHUWYPGWOPNXFB-UHFFFAOYSA-N 480.564 3.377 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223575057 SRJPDTDLRSUJRF-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)s1)c1ccc(Cl)cc1 223591156 KZFYNZVZLYDAEJ-UHFFFAOYSA-N 493.010 3.471 0 40 JGAB O=C(NCCOc1ccccc1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223994791 KTGLNDMKXNQYMV-JOCHJYFZSA-N 472.950 3.492 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224174627 MCOUJZZSDOCSNT-QHCPKHFHSA-N 473.639 3.339 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224193608 QWAJSVOFSGOANP-SFHVURJKSA-N 495.592 3.229 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224766177 HMLQVRBOYYURCN-BHIFYINESA-N 471.573 3.046 0 40 JGAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224982984 JMYDJWHLHDJBNB-GOSISDBHSA-N 450.557 3.054 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225415239 ALTPAAKVLXPFPD-QHCPKHFHSA-N 479.577 3.405 0 40 JGAB CCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccc(I)cc2)c1=O 225969115 IASZNMPBHFZSJN-UHFFFAOYSA-N 454.264 3.243 0 40 JGAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCCN3CCOCC3)cc2)n1 257213719 CIURGUDCANTYRU-DEOSSOPVSA-N 461.566 3.264 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 408603997 GQLSPVULFCYYDD-UHFFFAOYSA-N 464.540 3.065 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)c(OC)c1 408666799 SOAKFODQHZFUEB-CYBMUJFWSA-N 466.412 3.257 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 409059700 NKXAFDRABRZALY-VNGKGULCSA-O 464.929 3.373 0 40 JGAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C 409139176 AXWUKPRIHSOUHY-ZDUSSCGKSA-N 498.634 3.076 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1 409142700 BKCHIRFMVHDQLH-XSFVSMFZSA-N 453.520 3.207 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)NCCN4c5ccccc5C[C@@H]4C)CC3)cc2NC1=O 589771537 DDTIVYRGLZXAHN-ROUUACIJSA-N 476.577 3.462 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccncc3C)CCOc3ccccc3C(=O)N[C@H]2C1 2037978242 KOORJRJEGXNYKL-RDGATRHJSA-N 464.610 3.422 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)CC1 3229061 PLDCWVIQHYQKRW-QFIPXVFZSA-N 497.642 3.221 0 40 JGAB CCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 3246814 OTUPYQYVSWIAJA-UHFFFAOYSA-N 450.944 3.165 0 40 JGAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1Cl 3300586 HMIBOCHXDQVIIK-UHFFFAOYSA-N 469.972 3.015 0 40 JGAB COC(=O)[C@@](NC(=O)Nc1sc2c(c1C(N)=O)CCCC2)(Oc1ccc(F)cc1)C(F)(F)F 4208975 JTHQQDKKNIPCTJ-LJQANCHMSA-N 489.447 3.497 0 40 JGAB COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@@H]2[C@@]1(C)CC[C@@H](OC(=O)NC(C)C)[C@@]2(C)CO 4236622 QCMMQZSBBVEJFI-CNOQHMBBSA-N 490.641 3.391 0 40 JGAB biogenic,in-vitro COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 6074607 SAONORAHNJVYOS-LJQANCHMSA-N 481.578 3.136 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccccn2)cc1 6136671 LAHRUCORNLNBKM-JOCHJYFZSA-N 460.490 3.465 0 40 JGAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6238949 AFHBKQRGZOUNFI-UHFFFAOYSA-N 499.589 3.187 0 40 JGAB COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1 8916828 NRVAPWDZRZMAJS-UHFFFAOYSA-N 463.874 3.282 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 8988139 LFBSXRGVKDNSAQ-UHFFFAOYSA-N 456.593 3.078 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1C 9005521 GBACONXYJUMHPK-QFIPXVFZSA-N 460.577 3.201 0 40 JGAB COCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 9203244 KPVMWFXOFUMFAB-UHFFFAOYSA-N 452.579 3.175 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)sc2c1CCCCC2 9217793 UCVBUBRRECUJFH-HSZRJFAPSA-N 455.536 3.209 0 40 JGAB CCOC(=O)c1ccc(NC(=S)NC(=O)C[C@@H]2SC(=O)N(c3ccccc3)C2=O)cc1 9272041 MCSSSIQNIOKPKJ-INIZCTEOSA-N 457.533 3.335 0 40 JGAB O=C(NCc1nc(-c2ccccc2)no1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9426386 CNFHEZVAUVXARG-NRFANRHFSA-N 462.531 3.359 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)CC1 9427755 DONZEHVKMFXVBV-UHFFFAOYSA-N 484.534 3.181 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nn(CC)c(=O)c2ccccc12 9469318 ZDPJXINZYDEKJJ-UHFFFAOYSA-N 466.538 3.303 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9549259 LLUJYTDYEJCMKH-OAQYLSRUSA-N 470.570 3.130 0 40 JGAB CCOc1cc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2[C@@H](C)CCC[C@H]2C)cc(OCC)c1OCC 9612609 AYCHYCYNZDSCMV-KSZLIROESA-N 478.586 3.334 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c(C)c1 9806468 PIAUZJKRQAVVDJ-NRFANRHFSA-N 457.596 3.137 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 9950257 HCLIQEFCPGXXNE-UHFFFAOYSA-N 455.902 3.156 0 40 JGAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9950712 UJCKAVIPYWDVKH-VWLOTQADSA-N 481.662 3.357 0 40 JGAB Cn1c(CCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9968957 YHERWUXFSOHWAD-UHFFFAOYSA-N 495.649 3.029 0 40 JGAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 10249658 MGTKUXGJTMKXSN-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB COCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)CC1 10273853 QHMDENYFOYXHFL-UHFFFAOYSA-N 469.607 3.232 0 40 JGAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3C[C@@H]2C)cc1 10326994 QJUQPXDTJRSPCN-INIZCTEOSA-N 485.587 3.035 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)cc1 12363529 STQGXWNDDBLNJT-LJQANCHMSA-N 491.375 3.456 0 40 JGAB COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@H](CC(C)C)C(=O)NCCC(C)C 12472374 UVIHBNWLPISNEM-QGZVFWFLSA-N 489.642 3.052 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3cnn(-c4ccccc4)c3)CC2)c(C)c1 12761710 WJWCAVLTWMQHSG-MDZDMXLPSA-N 464.591 3.344 0 40 JGAB COc1ccc(NC(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 12766525 VVJWNZOQLKGQAR-UHFFFAOYSA-N 460.556 3.020 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2cc3c(cc2OC)C[C@H](C)O3)NC(=O)N[C@H]1c1ccc(C)o1 12773703 ZTFDBPGNAYQPOR-FZWPSEJZSA-N 496.516 3.348 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCCC1=CCCCC1 12997695 ORXZNPRZCVYSBH-UHFFFAOYSA-N 460.427 3.306 0 40 JGAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13028887 GAXIEZHPQOIGON-RUZDIDTESA-N 463.582 3.269 0 40 JGAB CC[C@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2)[C@H]1CCS(=O)(=O)C1 13038878 MXJSVFJNDQTPKK-ROUUACIJSA-N 472.607 3.475 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c1 13949564 UJQZSVBNAYTMJS-OAHLLOKOSA-N 454.570 3.068 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1C 14245944 PGMKJAWFPKHUEQ-LJQANCHMSA-N 490.597 3.434 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15605627 OECVTVCVWLKGMU-OAHLLOKOSA-N 455.363 3.078 0 40 JGAB CCOc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)CC)cc4)CC3)nc12 16838884 BIUHFRNOVPXBDI-UHFFFAOYSA-N 459.593 3.451 0 40 JGAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 17116908 IWQVXVJTARYLFB-UHFFFAOYSA-N 466.401 3.098 0 40 JGAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)C1CCN(C(=O)c2cccs2)CC1 18948640 DPDNPOXKEOVOOH-UHFFFAOYSA-N 467.547 3.458 0 40 JGAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N(C)CC(=O)NC(C)(C)C)[nH]c(=O)c12 19368598 YEONLKVNNMJFHS-LBPRGKRZSA-N 452.646 3.347 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1 22349637 NTQFTIPXWMVEFE-UHFFFAOYSA-N 472.494 3.075 0 40 JGAB CS(=O)(=O)c1ccccc1C(=O)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 22997745 BSXRJKPQOUYGEL-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB O=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 23956497 CFUBTHQUFQFODU-UHFFFAOYSA-N 493.585 3.217 0 40 JGAB COc1ccc(-c2nc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cs2)cc1OC 24752614 CGXKNXDNJDMEOS-UHFFFAOYSA-N 451.548 3.354 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1nnsc1NC(=O)N1CCN(c2ccccc2)CC1 25184124 YPLIFCNFYRFFHN-UHFFFAOYSA-N 475.578 3.346 0 40 JGAB Cc1ccc(Oc2ccccc2NC(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1 32858427 CYKVFIOIEOQDDR-SANMLTNESA-N 497.515 3.169 0 40 JGAB Cc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc2)cc1 36387194 JAPKGJSCHFLMFI-VWLOTQADSA-N 463.603 3.451 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C[C@H](O)COc1ccc(Cl)cc1 36390153 MRYAMQVWZRZNHL-NZQKXSOJSA-N 454.958 3.055 0 40 JGAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)N1CCN(c2ccccc2F)CC1 67218091 GWQZYXYLKUKWPS-UHFFFAOYSA-N 498.967 3.355 0 40 JGAB COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)n[nH]c1Cc1ccc2c(c1)CCO2 96222507 KJCGXFZOYYIFAE-INIZCTEOSA-N 454.479 3.059 0 40 JGAB biogenic Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 145919510 RHXWPJDQKFWGFM-QHCPKHFHSA-N 471.557 3.360 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(NCCCOC(C)C)c(C(=O)O)c2)cc1 217620837 UWLFUNLKPZZTFW-UHFFFAOYSA-N 450.557 3.141 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222691447 SGHJYPLHZNSYOQ-KRWDZBQOSA-N 474.579 3.378 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222853436 IYKBJPWMEOKWAL-AHRSYUTCSA-N 474.001 3.313 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 223465127 BYJLIAIOBKBAJE-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223692919 QKDRHPFNPIOKSS-UHFFFAOYSA-N 470.547 3.449 0 40 JGAB COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 223998515 DSUREAMQAIVWEI-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB COc1ccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1OC 225162701 YIRYZWBXKYJJJA-RGEXLXHISA-N 466.490 3.401 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225395991 DFZCLPGRZICAJF-UHFFFAOYSA-N 475.611 3.255 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225516765 BTKYAOINOYEBRK-LJQANCHMSA-N 484.578 3.195 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCOCC1 225522148 WGKSPMOODLYFGR-UHFFFAOYSA-N 474.655 3.034 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225727881 VOMPREPLNYPYGY-JOCHJYFZSA-N 477.602 3.232 0 40 JGAB O=C(Cc1cccnc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257286420 PLNPGHSDFSIPJR-UHFFFAOYSA-N 471.985 3.214 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408671641 ZQKIHRFGNWLYJT-MSQQIKOBSA-N 472.541 3.204 0 40 JGAB CCN1C(=O)[C@H]2C3(c4ccccc4-c4ccccc43)N(C)C(=O)[C@@]2(C(F)(F)Br)C1=O 408734487 UKIDSHKNTQPWDN-OXQOHEQNSA-N 475.289 3.362 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1OCC 408738836 PAGWVCDXYMBWIE-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc(C(=O)O)c2)c1=S 409152776 JXBYECIVRWARBG-UHFFFAOYSA-N 453.524 3.009 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC 409378372 OUTLZHANMRLILH-UHFFFAOYSA-N 498.557 3.320 0 40 JGAB NCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccccc1 585266776 HIMUSQZEPLCANL-UHFFFAOYSA-N 487.604 3.164 0 40 JGAB COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)[C@@H]3CCCN3)CC2)c1 643556722 PIBXPMRFWQXAQA-VWLOTQADSA-N 464.610 3.035 0 40 JGAB COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 778660 NQHMJJAZGLLUAM-UHFFFAOYSA-N 472.494 3.440 0 40 JGAB Cc1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 2622943 OJBLFMKARFKVIR-ROUUACIJSA-N 482.606 3.403 0 40 JGAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)NC1CCCC1 3291364 ZQENVYXVMKVKRX-UHFFFAOYSA-N 481.368 3.466 0 40 JGAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3373441 LBOPMMRFSYOLJQ-UHFFFAOYSA-N 487.541 3.313 0 40 JGAB O=C(OCc1nc2ccccc2s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3377553 KFNQSJYBNBTZRF-UHFFFAOYSA-N 452.941 3.328 0 40 JGAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ncc(Cl)cc1Cl 3381354 LIOKWWFKXSSFCX-LBPRGKRZSA-N 482.345 3.390 0 40 JGAB CCOCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2ccccc2c1=O 3500334 SSIOUGMLFLJXLJ-UHFFFAOYSA-N 455.536 3.341 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)c1 8593669 OQPUUELPBZLXCL-UHFFFAOYSA-N 467.485 3.209 0 40 JGAB Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)n1 8623204 OKZJGZYRKRAXHX-JQHSSLGASA-N 454.518 3.198 0 40 JGAB biogenic,in-vitro CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)CC1 8810127 OQECMVZBFOPJJO-UHFFFAOYSA-N 469.922 3.194 0 40 JGAB Cc1cc(I)cc(C)c1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCC(C)C 8816047 CAAMVPCUWMJKHJ-CABCVRRESA-N 460.312 3.074 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(C3CCCCC3)n2N)NC(=O)N[C@@H]1c1ccccc1 9127818 DXWDHALYPKGKPU-GOSISDBHSA-N 456.572 3.003 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)ccc1Cl 9128728 RFRMORFONAPWGS-UHFFFAOYSA-N 457.990 3.168 0 40 JGAB C[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1cccs1 9202078 KAXNUFJSFYDZHY-QGZVFWFLSA-N 477.590 3.462 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1 9245286 VSMTXWCZVDLGFQ-KRWDZBQOSA-N 465.597 3.031 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N([C@H]3CCC[C@H](C)[C@H]3C)C2=O)c(OC)c1OC 9353939 GGNQMPXERRPSBP-ZRQURBGRSA-N 487.475 3.282 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc1 9463130 JHWNSNUIQFTEBG-SFTDATJTSA-N 485.650 3.038 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)NCc1ccccc1Cl 9519655 FQJKOEFCASFMJW-UHFFFAOYSA-N 473.982 3.007 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCN2C(=O)CSc3ccccc32)CC1 9579130 WWIQMUGESSVIRU-UHFFFAOYSA-N 467.547 3.121 0 40 JGAB COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC1 9584271 YPBZZCVTTYUNOT-UHFFFAOYSA-N 479.986 3.222 0 40 JGAB O=C(NCCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9620357 IZOIBSPMGALKAL-UHFFFAOYSA-N 478.998 3.261 0 40 JGAB C[C@@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)NC(=O)NC1CCCCC1 9669353 SRVCMKKLVXZWLE-LLVKDONJSA-N 458.466 3.200 0 40 JGAB Cc1cccc(C)c1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744441 UUQFKFVCSNHQIB-IBGZPJMESA-N 461.559 3.131 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OC)cc2OC)c(OC)c1 9906938 JUZZGEUNZLDVST-OAQYLSRUSA-N 451.483 3.240 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 9950252 NOUWGJAKUMEBFG-UHFFFAOYSA-N 450.568 3.036 0 40 JGAB CCOc1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 10448851 PFHXVFZAHPEYCC-UHFFFAOYSA-N 482.558 3.368 0 40 JGAB COc1cc(C)c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC 11211959 VEXLTBKNPSDNQH-UHFFFAOYSA-N 464.448 3.324 0 40 JGAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11450143 GUOCUUXUOBSBJD-ZDUSSCGKSA-N 473.414 3.247 0 40 JGAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1 12415192 IADMSARWKMCGMT-UHFFFAOYSA-N 454.476 3.225 0 40 JGAB Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444345 KLPHAQXKHCPANS-UHFFFAOYSA-N 465.395 3.273 0 40 JGAB C[C@@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)C(=O)Nc1ccc(C(C)(C)C)cc1 12727353 AYEAEFNYMWDVLD-JLTOFOAXSA-N 454.502 3.114 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCn2ncc(=O)c3ccccc32)cc1 12749671 QTWMMSNEBZGEEN-UHFFFAOYSA-N 476.558 3.246 0 40 JGAB O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12773969 UXXJMRKJPPIISJ-SFHVURJKSA-N 471.560 3.373 0 40 JGAB Cc1cc(-c2csc(CC(=O)N3CCOCC3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12910100 VANXLDWIEOZDND-UHFFFAOYSA-N 491.617 3.417 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H]1CCSc2ccc(F)cc21 12924938 PAKMQFQOUVUZCH-IBGZPJMESA-N 450.557 3.122 0 40 JGAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 12935240 WYNLRVNFWIAODG-UHFFFAOYSA-N 460.527 3.380 0 40 JGAB O=S(=O)(Cc1noc([C@H]2CCCN2S(=O)(=O)c2ccccc2Cl)n1)c1ccccc1 12960401 ZJACBPZKINWLQC-MRXNPFEDSA-N 467.956 3.223 0 40 JGAB Cc1c(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)noc1-c1ccc(F)cc1 12983449 MTWZUDAXGSMMJG-UHFFFAOYSA-N 487.553 3.457 0 40 JGAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12986285 LPPMNSZVARGBBC-DNBYOKIBSA-N 499.599 3.485 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 13670887 GQGQHOZBZAYPOC-UHFFFAOYSA-N 477.602 3.412 0 40 JGAB CC[C@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714462 WBNYMVBZZIHETC-LJQANCHMSA-N 476.986 3.321 0 40 JGAB O=C(Nc1cccc(I)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 15700166 FLFWRLFNQCABGB-UHFFFAOYSA-N 456.305 3.328 0 40 JGAB O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(N2CCCC2=O)cc1 15748319 JCSCMKSKSPXSTD-UHFFFAOYSA-N 452.482 3.231 0 40 JGAB O=c1/c(=C/c2cc(Br)c(O)c(Br)c2O)sc2nc3ccccc3n12 16545561 ARKAZEVWPYNHNA-WDZFZDKYSA-N 468.126 3.393 0 40 JGAB Cc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(C)n1Cc1ccc2c(c1)OCO2 16699311 JCAJIDMTBBMZTO-UHFFFAOYSA-N 473.485 3.018 0 40 JGAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1cccc(C(F)(F)F)c1 17179424 MSZGIRXYFMGANM-CQSZACIVSA-N 488.557 3.156 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)sc2c1CCCC2 20245770 WZEZBXJAVVBTPM-UHFFFAOYSA-N 465.597 3.299 0 40 JGAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)CC1 20457853 ZVZNHZUPYLXHDI-UHFFFAOYSA-N 456.052 3.120 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCO[C@H](c4ccccc4)C3)cc1O2 20726737 XQUXLJNTEUUIHS-VWLOTQADSA-N 478.545 3.012 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1cccc(Cl)c1 20801706 WUPUTTUCDVPHIZ-PMACEKPBSA-N 458.921 3.008 0 40 JGAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 23936512 QWOIIRNIGZMROK-HXUWFJFHSA-N 479.606 3.302 0 40 JGAB CC1(C)Cc2cccc(OCCNC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)c2O1 24450296 RLFBBZPVKXBDLC-UHFFFAOYSA-N 452.532 3.257 0 40 JGAB CC(C)(C)c1ccc(OCC(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 24872643 OFAZHLXGPAMTHG-FQEVSTJZSA-N 457.548 3.250 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 29153933 ULGOWXCWBNJTCB-UHFFFAOYSA-N 469.529 3.051 0 40 JGAB Cc1ccc(Nc2nc(N)nc(COC(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccco3)n2)cc1 32745191 BOJRGXLFHVZUPS-HXUWFJFHSA-N 484.516 3.409 0 40 JGAB CN1c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2-c2ccccc2S1(=O)=O 33088625 OLJSAFVYRAGITL-UHFFFAOYSA-N 477.542 3.217 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1F 34866201 FHHHMAGCWCRECT-UHFFFAOYSA-N 459.465 3.098 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)cc1 35266933 AICGQKVILXZOOZ-ILBGXUMGSA-N 470.529 3.126 0 40 JGAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C)sc3n2)cc1 41076592 PUGYHGBHCUFMLN-UHFFFAOYSA-N 464.503 3.467 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478452 DJPMOIXJYBNFNZ-RUZDIDTESA-N 478.593 3.251 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1 57491925 GEYSPNRSHYFRLB-UHFFFAOYSA-N 455.923 3.192 0 40 JGAB O=C(Cc1ccccn1)N1CCCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 58244871 JNBMJTYSMHPZCR-UHFFFAOYSA-N 461.893 3.220 0 40 JGAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5F)CC4)[C@H]3C[C@@]21O 59410346 ZYQCHTPYTIDECE-DNGMLACHSA-N 460.590 3.226 0 40 JGAB biogenic COc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c(N2CCN(C(C)=O)CC2)n1 62613303 SOOPKRNYQKQNCP-UHFFFAOYSA-N 479.562 3.325 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988713 NQEVWZGPPPRWGA-OAQYLSRUSA-N 459.568 3.033 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3I)CC2)cc1 89292255 XAMATPGUOLTXPY-UHFFFAOYSA-N 463.319 3.255 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1 95947094 MVPXWAGFWPSETJ-ROUUACIJSA-N 466.607 3.466 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccc(OCC(F)(F)F)nc1 96937231 MXAKAUBFJBELAR-XNTDXEJSSA-N 451.426 3.489 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222649931 YFQWXAKLYSSLSZ-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 223949012 NUNPSOGAUOZNOO-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1Cl 224173153 DLVOXLCTZJAWRB-UHFFFAOYSA-N 486.421 3.047 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224174315 TWJOZDQAPRHFLA-OAQYLSRUSA-N 480.030 3.212 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2 224759226 VVYXBRCMUXPKNT-UHFFFAOYSA-N 486.521 3.329 0 40 JGAB CN(c1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 225981629 GIIZLRPBCNRNHR-UHFFFAOYSA-N 463.603 3.399 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(c2ccccc2F)[C@H]4C(=O)NC2CCCC2)cc1 245230612 VFSUPXYGEQIATC-USHMZBSOSA-N 489.547 3.487 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC[C@@H]3Cc3c(C(=O)O)sc4ccccc34)ccc21 257247522 IZIHRHSTJCZRNS-MRXNPFEDSA-N 478.574 3.436 0 40 JGAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 257348066 AZQXUKYKNURJJT-FIAOQFSESA-N 492.609 3.366 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260945382 USHQLNLDCQSROE-HUUCEWRRSA-N 473.016 3.084 0 40 JGAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 408534497 SPHYCVQZBJVUPL-UHFFFAOYSA-N 499.564 3.363 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408643220 QNSIQSPYYGNYKI-CEMLEFRQSA-N 458.514 3.405 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccco1 408648860 CNOQKHMNMCURAC-AGYDLCDTSA-N 481.335 3.489 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)c1 408656571 FQESQNROTMQNCE-RVHYNSKXSA-N 450.491 3.416 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4nc5ccccc5nc4C3=O)cc2)cc1 408974839 HIIOMOWKRPERGH-UHFFFAOYSA-N 452.426 3.469 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O 409021597 PFHFWVCXWICBIK-RQZCQDPDSA-N 487.896 3.042 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(I)c1O 409199061 AXBQBBBFALBYDD-AWNIVKPZSA-N 491.303 3.241 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cccc([C@]5(C)NC(=O)NC5=O)c4)cc3C2=O)c1 512307891 CKXRWYLJDNCEML-MHZLTWQESA-N 482.496 3.411 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)cc1OCCn1ccnc1C 585285961 FVFHIELZGXQTKT-NSOVKSMOSA-N 495.620 3.273 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 604382067 BXVGKNGHROGGCG-GXRSIYKFSA-N 474.483 3.127 0 40 JGAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N(C)C)cc1 604404975 KMKQKBSOVCTVJC-LEWJYISDSA-N 496.560 3.318 0 40 JGAB biogenic CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 2622033 XUXVKCFJOFOZCT-UHFFFAOYSA-N 459.502 3.487 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)sc2c1 2680333 ZLNOFICLCNHBDH-UHFFFAOYSA-N 471.560 3.495 0 40 JGAB CCCc1n[nH]c2c1[C@@]1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C(=O)OC)=C(N)O2 8568284 UOXZRQLAPJLNFV-RUZDIDTESA-N 462.481 3.070 0 40 JGAB C[C@@H](C(=O)NC1CC1)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCCC4)CC1 8729085 LNMYOPGUBGMBMJ-SFHVURJKSA-N 482.698 3.345 0 40 JGAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8877456 SYYITVCAXCKXAU-CABCVRRESA-N 466.921 3.122 0 40 JGAB biogenic C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8898414 BQBNCRVDFHWJMD-OAHLLOKOSA-N 491.664 3.371 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)Nc1ccc2c(c1)OCO2 9076693 GMQRCXBYOUPGMX-UHFFFAOYSA-N 475.548 3.462 0 40 JGAB COc1ccc(CCN(C)c2cnn(-c3nc4ccccc4n3C)c(=O)c2Cl)cc1OC 9129747 JJYNXDONJCCINZ-UHFFFAOYSA-N 453.930 3.469 0 40 JGAB Nc1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1CC(=O)Nc1ccc(F)c(F)c1F 9154270 RSPVVDOJBJRVMV-UHFFFAOYSA-N 490.389 3.064 0 40 JGAB CCn1c(CNC(=O)c2ccccc2OC)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9329101 IIIDAAIQMOAMCA-AWEZNQCLSA-N 474.612 3.429 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9338385 DZOYAJKDWCGSOO-LJQANCHMSA-N 496.541 3.171 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9367443 BRKHLSIQPIPLEX-UHFFFAOYSA-N 482.514 3.260 0 40 JGAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nn12 9450741 KJOJBKBMMMYJER-UHFFFAOYSA-N 451.552 3.226 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2ccc(Cl)cc2)c1 9584844 ANTUNKLFABWTBM-KRWDZBQOSA-N 477.011 3.292 0 40 JGAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9632202 NIABFJZRRGOZEB-UHFFFAOYSA-N 494.595 3.243 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1F 9664296 XARPVOCMXJHTEP-SFHVURJKSA-N 454.907 3.123 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1 9664468 BQXTYIPFMUBYFT-UHFFFAOYSA-N 479.908 3.498 0 40 JGAB O=C(Cc1csc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9684944 ZQCLGHWBKXFPKO-UHFFFAOYSA-N 451.570 3.086 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9698527 QGNYJOFNKISTPK-FQEVSTJZSA-N 461.971 3.368 0 40 JGAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9699324 DYIGIUCCBBGUOB-UHFFFAOYSA-N 464.595 3.446 0 40 JGAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9952922 LFTNMBIIJCAPDR-UHFFFAOYSA-N 497.646 3.269 0 40 JGAB COC(=O)c1sc(NC(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c(C(=O)OC)c1C 9963955 QBLGYEIRKQFPGH-UHFFFAOYSA-N 484.317 3.285 0 40 JGAB COc1ccc(N(CCCC(=O)NCCCN2CCC(C)CC2)S(C)(=O)=O)cc1Cl 10540922 MSHYSYLLGFYSLP-UHFFFAOYSA-N 460.040 3.133 0 40 JGAB CN(C)S(=O)(=O)c1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1 12534820 XILOXCXILHWSJJ-UHFFFAOYSA-N 487.651 3.396 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F 12559505 LZXPRMJMGYOOMH-NRFANRHFSA-N 456.543 3.253 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)O[C@@H](c1ccccc1)c1ccccn1)c(=O)n2Cc1ccccc1 12629575 RESRCHSBWUIOGO-VWLOTQADSA-N 495.539 3.156 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc5c(c4)OCO5)s3)CC2)cc1 12639036 OSGKYZNWOUYRKI-UHFFFAOYSA-N 486.575 3.282 0 40 JGAB CC(C)N(C(=O)C(=O)NC1CCCCC1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1Cl 12641473 RLWFVEGAEZCSHX-GHTZIAJQSA-N 464.006 3.362 0 40 JGAB O=C(CCCOc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12675400 ROXSPUIOEWNXRG-UHFFFAOYSA-N 483.384 3.268 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12753714 KGMHUFLGYZUOIB-SSOJOUAXSA-N 463.490 3.188 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(C)C 12774088 JMBHECGZXIDENW-OAQYLSRUSA-N 480.030 3.168 0 40 JGAB COc1ccc(-c2nc(COC(=O)CNC(=O)c3ccccc3I)co2)cc1 12778126 CFGPEGHCKVFLAC-UHFFFAOYSA-N 492.269 3.428 0 40 JGAB COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1OCC(N)=O 12994351 AAKHVMMIPCLUOU-ZAOIQFLMSA-N 452.507 3.098 0 40 JGAB O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 12999791 GFDIHVLQABEYRC-UHFFFAOYSA-N 456.309 3.435 0 40 JGAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@@H]1C 13042321 CWTPECPEFQSBQW-JXXFODFXSA-N 471.019 3.225 0 40 JGAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13109839 JYNZUVYUTJPBGJ-KRWDZBQOSA-N 471.000 3.106 0 40 JGAB O=S(=O)(c1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13150683 RAYOCXLKYYQZGS-MRXNPFEDSA-N 484.969 3.197 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 13163697 GRCWDKSOHNUKCY-JOCHJYFZSA-N 473.595 3.264 0 40 JGAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507062 CIAWCBBJRPVDFD-RCZVLFRGSA-N 481.593 3.380 0 40 JGAB CCNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OC)ccc2[nH]c1=O 13658216 CVZWQZBHNGTHEL-UHFFFAOYSA-N 455.580 3.493 0 40 JGAB O=S(=O)(c1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 13997825 CSJRYPQCIWGKIP-UHFFFAOYSA-N 490.998 3.258 0 40 JGAB CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1O 15729184 KRMWLPMFHPRHDM-UHFFFAOYSA-N 451.508 3.444 0 40 JGAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)C1=O 15858617 PFQVGKHMQWXWRX-UHFFFAOYSA-N 461.971 3.005 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1 18018645 ZHFKIWHMRKTNNP-QHCPKHFHSA-N 485.606 3.104 0 40 JGAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 20459598 SWAWCUGOUUFKSO-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(Cl)cc3)s2)c1 20565388 AAXKPWZQGZKAEA-UHFFFAOYSA-N 452.945 3.273 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4cccs4)no3)C2)cc1 22256332 GAFWVDIEVGBHGV-MRXNPFEDSA-N 460.581 3.166 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)NCC(F)(F)F)n2CC 23647172 MWMZQALZOSFTLJ-LBPRGKRZSA-N 466.551 3.246 0 40 JGAB O=C(CCS(=O)(=O)Nc1ccccc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 24745665 RJKQFEKFHJBUKN-UHFFFAOYSA-N 470.620 3.286 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 24982919 GCVAGKOLFWWHSL-LVXARBLLSA-N 493.585 3.268 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCCOc1ccc(Cl)cc1 25147831 KRQQFMIBDBJLGX-UHFFFAOYSA-N 450.720 3.398 0 40 JGAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 27419386 GZFBFJXWJJTTGQ-KBMIEXCESA-N 485.487 3.257 0 40 JGAB COc1cc(OCC(=O)N2CCN(c3nc(C)nc4c(C)nn(C)c34)CC2)c(Cl)cc1Cl 28559359 FYZASWYICRGNJK-UHFFFAOYSA-N 479.368 3.023 0 40 JGAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1cc(Cl)ccc1Cl 32776311 MLCQNDXSUCNCER-VHSXEESVSA-N 450.369 3.473 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(F)c(F)c3F)c2)CC1 34889432 LUNOLWAMFWZYMC-UHFFFAOYSA-N 461.893 3.336 0 40 JGAB COc1cc(C)c(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC 35377546 MDVQXGWGYPMFOY-SXGWCWSVSA-N 474.311 3.306 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)c2c[nH]c3ccccc23)cc1 36398810 YWVOHEIHWSTPNQ-HFZDXXHNSA-N 484.556 3.178 0 40 JGAB O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 36437853 RDISQONXZOUVTO-HXUWFJFHSA-N 456.506 3.316 0 40 JGAB CCN(C(=O)COC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1)c1nc2ccccc2s1 40072539 RPIIZHZHJJLXFJ-HNNXBMFYSA-N 483.546 3.263 0 40 JGAB COc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 44949393 GDPBOAJSTSWQIC-QHCPKHFHSA-N 452.532 3.310 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C(=O)NCC(C)C)c(Cl)c1)n2CC 59806461 XVJWAGFLHBGIGJ-UHFFFAOYSA-N 474.993 3.358 0 40 JGAB COc1cc(Br)c(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1OC 62569519 LLLWBQRZDGPNRH-UHFFFAOYSA-N 479.393 3.144 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(F)c(F)c3)CC2)c1C 67338164 BFBCLXFETGYOMZ-UHFFFAOYSA-N 489.548 3.078 0 40 JGAB COCCn1ccc2c(NC(=O)Cn3cc(OCc4ccccc4)c(=O)cc3CO)cccc21 70666517 NYIBEQZUDMZPGE-UHFFFAOYSA-N 461.518 3.159 0 40 JGAB biogenic CC(=O)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100281593 WUZSCEDHOLDQTQ-UNVPUSBVSA-N 455.510 3.459 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 100563775 DJRUJBRYVWIWFO-FUHWJXTLSA-N 456.296 3.055 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113480870 AOKHLVHBPLKJRH-RYRKJORJSA-N 485.631 3.489 0 40 JGAB COCCOc1ccc(S(=O)(=O)NC[C@H](c2c(F)cccc2Cl)N2CCO[C@@H](C)C2)cc1 195528963 UPIFAQLVUCLGBA-HRAATJIYSA-N 486.993 3.245 0 40 JGAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 223223883 HNVFRYGHSJHGFP-GOSISDBHSA-N 493.383 3.090 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223750220 PXFRYPKFVAPRMX-SFHVURJKSA-N 492.041 3.437 0 40 JGAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(C)c1 224386661 FBCYGGLEABKIHP-QHCPKHFHSA-N 458.624 3.473 0 40 JGAB COc1cc(C)c(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1C(C)C 224452946 BPMDMLOHZDEDRX-UHFFFAOYSA-N 452.598 3.129 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225001469 PLGVBVCVOXDNRJ-FQEVSTJZSA-N 451.976 3.360 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 260917544 DTRBIZGKSVIWLJ-AUUYWEPGSA-N 473.016 3.166 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 408982170 ISRRQBSKZYJDTP-MRCZTLKWSA-N 484.599 3.267 0 40 JGAB NC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409003528 HTTNWMHBZHVITQ-UHFFFAOYSA-N 471.966 3.311 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 409119975 RONZPULVYDXQLB-UHFFFAOYSA-N 482.400 3.240 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 585280451 NUIKJUCYIJXMMT-LJAQVGFWSA-N 495.664 3.334 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cnc[nH]3)CCO2)ccc1Cl 585286211 NLQACPLLIJDPDY-HSZRJFAPSA-N 460.962 3.064 0 40 JGAB CC(=O)N1CCCN(C)CCN(C(=O)COc2ccccc2-c2nc(C)no2)Cc2ccccc21 643554068 JZXYETWRVYJSEF-UHFFFAOYSA-N 477.565 3.141 0 40 JGAB CCn1cc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)cn1 643559340 HCELLCRZCIHCAD-QHCPKHFHSA-N 497.640 3.307 0 40 JGAB O=C(NCc1nnc2n1CCCCC2)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 643583842 CWXSKXSPOIWBFP-UHFFFAOYSA-N 475.593 3.024 0 40 JGAB COc1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 896116 XKFOBCKRSQYRAV-UHFFFAOYSA-N 470.595 3.315 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 896131 UGYWCFXCFIKXSZ-UHFFFAOYSA-N 498.605 3.093 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1Cc1ccccc1)OCCO3 1373851 NGXXBPPDYOCUKQ-UHFFFAOYSA-N 484.516 3.130 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccccc1Cl 1827031 YCZIISPFDGZGRG-GTVARFKMSA-N 474.991 3.140 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1Cl 1836803 ROUWEVYKYFWKNR-PHJXOXRPSA-N 468.962 3.078 0 40 JGAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 3299637 NJAMOJOHUJHTJN-UHFFFAOYSA-N 486.999 3.266 0 40 JGAB O=C(CCCc1cccs1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 3363229 NOMAVLUXFHWGJZ-UHFFFAOYSA-N 457.415 3.366 0 40 JGAB O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC(F)F)NCc1ccco1 8824820 AESXTSFQXNTXMP-UHFFFAOYSA-N 491.472 3.480 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1 8995060 ALCTVVAXGKAOTH-AREMUKBSSA-N 490.560 3.351 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=S)N=P(c2ccncc2)(N(C)C)N(C)C)c1 9090850 ZYHKWXZSHJCFJX-UHFFFAOYSA-N 482.616 3.289 0 40 JGAB CCN(c1cccc2ccccc12)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9465095 BEHJHPZBSQGJPE-UHFFFAOYSA-N 460.577 3.076 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1 9465955 YCZZEDJGCYCMDH-QRWLVFNGSA-N 482.002 3.279 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1 9491657 CDMFWQLNFMNWMU-UHFFFAOYSA-N 475.548 3.255 0 40 JGAB CCOc1cc2c(cc1CNC(=O)Cc1ccc(S(=O)(=O)N3CCCC3)s1)O[C@@H](C)C2 9497923 HACREAYJOVLZAO-HNNXBMFYSA-N 464.609 3.114 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1S(=O)(=O)N1CCCC1 9516782 YVIRGDDOSJMFAG-UHFFFAOYSA-N 489.579 3.046 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3ccc(-n4cnc5ccccc54)cc3)C2=O)cc1 9610159 UVPVTQGGAPQNEE-VWLOTQADSA-N 455.474 3.146 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 9669669 GPTYCGMTNIVRNU-UHFFFAOYSA-N 456.502 3.164 0 40 JGAB Cc1cc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1Cc1cccs1 9683523 ZGKXUONONZBLBV-SANMLTNESA-N 491.569 3.334 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c1 9818550 LZCKKHKDVSHGHU-UHFFFAOYSA-N 487.651 3.476 0 40 JGAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 9882299 QXWMKFJXTCHBPW-ZVQQDINOSA-N 456.564 3.272 0 40 JGAB C[C@@H]1CCCCN1C(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9972971 INLJGXXWNDBFBN-CYBMUJFWSA-N 464.975 3.148 0 40 JGAB COc1cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc(OC)c1OC 9973577 BYEXPTDCIFILSY-UHFFFAOYSA-N 460.552 3.090 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cn4cc(Cl)ccc4n3)cc2)C[C@@H](C)O1 11422063 FCTCRSXGDIRXPX-HUUCEWRRSA-N 463.943 3.143 0 40 JGAB COc1ccc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)cc1OC 11906618 KIUIRJKHQUOTTQ-UHFFFAOYSA-N 454.570 3.051 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 12585813 UKLOKVQHDUEWEX-HDICACEKSA-N 456.564 3.384 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCCCC2)cc1 12606621 KQMJOVMHYHZJFM-AWNIVKPZSA-N 455.580 3.350 0 40 JGAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2Cl)CC1 12606892 WIXMCEFVGCKWGB-UHFFFAOYSA-N 491.057 3.448 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CCCn2cnc3c(C)cccc3c2=O)c1 12608084 BODFTAGACXMEPH-UHFFFAOYSA-N 470.595 3.463 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2Cl)cc1 12790980 QFAYMOAXAKELAY-UHFFFAOYSA-N 474.764 3.320 0 40 JGAB CN(C(=O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)c1ccccc1 13038608 UAWXTWMHUVVGSQ-UHFFFAOYSA-N 475.920 3.328 0 40 JGAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 13058366 WLNIPSWGGLOIQU-UHFFFAOYSA-N 465.575 3.136 0 40 JGAB C[C@@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13163521 JZJFHXKUPZUVOQ-QGZVFWFLSA-N 486.623 3.015 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 13163847 NRORTIQDRLSPNC-UHFFFAOYSA-N 458.971 3.095 0 40 JGAB O=C(CN1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1)Nc1ccccc1C(F)(F)F 13164199 FHPKCEPWPBJEMS-ZHACJKMWSA-N 498.509 3.141 0 40 JGAB Cc1nc2c3ccccc3nc(SCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)n2n1 13230572 BPKWUYZMQNZQMN-UHFFFAOYSA-N 461.551 3.054 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccc(OCC(N)=O)cc1)N(Cc1cccs1)C(=O)c1ccncc1 13512999 GRTISXVLPZEQBB-QFIPXVFZSA-N 480.590 3.306 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 13656317 PUMDALWCAGVJMJ-LCNLMQJVSA-N 477.948 3.343 0 40 JGAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 13721022 MXNKOPMUZFSGSP-UHFFFAOYSA-N 476.396 3.396 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 14019661 VBCRDLWKFYCLLD-JOCHJYFZSA-N 495.576 3.447 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccccc2)C1=O 14359189 XPJUGTCMKJUBPY-NDEPHWFRSA-N 485.540 3.454 0 40 JGAB COc1ccc(-c2nnc(Cn3nc(C)c(S(=O)(=O)N4CCc5ccccc54)c3C)o2)cc1 14375305 MFHVTUPONLOKEX-UHFFFAOYSA-N 465.535 3.358 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1nc(C)c(S(=O)(=O)N2CCC(C)CC2)c1C 15573708 DYXWAROJLZAIER-UHFFFAOYSA-N 454.980 3.221 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Br)cc1F 16429038 RQXMQEKHRLRHMU-UHFFFAOYSA-N 457.321 3.390 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 20050772 XFNBPIRZCKTPKT-UHFFFAOYSA-N 466.607 3.163 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(F)cc1 20245257 AHRMZRMRKJRTKZ-UHFFFAOYSA-N 498.580 3.050 0 40 JGAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1 20458825 HVGNIRQZNKFHCW-KDURUIRLSA-N 470.079 3.366 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C3CC3)n2N)cc1 21327907 NCGDWQKNWKOXPR-ZDUSSCGKSA-N 452.540 3.250 0 40 JGAB O=C(O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 22532498 FAANQZJRISCAIE-UHFFFAOYSA-N 454.907 3.358 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](CC(C)C)N3CCOCC3)c2)cc1 22611804 OYJYAMQZECIUCV-QFIPXVFZSA-N 459.612 3.273 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)C1 22921513 SSNDTYQRYZCPKN-ROUUACIJSA-N 497.640 3.413 0 40 JGAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCSc1ncc(C(F)(F)F)cc1Cl 23990234 WFCSEJAJWYNTBX-UHFFFAOYSA-N 464.897 3.217 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@H]2Cc3cc(Cl)ccc3O2)NC(=O)N[C@H]1c1cccs1 25111510 CTAPHCQTMVLSKW-QAPCUYQASA-N 462.911 3.120 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1 26020557 MPTLDXWRZBAKGU-UHFFFAOYSA-N 460.581 3.050 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)c3nc(C)n(-c4ccc(Cl)cc4)n3)CC2)c1 29985686 QEJPVPQULCZOHK-UHFFFAOYSA-N 455.946 3.204 0 40 JGAB O=C(c1cc(-n2cnnn2)ccc1Br)N1CCC(O)(c2ccc(Cl)cc2)CC1 32093633 QZABJOCYTLZHLD-UHFFFAOYSA-N 462.735 3.202 0 40 JGAB COc1ccc(NC(=O)c2ccc(Cn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)cc2)cc1OC 35427739 MHIYQWNBZYGIHG-UHFFFAOYSA-N 491.500 3.025 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1 36385122 JEERQDSFXUBRMV-OUKQBFOZSA-N 488.632 3.284 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 38783607 FSHAHGPOSOTZTL-KGLIPLIRSA-N 470.975 3.398 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)CCNC(=O)c2ccc(F)cc2F)c1C 40049326 MEPMEQNZDZJCHK-IBGZPJMESA-N 473.520 3.348 0 40 JGAB CCN(C(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)[C@@H](C)c1cccc(O)c1 40158481 GNHUOEWVZBMHKU-KRWDZBQOSA-N 488.610 3.296 0 40 JGAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccccc1C(F)(F)F 45970686 YZTFDSOSJBXTOT-UHFFFAOYSA-N 455.487 3.064 0 40 JGAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)c1 57492390 PRIITKQVHJTLPO-UHFFFAOYSA-N 455.486 3.425 0 40 JGAB COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 57984544 CNGPVDTYNSWPBB-UHFFFAOYSA-N 453.520 3.165 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC(c2cc3ccccc3[nH]2)CC1 58155917 VJLYOXQJWKOFEN-UHFFFAOYSA-N 452.580 3.370 0 40 JGAB Cc1c(C(=O)N2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 70020506 SVOZRTZISZIDCT-UHFFFAOYSA-N 495.992 3.464 0 40 JGAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@@H]31 100902062 MATJXMNZTLPUPO-PBEUZJTRSA-N 490.990 3.038 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2cccc(C)c2)n1C 107789160 RNKYIVZFQPJJAE-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 108254035 HVDCMQPDEQUKGS-HXUWFJFHSA-N 483.594 3.141 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 108287749 XMEVOEWODWUUNL-UHFFFAOYSA-N 469.519 3.472 0 40 JGAB C[C@@H](N[C@H](c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1ccc(Br)cc1 209535981 XXZGNAZRWCBSBK-XLFHBGCDSA-N 454.217 3.331 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 222626523 KMMFALOWALYDPJ-NVXWUHKLSA-N 450.532 3.121 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223669811 AOVHSFFVDZRMJM-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(C)c1 223869194 PBYATQHCWVPQNB-UHFFFAOYSA-N 469.401 3.336 0 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Cc1ccc(S(=O)(=O)Nc2ncc(C(=O)OCC(=O)c3ccc(Br)cc3)cn2)cc1 408533673 RNILNSFBODMYJC-UHFFFAOYSA-N 490.335 3.388 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 408597017 YMXOIQVVNNMESH-UHFFFAOYSA-N 471.558 3.457 0 40 JGAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408605901 NVOJZDPQLXUEFU-GOSISDBHSA-N 459.395 3.426 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)on1)C2=O 408667428 SXRPMFYDIXBBLW-UHFFFAOYSA-N 469.837 3.241 0 40 JGAB C[C@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703753 GSOSXARZUZHFNK-OAHLLOKOSA-N 485.027 3.315 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N2CCN(C)CC2)n[nH]1 409167177 HNDPZUOKNJVLSF-KRWDZBQOSA-N 485.441 3.105 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCC3)c2)C[C@@](O)(COc2ccccc2)C1 585280552 PNIXJEZONBDYNP-LJAQVGFWSA-N 495.664 3.416 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OC 585281591 MCDLIPJDZXOARX-BDYUSTAISA-N 499.583 3.049 0 40 JGAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccnc(O)c3)CC2)COc2ccccc21 643571635 NMIVPAVQFMRRJA-UHFFFAOYSA-N 453.539 3.019 0 40 JGAB CN(CC(=O)NCc1ccc(-n2cnc3ccccc32)nc1)S(=O)(=O)c1ccc(Cl)cc1 1115920080 FRVYFQCFZNXROY-UHFFFAOYSA-N 469.954 3.011 0 40 JGAB CC1(C)C=COc2c(ccc3c2NC(=O)[C@@]32C[C@@]34CN5CCCC[C@@]5(C[C@@H]3C2(C)C)C(=O)N4)O1 1772591314 SGIZPBSMKAKPSO-KZLKLZAKSA-N 463.578 3.483 0 40 JGAB Cc1c(NC(=S)NC(=O)c2cccc(I)c2)c(=O)n(-c2ccccc2)n1C 641707 ROLFXRNQINDXGH-UHFFFAOYSA-N 492.342 3.216 0 40 JGAB CCOCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc12 2370920 GETHRBHXGVACAJ-UHFFFAOYSA-N 461.522 3.489 0 40 JGAB COCCOC(=O)C1=C(C)N(CCc2ccccc2)C(=S)N[C@@H]1c1ccc(C(=O)OC)cc1 2664726 FDLOKZKEGPGIBW-JOCHJYFZSA-N 468.575 3.411 0 40 JGAB NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 3262161 IIPMFZCJVZPKRR-UHFFFAOYSA-N 469.950 3.438 0 40 JGAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccccc1 3290515 ZVBQKIJJCRJGPY-RUZDIDTESA-N 463.603 3.466 0 40 JGAB Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)nnc2n1 3405497 ITWGBLJVLCIVPK-UHFFFAOYSA-N 476.518 3.453 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1C 6280406 GMQWAKWZNOOCCR-UHFFFAOYSA-N 494.621 3.181 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1 8901062 CXQUUMXESFSNFQ-UHFFFAOYSA-N 491.635 3.206 0 40 JGAB CCn1c(S[C@@H](C)C(=O)NCC2CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093081 YLKLPSDZNLQYQA-KRWDZBQOSA-N 494.683 3.254 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NC12CC3CC(CC(C3)C1)C2 9129072 YNYLXELGLZLHDB-UHFFFAOYSA-N 460.596 3.103 0 40 JGAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c1 9160074 XHHIQCFZQRADTD-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB CC(=O)NCCc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9258003 XCKUAUBEEJYJEL-MUUNZHRXSA-N 469.541 3.238 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccccc2O)cc1 9429480 UCEMWPGHEXCWIX-QHCPKHFHSA-N 461.518 3.275 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4Cl)ccc3N3CCC[C@@H]32)C1=O 9430126 PSJYUHXTLLVPJW-LJQANCHMSA-N 466.925 3.154 0 40 JGAB COc1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9443033 RUSFWAMBYVGAET-SDNWHVSQSA-N 472.563 3.455 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9662723 BXSICQJIUIOTKZ-KRWDZBQOSA-N 459.593 3.162 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 9791588 WFPOXEHYXVKLNE-UHFFFAOYSA-N 477.542 3.028 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)CN2CSCC2=O)c1 9813877 OCIVUXMCQXYMLZ-UHFFFAOYSA-N 481.571 3.120 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc6ccccc6c5)CC4)ncnc32)c1 9850945 XQEDXNDPAFLBNG-UHFFFAOYSA-N 465.517 3.335 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(OCC)cc1 9969265 IBIWEEPWNCMZDT-FQEVSTJZSA-N 478.954 3.384 0 40 JGAB O=C(CSc1ccc(C(F)(F)F)cn1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 10398964 UCDXCNDLWJJTKU-CYBMUJFWSA-N 450.529 3.470 0 40 JGAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)c2)no1 11752428 SBAJIUSBARENCL-UHFFFAOYSA-N 472.504 3.417 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCc3ccccc31)n2C 12520605 QOIYAHPYNBPPRP-HXUWFJFHSA-N 454.596 3.340 0 40 JGAB CCOc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1S(=O)(=O)N1CCCC1 12700151 KONSABFPGHDDNG-UHFFFAOYSA-N 491.635 3.422 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)c(Cl)c3)cc2)C[C@@H](C)O1 12746469 WFANARBXMAVALV-OKILXGFUSA-N 456.923 3.295 0 40 JGAB O=C(CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1)Nc1cccc(F)c1 12798542 VLVAQRHFMXPNBD-UHFFFAOYSA-N 464.335 3.140 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 12804877 OWXWDIQJYLBHHP-OAHLLOKOSA-N 478.530 3.006 0 40 JGAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 12883424 QJJUQWYXLSSYHT-UHFFFAOYSA-N 466.497 3.419 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC 13005145 UHWGXQUUCYILIW-UHFFFAOYSA-N 492.557 3.134 0 40 JGAB C[C@H](NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2ccccc2)cc1 13116015 OKKQLHBZRIVFFP-IBGZPJMESA-N 465.575 3.177 0 40 JGAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)[nH]n2)c1 13174960 OYFKULGVPMMJIS-CALCHBBNSA-N 484.578 3.449 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3nnc4n3CCCCC4)ccc2C)cc1 14485229 JNYQKNJECMTCMJ-UHFFFAOYSA-N 453.568 3.352 0 40 JGAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1 14775607 PCZQIQAZMKXABW-UHFFFAOYSA-N 495.557 3.284 0 40 JGAB O=C(C[C@@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19819497 XPRHRGNVGWTUCU-HXUWFJFHSA-N 472.505 3.011 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 20150593 ADXRQEPQUMLPQE-RTXPOLOASA-N 460.502 3.080 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1 22247974 BRIHPIRRPUQLML-HSZRJFAPSA-N 456.539 3.430 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1C 22268599 OFDKJDFREJQHJW-JOCHJYFZSA-N 462.612 3.215 0 40 JGAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(CN2CCOCC2)cc1 22535315 DFYIMCKZVWCLHZ-IPOSCIHWSA-N 467.654 3.492 0 40 JGAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 24286608 HYWQBCMXDBNENJ-ZCZKMIILSA-N 481.593 3.314 0 40 JGAB Cc1cc(C)n2ncc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)c2n1 24829913 HMXSAUWEZIIYQY-UHFFFAOYSA-N 499.593 3.015 0 40 JGAB O=C([C@H]1CN(Cc2csc(COc3ccc(F)cc3)n2)c2ccccc2O1)N1CCOCC1 32805935 RUHFNVASARWUEM-JOCHJYFZSA-N 469.538 3.488 0 40 JGAB O=C(CCSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCc2ccccc21 32871224 PYFUKKUVGQDMFQ-UHFFFAOYSA-N 453.543 3.315 0 40 JGAB C[C@@H](OC[C@H](O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 32900876 UJELUNAGJVLWIQ-DYESRHJHSA-N 453.004 3.221 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](c1ccccc1)N1CCc2ccccc2C1 34863227 ZQTFPVDSMJLEJW-SANMLTNESA-N 491.613 3.446 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccc4c(c3)OCO4)C2=O)o1 35087509 FFKAZHACYMKEMX-WQRHYEAKSA-N 476.441 3.467 0 40 JGAB Cc1cccc(-c2nnc([C@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)c1 35392744 FXDFMYGTTFUAPB-SFHVURJKSA-N 484.578 3.274 0 40 JGAB Cn1cc([C@@H](C(=O)O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(C(=O)O)cc21 36358011 FNTUDBCVHRXVNF-IBGZPJMESA-N 462.428 3.238 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CSc3nnnn3C3CC3)cc2)c1C(F)(F)F 36843291 GWHJWCHVNDHJIP-UHFFFAOYSA-N 481.460 3.120 0 40 JGAB COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 55408636 UAKCPQREFBVLJZ-ZWKOTPCHSA-N 455.363 3.016 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415573 SSYSOEWCLCHXRU-NRFANRHFSA-N 458.921 3.082 0 40 JGAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(F)cc5F)nc34)n2)cc1 57503593 WPKMOWYZCGTMDY-UHFFFAOYSA-N 462.416 3.438 0 40 JGAB CCN(Cc1ccccc1)C(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57503890 WJKFOAIWOQAKRE-UHFFFAOYSA-N 454.490 3.262 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698516 AXQHWSWRHCQYBZ-UHFFFAOYSA-N 491.679 3.494 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)c1OC 67218472 ILUHCJFJPGVYJV-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286758 QAYKZFVHENKHBK-VWLOTQADSA-N 494.592 3.087 0 40 JGAB Cc1sc(=O)n(CC(=O)O[C@@H]2CCC[C@H]2N2CCN(c3cccc(Cl)c3)CC2)c1C 84061874 PRXCXYGVKCPNAU-WOJBJXKFSA-N 450.004 3.467 0 40 JGAB O=C(c1cc(Br)c(O)c(Br)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 95483511 UVQVNIUXTRFGNT-GFCCVEGCSA-N 464.007 3.338 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc4c(c3)OCO4)C2=O)cc1OC 96593053 KOSBNGKXUXCMOR-RGVLZGJSSA-N 470.503 3.289 0 40 JGAB O=C(/C=C\c1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820027 AAONMKSEBKFXOM-IFQQVWCZSA-N 475.570 3.308 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2C)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100945873 QSOQWRZUCZCCMM-SJLPKXTDSA-N 456.296 3.055 0 40 JGAB CCc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12 208189003 LJFZGVSQALSNRY-LSDHHAIUSA-N 499.361 3.304 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222914403 AQRDKDSJYNSRPM-QHCPKHFHSA-N 473.639 3.136 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223233091 JSQIHFJROAXROZ-QHCPKHFHSA-N 485.581 3.153 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223740257 OXRWOUWLIQPXTJ-GOSISDBHSA-N 480.030 3.276 0 40 JGAB Cc1cccc(N(CCCC(=O)NCc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)c1C 223980054 MHBLHXBKENSOKX-UHFFFAOYSA-N 457.596 3.293 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224570859 ZWPYHLAHCPVWFO-QFIPXVFZSA-N 489.638 3.022 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCCC1 224824792 IAGVEBWOOSUNIW-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1OC 224910099 GCFPKRLCMOBILA-UHFFFAOYSA-N 464.584 3.354 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225144485 KXABIESGVQCPGE-NRFANRHFSA-N 477.602 3.234 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225192450 HIALXNDKBIUQBQ-IBGZPJMESA-N 477.602 3.088 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccc(F)cc2)cc1OC 225193327 USJJAQGMTFXJLH-HKWRFOASSA-N 454.454 3.402 0 40 JGAB O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 252485790 HEJKIBNHOXURJA-UHFFFAOYSA-N 479.503 3.227 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)ccc21 257205304 AYLDZFYCPQPLGX-CUBQBAPOSA-N 489.620 3.251 0 40 JGAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@](O)(CN(C)Cc3ccc(F)cc3)C2)cn1 257210691 BVSHPUBPVLRDEW-VWLOTQADSA-N 450.514 3.425 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@@H](C)N)C(=O)O 2037879929 XYEVPVWGOSBPRP-IALVJMBCSA-N 490.000 3.023 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 879413 STFJKXXJHYKDPB-UHFFFAOYSA-N 484.622 3.119 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 922762 DFDMNGZABIACOI-MRXNPFEDSA-N 452.573 3.381 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 1370629 SQVXYGMUKOXIGV-UHFFFAOYSA-N 455.540 3.403 0 40 JGAB O=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 3615349 SITWMZZXUUNBKP-UHFFFAOYSA-N 454.523 3.366 0 40 JGAB O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1 4035606 DFGIHKHRNQUTLW-UHFFFAOYSA-N 456.537 3.133 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccccc2C(C)=O)nc2cc(S(N)(=O)=O)ccc21 6132562 SORLWGWOHGKYGN-UHFFFAOYSA-N 460.581 3.417 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCCCC1)OCCO3 6445532 CGUXPMSKFNAJOT-QHCPKHFHSA-N 476.512 3.049 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6488543 HCACSQUFOFMYAR-FNUHDPNESA-N 498.988 3.469 0 40 JGAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 8767313 YHFOLLJYQFSYBP-LJQANCHMSA-N 478.622 3.055 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(=O)[nH]c1=O 9125383 XNUGMNCNDRRUOH-UHFFFAOYSA-N 472.549 3.438 0 40 JGAB CCOC(=O)N1CCN(C(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9256330 TZYITMZPBBVMGH-UHFFFAOYSA-N 473.595 3.190 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 9338426 IUHJNEUGTXBCQQ-UHFFFAOYSA-N 478.530 3.222 0 40 JGAB O=C(c1csc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9366088 DVHPLIKNQUTNKV-UHFFFAOYSA-N 491.616 3.180 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 9368237 PLAGCGWZOCKRJH-UHFFFAOYSA-N 470.957 3.014 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427772 SMKGPSWKLBGDOQ-UHFFFAOYSA-N 472.523 3.181 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)NCc1ccco1)n2CC 9467677 GZXHGPYFVJPVLJ-OAHLLOKOSA-N 464.613 3.477 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 9493920 NCGWWCRWSAGNAU-LJQANCHMSA-N 479.558 3.483 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1 9562988 ZVSWBQIJXYSJHH-UHFFFAOYSA-N 483.550 3.452 0 40 JGAB O=C(NCc1ccccc1)c1ccccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1 9641809 LFUMWOZMSCEEKO-UHFFFAOYSA-N 466.559 3.217 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NCCc4ccc(F)cc4)CC3)CC2=O)cc1 9667492 VJULCUYZMLUBOT-NRFANRHFSA-N 451.542 3.085 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)CC1=O 9669475 MGVRCSCIECZDBO-AWEZNQCLSA-N 482.928 3.264 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)cc1 9819938 RJITWCLFFWAXNP-UHFFFAOYSA-N 466.881 3.100 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9874221 CODIPEQLCKONFG-QGZVFWFLSA-N 466.654 3.201 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1c[nH]c(C(=O)N2CCCC2)c1 9883048 TWSWYOHCBSJZQV-UHFFFAOYSA-N 476.624 3.185 0 40 JGAB COc1ccc(NC(=O)c2cnc(SCC(=O)Nc3nc4ccccc4s3)n(C)c2=O)cc1 12236906 UUOGKNQMGKNWJA-UHFFFAOYSA-N 481.559 3.382 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)N2CCC[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCOCC1 12568423 QCOMGNPZKYQXBU-PKOBYXMFSA-N 463.625 3.242 0 40 JGAB COc1ccc(NC2=NN=C(c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CS2)cc1OC 12608885 ZVKBESHPGXLNFE-CYBMUJFWSA-N 460.581 3.333 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12744625 IHXAXSOHHIMGSW-MRXNPFEDSA-N 493.559 3.374 0 40 JGAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccco1 12777704 QWLKPXDHFTUKHP-SFHVURJKSA-N 473.517 3.118 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)c(=O)[nH]c(=O)n1Cc1ccccc1 12799671 MOAVFRUFALOGKX-UHFFFAOYSA-N 469.501 3.017 0 40 JGAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12915565 CQBGOBGGODBYDD-FQEVSTJZSA-N 468.406 3.320 0 40 JGAB COc1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCCC1 12979763 AQIHPOCFUYGGKI-UHFFFAOYSA-N 460.552 3.364 0 40 JGAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 13395388 SKPDSAFDSYAVTM-GOIZPCHYSA-N 454.526 3.287 0 40 JGAB COc1ccc(-c2ocnc2C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1OC 13565443 QPPKVTRHFSUOIA-UHFFFAOYSA-N 494.548 3.284 0 40 JGAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccc(C)cc3)n2CC)s1 13956616 ZQLYRHKUWRGWHF-CYBMUJFWSA-N 459.601 3.321 0 40 JGAB COc1ccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 14129216 JBJZIKASPKNBMN-GOSISDBHSA-N 492.619 3.240 0 40 JGAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14240744 PKDPPHYSAUJAIK-AREMUKBSSA-N 493.629 3.056 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 14722324 IJOIGKIDYVXGDA-OAQYLSRUSA-N 468.531 3.486 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14829932 ZJSVJLJBDHSARV-UHFFFAOYSA-N 491.635 3.206 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 15894299 KEJXYMQLJYZAFQ-GFQWBHFJSA-N 480.568 3.333 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1C1CCCCCC1 15958215 IAJSDOKKVFCKFT-GIRPNKPCSA-N 459.546 3.078 0 40 JGAB biogenic CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 16012060 YTMDHTPTSATCIP-SUWCGCSTSA-N 459.930 3.157 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 18003698 BMPCKRUOKYSAAU-UHFFFAOYSA-N 471.510 3.346 0 40 JGAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)NCc1ccc2c(c1)OCO2 18968072 JDYKZVVNMSGLCD-INIZCTEOSA-N 477.517 3.103 0 40 JGAB Cc1cc2cc(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C 19824259 ZULPXXDPJCXHQC-UHFFFAOYSA-N 479.650 3.139 0 40 JGAB O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O 19878858 AXCSSGFAMMVEMR-CQSZACIVSA-N 453.257 3.414 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1C 21704442 FTDQWJFWDQMLGM-UHFFFAOYSA-N 485.635 3.075 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 22790891 GSYZSWJKZALNDB-UHFFFAOYSA-N 470.614 3.077 0 40 JGAB CC(C)[C@H](NC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1ccc2c(c1)OCCCO2 23247722 NCSRMWHBCKGOGR-MHZLTWQESA-N 498.599 3.057 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1 25916449 QXVXAOOJGKRRMJ-UHFFFAOYSA-N 484.622 3.162 0 40 JGAB Cc1noc2nc(-c3ccco3)cc(C(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)c12 28805058 MABUSHXNJJIYDL-XMMPIXPASA-N 459.462 3.379 0 40 JGAB COc1ccc(-n2ncc(C(=O)N(C)CCOc3ccc(Cl)cc3)c2C(F)(F)F)nn1 32909330 ULBLGXBWVHVULF-UHFFFAOYSA-N 455.824 3.494 0 40 JGAB C[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)C12CC3CC(CC(C3)C1)C2 32946623 OWPACZKFHHGPEB-ZHHULCEESA-N 462.641 3.034 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)Nc2ccc(F)cc2)CC1 33310018 LSQKVEFUQSCNDZ-UHFFFAOYSA-N 491.976 3.284 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)s2)no1 35597070 QBMZRDNRVCMARW-UHFFFAOYSA-N 484.563 3.274 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)c1 49002435 FNSLIZJSNHHEQD-UHFFFAOYSA-N 450.426 3.360 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3[nH]ncc3c2=O)cc1 51316468 RZKNAHVYXHFAJO-UHFFFAOYSA-N 479.518 3.010 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)C1 56903015 LPMOSMAXCWJLBM-CQSZACIVSA-N 460.581 3.358 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1OC 56946334 LFHVFTOBOYAQIJ-NRFANRHFSA-N 489.569 3.278 0 40 JGAB CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@H]3CCCN(Cc4nc(-c5cccnc5)no4)C3)nc21 62022913 OZLMCSYAMRXPAJ-HOTGVXAUSA-N 482.566 3.032 0 40 JGAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCc1ccc(F)cc1F 67255497 QONZDNVMRAFVEX-UHFFFAOYSA-N 475.908 3.431 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1cccc(F)c1 67689704 JWWHZWCYSUERNA-DEOSSOPVSA-N 482.556 3.218 0 40 JGAB COc1ccc([C@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O 96336053 JNOJLBNLOVSOQH-NZQKXSOJSA-N 483.473 3.220 0 40 JGAB COc1ccc(OC)c2c1s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C 100823936 DZAOKMOAECRJJG-FCQUAONHSA-N 475.592 3.173 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222636798 UTCOONMLQXQXSD-OAQYLSRUSA-N 499.555 3.202 0 40 JGAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)n1 222810692 OAVZOKQWUAGHRR-UHFFFAOYSA-N 489.623 3.126 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222914715 VRFYCGWSWJGDOE-QHCPKHFHSA-N 487.666 3.444 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223522476 SUOTYZBDINKWCU-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB Cc1cccc(N(CCCC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(C)(=O)=O)c1C 224798561 GKSPRVOTQKGFIM-UHFFFAOYSA-N 471.623 3.288 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2cccc(C)c2)cc1 225241375 XGUIIQHLRAJTNO-OAQYLSRUSA-N 466.559 3.455 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225516682 YFSFNEAFSHEPLD-QGZVFWFLSA-N 474.970 3.449 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)Cc1ccccc1F 225639128 PHCMOUVZDVURKT-UHFFFAOYSA-N 461.559 3.289 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 226406030 WIJDFVZEQWLGBO-PDDWVRMWSA-N 498.535 3.211 0 40 JGAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257210734 BVXJYMJJBUMYMU-OAQYLSRUSA-N 461.562 3.226 0 40 JGAB CN(Cc1cccc(CN2CCOCC2)c1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257330224 XNLZRQBSOSVFEW-HXUWFJFHSA-N 462.516 3.380 0 40 JGAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C 260720512 GXEPWAYADLEEHE-GOSISDBHSA-N 480.030 3.211 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260925865 HBFOSCCCHRYJCX-ROUUACIJSA-N 495.592 3.371 0 40 JGAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 408589420 HMKZOFCECDJAGM-UHFFFAOYSA-N 480.542 3.170 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 408621763 MDQRTYSBUFKOMM-SFHVURJKSA-N 480.030 3.371 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408656224 IOXLQGZELMXIOD-XRJOUIEWSA-N 466.456 3.243 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1 408671513 YICYPFMTPSOARD-GOSISDBHSA-N 498.532 3.196 0 40 JGAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccccc2F)C(=O)N(C)C1=O 409377952 KZPJFJZSCHNBIN-UHFFFAOYSA-N 460.462 3.011 0 40 JGAB CC(C)c1noc(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n1 590230444 XXIKQGOYDWIZHR-UHFFFAOYSA-N 454.552 3.343 0 40 JGAB C[C@@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 604383136 OTGQSDPPUGYBES-WPFOTENUSA-N 460.571 3.387 0 40 JGAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1Br 656464 LXVANOMAKULKET-KRWDZBQOSA-N 497.411 3.257 0 40 JGAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 902390 NLNKYRVQWJDRGF-UHFFFAOYSA-N 487.607 3.318 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 927472 MGPWJJBJSAGWPZ-UHFFFAOYSA-N 452.559 3.029 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(c2ccccc2F)CC1 2641411 RTRFGPMVLXHEKC-JOCHJYFZSA-N 485.606 3.352 0 40 JGAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2=O)cc1OC 2712610 VXFTTXFBHGJBPV-UHFFFAOYSA-N 489.941 3.006 0 40 JGAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 3294862 XYRSMQIDAIORTI-KRWDZBQOSA-N 462.568 3.137 0 40 JGAB CCCn1nc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)c2ccccc2c1=O 3420813 LEVRRRMNLGOBIQ-UHFFFAOYSA-N 471.535 3.457 0 40 JGAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@H]23)cc1 4235829 AAQUFDHYLVNBRO-OLKYXYMISA-N 496.541 3.104 0 40 JGAB biogenic,in-vitro CCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@]1(O)C(F)(F)F 6148003 PVCKRXDGCPPNLP-SQGPQFPESA-N 454.470 3.215 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1 6500954 BWKRSTFVURAZMD-IBGZPJMESA-N 498.584 3.063 0 40 JGAB COc1ccc(CCNC(=S)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)cc1 8824886 MWEBMRKAEKIBLF-UHFFFAOYSA-N 484.603 3.124 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 9124731 RJOKRINDQCVQRU-HXUWFJFHSA-N 456.495 3.125 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)N(c2ccccc2)C(=O)N=C1O 9138249 XYLFYXQAWOLEKJ-BCHFMIIMSA-N 471.517 3.418 0 40 JGAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9255503 IQSQELLSZDMKFW-RTBURBONSA-N 471.604 3.409 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=S)Nc2ccccc2C(F)(F)F)c1 9373683 SYHASVDSYFUCJY-UHFFFAOYSA-N 477.559 3.144 0 40 JGAB O=c1c2nccnc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1CCc1ccccc1 9405177 SQXJCZHTDLBVNN-UHFFFAOYSA-N 476.949 3.383 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 9439251 YRIFTIRORXCIOA-NRFANRHFSA-N 494.573 3.158 0 40 JGAB Cc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(OC(F)(F)F)cc3)c2=O)cc1Cl 9517813 FASGTZLPBIJZOF-UHFFFAOYSA-N 478.818 3.476 0 40 JGAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9545098 AHOUUGCBVYHZLB-OAHLLOKOSA-N 455.492 3.246 0 40 JGAB O=C(Nc1ccc(Br)cc1F)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9568797 JSEWDBJQHGDIAS-GFCCVEGCSA-N 450.264 3.286 0 40 JGAB CCOC(=O)c1c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)sc(C(=O)N(C)C)c1C 9646896 NZSPGFHQJPGFPJ-UHFFFAOYSA-N 456.524 3.057 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 9665075 YCBNKKQBJZKPQF-KRWDZBQOSA-N 457.335 3.328 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9712547 UOOHGAVFRQBNED-JOCHJYFZSA-N 486.590 3.155 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)ccc1F 9748664 NACAUSNPDQZMLA-IBGZPJMESA-N 475.586 3.439 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2F)c1 9749134 LCOFYIAISHCWBC-GOSISDBHSA-N 461.559 3.131 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 9789120 SKSPPJADZRBZJM-OAQYLSRUSA-N 494.573 3.110 0 40 JGAB Cc1cc(NC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)ccc1Br 9821463 KGCZDMCKFIVAEO-UHFFFAOYSA-N 467.323 3.400 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 10519055 PAQWEXIEIWHAJM-VIFPVBQESA-N 454.879 3.146 0 40 JGAB CC(C)CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12733397 JUVYAHSWECMVJZ-UHFFFAOYSA-N 488.606 3.420 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1 12736683 IAIHSTYOTOVKGM-UHFFFAOYSA-N 470.485 3.177 0 40 JGAB CSc1ccccc1NC(=O)CN(C)CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 12745283 FILSVUCNIBWEPX-UHFFFAOYSA-N 479.021 3.416 0 40 JGAB CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1 12887328 SJKOCRICVAZLJA-SONWIMMPSA-N 470.573 3.447 0 40 JGAB biogenic CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12972858 KOSLEIXQXUTEIU-WWKNUYBVSA-N 459.612 3.083 0 40 JGAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12974689 BSGGXRFCCYGJFR-UHFFFAOYSA-N 460.506 3.249 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)c1C 13038145 UPGAOTQUMJXEBQ-QGZVFWFLSA-N 495.557 3.387 0 40 JGAB CC(C)Cc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 13040326 WRDWWJNNLPTALX-LJQANCHMSA-N 461.603 3.208 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1 13127705 RVYFMCYSHVGBHE-UHFFFAOYSA-N 480.535 3.334 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(C(=O)c2ccccc2)CC1 13165397 CTGNEBQQVWEGTF-UHFFFAOYSA-N 476.533 3.249 0 40 JGAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O 13367800 WENVIACWNHYPLR-ZZQXNHALSA-N 487.593 3.091 0 40 JGAB biogenic,in-vitro CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501047 UUYLAUBBSVTDQT-VXKWHMMOSA-N 468.602 3.036 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 14110496 XRRTYNQBXZWODY-GOSISDBHSA-N 494.658 3.385 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4Cl)C3)sc2c1 14168167 JGRWONCCWFWUDZ-ZDUSSCGKSA-N 463.968 3.340 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 16695054 WOEZFTKQMADWOZ-ZIAGYGMSSA-N 473.879 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(SC)c3)CC2)cc1OC 19170641 WCCCJWKEAHZVGX-UHFFFAOYSA-N 450.582 3.465 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1)N1CCN(c2ccccc2)CC1 19859713 NSBFUHDJDHXJFD-LJQANCHMSA-N 462.015 3.231 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(OC)c(OC)c2)C1 20017531 ZNDGNASKBOMLOI-QGZVFWFLSA-N 497.013 3.473 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 22227572 BCERZXHKHJQFDI-UHFFFAOYSA-N 450.626 3.307 0 40 JGAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCSCc1ccsc1 22696824 KOGHJXJCDGCCOQ-QGZVFWFLSA-N 451.639 3.395 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 22733142 RQUOXCIRGTURCK-UHFFFAOYSA-N 477.630 3.250 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 22851665 NMEGYFSNIPBEMU-XMMPIXPASA-N 495.601 3.266 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1 22897312 PJAXNLZXLMYXAZ-UHFFFAOYSA-N 471.579 3.245 0 40 JGAB Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12 22997347 UXQBOVVUUIXZOU-UHFFFAOYSA-N 491.610 3.273 0 40 JGAB O=C(CN1CCN(Cc2cc(=O)n3ccccc3n2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 23292309 ZKYRRIJUDKQOPO-UHFFFAOYSA-N 479.890 3.123 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc1 24979981 KVDJWFGQEWTZBB-LJQANCHMSA-N 471.623 3.492 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25425473 YGAQKNGQRTWENT-OAQYLSRUSA-N 463.603 3.287 0 40 JGAB Cc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)cc1S(=O)(=O)N(C)C 26642924 DAOCUXDVWYOGSK-LJQANCHMSA-N 451.976 3.292 0 40 JGAB COc1cc([C@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@@H]2C)OCO4)cc(OC)c1OC(C)=O 31861689 ASBSTGZTKLVUCD-CKMSVJFGSA-N 471.506 3.177 0 40 JGAB Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32640211 PHBGGSAZTDNLMD-QZTJIDSGSA-N 494.436 3.471 0 40 JGAB CC(=O)Nc1cc(C)nn1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 32833615 ITDFCFRVUAUYGN-UHFFFAOYSA-N 453.524 3.067 0 40 JGAB COCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33279726 DCOCZFLAOYQBHP-UHFFFAOYSA-N 468.491 3.123 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSC1=Nc2cc(S(=O)(=O)CC)ccc2OC1 33301239 VAMVZPPKPZMIIT-UHFFFAOYSA-N 462.549 3.451 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Sc3nnc(-c4cccs4)n3-c3ccccc3)nc2)CC1 34872890 WUQGIKLUHALNDP-UHFFFAOYSA-N 498.659 3.478 0 40 JGAB CCOC(=O)C1=C(CN(CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@H]1c1ccccc1 36398756 MKDFADSTSZKLQF-JPYJTQIMSA-N 451.523 3.020 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3c(Cl)cccc3Cl)CC1)n2Cc1ccccc1 56952611 JXGQWLSMDXKPPI-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478375 STSGAUOEQADPGX-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccco1)OCO3 57643453 FJFIDDZHAFYFRR-UHFFFAOYSA-N 476.518 3.149 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)cc(=O)oc2c1 57722467 UWNCGHFHGJNQJO-QGZVFWFLSA-N 466.465 3.486 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)N1CCN(c2ccccc2F)CC1 67317948 UAPLODGFIYPXJU-UHFFFAOYSA-N 473.508 3.417 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)C(C)C)c1 103012886 DHDUDGLZWACJAD-IFRJPGMASA-N 477.671 3.412 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCc1ccccc1 214308505 LETOAPDGGAHBNA-KGENOOAVSA-N 468.531 3.169 0 40 JGAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)ccc21 215192576 KGIZRCIKRWGLFS-NGYBGAFCSA-N 457.895 3.496 0 40 JGAB C[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222671306 WQJAHIDGKNDUBK-GFCCVEGCSA-N 459.351 3.408 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223134801 UPLBVXQMVUKMPU-HXUWFJFHSA-N 499.633 3.253 0 40 JGAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 223715153 AMPVESPFAJBWIL-FQEVSTJZSA-N 466.987 3.360 0 40 JGAB COC(=O)CSc1nnc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)s1 223776976 WZHMZYPPIVQKOR-UHFFFAOYSA-N 485.429 3.416 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224606717 HRGWHGCVUYMQGA-JOCHJYFZSA-N 473.639 3.001 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c(OC)c1 225179161 ZQRFSBTXMMWNQU-UHFFFAOYSA-N 494.620 3.252 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1OC 225307872 KBKLLKOYZWKSSD-FCHUYYIVSA-N 451.552 3.191 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225580858 FMPQOSHXTCXINO-IBGZPJMESA-N 477.602 3.150 0 40 JGAB CCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 225780067 VBQXWJKHLZUNIY-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)CCOc3ccccc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257212200 CCIGFBBYNXODAP-YYIWULBPSA-N 496.648 3.109 0 40 JGAB O=C(C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1ccc(F)cc1)N1CCCCC1 257262753 LMRXQZIHAGEQFO-REWPJTCUSA-N 473.589 3.227 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260917355 GEHCYNWCXBDION-LJQANCHMSA-N 491.629 3.344 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261091326 UDTUHDMNSHBLKV-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408591357 LJFFKLXASCMGFV-INIZCTEOSA-N 452.960 3.074 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)CC1 408635595 FOTSYFHGZXELFQ-UHFFFAOYSA-N 480.627 3.129 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@H]5c5ccccc5)[C@H]4C3=O)c2)no1 408658904 JHKOQOJWKUDNRJ-LUWWFQEOSA-N 499.523 3.708 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc(C(=O)OC)c1 408704336 MGRMWIPSKKISJW-UHFFFAOYSA-N 482.514 3.341 0 40 JGAB O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 409051088 INQZMWZIQMLCKW-UHFFFAOYSA-N 469.969 3.265 0 40 JGAB COc1ccc(CCNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 409055176 DETSWCCICSSIJW-UHFFFAOYSA-N 486.565 3.393 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(C(=O)NCc3ccc(F)cc3)cc1)CC(=O)N2 524733485 MZQQVIDTKDAMNJ-LJQANCHMSA-N 496.506 3.390 0 40 JGAB Cc1nc(C)n(CCC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)n1 643561705 COCLKGUUMOIUIR-LJQANCHMSA-N 467.614 3.204 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 879996 PFEOTIPYJXYJSV-UHFFFAOYSA-N 470.570 3.207 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCC(Br)(Br)Br 2193116 IWMFXKMJHINILH-VIFPVBQESA-N 473.943 3.247 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3275757 UJQIWWQKRBKBJP-UHFFFAOYSA-N 452.385 3.066 0 40 JGAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(C3CC3)n2N)nc1C 3307388 ZDKUDFXYUJWTKR-UHFFFAOYSA-N 472.596 3.136 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 3358196 ZZWQVWRBIQIZJV-GOSISDBHSA-N 452.507 3.117 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H](c3ccco3)N(C)C)cc2)cc1 3456948 PESGSWPXTCKWQE-JOCHJYFZSA-N 471.579 3.211 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)O)cc2)c1 8723748 YPYXILUMQNBWHV-MRXNPFEDSA-N 450.516 3.455 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1 8775573 FNMNPHVVHRQICE-UHFFFAOYSA-N 463.921 3.190 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCCO3)c1 8995289 WCOYYHIICKYXQR-UHFFFAOYSA-N 480.565 3.362 0 40 JGAB O=C(Nc1c(-c2ccccc2)nc2sccn12)c1cccc(S(=O)(=O)N2CCOCC2)c1 9056704 BLUXBFDFILGAIB-UHFFFAOYSA-N 468.560 3.336 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9128183 NPZYRUKUOWDRNL-UHFFFAOYSA-N 485.496 3.360 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9130846 WSHKADPPAHTSNH-UHFFFAOYSA-N 471.608 3.399 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 9187187 OSFRPBKKDKLACQ-UCQKPKSFSA-N 487.537 3.492 0 40 JGAB CCn1cc2nc(SCC(=O)NCc3ccccc3)n(Cc3ccc(OC)cc3)c(=O)c2n1 9299851 LHBIXZNNGPAHAU-UHFFFAOYSA-N 463.563 3.078 0 40 JGAB CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1 9405023 ZKHBGELXUNMQPG-UHFFFAOYSA-N 492.579 3.340 0 40 JGAB CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1 9518194 RPEKTCNECTULGM-UHFFFAOYSA-N 459.478 3.176 0 40 JGAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(F)cc4F)nn23)cc1 9578445 DJESTEFEJBBWDO-UHFFFAOYSA-N 482.516 3.414 0 40 JGAB Cc1nn2c(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)o3)nnc2c2ccccc12 9579906 PVEQYRPOCRSTEO-UHFFFAOYSA-N 474.546 3.357 0 40 JGAB CCCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)CCC3)c(=O)n2Cc1ccccc1 9603223 NSLMUCOPSZJFMY-UHFFFAOYSA-N 471.561 3.336 0 40 JGAB CCn1c(CN2CCC[C@@H]2c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9672254 DVZCHOVQAOVQGE-HXUWFJFHSA-N 460.625 3.476 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713345 NGTAYUVVRPBRJR-UHFFFAOYSA-N 473.533 3.241 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 9884996 JCAFFIGNSYAQTI-UHFFFAOYSA-N 485.562 3.101 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCCC1 10544089 GRMOVICAMAOBSD-PMACEKPBSA-N 465.660 3.358 0 40 JGAB CCN1CCN(c2ccccc2NC(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1 12551243 YVGBYWBRPSMZQG-UHFFFAOYSA-N 484.398 3.330 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 12692769 PDOQZTULYUMGTA-QZTJIDSGSA-N 477.517 3.236 0 40 JGAB COc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccccc3Br)sc2c1 12822887 HLLOEEXPMHCHMH-UHFFFAOYSA-N 470.370 3.375 0 40 JGAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12927573 BUKDBRDTLQQHPK-UHFFFAOYSA-N 490.969 3.334 0 40 JGAB CCCCNC(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n12 13085819 XOTHTCBBUMGOJB-CALCHBBNSA-N 456.616 3.482 0 40 JGAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCN3CCOCC3)c3cccs3)n2)cc1 13146683 KSWWUXCFBGVPHA-LJQANCHMSA-N 473.624 3.214 0 40 JGAB COc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1 13504413 PPXQXMZBGFBJCO-NFBKMPQASA-N 468.989 3.426 0 40 JGAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507060 CIAWCBBJRPVDFD-DHLKQENFSA-N 481.593 3.380 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508253 OREKNCSIAURSQG-DEOSSOPVSA-N 479.487 3.247 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 13633426 DVOUCMLGMJOOJJ-UHFFFAOYSA-N 459.612 3.062 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)CC2)cc1 14184581 LFZWCVNASUISLS-OAQYLSRUSA-N 486.012 3.424 0 40 JGAB COc1ccc(CCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1 15780607 VHHMVOADMDHREI-UHFFFAOYSA-N 476.570 3.115 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(Cc2ccccc2)CC1 16026204 BNLQCZWZYJPTFF-UHFFFAOYSA-N 491.613 3.405 0 40 JGAB COc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4OC)c3n2)cc1OC 16974258 XTWFDKCWDDKSMF-UHFFFAOYSA-N 467.507 3.278 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCc2c(C)nc3nc(SC)nn3c2C)c1C 17217863 TWPLLVUIZBTLNZ-HNNXBMFYSA-N 487.582 3.332 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3n2CCN3c2ccc(OC)cc2)cc1 17306542 XPYGXCLTBNHOJQ-UHFFFAOYSA-N 453.524 3.346 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)N(C)C)c1 20244805 VGTOSRGMHYBILG-UHFFFAOYSA-N 484.578 3.078 0 40 JGAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)c2Cl)cc1 21611086 ZFSNBJUNGSTHHA-VAWYXSNFSA-N 466.925 3.496 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 21822140 GNWYOANSCAPPFO-UHFFFAOYSA-N 492.645 3.283 0 40 JGAB Cn1c(=O)c2c(ncn2[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n(C)c1=O 21984131 JACDWTVFFOERLJ-MRXNPFEDSA-N 491.857 3.334 0 40 JGAB O=C(COC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1cccs1 22206651 YXEXAWLEDJTSLU-UHFFFAOYSA-N 462.524 3.090 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 22373669 VVINFDLFVNXYHE-UHFFFAOYSA-N 480.590 3.332 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCc2nc(-c3ccc(C)cc3)no2)N2CCOCC2)cc1OC 22703117 PZRFVHHKVHVSBZ-OAQYLSRUSA-N 480.565 3.185 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCOCC2)cc1 23989910 XXBJPBAGPBGQJH-XUZZJYLKSA-N 466.582 3.129 0 40 JGAB O=C(OCc1coc(-c2ccccc2)n1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 24294838 IVUYAQNGROTNNX-UHFFFAOYSA-N 484.530 3.257 0 40 JGAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(CC(F)(F)F)CC1 24527969 YIIYFDOPOUNJGO-UHFFFAOYSA-N 466.117 3.080 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 24836052 BHROODRUHJLXDF-LJQANCHMSA-N 491.560 3.124 0 40 JGAB C[C@@H](OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)N(c1nccs1)C1CCCCC1 25802547 GWQRFDVKBWZHIY-OAHLLOKOSA-N 470.551 3.106 0 40 JGAB O=C(CSc1ccc2ccccc2n1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 26847212 UYNSNJQIZZZZJH-SFQUDFHCSA-N 453.589 3.472 0 40 JGAB COc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C)OCO5)n2)c(OC)c1 33279701 GCHXLHBFWJPHQP-UHFFFAOYSA-N 454.464 3.022 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1C 34854157 AYRZIFAQODTDOL-XMMPIXPASA-N 469.651 3.420 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C(=O)c1c(-c2ccccc2)nc2ccccn12 34854726 ONWQYBQQXPHTDD-XDJHFCHBSA-N 497.536 3.432 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCCC3)n2)c1 41104860 VEUSZFFZIJEWDG-SFHVURJKSA-N 468.579 3.401 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(-n4ccnc4)cc3)Oc3ccccc32)cc1 44900888 FZGFKGMNVAXCKE-VWLOTQADSA-N 488.569 3.453 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1 46641849 ZRRAZYZTRDESJK-QHCPKHFHSA-N 452.580 3.267 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCCC3=CCCCC3)c2=O)c1 57426821 XTKGMNOPUMYKSJ-UHFFFAOYSA-N 453.564 3.288 0 40 JGAB C[C@@H]1CCC[C@@H](N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc3c(c2)OCO3)[C@@H]1C 58175758 RSRLVRDTTGABOT-CBGDNZLLSA-N 473.595 3.328 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 62566465 PZRUZZYBOIPJQF-HFJWLAOPSA-N 487.556 3.395 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205197 HELJHDTZXPDSGQ-IBGZPJMESA-N 478.977 3.064 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1 67225694 WABBKUXNFXFCHZ-UHFFFAOYSA-N 477.546 3.305 0 40 JGAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(C(=O)NC3CC3)c1)C2=O 89941982 VDSKSDFBVSJAGY-UHFFFAOYSA-N 454.571 3.434 0 40 JGAB COc1cc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc(OC)c1OCC(N)=O 96920261 FOGBXTFFHJGGMV-LHHJGKSTSA-N 451.262 3.219 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1 100399176 PLMWNQYWZSDOMT-RONBOSOKSA-N 486.524 3.355 0 40 JGAB Cc1cccc(NC(=O)[C@H]2CCCN(CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 106531852 OCEOSVMMVZINGH-KSFYIVLOSA-N 475.471 3.008 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 139014261 XQZPURKZXBWJSG-PXNSSMCTSA-N 452.507 3.345 0 40 JGAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223027341 SKVSXBFPEYFJIS-HSZRJFAPSA-N 466.965 3.467 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223054705 VEAGYQVBHUHSKI-NRFANRHFSA-N 477.602 3.234 0 40 JGAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 224704225 QYOAEGKXYWOAIE-QHCPKHFHSA-N 455.624 3.390 0 40 JGAB COC(=O)c1ccc(NC(=S)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 225223892 WNAZWLFTSHLXRN-UHFFFAOYSA-N 459.568 3.014 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccccc4C)no3)CC2)cc1 225484049 XPJNPRYUMOSLNJ-UHFFFAOYSA-N 468.579 3.413 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)CC1 226047573 KAFZCSACGGSOKI-UHFFFAOYSA-N 480.970 3.203 0 40 JGAB CCOc1ccc(CN(C[C@@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 245228861 HUUOIGQFSQXBIP-VQTJNVASSA-N 453.988 3.168 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 245242250 RNWRRQDKHHSLOB-IGCWHWMGSA-N 482.536 3.198 0 40 JGAB COc1ccccc1[C@H]1CN(C(=O)c2ccccc2CN2CCOCC2)C[C@@]12CCCCC(=O)N2 257222173 DSFIKRZFOQQNGX-YWEHKCAJSA-N 477.605 3.196 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1 408592375 MGZCKZGWQQGPBP-VIZOYTHASA-N 461.268 3.014 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1 408655979 DXGXDAJXUMIJAV-ITEAAPOESA-N 477.517 3.366 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408664839 PMAJNFPNPAUOOS-RCQCCBJZSA-N 472.541 3.149 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 408693315 NSELSZCVRAAZNE-MRXNPFEDSA-N 459.568 3.260 0 40 JGAB CCOc1c(O)cc(/C=c2/sc3nc4cc(Br)cnc4n3c2=O)cc1Cl 408974902 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453.923 3.022 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 3426458 LHRQOTAZCFSCDA-AWEZNQCLSA-N 459.549 3.244 0 40 JGAB Fc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)NC5CCCCC5)CO[C@H]34)n2)c1 5440401 XHEAYFTVGZBMOU-UWHLTILDSA-N 457.575 3.026 0 40 JGAB biogenic,in-vitro CCC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 8677496 ZDYCZYXJKQFZOO-GMAHTHKFSA-N 468.602 3.300 0 40 JGAB CN(c1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1)S(=O)(=O)c1ccccc1 8825328 YZHGXWHNUVCPNP-UHFFFAOYSA-N 475.526 3.387 0 40 JGAB CCCCc1ccc(-n2nnnc2SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 8965942 RCYBQQKADMADQA-OAQYLSRUSA-N 485.635 3.317 0 40 JGAB Cc1nn(CC(=O)N(CCc2ccccc2)Cc2cccs2)c(C)c1S(=O)(=O)N(C)C 9048269 KTJLCORSBOQCGA-UHFFFAOYSA-N 460.625 3.083 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CCN(c2ccccc2F)CC1 9208869 GXAPJEMLNJTLKL-UHFFFAOYSA-N 492.642 3.226 0 40 JGAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c1 9210762 GBTSDAMJQFONQH-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 9365885 IUKJTBIUWHAHIO-MRXNPFEDSA-N 467.551 3.011 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ncccc34)CC2)cc1OC 9412231 NEOXAMOTGMGSTA-UHFFFAOYSA-N 455.536 3.291 0 40 JGAB O=C1CN(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c2ccccc2N1 9469424 USJALUOUBIYDNV-UHFFFAOYSA-N 480.569 3.470 0 40 JGAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(c2ccncc2)CC1 9494437 YTFOSUFSJAAGEB-UHFFFAOYSA-N 467.573 3.316 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)c1 9539687 KCJUFIUJXOOSCA-CEXWTWQISA-N 474.579 3.285 0 40 JGAB CCOc1ncccc1C(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9664620 OFFNQOLJEOCZQM-UHFFFAOYSA-N 489.576 3.498 0 40 JGAB C[C@@H]1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c2ccccc2S1 9683460 PJFKUTRXSTZXLV-OYLFLEFRSA-N 467.547 3.142 0 40 JGAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9733498 KAWOWTCMYBWSGC-UHFFFAOYSA-N 477.530 3.129 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)cc1 9744730 VQWGVDPKCMAUPJ-LJQANCHMSA-N 463.987 3.337 0 40 JGAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc2c(c1)OCO2 9831240 OCJZCUNNRPWVIB-UHFFFAOYSA-N 481.512 3.070 0 40 JGAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc21 10050398 SKKTXVPERNFVCU-HSZRJFAPSA-N 494.544 3.427 0 40 JGAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12484393 OPUDHPBJCYHTKL-UHFFFAOYSA-N 470.378 3.416 0 40 JGAB Cc1ccc(/C=C2/SC(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 12659578 XEPJIXRLJNTPPY-TYJLCGHTSA-N 463.559 3.229 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@H](c1ccc(F)cc1)c1cccs1 12694302 GDIALBNFDUILFL-WIOPSUGQSA-N 495.576 3.219 0 40 JGAB CNC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccccc2F)n1[C@@H](C)COC)c1ccccc1 12743161 ODXZRJRODUEBLG-YWZLYKJASA-N 487.557 3.493 0 40 JGAB CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1OCC 12853012 JQXURAGBRWHPHO-RTBURBONSA-N 490.622 3.254 0 40 JGAB COc1ccc(CC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 13012863 XNOQAEUPVDTRFN-UHFFFAOYSA-N 474.623 3.215 0 40 JGAB COc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 13058814 LZLIGEHHGVIZHO-UHFFFAOYSA-N 451.976 3.204 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 13064481 ZHSDPDWYPNCZTA-NRFANRHFSA-N 482.585 3.218 0 40 JGAB Cc1ccc(N2C(=O)N(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)C(=O)[C@@H]2C)cc1 13097720 PZEPODDKEABORO-FQEVSTJZSA-N 484.622 3.240 0 40 JGAB COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(OC)cc1NC(=O)c1ccccc1 13108874 QWNUZOZGYVOYDW-UHFFFAOYSA-N 483.546 3.459 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1 13148481 UZGPSSWPLMAWBQ-XMMPIXPASA-N 482.500 3.206 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)CC)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502767 PJFYALBGIIITDY-IBGZPJMESA-N 465.641 3.139 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1OC 13506685 OOMMQRGTBNBUMG-XMMPIXPASA-N 495.532 3.453 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 14128628 UJRCLMYPVUZBAO-IRLDBZIGSA-N 473.529 3.291 0 40 JGAB O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 14145232 QYOUQWVKEPFOMM-NVMNQCDNSA-N 486.912 3.042 0 40 JGAB C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14162835 OPPDPDQYDSLMLM-AWEZNQCLSA-N 496.618 3.378 0 40 JGAB C[C@@H](c1ccccc1)n1c(SCc2nc(N)nc(N)n2)nc2ccc(Br)cc2c1=O 14254580 RPZKKIFOJQJPGP-NSHDSACASA-N 484.383 3.410 0 40 JGAB CCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(N)c(=O)c2c1C 17297274 CAFHAGOGNTYAJD-UHFFFAOYSA-N 482.381 3.394 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19940724 FXISVLYKOZEUTQ-ZEQKJWHPSA-N 499.619 3.168 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCC(=O)N2CCc3sccc3C2)cc1 22080934 BZKNOZSUDWKISR-UHFFFAOYSA-N 459.527 3.497 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3noc(-c4ccsc4)n3)c12 23006767 HYSRAZINXPFADE-HNNXBMFYSA-N 499.574 3.445 0 40 JGAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 23874219 CKJIFLUADQUSFO-NHCUHLMSSA-N 463.534 3.302 0 40 JGAB COc1ccc(-c2nnc(CN3C(=O)N[C@](C)(c4ccccc4Br)C3=O)o2)cc1 23936227 JCNOAVLIHYCTMR-HXUWFJFHSA-N 457.284 3.475 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cn1C 25054434 JXTSNIZYAPFDGU-UHFFFAOYSA-N 499.545 3.025 0 40 JGAB COc1cc(C)c(CN2CCN(C(=O)CSc3ncnc4ccccc34)CC2)cc1OC 25456431 BEIMRCYGIYRJQP-UHFFFAOYSA-N 452.580 3.392 0 40 JGAB O=S(=O)(CCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)cc1 25784849 RLEQKYNZQAHIFB-UHFFFAOYSA-N 496.960 3.139 0 40 JGAB Cc1cc(N2CCN(CC(=O)N(C)Cc3ccccc3Br)CC2)nc(C(C)C)n1 29632134 HYCQREUNQKUXBO-UHFFFAOYSA-N 460.420 3.452 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2c(C)cccc2C)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640080 KTDSHDOEPFEFJU-AEFFLSMTSA-N 459.593 3.026 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)n2cc(Cl)ccc2n1 32753431 BZMSAKWHUCWHAZ-GOSISDBHSA-N 457.914 3.028 0 40 JGAB Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 34868787 WKYRGINHWHAMES-PRHHBONVSA-N 455.436 3.445 0 40 JGAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)CNC(=O)c2ccccc2)c1 35806097 YVCZOGRZHLJHNX-DSBYRVASSA-N 452.551 3.329 0 40 JGAB biogenic CC[C@H](C)NC(=O)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 40121972 WYKBUKIDEWGPSB-PXNSSMCTSA-N 475.586 3.071 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607072 KYVDOWVIRPHMCV-XMMPIXPASA-N 488.592 3.467 0 40 JGAB CN(CCS(=O)(=O)N[C@@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 62575393 STKVLIOZLOVUNA-QFIPXVFZSA-N 480.558 3.294 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 67218617 WZBQPYCFCXTOTJ-UHFFFAOYSA-N 481.505 3.477 0 40 JGAB Cn1c(=O)c2ccccc2n2c(CN(Cc3ccc(C(=O)NC4CC4)cc3)Cc3ccco3)nnc12 84297870 SVONUFWFKPSAMB-UHFFFAOYSA-N 482.544 3.269 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 96371245 GYLFSCDNBMWCSA-INIZCTEOSA-N 469.890 3.476 0 40 JGAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)c3CO2)cc1 97151767 PGOBRZYHUMJXAK-QHCPKHFHSA-N 481.597 3.249 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 100749828 WNUPRTGQRHBXBU-DRRJAYDASA-N 457.482 3.292 0 40 JGAB C[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 102751668 DMUBNBDPHCNFHH-ILXRZTDVSA-N 494.610 3.335 0 40 JGAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 108028144 OSWAUQHLOFHMEV-UHFFFAOYSA-N 465.575 3.250 0 40 JGAB COc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222598529 SBSCHPUBIOXFMG-HNNXBMFYSA-N 452.960 3.421 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 222983425 MBTXYFWSKCVLGA-LJQANCHMSA-N 455.624 3.301 0 40 JGAB O=C(NCCOc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224232843 WNZUTXFXYTTZQQ-JOCHJYFZSA-N 472.950 3.492 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224269710 WKLUPBINTUEJOB-IBGZPJMESA-N 494.057 3.458 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl 224990886 KZVOTGUXJABXMY-UHFFFAOYSA-N 458.367 3.235 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)c1 225050697 ZPPVALOHLIYSHZ-UHFFFAOYSA-N 459.593 3.089 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225225069 QHVGXJMKAGJKJR-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225390830 PXCJNGCEDPGWKJ-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225502225 AASAIBSTQWRNJY-NFBKMPQASA-N 473.639 3.483 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260774611 XWJFHCSORKIOIX-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB CC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1 260805426 CTXSQIUSVWNHAC-KXBFYZLASA-N 450.557 3.134 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 408595792 USQYIVLFBHCLFQ-KRWDZBQOSA-N 496.004 3.237 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2CC)S(C)(=O)=O)sc2c1CCC2 408601705 BIVGHYLNSVPGCL-UHFFFAOYSA-N 450.582 3.381 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc(C(=O)OC)c1 408613976 ZJPWIYUJKPIWOR-UHFFFAOYSA-N 496.541 3.478 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2)C1 408646207 VUIQJPLATIZLDE-PYWGDQOMSA-N 468.509 3.203 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 408669749 OGCFPDGLMYFNMQ-FQEVSTJZSA-N 452.507 3.030 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 409359569 PAGROTPLRJHBTK-WOJGMQOQSA-N 458.492 3.396 0 40 JGAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCn4nc(C)cc4C)c3)CC[C@@H]2O)c1 585281183 GBNZJCXMJLFMMQ-SVBPBHIXSA-N 465.594 3.264 0 40 JGAB CCCn1c(SCCCn2cnc3c(N)ncnc32)nc2ccc(Br)cc2c1=O 588350551 GILJJSQRVNGGGV-UHFFFAOYSA-N 474.388 3.473 0 40 JGAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN3CCN(C(C)C)CC3)Cc3ccccc31)N2CC 2037940835 OPIJCUZDIOQWJH-FTJBHMTQSA-N 497.728 3.431 0 40 JGAB COc1cccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)C3)n2)c1 1360470 XASKTDPQWRAFDS-QGZVFWFLSA-N 456.524 3.272 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1=O 1946938 VXLZEYVJZYIABC-UHFFFAOYSA-N 464.396 3.133 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2301367 IHNFRJIPKXHTMR-CNSVBDKNSA-N 468.962 3.460 0 40 JGAB Nn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1F 2647317 VNAGDEKQLHGWAD-UHFFFAOYSA-N 469.283 3.133 0 40 JGAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCc4ccccc4C3)c21 4757918 BYQVQNGPWTVVBL-UHFFFAOYSA-N 491.407 3.107 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC(C)CC1 6149220 BJGZWETXPHRLQP-OAQYLSRUSA-N 452.559 3.252 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501290 TWEMNYOZMJSPRW-QGZVFWFLSA-N 458.588 3.415 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3cccc(OC)c3)n2CC)n1 6878476 FQMMUAYLIBBLJF-UHFFFAOYSA-N 491.595 3.179 0 40 JGAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21 8703979 GBDVQKWSDOIRKG-UHFFFAOYSA-N 491.635 3.351 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)c1cccc(Cl)c1 8721314 QPKGATOSZKCRHJ-NSHDSACASA-N 450.925 3.380 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1cccs1)C[C@H]1CCCO1 8769005 OPSFZHAOZRQHAD-QGZVFWFLSA-N 485.027 3.244 0 40 JGAB NC(=O)C1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(Cl)cc4)sc3c2)CC1 8992975 RJYUHYLGWGUMKQ-UHFFFAOYSA-N 478.983 3.088 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9379243 NQEXUGKYVYKJKI-FQEVSTJZSA-N 488.997 3.373 0 40 JGAB CCn1cnc2c1c(=O)n(CCOc1cccc(Br)c1)c(=O)n2Cc1ccccc1 9440673 UQUWXINBSRRTAY-UHFFFAOYSA-N 469.339 3.269 0 40 JGAB COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1 9519698 KBHXAWBXRFNXRZ-UHFFFAOYSA-N 499.589 3.083 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9600968 BTNYUVPVMSGIQU-UHFFFAOYSA-N 494.013 3.140 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1 9625974 KHJLHIQLPGLSQN-HXUWFJFHSA-N 459.612 3.205 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(CSc2nc3cc(S(N)(=O)=O)ccc3n2CC)n1 9670099 WFUMQDQILQZOCY-UHFFFAOYSA-N 484.611 3.069 0 40 JGAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 9792495 VRNRKAYHNDVSIA-UHFFFAOYSA-N 486.623 3.266 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 9797419 IEIRBNXSSRITDP-UHFFFAOYSA-N 470.528 3.375 0 40 JGAB Cn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9821340 YWVWUCANYPGIDS-UHFFFAOYSA-N 458.396 3.228 0 40 JGAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)c12 10772109 XOKJVWRTMLUOMQ-UHFFFAOYSA-N 469.545 3.449 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N3CC=C(c4c(OC)cc(OC)cc4OC)CC3)CC2=O)c(OC)c1 11918419 PEIBUNZKNSMOIN-GOSISDBHSA-N 496.560 3.398 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12857000 AGHGYOQXETXFQI-UHFFFAOYSA-N 464.469 3.038 0 40 JGAB C[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12919343 FWLDEJVLOYIYDP-GOSISDBHSA-N 488.519 3.307 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 13112880 VQJAVVGERKKXRZ-BVZFJXPGSA-N 492.601 3.371 0 40 JGAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495505 JORQLLYKFZWWQW-RJGXRXQPSA-N 480.613 3.443 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13508288 XIGLELOOXUVMNX-QHCPKHFHSA-N 481.553 3.165 0 40 JGAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1 15207512 AZUZRPROMIAPCZ-QGZVFWFLSA-N 481.622 3.204 0 40 JGAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 17907396 XYBIXRJXGOTGNU-UHFFFAOYSA-N 469.013 3.375 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 19221910 IHYZWJHBNZHZLH-QHCPKHFHSA-N 487.564 3.079 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)ccc2Cl)C[C@@H](C)O1 21139008 VEDFPHRQJPNFNF-WNKDZCFJSA-N 487.018 3.084 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1C[C@H]1COc2ccccc2O1 22123410 ZHKWSVLSECUXDH-FQEVSTJZSA-N 498.557 3.356 0 40 JGAB Cc1cc(C)c(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)c(C)c1 22250340 NLLFQOYDWHPQOR-UHFFFAOYSA-N 452.960 3.304 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)NC[C@@H](c3cccs3)N3CCOCC3)[nH]c(=O)c2c1C 22465137 NUDKZYPPZSAFQD-HOTGVXAUSA-N 492.692 3.474 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1 32892924 LIZPWGLBGQNXSV-GOSISDBHSA-N 470.595 3.378 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@@H](C(=O)N(C)C)c4ccccc4)CC3)cccc2c1 32899317 JRPPJKLSRPXSDT-XMMPIXPASA-N 495.601 3.317 0 40 JGAB Cn1c(SCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)nc2ccccc21 32983183 IARJGIVELXVIGY-MRXNPFEDSA-N 463.563 3.110 0 40 JGAB C[C@@H](NC(=O)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1)c1ccc(F)cc1 33301045 PWUFGDQXHJCLPF-GOSISDBHSA-N 474.602 3.489 0 40 JGAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 36339823 APQYJHKUJPIBAB-XMMPIXPASA-N 486.569 3.441 0 40 JGAB Cc1nn2cccnc2c1C(=O)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 40151893 TZZMFNMFOXCPEO-UHFFFAOYSA-N 464.503 3.261 0 40 JGAB COc1cccc([C@@H]2[C@@H](Oc3ccccc3F)C(=O)N2CCCCN2CCOCC2)c1OC 48251043 OEZGEHSHSFBSSD-ISKFKSNPSA-N 458.530 3.286 0 40 JGAB C[C@@H]1CN([C@@H](CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2c(F)cccc2Cl)CCO1 48287683 MKJJFCWHOKJCTK-IERDGZPVSA-N 496.004 3.346 0 40 JGAB CCOC(=O)CCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 48354013 PDTCQFXKLXIJTQ-UHFFFAOYSA-N 460.552 3.301 0 40 JGAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 67190004 FBHIEDJWCWVUPY-UHFFFAOYSA-N 454.943 3.410 0 40 JGAB COc1cc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc(OC)c1 67301642 WNBIGQNYDKKVMZ-UHFFFAOYSA-N 457.914 3.063 0 40 JGAB O=C(CSc1nccn1Cc1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 70015699 KNQMPOPYOWOIBQ-CPNJWEJPSA-N 479.587 3.271 0 40 JGAB CCOC(=O)c1csc(NC(=O)[C@H]2c3ccccc3C(=O)N(CCOC)C23CCCC3)n1 71282853 AMXNXWFTDGCQEF-GOSISDBHSA-N 457.552 3.457 0 40 JGAB COC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100950663 YCXGMQQBYLLMRS-ZBFHGGJFSA-N 462.687 3.010 0 40 JGAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN(CCOc2ccccc2)CC1 101375032 FDODYQRDKITPIW-UHFFFAOYSA-N 475.589 3.100 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222617588 SPYQOHSKPAAEFE-HNNXBMFYSA-N 465.522 3.384 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1 222655339 IVBHDOAYIDIZME-UHFFFAOYSA-N 467.385 3.352 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 223106046 KVDFJFSSEFEWCH-FQEVSTJZSA-N 473.639 3.136 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1CCCN1CCOCC1 223178329 LDEFZEHSFHONCO-PKTZIBPZSA-N 451.596 3.219 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)OCO2 223473915 DANHUMSUBOBDAT-UHFFFAOYSA-N 480.955 3.382 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223553772 NZJRCVKDENSBOD-JOCHJYFZSA-N 487.666 3.463 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 225003475 CRSLJTMSENZRMU-UHFFFAOYSA-N 478.014 3.357 0 40 JGAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225062213 DZWFHUMTQWYGDF-HNNXBMFYSA-N 483.999 3.445 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cc1 225278225 WFRIBKVHQFHUAX-HXUWFJFHSA-N 452.532 3.390 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1 226074068 GRWCEWNJAODCLA-UHFFFAOYSA-N 474.554 3.460 0 40 JGAB CCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257254403 KCXTZMCQALBEEL-UWJYYQICSA-N 475.973 3.357 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260776898 YCBOCGBPALGEBL-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1OC 260897512 MQNACIDSDVNMMI-GFCCVEGCSA-N 462.446 3.396 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1NC(=O)c1cccc(Cl)c1 408555451 AWEFLSUMGTWWEB-UHFFFAOYSA-N 451.976 3.317 0 40 JGAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1 408560413 ZEZNNPSBMGDKBW-UHFFFAOYSA-N 472.394 3.337 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 408646440 PEAVXKANNWVRTF-SFHVURJKSA-N 468.506 3.187 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 409021862 CJNUFJOGBGBOIW-YMFQVDJJSA-N 468.962 3.460 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409061811 IMLQMPBIXWBZAL-UHFFFAOYSA-N 467.551 3.054 0 40 JGAB CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(NC(=O)[C@@H]2CCCO2)c1 516352351 JIAHJJSQGPNBRB-ZEQRLZLVSA-N 476.577 3.285 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(C(=O)NCc3ccccc3)cc1)CC(=O)N2 524735238 KKLFPIXHSKHLPT-IBGZPJMESA-N 478.516 3.251 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 914639 OXMXGIVQRZTFGR-FQEVSTJZSA-N 484.574 3.301 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4)CC3)cc21 2352687 KPOSUSCFOQNLEN-UHFFFAOYSA-N 454.527 3.378 0 40 JGAB COc1cc(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc(OC)c1 2652975 YEOMLEHDILRSLQ-UHFFFAOYSA-N 451.455 3.008 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)C[C@H]2C)c1 2975377 RTFHNTOMGOWHKP-MRXNPFEDSA-N 466.563 3.224 0 40 JGAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 3240628 HUFYZZNXSRANNN-UHFFFAOYSA-N 453.472 3.298 0 40 JGAB O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1ncc(Cl)cc1Cl 3261234 BIVGJMANOPHMBQ-UHFFFAOYSA-N 461.099 3.063 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)n1OCc1ccccc1 3457106 MXHWMZWFYWOIGG-UHFFFAOYSA-N 470.547 3.024 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 4176493 BHOPTXQDKWCXCT-UBUCZLFOSA-N 454.320 3.494 0 40 JGAB CCOC(=O)[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 5328363 KFOSCNCDHCQHRR-FJGOKHBRSA-N 470.474 3.023 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)NCCc2nc3ccccc3[nH]2)cc1 8684712 MCXALPGUBHKYTE-HMAPJEAMSA-N 484.512 3.430 0 40 JGAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCc3nc(-c4ccncc4)no3)n2)cc1 8718330 AMWCDVZZVJWSBQ-UHFFFAOYSA-N 470.536 3.198 0 40 JGAB COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1 8822787 SAMBBLSMANKAFN-UHFFFAOYSA-N 457.537 3.488 0 40 JGAB CCCCCn1c(SCC(=O)N2CCOCC2)nc2ccc(Br)cc2c1=O 8855901 YEVJUQGOVHJELW-UHFFFAOYSA-N 454.390 3.300 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 8862351 MRAILTBBXRBGIO-UPCLLVRISA-N 450.543 3.111 0 40 JGAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCC)[C@]12C(=O)Nc1ccc(Br)cc12 9076259 XOUOULFZRQBGFE-NRFANRHFSA-N 479.327 3.020 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)CSc2ncnc3sccc23)sc2c1CCCC2 9284346 VSVRQWSJPQTGRH-UHFFFAOYSA-N 462.578 3.005 0 40 JGAB COCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 9287978 UXXOJBCZFCLMDS-HXUWFJFHSA-N 457.552 3.071 0 40 JGAB CCCCn1c(=O)n(CC(=O)c2ccc3c(c2)OCCCO3)c(=O)c2c1ncn2CCC(C)C 9366899 FFKZGUDMWQPHJP-UHFFFAOYSA-N 468.554 3.250 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3nc4ccccc4s3)CC2)c(C)c1 9464777 YJIDKVXWXUISRA-MDZDMXLPSA-N 499.614 3.003 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1nc2ccccc2s1 9578389 FGKUQVDTLKKPNW-UHFFFAOYSA-N 489.586 3.437 0 40 JGAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 9613124 MOYRIXZIPANWHH-UHFFFAOYSA-N 464.474 3.408 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c1 9661767 JWGUNJJQXVLLJP-UHFFFAOYSA-N 494.875 3.170 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1OC 9665208 ALHSMVPORDXDFC-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB CCOc1ccc(CCNC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1OCC 9671143 BFWHXZPPQQOQER-UHFFFAOYSA-N 489.565 3.345 0 40 JGAB CCOc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2C)cc1S(=O)(=O)N1CCCC1 9723821 ZRJOUNOEMVPEIU-INIZCTEOSA-N 463.625 3.489 0 40 JGAB O=C(CSCc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849881 WNWRPHKHIIOZIA-UHFFFAOYSA-N 479.997 3.446 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc12 10214244 JGJHIIZJYYUING-UHFFFAOYSA-N 462.597 3.335 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2CN2CCCCC2)cc1 10280789 LEWPFHBAHGGFPM-UHFFFAOYSA-N 459.612 3.056 0 40 JGAB C[C@@H](OC(=O)COc1ccc2oc3c(c2c1)CCCC3)C(=O)NNC(=O)c1ccc(F)cc1 11229827 BBWDTBKDJJOWSF-CQSZACIVSA-N 454.454 3.222 0 40 JGAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12556774 HAJHIBJNLWOSJA-UHFFFAOYSA-N 498.939 3.378 0 40 JGAB CC(C)[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)c1cccs1 12575539 BRMBSLRIRMOZBO-QHCPKHFHSA-N 490.651 3.102 0 40 JGAB COc1ccc(NC(=O)CSc2nccn2-c2ccc(C)cc2C)cc1S(=O)(=O)N(C)C 12603848 XVGHIESSLPCYPP-UHFFFAOYSA-N 474.608 3.479 0 40 JGAB C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 12807976 MEORYIXHWNTNAH-NSHDSACASA-N 471.819 3.440 0 40 JGAB C[C@]12C(=O)N(c3ccccc3C(=O)NC[C@H]3CCCO3)C(=O)N1CCc1c2[nH]c2ccccc12 12863102 ZOTWHTSKMBKRHU-DXPJPUQTSA-N 458.518 3.317 0 40 JGAB biogenic CCOC(=O)C1=C(CSc2nnnn2-c2cc(C)ccc2OC)NC(=O)N[C@H]1c1cccs1 13038694 MWDCSTIRYMAADX-SFHVURJKSA-N 486.579 3.004 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 13040781 JIGDORJZOLETNY-SFHVURJKSA-N 474.579 3.122 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ccccc2OC)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716240 MBXVCLDASNZVJI-NRFANRHFSA-N 459.612 3.205 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@H](Cc4ccccc4)C3=O)[C@@H](c3ccco3)C2)cc1 14067447 ZSENUPZAOKUVBH-FGZHOGPDSA-N 456.502 3.429 0 40 JGAB O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1cc(F)ccc1F 14228752 NVFVJKAVDPQMRP-UNOMPAQXSA-N 451.389 3.391 0 40 JGAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2cc(F)ccc2F)n1C 15859272 CISGWKPVGXQVTC-UHFFFAOYSA-N 470.505 3.040 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 15990513 MOHFQPPRBKPQLG-BQJUDKOJSA-N 481.867 3.001 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)cc2)C1 16091198 RJUHHYIIRFLKKD-IYBDPMFKSA-N 459.520 3.122 0 40 JGAB CC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(=O)c(Cc5ccccc5)nn4c3=O)o2)cc1 16734584 URMYPHCWJYFDJA-HMAPJEAMSA-N 455.495 3.112 0 40 JGAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1C 19823394 TUCUMOUCDFSYFL-UHFFFAOYSA-N 479.650 3.139 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccc(Br)c1 19929034 WIWHOWVUFHSJOJ-RMKNXTFCSA-N 492.439 3.073 0 40 JGAB CC(C)CCC[C@H](C)NC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12 20403514 LNBFEZDSSNXBDS-SFHVURJKSA-N 452.603 3.444 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC(O)CC3)s2)cc1 20869227 VOCOJJXCLUEEHS-UHFFFAOYSA-N 492.644 3.387 0 40 JGAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(-c4ccccc4)nn3-c3ccccc3)nc2n1 20869666 XXJVJHZETPABQA-UHFFFAOYSA-N 467.489 3.389 0 40 JGAB COc1ccc(C(=O)NCc2ccccc2CN(C)C)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 21405346 QLPVUIVOQHSINQ-OALUTQOASA-N 473.639 3.353 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)c2)CC1 21905803 PIZPBZWWGYIVGR-VWLOTQADSA-N 463.603 3.337 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22227934 BGKKOPKEMRBYEQ-UHFFFAOYSA-N 473.016 3.044 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3cccc(C)c3C)CC2)c1 22230296 CNODHFRQEAJOHN-HSZRJFAPSA-N 471.623 3.122 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCc3ccccc3C2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22920978 PKSURHGJFQFBHG-UHFFFAOYSA-N 494.945 3.500 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c(C)n2n1 23642529 DNHIKQRYXDRXKA-UHFFFAOYSA-N 455.990 3.464 0 40 JGAB C[C@@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1ccc(Cl)cn1 23674958 IYWGXQJHSCHUFP-JSBZPRQMSA-N 464.950 3.132 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(Cc2cccs2)CC1 23736289 ICMBDLGCUVTLQG-UHFFFAOYSA-N 487.691 3.372 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(I)cc2)CC1 24385613 WTAPOFIZAHRGHI-UHFFFAOYSA-N 454.283 3.397 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1ccc(Cl)cc1 25702667 VYQVQXQUOYZQPF-UHFFFAOYSA-N 451.903 3.156 0 40 JGAB COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc(C(C)(C)C)cc3)c(=O)c2cc1OC 26396803 JHPFKFYDRVVRIR-UHFFFAOYSA-N 494.592 3.182 0 40 JGAB C[C@H]1CCCN(Cc2csc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)n2)C1 28683813 VRZTZQBRYZITAV-INIZCTEOSA-N 487.651 3.175 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)C1=O 32759743 YNYDBTGCNXPHLV-XMMPIXPASA-N 452.511 3.465 0 40 JGAB COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c2ccccc2O1 32983162 WYMDUDXMMDEMEC-HSZRJFAPSA-N 486.590 3.178 0 40 JGAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN(CC(=O)N2CCOCC2)CC1 35400124 BARYQWJZAVNMNS-UHFFFAOYSA-N 496.558 3.049 0 40 JGAB CCc1c(C)nc2n(c1=O)CN(CCN1CCOCC1)CN2c1ccc(Cl)cc1Cl 38830191 DJMYDSYPHJLIHN-UHFFFAOYSA-N 452.386 3.122 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCC4)cc3)CC2)c1 44872689 FMXRTGJOWUZGQT-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415104 JXLWDKJPRQSALL-NRFANRHFSA-N 458.921 3.082 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)CC1 57526703 NACJHLZVAPSESX-UHFFFAOYSA-N 452.942 3.230 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)O2 64988630 HQSWGIYRCKUSFC-XMMPIXPASA-N 493.585 3.481 0 40 JGAB CCOc1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67197273 OPKGAWJUFPXEBN-UHFFFAOYSA-N 468.311 3.358 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 72191488 JYOFAWVBTZHZOO-CQSZACIVSA-N 453.524 3.218 0 40 JGAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1cccc(Cl)c1 72332028 KDAJNKQXYQJHJF-UHFFFAOYSA-N 494.935 3.260 0 40 JGAB CS(=O)(=O)N1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1ccc(F)cc1)CC2 96036921 MMRRXMKMDXNXOQ-UHFFFAOYSA-N 454.571 3.456 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 96113676 UWYBANXPZJSFDR-SFHVURJKSA-N 470.522 3.140 0 40 JGAB biogenic Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccccc4Br)no3)C2=O)cc1F 101262363 XVKJFYWDKXYJEL-SJORKVTESA-N 485.273 3.440 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 102412085 ZNZFYKRJBRMXOO-JCAJYURWSA-N 484.961 3.079 0 40 JGAB C[C@H]1CN(C(=S)SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)C[C@@H](C)O1 215746537 NFSXOVSBODRNFR-IYBDPMFKSA-N 451.614 3.353 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222686272 COVBSXYGNXVXLX-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223166422 OQWIPRUOLMQEAX-LJQANCHMSA-N 486.421 3.313 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccc2c(c1)CCC2 223252796 IIWMXCHYOGARID-GOSISDBHSA-N 472.607 3.015 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223487415 FMCKPTJBNYNNOW-HSZRJFAPSA-N 487.666 3.346 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224827387 STRWNWZRBDWDHR-LJQANCHMSA-N 489.613 3.458 0 40 JGAB CSc1nnc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)s1 225102920 IGYSHZUPENRBOD-UHFFFAOYSA-N 464.594 3.244 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225448125 QCQGYFMNAAAEOO-VQTJNVASSA-N 463.578 3.437 0 40 JGAB COCCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cn1 225922162 KPUBTDNXDOCNBD-UHFFFAOYSA-N 460.552 3.291 0 40 JGAB COC(=O)[C@H]1CN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 225979118 ZEGRVLJJEBOUOT-HSZRJFAPSA-N 480.542 3.021 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cccc2OC)Cc2ccccc2)cc1 226008964 HYCPXZRNXJSFAU-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O 408548313 GDCQCZVARHWOFX-FRKPEAEDSA-N 493.285 3.242 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1C 408653538 IJVKONDPJRPUPF-OAHLLOKOSA-N 478.332 3.285 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408933345 ATAOMXQVDKRKJO-ZMUHTPIZSA-N 454.935 3.070 0 40 JGAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 409200932 KLEJIFQXCPPWJT-LZYBPNLTSA-N 496.278 3.216 0 40 JGAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409230530 ZDPUTPCJFMEGLT-UHFFFAOYSA-N 452.576 3.465 0 40 JGAB O[C@@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCN3CCCCC3)c2)C1 585281097 WAUMVXVXJKEDAO-AREMUKBSSA-N 458.574 3.333 0 40 JGAB COc1cccc(NC(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)c1 643575583 MJGNEQPWAPDHEQ-UHFFFAOYSA-N 476.533 3.288 0 40 JGAB O=C(c1ccccc1F)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 2332241392 KWFVEUSZHFMYFH-UHFFFAOYSA-N 481.597 3.123 0 40 JGAB CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)C1=O 1362387 CRSYUMTXZGCQJB-FPOVZHCZSA-N 466.534 3.436 0 40 JGAB CCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OC 2415493 JLAFHSVHPOFAFV-JCMHNJIXSA-N 481.549 3.366 0 40 JGAB CCOC(=O)[C@H]1CCCN(Cn2c(=S)oc3ccc(S(=O)(=O)N(CC)CC)cc32)C1 3230847 TYQWBLMLUFXHIO-HNNXBMFYSA-N 455.602 3.227 0 40 JGAB COCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nnc1-c1cccc(C)c1 3283511 RVFYLWACPBOPMH-UHFFFAOYSA-N 456.568 3.326 0 40 JGAB COc1ccccc1CNC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3294001 MZSHRIUCWWZPLH-UHFFFAOYSA-N 471.542 3.451 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1 3319110 VWNHMYTXPDFSEC-UHFFFAOYSA-N 468.531 3.340 0 40 JGAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)C[C@H]2NC(=O)NC2=O)CCCCC1 4078323 ZMFMIHGPPIYDSN-LJQANCHMSA-N 466.538 3.165 0 40 JGAB C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3C(=O)N2C1 8296975 KKWAZIAVNOMZNB-LPHOPBHVSA-N 458.440 3.393 0 40 JGAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 8763165 WOQBEMQFEMPSLJ-SFHVURJKSA-N 490.965 3.323 0 40 JGAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)s1 9491401 DNAUKVATWVRGAK-UHFFFAOYSA-N 465.582 3.059 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nc(-c3cccc(Br)c3)no2)C1=O 9620371 AIVOKLDIHMRGFD-NRFANRHFSA-N 485.294 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1 9628456 KMASRXMWJGZLLF-WFXMLNOXSA-N 450.601 3.022 0 40 JGAB Cc1cc(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1cccs1 9633178 ZHVJVDBACPASMO-OAHLLOKOSA-N 485.587 3.068 0 40 JGAB CCCCn1cnc2c1c(=O)n(Cc1nnc(-c3ccccc3Br)o1)c(=O)n2CCC 12529511 DFMMZTMPQWBZHD-UHFFFAOYSA-N 487.358 3.431 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 12687984 HTNHIVDLWRXWML-QPJJXVBHSA-N 471.598 3.084 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1 12757192 SAJWWZUQBIPNMC-NVXWUHKLSA-N 499.593 3.259 0 40 JGAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)NCc1ccc2c(c1)OCO2 12880396 WMUKYFRKIMZYOS-ZFWWWQNUSA-N 478.423 3.035 0 40 JGAB COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1 12998988 BPSUZGWXWZLOPC-UHFFFAOYSA-N 465.575 3.454 0 40 JGAB COc1cccc(-c2nnn(-c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)n2)c1 13040602 LHAMEOLSOKCXCS-UHFFFAOYSA-N 463.567 3.054 0 40 JGAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1F 13502822 SGJUUIOVQNXVSS-QHCPKHFHSA-N 487.553 3.071 0 40 JGAB Cc1nc2cc(N3CCOCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1 13511499 YHNGBMCGGDOYDC-UHFFFAOYSA-N 455.518 3.237 0 40 JGAB O=C(N[C@H]1CCSc2c(F)cccc21)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14199414 NREIEIFDXBFLBK-KDOFPFPSSA-N 459.568 3.340 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831214 BYLDAQXFBROBST-GOSISDBHSA-N 455.532 3.248 0 40 JGAB COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1 16036797 KBAAVNZHBLMOHL-QPMAMFFCSA-N 495.626 3.094 0 40 JGAB biogenic O=C(c1ccco1)N1CCN([C@@H](c2ccccc2F)c2nnnn2Cc2cccs2)CC1 19347880 UKUZSCCQLYZLPD-FQEVSTJZSA-N 452.515 3.062 0 40 JGAB COc1ccc(CN(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)C2CC2)cc1 19354227 LUMJLRMIPDEPRF-UHFFFAOYSA-N 456.564 3.224 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 19869101 LDMUPABLVMTESU-UHFFFAOYSA-N 483.521 3.016 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 20043669 ZOGFHMRBSIHZNI-ZDUSSCGKSA-N 482.942 3.081 0 40 JGAB O=C1NC(=O)C2(CCN(C(=O)c3cc(-c4ccccc4)nc4c3cnn4Cc3cccc(F)c3)CC2)N1 21474770 DBDJHSZBZVLEDL-UHFFFAOYSA-N 498.518 3.100 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C 21608348 WIMMNQSTELXYIV-UHFFFAOYSA-N 482.606 3.241 0 40 JGAB COc1cc(OC)c(N[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 22508650 KUENGOTYBFLESL-OAHLLOKOSA-N 498.001 3.126 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 22572751 AERULVCFAULNFX-QCHPHUCNSA-N 463.603 3.487 0 40 JGAB COc1cccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(Cc3ccccc3)CC2)c1OC 22929617 DBESFBPZDRRNNC-DEOSSOPVSA-N 474.565 3.239 0 40 JGAB COCC(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 23057090 KMBHYBNTVKBWTJ-UHFFFAOYSA-N 457.483 3.464 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)c1ccc(Br)cc1)C2=O 23673503 XIVANKPTPVEVPD-UHFFFAOYSA-N 451.317 3.066 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(-n2cnnn2)cc1 25357402 VYJNZSPLYFHHTI-UHFFFAOYSA-N 455.400 3.305 0 40 JGAB COc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 26741064 ODULOGOMATZRGR-FQEVSTJZSA-N 452.515 3.146 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc(C)c(C)s2)C(C)C)c1 32983761 XDCHKFARGKZJSP-SFHVURJKSA-N 466.629 3.184 0 40 JGAB COc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4nc(C)no4)c(=O)c32)cc1Cl 33280930 HQSCQFSFLRUPNX-UHFFFAOYSA-N 478.896 3.392 0 40 JGAB CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC 34856626 SJLRKGFREZSKMR-ZSOIEALJSA-N 479.283 3.329 0 40 JGAB CCOc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 35430662 SNEFQJQOOYUOET-UHFFFAOYSA-N 485.382 3.198 0 40 JGAB O=C(CSc1nnc2n(C[C@H]3CCCO3)c(=O)c3sccc3n12)NCCCc1ccccc1 35532499 DVCATFQKOUNRPU-QGZVFWFLSA-N 483.619 3.126 0 40 JGAB COc1ccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1 36228269 WYEYAYLAFAESRT-MRXNPFEDSA-N 485.562 3.414 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 38487658 NXFMECPYELSGKT-IAGOWNOFSA-N 467.283 3.301 0 40 JGAB CCN(CC)c1nc2sc(C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)cc2s1 40155159 ZLAHFLIQJHXMLC-UHFFFAOYSA-N 497.668 3.346 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)[C@@H]3CCCO3)CC2)cc1 40156957 LDPWAHBOTDTOKZ-ZEQRLZLVSA-N 488.581 3.466 0 40 JGAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccccc4F)CC3)c2=O)ccc1F 67218779 KFLWBZZBMIJPAE-UHFFFAOYSA-N 496.539 3.149 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCC(N4CCCCC4)CC3)nc2N)cc1Cl 67336061 CVUKTVDXRFPPGN-UHFFFAOYSA-N 466.007 3.008 0 40 JGAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)N3CCN(c4ccccc4OC)CC3)C2=O)cc1 71768928 DWNZZYBIQNVCOE-UHFFFAOYSA-N 490.604 3.344 0 40 JGAB CCC[C@H](NC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)Nc1cccc(N2CCCC2)c1 72280661 DLVCOWAEHRCQRD-IBGZPJMESA-N 464.488 3.391 0 40 JGAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN(Cc2cccc(Cl)c2)CC1 79464359 SLPACHMGXLIXHU-UHFFFAOYSA-N 459.034 3.438 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(F)c(F)c1F 89878787 NNJVCDSVUPURDQ-UHFFFAOYSA-N 463.481 3.202 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)C(C)C)c1 103012883 DHDUDGLZWACJAD-HRYLBOCVSA-N 477.671 3.412 0 40 JGAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1 141338699 SPOJPZIQWZKSSQ-OAHLLOKOSA-N 474.355 3.346 0 40 JGAB COC(=O)c1cn(S(=O)(=O)c2ccc(OC)c(I)c2)c2ccccc12 222596193 RYZJKYCBXMKAJN-UHFFFAOYSA-N 471.272 3.278 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222967906 YZMNBOYXECVINZ-SFHVURJKSA-N 491.629 3.443 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223052014 CPTYTYBVEDTENX-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CN(CC(=O)NCC1(c2ccccc2)CCOCC1)S(=O)(=O)c1ccc2ccccc2c1 223193614 LRQXIDOPAPJORX-UHFFFAOYSA-N 452.576 3.325 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223720003 HXTTWJYXRHVDHQ-GOSISDBHSA-N 480.030 3.294 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223880303 FQSLPSZLQQGVDI-CHWSQXEVSA-N 493.434 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Cl)cc1C 224170130 ZWLIFZYIYCFWQA-UHFFFAOYSA-N 452.960 3.249 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(=O)(=O)N(C)C)c1 224358540 UGNUNIZRASGLNX-UHFFFAOYSA-N 457.647 3.155 0 40 JGAB COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 224368594 ZBZRRXPTJGWSMO-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(I)cc1 225527105 OQYLSMMYLPZLPL-KRWDZBQOSA-N 488.347 3.483 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cccnc3)CCO2)cc(C)c1Cl 257203337 APOVKJPOYUQYJF-AREMUKBSSA-N 488.028 3.375 0 40 JGAB COc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@H]3[C@@H]2CCCC(=O)N3Cc2ccccc2)c1 257219096 DFOBXOJVYRBROV-ZEQRLZLVSA-N 464.566 3.248 0 40 JGAB NC(=O)CC1(COc2ccc(F)cc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 257247792 JANHHBSMEMTUNR-UHFFFAOYSA-N 485.375 3.314 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257294481 QUJMKGREYCJDKA-CVDCTZTESA-N 457.521 3.039 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3ccc(C)cc32)cc1 260850901 STNQJMXHLHXXFW-RUZDIDTESA-N 496.585 3.293 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260969424 MEEIZRNZTOUQSA-OALUTQOASA-N 477.602 3.232 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C1 408593265 NDIBMLHNVOKZIU-QFIPXVFZSA-N 485.650 3.370 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1 408597014 VQBXNYGBCCHDFX-LUAJHVPRSA-N 467.635 3.253 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c(OC)c1 408651857 BKMSJPJOWDCAHE-AWEZNQCLSA-N 491.338 3.310 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408653265 FKFSZEZRYHLKPT-UXPWSPDFSA-N 460.486 3.109 0 40 JGAB COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524732075 WCKDNPPWIYDWEC-FQEVSTJZSA-N 465.502 3.313 0 40 JGAB biogenic O=C(NCCCc1nc(-c2c(F)cccc2Cl)no1)c1c(-n2cnnn2)sc2c1CCC2 524732474 HMELJUPDAYTOOE-UHFFFAOYSA-N 473.921 3.418 0 40 JGAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@@H]1C[S@@](=O)(=S)C[C@@H]1NCc1ccccc1 575425947 JMRZQYROIHKTSN-JLELKNTQSA-N 486.684 3.164 0 40 JGAB O=C(c1cccc(I)c1)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1 585393952 UKJKPKHOKMAXFJ-HNNXBMFYSA-N 461.346 3.355 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NC1CCOCC1 590211393 RMLHKZXYSNYYIO-UHFFFAOYSA-N 461.490 3.374 0 40 JGAB Cc1nonc1CC(=O)N1C[C@H]2OCCCCCCCCN(C)C(=O)c3ccccc3O[C@@H]2C1 643582379 WQYBKVIGAMRMSN-DHIUTWEWSA-N 470.570 3.022 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)Cc1ccccc1)CC2 1549168720 YPOSSZCXPVGTCP-RUZDIDTESA-N 459.590 3.471 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc1 918200 KSXNBAYUXCUNJW-UHFFFAOYSA-N 465.413 3.169 0 40 JGAB COc1ccc(-c2nsc3c(N4CCN(C(=O)COc5ccccc5)CC4)ncnc23)cc1 1370804 WHSAUTSEBRUCIT-UHFFFAOYSA-N 461.547 3.490 0 40 JGAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1C 2107548 NVWSIJWIACYFQG-NRFANRHFSA-N 470.522 3.047 0 40 JGAB biogenic CCOC(=O)c1cc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc(C(=O)OCC)c1 2651629 JHZVHJBQYMLSEB-UHFFFAOYSA-N 489.488 3.186 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1 8400724 WFGFKRLMVZJQIY-UHFFFAOYSA-N 453.568 3.341 0 40 JGAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)c1 8677169 CPPZLKBBSRSNGK-RCZVLFRGSA-N 497.592 3.216 0 40 JGAB Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C2CCCC2)c1C 8725505 OIBXLFPGKCBCSH-UHFFFAOYSA-N 478.640 3.367 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 8832711 ZDMHEZWDNLBZGN-UHFFFAOYSA-N 475.439 3.236 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 8880301 UZIDWMOJWCRGEK-HSZRJFAPSA-N 474.517 3.292 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2 8882391 GMYFNOMQOUBYFT-NVXWUHKLSA-N 467.547 3.101 0 40 JGAB Nc1nc(CSc2nnc(Cc3ccccc3F)n2N)nc(Nc2ccc(Cl)cc2)n1 9050640 BBIVAXNFEKKFHR-UHFFFAOYSA-N 457.926 3.178 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(c2ccccc2F)CC1 9108616 GXNARWZAFCOBMX-UHFFFAOYSA-N 454.502 3.253 0 40 JGAB CN(Cc1cccc(F)c1)C(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(N)=O)nc2c1 9254156 WHDMFAAJQAAEDF-UHFFFAOYSA-N 480.521 3.027 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 9309398 NWICYVVNICXZID-UHFFFAOYSA-N 460.943 3.368 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(c3ccc(F)c(Cl)c3)C2=O)cc1OC 9318613 RQCAMWDSJQDHJW-GOSISDBHSA-N 475.782 3.446 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccc(-n2cncn2)cc1 9337393 MGWOBLDIVRQXSX-IBGZPJMESA-N 493.633 3.424 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 9438535 BWCNDJKYFKDBTA-UHFFFAOYSA-N 472.607 3.355 0 40 JGAB CCCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21 9530365 LFMDKNPINAHYIT-UHFFFAOYSA-N 477.608 3.418 0 40 JGAB CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 9544498 YYMUDWYOXFAZNJ-UHFFFAOYSA-N 460.596 3.394 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)N(C)C)cc1 9666701 LXIXODRHIWBPNA-VWLOTQADSA-N 479.602 3.479 0 40 JGAB Cc1ccc(=O)n([C@@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(c3ccccc3F)CC2)c1 9849724 HZCNZFZADNZQKX-QHCPKHFHSA-N 451.473 3.208 0 40 JGAB Cc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)C(C)C)cc1 9911202 MEPMIYWLYVZCHK-NRFANRHFSA-N 477.652 3.302 0 40 JGAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 9951140 SKVOMTIOJMHOHV-UHFFFAOYSA-N 474.546 3.332 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 9969264 IBIWEEPWNCMZDT-HXUWFJFHSA-N 478.954 3.384 0 40 JGAB CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)cc1 10253254 GTLPSVMLNWOVCC-UHFFFAOYSA-N 473.620 3.298 0 40 JGAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)C1=O 12543924 GBRNFUYSFQGERC-FQEVSTJZSA-N 450.417 3.304 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 12554354 AHRPMDYAQINSQV-JOCHJYFZSA-N 451.523 3.082 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 12557160 MBVRTLPSRZHEDS-UHFFFAOYSA-N 452.385 3.111 0 40 JGAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1 12764875 KKHOQQMPEFQGND-UHFFFAOYSA-N 457.527 3.255 0 40 JGAB 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O=C(NC[C@H]1CCCO1)c1cc(Br)c(C(=O)NC[C@H]2CCCO2)cc1Br 36022537 DSXYZOSLNWZOMJ-VXGBXAGGSA-N 490.192 3.029 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204966 PBKOOHDBSXQTMZ-XMMPIXPASA-N 482.556 3.218 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4F)CC3)nc2N)cc1Cl 67336104 GZRVKGFIYRVHBB-UHFFFAOYSA-N 477.949 3.019 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 136541630 CENIOPFTWILILI-IMSXRSKXSA-N 486.572 3.236 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccccc2)cc1 223741357 UUUODUITYJLBIS-UHFFFAOYSA-N 454.548 3.476 0 40 JGAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C 223942938 SDFFKLDGTOQNOE-QHCPKHFHSA-N 458.624 3.473 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224034225 NVOLVHWQWFPWQI-AWEZNQCLSA-N 485.400 3.418 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1N1C(=O)CCC1=O 225661047 VMSHQDLENRIGLE-UHFFFAOYSA-N 468.984 3.214 0 40 JGAB Cc1ncnc(C)c1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)C[C@H]2C)CC1 252484764 GGZUFHOHIXIYOI-OAHLLOKOSA-N 462.520 3.323 0 40 JGAB COc1ccccc1C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)CC1 257267487 MHNAWZPPEQIMQN-UHFFFAOYSA-N 483.584 3.300 0 40 JGAB CC1(C(=O)N2CCC3(CC2)C[C@H](Oc2ccccc2F)CO3)CCN(c2ncccn2)CC1 257301651 RZGZNMBOSUZMTH-IBGZPJMESA-N 454.546 3.451 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 260825627 ZOQIIKBGTYAPPP-HXUWFJFHSA-N 471.623 3.092 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408590015 GQMLDJQWICZXEF-UHFFFAOYSA-N 459.612 3.109 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 408655152 LARBMLIGRFFGQV-CQSZACIVSA-N 464.396 3.027 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408663605 YUFSFXPXHRPDEU-IBGZPJMESA-N 452.507 3.403 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)N5CCOCC5)c4)c3)C(=O)[C@H]2C1 408683719 NNYXCSAVNLGXJT-GOTSBHOMSA-N 473.529 3.257 0 40 JGAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1S(=O)(=O)c1ccc2nc(O)nc(O)c2c1)OCCO3 514840575 DSENANMUURQVJJ-CQSZACIVSA-N 483.546 3.390 0 40 JGAB CSCC[C@@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)n1c(O)nc2ccccc2c1=O 524734873 SSLIYBMWPVUCDT-FQEVSTJZSA-N 454.527 3.376 0 40 JGAB Cc1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 526052240 IJNMBTLVNKJLFV-IBGZPJMESA-N 473.572 3.250 0 40 JGAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cnnc1 585273253 YRHRKOQTJVYVDN-SANMLTNESA-N 466.582 3.470 0 40 JGAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cn3nc(C)nc3C)CC2)C1=O 643554710 ODYGHQSHSRUIQW-UHFFFAOYSA-N 467.614 3.158 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccc(F)cc3)CCO2)C1=O 643556676 NBWJACQWQREPJC-MHZLTWQESA-N 484.568 3.456 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCCn3cncn3)CCO2)C1=O 643557477 WNBPEXVXRBORAF-MHZLTWQESA-N 497.640 3.090 0 40 JGAB Cc1nc(C)n(CCC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)n1 643581821 BOIDUFPKDTYJDG-JWQCQUIFSA-N 497.640 3.386 0 40 JGAB CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nncn3C)cc2s1 2156627 KETXYBRYGKFDBN-UHFFFAOYSA-N 450.615 3.116 0 40 JGAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 2621599 YIBUZKDOUGPHFT-UHFFFAOYSA-N 491.919 3.455 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1 3455426 LFCGHCYXLKMWGQ-UHFFFAOYSA-N 487.574 3.210 0 40 JGAB O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 6345795 ICJNHUAVDKXIPD-UHFFFAOYSA-N 461.893 3.471 0 40 JGAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 6548422 QVLHNWBZPKMQBK-XMMPIXPASA-N 476.533 3.246 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)CSc2nccn2-c2cccc(F)c2)sc2c1CCCC2 8826129 AUPOATLAHSXKRI-UHFFFAOYSA-N 488.566 3.325 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 8943776 DOACCFPRTAOAQC-YRNVUSSQSA-N 454.504 3.159 0 40 JGAB CCn1c(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9467113 RIQFQNKOMDEDET-HZPDHXFCSA-N 460.625 3.322 0 40 JGAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccccc1 9468069 UIULWVHCFKBCSQ-NRFANRHFSA-N 467.547 3.249 0 40 JGAB COc1ccc(CC(=O)Nc2nnc(SCC(=O)NCCc3ccccc3)s2)cc1OC 9599901 ZKIWAUIMZRFPOD-UHFFFAOYSA-N 472.592 3.188 0 40 JGAB O=C1C(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C(=O)N1CCc1cccs1 9638167 ITNMMCTZPVFBHT-UHFFFAOYSA-N 461.297 3.094 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1C 9638611 JYGXVUNNEXKJQO-CYBMUJFWSA-N 471.897 3.268 0 40 JGAB COc1cc(C(=O)OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc(OC)c1OC 9686014 HJLNFELEMDZPOX-UHFFFAOYSA-N 459.505 3.262 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12 9704131 PSKFQFSVMJIOIG-UHFFFAOYSA-N 498.605 3.488 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9727316 XCQJVKUGMTYMER-UHFFFAOYSA-N 468.554 3.037 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(C)n3Cc3ccccc3)CC2)c(F)c1 9864545 QXABFFPLGKAMQX-UHFFFAOYSA-N 467.570 3.417 0 40 JGAB O=c1c2c3c(sc2n(Cc2cc(=O)n4ccccc4n2)c(=O)n1Cc1ccccc1)CCCC3 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3.146 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2cccc(OC)c2)N2CCCC2)C(C)C)cc1 12798352 SGEAJLPIEBKNQS-ZEQRLZLVSA-N 453.583 3.412 0 40 JGAB COc1ccc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCCCC1 12825712 OVYMUUHSEDEFMB-UHFFFAOYSA-N 486.546 3.302 0 40 JGAB Cc1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 12883283 TXYIJDBSOMBFSF-UHFFFAOYSA-N 495.586 3.335 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12886843 WBLDLYTXROMOHQ-HNNXBMFYSA-N 456.395 3.468 0 40 JGAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12919886 ACOSKUBMXBVKBB-UHFFFAOYSA-N 485.025 3.414 0 40 JGAB CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1=O 13009711 YVHFVLOOWVIPRI-HXUWFJFHSA-N 489.601 3.144 0 40 JGAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13040728 CZESZTRYJLZKAP-UHFFFAOYSA-N 483.590 3.185 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCCCC2)cc1 13112707 QSZZHBBCJUTWPW-XMMPIXPASA-N 471.623 3.437 0 40 JGAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13495986 REFGVCZQAZLPSI-QFIPXVFZSA-N 464.545 3.346 0 40 JGAB O=C(C1CCC(CNS(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 13682886 GOIOCAANQIQBFT-UHFFFAOYSA-N 455.624 3.116 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714510 YJRHDOOPPZYMFX-HXUWFJFHSA-N 453.967 3.373 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956382 OVFMJJRVPDVGPX-UHFFFAOYSA-N 459.601 3.493 0 40 JGAB CCn1c(CSc2nc(CC3CCCC3)n[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14730544 QOJHNZJKCDFYNS-UHFFFAOYSA-N 490.655 3.220 0 40 JGAB O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14850222 RKFBCGSYUGCCNG-UHFFFAOYSA-N 488.588 3.209 0 40 JGAB O=S(=O)(CCN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc(Cl)ccc1Cl 15102330 BUENBYQFZNBFGY-UHFFFAOYSA-N 495.425 3.303 0 40 JGAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccnn2C(C)C)cc1OC 15223957 YIOKKALWNPFUJS-UHFFFAOYSA-N 456.455 3.122 0 40 JGAB CCc1ccc(OCC(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16161992 SISSULWKFZIIIB-UHFFFAOYSA-N 484.315 3.444 0 40 JGAB CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)NCc4cccc(OC)c4OC)n3n2)cc1 16843770 ABTQTTBBUZGRSY-UHFFFAOYSA-N 479.562 3.073 0 40 JGAB COc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)NC1CC1 17981629 SQYFNXVOXIMWTC-UHFFFAOYSA-N 467.927 3.308 0 40 JGAB COC(=O)c1cc(CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)ccc1OC 18059244 AGGQLSVLEANPJX-GOSISDBHSA-N 464.971 3.303 0 40 JGAB COc1ccc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)N(C)S(=O)(=O)c2ccccc2)cc1 19936189 DKNVEPSRFGMCQZ-JOCHJYFZSA-N 482.558 3.492 0 40 JGAB O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1F)Nc1ccc(F)cc1 19941264 OSJCWNVBJFFIBP-UMSFTDKQSA-N 491.560 3.134 0 40 JGAB C[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](C)CN1C(=O)/C=C/c1ccc2c(c1)OCO2 20572312 ZGYJHDNBQBQZPY-OFBGZIBBSA-N 462.502 3.318 0 40 JGAB O=S(=O)(c1ccccc1)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)s1 20869206 IOJGHSLLXGQSAG-UHFFFAOYSA-N 485.008 3.299 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)cc1 23935317 PNJGILYJRUQFBY-HSZRJFAPSA-N 493.633 3.263 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C1CCCCC1 24164028 KPGCQRRUIDLWAH-NPMXOYFQSA-N 461.584 3.103 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613641 LCOAYRPCHFQLIU-UHFFFAOYSA-N 468.934 3.446 0 40 JGAB Cc1cc2nnc(SCC(=O)N3CCN(C(=O)c4cccs4)CC3)n2c2ccccc12 24706802 WKXYXTJFAHQZEF-UHFFFAOYSA-N 451.577 3.329 0 40 JGAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 25276173 PCYJZYTZFQVZID-UHFFFAOYSA-N 452.492 3.430 0 40 JGAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 26100290 RHYSQAWRNZYXHD-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB COc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc(OC)c1 26532450 WPIOVFQMVOHLBH-UHFFFAOYSA-N 456.476 3.486 0 40 JGAB O=C([C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Cl)c1Cl)N1CCOCC1 27474405 KADVNODRYRHKEU-SFHVURJKSA-N 482.389 3.223 0 40 JGAB CCOC(=O)C(C(=O)OCC)[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 31659647 DPKRCRZGVNIZLZ-QHCPKHFHSA-N 454.523 3.021 0 40 JGAB O=C(CCCc1nc2ccccc2s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32983349 RBNHMJKXRWWWEV-HXUWFJFHSA-N 451.548 3.130 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc2c(c1)OCCO2 34889345 POTLUJBNTRDXPQ-HKGBXIQFSA-N 457.571 3.408 0 40 JGAB CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)cnc32)cc1 38486770 HWRPWXFHCRDNHZ-UHFFFAOYSA-N 483.410 3.493 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](C(=O)NCC4CC4)C3)cc2)cc1 40146797 CFZNILMIBXJYSU-HXUWFJFHSA-N 485.606 3.265 0 40 JGAB C[C@@H]1c2ccsc2CCN1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 57315535 AYVYDDNSZXIPTA-QGZVFWFLSA-N 460.559 3.194 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)cc3)c2=O)cc1 57428087 IQJYCSXJFIFALL-UHFFFAOYSA-N 465.531 3.319 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1 57473338 VMTZCHMKYWXLOP-UHFFFAOYSA-N 462.531 3.065 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478350 OYFWNUQBHSUGTO-QFIPXVFZSA-N 461.006 3.461 0 40 JGAB O=C1c2ccccc2C(=O)N1C[C@H](O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 62613692 IDJZDLPMWBEQCP-KRWDZBQOSA-N 483.981 3.270 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 72191521 UDWXJZHLNOIRLJ-HNNXBMFYSA-N 497.577 3.156 0 40 JGAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)NCc3ccccc3)cc2)[C@H]1CO 72321195 ZIPCOTRKVKZFEX-NFBKMPQASA-N 466.563 3.234 0 40 JGAB biogenic,in-vitro O=C(c1ccc(N2CCN([C@H]3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccs1 100188946 ZPJPNMRQYYMURB-FQEVSTJZSA-N 465.600 3.490 0 40 JGAB CC(=O)c1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 101222337 PNRRWQNCSQJDSB-DPPJIKRNSA-N 455.510 3.459 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223758088 VMNYBQYHVJPNTE-UHFFFAOYSA-N 461.584 3.410 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cc(OC)ccc3OC)S(C)(=O)=O)s2)cc1 224484359 SLWWRITUZFMDEY-CYBMUJFWSA-N 492.579 3.024 0 40 JGAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl 224600225 BDEBLXCBTYKDQA-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224875011 SSTJVGMJERYOPT-MRXNPFEDSA-N 483.993 3.043 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225404017 GQDNBSHMZUHZTR-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc21 225723945 ZNSABKBWGAJOAG-UHFFFAOYSA-N 458.565 3.072 0 40 JGAB COc1ccccc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O 230078087 WXISZDOXCDWHFW-LAUBAEHRSA-N 458.580 3.363 0 40 JGAB CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1 257295006 QWOZWPRXNMJQDK-RUZDIDTESA-N 455.986 3.432 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)n1 257334792 YHKHRPCCQJHOPN-HXUWFJFHSA-N 467.545 3.332 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260988121 PIDDVDASHALYLT-OALUTQOASA-N 477.602 3.232 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1Cl 408594261 OFBMJPXTRZSERG-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)c(OC)c1 408616459 GONQEDPFJZUCND-UHFFFAOYSA-N 454.548 3.376 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@H]21 408648447 YFFLXTLTFFTYKM-LCSKGXRCSA-N 462.477 3.486 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408674529 ZYSKEFQHLLCJSP-QCWJHFFHSA-N 456.498 3.265 0 40 JGAB CCOC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409375251 HVIOPMRQUFXYDS-BKUYFWCQSA-N 480.542 3.250 0 40 JGAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)c1cn[nH]c1 511224227 UMGUXQURCFWQFZ-UHFFFAOYSA-N 462.553 3.177 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1 585273752 UGCPXNXOYZJWDK-MHZLTWQESA-N 481.593 3.312 0 40 JGAB O[C@H]1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@]1(O)COc1ccc(Cl)c(F)c1 585287211 KZCZNEKOHSMZBD-DQEYMECFSA-N 478.992 3.330 0 40 JGAB COC(=O)C[C@H](c1cccc(OCc2cccnc2)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419587 HURCLHILGBQZKS-HSZRJFAPSA-N 488.544 3.497 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCc2cnc[nH]2)OCCCCCN1 643573530 QFKFEBTZENWERQ-UHFFFAOYSA-N 475.593 3.063 0 40 JGAB C[C@H](C(=O)Nc1nc(-c2ccc3ccccc3n2)n[nH]1)c1ccc(S(=O)(=O)N(C)C)cc1 1628237039 KGGPZIFLXREUQN-AWEZNQCLSA-N 450.524 3.012 0 40 JGAB CCNc1nc(NCC)nc(NNC(=S)Nc2sc3c(c2C(=O)OCC)CCCC3)n1 3251974 SCHMAZOXUVXLRV-UHFFFAOYSA-N 464.621 3.166 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2 3341544 SXHHKJLNYXMUQQ-HNNXBMFYSA-N 466.462 3.042 0 40 JGAB C[C@@H](On1nnc2ccc(S(=O)(=O)N(C)C)cc21)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 3342077 ZVJZRWBSUYCMMY-SECBINFHSA-N 492.772 3.098 0 40 JGAB CCc1cccc(C)c1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3351473 AOPXNGQFLPUCAQ-UHFFFAOYSA-N 450.582 3.202 0 40 JGAB Cc1ccc(-n2c(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)nnc2N2CCCC2)cc1 8720466 RAXVLQBXFYFRRG-UHFFFAOYSA-N 479.566 3.353 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994941 BUSJYJQSNCXPND-QHCPKHFHSA-N 472.561 3.461 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c1)CC2 9048550 JVRVMCVIEQGMJJ-SFHVURJKSA-N 494.997 3.013 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)c1 9095596 NFAVOZXXJRILGB-SFHVURJKSA-N 471.579 3.252 0 40 JGAB COC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1 9126314 SXTXXZVRUIFIBZ-UHFFFAOYSA-N 494.639 3.126 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)NCc2ccco2)c1C 9222902 ZQUBWFZRCAYUHZ-UHFFFAOYSA-N 469.563 3.360 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1 9304203 DQTOTBXGQIILBT-AWEZNQCLSA-N 466.542 3.499 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9378507 INLREVKYZWUKMY-FQEVSTJZSA-N 483.546 3.376 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccccc2I)cc1Cl 9387784 AEEYDDVZFLEPJH-UHFFFAOYSA-N 486.693 3.165 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccccc2O)cc1 9429478 UCEMWPGHEXCWIX-HSZRJFAPSA-N 461.518 3.275 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 9467763 KQLKYHICSKCOFR-KRWDZBQOSA-N 487.578 3.394 0 40 JGAB NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)CC1 9496274 NFMGTRZVJVMFKM-RUZDIDTESA-N 469.585 3.270 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NCCCN1CCCC1=O 9507726 VRIOMZCXODHMCF-UHFFFAOYSA-N 470.982 3.260 0 40 JGAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1 9526197 QCGJCQLSORYAGT-UHFFFAOYSA-N 469.586 3.477 0 40 JGAB O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(Cl)cc1)N1CCNC1=O 9607797 BTJVCMRKDOBFTL-UHFFFAOYSA-N 492.985 3.271 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9750246 MXZWNXFZKGKTLD-UHFFFAOYSA-N 474.535 3.010 0 40 JGAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1C1CC1 9819639 CQNSDLGCZJTTGX-UHFFFAOYSA-N 470.020 3.480 0 40 JGAB C[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 9910372 LDXUDYNRYCVHBH-YWZLYKJASA-N 480.496 3.386 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)CCNC(=O)c2ccccc2Cl)c1 9955295 KCEXTRPWWMBXFG-UHFFFAOYSA-N 481.018 3.195 0 40 JGAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(Br)cc2)n2nnnc2N3)cc1OC 10297197 PKMKEUKTYWIEHM-GOSISDBHSA-N 482.298 3.310 0 40 JGAB O=C(CNc1ccc(C(F)(F)F)cc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 11716816 GZSMEEUTVPOLDE-UHFFFAOYSA-N 477.892 3.430 0 40 JGAB CCCn1c(CCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)nc2cc(S(N)(=O)=O)ccc21 12530544 DMBLRPYBDXNMNC-KRWDZBQOSA-N 480.594 3.089 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCCn2ccc3ccccc32)c1 12543190 KDVVMDDQSYQSLV-UHFFFAOYSA-N 454.596 3.312 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1)N1CCCC1 12714531 JDCWMKSXUDTEFB-UHFFFAOYSA-N 460.577 3.455 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 12871509 OGWYOKGEQOJENQ-HSZRJFAPSA-N 451.504 3.484 0 40 JGAB COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NCCc3c[nH]c4ccccc34)C(=O)[C@@H]1C2 12902177 LBEFQRGIMZEHOM-QFIPXVFZSA-N 490.560 3.013 0 40 JGAB biogenic CN(C[C@@H]1COc2ccccc2O1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 13130494 VKFQDDDGGBARKK-XEDBTPMOSA-N 468.531 3.070 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 13133928 XNCVOTPLDHLIEX-UHFFFAOYSA-N 458.486 3.226 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13501152 YAOOXDOYMHVSPI-OAQYLSRUSA-N 452.559 3.282 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508599 ZYORCNPPTAHJLS-HSZRJFAPSA-N 479.562 3.039 0 40 JGAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1C 13676986 NZUGEZUTGRMLQD-OAQYLSRUSA-N 487.622 3.397 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)Nc1cccc(Cl)c1 13683513 OERHYOUBBJGTQU-OALUTQOASA-N 464.012 3.092 0 40 JGAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C(C)C)C3 13773758 FGYJDSDAFSAHPO-UHFFFAOYSA-N 459.593 3.487 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccco1 13839362 NWBCSWZYBNKOGO-BJKOFHAPSA-N 486.572 3.393 0 40 JGAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 15734342 SPLXSPBJVXDDKL-UHFFFAOYSA-N 484.622 3.326 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cccc(Oc2ccccc2)c1 16492480 AEPUIQSUWCJSCA-UHFFFAOYSA-N 454.504 3.458 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1c2c(nc3ccc(C)cc13)CCCC2)[C@H]1CCS(=O)(=O)C1 16903998 HIFDJOFWALNPMS-IRXDYDNUSA-N 458.580 3.003 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 18093309 BFVCNLHKNNGHFR-OAHLLOKOSA-N 499.814 3.187 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19237000 AORBUQKCWPVNQK-QILISPFLSA-N 480.586 3.313 0 40 JGAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)C1CCN(S(=O)(=O)CC)CC1 19427942 DKFFQNHRPXWHKC-UHFFFAOYSA-N 457.545 3.322 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(I)cc1 20492257 JUJMSTPSNVVEGT-UHFFFAOYSA-N 474.320 3.239 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(COc3ccc(CC)cc3)n2CC(C)C)NC(=O)NC1 21246979 FORMTZJJVZRUQR-UHFFFAOYSA-N 473.599 3.298 0 40 JGAB C[C@@H](Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(C2CCCCC2)no1 21452514 UICQIQDUTKVJNB-CYBMUJFWSA-N 465.348 3.193 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22226827 QYNBJTUWSWPSIC-UHFFFAOYSA-N 463.603 3.289 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c(Cl)c1 22537524 MNDMSXOVGSUJPI-KRWDZBQOSA-N 469.003 3.446 0 40 JGAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22929018 DSTHWHWUTROXHK-LEWJYISDSA-N 482.433 3.478 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 22994703 CZDJYWRJPSUJJQ-UHFFFAOYSA-N 478.574 3.312 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)NCCc3ccc4c(c3)OCCO4)[nH]c(=O)c2c1C 31353446 BPKFMLBVELQFEF-CQSZACIVSA-N 459.593 3.353 0 40 JGAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 32125400 AZLNMLHBGWRLHA-UHFFFAOYSA-N 490.651 3.074 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 32778044 LKIKMRHHYUAKNX-OAQYLSRUSA-N 458.971 3.337 0 40 JGAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 32910117 LRSAMLUHEKLCPO-WMZHIEFXSA-N 483.565 3.344 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 32910956 ZXTQYJZBVABHOQ-DVECYGJZSA-N 485.556 3.359 0 40 JGAB COc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 35447157 PCNPCIDNWJAYMZ-UHFFFAOYSA-N 482.591 3.238 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CCC(=O)N2CCN(c3nsc4ccccc34)CC2)cc1 36359390 XGSGLICDLCHOEB-UHFFFAOYSA-N 451.552 3.322 0 40 JGAB Cc1cc(Br)cc(C)c1NC(=O)COc1cccc([C@@H]2CC(=O)N=C3NC=NN32)c1 38207079 ZBCZLFIDHQLMBH-KRWDZBQOSA-N 470.327 3.259 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399275 KOMQJLSVDSOFHQ-MRXNPFEDSA-N 451.870 3.434 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)=O)cc3)c2=O)c1 57426862 OBXMLXCWMSTTAS-UHFFFAOYSA-N 463.515 3.123 0 40 JGAB C[C@H](C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 62573917 BJZMTHAITSXWLM-XMSQKQJNSA-N 485.028 3.475 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1Cl 64965690 LQKZLRPREKVURW-UHFFFAOYSA-N 452.363 3.402 0 40 JGAB CCOC(=O)Cn1ccc2cc(NS(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)ccc21 69593797 KLRPNFXTSOOIFI-UHFFFAOYSA-N 483.468 3.297 0 40 JGAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@@H](C)C1 71137504 CTCVPFPCNXMMRO-KRWDZBQOSA-N 450.539 3.421 0 40 JGAB CN1C(=O)[C@](O)([C@@H]2C(=O)Nc3ccc(Br)cc32)c2cc(Br)ccc21 101009565 BBPZTHXKOLLWJO-WMLDXEAASA-N 452.102 3.112 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 101343906 KZLWLYAZKLRSHS-UBPTVHNVSA-N 469.900 3.227 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 104571054 SGAJXODQSFLBBT-MBSDFSHPSA-N 456.498 3.315 0 40 JGAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cs1 108468371 VEAQUXCUBFJKFA-BMGDILEWSA-N 485.562 3.443 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccccc1 197472886 OXKDVFWXFWAYQK-OAQYLSRUSA-N 457.530 3.416 0 40 JGAB CCCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222708490 BULUBHWFZIERBU-OAQYLSRUSA-N 473.639 3.172 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222942633 UXJAQDTUCPBDCW-SFHVURJKSA-N 486.421 3.313 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 223502620 RTOORNBNQLBBRQ-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)[C@@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)cc1 245230610 VFSUPXYGEQIATC-KIXIZIRYSA-N 489.547 3.487 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCc1ccncc1 408636526 RPTGDDQRZWIOMI-UHFFFAOYSA-N 471.966 3.177 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669360 WFDCGSNFKZNPTO-AAGTZVQDSA-N 472.541 3.204 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408834222 VLCCLDUDRSGFFI-WVWKGNOCSA-N 466.559 3.487 0 40 JGAB CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC 409031555 HHQYECDFHPRCKS-QDUHJBTASA-N 478.570 3.206 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cc(C)cn1 585274861 PTURNKFXXBOSPE-SANMLTNESA-N 485.556 3.061 0 40 JGAB CC1CCN(c2nc(O)c3c(n2)NC(=O)C[C@H]3c2ccc(I)cc2)CC1 585655834 XZVFEEODDBZUKA-AWEZNQCLSA-N 464.307 3.497 0 40 JGAB COC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c2ccccc12 604105518 IKWDQJDEFZVCAV-HNNXBMFYSA-N 454.914 3.354 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 927648 PNZDJNRTEISFRY-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB CCCCOc1ccccc1C1(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)CCCC1 1805489 CFWDJJGYLRUXCE-BJLQDIEVSA-N 460.596 3.309 0 40 JGAB biogenic CC1(C)OC[C@@H]([C@@H]2OC(=O)C(OCC(=O)c3ccc(F)cc3)=C2OCC(=O)c2ccc(F)cc2)O1 4105157 PIIHUOLJHYLCLA-SFTDATJTSA-N 488.439 3.352 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(=O)n(-c5ccc(C)cc5)c(=O)[nH]c4c3)CC2)cc1 4767654 MVEWCYHORDILPM-UHFFFAOYSA-N 482.540 3.152 0 40 JGAB CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4791648 OPTUHVYBVOYLTM-JOCHJYFZSA-N 462.594 3.317 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1 8862533 YPFDETLELYCKTH-FQEVSTJZSA-N 489.663 3.183 0 40 JGAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N2CCNC2=O)nc2ccccc2c1=O 8885507 AQJKSFDVJJGFGE-UHFFFAOYSA-N 458.927 3.000 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263026 ZSARCFDMSMGPAP-UHFFFAOYSA-N 450.524 3.017 0 40 JGAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc(OC)c1OC 9312326 CIAZDMDMKCZFTF-GJRUODPFSA-N 487.475 3.077 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1OC 9438937 JTLFEYJUJHMTRU-CSKARUKUSA-N 495.395 3.013 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c12 9462979 CZWQGSMRMXVPAX-LJQANCHMSA-N 493.589 3.121 0 40 JGAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O 9467144 LTUACZJQXKKACY-UHFFFAOYSA-N 495.513 3.440 0 40 JGAB Cc1cccc(-n2c(SCc3nc(N)nc(Nc4ccc(F)cc4)n3)nnc2N2CCOCC2)c1 9477783 CTSMTLMYVADBDC-UHFFFAOYSA-N 493.572 3.355 0 40 JGAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)C2CCC(C(C)(C)C)CC2)c(=O)[nH]c1=O 9491590 BUNHDBNPAFNPRP-UHFFFAOYSA-N 456.587 3.151 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9550020 BCWANVBHZFRFJL-UHFFFAOYSA-N 477.583 3.016 0 40 JGAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(c2nc3ccccc3o2)CC1 9671252 INYGVEBCFJLNQG-SFHVURJKSA-N 498.605 3.055 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1C 9741024 NBRZASQKKULMSJ-FQEVSTJZSA-N 453.513 3.229 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CCCC4)c3)cc2)CC1 9875133 QUDGULLEZNSHFL-UHFFFAOYSA-N 486.638 3.310 0 40 JGAB O=C(NC1CC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9955481 BUPZBRWJQIHRJT-UHFFFAOYSA-N 461.971 3.272 0 40 JGAB Cc1cccc(NC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974124 NWVMUGLPPGCKPS-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB Cc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12 10166314 GFLSMHDKZLEQGB-UHFFFAOYSA-N 470.620 3.352 0 40 JGAB CCc1cccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12 10187100 HZSULDFHXQYHTL-KRWDZBQOSA-N 490.676 3.422 0 40 JGAB O=C(NCCc1ccc(Br)s1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10360247 ZWNSMOFPMFCTBY-UHFFFAOYSA-N 498.877 3.484 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1 11332345 YAWNNKFUHSIWLZ-UHFFFAOYSA-N 493.541 3.246 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)c(OC)c1 11906478 AKDQGEFMUQLFEI-UHFFFAOYSA-N 453.520 3.493 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1OC 12140690 UAMSZJOATBTDPM-UHFFFAOYSA-N 462.578 3.085 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2cc(C)ccc2C)cc1 12472748 XNKVVUSQOMXYNV-MGBGTMOVSA-N 471.623 3.247 0 40 JGAB CC(C)n1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2ccccc21 12627402 FZLNEPZTZAXGRT-UHFFFAOYSA-N 476.599 3.382 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nn1-c1ccccc1F 12728526 YDCZMRFPLGSUCF-UHFFFAOYSA-N 461.419 3.056 0 40 JGAB O=C(CNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Br 12754184 LFQIUCOFEXSPIZ-UHFFFAOYSA-N 462.319 3.195 0 40 JGAB Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccn3)c2cc(=O)n1C[C@@H]1CCCO1 12843301 SDCAMLQHQRVVAN-SFHVURJKSA-N 473.558 3.494 0 40 JGAB O=C(COC(=O)CCS(=O)(=O)c1ccccc1)/N=c1\sccn1Cc1ccccc1Cl 13095470 IQASMTXSEWJVBT-LNVKXUELSA-N 478.979 3.086 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccco3)C2=O)cc1 13112651 VCJZGABXULWGTC-OAQYLSRUSA-N 486.484 3.270 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 13117865 KCCUQRIOYDQCCB-VQIMIIECSA-N 453.564 3.381 0 40 JGAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1C 13149838 WYCJSBBLRPNQOE-AREMUKBSSA-N 457.486 3.466 0 40 JGAB COc1ccc(-c2noc(CNC(=O)Cc3c(C)c4ccc(OC)c(OC)c4oc3=O)n2)cc1 13628432 WRJCNQJXMPMVHN-UHFFFAOYSA-N 465.462 3.036 0 40 JGAB CC[C@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 13721335 XFOSPLNUXDMUSD-YVEFUNNKSA-N 451.545 3.373 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)ccc1C 15180224 RHHBJXBEPPSUNQ-UHFFFAOYSA-N 458.536 3.458 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nn3cnc4scc(-c5ccccc5)c4c3=O)c(C)n2n1 15511777 ISEDNBJZYDLUCY-UHFFFAOYSA-N 477.575 3.214 0 40 JGAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(C(C)=O)cc1 15676450 SDMNZFJCLXANBU-NRFANRHFSA-N 487.965 3.076 0 40 JGAB biogenic,in-vitro COc1cc(NC(=O)C(C)(C)C)c(C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC 17057404 AFVJVTFVMBRSSR-CQSZACIVSA-N 483.521 3.219 0 40 JGAB COc1cc(CC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc(OC)c1OC 18948098 HTDQXCACUQWRPI-UHFFFAOYSA-N 454.479 3.112 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccnc2)CCC3)cc1OC 19819215 FQVQSJFPJVQQRL-UHFFFAOYSA-N 453.520 3.493 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 19856407 AGKDLHPGMHBXLQ-UHFFFAOYSA-N 475.748 3.294 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 20211761 ASPBUUVBTWTTAK-UHFFFAOYSA-N 463.603 3.432 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 20456566 FCVZDNZLAUWHPO-AWEZNQCLSA-N 470.975 3.179 0 40 JGAB C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1cc(Cl)cc(Cl)c1 22031276 ICHJWPPCJIFQEO-JTQLQIEISA-N 451.353 3.294 0 40 JGAB CC(C)[C@@H](C)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 22202615 HMECWXORPZVALO-CYBMUJFWSA-N 455.964 3.139 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc2c(c1)OCO2 29600050 XUBUYAITLYTLSQ-UHFFFAOYSA-N 459.351 3.140 0 40 JGAB O=C(Cn1cnc2c(Br)cc(Br)cc2c1=O)Nc1ccc2c(c1)OCO2 32747446 UUKUJTZSZAANKE-UHFFFAOYSA-N 481.100 3.289 0 40 JGAB O=C(CCn1cnc2sccc2c1=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 32881935 FTMDGJLATIDFTI-UHFFFAOYSA-N 451.474 3.001 0 40 JGAB O=C(OCc1cn2ccccc2n1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 32910295 OVMCIJFKDKBAJM-UHFFFAOYSA-N 476.558 3.202 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 32957569 ZFTUIZZXNCCCIJ-XEDBTPMOSA-N 464.562 3.238 0 40 JGAB CCC(=O)c1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 35421780 XYIAUQYZVFVQSG-UHFFFAOYSA-N 477.483 3.460 0 40 JGAB NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccc(F)c(F)c4)n3)ccn2)CC1 35424669 PVZOERMBDFMYRR-FQEVSTJZSA-N 468.508 3.449 0 40 JGAB biogenic,in-vitro COc1ccc(C2=NC3(CCN(CC(=O)Nc4cccc(C(F)(F)F)c4)CC3)NC2=O)cc1 35430656 YLMBINVLEZXJAW-UHFFFAOYSA-N 460.456 3.064 0 40 JGAB CNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(OC)c(OCc3cn4ccccc4n3)c2)cc1 40152703 HDACICHQHYSYLK-MDWZMJQESA-N 492.557 3.482 0 40 JGAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCN(C)CC4)nc3)no2)cc1 49155154 HLCURDYVDGAWOO-QFIPXVFZSA-N 461.570 3.179 0 40 JGAB biogenic,in-vitro COc1ccc([C@@H](CN2CCN(C)CC2)NC(=O)CCCc2nc(-c3ccc(F)cc3)no2)cc1 58178817 FDIPRFUNIWTRRI-HSZRJFAPSA-N 481.572 3.312 0 40 JGAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 60331349 RECCMSDZCWTSKN-KRWDZBQOSA-N 467.520 3.144 0 40 JGAB COc1cc(-c2nc3s/c(=C/c4ccc(Br)cc4)c(=O)n3n2)cc(OC)c1OC 68561546 KNGVHBMYGGZYNI-LZYBPNLTSA-N 474.336 3.154 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(C)cc4C)CC3)CC2)cc1 72328334 WVRXYSREQYFNMD-UHFFFAOYSA-N 455.624 3.361 0 40 JGAB CC(C)C[C@H](C(=O)NCc1ccc(-n2cnc3ccccc32)nc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 89802286 IPHIOXOBRIRQIG-ZRCGQRJVSA-N 471.561 3.403 0 40 JGAB CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 97161418 WCTDBPFTDLWEET-QHCPKHFHSA-N 473.577 3.445 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@@H]2C(=O)N1c1ccc2c(c1)CCC2 101109401 UVXRJCQYYNJNSH-OALUTQOASA-N 493.321 3.481 0 40 JGAB C[C@@H]1[C@@H](NC(=O)CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)CCC[C@H]1C 103930326 YHERUNZVVFHAEK-AOIWGVFYSA-N 454.537 3.202 0 40 JGAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 222636987 KSMPFTAFRTXBFV-UHFFFAOYSA-N 454.548 3.258 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222810213 BUGSUNVHRRUAMV-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223061052 VLTDCGAKQLIRFM-NRFANRHFSA-N 458.580 3.370 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223586711 YBMPYENZUMFFSU-JOCHJYFZSA-N 477.602 3.315 0 40 JGAB COc1ccc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)ccc2c1 223631290 MEKIMHYFUSITKD-UHFFFAOYSA-N 464.565 3.345 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)Cc1ccccc1Cl 224538242 TXBOEABCKQHWSN-UHFFFAOYSA-N 464.031 3.404 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl 224815347 GJCPCOFLRIGOEI-UHFFFAOYSA-N 480.030 3.417 0 40 JGAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224972212 KRGDKYIFPWXXFU-WDJPJFJCSA-N 495.620 3.203 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225433314 MFXOCJPJFVNMQC-RTBURBONSA-N 494.057 3.481 0 40 JGAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1Cl 225519677 OTULNGVBPGRRKD-HNNXBMFYSA-N 450.944 3.474 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 225684538 GEHCYNWCXBDION-IBGZPJMESA-N 491.629 3.344 0 40 JGAB CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1 225879674 JTWLMSADRBUSHO-UHFFFAOYSA-N 459.623 3.282 0 40 JGAB S=C(NCCCc1ccccc1)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1 225965225 KPIGEAXUVAGFOG-UHFFFAOYSA-N 467.624 3.174 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245230203 NIGZOWKUUPUJCK-SRCYTUNASA-N 484.524 3.395 0 40 JGAB O=C(COc1ccc(Cl)cc1/C=c1\sc2ncnn2c1=O)Nc1cccc(C(F)(F)F)c1 256055459 HSXBXHLOMJQGQB-APSNUPSMSA-N 480.855 3.388 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)c1 408584987 XLJCLASRIITJNU-AZUAARDMSA-N 460.596 3.242 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NC[C@H]1CCCO1 408636267 NAEOZPXABJRIPX-OAHLLOKOSA-N 459.351 3.468 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408650798 CAATYYOTNRHNOW-IBGZPJMESA-N 465.550 3.276 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408656643 NSBHRBDNCMWJIQ-HNNXBMFYSA-N 478.332 3.285 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)c1 408657818 HSHZPDSAJGRJMZ-GFHCSAFJSA-N 460.486 3.192 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)CC1 408705579 IXXUREPWYUNTCC-UHFFFAOYSA-N 459.612 3.207 0 40 JGAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(OC)c1 409064536 CTOUHRWRMMRINN-SXGWCWSVSA-N 462.911 3.210 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409108315 ZYZWIZGXBCSCPQ-FGGAIWKESA-N 482.005 3.463 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 409189111 DADRSUNGBJVBBR-UHFFFAOYSA-N 488.347 3.386 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@](O)(COc2ccc(C)cc2)C1 585280450 NUIKJUCYIJXMMT-GDLZYMKVSA-N 495.664 3.334 0 40 JGAB O[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCN3CCOCC3)c2)CC1 585281020 DGOHTYHRZNXXMI-AREMUKBSSA-N 458.574 3.333 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1C 667384 RNRYPCJYCGNZML-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB COc1cc(-c2nnc(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)o2)cc(OC)c1OC 3287475 PSMNULGLYDLGOH-UHFFFAOYSA-N 488.913 3.367 0 40 JGAB O=C(COc1ccc(F)cc1Br)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3428114 MUZJCEFKUWICQQ-MDWZMJQESA-N 483.359 3.112 0 40 JGAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NCc5c[nH]c6ccccc56)CO[C@H]34)n2)cc1 5438952 ZEKJOILKZJAOPO-CXSMSNRLSA-N 457.534 3.370 0 40 JGAB biogenic,in-vitro CC[C@@H](C(=O)NCCC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6631826 SLAXYZXVKJXXGQ-HNNXBMFYSA-N 466.007 3.061 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1SC[C@H]1CCCO1 8735721 UJVAZXFZCNQGOZ-GOSISDBHSA-N 462.593 3.231 0 40 JGAB CCS(=O)(=O)N(C(=O)c1cccs1)c1ccc2c(c1)c(C(C)=O)c(C)n2S(=O)(=O)CC 8870553 CADUZRMKBAYHNX-UHFFFAOYSA-N 482.605 3.408 0 40 JGAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCn3ccnc3)CC(=O)N21 8918541 VCMLSNZOEQJSJU-BKMJKUGQSA-N 469.545 3.148 0 40 JGAB biogenic O=C(CSc1nnc(SCC(=O)NCc2cccs2)s1)NCc1cccs1 9128228 MAQIXALXDKCBJH-UHFFFAOYSA-N 456.665 3.478 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 9130886 FGBDAZMWHVYRKC-UHFFFAOYSA-N 499.643 3.094 0 40 JGAB CCc1ccccc1-n1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1N1CCOCC1 9209349 CNIGDFFZFLGJLU-QGZVFWFLSA-N 495.605 3.192 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(OC)c(OC)cc32)cc1 9287120 JXMSQZDKZDQTIX-UHFFFAOYSA-N 459.502 3.371 0 40 JGAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 9288577 GBCILMZTYJQLAY-UHFFFAOYSA-N 486.615 3.151 0 40 JGAB O=C1S[C@H](Nc2ccc(Br)cc2)C(=O)N1CCN1C(=O)c2ccccc2C1=O 9338819 MNNCBKOCJXURKG-HNNXBMFYSA-N 460.309 3.179 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)cc2)CC1 9378697 DLDMEMKJPHQZLN-UHFFFAOYSA-N 456.612 3.174 0 40 JGAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc1)n2C 9434264 DWJUNUCRMWISST-JZLCZTKTSA-N 489.619 3.178 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)NC[C@H]4COc5ccccc5O4)c(=O)c23)s1 9536812 QXKABFRADRRSOO-AWEZNQCLSA-N 453.545 3.451 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 9584553 XCQZASKCVQVSCZ-UHFFFAOYSA-N 457.442 3.241 0 40 JGAB Cc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O 9634641 FRZAEMZLTDOFQB-UHFFFAOYSA-N 479.540 3.403 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O 9646076 ALIAZDZESUCLHW-SANMLTNESA-N 466.501 3.436 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(Cc4cccs4)n3C)ccc21 9875732 HVZIIFGXJFATBJ-UHFFFAOYSA-N 462.622 3.155 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497358 MZEBDEKYXLFBLK-RJESQKRESA-N 496.560 3.183 0 40 JGAB CCOC(=O)CN(C(=O)CSc1nnc2c(n1)[nH]c1ccc(OC)cc12)c1ccc(F)cc1 12498573 TZUJAUNDSNKDSE-UHFFFAOYSA-N 469.498 3.342 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1c(SC(F)F)nc2ccccc21 12525330 PNGAAUSEWFPCDB-UHFFFAOYSA-N 473.505 3.263 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C12CC3CC(CC(C3)C1)C2 12539700 JPFIWMCXGUVIDM-RQRSBSQGSA-N 482.577 3.075 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)C1 12620294 SMNXTOCUGCYVLO-HDICACEKSA-N 478.622 3.016 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 12645499 CXQLQUNQAYCTMZ-QGZVFWFLSA-N 463.987 3.216 0 40 JGAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)[C@H]1CN(C(C)=O)c2ccccc2O1 12691757 JPKUSFPAOCAPMR-HSZRJFAPSA-N 463.490 3.070 0 40 JGAB Cc1ccccc1OCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12847632 DXXZDGZTANMPNE-UHFFFAOYSA-N 480.970 3.384 0 40 JGAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1 12850263 SORFIWQKLGNHPB-HOTGVXAUSA-N 487.910 3.267 0 40 JGAB CCOc1ccc2nc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1 12932005 NHFCAASNECACGR-CYBMUJFWSA-N 477.564 3.162 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)c(F)c1 12938328 UQLYGBQNTBQYPY-HNNXBMFYSA-N 480.533 3.404 0 40 JGAB O=C(CSc1nnc(CN2CCCC2=O)o1)Nc1nc(-c2ccc(F)c(F)c2)cs1 13028782 QGNNEJKPFOHVNP-UHFFFAOYSA-N 451.480 3.325 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3Br)OCCO4)CC2)cc1 13112659 HTEZKEUCMTXMSN-UHFFFAOYSA-N 467.385 3.035 0 40 JGAB CC[C@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1cccc(Cl)c1)S(C)(=O)=O 13712295 LJGUQPDOOBXABH-LJQANCHMSA-N 476.986 3.321 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1N1CCOCC1 14236173 LPOOBMOVHQJGDK-UHFFFAOYSA-N 469.615 3.349 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14240723 IDBCHLMDLLQYNF-BEFAXECRSA-N 484.043 3.079 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)CC2)c1 14349957 LTLJUOHSOQQHNV-UHFFFAOYSA-N 473.938 3.344 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1-c1ccccc1 15048169 VZENTCKFGUYZRN-RUZDIDTESA-N 457.530 3.419 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(-c2ccccc2)cc1 15138156 JFUTZFZGPBVVJX-NRFANRHFSA-N 470.572 3.071 0 40 JGAB O=C(CNC(=O)C1CCCCC1)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 15744071 MRRFNEIWEGDTHM-UHFFFAOYSA-N 451.495 3.401 0 40 JGAB COc1cccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1OC 16044116 JGHRONVTINQYLJ-UHFFFAOYSA-N 482.002 3.212 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)NCCc2nc3ccccc3s2)cc1 16695279 MJRSOGYZGSQPRG-QGZVFWFLSA-N 474.652 3.336 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)NC(=O)NCc1ccccc1 16791632 LJQGONYQQJSWJF-SJLPKXTDSA-N 466.563 3.082 0 40 JGAB Nc1nc(SCC(=O)Nc2ccccc2Br)ncc1S(=O)(=O)c1cccs1 16842154 HMHSTTYZTLUXKB-UHFFFAOYSA-N 485.410 3.446 0 40 JGAB O=C(C[C@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19817692 YQECNSGSSFWZGB-FQEVSTJZSA-N 455.474 3.319 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 20018937 GLYVRZMRYIHIAX-LJQANCHMSA-N 468.575 3.472 0 40 JGAB COc1ccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236538 LKGQKCKEBSOOSY-QGZVFWFLSA-N 452.960 3.148 0 40 JGAB COc1ccc(CN2CCN([C@H](C(=O)O)c3c[nH]c4cc(F)ccc34)CC2)c(OC)c1OC 20720419 IBITTZIUFYKTIV-NRFANRHFSA-N 457.502 3.276 0 40 JGAB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 21194465 UDMJRMQTGLAGLZ-UHFFFAOYSA-N 483.546 3.318 0 40 JGAB Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 21559456 HHRLUCDDWZZVLA-SIBVEZHUSA-N 468.550 3.271 0 40 JGAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 22357507 PWYIVJQHZLPYTH-HNNXBMFYSA-N 473.555 3.129 0 40 JGAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc(Br)cc3)no2)C(=O)N1c1ccc2c(c1)CCC2 23126619 ILQAEHWRLRLTEX-MOPGFXCFSA-N 493.321 3.481 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 23242953 VQBUYDBTMQJHRD-YIXXDRMTSA-N 474.557 3.078 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 24229993 VVVPVFCHQHZLDE-UHFFFAOYSA-N 459.468 3.426 0 40 JGAB CSc1nc(C)c(CCC(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)n1 29504230 BEATZZPLQQFQBG-UHFFFAOYSA-N 470.595 3.168 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)Nc1cccc(Cl)c1 32640159 YCJUQTBQIPFSKX-NVXWUHKLSA-N 471.938 3.332 0 40 JGAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1 32754911 KLFBBEMPXZNYII-UHFFFAOYSA-N 468.959 3.328 0 40 JGAB CC(C)n1ncc2cc(C(=O)N3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)cnc21 32869037 IHKPYOUKAJYKPJ-UHFFFAOYSA-N 453.568 3.390 0 40 JGAB CCc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 33310006 ILHVZQIDELYDCU-UHFFFAOYSA-N 488.013 3.399 0 40 JGAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC 33325569 ZPXNHCSWTWZBNX-HXUWFJFHSA-N 483.590 3.208 0 40 JGAB Cc1ccc(-c2cc(NC(=O)CN3CCN(c4ncccn4)CC3)n(-c3ccccc3)n2)cc1 36447666 ZSVHDNPKUKUXPM-UHFFFAOYSA-N 453.550 3.398 0 40 JGAB C[C@H]1C[C@@H](C)CN(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1 40146760 CKYHERCRILDXBA-OYRHEFFESA-N 475.699 3.450 0 40 JGAB COc1ccc(C(C)=O)cc1CC(=O)N1CCC(C(=O)Nc2ccc(Br)cn2)CC1 40148909 CSYGCMLHCYOQAH-UHFFFAOYSA-N 474.355 3.475 0 40 JGAB CCOc1ccc(C)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(C)ccc2OCC)CC1 48044538 DPPYLAAOKFVKIJ-UHFFFAOYSA-N 496.651 3.186 0 40 JGAB CCOC(=O)c1cc(S(C)(=O)=O)ccc1NC(=O)c1nn(-c2ccc(C)cc2C)nc1C 58441067 PTESJSPXIRBORD-UHFFFAOYSA-N 456.524 3.025 0 40 JGAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cn3ccsc3n2)CC1 62602501 CYNPGIOFDBJIDY-UHFFFAOYSA-N 475.821 3.318 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)N[C@@H](C)CCc1ccccc1 64817678 KSYGHOHEKODJDW-SFHVURJKSA-N 491.567 3.013 0 40 JGAB COc1cc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc(OC)c1OC 67695085 LVHCGRTZVOMPOA-UHFFFAOYSA-N 474.311 3.337 0 40 JGAB O=C(NC[C@H](O)CN1CCc2ccccc2C1)Nc1cccc(C(=O)N2CCc3ccccc32)c1 72062274 ZKGYSNCMQSDNRG-VWLOTQADSA-N 470.573 3.430 0 40 JGAB CS(=O)(=O)Nc1ccccc1C(=O)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 89489986 MVMNJSLSTVCENZ-UHFFFAOYSA-N 455.502 3.471 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1 89609036 LMPQQTKKEHHPOH-UHFFFAOYSA-N 462.955 3.270 0 40 JGAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2ccc(Br)cc21 96115406 AIWJBLAYMWALNN-SFHVURJKSA-N 469.339 3.051 0 40 JGAB biogenic COc1ccc(Cl)cc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]21 101352862 MPLMNLRFZMYJRB-MSOLQXFVSA-N 462.293 3.242 0 40 JGAB C[C@@H](NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 104749608 WWGWWKHGZCYRTF-JIYIMXKPSA-N 483.030 3.225 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)o1 107709648 VLZIWDQCGPWVQG-UNOMPAQXSA-N 493.447 3.316 0 40 JGAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 123417524 AZQXUKYKNURJJT-FRFJSSPGSA-N 492.609 3.366 0 40 JGAB COC(=O)c1cn(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc12 222581426 UXNMZCDQTUXTQK-UHFFFAOYSA-N 465.325 3.297 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1 222664936 VPHQVBJRUOATQD-UHFFFAOYSA-N 453.358 3.106 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc4ccccc34)ccc2Cl)CC1 222881111 SKIRILHSENAMRW-UHFFFAOYSA-N 457.983 3.359 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(OC)cc(OC)c1 223068948 USFNYKHPZWAGMM-HNNXBMFYSA-N 479.371 3.399 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223391476 JBBUFPYRKJPZRG-QHCPKHFHSA-N 497.617 3.168 0 40 JGAB O=C(NCCOc1ccc(F)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224004070 SCJTZRPLCBXWMM-UHFFFAOYSA-N 497.592 3.141 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224308493 PSZQZFWLAACMHG-MRXNPFEDSA-N 452.960 3.087 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224752528 LYOPZNZYLJEQLM-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(Cl)cc3)s2)c1 225113801 SLSMAMABEPZIAH-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)C1 225260517 FTOOPKHKNLWTSJ-YCPFAOKUSA-N 464.638 3.141 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225433155 ZPPXARJGFIBVLA-RBUKOAKNSA-N 494.057 3.481 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225471474 IXAPIWZTWCMBNU-FQEVSTJZSA-N 459.612 3.175 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 229606139 WGBDCNYTDUYXSV-NMLBUPMWSA-N 469.419 3.311 0 40 JGAB O=C(NCC[C@H]1CCCCN1C(=O)c1cccc(N2CCCCS2(=O)=O)c1)c1ccccc1 257208514 BMMFGLIKRJRZTF-JOCHJYFZSA-N 469.607 3.431 0 40 JGAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)Cn3c(=O)n(C)c4ccccc43)C2)o1 257210364 BUHRRISARIMZLC-IBGZPJMESA-N 460.534 3.334 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3ccc(C)cc32)cc1 260848713 PBQIZXORWBFXKJ-XMMPIXPASA-N 482.558 3.155 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)C(C)C)Oc3ccc(Cl)cc32)cc1 260912740 YLGLOQHNRMMBKF-VBKZILBWSA-N 452.960 3.466 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 260924044 UXJSJXMJVDLJOB-OAQYLSRUSA-N 473.639 3.113 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@@H]5c5ccccc5)[C@H]4C3=O)cc2)no1 408658745 IMYZFRWZOGGBLF-KRTCKXGQSA-N 499.523 3.708 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408669322 VVDRXXITOXZWSY-ZGJXEWGXSA-N 460.530 3.119 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc(Cl)c1Cl 408670449 PZTAOQHOOMBVPN-NSHDSACASA-N 484.723 3.322 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(C)c2)cc1 408675312 VJUFXGXQANQNEV-UHFFFAOYSA-N 483.546 3.311 0 40 JGAB C[C@@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703752 GSOSXARZUZHFNK-HNNXBMFYSA-N 485.027 3.315 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 409322337 KAVJSMRPOOCPCW-UHFFFAOYSA-N 480.428 3.117 0 40 JGAB O=C(c1ccc(S(=O)(=O)c2ccccc2)o1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 526052222 GBBOHBFRVZHIBT-GOSISDBHSA-N 477.535 3.081 0 40 JGAB CC[C@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 575423792 QHFVQCHSJMLQMF-CMPLNLGQSA-N 489.251 3.188 0 40 JGAB O=C1NCCOCCCCC2(CCN(C(=O)Cc3cccnc3)CC2)COc2ccccc21 643571430 MESPPOMKXLCNJN-UHFFFAOYSA-N 451.567 3.242 0 40 JGAB COc1ccccc1OCC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643579156 VALIDKUBFUOYBQ-UHFFFAOYSA-N 496.604 3.380 0 40 JGAB C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 669680 YRIDEMXFSVROJQ-FNGUVFISSA-N 496.610 3.303 0 40 JGAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)c23)C1 928921 RFAWXDNQPPLHIF-AWEZNQCLSA-N 456.593 3.486 0 40 JGAB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S 976062 CTLVSUMRHIWIIS-MRXNPFEDSA-N 493.358 3.079 0 40 JGAB O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)NCc1ccccc1Cl 3375839 NZMHVJHTFKCEDZ-PGRDOPGGSA-N 462.930 3.229 0 40 JGAB CCOC(=O)[C@@H]1c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 5328360 KFOSCNCDHCQHRR-OUWXYEHJSA-N 470.474 3.023 0 40 JGAB O=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3ccccc3)ccc(=O)n1C2 8263783 ILYSWQZWUZONAY-DLBZAZTESA-N 482.537 3.439 0 40 JGAB biogenic,in-vitro COc1ccc(OC)c(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)c1 8619457 UOJDIMVNADADKK-UHFFFAOYSA-N 472.548 3.030 0 40 JGAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)C(=O)N(C)Cc1ccccc1 8686846 AAJPKRBDZASFOT-KRWDZBQOSA-N 467.547 3.274 0 40 JGAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1 8815758 DVBBXICPGQDDHO-KGENOOAVSA-N 471.469 3.495 0 40 JGAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 8861245 IBCOAQFKYHVBFM-UHFFFAOYSA-N 473.485 3.056 0 40 JGAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)N1CCN(c2ccccn2)CC1 8936706 DBILMYHKANWDIZ-QGZVFWFLSA-N 470.624 3.022 0 40 JGAB C[C@H]1CSC(N(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccc(Cl)cc2)=N1 9125660 AFIDBHVKWRTCMF-PSLXWICFSA-N 484.965 3.394 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)c1 9244463 QLSWYUQFBLHKPQ-UHFFFAOYSA-N 493.614 3.299 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 9341713 LZIDJLMFECEWGS-VLVHOKLOSA-N 487.434 3.469 0 40 JGAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 9426970 QXZBDCKIKYKJLU-UHFFFAOYSA-N 478.574 3.273 0 40 JGAB CC(C)C[C@]1(c2ccccc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9513326 VNUKFNZBZALCJT-AFMDSPMNSA-N 464.566 3.344 0 40 JGAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 9599613 MOFKDHYPSVJFQA-HNNXBMFYSA-N 476.942 3.442 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCC2=CCCCC2)cc1 9744967 DGJQEJSIKLAUIO-OAQYLSRUSA-N 461.628 3.051 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)CCCC2 9761693 YWBSTWQBKDWADA-UHFFFAOYSA-N 454.504 3.056 0 40 JGAB COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1OC 9830985 BZVFVJZBVKZJRH-UHFFFAOYSA-N 494.935 3.110 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSCc1nc2sc(C)c(C)c2c(=O)[nH]1 9883069 FOKRGJVFKKLGTO-UHFFFAOYSA-N 480.637 3.032 0 40 JGAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1 9958918 GKOZJRFCLXSUTK-HNNXBMFYSA-N 454.508 3.287 0 40 JGAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1F)c1ccccc1 9972709 ISHZQMBZHRFHGV-PMACEKPBSA-N 451.406 3.300 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c([N+](=O)[O-])cc1OC 9972812 CERFVQHLKKXZFA-JMIUGGIZSA-N 483.502 3.233 0 40 JGAB CC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1 9991826 QEBXOESAWHXHMN-UHFFFAOYSA-N 481.596 3.046 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3C)cc1 11685017 QXJCFRNTECEGJC-UHFFFAOYSA-N 474.612 3.047 0 40 JGAB COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc(OC)c1OC 12291696 ZKMICTNUHTWXHY-CSODHUTKSA-N 468.428 3.125 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)CC2)cc1 12524794 JELRGFKOAXISCT-LJQANCHMSA-N 452.580 3.459 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc(Cl)c(N)cc2OC)ccc1C 12624462 BXYARBLUFNWVFM-UHFFFAOYSA-N 483.974 3.065 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1c(C(C)=O)ccc2ccccc12 12632181 ZWSMQKDPPHRHEE-UHFFFAOYSA-N 456.520 3.319 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 12818803 COPRIPVMADHMCG-DEOSSOPVSA-N 472.545 3.424 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1C 12928309 PLLPAFXZTGCQKM-SFHVURJKSA-N 458.580 3.353 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCc2sccc2[C@@H]1c1cccs1 12974467 RYNYGYUUTGGEHC-JOCHJYFZSA-N 490.628 3.424 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 13096616 GEUOSBHUHHFDCN-NRFANRHFSA-N 464.543 3.003 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)N(C)C)cc1 13137988 LXIXODRHIWBPNA-RUZDIDTESA-N 479.602 3.479 0 40 JGAB COc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2C)cc1 13141152 HVHJSYKZQOBHQM-UHFFFAOYSA-N 473.576 3.400 0 40 JGAB CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NCC(=O)Nc2cccc(C(F)(F)F)c2)CC1 13145637 KGWVSGZYWTTXQK-OAQYLSRUSA-N 462.516 3.009 0 40 JGAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13164870 NKGARMBSEDUPGR-UHFFFAOYSA-N 458.565 3.176 0 40 JGAB CC(C)CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 13508151 DMINBRXWNBGVPI-HSZRJFAPSA-N 454.571 3.469 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C)cc1OC 14083413 KYQSIWUXTURVBY-UHFFFAOYSA-N 464.345 3.388 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc2c(c1)OCO2 14398718 GDFSRIQKANPKJQ-UHFFFAOYSA-N 459.293 3.112 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14521154 SLYRVARNTNEORJ-UHFFFAOYSA-N 486.498 3.476 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)C1 17244963 MVSAVMNQJQJIMJ-IYBDPMFKSA-N 498.561 3.427 0 40 JGAB CCCCN(C(=O)c1cc(Cl)c2c(c1)OCCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 17345755 QCZVFWHGCPGNCW-UHFFFAOYSA-N 464.950 3.036 0 40 JGAB CCOc1ccc(NC2CCN([C@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)cc1 18217921 DMOBRLCLFXRDPZ-QFIPXVFZSA-N 451.523 3.080 0 40 JGAB COc1ccccc1N1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19220758 VWAGFXYSELCVLR-XMMPIXPASA-N 487.608 3.498 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cccnc21)Nc1ccccc1C(F)(F)F 20356837 ZILPYIWFKSCSKP-UHFFFAOYSA-N 472.398 3.403 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557865 BXLASCGXSWGLRC-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1OC 22246689 XRLQOXUYZSWTJZ-QHCPKHFHSA-N 480.586 3.178 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853740 LPBUZYZPHJQHBL-OAHLLOKOSA-N 464.389 3.108 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)NC(=O)N[C@@H]1c1ccccc1 23866048 XXPHNHBDKARDLZ-WPSZSDGUSA-N 491.544 3.011 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 23873204 PKIISCUNDRVFRB-XMMPIXPASA-N 471.623 3.055 0 40 JGAB CN(CC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1)S(=O)(=O)c1cccs1 24494666 NVJWCKUCWLWLDD-UHFFFAOYSA-N 459.634 3.103 0 40 JGAB CN1c2cc(Cl)ccc2-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)ncc2S1(=O)=O 33039642 WWZZJCNGAPPXIW-UHFFFAOYSA-N 490.950 3.395 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C 33272053 LKNOIXANGUQAJT-UHFFFAOYSA-N 479.558 3.429 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc2cccc(CN3CCCC3=O)c2)cc1 40089475 POAKBHBJVNTRSE-QHCPKHFHSA-N 471.623 3.127 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)c1 40478446 QXIMPJGKMRORDM-UHFFFAOYSA-N 459.502 3.176 0 40 JGAB Cn1c(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)nc2ccccc21 49155064 ASTZJHKGUSUMAI-NRFANRHFSA-N 486.580 3.057 0 40 JGAB biogenic,in-vitro CCOC(=O)C1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57594780 GVEGBVWPWNISOA-QFIPXVFZSA-N 480.569 3.003 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)cc2c1 57615748 GJJTUOXFSYAIAC-HSZRJFAPSA-N 476.556 3.446 0 40 JGAB C[C@H](NC(=O)N[C@H](C)CCc1ccc(Br)cc1)c1cccc(S(N)(=O)=O)c1 58202302 JDECCCFEUPEGJV-KGLIPLIRSA-N 454.390 3.478 0 40 JGAB COc1cccc([C@@H](C)NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67197331 IXPARMRLHAHGRO-CQSZACIVSA-N 482.338 3.207 0 40 JGAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1cc(Br)ccc1Sc1nnnn1C 69978819 KLHYIKSYBKQGGA-QLJPJBMISA-N 462.329 3.291 0 40 JGAB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C1)C2=O 71853327 QXRZZSIEAGPXGT-XJBYLCIRSA-N 469.517 3.082 0 40 JGAB O=C(Nc1nc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)co1)c1ccsc1 77196539 OLRVQQZOXAKTTJ-UHFFFAOYSA-N 451.430 3.365 0 40 JGAB O=S(=O)(c1ccc(OCCN2CC=C(c3c[nH]c4ccccc34)CC2)cc1)N1CCOCC1 89866583 ZKFXHRVOLKVIAV-UHFFFAOYSA-N 467.591 3.357 0 40 JGAB COCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 103459157 PHMJDFOIGNOQGN-MXEMCNAFSA-N 454.885 3.194 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC 166313762 MWDCSDAJZLDFFK-WQRHYEAKSA-N 458.923 3.451 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222401419 RCTCVDCXTMHZTQ-OAQYLSRUSA-N 479.602 3.354 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222835042 YQNJVTRYZIBAON-KRWDZBQOSA-N 480.030 3.438 0 40 JGAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 222863940 AOGYEHXKAMVRHI-UHFFFAOYSA-N 468.575 3.431 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223098217 LVJBEBZHWZROQQ-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 224106078 QUBFFYAQKZBZQX-UHFFFAOYSA-N 466.987 3.122 0 40 JGAB CC(C)Sc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224480968 IPMIPZVYJUJLTP-UHFFFAOYSA-N 464.609 3.017 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(F)c(F)c1 224633730 ZKFHXXQUMKNJII-UHFFFAOYSA-N 465.566 3.423 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224790624 UYSMXPHXZSUSNK-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225148491 GCYLRWMLYYCXRV-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 225493793 HULBBCCNCDINTO-VIFPVBQESA-N 450.995 3.105 0 40 JGAB COc1cccc(Oc2nccnc2[C@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)c1 257335323 YJRWFBAKPLCJHB-IBGZPJMESA-N 462.554 3.284 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)C(=O)NC1CCCCC1 408613475 UNNYTWVQLFQDHN-NRFANRHFSA-N 485.650 3.409 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 409025964 BZCTVCYOFNPWPN-UHFFFAOYSA-N 478.548 3.314 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2CC)cc1 409162115 CUPZXEXOVJIODN-UHFFFAOYSA-N 481.578 3.444 0 40 JGAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409176054 XQKHTEYIUDPEFQ-UHFFFAOYSA-N 453.568 3.205 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(C(=O)O)cc1 409205109 LWCHOEPHNOFFDG-ULBZPVTCSA-N 452.466 3.216 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Br)c1OCC(=O)O 409245191 OTYIWSOMABXYGB-LZYBPNLTSA-N 475.295 3.322 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(C)c2)cc1 409382975 PQTZXGWCEULJRH-UHFFFAOYSA-N 453.520 3.221 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@@]2(O)CCCC[C@H]2C1 524732072 WBTMUKWIQBTYJE-FPWIQGANSA-N 459.546 3.345 0 40 JGAB biogenic COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCn1ccnc1C 585272350 MKWHRZQHQWTBIL-SANMLTNESA-N 485.556 3.061 0 40 JGAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2ncnc(O)c2c1 604404118 COMNSFOJVRMZTJ-QHCPKHFHSA-N 451.442 3.089 0 40 JGAB biogenic CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccccc3F)Cc3ccccc31)N2S(C)(=O)=O 2037949628 HIURUTFCNMFVMD-YADHBBJMSA-N 459.587 3.377 0 40 JGAB COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)NCCc3ccc(F)cc3)n2)cc1 1339656 DQHJYAMOEHILOO-UHFFFAOYSA-N 474.496 3.099 0 40 JGAB CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc1 1425983 ZUEWXUWPDHFWIH-UHFFFAOYSA-N 451.548 3.096 0 40 JGAB CCN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)CC1 2436788 DFKZIBBHNXYFIE-UHFFFAOYSA-N 468.627 3.069 0 40 JGAB CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O 2625593 NBGUJEFHZWGUGJ-UHFFFAOYSA-N 478.534 3.040 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2C1=O 2654987 DIBZUPGUALTRGH-UHFFFAOYSA-N 493.545 3.172 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)c1 2691015 CVBUGQRQWYIMTQ-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB Cc1sc2nc(COC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)[nH]c(=O)c2c1C 3329474 ISDWTDJSCOKKTP-UHFFFAOYSA-N 489.497 3.032 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CN(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 3415595 NQLQYIGOHKOZHQ-UHFFFAOYSA-N 460.962 3.003 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8442900 ARMMQNVGGFHUAM-UBXANZILSA-N 468.962 3.460 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F 8687753 ASPUFLUJCWPKDU-UHFFFAOYSA-N 473.368 3.321 0 40 JGAB CC(C)(C)c1ccc(OCC(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 9048664 DZXVMVYYXYZADM-HXUWFJFHSA-N 465.612 3.255 0 40 JGAB NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1 9130121 LWZRXMCVPJXCDI-UHFFFAOYSA-N 478.603 3.360 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@@H]3C2=O)c(C)c1 9185005 VTJYMRPSTHWBLE-CMCWBKRRSA-N 480.362 3.497 0 40 JGAB COc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 9186303 JUTCJYCNFYTMMJ-UHFFFAOYSA-N 472.526 3.472 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 9373559 RNRAYYGPWFWIEM-UHFFFAOYSA-N 450.601 3.311 0 40 JGAB O=C(CNS(=O)(=O)c1ccc(Br)cc1Cl)OCC(=O)c1ccc(F)c(F)c1 9467905 PBAASWDWOMOJLK-UHFFFAOYSA-N 482.686 3.085 0 40 JGAB O=C(CSc1ccccc1C(=O)NCCc1ccc2c(c1)OCCO2)NCc1ccco1 9575574 DOIXZZAAGLKFLR-UHFFFAOYSA-N 452.532 3.432 0 40 JGAB Cc1cc(C)cc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1 9743879 XQEKIQINCUFVFB-HXUWFJFHSA-N 461.559 3.131 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCCCC1 9883934 SDIFFINHYUYBRI-UHFFFAOYSA-N 479.628 3.226 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1Cl)c1ccccc12 10335492 IGUYQJNHOZQOPT-QFIPXVFZSA-N 472.954 3.311 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 11858150 OXKJLKGQZOVQON-UHFFFAOYSA-N 462.471 3.190 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C)c2)cc1 12473421 QAHLMMFLBCWEJI-UUWRZZSWSA-N 483.634 3.473 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1 12492589 JXJSRSLCJITOKT-UHFFFAOYSA-N 474.564 3.421 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)c1 12543310 BQQDYXOZZGLAQD-UHFFFAOYSA-N 494.621 3.374 0 40 JGAB O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)Nc1ccccc1I 12809902 GFCMJOCDOUXKHL-UHFFFAOYSA-N 477.346 3.258 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C 12976380 RJIFUBAEOZXMJK-SKLOBRBISA-N 473.639 3.391 0 40 JGAB COCCn1nnnc1[C@@H](c1ccccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504295 AIFDWXSSAODROD-HXUWFJFHSA-N 464.467 3.389 0 40 JGAB COCCN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)[C@H]1CCS(=O)(=O)C1 14164515 RMMZRFHNVBYCPP-INIZCTEOSA-N 477.633 3.113 0 40 JGAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20007678 RKIVSEMPNDURPW-QHCPKHFHSA-N 456.539 3.083 0 40 JGAB COc1ccc(CN(C)C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 20452089 UIKXXNRDUWAYJB-UHFFFAOYSA-N 461.367 3.435 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557863 BXLASCGXSWGLRC-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB COc1ccc2c(C)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(=O)oc2c1OC 20591219 VSZWCZPMAQIIEF-UHFFFAOYSA-N 452.507 3.132 0 40 JGAB COc1ccccc1N(CC(=O)Nc1cccc(C(=O)N(C)C)c1)S(=O)(=O)c1ccc(F)cc1 21566057 YPXGZHVNYCAKOU-UHFFFAOYSA-N 485.537 3.370 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)cc1 22444574 OMOYLQPKXBGMNV-UHFFFAOYSA-N 487.622 3.261 0 40 JGAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 24050999 MGEFBPYDGVMLDT-UHFFFAOYSA-N 470.616 3.186 0 40 JGAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)c1c[nH]c(C(=O)N2CCCC2)c1 24878397 AGXINKOCJMJTOQ-UHFFFAOYSA-N 465.579 3.001 0 40 JGAB O=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(CN2C(=O)CNC2=O)c1 25802621 UOJXAPUVRNTOIW-UHFFFAOYSA-N 460.368 3.164 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2NC1=O 27019622 CBPHYABGUUYHQG-HNNXBMFYSA-N 451.504 3.483 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(F)cc3)cc2NC1=O 32772814 MLPJYSGEHMMXRS-OYHNWAKOSA-N 495.532 3.299 0 40 JGAB CCOc1ccc(-c2nc3s/c(=C/c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1 33285068 CFTQJXHRGPMMES-DEDYPNTBSA-N 451.504 3.088 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(C)n(CC(=O)OC(C)C)c4ccccc34)C2=O)o1 33460277 ASXSRDIXUXNFPD-ODLFYWEKSA-N 479.489 3.374 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)c(OCC)c3)C2=O)cc1 33905275 HQPNYAJXFHKCRC-NDENLUEZSA-N 499.545 3.023 0 40 JGAB CCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCCN12 34706333 YYPVCPVJHWPEMG-OALHLCOBSA-N 465.937 3.194 0 40 JGAB O=C(O)c1c([C@@H](C(=O)O)N2CCN(c3ncccn3)CC2)c2ccccc2n1Cc1ccccc1 40284425 CFTLRBUZNRVXNA-QFIPXVFZSA-N 471.517 3.126 0 40 JGAB O=C(Nc1cccc(Br)c1)[C@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 52518734 YNDKGQMEDXMNSR-FQEVSTJZSA-N 476.396 3.211 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)c(Cl)c3)CC1)n2Cc1ccccc1 56952608 FBDDXWXIPJGEDU-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CC(C)C[C@@H](CNC(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O)N1CCOCC1 58325798 VGJOLQQEDVCLDI-NZQKXSOJSA-N 453.583 3.013 0 40 JGAB CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@@H]1CCN([C@@H](C)c2ccccc2)C1 58331622 FNAKJDLXBACTLA-JQXZYWDBSA-N 460.578 3.064 0 40 JGAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccccc5Cl)nc34)n2)c1 67218809 JIHVYHQKIIMFMD-UHFFFAOYSA-N 474.908 3.491 0 40 JGAB C[C@@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)C(=O)c1ccccc1 101079791 ODSGXGCRTGDBAH-JCQDLEDFSA-N 469.537 3.465 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cc(C)cc(C)c1 135636035 IPNGCALPOQHNNF-ZVDOUQERSA-N 468.623 3.354 0 40 JGAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)C1 216342236 JUCZBSPNMAUUEI-RTBURBONSA-N 470.079 3.366 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)s1 222947629 LWBYYVUEUVLNPY-UHFFFAOYSA-N 470.627 3.499 0 40 JGAB CSc1ncc(-c2nnsc2C(=O)OCCNC(=O)c2cccc(C(F)(F)F)c2)cn1 223857688 KVJULOPKOWAKIF-UHFFFAOYSA-N 469.470 3.323 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224152186 JRIWJGIODFXWLF-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccs3)no2)S(C)(=O)=O)cc1 224422957 RPXQFRDZROKBEZ-UHFFFAOYSA-N 464.569 3.012 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224536885 GKZXCUZMYCARDI-QFIPXVFZSA-N 477.602 3.171 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1cccc(Cl)c1 224653512 IHTIMAFLUXBXGB-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccccc1Br 224727600 QEUCWICFQWAENC-UHFFFAOYSA-N 469.401 3.328 0 40 JGAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224760589 HTBCXSDCCBGIKV-UHFFFAOYSA-N 471.510 3.152 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2cccc(SC)c2)S(C)(=O)=O)cc1OC 224804003 NJHMOLXRHHDKCZ-UHFFFAOYSA-N 452.598 3.288 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224857624 XKAVVZDAYFVBAL-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224857916 CBXAIJGIFGROGF-SFHVURJKSA-N 477.602 3.098 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225236270 OETQUUJBIACCOC-RTBURBONSA-N 477.602 3.087 0 40 JGAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225450146 VFBYYSULETXVDH-YADHBBJMSA-N 485.635 3.387 0 40 JGAB C[C@@H]1CCCC[C@@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N[C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O 247979536 GAYZXSULDPNZOI-IBQKTUQISA-N 494.636 3.287 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260768073 WAGLUPXCPLPECA-GOSISDBHSA-N 480.030 3.356 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)c(Cl)c1 408636725 UIBMMSZKTPPWIC-UHFFFAOYSA-N 454.976 3.165 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408639328 FQMCKIZEBWLTCL-IKTUDFLQSA-N 462.477 3.320 0 40 JGAB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1 408837334 COQSOJCBGRDVAL-MTGKDYNDSA-N 482.583 3.338 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(OC)cc2)cc1 409053343 IYTOVPSVEKNECE-JLUQKLKGSA-O 458.538 3.418 0 40 JGAB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)O 409078394 CGBRIQKOYMMNMY-AUWJEWJLSA-N 469.357 3.311 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409163535 SXHKFRQGQGNITM-NRFANRHFSA-N 451.596 3.393 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c1 409309125 BVFTUXJDNNFRJK-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CC[C@@H]2N=C3c4ccccc4NC(=S)N3C2=O)CC1 585148690 HUTHKNSCILMOGF-IBGZPJMESA-N 482.009 3.445 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1cccn1 585271421 HUWTYOCOPJHKPK-RUZDIDTESA-N 487.984 3.266 0 40 JGAB O[C@@]1(COc2cccc(F)c2)COCCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C1 585280341 MRQYTDYRAXNVOJ-XMMPIXPASA-N 475.948 3.397 0 40 JGAB COc1cccc(CN2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)n1 1549166775 IMHLSMPAFRZMQB-HSZRJFAPSA-N 450.583 3.161 0 40 JGAB CCCN1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 911739 CXICHSIMUYVIPT-VWLOTQADSA-N 487.608 3.079 0 40 JGAB CCOc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 956508 VTHGYVJTVHUYGH-UHFFFAOYSA-N 456.524 3.310 0 40 JGAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2138703 JVOGWCJAKHSWQI-FQEVSTJZSA-N 496.903 3.313 0 40 JGAB biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)OCc1ccccc1 2139896 IVQRYWBHHHEZBK-VXNXHJTFSA-N 471.557 3.332 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1OC 2992460 IAVAQUIOYGOYHX-CNSVBDKNSA-N 468.962 3.460 0 40 JGAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc(Cl)s1 3289184 VNOGMPFLMKXUDE-UHFFFAOYSA-N 487.983 3.438 0 40 JGAB CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 8994885 ONXDMUMYFYIOAY-DEOSSOPVSA-N 484.597 3.330 0 40 JGAB Cn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)nc21 9668855 VJRXKHMXXZGBOA-UHFFFAOYSA-N 452.565 3.287 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cc2ccccc2o1 9727765 VGAHJAIDWGVCIG-INIZCTEOSA-N 470.547 3.482 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9745837 XFAPTNCCZIPAQP-QHCPKHFHSA-N 485.650 3.286 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CCOc2cccc(Br)c2)C1=O 9796742 ZGKSHUQFCDIJEH-OAQYLSRUSA-N 461.312 3.456 0 40 JGAB O=C(O[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 9973640 HRWYCHVFYTWCIQ-VQTJNVASSA-N 451.406 3.300 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)CC1 10886367 FJBTTZNHAYDUSB-INIZCTEOSA-N 471.529 3.237 0 40 JGAB Cc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12485794 KYFKGHFNVUKSIK-OZXSUGGESA-N 489.572 3.383 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)C[C@@H](C)O1 12517140 YTIVMTPRAFEDKV-QZTJIDSGSA-N 478.014 3.100 0 40 JGAB COc1ccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)cc1 12535370 OAGGWHHZQNTIRO-QHCPKHFHSA-N 482.606 3.431 0 40 JGAB CCc1cccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4)nnc2N2CCOCC2)c1 12549754 TWBSQYPXQMVUAI-UHFFFAOYSA-N 463.563 3.136 0 40 JGAB O=C(Nc1cc(Cl)ccc1N1CCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12596006 LDVINQJNIYMABY-UHFFFAOYSA-N 467.950 3.353 0 40 JGAB COc1ccc([C@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1OC 12661146 NCTYGLPITBDCSR-DEJKCJRPSA-N 464.555 3.142 0 40 JGAB CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2-c2cccc(NC(=O)CC)c2)c1 12711942 RFSIWRTYEHPNHI-UHFFFAOYSA-N 453.528 3.090 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccccc1Cl 12767880 HNXRAKMIKRLDJJ-UHFFFAOYSA-N 473.776 3.330 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21 12768245 ROYYECKKWHXSTC-AWEZNQCLSA-N 460.328 3.016 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)N1c2ccccc2NC(=O)C1(C)C 12792189 UEJFGNXZNMCVRY-HNNXBMFYSA-N 466.563 3.023 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCn2c(=O)oc3ccccc32)c1 12844526 HGVSKHGETIQUQC-UHFFFAOYSA-N 451.504 3.448 0 40 JGAB CCCCNC(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n12 13085815 XOTHTCBBUMGOJB-IRXDYDNUSA-N 456.616 3.482 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)ccc1C 13110114 RLLXFTGYZAMOBH-UHFFFAOYSA-N 461.565 3.225 0 40 JGAB C[C@@H](c1ccccc1)n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O 13129237 KBPRCQGQFVVXJT-INIZCTEOSA-N 494.598 3.384 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1COc2ccccc2O1 13141193 GMNDFNOPLFHHNR-JOCHJYFZSA-N 460.552 3.427 0 40 JGAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508545 XSBXPPVHLLZECV-XMMPIXPASA-N 461.522 3.178 0 40 JGAB O=C(CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1)NCc1ccc2c(c1)OCO2 13578763 CTVDYTONDIHRAF-RTBURBONSA-N 468.531 3.429 0 40 JGAB CCOC(=O)[C@@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1ccccc1)C(F)(F)F 13764926 FITVIAMYOUOOGJ-OAQYLSRUSA-N 454.445 3.088 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 14683740 VUUZVMOGTCRIKK-OAQYLSRUSA-N 480.590 3.090 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCOc3ccc(Cl)cc3)c2)C[C@@H](C)O1 15182112 CHFYNGRRTUUHPP-IYBDPMFKSA-N 453.944 3.374 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 16678227 ZUVCXLIYOUKDBW-UHFFFAOYSA-N 485.528 3.121 0 40 JGAB Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 16741890 YCFSMQWQWPFLPB-ZBFHGGJFSA-N 476.620 3.116 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992817 KWSFDPKBNJNWIZ-QGZVFWFLSA-N 454.552 3.011 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 18709141 JPRVJHQDRHUPFT-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cc2c(cc1Br)OCCO2 20009363 JYFOWHLQESXBSF-UHFFFAOYSA-N 456.252 3.315 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Cl)c1 20487899 FTTWWVBXSYGPKB-UHFFFAOYSA-N 471.988 3.138 0 40 JGAB COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 22698717 MWXCNYSHSUWIHS-UHFFFAOYSA-N 468.504 3.096 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)[C@@H]1C 22915646 YHERUNZVVFHAEK-LMMKCTJWSA-N 454.537 3.202 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1sc2ccccc2c1Cl 22925216 REKHVOOCZINCJP-UHFFFAOYSA-N 466.968 3.278 0 40 JGAB CCOC(=O)[C@@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@@]1(O)C(F)(F)F 28465762 PTPBHKHVSWNVMZ-VPWXQRGCSA-N 480.468 3.385 0 40 JGAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1 29779601 QWMYXTDLJVGRMU-OAQYLSRUSA-N 492.569 3.432 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640146 YITCTEDUOMOCIY-WMZOPIPTSA-N 496.010 3.071 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640237 OJCXYXFNVGUJRU-AZUAARDMSA-N 489.619 3.034 0 40 JGAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c1C 32640305 FLIFTSRSUQWIKT-MJGOQNOKSA-N 465.547 3.295 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640316 BVHFBMFIZPVABG-RTWAWAEBSA-N 471.604 3.220 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)c1 32957842 IUJGNHGIHWTVHE-UHFFFAOYSA-N 493.651 3.046 0 40 JGAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(CC(=O)N5CCCC5)CC4)cc3)o2)cc1 35326291 WKJPMCMTHJKVNU-UHFFFAOYSA-N 459.550 3.092 0 40 JGAB COc1cccc(-c2c3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc3nc3ncnn23)c1 40398259 RYUMBUMEDIJZIO-UHFFFAOYSA-N 457.490 3.375 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414951 MDOOWICKLTXGCY-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccn4)nc23)cc1OC 65305064 RDAJSGQSBMSCGU-UHFFFAOYSA-N 455.474 3.367 0 40 JGAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c(OC)c1 67236234 DZGQWXAQJVHDAL-UHFFFAOYSA-N 454.508 3.422 0 40 JGAB COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4scnc4C)[C@@H]3CO)cc2)cc1 72321192 GRAJKPIGTZGMSE-NFBKMPQASA-N 467.547 3.173 0 40 JGAB biogenic,in-vitro O=C(NCCc1ccccc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 97133630 AVJBHGLDMGCWDH-HJNYFJLDSA-N 470.591 3.139 0 40 JGAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102957120 UDKMLTGJNXAFQM-ZIAGYGMSSA-N 490.306 3.366 0 40 JGAB Cn1c(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)cnc2n(C)c1=O 105291816 KDQNHTNBJSAYCL-UHFFFAOYSA-N 455.449 3.239 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222371423 CKIUCHRMGSQPRO-LJQANCHMSA-N 467.591 3.078 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222426580 WKCCSELPQZVTME-QHCPKHFHSA-N 473.639 3.401 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222946257 FGZXDGWUXOTWGW-IAGOWNOFSA-N 458.580 3.369 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222962919 RYFDLXLETHMKHF-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222976981 UZHWVDREQFNNCU-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc21 223262115 HRYUUXYMPOGGQB-UHFFFAOYSA-N 464.547 3.112 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223716559 LFJYBZRZPFWGTM-MRXNPFEDSA-N 455.942 3.270 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224532175 RERAPFKJECECSU-JOCHJYFZSA-N 489.638 3.022 0 40 JGAB Cc1ccccc1OCCNC(=O)CCCN(c1cccc(Br)c1)S(C)(=O)=O 224674084 LJNYGRZXPFSPPY-UHFFFAOYSA-N 469.401 3.499 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccc2c(c1)OCO2 224758488 FLDQTZOJVPJHCZ-UHFFFAOYSA-N 482.558 3.328 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)ccc21 225051628 RKCYEEWWKGOVIL-SFHVURJKSA-N 473.620 3.213 0 40 JGAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 225324044 PIAFECMFLNUUMS-UHFFFAOYSA-N 474.598 3.232 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225469498 QDUJTPKSAWWYKW-AUSIDOKSSA-N 489.638 3.183 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(Cc1ccccc1OCC(=O)O)CCO3 257202852 ANRQXGCBAUJXJH-RQADYFSKSA-N 469.534 3.375 0 40 JGAB CC(=O)N1CCN(C(=O)C2(C)CCN(C(=O)Cc3ccccc3F)CC2)C[C@@H]1c1ccccc1 257279492 OGWWTPNHGUPMOU-XMMPIXPASA-N 465.569 3.429 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)C3CCC(F)(F)CC3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257328365 XFHKMGDAIJDQTD-UGKGYDQZSA-N 481.559 3.411 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260830735 HGDDCOQEFACMBF-KGLIPLIRSA-N 468.959 3.152 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260864290 ACEUUUBWGBTHFE-OALUTQOASA-N 477.602 3.232 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1Cl 408604152 LDBYTHFVGCDKQR-UHFFFAOYSA-N 462.959 3.231 0 40 JGAB CCOC(=O)c1sc2nc(C)cc(OC)c2c1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 408739196 ZKCOKYJDDKTFRM-GDBMZVCRSA-N 499.545 3.363 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(F)cc1 408924265 FLCGYPGFWHDOHH-UHFFFAOYSA-N 477.539 3.031 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 409059321 WLZFODKKOIOTPO-APWZRJJASA-N 473.643 3.397 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 409169084 OPFVVQSWRRHMDC-FQEVSTJZSA-N 481.578 3.460 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O 409211657 MLNOLNJIDCXZSS-RIYZIHGNSA-N 472.313 3.292 0 40 JGAB COc1ccc([C@H](CC(=O)Nc2ccc3nc(O)[nH]c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524729270 LSWYFGUUPCGFMD-HNNXBMFYSA-N 495.488 3.422 0 40 JGAB biogenic CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccccc21 643554545 LIFXCCJNRAKKNY-UHFFFAOYSA-N 491.596 3.208 0 40 JGAB CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)c4ccnc(N5CCCC5)c4)CC3)CO2)CC[C@@H]1O 1848354493 ZLASNMIBCHIOHN-BPYKYCOYSA-N 457.615 3.402 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(F)c(F)c4)CC3)O2)cc1 2055795734 OKHSAHZKQDPSMR-HSZRJFAPSA-N 482.531 3.376 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918088 QGJRLCBCDTYTQM-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2COCCO2)cc1 1335291 MWZGDIUIIYFUSC-HXUWFJFHSA-N 456.564 3.060 0 40 JGAB CCCCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2215422 OMHQITQZIDYWNL-UHFFFAOYSA-N 466.567 3.113 0 40 JGAB COc1ccc(CCN2C(=O)N[C@@](NC(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1OC 2264293 VFGJKCUTPUXLCK-HXUWFJFHSA-N 485.846 3.140 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)s2)cc1 2709072 DMFNSDLLXCSOGQ-UHFFFAOYSA-N 478.617 3.262 0 40 JGAB CCCCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 3371035 VGNHMPPOJPGTPI-AWEZNQCLSA-N 490.607 3.010 0 40 JGAB COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1NS(=O)(=O)c1ccc(F)cc1 3378660 JGGDEGCTALWKRC-UHFFFAOYSA-N 468.466 3.124 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1C 3405214 LXZFPMXKTXPHOV-UHFFFAOYSA-N 470.591 3.375 0 40 JGAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccco1 4411389 QCPJIXMTGFETAH-HXUWFJFHSA-N 497.577 3.263 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(C)ccc1C 8400823 XIUALJZLGZFZGH-UHFFFAOYSA-N 467.551 3.304 0 40 JGAB CC[C@H](CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 8727699 JXCNVEMWHVPJRT-GOSISDBHSA-N 476.570 3.080 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c(F)c1)c(=O)n2Cc1ccccc1 9120080 FJEZXSAMUDSRFT-UHFFFAOYSA-N 481.503 3.371 0 40 JGAB Cc1cc(NCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)ccc1Br 9130348 YTWAPGCJJUSJOQ-UHFFFAOYSA-N 482.400 3.137 0 40 JGAB COc1ccc(CNC(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc1OC 9168580 QBSYFOJKZUFTPE-MUUNZHRXSA-N 487.556 3.432 0 40 JGAB CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 9243270 GJAWAEANIWGSBX-UHFFFAOYSA-N 450.370 3.021 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 9388062 VIZLMBAWPBFELP-OAQYLSRUSA-N 493.560 3.201 0 40 JGAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)cc1 9490933 UBZPTLXCSIVLSY-UHFFFAOYSA-N 481.987 3.115 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N(CC)CC)c2ccccc12 9519588 XFMBGUDQLRALRC-UHFFFAOYSA-N 499.589 3.099 0 40 JGAB COc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)NC1CCCC1 9549320 BMVXBGNJKVIHSJ-UHFFFAOYSA-N 457.552 3.061 0 40 JGAB Cc1ccccc1CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 9600006 LBLUSANOUDGCCX-UHFFFAOYSA-N 490.632 3.412 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccc4c(c3)OCO4)s2)cc1 9600010 WYEDTGYWNHVUIN-YCRREMRBSA-N 498.542 3.436 0 40 JGAB Cc1cc(C)n(CCCNC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3cccs3)CC2)n1 9634747 BRNNTVQETKDKMK-UHFFFAOYSA-N 486.663 3.490 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 9846569 WTWKBRUICCLNIJ-GDLZYMKVSA-N 498.583 3.034 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9905600 RJVBFYWRINTIOX-FQEVSTJZSA-N 451.483 3.240 0 40 JGAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 10337892 QUDHSXKJXYAUFR-ZDUSSCGKSA-N 482.942 3.015 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3ccccc32)cc1OC 10338855 PUZHNCPNWCKFTN-UHFFFAOYSA-N 465.893 3.462 0 40 JGAB Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccc(F)cc3)c2cc(=O)n1N1CCOCC1 10494118 FOKRLORQEKFHFC-UHFFFAOYSA-N 491.548 3.028 0 40 JGAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 10543593 IQWAJMSPUQXCLH-LBPRGKRZSA-N 477.320 3.054 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11071118 ZYFLDPISPFNSDN-GJZGRUSLSA-N 473.371 3.472 0 40 JGAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)cc1 12080615 MZQIWBOIWRBHIE-MRXNPFEDSA-N 450.586 3.357 0 40 JGAB O=C(c1ccccc1)[C@@H](CC[C@H](CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1 12467575 CVOBZFLICCGWKJ-WMPKNSHKSA-N 464.606 3.429 0 40 JGAB CSc1nncn1-c1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c1 12525849 PMQSHLHNXGANGC-UHFFFAOYSA-N 471.486 3.082 0 40 JGAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1Br 12536235 SACUGIFRSPKUCK-UHFFFAOYSA-N 459.387 3.425 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccccc1Br 12785933 JWHQCOHECHPVQT-GOEBONIOSA-N 467.385 3.397 0 40 JGAB NC(=O)CCc1nn(CN2CCC(CCc3ccccc3)CC2)c(=S)n1C[C@@H]1CCCO1 12908548 SPBIAQAMJVOPDQ-NRFANRHFSA-N 457.644 3.313 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(F)ccc1OCC(F)(F)F 12909778 RDJKGCJNFQOYQS-UHFFFAOYSA-N 490.475 3.359 0 40 JGAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 13117789 FIRHJXADDUIHLY-LSDHHAIUSA-N 454.577 3.130 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1cccs1 13508601 LMNGVFUUCINUAG-XMMPIXPASA-N 493.589 3.429 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccccc6Cl)=NO[C@@H]45)[C@H]3C2=O)cc1 13682954 PXHFZQJWXPSKCD-CSISXUHZSA-N 450.878 3.440 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1 14021024 AATCESQKQSUBKY-UHFFFAOYSA-N 488.496 3.153 0 40 JGAB NC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)c2ccc(CN3CCOCC3)cc2)cc1 14244882 AQICEKMHOAHDLS-UHFFFAOYSA-N 471.604 3.075 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1=O 14817145 DPUYAGMWMROKJP-RBUKOAKNSA-N 485.606 3.213 0 40 JGAB COc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15380954 LQGKCSKKAYTXKB-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB O=C(Nc1ccccc1I)c1ccc(=O)n(CCOc2ccccc2)n1 15630228 UTVCRLAJBXYWMO-UHFFFAOYSA-N 461.259 3.179 0 40 JGAB COc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 16837424 IRPYRNFHLJYQMM-UHFFFAOYSA-N 480.970 3.011 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 19502023 NIGZOWKUUPUJCK-BOCITWAFSA-N 484.524 3.395 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 20018941 GLYVRZMRYIHIAX-IBGZPJMESA-N 468.575 3.472 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1-n1ccnc1 20454698 REJJATQEHJPDAD-UHFFFAOYSA-N 468.579 3.232 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)c3ccc(Cl)c(N4CCCC4=O)c3)CC2)cc1 20907794 AQFVLORTRMHVOL-UHFFFAOYSA-N 457.958 3.312 0 40 JGAB Cc1c(Cl)c(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)nc2ccccc12 22177576 ADVVYOROKKILEG-UHFFFAOYSA-N 475.954 3.038 0 40 JGAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)NC(=O)Nc1ccccc1 22188706 FAMAKBANNHBDEH-INIZCTEOSA-N 451.552 3.291 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C 22525333 PFYBWOJWOQPRAL-UHFFFAOYSA-N 468.579 3.294 0 40 JGAB CCNC(=O)COc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 23136441 MVVICYHLGRMYAT-UHFFFAOYSA-N 485.537 3.323 0 40 JGAB O=C(CSc1nnc(N2CCN(C(=O)Cc3cccs3)CC2)s1)Nc1ccccc1 23141613 YNQSUPSZTCBVQW-UHFFFAOYSA-N 459.622 3.222 0 40 JGAB COc1ccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC[C@@H]1C 24653739 SWNWPNRPMDWTOS-PKOBYXMFSA-N 474.579 3.170 0 40 JGAB Cc1nn(Cn2ccc(C(=O)Nc3cnn(Cc4ccccc4)c3)n2)c(C)c1Br 28230798 FLSYPKWCXYZVQJ-UHFFFAOYSA-N 454.332 3.462 0 40 JGAB Cc1nc2ccccc2nc1CS[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32814579 ZDVDYJOOHQMNLZ-SFHVURJKSA-N 470.620 3.093 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 32882122 HYULZYZPUHNJSD-QFIPXVFZSA-N 468.941 3.206 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)N1CCCc2ccccc21 32910511 ARWJHNPBMAEENA-KRWDZBQOSA-N 469.497 3.403 0 40 JGAB CC(C)c1ccc(N(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)S(=O)(=O)c2ccccc2)cc1 32986131 IGPIRFCMRGSESJ-DEOSSOPVSA-N 493.585 3.285 0 40 JGAB CCCCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NCC)C4)sc3c2=O)cc1 33141284 ITUZTQCZFMUISV-SFHVURJKSA-N 496.637 3.187 0 40 JGAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]42)c(OC)c1 33821747 GJVWKJFPEALTBA-JWTOYNMASA-N 460.486 3.081 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1 35292608 OPUSZFTVJNAUGV-IERDGZPVSA-N 450.004 3.386 0 40 JGAB COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38196378 PAKQVLULYHKIIE-RBUKOAKNSA-N 469.929 3.438 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 38754844 ZNCNHOCDYIMNIL-KGLIPLIRSA-N 470.975 3.398 0 40 JGAB CSCC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 40556184 IHSMSVLNEYKPJK-SFHVURJKSA-N 467.016 3.447 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(OCC)c5)no4)ncn3n2)cc1 48986270 DKDSOTZFMMTNLI-UHFFFAOYSA-N 458.478 3.454 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCc4ccccc43)c2=O)cc1 57428092 PKVHSFSEUWXKKB-UHFFFAOYSA-N 461.543 3.261 0 40 JGAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)c(OC)c1 57486462 APFWZZZAKBMIGP-UHFFFAOYSA-N 453.886 3.200 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)ccn3n2)cc1 67262517 RAUPBHUPSPDPJU-UHFFFAOYSA-N 489.551 3.440 0 40 JGAB Nc1nc(N2CCN(c3ccccc3F)CC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1 67336471 VYAAABXHYPBXLJ-UHFFFAOYSA-N 458.900 3.247 0 40 JGAB Cc1ccc(N2CCN(C(=O)c3cn(-c4ccc(-c5nc(C6CC6)no5)cn4)cn3)CC2)cc1 71768225 YNMXOIIXNJIWRO-UHFFFAOYSA-N 455.522 3.466 0 40 JGAB CSCC[C@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1 96221875 OJIMMIRWHGHMKP-RBUKOAKNSA-N 451.552 3.004 0 40 JGAB biogenic C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 100902067 CQWNJRDHSMFJFZ-RFTPTDSOSA-N 490.990 3.036 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 107264270 HXOISWBIIBBMFQ-DEOSSOPVSA-N 467.591 3.418 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223053916 ACRWQNLJLGBXGP-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)c1ccc(OC)c(OC)c1 224137173 GEFDDKZGGFXSOC-GOSISDBHSA-N 452.598 3.314 0 40 JGAB C[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224529191 KWZOGDDKGWOTTJ-KRWDZBQOSA-N 465.566 3.422 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224683377 OKBNSRZSLAYNBA-KRWDZBQOSA-N 493.576 3.207 0 40 JGAB COc1ccc(CNC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224766505 MQVUSWTZMUOKAG-UHFFFAOYSA-N 454.548 3.455 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225174327 ILBHCHVMAPQTLD-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225433480 NCZDZFYKXSLVLJ-NRFANRHFSA-N 494.057 3.482 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)S(C)(=O)=O)cc1 225451621 AWOQNFQFPPTZFE-UHFFFAOYSA-N 459.568 3.315 0 40 JGAB Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(=O)n(-c2ccccc2)n1C 225544519 FLZLEPITPGEKOJ-KRWDZBQOSA-N 488.997 3.177 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230353 PVKNRVDUDLZVDG-IDIXZGLXSA-N 494.544 3.068 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253488061 WGBDCNYTDUYXSV-WCIQWLHISA-N 469.419 3.311 0 40 JGAB COc1ccc([C@H]2CN(C)[C@@H]3CCN(CC(=O)Nc4cc(OC)ccc4NC(C)=O)C[C@H]23)cc1 257264539 LUXGZYVCODDZLO-TZBSWOFLSA-N 466.582 3.020 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408671644 ZRAWMLBRSDFTEH-IPELMVKDSA-N 450.491 3.416 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1 408677307 BMCADHMLAWBMCC-LJQANCHMSA-N 494.013 3.434 0 40 JGAB COc1c(I)cc(I)cc1/C=C1/SC(=N)NC1=O 408718316 RNTZINFMJBEVNE-FPYGCLRLSA-N 486.072 3.043 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OC)c2=O)=N1 409030639 HAGZXSOTUDUXDU-UBXANZILSA-N 468.962 3.460 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 409323462 PCNQITHXPOBDMS-UHFFFAOYSA-N 468.531 3.326 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1 409410897 AAZSWZRZWAUQEB-UHFFFAOYSA-N 479.986 3.144 0 40 JGAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@H](O)c1ccc(O)cc1 524731358 UHQQQYTYOHJDQC-GCJKJVERSA-N 489.480 3.305 0 40 JGAB biogenic COc1ccc([C@@H](CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N(C)C)cc1 604404978 KMKQKBSOVCTVJC-NHCUHLMSSA-N 496.560 3.318 0 40 JGAB biogenic CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1OCCNC(C)C)C(C)C)C(=O)O 2037879591 GFNBMJPVZCLBSX-YSSFQJQWSA-N 470.010 3.087 0 40 JGAB O=C(c1cccc(F)c1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1352136 IFUYPRGBKMHVJR-INIZCTEOSA-N 466.904 3.375 0 40 JGAB NC(=O)COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2407474 YXARNHFQSDJXAY-IIBYNOLFSA-N 468.893 3.035 0 40 JGAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12 2497107 UQVYSNPIDAZCAA-SANMLTNESA-N 462.502 3.438 0 40 JGAB CN(C)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3255975 BIKAXBMBXYLYHX-UHFFFAOYSA-N 479.558 3.300 0 40 JGAB CCNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)c(Cl)c3)C2=O)c1 8767046 PFWLXBKWCKPFAA-OAQYLSRUSA-N 463.321 3.149 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CSc3ncnc4sccc34)CC2)cc1 8848102 LCMKMADCKXQGBM-UHFFFAOYSA-N 462.622 3.015 0 40 JGAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8861154 KJKICUKCNLFEAJ-UHFFFAOYSA-N 493.585 3.419 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C1CCN(C(=O)c2ccco2)CC1 9095580 XARLEDFWUSYJOB-UHFFFAOYSA-N 459.568 3.382 0 40 JGAB CCOC(=O)c1c(NC(=O)CS[C@H]2NC(=O)CC(=O)N2CC(C)C)sc2c1CC[C@@H](C)C2 9218836 UPTNOOYQZKVSMQ-DMZKTXOQSA-N 481.640 3.009 0 40 JGAB COc1ccccc1C(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O 9224087 PSUCOEGUOJWJIK-UHFFFAOYSA-N 460.534 3.346 0 40 JGAB C[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)c1nc2ccccc2c(=O)[nH]1 9304247 LPTDTOOYWJWBKN-CYBMUJFWSA-N 452.515 3.017 0 40 JGAB O=C1OC(c2ccc(N3C(=O)C=CC3=O)cc2)(c2ccc(N3C(=O)C=CC3=O)cc2)c2ccccc21 9310597 WVKHUMAQQHLTPP-UHFFFAOYSA-N 476.444 3.008 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 9332311 LPDWBIJVQKPTEQ-HTIQSUCMSA-N 472.328 3.433 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 9403092 WRDROFWJFRLKHE-UHFFFAOYSA-N 466.581 3.229 0 40 JGAB Cc1cc(C)n(CCCNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)n1 9591952 ACTSOTIULPUSJG-IBGZPJMESA-N 452.580 3.460 0 40 JGAB O=C(CSc1nnnn1Cc1cccs1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9643785 UDNDGWWCWBXGIC-KRWDZBQOSA-N 457.581 3.400 0 40 JGAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1 9662297 WTTKBPKCHJRLQD-UHFFFAOYSA-N 467.016 3.426 0 40 JGAB COc1cccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)N(C)C)c1 9671809 MPCZTMAGXJVGNW-FQEVSTJZSA-N 466.003 3.166 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)CC2)cc1 9789181 SQEISHXVWJXOFA-UHFFFAOYSA-N 497.646 3.078 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(-c3nnc4n3CCCCC4)cc1)C2=O 9794985 OASFEMLLIAAIDZ-UPCLLVRISA-N 450.543 3.111 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc2NC1=O 9869956 UXWPJVWAPDQTDT-HNNXBMFYSA-N 463.515 3.410 0 40 JGAB CCc1ccc(NC(=O)CSC(Nc2ccc(OC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973764 JWDKTGGBMDGWPN-UHFFFAOYSA-N 482.562 3.303 0 40 JGAB CNC(=O)[C@H]1CN(C(=O)CSc2nnc(Nc3cccc(F)c3)s2)c2ccccc2O1 11016594 IUOINMGOCYLIBQ-MRXNPFEDSA-N 459.528 3.053 0 40 JGAB Cc1oc2cc(OCC(=O)NCC(=O)O)ccc2c(=O)c1Oc1ccccc1Br 11866047 BVTUPDUJOHBYOM-UHFFFAOYSA-N 462.252 3.236 0 40 JGAB CN(Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCN(c3ccccn3)CC2)no1)c1ccccc1 12482823 FUIYRYNVIGLUAN-GOTSBHOMSA-N 488.636 3.213 0 40 JGAB biogenic,in-vitro C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 12542670 GLTGIBPJHKSRQF-HNNXBMFYSA-N 483.575 3.144 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 12553941 UTYSODVKAKRWAV-UHFFFAOYSA-N 462.579 3.483 0 40 JGAB COc1ccc(CNC(=O)[C@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@H]3SC2(C)C)cc1OC 12871549 AWQIDQOKLTWNJH-NFBKMPQASA-N 472.563 3.386 0 40 JGAB biogenic CSCC[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nnc2ccccn12 12892664 MBWSDVQRALNTJM-SFHVURJKSA-N 491.614 3.267 0 40 JGAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12913304 LTYJEPTVNRTTEK-AWEZNQCLSA-N 466.485 3.009 0 40 JGAB COc1ccc(-c2nn(CN3CCC(C(N)=O)CC3)c(=S)n2CCc2ccccc2)cc1 13072052 JAAIYZWMYFTYSP-UHFFFAOYSA-N 451.596 3.487 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13163338 GPGHJFDEYOVBBO-UHFFFAOYSA-N 483.590 3.089 0 40 JGAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)s1 13163715 WGNRRHHZRFBZBY-RUZDIDTESA-N 461.543 3.257 0 40 JGAB CCCN(C(=O)CSc1ccc(F)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15483556 MZSJDJRPMBXAAW-UHFFFAOYSA-N 476.961 3.495 0 40 JGAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 15969378 CSEIMFYFORZMLJ-BOWFFMLLSA-N 489.613 3.400 0 40 JGAB biogenic CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19818516 QLVRPPORPPXGDR-NHCUHLMSSA-N 467.522 3.205 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4)cc3)CC2)c1 20489752 YQLIFQAHNAWZCL-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(I)c1 21184456 WTSZOCMIEIXWAJ-INIZCTEOSA-N 458.321 3.233 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 22131925 WHHORURVEWEHAM-NRFANRHFSA-N 472.563 3.083 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)n3cc(C)ccc3n2)[C@@H]1c1ccc(OC)cc1 22218080 FGKXIUAWXVTXFC-OFVILXPXSA-N 463.534 3.445 0 40 JGAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1cc(OC)c(Cl)cc1OC)S(C)(=O)=O 22252298 UIBOKFWNKNTNIJ-UHFFFAOYSA-N 472.947 3.413 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1cccc(C(F)(F)F)c1 23826952 RYFXFLXYKCKONT-UHFFFAOYSA-N 467.922 3.365 0 40 JGAB COC(=O)CCCNC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1 25055077 ZXOYNXBZCNFDRM-UHFFFAOYSA-N 464.902 3.058 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 25128567 XSJBQDCAVVSAFX-OAHLLOKOSA-N 456.882 3.219 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2cc3ccccc3nc2Cl)CC1 25607772 QYFLXBBVBWWOQP-UHFFFAOYSA-N 459.955 3.166 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31634145 ULADTXHWJKFSQA-RUZDIDTESA-N 476.558 3.285 0 40 JGAB C[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1 32664798 RJDKVWGWIFVFFF-CVEARBPZSA-N 456.033 3.016 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cn3ccnc3)C2)s1 32904046 LFVKTLBLEYHSCW-HXUWFJFHSA-N 458.609 3.018 0 40 JGAB COc1cccc(CNC(=O)Cn2cnc3c(-c4ccc(C)cc4)nsc3c2=O)c1OC 33300065 GPIDNWCVQLIZAQ-UHFFFAOYSA-N 450.520 3.162 0 40 JGAB Cc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 33608916 YVLTUSIREQVYHG-UHFFFAOYSA-N 464.971 3.296 0 40 JGAB CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 33662216 NSWYONZHVOZHEL-QPEQYQDCSA-N 494.254 3.229 0 40 JGAB COc1ccc(CCNC(=O)Nc2nnc(SCC(=O)Nc3nc(C)cs3)s2)cc1 35590197 SOHHXIOUACUOAN-UHFFFAOYSA-N 464.598 3.407 0 40 JGAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)C12CC3CC(CC(C3)C1)C2 39978246 ROFGJCIROYIBKV-OIBAJTQMSA-N 476.639 3.441 0 40 JGAB COc1ccc(C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 40139425 HILCUJBDBBFTMC-NRFANRHFSA-N 484.578 3.144 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40396195 CBFPARRVHONONQ-UHFFFAOYSA-N 490.907 3.055 0 40 JGAB COc1ccc(OC)c(-c2cc(C(=O)N3CCN(C(=O)[C@@H]4C[C@@H]4c4cccs4)CC3)[nH]n2)c1 49026692 CYQURUNXXONTNH-DLBZAZTESA-N 466.563 3.244 0 40 JGAB O=C1CN(Cc2ccccc2Cl)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408691 BXFOMQVKVUTUOE-ZWKOTPCHSA-N 469.788 3.117 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1cccc2c1OCCO2 65623419 OWDBMTWHLZRIEL-JLHYYAGUSA-N 456.564 3.352 0 40 JGAB COc1cc(OC)c([C@@H]2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1OC 67207050 CPXMZWXXWGJXLS-BXWFABGCSA-N 474.457 3.220 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(=O)Nc4c2ccc(Cl)c4C)N2CCC[C@H]32)cc1 101343638 YKXRKFZTQYQNBK-KYCQWFEFSA-N 479.920 3.005 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3CCN(c4ccccc4)CC3)c1=O)CC2 101409817 PGBSDBGCVFZXKL-UHFFFAOYSA-N 491.588 3.243 0 40 JGAB CC(=O)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222398220 WUZSCEDHOLDQTQ-ILJFMDRISA-N 455.510 3.459 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 222964573 PEMPEIAPEWLHRJ-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 223092304 UWYGSWBCLZNKSQ-CQSZACIVSA-N 456.511 3.406 0 40 JGAB CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1Cl 223388193 TZRIHOUTIGKEPA-UHFFFAOYSA-N 454.932 3.021 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223578899 PAKBUIYCWHZRBR-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224169422 MHSUDUCDIPLLEP-IBGZPJMESA-N 494.057 3.458 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224238079 DWUNHLKKVSQSGO-NRFANRHFSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224546006 VNOAZTOTNHZJJQ-JOCHJYFZSA-N 465.550 3.015 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224985603 NZIYHRMFKPVZPR-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225432767 CSJJLBUOYVTKNP-HSZRJFAPSA-N 473.639 3.137 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225682036 HAOBKIKAROSVGQ-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)ccc1OC 226046065 OCDIRRAHWCEVGY-UHFFFAOYSA-N 470.551 3.037 0 40 JGAB CCc1ccc2nc(O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@H]4C3)cc2c1 253616937 VTVZYZKXLPNBMT-DHLKQENFSA-N 469.593 3.407 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 257239163 HOEMUINNPWTIFM-ZRIJYVCPSA-N 477.561 3.317 0 40 JGAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCOCC3)CCOCC2)c1 257301156 RXFDZAULZJFRHH-UHFFFAOYSA-N 456.558 3.289 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O 260704930 AHPSPEUBQBXIOT-JOCHJYFZSA-N 491.629 3.486 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1OC 260888379 MOJDAVOWUZZPPJ-OAHLLOKOSA-N 470.975 3.015 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261028072 WUHZSRZMYFBOSA-UXHICEINSA-N 489.638 3.102 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 408543271 CMAIDXSHZYKBIX-UHFFFAOYSA-N 452.548 3.351 0 40 JGAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408601388 GIFOUDLDPXFGMH-GOSISDBHSA-N 480.030 3.390 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 408611319 WPTJINKGNQQFEY-UHFFFAOYSA-N 470.503 3.285 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 408624544 QQUMXHRYUBQKQZ-UHFFFAOYSA-N 497.573 3.436 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Cl)c(Cl)c1 408650779 BYGUSLXGBTUZOT-GFCCVEGCSA-N 484.723 3.322 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)N[C@H](C)c4ccccc4)cc3)C(=O)[C@@H]12 408670016 WWBJLYBZVBRJNV-XGSKYMIRSA-N 458.514 3.422 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@@H]2c2ccc(Cl)cc2)cc1 409061151 WGUGYUSUVQZBJP-VNGKGULCSA-O 464.929 3.373 0 40 JGAB COC(=O)C(=Cc1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC 409073510 ZNEAXTUXBJPRLS-UHFFFAOYSA-N 469.309 3.255 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccccc1 409337521 YOJODKHWQLILFY-UHFFFAOYSA-N 454.976 3.475 0 40 JGAB Cc1ccc(C(=O)N[C@@H](CC(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)c2ccccc2)cc1 519245998 USWFGUJYTGZNEH-VWNXMTODSA-N 461.537 3.456 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 585273577 PJQMVUIWJACWPH-NDEPHWFRSA-N 492.620 3.053 0 40 JGAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N(C)CC(=O)O)ccc21 643577344 WMFDKFYONOYDLW-UHFFFAOYSA-N 459.587 3.141 0 40 JGAB CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O 2146066 NNHPAXDGGSLXOK-FQEVSTJZSA-N 455.532 3.394 0 40 JGAB biogenic COc1ccc(Cl)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccccc2)c(O)n1 2693283 BFZUAAROSLIMKV-UHFFFAOYSA-N 465.940 3.408 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1 3316736 FMMNIRNTVDYEEU-UHFFFAOYSA-N 480.542 3.266 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(F)cc1 3395481 GHGYORPSFVJDRQ-UHFFFAOYSA-N 468.934 3.127 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3432175 JHXFEOCZMFQCKM-UHFFFAOYSA-N 488.484 3.004 0 40 JGAB O=C1[C@@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1cccc(C(F)(F)F)c1 8666235 GCUZZESXKVAPOO-FQEVSTJZSA-N 495.523 3.242 0 40 JGAB CCCOc1c(Br)cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 8718503 KGSCPCRDSFXRNW-UHFFFAOYSA-N 497.411 3.393 0 40 JGAB Cc1cc(I)cc(C)c1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCC(C)C 8816048 CAAMVPCUWMJKHJ-HUUCEWRRSA-N 460.312 3.074 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c(Br)c1 9087493 IUUJFQRVSJGNKF-FDGPYGQJSA-N 480.362 3.497 0 40 JGAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1 9120467 KETSCANFJNSMJI-CMDGGOBGSA-N 458.355 3.135 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)C2=O)c1 9171464 GSWJYRDMHNVEAZ-SANMLTNESA-N 482.500 3.055 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(N2CCOCC2)nc1 9216589 YEKWNZRPHMCZQZ-FQEVSTJZSA-N 465.381 3.296 0 40 JGAB Cc1ccc([C@@H](NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)C2CC2)cc1 9318739 UGDPWFIKILNUMP-AREMUKBSSA-N 496.633 3.103 0 40 JGAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccc2c(c1)OCCO2 9420471 VCQYCWDZEIAPQF-IBGZPJMESA-N 482.924 3.474 0 40 JGAB CC[C@]1(CCC(C)C)C(=O)NC(=O)N(C(=O)c2ccccc2I)C1=O 9427695 RZDUNQTUVGLVHG-SFHVURJKSA-N 456.280 3.342 0 40 JGAB O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 9469011 GPLGRTKBWLPTEG-MRXNPFEDSA-N 478.546 3.082 0 40 JGAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21 9518822 IRTAMEYPPRNTKK-UHFFFAOYSA-N 464.541 3.180 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)CCCC2 9578973 CXHUUDMAJQMTSZ-HNNXBMFYSA-N 450.568 3.311 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)c1C 9739702 CBLXQNUCFCQBEB-UHFFFAOYSA-N 455.374 3.422 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1 9744555 NWNMRGVSNGEEKZ-LJQANCHMSA-N 461.559 3.131 0 40 JGAB COc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c1 9763539 QHUAFZHFPLKZMY-NRFANRHFSA-N 474.542 3.371 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9783794 UYJHPRJFPSCJQW-UHFFFAOYSA-N 460.925 3.034 0 40 JGAB COc1ccccc1-c1cc(COC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)on1 11215153 GUBZSFUAJZQTRN-QGZVFWFLSA-N 472.519 3.165 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1cc(OC)c(OC)cc1OC 11614495 YRPPLOZAWNCONM-HSZRJFAPSA-N 482.533 3.324 0 40 JGAB CCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1OCC 12071547 SJXYUPNUJZEONA-UHFFFAOYSA-N 479.512 3.008 0 40 JGAB O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCN(c2ccc(F)cc2)CC1 12194944 XVZBQAYYYOASBZ-UHFFFAOYSA-N 451.951 3.372 0 40 JGAB C[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 12472765 TZAAJXZFTDERTC-GFCCVEGCSA-N 491.495 3.195 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnnn3-c3ccc(NC(C)=O)cc3)sc2c1 12711981 TUFQLOBFMNQFRV-UHFFFAOYSA-N 469.552 3.360 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 12738851 CTKNFDDLMMJMED-HXUWFJFHSA-N 494.495 3.250 0 40 JGAB Cc1ccc(/C=C/c2nnc(SCC(=O)NCC(=O)Nc3ccccc3Br)[nH]2)o1 12762803 YKKOIYMOXHUKCR-CMDGGOBGSA-N 476.356 3.486 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 12874697 FBZFBPKGIFSYST-PGRDOPGGSA-N 481.640 3.041 0 40 JGAB O=S(=O)(NCc1ccc(CN2CCOCC2)cc1)c1ccc(Br)cc1Cl 12933316 FSOCQQXFNBYGBX-UHFFFAOYSA-N 459.793 3.413 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12979324 ZKKXGSPNAKYZAV-HNNXBMFYSA-N 457.379 3.435 0 40 JGAB Cc1cc(Br)c(NC(=O)CN(C)S(=O)(=O)c2c(C)noc2C)c(Br)c1 13001815 CWBZNJKHNXANRT-UHFFFAOYSA-N 495.193 3.384 0 40 JGAB O=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1ccc2c(c1)OC(F)(F)O2 13018050 SJQGYJXUYDUXJR-UHFFFAOYSA-N 487.198 3.093 0 40 JGAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 13058112 GLFFDUIYBJYUDC-LSDHHAIUSA-N 487.557 3.422 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)N1CCCC1 14111497 RUUWFNPVNWSZQK-IBGZPJMESA-N 461.584 3.030 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)n[nH]2)cc1 14343770 AAFALZSMSBXXKP-UHFFFAOYSA-N 489.395 3.294 0 40 JGAB CCCn1c(=O)n(CC(=O)Nc2ccccc2-c2ccccc2)c(=O)c2c1nc(C)n2CCOC 14358325 BVEIUVQILRWIDM-UHFFFAOYSA-N 475.549 3.030 0 40 JGAB O=C(c1cc(O)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14604407 YDVNMQAYYQAZSV-UHFFFAOYSA-N 465.453 3.106 0 40 JGAB CCN(C(=O)CSc1nnc(CN(c2ccc(C)cc2)S(C)(=O)=O)n1C)c1ccccc1 15019650 TUIRXWALINCYDU-UHFFFAOYSA-N 473.624 3.235 0 40 JGAB COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 16043660 LQANUZRVVIOCLK-GASCZTMLSA-N 481.954 3.282 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NCCc1ccc2c(c1)OCCO2 18073328 ULTCEBHDVZQDRS-GOSISDBHSA-N 458.580 3.302 0 40 JGAB O=C(c1ccc(F)cc1)[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1ccccc1=O 19823549 IWFXATILBYIQNQ-UPXASZCJSA-N 459.521 3.269 0 40 JGAB CCS(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)c1ccc2c(c1)OCO2 20486140 BEJNJZISAVMZEL-HXUWFJFHSA-N 462.568 3.484 0 40 JGAB Cc1ccc(-c2csc3ncc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)c(=O)n23)cc1 20768208 NKJNYBDYCJPECA-UHFFFAOYSA-N 488.569 3.418 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1 21884562 HAVSSAPOLDAPAO-UHFFFAOYSA-N 475.574 3.488 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1)Nc1cccc(F)c1 22789931 KDJHVUYDWCHFAK-UHFFFAOYSA-N 489.551 3.273 0 40 JGAB CN1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 22829947 IARABFNLTPYVJD-RUZDIDTESA-N 487.069 3.482 0 40 JGAB O=C(CN1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1)Nc1ccccc1 22920346 ZMAUXCKIAPQDBA-IBGZPJMESA-N 494.901 3.247 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)NCCNS(=O)(=O)c1cccc(Cl)c1 23131679 DAZLKCNGJMEYKK-UHFFFAOYSA-N 451.907 3.161 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cccc(-n2cnnn2)c1 23156735 ZHCZPHOXOAUBKD-UHFFFAOYSA-N 454.899 3.369 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 23967614 FYUAEJDKEBLWCA-UHFFFAOYSA-N 470.573 3.408 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCc2cc(C(C)=O)c(C)o2)c(=O)[nH]c1=O 24281569 CRZAOOKKOAXQQB-UHFFFAOYSA-N 466.538 3.189 0 40 JGAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c2c1 28854596 GWEKZKIQKFZTJF-SFHVURJKSA-N 452.532 3.013 0 40 JGAB CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 33000574 SWISJXPPFWERTC-HHHXNRCGSA-N 488.544 3.103 0 40 JGAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 36403750 NWCKMDOXENDXOY-WIBUTAKZSA-N 457.527 3.462 0 40 JGAB CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO 38564715 DIGHTWUQPWHBPG-ZCNNSNEGSA-N 470.540 3.324 0 40 JGAB biogenic,in-vitro CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38855688 VVRBDXIHUBAHBO-JLTOFOAXSA-N 479.986 3.424 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 59418471 YXYQNCLQKHJZMF-PGNDWZGLSA-N 471.966 3.111 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c1 67689494 IHMPJJQABJPCOM-UHFFFAOYSA-N 476.920 3.462 0 40 JGAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)cc2)c1C 105254227 CBJSMLAGHPLUPB-XAYXJRQQSA-N 485.497 3.275 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222482976 NFGIPFMOKOOMTL-JOCHJYFZSA-N 477.602 3.232 0 40 JGAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 223104761 MRYVKDMAPKEZNG-QGZVFWFLSA-N 476.605 3.386 0 40 JGAB O=C(O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223158553 DUFUPMZXHSLXEL-PKTZIBPZSA-N 478.574 3.345 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224161151 PIDNELKMFAOSGZ-SFHVURJKSA-N 495.592 3.229 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224830273 HCECYUKBDYFWIP-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224987896 BNHAPHCLMADHHN-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 225413663 RGAODHXTILNNBQ-HSZRJFAPSA-N 458.555 3.425 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225433146 GEZGOACKNVRBNP-XMMPIXPASA-N 487.666 3.446 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225589917 NZNNYNFNTQBZOU-IBGZPJMESA-N 477.602 3.314 0 40 JGAB S=C(NC[C@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1 225909173 ILWUZKJKALQDEM-QGZVFWFLSA-N 465.608 3.403 0 40 JGAB Cc1nc([C@@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)O)ccc2=O)sc1CO 257252425 JUSYFFIROXCRHK-RDTXWAMCSA-N 463.556 3.040 0 40 JGAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(C)CCN(c3ncccn3)CC2)c1 257340471 ZGHFPOYQBADUCD-NRFANRHFSA-N 473.581 3.495 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260713702 DVURYPTZNTZBSK-GOSISDBHSA-N 480.030 3.356 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 260897639 JITWIBAMJPTJHI-IRXDYDNUSA-N 466.987 3.333 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408866530 HVXVCTJFCGJPCC-LJJBLSSYSA-N 493.585 3.145 0 40 JGAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1cc(Cl)ccc1C 409376605 BRYYRDCLFUHLBK-KRWDZBQOSA-N 455.902 3.241 0 40 JGAB COc1cc(-c2noc(CCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)n2)cc(OC)c1OC 504533383 QAWKWERICLDARQ-AEFFLSMTSA-N 458.559 3.076 0 40 JGAB biogenic Cc1ccc(OC[C@]2(O)COCCN(Cc3ccc(OCCCN4CCCCC4=O)cc3)C2)cc1 585280636 QMTQUDOIKGTNTI-MUUNZHRXSA-N 482.621 3.419 0 40 JGAB Cc1ccccc1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643559102 LWPDRYZGTINPHE-SFHVURJKSA-N 471.985 3.127 0 40 JGAB Cc1cc(C(F)F)n(CC(=O)N2CC[C@H]3NC(=O)COc4ccccc4CC=CC[C@H]3C2)n1 2037818685 LSXWSLMEZLRTNT-RBUKOAKNSA-N 458.509 3.044 0 40 JGAB O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 942836 MDFFUZCCSAGRDO-UHFFFAOYSA-N 463.313 3.057 0 40 JGAB CCCN1C(=O)/C(=c2\sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21 2172175 ILTZPVFTUNAVRV-MSUUIHNZSA-N 467.348 3.255 0 40 JGAB CCn1c(=O)c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(N)n(Cc2ccccc2)c1=O 2652050 MKRDQWQNNGEJEO-UHFFFAOYSA-N 462.594 3.273 0 40 JGAB COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1 3345788 CGSPMKXKXJWFOL-UHFFFAOYSA-N 494.569 3.262 0 40 JGAB CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3476495 NYBHQRSNFQMKOD-UHFFFAOYSA-N 480.512 3.151 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccnc2)cc1-c1nnc2c3ccccc3c(C)nn12 6110846 HZSLGTNGWIZFJT-UHFFFAOYSA-N 460.519 3.135 0 40 JGAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O 6408366 PLLWJHWUMSLRPQ-UHFFFAOYSA-N 453.564 3.478 0 40 JGAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 6501497 UAOGPBZFJULIND-QGZVFWFLSA-N 459.616 3.419 0 40 JGAB COc1cc(NC(=O)CC[C@@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)cc(OC)c1OC 8765040 BIXCAKTWYQFXEA-IBGZPJMESA-N 480.521 3.280 0 40 JGAB biogenic COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(=O)NC(N)=O)cc1OC 9119205 CVNBOHVFTFAERX-FOWTUZBSSA-N 475.501 3.481 0 40 JGAB CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C 9498301 HSWBCQVJUQOSOX-KRWDZBQOSA-N 460.581 3.179 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccccc1F 9539725 MTCAREIAADMYSQ-UHFFFAOYSA-N 483.503 3.234 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H](C)C(=O)NC1CCCC1 9631738 VEWWPUFKJZDGRF-INIZCTEOSA-N 464.518 3.486 0 40 JGAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1S(=O)(=O)N(C)C 9662462 XQJVZMFVYDALJD-UHFFFAOYSA-N 487.603 3.323 0 40 JGAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C 9789675 AALMOIACVXSIMR-UHFFFAOYSA-N 471.652 3.415 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc(Cl)c1OC(C)C 10839287 RFMLLWSOZAVURX-UHFFFAOYSA-N 498.985 3.490 0 40 JGAB O=C(/C=C/c1cnn(-c2ccccc2)c1)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 11299596 XXNQXBGVXOMTDJ-VAWYXSNFSA-N 458.518 3.306 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c2c[nH]c3ccccc23)cc1 12567482 WVLDUTKBAPKJBA-IGKIAQTJSA-N 482.584 3.337 0 40 JGAB CC(C)c1cccc(C(C)C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12879905 VQUMVJMGFJDHAE-UHFFFAOYSA-N 474.627 3.410 0 40 JGAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12884213 HAPDIFRKELDXTL-DEOSSOPVSA-N 491.592 3.072 0 40 JGAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1CCc1ccccc1 13039533 VMHYMUMQGUNLER-UHFFFAOYSA-N 467.591 3.177 0 40 JGAB CC(C)c1ccc(OCc2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2N)cc1 13115430 GLIHGHADXSRVKZ-JOCHJYFZSA-N 467.595 3.387 0 40 JGAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc3c(c2)OCO3)o1 13506670 QQCDRGYRGIIAEE-DEOSSOPVSA-N 493.516 3.473 0 40 JGAB COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13940847 ZWDNYRRIMJQZOM-UHFFFAOYSA-N 462.568 3.166 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N(C)CC(=O)Nc1cccc2ccccc12 14230485 GTDQZPXQMIAOIH-NRFANRHFSA-N 459.593 3.301 0 40 JGAB O=C(Nc1nnc(C2CCCCC2)s1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14240575 CTUFOAVLPDENIT-HNNXBMFYSA-N 459.597 3.385 0 40 JGAB CCN(CC)CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 14246431 CRUIIKFHESZWDC-BGYRXZFFSA-N 489.638 3.457 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)CC2)cc1 14315005 QGIMJKKOFSWCNS-UHFFFAOYSA-N 488.953 3.133 0 40 JGAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 15012312 MCRNZTGLAKMHFM-ZDLGFXPLSA-N 457.460 3.182 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccccc3)nc2s1 15771734 UQQFNBJLRPEDIK-UHFFFAOYSA-N 464.503 3.088 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c2ccccc2)c1C 16699188 FJQHVZYPRYLVTN-QGZVFWFLSA-N 470.522 3.092 0 40 JGAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16699894 ROZLQOODTLEBLF-XOYGFPHKSA-N 478.570 3.204 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(Cl)cc1)NCc1ccc(F)cc1 17155871 UTUXJEAIWNUCFG-UHFFFAOYSA-N 462.934 3.215 0 40 JGAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)c1C(N)=O 19053088 YRVUJFZQEWYAQQ-UHFFFAOYSA-N 462.915 3.434 0 40 JGAB O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1nc(-n2cnnc2)ccc1Br 21721286 WJOYXHBDBXKJDI-UHFFFAOYSA-N 469.343 3.232 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 22531176 RFRJCANLFHFYPQ-QGZVFWFLSA-N 481.014 3.474 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 22755148 YQHMWZXPTYQWHO-QFXXMJIKSA-N 495.601 3.245 0 40 JGAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)s1 23079646 ZLHSWGQJVVPNCA-UHFFFAOYSA-N 477.558 3.472 0 40 JGAB COCCn1c(SCC(=O)N2CCN(Cc3cc(OC)c(OC)cc3C)CC2)nc2ccccc21 23297000 BXVHUELBSRVAOU-UHFFFAOYSA-N 498.649 3.445 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C 23816450 KZLWFDKEEQNZMK-UHFFFAOYSA-N 458.868 3.490 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 24522359 KLTYCGJGDIJGCQ-KRWDZBQOSA-N 488.320 3.275 0 40 JGAB CNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1 25820607 NPCDSBXJKOISAE-HHHXNRCGSA-N 470.529 3.097 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3Cc4ccccc4O3)ccc2OC)cc1 29637212 COZRPKJBVQVLIM-NRFANRHFSA-N 454.504 3.447 0 40 JGAB CN1CCN(CCCNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1 29999861 UFRHRUQSJWZNJB-RUZDIDTESA-N 466.601 3.173 0 40 JGAB CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)N[C@@H](C)CCCC(C)C 32123771 FUCNNUVBXAFGMO-XFAGBWLFSA-N 488.629 3.276 0 40 JGAB biogenic COc1ccc(CCNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1OC 35528532 CNZBEDIFJJPPBV-UHFFFAOYSA-N 483.594 3.070 0 40 JGAB Cn1ncc2c(N3CCN(C(=O)c4cnn(-c5ccc(Cl)cc5)c4C(F)(F)F)CC3)ncnc21 40050299 BTUUALPRXFWERL-UHFFFAOYSA-N 490.877 3.184 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCCCC1 56945833 WKYOLDIRFNSFIO-QFIPXVFZSA-N 456.562 3.237 0 40 JGAB CCOC(=O)C1CCN([C@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1 95483550 SRHOTNJYWONRLQ-HNNXBMFYSA-N 488.176 3.119 0 40 JGAB Cc1nc(CN2[C@@]3(CCN(C(=O)c4cccc(N(C)C)c4)C3)c3ccccc3S2(=O)=O)cs1 96143217 LEFYUKUZLWEQFX-XMMPIXPASA-N 482.631 3.463 0 40 JGAB COc1ccc(NC(=O)[C@H](OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2ccccc2)cc1 102133917 OJWZBSCYCLNAEQ-FUPPJEDESA-N 464.518 3.484 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(=O)[nH]c1=O 102860377 WNJJDQHGBPCQHI-KDGKYOGISA-N 480.609 3.174 0 40 JGAB O=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 108718496 VCHCWXDTCFGBED-UHFFFAOYSA-N 471.546 3.079 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)N1CCOCC1 214274999 ALQGAYXIDWLQRZ-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222903638 VOXOAHCHFSJCKY-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB COc1cccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 223430994 SMIGYGRMVNYBNK-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB CCCc1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 223672352 HTEQSNSNETZUKN-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223879517 FCLHMHRWPPZNNZ-QWHCGFSZSA-N 493.434 3.429 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224111206 HPRKXTBKLJLRGO-OAQYLSRUSA-N 459.612 3.013 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224860683 PVGSUFKDOZPQHS-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225081694 MBIJFMDNGGTGON-QFIPXVFZSA-N 473.639 3.349 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225142487 MMLABSOYNPYLET-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)S(C)(=O)=O)cc1 225265655 XPDZIOOAEZZUIT-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671413 JPJVNINRELFGPT-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225705682 RQMJIUXPSDLAGO-OAQYLSRUSA-N 459.612 3.093 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230798 YZHXYLSRGNNZEV-TZKYFUQOSA-N 494.544 3.068 0 40 JGAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)c1 257216096 CTBJYZFCGXYYFB-QFIPXVFZSA-N 471.561 3.099 0 40 JGAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)C[C@]3(CO)C[C@H]21 257286970 PNVUNFVLVQVACS-YDGNWZKSSA-N 481.545 3.292 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCc1ccc(F)cc1)O2 260846306 LLLUIUCYWJAWOH-HSZRJFAPSA-N 454.523 3.449 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)OC)C2)cc1C 408555109 DOBCXMYWIXOSCP-QGZVFWFLSA-N 460.552 3.220 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC 408585605 GXGROSMTXAAUOQ-UHFFFAOYSA-N 451.520 3.304 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC 408822359 LXXNSMHPHHPGQN-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N([C@H](C)C(=O)OCC)C1=O 409010537 FMOIZZOARVVRHM-BTAWCLGRSA-N 486.340 3.379 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(O)cc2Br)C1=O 409231659 DZFJAWBBIBGFQI-LZYBPNLTSA-N 474.311 3.257 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1 409252873 FISZNUVYAPNRFQ-UHFFFAOYSA-N 483.993 3.141 0 40 JGAB O=C(CN1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1)NCCc1nccs1 643558800 RRJJVSTUFSVZME-UHFFFAOYSA-N 484.666 3.196 0 40 JGAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1)N1CCC[C@@H](O)C1 643584422 MJVYIHWFPKYPMD-HSZRJFAPSA-N 450.583 3.379 0 40 JGAB CCOC(=O)c1sc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)nc1C 956402 YJTUWYMRSIMZIZ-SFHVURJKSA-N 463.515 3.474 0 40 JGAB COc1ccc2c(C)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1OC 2120122 PBJOIAPCYFBCNK-SFHVURJKSA-N 471.531 3.164 0 40 JGAB biogenic Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2133051 QUHKWINMBGJWEO-QKKBWIMNSA-N 464.474 3.176 0 40 JGAB biogenic O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(F)cc1 2145503 SWARATDWIPJEPZ-FUHWJXTLSA-N 467.522 3.048 0 40 JGAB biogenic COc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Nc2c(F)c(F)c(F)c(F)c2F)cc1 2319280 XDQSQCKWQADGOO-SNVBAGLBSA-N 474.411 3.174 0 40 JGAB COc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3428040 BJIUDWQFBYMLSQ-NRFANRHFSA-N 480.590 3.438 0 40 JGAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1 5437888 KLOADSRNATYWHY-AZUAARDMSA-N 463.559 3.282 0 40 JGAB biogenic,in-vitro COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc1 6973862 GRZQPCBNVQRHSI-NRFANRHFSA-N 499.637 3.408 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3ccccc3N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)CC2=O)c1 8715685 VRQCBCQROLIZFZ-ZOCZBOFGSA-N 458.514 3.489 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)oc2c1 9304335 ROXIRCDIAUGIRT-UHFFFAOYSA-N 452.507 3.019 0 40 JGAB Cc1cccc(-n2c(SCC(=O)Nc3ccnn3C3CCCC3)nnc2N2CCOCC2)c1 9469402 AKUORIOQBOMYRK-UHFFFAOYSA-N 467.599 3.455 0 40 JGAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 9508389 PUHPCXMPUMAFNL-GOSISDBHSA-N 456.218 3.272 0 40 JGAB CCOc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1 9578334 ZQTDAZMLNSGEHN-UHFFFAOYSA-N 476.562 3.226 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)N1[C@@H](C)CCC[C@@H]1C 9597156 WRXPWYMUVNFWPJ-ROUUACIJSA-N 486.590 3.393 0 40 JGAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1C 9713542 JKGAWOIOSKHFAP-UHFFFAOYSA-N 481.622 3.191 0 40 JGAB CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(Br)cc3)nc1=O)CCCC2 9747327 QEXXRMJORDRPOK-UHFFFAOYSA-N 465.417 3.177 0 40 JGAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(OC)c(OC)c(OC)c1 9892457 FFJXKYNTPXBEJJ-FQEVSTJZSA-N 451.483 3.240 0 40 JGAB CC[C@@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2)[C@H]1CCS(=O)(=O)C1 9948928 DAIZQDPSJMNIQJ-SJORKVTESA-N 458.580 3.085 0 40 JGAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1)N1CCCC1 10119328 CEDJVSRTWQBMGR-UHFFFAOYSA-N 485.425 3.375 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCc3nnc4n3CCCCC4)cc2)c1C 10657497 HODGSFGUDATUFX-UHFFFAOYSA-N 453.568 3.352 0 40 JGAB Cc1ccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(Br)c1 11068793 MEWDJPQJLXRAPA-HNNXBMFYSA-N 473.371 3.392 0 40 JGAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccccc1I)n2C 12180906 LGVWLJNPNRRVFT-HTXNQAPBSA-N 452.273 3.372 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(C(F)(F)F)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341945 LBEKOLNHQSUTRY-MRXNPFEDSA-N 453.490 3.331 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(F)c(F)c1F 12604597 KNLMDDWTZDUJQP-UHFFFAOYSA-N 478.514 3.478 0 40 JGAB C[C@@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)C(=O)Nc1ccc(C(C)(C)C)cc1 12727362 AYEAEFNYMWDVLD-VLIAUNLRSA-N 454.502 3.114 0 40 JGAB C[C@H](OC(=O)C1(c2ccccc2)CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13013131 LGOIZELMVUROQZ-IBGZPJMESA-N 486.590 3.090 0 40 JGAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cn2ncn(-c3cccc(Cl)c3)c2=S)CC1 13073595 SHWNEXXXFFJYII-UHFFFAOYSA-N 467.979 3.160 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cc(C)ccc1C 13502801 UPVPWKKXXWBCBR-QFIPXVFZSA-N 483.590 3.303 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)ccc1OC 13682817 VUKCQVZITXCEMD-UHFFFAOYSA-N 467.547 3.176 0 40 JGAB COCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1 13809772 NGQYBSVDLXCYPY-FCQUAONHSA-N 459.593 3.116 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(S(=O)(=O)NCc2ccco2)c1 14093983 JJWUZTSZDBLVCT-UHFFFAOYSA-N 498.586 3.457 0 40 JGAB CCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)[nH]c2ccccc12 16044094 YNKIHYRPUGPLJM-UHFFFAOYSA-N 484.578 3.013 0 40 JGAB Cc1cccc(CSc2nnc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)s2)c1 16751851 RYNFJRZEXJNYGP-UHFFFAOYSA-N 455.974 3.238 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(C)cc4)nn23)cc1 17051956 ABMNSECTIHQIFP-UHFFFAOYSA-N 455.565 3.246 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Sc2nc3ccccc3[nH]2)c2ccccc2)cc1 20100330 XLNQLPZJNCMXRJ-FQEVSTJZSA-N 452.561 3.360 0 40 JGAB CCOC(=O)c1sc2nc(COC(=O)c3cc(NC(C)=O)cc(NC(C)=O)c3)nc(N)c2c1C 21977169 SLZVJDVFJJZURZ-UHFFFAOYSA-N 485.522 3.032 0 40 JGAB COc1ccc(-c2noc(CCC(=O)O[C@H](C)C(=O)N3CCc4ccccc4C3)n2)cc1OC 22012936 JDJDOFRMHJUFOA-MRXNPFEDSA-N 465.506 3.203 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[C@H](C)Sc4ccccc43)c2)CC1 22256638 BQVNIEVKBURDDB-KRWDZBQOSA-N 473.620 3.071 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)N4C[C@H](C)C[C@@H](C)C4)CC3)cs2)cc1 22932909 BXWJJBVLPIRYBT-NHCUHLMSSA-N 483.682 3.255 0 40 JGAB Cc1cccc(NC(=O)[C@@H](C)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 22933605 AIHVPIVIJNAYFG-QGZVFWFLSA-N 465.623 3.317 0 40 JGAB CN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cccs1 23956189 KZUFLBXGEJIJIN-UHFFFAOYSA-N 469.632 3.302 0 40 JGAB Cc1csc(CC(=O)N2CCN(Cc3nnc(-c4ccc(Br)s4)o3)CC2)n1 24602065 NIQREIKBUQZNAJ-UHFFFAOYSA-N 468.402 3.212 0 40 JGAB CN1CCN2c3ccc(C(F)(F)F)cc3C[C@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@@H]2C1 25185524 NLFBERLHILQLTK-AVRDEDQJSA-N 458.440 3.492 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)c1 29168945 QIEXOKQPVGYDDU-UHFFFAOYSA-N 457.577 3.416 0 40 JGAB Cn1c(SC[C@H](O)COCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3 29807353 RPJHCNFHISRKHD-CQSZACIVSA-N 460.577 3.272 0 40 JGAB COc1cc2ncn(CCCC(=O)Nc3nc(-c4cccnc4)cs3)c(=O)c2cc1OC 32847811 QLCIKMCVHMIKBM-UHFFFAOYSA-N 451.508 3.351 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 32983636 SOMGZEZHNNPYSH-UYAOXDASSA-N 455.605 3.389 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 33939840 LZMLSLOEAKZURG-OIQIKTACSA-N 485.669 3.471 0 40 JGAB O=C(CN1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2)Nc1cccc(Br)c1 35430827 UKCMRMWALLQYGI-UHFFFAOYSA-N 475.774 3.452 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2ccc(F)cc23)c1 36569265 YGRNLWVYLCUAOU-GJYADEQXSA-N 459.543 3.360 0 40 JGAB biogenic CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1 36594937 QKVCVHLWWBFUSQ-PKTZIBPZSA-N 474.648 3.237 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1 38556579 NQBMYHHENKGPQE-UHFFFAOYSA-N 473.576 3.015 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390739 DKMPZZDKIKKHEY-QGZVFWFLSA-N 463.925 3.359 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57530765 SZRAFWZIDNNQBY-NRFANRHFSA-N 466.586 3.197 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 57607588 GXYFBMTVGWRKIM-HSZRJFAPSA-N 488.592 3.370 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CCN(c3ccccc3)CC2)cc1 57671780 YKMICNZALZAKQP-QHCPKHFHSA-N 468.627 3.322 0 40 JGAB COc1ccc(CCNC(=O)c2cnc3scc(-c4cc(OC)ccc4OC)n3c2=O)cc1 64788040 KKADKAWOLBZJLQ-UHFFFAOYSA-N 465.531 3.421 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)OCCN1C(=O)c2ccccc2C1=O 89643166 FXOKUZCGUHBZIM-KRWDZBQOSA-N 470.547 3.011 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccccc2)CC1 89834948 JDQVIGFKIMRNEU-JLHYYAGUSA-N 465.575 3.116 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 100442886 DAOMUQBOGIBMDY-XXELJFSRSA-N 468.594 3.462 0 40 JGAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 102457174 QYACFSCXPQPMSZ-UFYCRDLUSA-N 461.628 3.463 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)cc1O 106765577 OARZKGOEOPVXNX-NVNXTCNLSA-N 455.330 3.212 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2=O)o1 108939810 CODQSUCYJLDNIR-BKUYFWCQSA-N 489.484 3.485 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223410963 ABPXGKQXWQWIAD-QFIPXVFZSA-N 489.638 3.103 0 40 JGAB Cc1cc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 223868140 KAGLYTGCEHWUOS-UHFFFAOYSA-N 475.792 3.372 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1I 223983471 CCNMJDOPRFBLNY-UHFFFAOYSA-N 461.321 3.274 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1nnc(-c3ccc(Cl)cc3)s1)CN2S(C)(=O)=O 224015525 LLRPUOABXYPDRH-MRXNPFEDSA-N 464.956 3.333 0 40 JGAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1Cl 224165730 PWFUPDAVACAIFX-SFHVURJKSA-N 459.351 3.024 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CSCc2ccc(Cl)cc2F)cc1 224267509 OCCPXCDGBQWXSC-UHFFFAOYSA-N 460.980 3.158 0 40 JGAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 224324473 CJZXXQUVUPPPCS-UHFFFAOYSA-N 478.636 3.191 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224758904 WAIWAGJUCHAKDD-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224985368 BNZJUQQLKIKWSX-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 225436868 NWEYBDRAYZQDAF-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225907319 ZQNUPXHYCLFHAM-NRFANRHFSA-N 481.670 3.259 0 40 JGAB C[C@@]1(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)CCCN(S(C)(=O)=O)C1 257241128 HWRPQZFJFKWEIH-WZONZLPQSA-N 458.584 3.037 0 40 JGAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccccc2OCc2cccc(Cl)c2)cc1 257304043 SJVVQLMYHIJXGY-UHFFFAOYSA-N 479.963 3.441 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260867719 APEFBKSUYIUEES-LJQANCHMSA-N 489.638 3.183 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409155341 QTGXLQQDDCDNKS-UHFFFAOYSA-N 483.594 3.213 0 40 JGAB O=C(c1cnccn1)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc[nH]n3)CC2)C1 643574299 ONGCUBNVEPELPA-UHFFFAOYSA-N 488.592 3.370 0 40 JGAB Cc1cc(=O)c(O)c(C2(CC(=O)NCC3(Cc4nnc5ccccn45)CCCCC3)CCOCC2)o1 1547139355 OITYYXCGDWCBQC-UHFFFAOYSA-N 494.592 3.444 0 40 JGAB biogenic COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@H]32 1772592037 XNTNCSKBTFROEZ-WXUOIJBVSA-N 472.534 3.037 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl 622886 IQPKRZZHVHQSJJ-JCAJYURWSA-N 484.961 3.079 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(SC)c3)n2C)cc1 687365 ZTTZPBVPLGKFOY-UHFFFAOYSA-N 457.581 3.206 0 40 JGAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O 2646576 WRYYOJKITLPFBY-FQEVSTJZSA-N 455.364 3.295 0 40 JGAB C[C@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccccc1 3239955 YHADPUBZFFBEJY-IBGZPJMESA-N 478.570 3.468 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1 3252068 IZXQRYJPLSHAIW-UHFFFAOYSA-N 458.564 3.198 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1 3276505 NMELQZWWKSGNJV-UHFFFAOYSA-N 479.404 3.179 0 40 JGAB COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3325681 MISXHDANJXHVDJ-UHFFFAOYSA-N 453.520 3.450 0 40 JGAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 4177295 FRCNKMKLDNYMFK-HSZRJFAPSA-N 484.641 3.083 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1 4399648 ZUZWKPSYEQRTKN-NRFANRHFSA-N 496.029 3.468 0 40 JGAB C[C@@H](NC(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O 5706703 ASEMZEQMZGVCPX-WIYYLYMNSA-N 485.537 3.049 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCC(C)CC2)cc1 6148947 LKJVEDUODDEDMG-DEOSSOPVSA-N 488.548 3.122 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc2c1 6193430 WIMRTASIZIPQIW-HYBUGGRVSA-N 456.550 3.463 0 40 JGAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3O)nn2CC(=O)N2CCCC2)cc1 6973789 XZDUZWXLMOVFJO-UHFFFAOYSA-N 467.551 3.013 0 40 JGAB CCCCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2sc(C)c(C)c2c1=O 8646208 FVSPYEDLIRWCAS-UHFFFAOYSA-N 491.639 3.253 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 8710582 PUGUQOTVTOZYMW-UHFFFAOYSA-N 451.552 3.395 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)[C@H]1CC(=O)N(C2CCCCC2)C1 8816087 ZROUWRCUUPGHSV-FQEVSTJZSA-N 469.607 3.327 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 8862027 CVTKVZRARKUEGC-UHFFFAOYSA-N 476.518 3.360 0 40 JGAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc1 9041944 HHJUYRADSUKPBR-OAQYLSRUSA-N 496.589 3.470 0 40 JGAB O=C(Nc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1 9208760 QRFQMJZQDBXLGL-SFHVURJKSA-N 478.546 3.082 0 40 JGAB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)nc2ccccc2c1=O 9439170 JFSPNPLJQGTFER-UHFFFAOYSA-N 486.619 3.229 0 40 JGAB O=C(COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)NC12CC3CC(CC(C3)C1)C2 9492799 KEVOMHUMRGBAMD-ODWREHHKSA-N 472.582 3.345 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1 9519709 DDCYQNAJZMUVSB-UHFFFAOYSA-N 496.589 3.025 0 40 JGAB CC(=O)Nc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 9562106 BSSIYXHCAOCXEG-UHFFFAOYSA-N 483.615 3.423 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CC1 9580256 ONDUFYSBJQXIMR-UHFFFAOYSA-N 466.469 3.414 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C 9643387 FARNEHGDZLSXPD-KRWDZBQOSA-N 490.578 3.329 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N1CCN(c2ccccn2)CC1 9796894 YEWCCOYQXQGQFB-UHFFFAOYSA-N 460.563 3.422 0 40 JGAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9870827 AFHVQPKOKFOTIR-UHFFFAOYSA-N 451.548 3.335 0 40 JGAB CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc21 9946951 OOAVXIRGKIBISU-AWEZNQCLSA-N 491.470 3.491 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1c(C)cccc12 10335553 GAZWXSAVUXLPGY-XMMPIXPASA-N 466.563 3.274 0 40 JGAB COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 12140790 OEQINWDEJMPKSG-UHFFFAOYSA-N 488.635 3.298 0 40 JGAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1 12537972 XZKUTVYQCLOHTE-FCHUYYIVSA-N 451.567 3.430 0 40 JGAB C[C@H]1CCc2c(sc3nc(SCC(=O)NC[C@H]4COc5ccccc5O4)nc(N)c23)C1 12557610 UJXROVVYHZYYNC-STQMWFEESA-N 456.593 3.447 0 40 JGAB Cc1oc2cc(O[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccccc1 12599310 BPLHKQYVCSLOGX-SJLPKXTDSA-N 455.532 3.181 0 40 JGAB C[C@H](N[C@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12627432 KNQMSNWQSVJONT-MOPGFXCFSA-N 467.595 3.335 0 40 JGAB Cc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)CC1 12814853 HAZIBWQTZYJLOB-UHFFFAOYSA-N 493.585 3.165 0 40 JGAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](CO)Cc4ccccc4)c(C)c13)CCC(C)(C)O2 12898602 GZANGIGMQKUZJR-GOSISDBHSA-N 465.546 3.476 0 40 JGAB biogenic CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1 12985924 ACUNTPXGBFAAID-IBGZPJMESA-N 496.944 3.108 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)c(=O)[nH]c1=O 13109553 VCYSDHXKZCWPRQ-YLJYHZDGSA-N 495.605 3.046 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)C1=O 13114788 QJZRRMWTKJEDLH-QHCPKHFHSA-N 454.914 3.055 0 40 JGAB CSc1nc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2s1 13133956 KSJIOEPDBXGRDD-UHFFFAOYSA-N 464.594 3.236 0 40 JGAB CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 13138752 PMZXEKXKJYVPMH-UHFFFAOYSA-N 450.495 3.037 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13151119 KLQAUYADWJRUER-OAQYLSRUSA-N 490.626 3.392 0 40 JGAB CC(=O)Nc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506720 BDDUAFOXKDIFMX-DEOSSOPVSA-N 492.532 3.394 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1CN1CCOCC1 14128914 GZKAJEPCELWPAS-UHFFFAOYSA-N 493.629 3.236 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COC(c3ccccc3)c3ccccc3)CC2)cc1 15266413 NRYNUIZCHDDLJG-DEOSSOPVSA-N 496.629 3.169 0 40 JGAB O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1n[nH]c(=O)c2ccccc12 16680188 NVHCUSWHXCWBSA-UHFFFAOYSA-N 477.498 3.146 0 40 JGAB CCOc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1S(=O)(=O)N(C)C 18089405 SPRJOIQKEJKKII-UHFFFAOYSA-N 473.595 3.135 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccc(Cl)s2)CC1 18111125 DSTLWNJLHFWMSZ-UHFFFAOYSA-N 454.017 3.144 0 40 JGAB Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1C 19941162 OCOLSOYEVWQCKI-STQSFFJQSA-N 489.613 3.466 0 40 JGAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)c(OC)c1 20008000 OWTBPAWLMUJIGU-OAQYLSRUSA-N 458.511 3.371 0 40 JGAB Cc1ccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C3CCCC3)CC2)cc1 20142106 MNEOFSKUWNDRIU-VWLOTQADSA-N 494.665 3.371 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(Cl)cc1Cl 21238427 PSKIRUDLUJECKW-FIKIJFGZSA-N 464.305 3.367 0 40 JGAB Cc1nc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)cs1 22190188 MSQNXFPXYNMNED-UHFFFAOYSA-N 470.620 3.235 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 22529679 APSMEHDQRDPHKI-UHFFFAOYSA-N 481.412 3.316 0 40 JGAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1OC 32984906 SWHPQIXDTXPYGW-UHFFFAOYSA-N 478.526 3.271 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC 33786581 HDBBVASGVSVHTL-UHFFFAOYSA-N 469.567 3.019 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 36359049 NFCHQJTXJQVYBI-QFIPXVFZSA-N 459.905 3.462 0 40 JGAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccc(Cl)cc1Cl 36589970 QBINDSNQGRVMOG-OAHLLOKOSA-N 450.278 3.053 0 40 JGAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(C(=O)Nc2nccs2)CC1 40146962 MOBKTTREXTXXMS-GOSISDBHSA-N 461.563 3.127 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)C2)C1 40149859 UVYJNFNPDUGYKH-LEWJYISDSA-N 491.654 3.092 0 40 JGAB O=C(COc1ccc2ccccc2c1)Nn1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O 40388259 MZEYJZGEYKKDPR-UHFFFAOYSA-N 462.469 3.409 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 57063865 CMHZVLYHRUVAHF-INIZCTEOSA-N 466.538 3.121 0 40 JGAB C[C@@H](C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 62573915 BJZMTHAITSXWLM-PGRDOPGGSA-N 485.028 3.475 0 40 JGAB Cc1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)c(Br)c1 67225664 IITFQPIDODOMPR-UHFFFAOYSA-N 487.383 3.356 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)cc5)nn4ccn3c2=O)cc1Cl 85643077 YDGFBPWVAQDFQW-UHFFFAOYSA-N 462.897 3.420 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccc(F)cc5F)CC4)c3CO2)cc1 97943721 RFODQHPADMTEGY-QHCPKHFHSA-N 495.530 3.305 0 40 JGAB CC1CCC(N[C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](NC5CCC(C)CC5)C4=O)cc3)C2=O)CC1 100581004 PBXWJRODZFTYGF-VSIXFNFZSA-N 494.636 3.287 0 40 JGAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n(C)c1C 100837646 SVTNIZQNKKKWKV-IZHYLOQSSA-N 499.614 3.060 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(NC(C)=O)ccc21 100876893 IDWYJGDLHKWPTJ-QOCHGBHMSA-N 462.325 3.338 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@H]23)cc1 100922587 OGVSZQRYIBZMBO-IQPTWIOHSA-N 498.626 3.327 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Cl)cc4)no3)C2=O)cc1 101272664 MDOKGVAPPZOJFY-MSOLQXFVSA-N 452.858 3.282 0 40 JGAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1Cl 224391261 RPILVXPLBQAMIX-UHFFFAOYSA-N 466.987 3.397 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224678762 OTBPZPBYKAMYMR-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 225014476 IWCZYOPRUIUDLN-JOCHJYFZSA-N 488.606 3.391 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)ccc21 225023464 VAVYQGSEJGPCJO-UHFFFAOYSA-N 453.545 3.434 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671592 BAEXJCRJHUVQKK-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1Cl 225691538 KKPPHRWLTWMGJK-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 226044700 PNBVXVAQIVXRFJ-UHFFFAOYSA-N 476.986 3.136 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 226541636 KMLXKERPZPPYNK-FWRLEMQZSA-N 463.917 3.484 0 40 JGAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2C=CC=NN21 229825701 GJAWLCAGMHNJPS-OKYOBFRVSA-N 450.292 3.046 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(CCCc3ccccc3)CCO2)CC1 257260056 LBDUYJWMNNSMPP-HHHXNRCGSA-N 469.601 3.072 0 40 JGAB O=C1CO[C@@]2(CCCN(Cc3ccnc(N4CCCCC4)n3)CC2)CN1CCc1ccccc1 257279391 OGIRQDSBGRDQAP-HHHXNRCGSA-N 463.626 3.293 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccccc1C)O2 260841709 BVHKIMZUYUYFOG-XMMPIXPASA-N 466.559 3.455 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408623118 OYHMVNROSWZWGQ-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408660612 UUEPJOCYFOMYKD-IBGZPJMESA-N 452.507 3.349 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 408662535 JLHBSVNUGZTURY-UHFFFAOYSA-N 484.505 3.331 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1 408664306 ZIFAONMTLUOTBZ-QHCPKHFHSA-N 499.567 3.497 0 40 JGAB Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1cccc(Br)c1 585265512 NNBRVZXGWRPJQC-UHFFFAOYSA-N 487.379 3.229 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3scnc3C)CCO2)C1=O 643556205 HUSFANHBTHTSHF-XMMPIXPASA-N 457.596 3.317 0 40 JGAB Cn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5ccc(Cl)cc5Cl)nc4c3)c2n(C)c1=O 679458 ZSUYCBNTNFQFEZ-UHFFFAOYSA-N 499.314 3.187 0 40 JGAB Cn1c(=O)c2c(nc(SCC(=O)c3ccc(F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 798843 REUSRGWQOMOGOJ-UHFFFAOYSA-N 472.929 3.250 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 913989 SZZLQCGDZDTIFJ-OAQYLSRUSA-N 454.548 3.409 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2091723 CENIOPFTWILILI-DPLHUUCSSA-N 486.572 3.236 0 40 JGAB biogenic C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1 3431455 BKIMDFHBRKVDTE-QGZVFWFLSA-N 482.533 3.439 0 40 JGAB O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12)c1ccc2ccccc2c1 5433867 VPNYJVWOZLUHAX-JFJDKTSWSA-N 494.598 3.284 0 40 JGAB biogenic,in-vitro COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 6088726 QJXDPZANTUCJAK-UHFFFAOYSA-N 478.577 3.088 0 40 JGAB O=C(COc1ccc(Br)cc1CNCCCN1CCOCC1)Nc1ccccc1 8437944 NRYDPLQKSWAGCA-UHFFFAOYSA-N 462.388 3.279 0 40 JGAB CCOc1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1 9035993 FRJXUQOPZLQHOX-AWEZNQCLSA-N 453.358 3.179 0 40 JGAB CC(C)(C)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1=O 9095560 KQFKFWCERXPCHM-GOSISDBHSA-N 455.580 3.414 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C 9315766 YAYIJTXXMQNQLC-UHFFFAOYSA-N 484.574 3.270 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)cc2)cc1 9318435 BRYBLVNBGHLWQN-UHFFFAOYSA-N 499.614 3.487 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9619635 FGSOIPUNHVQRQN-NRFANRHFSA-N 459.587 3.139 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9631748 UYIQRUDVZKPYHP-UHFFFAOYSA-N 476.551 3.307 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc2c(c1)OCCCO2 9672583 CSUHGLQTWTYLHN-UHFFFAOYSA-N 475.567 3.082 0 40 JGAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9872705 DAQPNXNMPYGIHZ-CQSZACIVSA-N 461.613 3.394 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(C)cc1)c1ccc(Br)cc12 9925786 GCJIMLHJJLCMIS-OAQYLSRUSA-N 487.379 3.460 0 40 JGAB O=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCCC2)N1CCN(c2ccccc2)CC1 10186749 SQVVSXFRSPHEIH-UHFFFAOYSA-N 464.591 3.204 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NN(c4ccc(C)c(Cl)c4)C(=O)CC3)CC2)s1 10849710 LICKNSKUOGXNML-UHFFFAOYSA-N 495.026 3.034 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11470372 AUGUZDCOBQMQQG-HDMKZQKVSA-N 456.992 3.365 0 40 JGAB Cc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1Br 11858141 ZHUWSUCQHXAMHK-UHFFFAOYSA-N 487.397 3.242 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCCc1ccccc1 12140778 NABKRPLUZMYIPC-UHFFFAOYSA-N 457.461 3.397 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 12771599 VSTVIROUZASZGU-UKRRQHHQSA-N 473.913 3.230 0 40 JGAB Cc1cc(N2CCN(CC(=O)Nc3cccc(I)c3)CC2)nc(C(C)C)n1 12781799 WRLJWCHOFPAYGL-UHFFFAOYSA-N 479.366 3.274 0 40 JGAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cccnc1SCC(F)(F)F 12794831 PDFGNTHFCMTKGT-UHFFFAOYSA-N 479.477 3.148 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)NC(C)C)n2-c2ccccc2)cc1 13098785 GVVGYOWXYMBPCL-UHFFFAOYSA-N 455.540 3.181 0 40 JGAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 13163375 FKYXBNKIGLUIGG-UHFFFAOYSA-N 450.470 3.068 0 40 JGAB CCN(CC)C(=O)[C@@H](c1ccccc1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 13164970 JFUKQZKCCRIZOZ-BWKNWUBXSA-N 451.523 3.225 0 40 JGAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13507187 FJTGUCUZDNJFBD-XMMPIXPASA-N 485.581 3.455 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13508412 QETBNQYKCRSOHE-RUZDIDTESA-N 475.549 3.487 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ncoc1-c1ccccc1F 13565423 PUOIJWMFLMYPSI-UHFFFAOYSA-N 452.486 3.406 0 40 JGAB Cn1c(N2CCN(C(=O)COc3ccccc3Cl)CC2)nc2sc3c(c2c1=O)CCCC3 13691437 YPXICFGRXMXSGA-UHFFFAOYSA-N 472.998 3.255 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCCC2)cc1 14095397 IWIUHESYUVYLBN-TZIWHRDSSA-N 477.652 3.111 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 14235071 AJLAJDWLZWSCQD-CZUORRHYSA-N 478.394 3.262 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCO2 14400505 BPQUWSLDSQCEAU-UHFFFAOYSA-N 495.557 3.140 0 40 JGAB CCCCN(C(=O)CSc1nc2cc(C)ccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15155807 JOTYRZVAGSDRCM-UHFFFAOYSA-N 492.605 3.277 0 40 JGAB CCn1cc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838996 RFTMJWWMLUWVMD-UHFFFAOYSA-N 489.963 3.410 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 18247486 SWEVOWIEDQHTQV-UHFFFAOYSA-N 458.971 3.101 0 40 JGAB CN1C(=O)COc2ccc(-c3csc(NC(=O)CCCN4C(=O)c5ccccc5C4=O)n3)cc21 19796431 ZZJRQEVKRPGZSR-UHFFFAOYSA-N 476.514 3.180 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 19804863 XRDYVEWWUSKJKV-UHFFFAOYSA-N 464.610 3.059 0 40 JGAB COc1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@@H]2CCS(=O)(=O)C2)cc1OC 20744950 YEMZJZLIPIMTQA-LJQANCHMSA-N 489.615 3.352 0 40 JGAB C[C@H](OC(=O)c1ccc(N2CCOCC2)nc1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 21591025 XAFNMVFSPHZBKP-NSHDSACASA-N 458.824 3.169 0 40 JGAB Cc1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 22655038 ZOZBJOVKQQXEFR-UHFFFAOYSA-N 460.596 3.122 0 40 JGAB COc1ccc(C)cc1CN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 23990011 XFMQIZCPRRMIEO-HSZRJFAPSA-N 461.562 3.282 0 40 JGAB O=C(c1sc(-c2ccccc2)nc1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 24602276 ISPKYFHNFGWWIV-FQEVSTJZSA-N 467.616 3.422 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN(c3ncccn3)C2)c1 24745833 YVXXGGRAIANQCU-KRWDZBQOSA-N 467.551 3.141 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)OCc1ccc(C(F)(F)F)cc1 32829955 SSBJHEZDACAUNV-CYBMUJFWSA-N 459.442 3.277 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1 32972096 KJOJWBSMDCIPAN-UHFFFAOYSA-N 479.668 3.143 0 40 JGAB C[C@H](C(=O)N[C@H]1CCCc2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 34856301 BEGLBLGOPZLKNI-MNPXGEMYSA-N 453.608 3.187 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCc3nnc4n(CC(C)C)c(=O)c5sccc5n34)CC2)c1 35528290 IPKLHTJKZWMIOD-UHFFFAOYSA-N 478.622 3.352 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CC[C@H](C)C2 37079140 WPLWRWMYCYGUCI-HNNXBMFYSA-N 459.568 3.039 0 40 JGAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1cccc(C(=O)NC2CC2)c1 40020212 YMPDAVKFGDJJMG-UHFFFAOYSA-N 482.496 3.073 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1NS(C)(=O)=O 40105280 FFVUTGOCUIEUJL-MRXNPFEDSA-N 473.576 3.350 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)C2)C1 40149862 UVYJNFNPDUGYKH-RTWAWAEBSA-N 491.654 3.092 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 44873880 OQQPTHJOEJWAAZ-LJQANCHMSA-N 459.612 3.152 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1Cl 44946087 ZUTXGRNBUDDKFH-OAHLLOKOSA-N 476.986 3.314 0 40 JGAB COc1cc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)c2N)cc(OC)c1 49004460 KJGGNPJQAXNCFG-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB CCCC[C@@H](NC(=O)c1cccc(S(=O)(=O)NC)c1)C(=O)Nc1cccc(N2CCCC2)c1 58180354 YUQMTWQQKFNLTJ-JOCHJYFZSA-N 472.611 3.122 0 40 JGAB COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59459685 JTPUOPWYSYWYCC-UHFFFAOYSA-N 462.568 3.357 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985291 GILKYBLIPPRAGS-OAQYLSRUSA-N 452.488 3.068 0 40 JGAB C[C@H]1Cc2cc(CNC(=O)CSc3nnc(-c4ccc5c(c4)OCCCO5)n3C)ccc2O1 64986870 MFQMMTMKEQZNIW-HNNXBMFYSA-N 466.563 3.375 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1C(F)(F)F 69597861 LOOAFDJQKZADDH-UHFFFAOYSA-N 480.487 3.398 0 40 JGAB O=C(NCCc1ccc(I)s1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 72086754 UDDKWIMOAYUFNX-UHFFFAOYSA-N 485.322 3.329 0 40 JGAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 101175444 OVPDZABTUZMGJQ-OGPUOEQFSA-N 484.599 3.019 0 40 JGAB O=C1[C@@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@H]2C(=O)N1c1ccc(F)cc1 101270683 OEKJAXFIDGCFOS-HZPDHXFCSA-N 471.246 3.132 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222686185 STZAJNHWLBCDAO-IBGZPJMESA-N 459.612 3.093 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222691223 RGFBJULUVDHJIP-MRXNPFEDSA-N 460.552 3.132 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 222698817 OQCOYSMNQNHTFF-CJAUYULYSA-N 494.569 3.433 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223497596 CBNKCRGPTKTIQO-DEOSSOPVSA-N 487.666 3.446 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 223716199 FPQYEVMCHXESKU-UHFFFAOYSA-N 483.377 3.464 0 40 JGAB Cc1cc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)ccc1Br 223925239 SOGKQCXXPNSPKJ-UHFFFAOYSA-N 495.439 3.388 0 40 JGAB CC1(C)C[C@H](NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 224155425 XKHFGIXXUPXUQZ-IBGZPJMESA-N 474.579 3.423 0 40 JGAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224231954 IPHGXIFKLJWUBD-QHCPKHFHSA-N 470.522 3.118 0 40 JGAB CC(C)(C)c1ccccc1OCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224340616 VSKUQFCJHOUVEV-UHFFFAOYSA-N 460.596 3.343 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1(c2ccccc2)CCOCC1 224421750 ZJXYYISEVYESLD-UHFFFAOYSA-N 472.607 3.105 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224679763 KUFMKJRSUMFSSJ-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3OC)cc2)S(C)(=O)=O)cc1 224696856 UILBMNCSPVCJFE-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224750293 GFLWKHNGRCLJMS-HSZRJFAPSA-N 491.629 3.480 0 40 JGAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225617054 BUMZVEYDFYWGAU-APWZRJJASA-N 464.584 3.443 0 40 JGAB CCc1ccc([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 225814507 WAOQPLUPQYHUTJ-SFHVURJKSA-N 460.596 3.089 0 40 JGAB COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]12)C(=O)OC4 253374244 LQLBJBHPDHBGLH-WKOBYHNDSA-N 476.566 3.095 0 40 JGAB endogenous,in-man CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)C[C@@H]3c3ccc(OC(C)C)cc3)ccc21 257220581 DLHIKYKKMIKCRV-HSZRJFAPSA-N 480.565 3.246 0 40 JGAB Cc1nc2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cc2[nH]1 257262728 LMPBPBMQILDHCO-JOCHJYFZSA-N 469.593 3.277 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC[C@H]2COc3ccccc3O2)cc1 260905682 RRWOOIYLXPKSHZ-SFHVURJKSA-N 452.532 3.390 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3I)C2=O)c1 408552326 RQJBFJMAECNOPI-YBEGLDIGSA-N 461.259 3.131 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1OC 408556924 KXMMCTFPNZOCKE-UHFFFAOYSA-N 496.585 3.193 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2C)cc2cc(Br)ccc21 408579487 NXDAEQCRIZKWEQ-UHFFFAOYSA-N 487.354 3.106 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@H]2C1 408646038 VJURQQXYHNMCTQ-VJBMBRPKSA-N 458.514 3.486 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)c(OC)c1 408655493 DCGQBLIRSYOHJX-YSGRDPCXSA-N 480.517 3.425 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C 408662831 NRNVOKXPNJRELK-RCQCCBJZSA-N 472.541 3.204 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 408667602 UMXGKHRJLSOOFP-NHCUHLMSSA-N 476.485 3.114 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2 408705445 FYHMFELAKNDRFP-UHFFFAOYSA-N 473.320 3.154 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409391466 ZQIOOPDJYLZNDM-UHFFFAOYSA-N 470.422 3.348 0 40 JGAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)C2)c1 515553207 XFNHYQCSBCUWNX-RTWAWAEBSA-N 490.604 3.378 0 40 JGAB CC(C)CSc1nc2ccccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889139224 ZRQODAWLAUEWLG-SFHVURJKSA-N 450.564 3.263 0 40 JGAB CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)C1=O 1362388 CRSYUMTXZGCQJB-PZJWPPBQSA-N 466.534 3.436 0 40 JGAB Cc1cc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)ccc1Br 2147851 FKWVBLKJTDBXFC-CVEARBPZSA-N 473.371 3.077 0 40 JGAB biogenic CC[C@H](C)NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 2179178 LFVLTDWLSNFELE-AWEZNQCLSA-N 472.348 3.401 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)c(C)c3)C2=O)cc1OC 2646941 SORDUTJVNLVOKS-OAQYLSRUSA-N 476.327 3.180 0 40 JGAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 2701630 YHJYSTXLMNPSIG-IBGZPJMESA-N 489.557 3.003 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(I)cc2)c1C 3271450 RMFRHXCGJRDQKK-UHFFFAOYSA-N 455.248 3.453 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)o1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 3386497 FNAAKPROSMPWED-OAHLLOKOSA-N 453.561 3.316 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4400814 RLERATGWJCWWDY-BWKNWUBXSA-N 491.523 3.229 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cccc(C(C)=O)c4)n3n2)cc1 8601364 PJOVFPAILADCAT-UHFFFAOYSA-N 456.549 3.190 0 40 JGAB CCNC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 8734578 BCSKLNUAHVGPMG-IBGZPJMESA-N 465.575 3.337 0 40 JGAB COc1ccc(OCc2noc(CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)n2)cc1 8748000 WDBQWPWMHKFQIK-OAQYLSRUSA-N 487.310 3.387 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)C1=O 8861024 RNLAUCLIDNVCFX-RUZDIDTESA-N 492.557 3.076 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9128208 QHHMFDAKHLRSOL-UHFFFAOYSA-N 494.569 3.310 0 40 JGAB Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCC(N)=O)cc1 9226975 QXQOIFKGDJMAHQ-SANMLTNESA-N 452.514 3.290 0 40 JGAB O=C(Cn1cc(/C=C2/NC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)N1CCOCC1 9259549 CCEGNFPDQPZYTD-FYJGNVAPSA-N 478.936 3.246 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 9266057 DCLPDFLMKJZQCX-TWFFJXMTSA-N 472.328 3.433 0 40 JGAB CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OCCC)cc4)nn3c2=O)cc1 9347660 GZMYOWNDAIWHFU-JWGURIENSA-N 463.559 3.227 0 40 JGAB O=C(COc1ccc(Br)cc1CO)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9442536 BMPHNKJMKRWBDS-UHFFFAOYSA-N 483.384 3.134 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2SCc2c(C)noc2C)NC(=O)N[C@@H]1C 9465682 TZJYZBALJFIYAM-CYBMUJFWSA-N 459.524 3.259 0 40 JGAB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9491329 QNMABRIGXFJSFI-MRXNPFEDSA-N 474.583 3.267 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9509723 TWPVISLXQDRTLD-UHFFFAOYSA-N 462.531 3.197 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC(Cc2ccccc2)CC1 9579987 WXLIZYLUXQYMCL-UHFFFAOYSA-N 484.618 3.340 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1OC 9665183 NFBIUPFWUUYFCE-IAGOWNOFSA-N 490.578 3.166 0 40 JGAB CCOc1ccc(S(=O)(=O)NCc2ccccc2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 9731374 XKCFNZCJSTZCNY-UHFFFAOYSA-N 495.605 3.498 0 40 JGAB Cc1ccc(NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1S(=O)(=O)N1CCCCC1 9781834 CNVQWXJXWPFSBH-UHFFFAOYSA-N 489.001 3.454 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)s1 9791361 ZFCQQKIXFSCUOS-OAQYLSRUSA-N 479.624 3.241 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nnc2N2CCCC2)cc1 9847264 VHGLEDGHARCDCF-IBGZPJMESA-N 465.579 3.224 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 12352611 ZCZCODMLBSCXQS-KRWDZBQOSA-N 470.330 3.136 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cccc(Cl)c1Cl 12887583 HULPYXPIEYEIIG-UHFFFAOYSA-N 468.406 3.427 0 40 JGAB Cc1cc(Br)c(NC(=O)CN2CCN(C(=O)C3CC3)CC2)c(Br)c1 12945797 JHUDKNFVWCEOPK-UHFFFAOYSA-N 459.182 3.013 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccccc1 12981847 TYUHTKKFSIHEIB-MRXNPFEDSA-N 457.577 3.498 0 40 JGAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(C)cc1C 13502810 DBRWLWSBEKRVBO-JOCHJYFZSA-N 483.590 3.303 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)CC1 13646792 QUEYKZHDZQFNDB-UHFFFAOYSA-N 458.580 3.417 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)cc2)cc1OC 13649699 HIHPBTWHZUSFRB-UHFFFAOYSA-N 489.638 3.200 0 40 JGAB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1 13958160 YUWZFCHSBDVHMO-ZKMPZPQNSA-N 496.502 3.497 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CCCC1 14361330 IKDVJJQYEPNERL-UHFFFAOYSA-N 450.944 3.034 0 40 JGAB CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)s1 14585437 FWVAIFPBZVKUNQ-UHFFFAOYSA-N 467.532 3.145 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(F)c1 15019825 YGKVZRSPXGHZOK-UHFFFAOYSA-N 481.550 3.273 0 40 JGAB COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 15351970 HSBIKSGIMACXGG-UHFFFAOYSA-N 476.533 3.465 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(N)nc(Nc2ccc(C)cc2)n1 15449502 FHYXTAJWCMKCPF-LJQANCHMSA-N 478.553 3.186 0 40 JGAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NCCN1C(=O)CSC1=O 16097311 MROCSLRQLILRPY-UHFFFAOYSA-N 453.549 3.277 0 40 JGAB NC(=O)COc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1 17193946 RQUQWSSKLPMKMB-YBEGLDIGSA-N 494.356 3.324 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)c1 19819123 NJWATEQGZDCIRB-UHFFFAOYSA-N 453.520 3.493 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 20560273 UCNGDRJKOFETKL-HSZRJFAPSA-N 452.530 3.127 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl 22523187 YOKVTPZBYVISFS-UHFFFAOYSA-N 486.984 3.221 0 40 JGAB Cc1ccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C 22914599 JXKASCDXUGQOJJ-QHCPKHFHSA-N 487.600 3.110 0 40 JGAB CCn1c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)nc2cc(S(N)(=O)=O)ccc21 23223631 KIPNYXWXDWVBMI-SFHVURJKSA-N 499.574 3.360 0 40 JGAB O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 24763188 DEXHIZPSWJHHMC-UHFFFAOYSA-N 482.587 3.265 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1cccc(C(F)(F)F)c1 24974430 SBDIHYFNKIDIJN-MRXNPFEDSA-N 476.407 3.276 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3o2)NC(=O)N[C@H]1c1ccc(OC)cc1 25066670 RBRCKQUTNXZEDO-QHCPKHFHSA-N 479.489 3.184 0 40 JGAB CC(C)OCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc12 33254986 YDSFMXUTKVUMNC-UHFFFAOYSA-N 495.561 3.319 0 40 JGAB CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1 33630653 BQNGVEGUCCYFDY-UHFFFAOYSA-N 473.869 3.355 0 40 JGAB O=C(CN(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)s1)NC1CCCCC1 34695728 HXXKIPKXHAQOFG-UHFFFAOYSA-N 476.064 3.290 0 40 JGAB Cn1cc([C@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2cc(C(=O)O)ccc21 36357276 OUKALAMJYBDHGM-HXUWFJFHSA-N 450.520 3.434 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)Oc2ccccc21 38855016 IKTBETSZGRAEEI-QHCPKHFHSA-N 479.558 3.172 0 40 JGAB O=C(Nc1ccc(I)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44880939 YHDTXSHUUPBPDM-UHFFFAOYSA-N 470.332 3.469 0 40 JGAB Cc1cc(NC(=O)C(=O)NCC2CCN(C(=O)Nc3ccc(F)cc3)CC2)ccc1N1CCCC1=O 49523824 LJBBKWXEWQVRHV-UHFFFAOYSA-N 495.555 3.260 0 40 JGAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cc(F)ccc1F 56896449 UEMYILGBRXBWBY-JOCHJYFZSA-N 476.524 3.341 0 40 JGAB CSc1nc(C)c(CCC(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)c(=O)[nH]1 58441090 MQEZTMZNUBHBOG-UHFFFAOYSA-N 458.565 3.172 0 40 JGAB Cc1c(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 59953565 VRRILKDKNDZOMS-UHFFFAOYSA-N 476.558 3.318 0 40 JGAB NC(=O)C1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)CC1 62587371 WQECUSYPKFTMLD-MRXNPFEDSA-N 485.382 3.142 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67689638 PKDORXDOTXHWLM-QHCPKHFHSA-N 482.968 3.146 0 40 JGAB COc1cccc(NC(=O)C[C@H](CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)O)c1 71283984 IDXPTEMPILRVBP-MRXNPFEDSA-N 480.487 3.351 0 40 JGAB C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 95364944 DSAIUJNWERCVMW-OAHLLOKOSA-N 494.552 3.475 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96544274 XLCQRCUIAZATOE-IAERKFLBSA-N 469.538 3.433 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1 100398891 NKONBQILPGQNSS-SSKFGXFMSA-N 462.502 3.333 0 40 JGAB CC(C)OC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)C)[C@H]1c1ccc(Br)cc1 101176159 DAZUGCLDGIPVCF-TWFHAPMSSA-N 455.345 3.392 0 40 JGAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O 101344619 YHRPKXPTCOFEPC-KEZOAJOQSA-N 497.482 3.374 0 40 JGAB CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12 101611311 WEYZYSPRJBBHPC-DPPPVTOGSA-N 484.581 3.078 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223161050 WNIVSKDFRYULRQ-QFIPXVFZSA-N 488.654 3.022 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)c1 224674483 GQRWQXDKWLOKIK-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB COc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 224769536 PFJCMLOKWMACLR-UHFFFAOYSA-N 466.972 3.364 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccccc1Br 224905649 AACSIUZULGFWSS-UHFFFAOYSA-N 452.374 3.454 0 40 JGAB Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCN(C)CC1 224991205 IITHAPDZTASZKC-UHFFFAOYSA-N 466.003 3.381 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3cc(C)ccc32)cc1 225268743 RZZCAILSYCBDAE-CLOONOSVSA-N 494.569 3.216 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)ccc1OC 225308481 KITKMOKSOZBLNL-FGZHOGPDSA-N 451.552 3.489 0 40 JGAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225687050 VISJBNZWLNPWRM-SFHVURJKSA-N 480.030 3.090 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cn[nH]c3C)CCO2)cc(C)c1Cl 257278026 OALMZWXTBAZNCC-RUZDIDTESA-N 491.032 3.012 0 40 JGAB O=C(CN1CCC([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)CC1)N1CCCC1 257332757 XYNJJZVSAWTZTC-QHCPKHFHSA-N 451.615 3.142 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 260408897 SOHFLZZPRIMOAG-CVEARBPZSA-N 450.557 3.134 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c(C)c1 260888541 BGHMJZDBLTYMLY-FQEVSTJZSA-N 466.559 3.455 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261047122 ZMNRZZYACFZBDF-RTWAWAEBSA-N 473.639 3.136 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)cc1C 408584550 RFWNLAPUFQZSHN-SFHVURJKSA-N 459.568 3.392 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 408588593 DHBYBAQNQXANQR-SNVBAGLBSA-N 463.339 3.325 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 408658887 RTNGWRQYFMYFGT-LJQANCHMSA-N 452.507 3.405 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408659051 LSZZGWPCHKFKQK-ZPADEACNSA-N 480.520 3.449 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408661122 LZPDIMWRQSQZCI-DAQNBYSMSA-N 472.497 3.386 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 408669752 OGCFPDGLMYFNMQ-HXUWFJFHSA-N 452.507 3.030 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 408673118 YTMJUXXLSWHDCZ-MRXNPFEDSA-N 458.898 3.440 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1OC 409096784 KNPDHDSWRINEEM-KZVLXBEFSA-N 491.613 3.121 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC 409172285 BSJUGOJPBXWOJC-DJKKODMXSA-N 456.476 3.498 0 40 JGAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 575420622 CXPCMUHYIIVZEK-OAQYLSRUSA-N 476.620 3.452 0 40 JGAB COc1cc([C@H](CC(=O)NC[C@@H](c2ccco2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O 604404683 IZDWFHUXJPMIDA-OALUTQOASA-N 482.533 3.436 0 40 JGAB biogenic O=C1CN2CCN(S(=O)(=O)c3ccccc3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594601 ONNMVLGCSVVHLP-NRFANRHFSA-N 463.559 3.060 0 40 JGAB COc1cccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1 798862 JJHIMOLSYXPPMJ-UHFFFAOYSA-N 484.965 3.119 0 40 JGAB Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 2111878 PMSDGSYVHUPNDU-BIALHBOASA-N 496.604 3.017 0 40 JGAB biogenic Nc1c(C(=O)Nc2cccc(F)c2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2366417 JAGHFGHFJIJMFK-UHFFFAOYSA-N 476.493 3.195 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 2629686 BBBNAFIUTWEXEI-BDBXIWDTSA-N 467.522 3.027 0 40 JGAB O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1 4277693 LFAYLMSWFMWOKP-PKOBYXMFSA-N 461.493 3.264 0 40 JGAB biogenic,in-vitro NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5706586 FLIGRGNBJXIRSH-DNQXCXABSA-N 491.613 3.428 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nnnn1-c1c(C)cccc1C 8987619 WRGFOURHBVOPGE-UHFFFAOYSA-N 489.399 3.197 0 40 JGAB Cc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1 9283631 XTBRBZWTZCBAAP-OAQYLSRUSA-N 476.529 3.409 0 40 JGAB CN(CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Cc1ccccc1N1CCCC1 9515952 ITRHHHPNAVJYEY-UHFFFAOYSA-N 497.599 3.245 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)n1 9588057 VDJCSCUBMXJUDQ-SFHVURJKSA-N 484.578 3.232 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 9690148 PJUGCWMHJMDIEP-ZBLYBZFDSA-N 484.512 3.496 0 40 JGAB Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccccc2I)co1 9712929 QBFBGHFJEXCEQJ-UHFFFAOYSA-N 468.272 3.489 0 40 JGAB O=C(N[C@H](CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccccc1)c1ccccc1 9741893 YINLCGKBNZWNDR-XMMPIXPASA-N 495.576 3.220 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)cc1 9745277 LQPORSSBUASSIG-FQEVSTJZSA-N 457.596 3.300 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)c1 9783628 USOAVBQFYGPTPJ-UHFFFAOYSA-N 464.609 3.181 0 40 JGAB Cc1ccc(-c2cc(NC(=O)CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)on2)cc1 9862863 OIHXQZQSQYUPBL-UHFFFAOYSA-N 472.542 3.124 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 10215578 GLRTWAFGTMAPTM-UHFFFAOYSA-N 468.513 3.246 0 40 JGAB CCN(CC)CCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n(C)c3nc12 10233665 SALWRTJKDJZCSE-UHFFFAOYSA-N 491.423 3.463 0 40 JGAB Cc1csc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)n1 12526030 JXTNNKYEOKLBOK-UHFFFAOYSA-N 473.576 3.386 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Cl)cc1 12548217 OKEBOQHGUHKGNG-HXUWFJFHSA-N 458.971 3.305 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN(C(=O)c3cccs3)CC1)n2CC 12629196 HRBVCBMVLHNXDT-UHFFFAOYSA-N 486.619 3.371 0 40 JGAB COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1 12891030 NYSPVZUQZDZDFZ-JOCHJYFZSA-N 464.609 3.442 0 40 JGAB COc1cccc(CNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)c1 13112182 FVEBXTMJZDPAJA-NRFANRHFSA-N 480.590 3.438 0 40 JGAB Cc1cccc(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 13117244 NBRPJGZABYHRKG-UHFFFAOYSA-N 470.529 3.088 0 40 JGAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 13149436 XLFMTLFVZWNZEA-AWEZNQCLSA-N 458.312 3.431 0 40 JGAB O=S(=O)(Cc1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13150688 GFVBZIYSUSAEAQ-SFHVURJKSA-N 498.996 3.338 0 40 JGAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501046 UUYLAUBBSVTDQT-FCHUYYIVSA-N 468.602 3.036 0 40 JGAB COc1ccc(OC)c([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)c1 13504088 OBWOVYAEDOKPCD-QFIPXVFZSA-N 454.550 3.496 0 40 JGAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NCCCN(C)C)o1 13728602 LYLNRCGBTFHLPT-UHFFFAOYSA-N 473.551 3.318 0 40 JGAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccc(C)cc3)n2CC)s1 13956618 ZQLYRHKUWRGWHF-ZDUSSCGKSA-N 459.601 3.321 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 14105322 SRNIYIKJBODJCE-HNNXBMFYSA-N 480.384 3.447 0 40 JGAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 14277209 WOYJIUODVUXBOJ-AWNIVKPZSA-N 486.663 3.418 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1C(=O)N1CCC(C)CC1 14397949 MGDPGLRXCVPLHF-UHFFFAOYSA-N 487.622 3.087 0 40 JGAB Cc1cc(C)c(NC(=O)C[S@@](=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)c1 15935448 BRJUAYCKZNXUHO-YTTGMZPUSA-N 455.624 3.265 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969535 JHDQGHIRUVWOJX-IDCDSMMUSA-N 465.553 3.201 0 40 JGAB biogenic CSCC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2[nH]1 16044905 RESSUOOYCSDXPK-BEFAXECRSA-N 466.563 3.298 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)s1 17196668 WYRIQFAHEUCLAO-UHFFFAOYSA-N 456.505 3.260 0 40 JGAB Cc1c(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 18100759 YPXPJBJAVSLFSM-UHFFFAOYSA-N 471.542 3.393 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1 19856997 QALZMBYXEYVUAT-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB Cc1ccc(Cn2c(=O)c3c(C(=O)N4CCCC4)cc(C)nc3n(-c3ccccc3)c2=O)cc1 20367422 NGNICRTVKCWZBH-UHFFFAOYSA-N 454.530 3.449 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 22230089 FLLXFHQLZMCAGZ-OAQYLSRUSA-N 492.041 3.467 0 40 JGAB CCn1nc(-c2nc3c4c(ncn3n2)Oc2n[nH]c(C)c2[C@H]4c2cnn(C)c2)cc1C(F)(F)F 22706343 TUMIKDPCNQKHOW-CQSZACIVSA-N 470.419 3.077 0 40 JGAB CCOc1c(Br)cc(CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1OC 22791416 IZDLBZODIGLZQO-QZTJIDSGSA-N 482.463 3.479 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23936945 WTLCPEWGOOTTMX-UHFFFAOYSA-N 477.586 3.380 0 40 JGAB O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 29756033 IHCKQRKIUXAEJT-CQSZACIVSA-N 454.884 3.109 0 40 JGAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1Cl 31056172 PPPLUDQVWCRTDA-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(O)cc1 33710628 KGFVTANVASRBIO-VOMPUTFMSA-N 486.496 3.105 0 40 JGAB Cc1cc2nc(CSc3nnc(NC(=O)COc4c(C)cccc4C)s3)cc(=O)n2o1 35429452 IKKGLVHLPJWHNC-UHFFFAOYSA-N 457.537 3.374 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)C(=O)Nc3ccc4c(c3)nc(C(F)(F)F)n4C)c2c1 36359147 JCTCZJZXFZRYJI-UHFFFAOYSA-N 459.428 3.379 0 40 JGAB COC(=O)C1CCN(C(=O)COC(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)CC1 40106455 KQXYBITVTUCDPT-UHFFFAOYSA-N 482.364 3.293 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cn2ccnc2)cc1 44882375 QEWMLFSOPGWVEV-UHFFFAOYSA-N 454.552 3.367 0 40 JGAB CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1 57671708 GNGTVRFLCKGIDV-QFIPXVFZSA-N 454.600 3.076 0 40 JGAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 71850123 OKVPEPASDWUVGT-KRWDZBQOSA-N 461.909 3.189 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(F)c(Cl)c4)[C@H]3C2=O)cc1Cl 101083690 TUJLLDRGCFLDSP-DLBZAZTESA-N 450.257 3.373 0 40 JGAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I 106756470 MRZPTSAHMBLKEH-GDNBJRDFSA-N 486.331 3.349 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@@H]12 170612522 TZMMGIJYLMFQJV-VMTNDDMJSA-N 484.599 3.083 0 40 JGAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218180796 DKLCGCTWOJINTF-XQBPLPMBSA-N 480.970 3.231 0 40 JGAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1 223605011 NJHAJFRGWONPHL-UHFFFAOYSA-N 456.524 3.083 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccc(Cl)cc21 224094588 MEDNFSHSZNQCBF-INIZCTEOSA-N 464.956 3.414 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224682639 GZWCTZCZELUBGQ-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1N1CCCC1=O 224834024 NHVCLZLKUBARGR-UHFFFAOYSA-N 457.596 3.286 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225179017 CBTAZXNZAJIQPE-LJQANCHMSA-N 491.629 3.488 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225520261 TVXHBQURFNLVBC-SIKLNZKXSA-N 499.633 3.252 0 40 JGAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225842114 FUDBGHLTVZNYSW-MRXNPFEDSA-N 451.618 3.032 0 40 JGAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2Cc2ccnc(N3CCOCC3)n2)n1 257281345 OOTUQGQOYXPBHO-JOCHJYFZSA-N 463.561 3.312 0 40 JGAB Cc1ccc(Oc2ncccc2C(=O)N[C@@H]2C[C@@H](C(=O)N(C)C)N(C)[C@H]2c2ccccc2)cn1 257342996 ZQZIQMWXLXZBTI-VJBWXMMDSA-N 459.550 3.209 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccc(Cl)cc21 260795859 MEDNFSHSZNQCBF-MRXNPFEDSA-N 464.956 3.414 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)cc3)C2)cc1C 408558095 ILVQLKPPJNFEKR-HXUWFJFHSA-N 460.596 3.162 0 40 JGAB COc1cccc2cc(C(=O)Nc3ccccc3)n(NC(=O)C(=O)NCc3ccc4c(c3)OCO4)c12 408607019 MURFVZJVMPSKLS-UHFFFAOYSA-N 486.484 3.017 0 40 JGAB COC[C@@H](C)NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408622404 OHUGLWUVJYKOKL-OAHLLOKOSA-N 470.975 3.012 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(F)cc2)cc1 408625233 IOUDPWDHHAMPNQ-UHFFFAOYSA-N 483.521 3.405 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(C)c4ccccc34)c2=O)=N1 409040153 SPPPHMKELMIBLM-XOYGFPHKSA-N 457.555 3.290 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCN3CCCCC3)CCO2)C1=O 643555718 AWVDVPRKYBLHPG-HHHXNRCGSA-N 471.642 3.114 0 40 JGAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)Cn2cc(C)cn2)Cc2ccccc21 643587622 JCIXUOPVXKUCBZ-UHFFFAOYSA-N 459.594 3.479 0 40 JGAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4c(C)noc4C)C[C@@H]2CO3)c1 1772594821 YONQCFIKHDWUBE-HXUWFJFHSA-N 476.533 3.125 0 40 JGAB CC(C)(C)NC(=O)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 3355713 CPRPZDXMBCIVER-SFHVURJKSA-N 467.551 3.496 0 40 JGAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 4411262 UIWHSHAEOPHGNO-BKMJKUGQSA-N 487.560 3.398 0 40 JGAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)NCCc2cccs2)nnc1N1CCOCC1 8710740 WVYFDFUERADNHL-KRWDZBQOSA-N 457.625 3.313 0 40 JGAB COc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1NS(=O)(=O)c1ccc(F)cc1 8862396 YQVHXEARLADIKO-UHFFFAOYSA-N 496.520 3.443 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(SCc3nc(-c4cccs4)no3)o2)c1)N1CCOCC1 9056146 ODYJQIAQTAZNQX-UHFFFAOYSA-N 491.576 3.161 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1=O 9255332 PVHDMVZQUUPQMR-XMMPIXPASA-N 478.530 3.377 0 40 JGAB COc1ccc(C(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1OC 9328880 LBVLLFJSNKTUHF-ZDUSSCGKSA-N 458.515 3.437 0 40 JGAB COc1cc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C)s2)cc(OC)c1OC 9349217 OERYRPPUNPWULN-RTBURBONSA-N 470.551 3.007 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)C1 9373092 BIEMDXRSJYAWNT-SFHVURJKSA-N 451.552 3.223 0 40 JGAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9377444 GTYAEWMOEUCMAA-GOSISDBHSA-N 473.533 3.434 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 9441628 BSTRXOWCPMIKIQ-UHFFFAOYSA-N 477.464 3.298 0 40 JGAB Cc1sc2[nH]c3c(C(=O)N4CCCC4)cc(NC(=O)c4ccc(F)cc4)c(=O)n3c(=O)c2c1C 9545198 FVSUCYNCMUJJLC-UHFFFAOYSA-N 480.521 3.447 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9748953 KFYOARHSYRFHCC-NRFANRHFSA-N 457.596 3.300 0 40 JGAB CC(C)Oc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1 9851703 LOTBSUOMYLLUHT-UHFFFAOYSA-N 457.538 3.019 0 40 JGAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 9871138 KTVGTUAVKSGDEY-UHFFFAOYSA-N 488.573 3.374 0 40 JGAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccnc2)c1 9907929 GHENIMAYUOCSFX-UHFFFAOYSA-N 458.518 3.473 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(C(=O)c2cccs2)CC1 9952730 ABKFVHMKHJRNEC-UHFFFAOYSA-N 481.599 3.098 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1 10028615 CIGFMLYRZOKJDA-NHCUHLMSSA-N 455.628 3.294 0 40 JGAB O=C(COc1ccc(Br)cc1Br)N1CCN(c2nccs2)CC1 10269769 LFRSGICOWMQJDF-UHFFFAOYSA-N 461.179 3.396 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2nc(SCC)c(S(=O)(=O)c3ccccc3)c2N)c1 10272661 FHLDMYMTKCUBDE-UHFFFAOYSA-N 488.591 3.226 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)n1 10323108 UFMWORZHMZMBMM-UHFFFAOYSA-N 451.551 3.363 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1ccc(Cl)cc12 10335725 OLHXGETXLJKJGU-QFIPXVFZSA-N 472.954 3.229 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)s1 11185610 GJTUJENCYIGVMA-UHFFFAOYSA-N 459.597 3.077 0 40 JGAB CC[C@H](C(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1)c1ccccc1 11666194 HEOZVIKTLAYTDV-QFIPXVFZSA-N 483.572 3.154 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12 11696234 NXKKXSGTDYUTIX-AWEZNQCLSA-N 456.549 3.351 0 40 JGAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)c1C 11914990 HVSQSRROHLOPPF-OAHLLOKOSA-N 456.358 3.254 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1 12409713 ULUZRVRYDNTDMI-OAQYLSRUSA-N 487.560 3.302 0 40 JGAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 12508762 ASLYUCSAZHOXCW-UHFFFAOYSA-N 452.584 3.315 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1 12523591 FOGYSUTVYNFSLJ-UHFFFAOYSA-N 472.611 3.271 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 12738849 CTKNFDDLMMJMED-FQEVSTJZSA-N 494.495 3.250 0 40 JGAB COCCn1cc(NC(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1=O 12848289 OXJUURYMLZJLAZ-KPKJPENVSA-N 498.557 3.231 0 40 JGAB Cc1nn([C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12879630 QQJSWRQWOVSIOT-KRWDZBQOSA-N 499.593 3.239 0 40 JGAB O=C(CSc1ccc(Br)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12883219 WBQCSHMQSMQBJM-LJQANCHMSA-N 477.380 3.052 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCN1C(=O)[C@H](C)Oc2ccccc21 12930285 YBEJRMGZIUTZTG-HNNXBMFYSA-N 474.355 3.359 0 40 JGAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cs2)cc1 12995290 MUWZRXAJHYJXAH-UHFFFAOYSA-N 461.540 3.105 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(Cl)c1 13041113 AVLAFQMRMCSHDF-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)N1CCOCC1 13145905 CCEGNFPDQPZYTD-BKUYFWCQSA-N 478.936 3.246 0 40 JGAB COc1cc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc(OC)c1OC 13944960 UQVYXPLJYOYEIX-HNNXBMFYSA-N 455.486 3.363 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc2c1CCC2 14128684 HAFBACFOSCQJCK-UHFFFAOYSA-N 480.575 3.361 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccn(Cc4ccc(F)cc4)c3=O)sc2c1 15882794 LPRBGEZUMTXGRM-UHFFFAOYSA-N 457.508 3.301 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1 15929794 ONSQESSSBJAXAI-UHFFFAOYSA-N 488.569 3.452 0 40 JGAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16024641 LNLISTUBZKTRHC-LMMUWCHVSA-N 460.509 3.069 0 40 JGAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(C)cc1 17043299 QYPHSQXJRAEIPF-NRFANRHFSA-N 472.588 3.013 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1 20007492 CJYKDRRBGOKTDF-OAQYLSRUSA-N 456.539 3.349 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(F)c3F)CC2)c1 20016642 UEVYTQGKBUFRKQ-UHFFFAOYSA-N 458.458 3.161 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20043639 XMBOZBGVPHGMNE-UHFFFAOYSA-N 470.570 3.178 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)NC(=O)NCC(C)C)nc3ccccc3c2=O)cc1 20919995 BLFPRESLEIJOPL-UHFFFAOYSA-N 454.552 3.358 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cs2)cc1 22142728 MXOGGSBRNAAOCR-HNNXBMFYSA-N 463.515 3.361 0 40 JGAB COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253660 ARUNAXOKGXMBHQ-UHFFFAOYSA-N 498.557 3.329 0 40 JGAB O=C(CN1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1)NCc1ccccc1 22285701 QNPVXCBXMJOKFW-UHFFFAOYSA-N 470.573 3.263 0 40 JGAB C[C@H]1CN(Cc2csc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)n2)C[C@@H](C)O1 22300260 NQJULYOYXVFNMA-FUHIMQAGSA-N 468.579 3.325 0 40 JGAB COCC(=O)Nc1cccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 23056504 DETQFGOMRDOJTI-UHFFFAOYSA-N 489.575 3.176 0 40 JGAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)NCc1ccc2c(c1)OCO2 23108756 QDVPZBPURYLMJX-UHFFFAOYSA-N 489.557 3.165 0 40 JGAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 23874217 CKJIFLUADQUSFO-RTWAWAEBSA-N 463.534 3.302 0 40 JGAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 25813534 AMJHETRCYWNARQ-UHFFFAOYSA-N 495.548 3.387 0 40 JGAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 26772061 BKRHVWHDGNHSKR-KEZOAJOQSA-N 468.465 3.449 0 40 JGAB biogenic CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C 30880277 YCOJXYVBGLIIIU-IPJJNNNSSA-N 453.624 3.027 0 40 JGAB biogenic,in-vitro Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccccc1Br)SCC(=O)N2 31810384 KTOLGGDBGSSMTA-HNNXBMFYSA-N 456.329 3.384 0 40 JGAB COC(=O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)c1cccs1 32453832 DQWLSXQQUKBAPQ-OCCSQVGLSA-N 451.342 3.284 0 40 JGAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)no1 32808745 BKYHXSDVOBGKRR-HNNXBMFYSA-N 470.517 3.406 0 40 JGAB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 38748392 BZURDHCUFVUEBL-UHFFFAOYSA-N 494.596 3.273 0 40 JGAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)N3CCCC[C@H]3C)c12 39556776 ZNKYPPGXPMGGAY-OJSPLJLUSA-N 496.633 3.178 0 40 JGAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 40159021 YBNOSZAEWFHDRW-LJQANCHMSA-N 481.501 3.099 0 40 JGAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 46027356 XVCPPLXTAMCSQX-UHFFFAOYSA-N 496.608 3.285 0 40 JGAB O=S(=O)(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 56946330 ZHSVAVLUGYWZLY-OAQYLSRUSA-N 487.553 3.032 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1 57426504 INNYWPSBTVBFHF-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB COc1cc(OC)cc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5)c(=O)[nH]c4c3)n2)c1 67341493 HZIVMXCDZFIHSU-UHFFFAOYSA-N 456.458 3.472 0 40 JGAB COc1cccc(N(C[C@@H](O)COc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(F)cc2)c1 95117114 KMFVQOBRVVMHEX-OAQYLSRUSA-N 488.537 3.428 0 40 JGAB Cc1cccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)c5ccccc5)c(=O)n(C)c4nc23)c1C 96306415 QXSKNMVWVNVPSM-UHFFFAOYSA-N 455.518 3.255 0 40 JGAB COc1ccc(-c2noc(COC(=O)[C@@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1OC 96319106 HHGWGOXSNLNHRU-FGTMMUONSA-N 483.521 3.163 0 40 JGAB COc1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 102252755 NAJVFJBNASDCOA-KILAXVPQSA-N 469.003 3.232 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCOc3ccccc32)cc1 222670031 DFTXZXMVRJGNNW-UHFFFAOYSA-N 452.532 3.312 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223767589 VVIPJTQEOFUBFI-FQEVSTJZSA-N 471.623 3.237 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223999473 KNULPPDFNXWWIF-LJQANCHMSA-N 489.638 3.138 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 224496741 YDWWZACHKAVQKS-QFIPXVFZSA-N 487.666 3.301 0 40 JGAB C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224577822 YXLKDPKXXPFHKH-QGZVFWFLSA-N 499.555 3.009 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224624011 WILKSJDDXUQJQF-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225485912 UCPQSZAGJSNHFT-FQEVSTJZSA-N 473.639 3.265 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225515723 SQSIJPOLPMNNTL-MRXNPFEDSA-N 474.970 3.449 0 40 JGAB O=C(NC1CCCCC1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245230516 TWXHXVRWGCMGNB-CZKQVMAUSA-N 491.632 3.235 0 40 JGAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCC(F)(F)CC4)C[C@@H]13)O2 253409160 ZQCCWVOHDUVZMU-ONTIZHBOSA-N 489.563 3.003 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@]4(CCCO4)[C@@H](OCc4ccccc4)C3)ccc21 257222912 DVDBLVVQZJTSLV-JYFHCDHNSA-N 465.550 3.393 0 40 JGAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCCN3C(=O)CNC3=O)[C@H]1CCCCC(=O)N2 257315188 VAIAHRDWDWMCPT-BSRJHKFKSA-N 494.514 3.128 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc2ccccc12 408626870 XYKWMBYHCJLLPJ-IBGZPJMESA-N 481.574 3.153 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(Cl)c2)cc1 408635761 IPIPSRYAMPIXIW-UHFFFAOYSA-N 470.975 3.460 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408657937 QFAPUEQTKZXGCV-IBGZPJMESA-N 452.507 3.349 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408665877 RRLJTVFHQSDQNU-XDQNADNFSA-N 465.333 3.307 0 40 JGAB Cc1nc(S/C(=C\c2cc(Br)cc(I)c2O)C(=O)O)n[nH]1 409190122 KWWBIUXKHAJYIG-OQFOIZHKSA-N 482.097 3.404 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc(N2CCOCC2)cc1 409353163 HOLVXCPKXKUZQF-KGENOOAVSA-N 491.525 3.305 0 40 JGAB C[C@@]1(N(CCNC(=S)Nc2ccccc2)C(=S)Nc2ccccc2)CCS(=O)(=O)C1 575421805 RRQMDDHMMXNXCS-OAQYLSRUSA-N 462.666 3.249 0 40 JGAB O[C@@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585273280 BRAAIFMMXNVOAA-RUZDIDTESA-N 455.530 3.134 0 40 JGAB CC(C)n1c(CO)nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc21 1857524045 YQMRQLBCUBZXEP-UHFFFAOYSA-N 494.550 3.389 0 40 JGAB COc1c2c(cc3c1[C@H](c1c(O)n(CCC4=CCCCC4)c(S)nc1=O)N(C)CC3)OCO2 1323054 NUMJOCRWDUIPFW-LJQANCHMSA-N 471.579 3.443 0 40 JGAB biogenic O=C(c1ccc(F)cc1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324963 RTFDQDBJUAAGQT-UHFFFAOYSA-N 466.904 3.375 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1 2308873 ROYMRAVJTHZLMO-JKALPCAWSA-N 499.386 3.266 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 3481320 UARIMELEAAXBDE-KRWDZBQOSA-N 457.335 3.328 0 40 JGAB COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 4236285 ONCMMEVJQPACGG-AZUAARDMSA-N 493.585 3.226 0 40 JGAB biogenic,in-vitro Cc1ccc(S(=O)(=O)NN[C@H]2Oc3cc4c(cc3[C@@H](c3ccccc3O)[C@H]2C)OCO4)cc1 5956725 PLWJNYSOUXYBJD-PQRODAJWSA-N 468.531 3.399 0 40 JGAB CCCCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2cc(S(N)(=O)=O)ccc21 6147788 BNGQVNFTDDATLA-UHFFFAOYSA-N 457.581 3.092 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 8677022 DEUZIIAHZGMNLS-QHCPKHFHSA-N 479.562 3.039 0 40 JGAB COc1ccc([C@H](CC(=O)O)NC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC 8765201 VDQHEOMZGCDBSR-SFHVURJKSA-N 469.490 3.397 0 40 JGAB biogenic NC(=O)c1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/C(=O)c3ccc(Cl)cc3)s2)cc1 8770624 QQHZCECVDUPSFJ-DAFNUICNSA-N 469.954 3.053 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(F)cc1 8882889 SWARATDWIPJEPZ-AEFFLSMTSA-N 467.522 3.048 0 40 JGAB biogenic Cc1ccnc(NS(=O)(=O)c2ccc(Nc3c(C(=O)O)cnc4ccc(C(=O)O)cc34)cc2)n1 9004800 ANRYNFDPQJXYJF-UHFFFAOYSA-N 479.474 3.274 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2N)n(-c2ccccc2)n1 9254605 PEWVZXUIJWQVQR-UHFFFAOYSA-N 469.958 3.449 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1 9263269 ZHJQPLLYMXKRNV-AWEZNQCLSA-N 453.524 3.249 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9288706 NQOUJQRFRRHBOB-LJQANCHMSA-N 481.549 3.338 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1 9304207 DQTOTBXGQIILBT-CQSZACIVSA-N 466.542 3.499 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCNS(=O)(=O)c3ccccc3F)n2)cc1 9386078 KDAVPKXNDZSRHS-UHFFFAOYSA-N 462.528 3.215 0 40 JGAB O=C(NCCOc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 9468043 PSWNKHKMUIYJQG-UHFFFAOYSA-N 486.937 3.119 0 40 JGAB COc1cccc(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9592687 DCTSPIUSDBVGIY-IIBYNOLFSA-N 486.619 3.273 0 40 JGAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(Cc2ccc3c(c2)OCO3)o1 9702092 JXKGCVULRFKYNH-UHFFFAOYSA-N 463.899 3.235 0 40 JGAB COc1ccc(CNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 9831312 SPGOVKQARDIGTC-UHFFFAOYSA-N 485.519 3.489 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3ccc(Br)cc3)n2)cc1 9844416 AWILQSUVXRDUKX-UHFFFAOYSA-N 456.340 3.430 0 40 JGAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187239 YUGDGXOZDMXIEO-GFCCVEGCSA-N 496.954 3.015 0 40 JGAB CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@@H](C)C3 10812208 DYYIRKUFIMHJNI-LLVKDONJSA-N 460.556 3.259 0 40 JGAB CCn1c(=O)c2ccccc2n2c(CN(c3ccc(OC)cc3)S(=O)(=O)c3ccccc3)nnc12 12523517 SLPSRGYYIPUHSI-UHFFFAOYSA-N 489.557 3.468 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)cc1 12591138 URRQYUQSLYQSGA-LJQANCHMSA-N 456.959 3.475 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)c1 12650048 VYKKRWVZSDLIKL-UHFFFAOYSA-N 495.030 3.074 0 40 JGAB CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1 12766095 AKWBEWTVCFNJMX-WQFTWXBESA-N 453.520 3.246 0 40 JGAB Cc1ccc(CN2C[C@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 12905831 QBSYJQKUEKBCFW-QGZVFWFLSA-N 458.356 3.169 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4ccccc43)CC2)cc1 12924999 HJNWUCCGTXQXIN-UHFFFAOYSA-N 456.564 3.243 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C(N)=O)cc1S(=O)(=O)N1CCCCC1 12976681 FEPWVAZSBYQCDE-UHFFFAOYSA-N 490.651 3.320 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 12984691 ZRNNGIGBKBOBKB-AWEZNQCLSA-N 474.560 3.438 0 40 JGAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)cc1OC 12993609 NRYADOWFRIVJFQ-UHFFFAOYSA-N 459.549 3.402 0 40 JGAB Cc1nc2sc(C(=O)OCC(=O)NCCc3ccc(Cl)cc3Cl)c(C)c2c(=O)[nH]1 13017102 HXEFCIFYGVPJAQ-UHFFFAOYSA-N 454.335 3.424 0 40 JGAB COCc1c(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)oc2ccccc12 13145578 ZJCSKHIAMBKTHU-UHFFFAOYSA-N 487.317 3.329 0 40 JGAB NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13682798 QJWVVEZZWCDGQF-UHFFFAOYSA-N 470.378 3.273 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc(CN3CCCCC3)cc1)CC2 14197321 FEKCOSYGNXGZFJ-UHFFFAOYSA-N 452.551 3.431 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(Cc2cccc3cccnc23)CC1 14900719 UXJVXFCPGCWAEK-UHFFFAOYSA-N 483.498 3.195 0 40 JGAB CC[C@@H]1c2ccsc2CCN1C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 16109986 MWNOKEUOPBZYJC-GOSISDBHSA-N 489.619 3.367 0 40 JGAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCC[C@@H]3O)cc2)cc1)N[C@H]1CCC[C@H]1O 16401898 PCYNGPYFSHLBQV-ZCQNZVIGSA-N 452.555 3.347 0 40 JGAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16699896 ROZLQOODTLEBLF-YJADQXIJSA-N 478.570 3.204 0 40 JGAB COc1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1S(=O)(=O)N1CCOCC1 19621628 AWANAAPHEAOIKS-UHFFFAOYSA-N 451.353 3.337 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1OC 20005348 WGWOWIYMIUOLKX-HXUWFJFHSA-N 458.511 3.371 0 40 JGAB CN(C)[C@H](CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccccc1 22622899 IMLFJINCWRZFEG-XZOQPEGZSA-N 469.582 3.134 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)c1cccs1 22851693 VFGIWUFDXKYCQJ-FQEVSTJZSA-N 489.594 3.458 0 40 JGAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCN(C)CC2)o1 22938440 ZLQMTFIAJRNCQN-KRWDZBQOSA-N 474.355 3.175 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2csc(-c3ccccn3)n2)NC(=O)N[C@@H]1c1ccc(C)o1 23014786 VVIQSBJLXLDJJK-HXUWFJFHSA-N 482.518 3.064 0 40 JGAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 23175035 WVTVTBWKFMMMRV-HSZRJFAPSA-N 459.587 3.281 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccccc2I)CC1 24387069 SNYPDZHKKFQTCV-UHFFFAOYSA-N 454.283 3.397 0 40 JGAB CCn1c(=O)n(CCC(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c2ccccc21 24935898 MMYXCWQKOWWEET-UHFFFAOYSA-N 499.618 3.246 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)NC(=O)N[C@@H]1c1cccs1 25111489 CTAPHCQTMVLSKW-MAUKXSAKSA-N 462.911 3.120 0 40 JGAB CN(C)CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32106301 BDYRAPUHJKVGRK-RUZDIDTESA-N 450.583 3.442 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)sc(C(=O)NC)c1C 32495967 OPICVXFUWCYVHS-OAHLLOKOSA-N 475.542 3.223 0 40 JGAB C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)C(=O)Nc1cc(Cl)ccc1Cl 32776309 MLCQNDXSUCNCER-UWVGGRQHSA-N 450.369 3.473 0 40 JGAB COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1 32957481 ACIHMABJPBROFF-UHFFFAOYSA-N 468.506 3.131 0 40 JGAB CCOC(=O)CN[C@H](c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1 35728628 OUBGOUVKKJQCNH-XMMPIXPASA-N 471.517 3.282 0 40 JGAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 36359253 GFFUOUKWPKGGRS-OAQYLSRUSA-N 487.354 3.221 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1cccc(Cl)c1)S(C)(=O)=O 37021545 VGCJNQAGZLGOSH-WIYYLYMNSA-N 494.013 3.432 0 40 JGAB COC(=O)C[C@@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 40155691 GKZKGGOWCQFOCV-KRWDZBQOSA-N 453.495 3.024 0 40 JGAB COc1cc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc(OC)c1OC 45895850 NFTJDFCTNDBWAZ-UHFFFAOYSA-N 485.566 3.359 0 40 JGAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccc(CC)cc2)n1 46086329 GTZKUMZXFQTHSK-UHFFFAOYSA-N 452.964 3.025 0 40 JGAB O=C(COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1ccc(Cl)cc1 47154894 SXFHGIZGEFYNHC-MOSHPQCFSA-N 489.944 3.432 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)Nc2ccccc2)cn3C2CC2)CC1 51364295 RWTUSWLTYKKOJJ-UHFFFAOYSA-N 492.551 3.413 0 40 JGAB Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)CNC(=O)c3ccccc3Cl)C2=O)cc1 96855768 DQPCRBZQRBDFGV-LDADJPATSA-N 457.939 3.231 0 40 JGAB Cc1ccc(CNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97943708 DOAMYWAATKBRBZ-DEOSSOPVSA-N 473.577 3.335 0 40 JGAB O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 101060852 GUFITWQJUYEYBS-KCQAQPDRSA-N 459.793 3.148 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223121132 UDXRESZPMJYJQP-NRFANRHFSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223230554 ZHMVIXNUUMNMNW-NRFANRHFSA-N 477.602 3.269 0 40 JGAB C[C@@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224321824 GGAAUTXTRDKNOX-MRXNPFEDSA-N 452.960 3.087 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224325549 MGFRFTYQKIAVCW-NRFANRHFSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225264375 JEDXFVHENIPXOU-OAQYLSRUSA-N 481.565 3.064 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225483260 JCCKOYWCBOICEN-SFHVURJKSA-N 480.030 3.356 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225531851 PYHUKENHVCDALI-SFHVURJKSA-N 480.030 3.211 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H](C4=Cc5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O)Nc1ccc(Cl)cc1 245229261 SBGLIQTXHWBQOE-HFQCNWJOSA-N 487.990 3.227 0 40 JGAB COc1ccc2nc(O)c([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)cc2c1 253499266 SHVMWJFIWXFMQV-WMZHIEFXSA-N 463.586 3.310 0 40 JGAB CN1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cccc4ccncc34)C2)C1 257251442 JQTXJVLZUWYXNC-LXFBAYGMSA-N 459.590 3.196 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260751053 PLBDKOGPFHBNFA-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260761298 TUPSQAANARDWST-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cccc(OC)c1)S(C)(=O)=O 260836863 AQPVHCOQSOURJC-QRWLVFNGSA-N 450.557 3.134 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705037 XHVCTWCWRKBJAD-NSHDSACASA-N 473.320 3.153 0 40 JGAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 409026733 WJOCZEZPCYNEHB-UHFFFAOYSA-N 454.504 3.300 0 40 JGAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409191513 XYVGVDRYIIKEEU-CXUHLZMHSA-N 474.311 3.306 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cncnc3)Cc3ccccc31)N2Cc1cccnc1 643578256 KBUCDIQWSPSNMD-RPBOFIJWSA-N 470.577 3.304 0 40 JGAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCC(O)CC1 643583488 DLXVUSLMTWWODY-UHFFFAOYSA-N 450.583 3.379 0 40 JGAB COc1ccc([C@@H](CC(=O)NCCCN2CCCCCC2=O)c2oc(C)cc(=O)c2O)cc1 1547138251 DAQKRZXUQPGJBY-HXUWFJFHSA-N 456.539 3.093 0 40 JGAB biogenic O=C1CN(C(=O)c2ccc(NC(=O)Cc3csc(-c4ccccc4Cl)n3)cc2)CCN1 1565524360 KGNWXHXXABUARA-UHFFFAOYSA-N 454.939 3.217 0 40 JGAB COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCCSC)cc(Br)c1OC 2504073 QUDLIJMINXVINF-HNNXBMFYSA-N 459.362 3.343 0 40 JGAB O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2661979 PQQKHNQUEUPPHY-UHFFFAOYSA-N 484.599 3.236 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1NS(=O)(=O)c1cccs1 3340124 JRWMQRUYUMSQHI-UHFFFAOYSA-N 456.545 3.291 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 6481524 XAWTXSJSGVJTTA-QGZVFWFLSA-N 473.599 3.097 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1 6577540 UEJGOBPYFGLPEH-UHFFFAOYSA-N 483.575 3.147 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 8971976 HUTCHERRHNGPKY-MBSDFSHPSA-N 471.506 3.441 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1 9263267 ZHJQPLLYMXKRNV-CQSZACIVSA-N 453.524 3.249 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 9376828 OIGUISYFZLOBNG-OAQYLSRUSA-N 480.590 3.438 0 40 JGAB COc1ccccc1NC(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2cc(OC)c(OC)cc21 9410677 XOPBCSKWNOYUQF-UHFFFAOYSA-N 467.522 3.333 0 40 JGAB O=C(COc1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9464603 ZJYFEOYNWBUFAZ-UHFFFAOYSA-N 466.559 3.316 0 40 JGAB Cc1cc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)no1 9481993 VIUMNGDVNISVDB-UHFFFAOYSA-N 476.580 3.027 0 40 JGAB Cc1ccc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1NC(=O)c1ccco1 9578981 XSGHBBOTOMSRNT-IBGZPJMESA-N 484.578 3.285 0 40 JGAB COCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2c(C)cc(C)cc2C)c1=O 9616594 ZXGNXRPXIJHURY-UHFFFAOYSA-N 451.567 3.070 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(SC(F)F)cc1 9661799 ILWGZUNTISIAES-UHFFFAOYSA-N 486.518 3.287 0 40 JGAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 9664504 JMOOKPTUVUKKQV-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cc(C)ccc3C)CC2)c1 9714292 YIHIHLOJMCYBDA-UHFFFAOYSA-N 486.620 3.027 0 40 JGAB CCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(S(N)(=O)=O)ccc21 9724439 KDVPQJPPLGKTAH-MOHJPFBDSA-N 473.498 3.147 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1 9747668 FSYOMRWXGRUEOV-GOSISDBHSA-N 467.950 3.167 0 40 JGAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9949202 AHOLDQZAIMVZNH-HNNXBMFYSA-N 460.581 3.268 0 40 JGAB Cc1c(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)sc2nc3n(c(=O)c12)CCC3 10532811 HAFFUURUZPINLV-MRXNPFEDSA-N 483.521 3.230 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccco1 11614302 SXYXBSKLHBEBDI-QMJOVRGKSA-N 473.348 3.154 0 40 JGAB CN(C)CCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1 11914290 NCJLOUVGAWYIFC-IZHYLOQSSA-N 486.663 3.422 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)c1 12609607 OISUPCJYIGWRGT-UHFFFAOYSA-N 473.542 3.342 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3C)CC2)cc1OC 12746877 DYYSHWCUBUKVBJ-OAHLLOKOSA-N 464.609 3.312 0 40 JGAB O=C(NCCOc1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12774305 GFXDFBMPKXZZBV-IBGZPJMESA-N 467.385 3.188 0 40 JGAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12791915 VAQMOVMKNSQSTA-JOCHJYFZSA-N 480.005 3.413 0 40 JGAB O=C(CCNC(=O)c1ccc(Br)cc1)NCC(=O)Nc1ccccc1Br 12809313 FCNBIBDLPUJYJS-UHFFFAOYSA-N 483.160 3.086 0 40 JGAB Cc1nn(C[C@@H](O)COCc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12947942 WLRVKDIWFSUQKX-OAQYLSRUSA-N 475.998 3.482 0 40 JGAB COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccc(-n3nc(C)cc3C)nn2)CC1 13009487 AJOVWQOGKTUDFG-UHFFFAOYSA-N 484.626 3.096 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@@H](C)Oc2ccc(Br)cc2)N2CCOCC2)cc1 13009962 GYQDJQOVOLYZMO-IERDGZPVSA-N 463.372 3.415 0 40 JGAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13040641 SZKMQZVODSAUKD-UHFFFAOYSA-N 487.537 3.351 0 40 JGAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)c1ccc(F)cc1 13060995 QKPBRTWWWFQOIN-SFHVURJKSA-N 461.603 3.307 0 40 JGAB CCCCN(C(=O)CCCOc1ccc(Cl)c(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 13129625 WRKLCQCVTRNYLU-UHFFFAOYSA-N 450.967 3.483 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2nc(-c3ccsc3)no2)CC1 13165122 ISSBADRYEMHOJS-UHFFFAOYSA-N 454.508 3.337 0 40 JGAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 13507064 CIAWCBBJRPVDFD-RDGATRHJSA-N 481.593 3.380 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508420 CVNDDTICFNIYSE-RUZDIDTESA-N 475.549 3.487 0 40 JGAB O=C(CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12)NC1CCCC1 13562338 YZXHKJNRGBKNAG-UHFFFAOYSA-N 454.600 3.284 0 40 JGAB O=C(CN1CCOCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1 13564944 YWFDZZKZNRPKCA-UHFFFAOYSA-N 466.538 3.423 0 40 JGAB COc1ccc(-c2c(C)oc3cc(OCCN4CCC(C(N)=O)CC4)ccc3c2=O)cc1OC 13609525 QHSMCXYRZBCOCE-UHFFFAOYSA-N 466.534 3.362 0 40 JGAB biogenic O=C(CSc1nnc(-c2cccnc2)n1C1CC1)NCC(=O)Nc1ccccc1Br 14160798 IRVAOKHLZOWAQJ-UHFFFAOYSA-N 487.383 3.285 0 40 JGAB O=C(COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)NC12CC3CC(CC(C3)C1)C2 15981330 DSHKVIPYGQIWSU-LBEMBMLNSA-N 462.546 3.475 0 40 JGAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)n1 16046541 MMTDSZCQKHGFTQ-UHFFFAOYSA-N 473.020 3.137 0 40 JGAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)no1 16833059 HLRDIRMZEXOMER-LBPRGKRZSA-N 480.930 3.302 0 40 JGAB COc1ccc(-c2nc(CC(=O)O[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)cs2)cc1OC 17105311 ONLPDKVOTQMSFE-CQSZACIVSA-N 481.530 3.287 0 40 JGAB CCCN1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19503431 VJUKKUAJWBATMG-QHCPKHFHSA-N 465.602 3.145 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1 19856351 ULHMGMHZRIXWAB-UHFFFAOYSA-N 493.585 3.301 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 22247043 JNNWQEQNENTWGB-VWLOTQADSA-N 481.593 3.060 0 40 JGAB CCn1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2C)=C(C)N=3)n1 22745571 NXLRMUSKOLWPEK-XOYGFPHKSA-N 487.585 3.300 0 40 JGAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccn1 25406144 OGYOKTMMTWWPKJ-QWHCGFSZSA-N 458.403 3.184 0 40 JGAB NC(=O)N[C@@H](CC(=O)NCc1ccccc1Cn1cccn1)c1cccc(Br)c1 25406511 QYMDLRWESIRMIE-IBGZPJMESA-N 456.344 3.110 0 40 JGAB CCc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)N(C)C)cc1 27597379 UZIMGSYRAZXUNL-URXFXBBRSA-N 473.639 3.077 0 40 JGAB CCSc1ncc(Br)c(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n1 27794778 CCYAMSKPZXLDGE-NSHDSACASA-N 476.443 3.242 0 40 JGAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 32946837 OQKORBSNENCYGA-FQEVSTJZSA-N 483.542 3.096 0 40 JGAB O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(C/C=C/c2ccccc2)CC1 33325403 AJWNOELXWYMPHM-FAZYEBOESA-N 496.658 3.442 0 40 JGAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4C)c3N)c(C)o2)cc(OC)c1OC 49004392 DPHWQMSHSNXPLH-UHFFFAOYSA-N 478.509 3.459 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(CN3CCC[C@H](C(N)=O)C3)cc2)cc1S(=O)(=O)N1CCCCC1 62633063 ACJVRYFGBOWHCN-QFIPXVFZSA-N 498.649 3.119 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(OC)c3)Oc3ccccc32)cc1 64986252 MQPOQKMFWDYZHG-JOCHJYFZSA-N 454.504 3.299 0 40 JGAB COc1cccc([C@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)c1 67316613 UINVGAHVQKMHDH-HNNXBMFYSA-N 455.942 3.293 0 40 JGAB CCS(=O)(=O)C(Br)(Br)[C@H](O)c1ccc(Br)cc1 96520866 TUYGASUTKZSBCI-SECBINFHSA-N 450.974 3.361 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1 103273518 ZOWHHZHBWFMLPQ-OYRHEFFESA-N 481.574 3.384 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccccc1OC 104757728 XQWVDVLECYLMAF-UHFFFAOYSA-N 454.570 3.069 0 40 JGAB O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 143198326 XNTDXEVKPQUSSA-HXAGEGRHSA-N 460.438 3.220 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3C)cc2)CC1 222770771 VMSLOFZZVPEAEJ-UHFFFAOYSA-N 474.579 3.294 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222963465 ILMHOKKGOZZOEE-GOSISDBHSA-N 480.030 3.440 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)s1 223391817 BELSTJNLEDUMOV-UHFFFAOYSA-N 473.580 3.428 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1 223699244 NXILGBHIXAFFAT-RTWAWAEBSA-N 450.520 3.106 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223860833 VWWDYDDWDOYJOC-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB C[C@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)C1 223877066 WQPFDDVIXQFSQU-LBPRGKRZSA-N 492.454 3.498 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224507902 RRVKJUZNEYDMLW-HXUWFJFHSA-N 463.578 3.295 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224547940 JFGWKIQMWWKYFB-QFIPXVFZSA-N 499.633 3.191 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224696798 OKZXSECAWNTCOO-OAQYLSRUSA-N 473.639 3.485 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1N1C(=O)CCC1=O 224932288 RWYWHUCCENNXIS-UHFFFAOYSA-N 485.562 3.166 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225124089 ZEUNJYCMVACZHB-WOJBJXKFSA-N 499.633 3.252 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225663140 HDSGLWICOABVHP-SFHVURJKSA-N 480.030 3.296 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225714382 PUXZLRDXCSZQLS-UHFFFAOYSA-N 466.537 3.249 0 40 JGAB CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc(Cl)cc1 226048590 XMACCOSCDYPISY-UHFFFAOYSA-N 480.015 3.044 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260907816 XDEJRVZVKBLNDT-GOSISDBHSA-N 480.030 3.356 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)N1CCOCC1 408597962 WZTZRJJZIZHGLK-ZDUSSCGKSA-N 459.351 3.420 0 40 JGAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)C1 408614798 IDNSXFPNENPYLF-QGZVFWFLSA-N 473.957 3.172 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@@H]2C1 408646041 VJURQQXYHNMCTQ-WTIAFYNJSA-N 458.514 3.486 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671461 YDSIQXITTJCGSK-DUZVJDNUSA-N 454.567 3.349 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cccc([C@@]5(C)NC(=O)NC5=O)c4)cc3C2=O)c1 512307889 CKXRWYLJDNCEML-HHHXNRCGSA-N 482.496 3.411 0 40 JGAB O=C(Nc1cccc(NC(=O)c2ccncc2)c1)C(=O)N1CCC(C(=O)N2CCc3ccccc32)CC1 518872826 BQDHDPWFSUVJAJ-UHFFFAOYSA-N 497.555 3.100 0 40 JGAB COc1ccc([C@@H](CC(=O)Nc2ccc(CC(=O)O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524731382 VNLXGGAXXSQLGP-GOSISDBHSA-N 497.500 3.467 0 40 JGAB biogenic COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1ccnc1C 585281051 DNWUREFLAXUUAB-HHHXNRCGSA-N 499.583 3.369 0 40 JGAB COC(=O)C[C@H](c1cc2cc(C)cc(C)c2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404471 OGLNVUMYJWPMCU-LJQANCHMSA-N 476.533 3.394 0 40 JGAB biogenic CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)c2ccc(CN)cc2)CC1 643556077 FCEQIRGCDJWSTR-UHFFFAOYSA-N 493.073 3.321 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)c1ccccc1)CC2 1549167244 MWNUGMKQDIKJGM-HSZRJFAPSA-N 481.618 3.090 0 40 JGAB Cc1cc(S(=O)(=O)N2CCC[C@@]3(CCCN(CC(=O)N4CCCC4)C3)C2)c(C)cc1Cl 2056224322 XJASJOJXANARPU-HSZRJFAPSA-N 468.063 3.446 0 40 JGAB O=C(Nc1ccc(F)c(F)c1)N[C@@H]1C[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1c1cnc(-c2ccccc2)[nH]1 2332241816 MZUOCCSDARYQHF-ZHODDXKCSA-N 481.503 3.288 0 40 JGAB O=C(O)CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 3067568 AXOLEEPROWWRCJ-FMIVXFBMSA-N 486.116 3.166 0 40 JGAB O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2N1 3221679 WEPSZPRCXZEQTC-KPKJPENVSA-N 498.557 3.022 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(OC)cc1OC)n2C 6346250 BWGSUQHEFDXJSE-UHFFFAOYSA-N 474.583 3.192 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cccs1 6488030 XLUCEJDGGOAQFF-QGCWPSNUSA-N 488.974 3.242 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1 6599874 SXWVKLOIAGRWNC-UHFFFAOYSA-N 455.536 3.341 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC)cc1 8763266 QTVUBMPENQDNMY-AEGQMURFSA-N 450.516 3.065 0 40 JGAB CSCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O 8877416 SVCWLYSJJHTXOF-HNNXBMFYSA-N 463.552 3.215 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)cc2)cc1 8924056 YLJWMMZYAHLKHW-LJQANCHMSA-N 497.525 3.130 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccs1 8966313 ZQXCWHIERGSEAI-UHFFFAOYSA-N 458.561 3.027 0 40 JGAB CC(=O)Nc1ccc2c(c1)C[C@@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@H]1CCCCCN21 8995591 ZZLAZUDGXVUESH-GJZUVCINSA-N 460.534 3.215 0 40 JGAB COC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc(C(=O)OC)c1 9223651 YNXBSAYBPCYAHZ-UHFFFAOYSA-N 498.513 3.322 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1Cl 9438514 LPLKKPHICTVUCF-RLFYNMQTSA-N 459.008 3.468 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1 9441353 DIPGAHSEAISZOU-ZDUSSCGKSA-N 492.937 3.123 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)O[C@H](C)C2 9460301 HJLBFLDTRPROIE-SHACYNPGSA-N 469.563 3.029 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCCCC3)nc2n1 9613563 JYVCRFGQROIFGT-UHFFFAOYSA-N 497.625 3.158 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9664879 YETLCEAJEFOMHA-IBGZPJMESA-N 450.516 3.008 0 40 JGAB CCOc1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCC1 9796591 QIIKPVKYNNSFKL-UHFFFAOYSA-N 498.605 3.488 0 40 JGAB COc1ccc(CCN(C)C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1OC 10239233 DMCROULFMHZRAF-LJQANCHMSA-N 497.617 3.386 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1Cl 10272524 XDYAUXLPUVBBPG-DLBZAZTESA-N 481.818 3.299 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1 11046189 YQPPJGVQQOSQNT-UHFFFAOYSA-N 458.536 3.249 0 40 JGAB CCC[C@@H](NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 11456660 UBXBGNMPCFBBSJ-MRXNPFEDSA-N 469.611 3.074 0 40 JGAB CCOc1ccccc1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O 11666257 JFBRPKPBHMJSGJ-UHFFFAOYSA-N 497.602 3.456 0 40 JGAB CCn1c(=O)n(CCC(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)c2ccccc21 11705131 OVNUCLAZLZZIKY-UHFFFAOYSA-N 472.501 3.308 0 40 JGAB COc1ccc(-c2nc(CCNS(=O)(=O)c3ccc(OC)c(OC)c3)cs2)cc1OC 11758726 YTGROHRRRLRNIP-UHFFFAOYSA-N 464.565 3.366 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCCO5)cc1OC 12470260 WBKROVFZWHCQOH-UHFFFAOYSA-N 494.573 3.430 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)C1=O 12569312 UQRPIHCHMUSYFR-VWLOTQADSA-N 487.541 3.014 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)cc2)C[C@@H](C)O1 12912240 UDGYPYXTRPCBFP-ZOCZFRKYSA-N 498.020 3.310 0 40 JGAB CCC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)C1=O 13098358 MNRZCXQKBJCTIV-SANMLTNESA-N 498.649 3.321 0 40 JGAB Cc1ccc2cc(CN(CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499149 WBPQOQKOCZWLNZ-QHCPKHFHSA-N 464.570 3.354 0 40 JGAB O=S(=O)(Nc1ccc(I)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1 13585718 XJGJRLWYQNVVOZ-UHFFFAOYSA-N 488.328 3.131 0 40 JGAB CCn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1N1CCOCC1 14166082 OQEICYUODOLTHB-UHFFFAOYSA-N 472.640 3.243 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@@H](C)C(=O)N3CCCCCC3)nc2c1 14251634 WSJZCOWKQXDIKS-WMZOPIPTSA-N 473.595 3.245 0 40 JGAB CN(C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)[C@@H]1CCS(=O)(=O)C1 14877339 ASCZHXLEXAQOOM-CQSZACIVSA-N 477.391 3.053 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1 15449540 UZQMSVHBXMVJAO-GOSISDBHSA-N 457.914 3.256 0 40 JGAB O=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15743836 TXORZMFAVOFEGO-UHFFFAOYSA-N 458.527 3.472 0 40 JGAB CCOc1ccc(CCNC(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1OCC 16046646 LZFGJLVFDJKRCA-IBGZPJMESA-N 451.571 3.416 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(Br)cc1 16682355 KPCAIIGUCYCRIG-SQWSFHKJSA-N 499.386 3.266 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1S(=O)(=O)NC(C)C 18111583 HAELWGKGYZZMLR-UHFFFAOYSA-N 472.032 3.055 0 40 JGAB CCN1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19527967 SNKZIEBJWPZSNA-DEOSSOPVSA-N 475.572 3.046 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)cc1OC 20005340 PNLBZLHHEQHCBW-FQEVSTJZSA-N 458.511 3.371 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008059 PVIONGPVSCTNBQ-OAQYLSRUSA-N 456.495 3.141 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20013635 QUDLFQUJLDJJER-AWEZNQCLSA-N 455.374 3.346 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 20452497 BKUIOHKGABFSBU-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 22495500 LKYGPQMNVATLJE-NPUAEYQZSA-N 466.582 3.372 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)CC1 24031849 RYJMLQJQYRTEJJ-UHFFFAOYSA-N 451.474 3.328 0 40 JGAB CSc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(C)n1 26544325 XZUOLVWQJUTDRU-UHFFFAOYSA-N 476.668 3.206 0 40 JGAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c1 32676166 OTHGTHSEYZURTM-UHFFFAOYSA-N 458.946 3.094 0 40 JGAB C[C@@H]1CN([C@H](C)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C[C@@H](C)O1 32828514 SLQQKIIYWAWCAY-OZQHCQBDSA-N 468.623 3.184 0 40 JGAB C[C@@H](OC[C@@H](O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 32900874 UJELUNAGJVLWIQ-UTKZUKDTSA-N 453.004 3.221 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 33169563 MSQGOYSIRBOXST-UHFFFAOYSA-N 451.527 3.330 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 34864970 YQPWSLKRFSRWFJ-UHFFFAOYSA-N 466.003 3.219 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cccc(C(F)(F)F)c1 36440975 NJSOFLRZYOJCKP-OAHLLOKOSA-N 455.502 3.133 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)Cn4c(C)cc5ccccc54)CC3)cccc2c1 46621434 VGJHGIBWKYBOGZ-UHFFFAOYSA-N 462.575 3.339 0 40 JGAB CC(C)N(C[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1)C(=O)OC(C)(C)C 48236156 PJRDCVRTHDJEMT-GOSISDBHSA-N 467.632 3.435 0 40 JGAB CCN(CC)C(=O)c1ccc[n+](Cc2ccccc2C[n+]2cccc(C(=O)N(CC)CC)c2)c1 51330903 NAUYHIHJWPJVIW-UHFFFAOYSA-N 460.622 3.322 0 40 JGAB O=S(=O)(NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2 56946357 CKRYEHHWRCYSHY-OAQYLSRUSA-N 487.553 3.032 0 40 JGAB COCCn1c(NC(=O)CCn2ccc3ccccc32)c(NCc2ccccc2)c(O)nc1=O 58217971 DVHSZQMSHALKDC-UHFFFAOYSA-N 461.522 3.191 0 40 JGAB COc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 68713357 ZZHDJUFEAPQCHC-HHHXNRCGSA-N 475.497 3.353 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)NCC1CCN(c2nc3ccccc3s2)CC1 70923732 WZEYBYBMSWWXNX-UHFFFAOYSA-N 451.595 3.339 0 40 JGAB O=C(c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1)N1CCN(c2ccc(F)cc2)CC1 71768215 JSLGHFACOMVNHJ-UHFFFAOYSA-N 459.485 3.296 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 91297636 BHTRKEVKTKCXOH-KZJZQOMPSA-N 499.714 3.397 0 40 JGAB COC(=O)[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccc(OCc2ccccc2)c(OC)c1 105266674 DQRLATNPTFNAIS-CNNODRBYSA-N 455.507 3.496 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136918675 XUZQJTFOHGPVPY-OWCLPIDISA-N 466.513 3.092 0 40 JGAB biogenic CCOC[C@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218186461 VCBBVBPZHIMCGZ-CMKODMSKSA-N 453.969 3.317 0 40 JGAB CCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1Cl 223136807 BJCQGWHALGIWOU-UHFFFAOYSA-N 451.976 3.236 0 40 JGAB CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)s1 223168904 YMMGSTGNQYZIFB-UHFFFAOYSA-N 491.458 3.203 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223230616 ZHMVIXNUUMNMNW-OAQYLSRUSA-N 477.602 3.269 0 40 JGAB CCCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1 223938616 HELXIZTZMIJRIB-CYBMUJFWSA-N 456.615 3.088 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 225152397 NGFUVKZLXGBKRB-AWEZNQCLSA-N 491.591 3.208 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225505183 CXSBWQXNABEMMX-FQEVSTJZSA-N 473.639 3.265 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 225800464 DFDFSKFEQUFDML-KRWDZBQOSA-N 481.014 3.368 0 40 JGAB CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1 225969107 SEKLPCVDFIEWSZ-QHCPKHFHSA-N 479.558 3.172 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253609704 AWDRATDZQPNJFN-SXJLXDQZSA-N 499.714 3.397 0 40 JGAB COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2ccnc(-c3cnn(C)c3)c2)cc1 257208172 BLAUSGAJUMRVIF-IEZKXTBUSA-N 473.577 3.375 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)[C@H]3C[C@H]21 257288501 PUKHOBBDNGCPCF-MXKPZRPRSA-N 453.491 3.388 0 40 JGAB Cn1c(=O)n(CC(=O)N2CCC[C@@]3(C[C@@H](Oc4ccccc4Cl)CO3)C2)c2ccccc21 257327036 WZPROUOFXRWAIO-MZNJEOGPSA-N 455.942 3.223 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408643735 RJZRJIGVPFTRJQ-QCWJHFFHSA-N 458.514 3.489 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408656812 JGQQCCFBOZCWSP-YJPCQTTLSA-N 452.551 3.125 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccccc1Cl 408835295 YHISAMYVONFMRE-JAORQVBISA-N 484.961 3.166 0 40 JGAB Cc1nc(S/C(=C\c2cc(Br)c(O)c(I)c2)C(=O)O)n[nH]1 409196024 YGXDYLPAPWMMQP-WTKPLQERSA-N 482.097 3.404 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC 409203722 YLJZBNKRLAKVAK-KGENOOAVSA-N 483.546 3.215 0 40 JGAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409360034 OFZXTZWOBMQPQN-UHFFFAOYSA-N 487.969 3.399 0 40 JGAB NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)C[C@@H]3C(=O)Nc4c(F)cccc43)cc2)cc1 1542972064 WBSWTPVXXUYONQ-SFHVURJKSA-N 455.467 3.330 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1cc(F)cc(F)c1)C2 1549168055 SQZRNYGYLIYQNN-QFIPXVFZSA-N 467.516 3.430 0 40 JGAB CN(C(=O)c1cccc2c1OC[C@@H](O)[C@@H](O)CCN(Cc1ccccn1)CCCCC2)C1CCC1 1615118493 FYBALPHDPVUUBI-IZZNHLLZSA-N 481.637 3.425 0 40 JGAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NC[C@H]2CCCO2)cc1 891381 XIJLRMFZNHTUOH-OAQYLSRUSA-N 495.601 3.364 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)CCc5ccccc5)CC4)nc32)cc1 1324629 BSXZPLMIGYMGHP-UHFFFAOYSA-N 456.550 3.210 0 40 JGAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1cc2ccccc2oc1=O 3009052 ZGGNMGWOCUHOKX-UHFFFAOYSA-N 455.879 3.313 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2)n1 3315599 GKGRADICQAGTLZ-AOMKIAJQSA-N 492.623 3.031 0 40 JGAB CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1 3481677 MSDYZYOXZASDBQ-UHFFFAOYSA-N 450.944 3.334 0 40 JGAB CCCCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3492749 HIJNKFZYVVIVHN-UHFFFAOYSA-N 468.535 3.408 0 40 JGAB CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 4556809 KBDSLGBFQAGHBE-KQXDZXLGSA-N 470.518 3.137 0 40 JGAB biogenic,in-man COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc5c(c4)OCO5)ccc(=O)n2C3)cc1 5441286 IAAHJGMAVQNERK-QFBILLFUSA-N 487.512 3.097 0 40 JGAB biogenic,in-vitro CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462261 ANJJYPQQAKMYRT-IBGZPJMESA-N 483.594 3.414 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccccc2Cl)ccc1C 8693908 MERGMAAOEORKKI-UHFFFAOYSA-N 451.976 3.438 0 40 JGAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccccc2F)CC1 8721115 XCNSHHANIPKTLB-NDEPHWFRSA-N 486.547 3.164 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(NC(=O)c3cccs3)s2)cc1OC 8823008 WKIVQPRSPNDQSZ-UHFFFAOYSA-N 464.594 3.320 0 40 JGAB Cc1ccccc1C(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1 8829090 HXOXBDFOQFDUPZ-UHFFFAOYSA-N 470.489 3.311 0 40 JGAB aggregator O=C(Nc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 8883284 HJXDPUKHDGGAPE-UHFFFAOYSA-N 463.559 3.227 0 40 JGAB COc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2cccc(C)c2)cn1 9157415 OXMHXVQFMOHWFX-JOCHJYFZSA-N 464.547 3.408 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9376893 QKLPDSRARIOGBF-UHFFFAOYSA-N 484.607 3.190 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)c1 9469122 PFBWPJNDGWHSHK-JOCHJYFZSA-N 478.014 3.308 0 40 JGAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc2c(c1)OCCO2 9569480 YRIRQOUGTHAESV-UHFFFAOYSA-N 486.571 3.400 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2cc3c(cc12)CCC3 9669449 SWYZYEYMZKYSMN-UHFFFAOYSA-N 470.547 3.132 0 40 JGAB CCCn1c(COC(=O)c2ccc(C)c(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9748449 QWAGOWDDVVAOPX-UHFFFAOYSA-N 471.579 3.441 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)CC2)cc1 9981601 MSNZOCOWBNVDLX-JOCHJYFZSA-N 470.595 3.486 0 40 JGAB COc1cccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2cc(C)ccc2OC)c1 10300138 FBFGQIKRYWEAPO-UHFFFAOYSA-N 464.584 3.139 0 40 JGAB O=C(CSc1ccc(C(F)(F)F)cn1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 10398965 UCDXCNDLWJJTKU-ZDUSSCGKSA-N 450.529 3.470 0 40 JGAB Cc1ccccc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 10450140 XKMGQUUTYBGHPP-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB O=C(Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 12414501 TVSPMHMWEIHSAT-UHFFFAOYSA-N 465.916 3.304 0 40 JGAB CCc1ccccc1-n1c(SCC(=O)NC(=O)Nc2ccccc2F)nnc1N1CCOCC1 12516851 SEYRRGGSYIYRNA-UHFFFAOYSA-N 484.557 3.246 0 40 JGAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12680655 KZZBYGCXVMRCDS-UHFFFAOYSA-N 453.004 3.307 0 40 JGAB CNC(=O)NC(=O)[C@H](Sc1nnc(COc2ccccc2F)n1[C@H](C)COC)c1ccccc1 12743170 ODXZRJRODUEBLG-FOIQADDNSA-N 487.557 3.493 0 40 JGAB Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 12816583 JGRBBPWVUCNSRL-KRWDZBQOSA-N 467.957 3.161 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1 13002338 LPEAEMFCLHNTIT-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 13031566 ZLJWDZVTUTZKKB-UHFFFAOYSA-N 457.596 3.030 0 40 JGAB O=S(=O)(c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)nc1)N1CCCC1 13117438 OZWMRELNQWGCEB-UHFFFAOYSA-N 471.446 3.012 0 40 JGAB CC[C@@H](C(=O)NCc1ccccc1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502774 AXBLLOHXHJUJMU-QFIPXVFZSA-N 485.631 3.150 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13506355 CNLDLTUQPHEKFQ-OAQYLSRUSA-N 478.014 3.406 0 40 JGAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13508232 QLSIKMDDPSYRAF-JOCHJYFZSA-N 475.973 3.328 0 40 JGAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 13648173 XECKKFQLLUJETK-GOSISDBHSA-N 476.595 3.466 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 13729662 NDVWGWAQDJHHRO-CDLOMYRSSA-N 492.510 3.366 0 40 JGAB CC[C@]1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1 13749045 VZGCIEKBRKOJIN-RUZDIDTESA-N 498.653 3.062 0 40 JGAB COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(OC)c1 13881071 HTVNHYYHXZIBDV-JCMHNJIXSA-N 497.573 3.098 0 40 JGAB O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14202174 OIXGDOSJWASRQX-UHFFFAOYSA-N 476.499 3.390 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N)c1ccccc1 14244682 YXCFLCBEJVXSIO-OAHLLOKOSA-N 462.535 3.474 0 40 JGAB CCCNC(=O)[C@@H]1CN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 14246581 AORSZQGSASKMQJ-QHCPKHFHSA-N 468.513 3.320 0 40 JGAB CCCCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 14413547 JBIGHYVKLDVFID-UHFFFAOYSA-N 480.583 3.223 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccccc3Cl)[C@H]42)cc1 14945312 PXHFZQJWXPSKCD-KFUHUQEASA-N 450.878 3.440 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3-c3ccccc3)c2)CC1 15643335 PGLPGEVSPXFTBT-UHFFFAOYSA-N 463.559 3.459 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)c1 15672596 ZZUZLSZWROWREK-NSHGMRRFSA-N 498.605 3.219 0 40 JGAB biogenic,in-vitro COc1ccc(-c2nn3ccnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c3c2C=O)cc1 15829409 WQNWCMABDRFNSA-UHFFFAOYSA-N 471.517 3.268 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)cc1 15989153 IEBMDBGXQFLYAN-LIONHTAISA-N 478.508 3.407 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1 16124631 GVKTZTZNGWFRNP-UHFFFAOYSA-N 477.402 3.289 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc(C(=O)OC)c1 16167762 MFTJBVKHPONZTK-UHFFFAOYSA-N 497.500 3.025 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1 19527943 PPVMHMWJGCIVAO-QHCPKHFHSA-N 465.602 3.145 0 40 JGAB O=C(C[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817474 VFSATIXZFGSRGR-FQEVSTJZSA-N 487.482 3.304 0 40 JGAB O=S(=O)(NCCCOC[C@H]1CCCO1)c1cc(Br)ccc1Br 21699772 KSCMWSMVSSWCRJ-GFCCVEGCSA-N 457.184 3.076 0 40 JGAB CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1 22699011 FHBPTCDDEHZDPN-UHFFFAOYSA-N 475.061 3.275 0 40 JGAB O=C(Nc1cccc(-c2nnco2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 23075298 OWDRKMBCJSJBHB-UHFFFAOYSA-N 497.577 3.000 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cc2ccccc2o1 23934945 ATFSGGZRVLYQKT-MQNRADLISA-N 463.490 3.239 0 40 JGAB O=C(c1cccs1)N1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 23956530 SYZRSKSFRGTDNF-SANMLTNESA-N 474.586 3.153 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cccc(OC(F)(F)F)c1 24356736 QIIBXKPWVHXSTF-UHFFFAOYSA-N 459.446 3.193 0 40 JGAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)Nc1ccccc1C(F)(F)F 32738613 LZPBQBNMSQCWCX-UHFFFAOYSA-N 494.451 3.298 0 40 JGAB O=C(CN1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1)Nc1ccc(F)cc1 35413669 LHAPJROAUSYLQD-UHFFFAOYSA-N 478.553 3.082 0 40 JGAB CCc1ccccc1OCC(=O)Nc1nnc(SCc2cc(=O)n3oc(C)cc3n2)s1 35429457 ARVNOMDKNUSVCQ-UHFFFAOYSA-N 457.537 3.320 0 40 JGAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 36437917 JDGXDARIIQRTTA-MAUKXSAKSA-N 460.460 3.124 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 38755521 YRIVFKSIELTXNW-OAQYLSRUSA-N 458.580 3.476 0 40 JGAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc(OC)c1OC 40148905 JRKBOOJHURFBSU-UHFFFAOYSA-N 478.343 3.361 0 40 JGAB CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1 57671717 YZFSOXDFTYQHEU-QFIPXVFZSA-N 472.590 3.215 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)NCCc1ccc(Cl)cc1 67207280 UZMSFFPMNDTFTH-UHFFFAOYSA-N 497.960 3.014 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)cc1OC 67319868 MDIYFPKEFBTUOF-UHFFFAOYSA-N 472.611 3.260 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccccc3C)CC2)nc1N 71772001 NAYWQYOCQUOVII-UHFFFAOYSA-N 473.986 3.189 0 40 JGAB Cc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)CC2)cc1 72328332 OIAFBRSILNZEMU-LJQANCHMSA-N 462.015 3.398 0 40 JGAB CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 96514060 ASPLBWFDHPRVKE-QLPFJNHISA-N 467.547 3.096 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)c3ccccn3)[C@@H]4C2=O)c(C)c1 100443036 RQHOGDPJEYEWKI-VYOKSUKLSA-N 489.572 3.184 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)cc1 107812395 PNNPILDBJMSSJS-INIZCTEOSA-N 483.594 3.373 0 40 JGAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1cnc2ccccc2c1 113480880 NAQAXFPUGKNSRY-NVXWUHKLSA-N 450.589 3.472 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222530031 RXSNCTGETQVLCP-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223588072 LGBONIWQGPPXEE-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3cc(C(=O)OC)ccc3Cl)n2)cc1 223617436 XEOSLOASPWIGEL-UHFFFAOYSA-N 451.888 3.054 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c(OC)c1 223655520 UHNXMCKQAXASFJ-UHFFFAOYSA-N 455.536 3.094 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223708541 SENMAUFAWZAIFX-HSZRJFAPSA-N 487.666 3.380 0 40 JGAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223718861 ZBHAHWIUZTVSAA-LOSJGSFVSA-N 499.681 3.148 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2cccs2)no1 224144762 YZRKERMWKFSDIW-UHFFFAOYSA-N 490.607 3.182 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 224766977 SBFSTILTZMWNBD-IBGZPJMESA-N 459.612 3.152 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224823397 SAFJJOWYMDLOJD-SFHVURJKSA-N 480.030 3.358 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c1 225515589 LUGQGZRGFBHBQE-IBGZPJMESA-N 454.552 3.104 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225998876 HTPGNNLYELNPJW-DEOSSOPVSA-N 494.569 3.153 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 260895118 GXJBJRRVQXFSIH-MAUKXSAKSA-N 499.416 3.491 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260921123 STVWSCPZCWWZJA-LJQANCHMSA-N 477.602 3.090 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1 408557667 HFXCVKTUOLOAHH-JOCHJYFZSA-N 485.650 3.370 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408639329 FQMCKIZEBWLTCL-NXEUSJOTSA-N 462.477 3.320 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 408657155 GJTPFIGCBUCDCO-HSZRJFAPSA-N 485.496 3.034 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408659047 LSZZGWPCHKFKQK-RCCGRHISSA-N 480.520 3.449 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)c1 408663925 PCPNOBKXJYVSMR-YSGRDPCXSA-N 480.517 3.425 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409065799 NIZUMWJADWVSOC-ONDHQXCVSA-N 470.503 3.311 0 40 JGAB CCOC(=O)COc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OCC 409393786 SDRQRVDKDFDGSQ-MTJSOVHGSA-N 452.532 3.414 0 40 JGAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(S(=O)(=O)c4ccccc4)C[C@H]2N(C)C3=O)c1 514289619 MMEXKRMXANSJIV-VWNXMTODSA-N 464.543 3.268 0 40 JGAB biogenic,in-vitro O=C1NCCOCCCCC2(CCN(C(=O)CN3CCCCC3)CC2)COc2ccccc21 643571374 JGBQQWORCQXWDT-UHFFFAOYSA-N 457.615 3.090 0 40 JGAB CCOC(=O)CN1C(=O)[C@H](Sc2nc(-c3ccccc3OC)n[nH]2)CCc2ccccc21 684931 PPPUPIFWFMOYCC-LJQANCHMSA-N 452.536 3.484 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2nc3ccccc3n2C)cc1 922969 YYDILVRFJQKCET-UHFFFAOYSA-N 498.630 3.263 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1 2338288 OYRDZMKPAPEUBB-UHFFFAOYSA-N 470.898 3.279 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccnc1Cl 2621978 IXUCQZXINVOMGB-FMIVXFBMSA-N 477.970 3.495 0 40 JGAB Cc1ccc(C(=O)NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1 3307274 MUHDZLKDKKQTSL-JWGURIENSA-N 499.658 3.385 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC(=O)c4cccn4C)cc3)ccc12 3417313 RFPTUSRNJOLDHQ-UHFFFAOYSA-N 474.469 3.132 0 40 JGAB COc1cccc(OC)c1C(=O)N1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1 4355637 IBSWTYNOKDTXSU-UHFFFAOYSA-N 472.549 3.003 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c(F)c1 9209339 OEXBGLOVLQPKTK-UHFFFAOYSA-N 487.597 3.094 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CC2=O)cc1 9223273 QCAQXOIGCSZJMY-IBGZPJMESA-N 455.580 3.197 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C 9263743 WVDQMPBZMJUNAW-WMLDXEAASA-N 450.008 3.228 0 40 JGAB O=C(COc1ccc(Br)cc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9283696 HYKNCWLJUJPZFC-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB Cc1ccc(S(=O)(=O)c2ccc(-n3nc(C)c([C@]4(O)C(=O)Nc5ccc(F)cc54)c3N)cc2)cc1 9349236 MBWQPOKELCNABN-VWLOTQADSA-N 492.532 3.231 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519482 HJVRTNFBHLUJRZ-IBGZPJMESA-N 475.545 3.183 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1)S(C)(=O)=O 9633702 XNSHZQCQHDOYOC-UHFFFAOYSA-N 493.651 3.353 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2Cl)CC1 9956880 JLYKFRDDWKEZLD-OAHLLOKOSA-N 464.971 3.405 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)NCc1ccc(Cl)cc1)c(=O)n2Cc1ccccc1 10021780 FMEMPWMNFHUQAO-UHFFFAOYSA-N 479.968 3.034 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)c1 11293581 UDIDMPUQPYYOIQ-UHFFFAOYSA-N 475.548 3.101 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3cc(Cl)ccc3F)cc2)C[C@H](C)O1 11723946 XKITUTFTFZUCSQ-KBPBESRZSA-N 455.939 3.328 0 40 JGAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)NC(=O)NCCC1=CCCCC1 12532185 UYMOGKCDQACVOA-UHFFFAOYSA-N 452.433 3.315 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(-c2nnn[nH]2)cc1 12541707 IDSLKIPCXODGLL-UHFFFAOYSA-N 492.517 3.081 0 40 JGAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c2nccn2C)cc1 12630012 WKYQDUKHWPAENP-XMMPIXPASA-N 496.633 3.352 0 40 JGAB O=C(Cn1nnc(-c2ccccc2NC(=O)CCc2ccccc2)n1)Nc1ccc2c(c1)OCCO2 12638688 XHOAVAMQTGFLFF-UHFFFAOYSA-N 484.516 3.321 0 40 JGAB COc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCCCC1 12685105 GFAXBULOEIFJSJ-UHFFFAOYSA-N 457.552 3.249 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)CC2)cc1F 12980612 WWTTVNONDGRRPO-UHFFFAOYSA-N 470.932 3.300 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12 13085725 FIRNHPDGVOQFHJ-IAGOWNOFSA-N 480.594 3.475 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1 13141136 XLKBJRJSAKPJKL-UHFFFAOYSA-N 492.594 3.467 0 40 JGAB COc1ccccc1NC(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 13502722 WQQNEFNVLQZLRU-QGZVFWFLSA-N 451.479 3.479 0 40 JGAB O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cnn1-c1ccccc1 16733481 LAVUDMYXMCNUOA-UHFFFAOYSA-N 471.391 3.112 0 40 JGAB COc1ccccc1CCNC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 16993047 LXJHPDZNNXTVFZ-SFHVURJKSA-N 494.573 3.340 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 17823119 OUWMLJVYWZVGNW-KNQAVFIVSA-N 457.596 3.175 0 40 JGAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(OC)cc1 20457543 BOIVNRVBLPWRRV-HXUWFJFHSA-N 452.960 3.251 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(Cl)cc1 20637116 JQXGLQSUCRRGSF-UXHICEINSA-N 458.921 3.008 0 40 JGAB CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 21577600 DSBCTJYXIOZZFD-UHFFFAOYSA-N 481.043 3.382 0 40 JGAB Nc1nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)nc2sc3c(c12)CCCCC3 22000193 YIAOCYKMJXKCJP-LLVKDONJSA-N 465.626 3.195 0 40 JGAB COc1cccc(CC(=O)OCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)c1 22513278 XNJWBZSGCKZZMC-UHFFFAOYSA-N 474.579 3.373 0 40 JGAB COc1cc(CN(C(=S)NC(=O)c2ccccc2)C2CCCCC2)ccc1OCC(N)=O 22537605 GXFREQUMAUTEJY-UHFFFAOYSA-N 455.580 3.409 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(Cc2ccccc2)CC1 23679972 NJGNWOZPPXUVEI-FQEVSTJZSA-N 462.015 3.085 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 24658606 WPJOKVMGRGMCTA-FQEVSTJZSA-N 456.498 3.437 0 40 JGAB COc1ccc(CN(C)C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1F 24699977 PSBAPRBZDFHGHQ-UHFFFAOYSA-N 476.460 3.450 0 40 JGAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)N1CCN(Cc2cccs2)CC1 30961361 YLFUIKPHDQADNS-GOSISDBHSA-N 458.565 3.080 0 40 JGAB O=C(CSc1ccccn1)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 59474769 ZCLXJEQLTPUKPV-UHFFFAOYSA-N 460.606 3.373 0 40 JGAB COc1cccc(CNC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)c1OC 67208570 GEQPSIGJRSSQTO-UHFFFAOYSA-N 469.501 3.045 0 40 JGAB COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 95482822 JEERIPZKQZTPPQ-LJQANCHMSA-N 462.333 3.234 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222816872 RDGBOKFVCUPOEP-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 222842948 OGSXLQVEOSXNBR-CQSZACIVSA-N 456.615 3.113 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223030918 BBZGFYZXTFJFAU-HXUWFJFHSA-N 499.555 3.333 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c(OC)c1OC 223316792 QKDGXDHWNLHNOW-UHFFFAOYSA-N 464.584 3.192 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224191071 BTBSTPFZOYVYTH-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224244651 DQGAKODCNKUKNQ-QHCPKHFHSA-N 456.564 3.443 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224529487 QQCDBUVYICZHQK-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)sc2c1CCCC2 224541852 DEKGQNZMOAMULY-UHFFFAOYSA-N 478.577 3.318 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224545733 GDMRWZTZILWPPK-HSZRJFAPSA-N 473.639 3.195 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225147590 HJQJWJBYCKTVCZ-CYBMUJFWSA-N 454.574 3.112 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225371273 UYERINWTAZYOQD-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)COc3ccc(C)c(C)c3)s2)cc1 225601783 KXKZDNWKUCBYKS-INIZCTEOSA-N 460.581 3.461 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccccc1 225868414 XRULWUKKKLESDP-UHFFFAOYSA-N 451.961 3.110 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)C4CCCCC4)CC3)n2)[nH]n1 257234310 GSYWTEYSNUIQFW-UHFFFAOYSA-N 480.661 3.365 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4cccc(C(=O)O)c4)[C@@H]3C[C@H]21 257294393 QTXQLCICEFEWJJ-DBQGFPOUSA-N 452.507 3.421 0 40 JGAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408560073 BTVTUYWYVRWYCW-UHFFFAOYSA-N 477.901 3.396 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c(C)c1 408651003 CQVPMQLWJVYGMA-IBGZPJMESA-N 465.550 3.276 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)cc2)no1 408660499 LVKGGFQYJRFVOI-FCEUIQTBSA-N 487.512 3.852 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O 408663092 NNYBLUBBXIAKQM-IFMWEUBGSA-N 498.535 3.211 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)CC1 408700544 HRGGDPBFJDSLNI-FQEVSTJZSA-N 480.627 3.021 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1O 409090087 QKTSKJXGPPKFBE-VIZOYTHASA-N 460.284 3.003 0 40 JGAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCN3CCCC3)cc2)C1 585270386 CCDSVHHSKJDFSE-VWLOTQADSA-N 461.002 3.457 0 40 JGAB Cc1ncncc1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585284711 IETHTRSIVICISM-MHZLTWQESA-N 492.551 3.263 0 40 JGAB Cc1nc(C)n(CC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)n1 643563618 GMTCAORWSJJYDA-LJQANCHMSA-N 467.614 3.156 0 40 JGAB O=C(O)CCc1ccc2c(c1)CN(Cc1ccnc(N3CCCCC3)n1)CC(=O)NCCCCCO2 643572085 YZSMBDRWSRRZIG-UHFFFAOYSA-N 495.624 3.165 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CCC(=O)N2Cc2ccc(Cl)cc2)cc1 1775966366 AKILCTCNWCQJDA-LJQANCHMSA-N 458.898 3.190 0 40 JGAB Cc1c(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2159411 RRJVISVLULBUJE-FQEVSTJZSA-N 467.543 3.472 0 40 JGAB biogenic C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3315581 FQMMHFKLVBUUAM-HNNXBMFYSA-N 462.955 3.259 0 40 JGAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 4388596 IBKPXAHURYTIAY-DEOSSOPVSA-N 461.522 3.178 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 6227281 FRAZGBIRJVBYIO-JGZDWKDESA-N 494.594 3.249 0 40 JGAB CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 8720102 OLPFYUIISPPTTB-UHFFFAOYSA-N 450.370 3.021 0 40 JGAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1 8755643 UHMQUFWYTQLCHP-FQEVSTJZSA-N 470.620 3.273 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C 8771626 ODCNJDIOBWUOSD-UHFFFAOYSA-N 494.411 3.219 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)OCc3cc(=O)n4ccsc4n3)[nH]c(=O)c2c1C 8825036 JFIOJYXHKMWZOO-NSHDSACASA-N 462.578 3.036 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)sc2c1CCCCC2 8878977 BELWEAJUIMSHLJ-UHFFFAOYSA-N 483.546 3.155 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1=O 8900839 PVNFPYDTFLJXHM-VWLOTQADSA-N 493.516 3.295 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)C2)cc1 8924230 SHMXBPBVARAAJA-QFIPXVFZSA-N 496.633 3.274 0 40 JGAB CC(C)Oc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 8930437 MORVQCXXNBCWFB-UHFFFAOYSA-N 481.549 3.058 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1N1CCOCC1 9127159 ZMKFPGCROFAVEW-UHFFFAOYSA-N 465.575 3.353 0 40 JGAB Cc1nc2ccc(N[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2s1 9209275 MNEKAFQNTYLMGO-AWEZNQCLSA-N 460.581 3.065 0 40 JGAB COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3CCC(C(N)=O)CC3)c(C)c2O)cc1 9410860 LDGANKADQXYCPD-UHFFFAOYSA-N 450.539 3.342 0 40 JGAB Cc1ccc(NCC(=O)N2CC[C@H](C)Sc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9416068 YYEBOUWKLWGALN-SFHVURJKSA-N 475.636 3.345 0 40 JGAB CC(C)n1ncc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cnc21 9417600 SADDDEYRGOQAQP-UHFFFAOYSA-N 499.593 3.213 0 40 JGAB Cc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n1 9467933 WJSJFNPDCNKIBG-UHFFFAOYSA-N 484.578 3.282 0 40 JGAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1-c1ccccc1 9507254 WAOYFEHSPVBSJR-UHFFFAOYSA-N 471.608 3.481 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9512565 GLKFQUWPBFFPPS-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3Cc2cccc(Cl)c2)n(C)c1=O 9707493 SYNQTHJJHDOJAP-UHFFFAOYSA-N 469.332 3.165 0 40 JGAB CCOc1ccc(N2C(=O)C(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)cc1OCC 9728363 HZMYXFZSKKHUIX-UHFFFAOYSA-N 453.495 3.415 0 40 JGAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9806328 YWWCHWYKPXZGEL-OAQYLSRUSA-N 457.596 3.137 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2 9847297 HIIUAKNOGKBNGQ-OAHLLOKOSA-N 485.541 3.134 0 40 JGAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 12531511 SIMBBSRCMPWFKJ-OKILXGFUSA-N 470.624 3.308 0 40 JGAB Cc1ccccc1-n1ccnc1SCC(=O)N(C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C 12540193 XGECCXNLRMDWSN-IBGZPJMESA-N 487.651 3.104 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C2CC2)nc2ccccc12 12593644 XBNJQXPRBSETAS-UHFFFAOYSA-N 467.547 3.394 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NC[C@@H]1COc2ccccc2O1 12738967 IAJVNUJXXGQZJW-LJQANCHMSA-N 456.495 3.125 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2CCc3sccc3[C@H]2C2CC2)cc1 12795356 QTIVREXSVFMURI-HSZRJFAPSA-N 461.653 3.404 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12822337 HELVQRAAEPBMDX-QGZVFWFLSA-N 461.609 3.414 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c1 12915624 QLABZTWIHXLDSI-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 12929026 PPMKJYXQIPSYGJ-UHFFFAOYSA-N 481.347 3.145 0 40 JGAB CC(C)c1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1 13036795 KKBDBLPYPOGAPG-UHFFFAOYSA-N 457.538 3.062 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1ccc(Cl)cc1 13037975 POYVWQFFUHXBNO-UHFFFAOYSA-N 474.888 3.253 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 13040434 WQDPOVAUSFLPEO-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB CC(C)CCN(C(=O)COc1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13097172 XWMRZIJMAHBBSY-UHFFFAOYSA-N 470.957 3.279 0 40 JGAB O=C(COc1ccc(F)cc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13149447 XRLFAFDGNVZAMT-UHFFFAOYSA-N 457.321 3.390 0 40 JGAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)c(=O)[nH]c12 13496077 JQLBRHUJMSLHLA-QHCPKHFHSA-N 458.522 3.175 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc2)cc1 13579044 YGMZQVQXOPCHTC-WOJBJXKFSA-N 452.463 3.096 0 40 JGAB Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C 13679376 GRUKNCKQRRSIEH-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)[nH]c1=O 14669834 SDDILAGKBVJZTR-MOPGFXCFSA-N 497.640 3.475 0 40 JGAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 15913693 UYNVVPLUSLVGLU-OAQYLSRUSA-N 470.547 3.417 0 40 JGAB Cc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 16689733 ISHPLCHZZRFNKO-FQEVSTJZSA-N 461.559 3.131 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839053 MWHPENRLKAKANL-UHFFFAOYSA-N 487.535 3.457 0 40 JGAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 17961404 ORTSZWLGZXKHMR-MRXNPFEDSA-N 481.412 3.280 0 40 JGAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 19940682 ZEPADLLWURPNBF-XUZZJYLKSA-N 474.565 3.314 0 40 JGAB COc1ccc(CN(C)C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1OC 20039292 KWKZUSDZGYMGCD-UHFFFAOYSA-N 461.367 3.435 0 40 JGAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20104534 YDGDDRSZYNVCKJ-FQEVSTJZSA-N 462.568 3.129 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214125 GQKKAQHBGSDVTI-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB CC[C@H](c1nnnn1C(C)(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 22928264 QKGNPYONOANFMT-JOCHJYFZSA-N 481.645 3.172 0 40 JGAB CC(C)n1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3cccc(F)c3)nc12 23126114 UELGXKCHZVNMEU-UHFFFAOYSA-N 463.513 3.252 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCC1(N2CCOCC2)CCCCC1 23873084 CKUUCUXGZWICBF-UHFFFAOYSA-N 485.650 3.029 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccc(C)c(C)c2)nc1 24101871 MRTZIZMCCWIBRD-UHFFFAOYSA-N 460.581 3.219 0 40 JGAB NS(=O)(=O)c1ccc(OCCSc2nnc(N3CCCC3)n2-c2ccccc2Cl)cc1 24147039 VBFXXYVALIBBMT-UHFFFAOYSA-N 480.015 3.339 0 40 JGAB O=C(NCCN1CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110321 ATWDMTIDEMCSEK-KRWDZBQOSA-N 462.443 3.137 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc(C(=O)OC)c1 26115449 JLSOKMVYTHPNNB-UHFFFAOYSA-N 492.575 3.019 0 40 JGAB CC(C)[C@@H](CNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N(C)C 26305062 AASMRHXBMNJWFB-GOSISDBHSA-N 477.959 3.211 0 40 JGAB O=C(NCCOc1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1 32676048 DRWFXARSHWJHCL-UHFFFAOYSA-N 464.465 3.391 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C)c(Br)c1)c(=O)n2Cc1ccccc1 32945517 UOJUVZIALJFCAX-UHFFFAOYSA-N 496.365 3.138 0 40 JGAB O=C(NCc1ccncc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1 33302432 ACXZKRGHYDPKIS-UHFFFAOYSA-N 459.575 3.434 0 40 JGAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cccc(C)c3)c2=O)cc1OC 35396819 DMVJVIREQBBBRE-UHFFFAOYSA-N 470.547 3.262 0 40 JGAB Cn1ncc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)cc(C3CC3)nc21 36614707 PRGNTOUPNGSKMT-UHFFFAOYSA-N 483.941 3.342 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CC[C@@H](C)C2 37215203 KKPDFCXGPDXGIU-KDTSUJIPSA-N 494.635 3.374 0 40 JGAB Cc1cccc(N2CCN(CCNS(=O)(=O)c3ccc(Br)c(C)c3)CC2)c1 57628636 FYZZLUCRZBYWGP-UHFFFAOYSA-N 452.418 3.166 0 40 JGAB C[C@@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(Cl)cc1Cl 59417250 BRCKLADQMXKQPL-AWEZNQCLSA-N 482.389 3.305 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc(OC)c1OC 67217935 DKPBPQFTVDUFHB-UHFFFAOYSA-N 485.493 3.018 0 40 JGAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)c1C 67218475 XVWNABXUPAXBQS-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1OC 67219088 DOQZHUSWNFDSOC-UHFFFAOYSA-N 486.488 3.177 0 40 JGAB CC(C)[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)N1CCN(c2ncccn2)CC1 78253938 KUBYZZLIUKCPKQ-FQEVSTJZSA-N 494.669 3.212 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222951152 AXNZCKVBXFTROD-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223216836 RRTZGEKPUJUQQI-VWLOTQADSA-N 464.537 3.343 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3nc(-c4ccc(Cl)cc4)no3)ccc21 223334330 MWUKANDYJFNVNV-UHFFFAOYSA-N 458.927 3.168 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223708559 CIUWXHJLMKGPGB-FCHUYYIVSA-N 464.547 3.195 0 40 JGAB CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 225197529 MPHLYRJQMCYPNX-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB Cc1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(=O)n(-c2ccccc2)n1C 225706070 ZXADWSNUTFCENW-UHFFFAOYSA-N 458.565 3.243 0 40 JGAB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225882601 XHXSDWZOINUCGF-UHFFFAOYSA-N 484.647 3.395 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCCOc2cccc3ccccc23)Oc2ccc(Cl)cc21 260926492 IXUJERIUUFBMLZ-OAQYLSRUSA-N 460.939 3.215 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408665109 OFRKABFOIXNFEE-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 408753308 NUJYDQAFEKEWGD-DDYRAIOVSA-N 475.353 3.421 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409047295 OCGPBZXXCMLQQH-CXUHLZMHSA-N 474.311 3.354 0 40 JGAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 409230344 YJZKQEBRHVXHKI-UHFFFAOYSA-N 467.385 3.175 0 40 JGAB O=C(c1ccc(-n2cnnc2)cc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 510825226 NDJPDNKUKJLJIE-UHFFFAOYSA-N 483.454 3.294 0 40 JGAB COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524732076 WCKDNPPWIYDWEC-HXUWFJFHSA-N 465.502 3.313 0 40 JGAB biogenic CN1CCC(CC(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)CC1 643563984 QUEIEYAFKAUHBE-UHFFFAOYSA-N 471.642 3.336 0 40 JGAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCC(c2nnc3ccccn23)CC1 1548348661 PTGOLOKHSLEKQL-UHFFFAOYSA-N 459.550 3.031 0 40 JGAB Cc1cccnc1C(=O)N1CCC2(CC=CC[C@H]3COCC[C@H]3NC(=O)[C@@H](CC(C)C)NC2=O)CC1 2037819036 RZOUQNXAZGNLOJ-YTFSRNRJSA-N 496.652 3.015 0 40 JGAB CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccs3)c(=O)n21 2353357 PFMZFDLTERQYFR-LVSKKATPSA-N 454.573 3.259 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 2653065 VNWXXSMXGASBBC-UHFFFAOYSA-N 462.433 3.108 0 40 JGAB COc1ccc(NC(=S)N(CCCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 6136686 SYCXAWJLUDCPRG-UHFFFAOYSA-N 457.552 3.135 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@](=O)C3)cc1 6184125 XCRSCGHTVGQDFS-YTTGMZPUSA-N 490.582 3.057 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6281293 BDSFFCTYIHCTBJ-JOCHJYFZSA-N 491.527 3.465 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1 8670518 JWDMCIVENRVLOV-UHFFFAOYSA-N 490.969 3.188 0 40 JGAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 8678201 JQLYWEQGXZIEHD-QFIPXVFZSA-N 466.563 3.295 0 40 JGAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 8835502 CUGRCABFTKPMCW-UHFFFAOYSA-N 480.365 3.483 0 40 JGAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 9224671 LOEPCLIPALZMOK-UHFFFAOYSA-N 452.945 3.273 0 40 JGAB COc1cccc(NCc2nnc(S[C@@H](C)C(=O)N3CCNC3=O)n2C2CCCCC2)c1 9322091 BZNMEHCHBDWCDD-HNNXBMFYSA-N 458.588 3.436 0 40 JGAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1ccncc1 9376887 KXXFUCCPGMCLAZ-UHFFFAOYSA-N 460.445 3.207 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O 9448520 HFJBYNYOVAIIOV-GOSISDBHSA-N 492.561 3.181 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)ccc2c1 9493948 QVVGGDRCWHWUJA-MHZLTWQESA-N 488.544 3.091 0 40 JGAB O=c1oc(-c2ccc(F)cc2)nn1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 9670758 ZHCNEGNUEJZMBD-UHFFFAOYSA-N 457.815 3.489 0 40 JGAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Cc1ccc2c(c1)OCO2 9779835 OLNJVUWUSYYYSA-UHFFFAOYSA-N 451.445 3.341 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)NCc2ccccc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973986 WTQUNRQYDMZSPM-XZOQPEGZSA-N 475.497 3.455 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 10440718 QSHIJFZXLLNXNN-UHFFFAOYSA-N 482.514 3.078 0 40 JGAB O=C(Nc1nnc(-c2ccc(Br)s2)o1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 11695474 CDYGCEXLYZKBEW-VIFPVBQESA-N 489.398 3.414 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11906917 WLVVORFNIOPEDJ-IBGZPJMESA-N 454.552 3.237 0 40 JGAB Cc1cc(NC(=O)[C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)ccc1Br 12414579 KHSURIXLLNUJLP-AWEZNQCLSA-N 464.263 3.445 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12481021 WTTNREPYTJSQDI-MRXNPFEDSA-N 468.508 3.094 0 40 JGAB COc1ccc(CN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)[C@H](C)Cc2cccs2)cc1 12771706 WWJYJMBUMOBZLH-QGZVFWFLSA-N 471.604 3.214 0 40 JGAB O=C(NOCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12774645 HPBUIEVPHKYRMO-INIZCTEOSA-N 453.358 3.098 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12860627 UGUDARKRHDQJMI-HNNXBMFYSA-N 465.978 3.301 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 12925388 PPWBCGXDGXVBCJ-KQLYMOGASA-N 454.523 3.125 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2nc(-c3cccs3)oc2=O)c1 12973107 OFDPLBMBQSGVIE-UHFFFAOYSA-N 470.532 3.029 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nc3ccc(I)cc3)c(C)n2n1 12973433 AAZGKSIFRZMZCJ-UHFFFAOYSA-N 453.309 3.249 0 40 JGAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036765 OHFRSKOGWXLKNU-UHFFFAOYSA-N 453.428 3.192 0 40 JGAB COc1ccc2cc(CN(C)C(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)ccc2c1 13121116 PPHCPTIZOXAOBE-UHFFFAOYSA-N 476.562 3.375 0 40 JGAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)nnc1C1CC1 13126085 BTOFKWJZBHTKGI-UHFFFAOYSA-N 493.655 3.480 0 40 JGAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC[C@@H]4CCCO4)c3N2)cc1OC 13127857 BSGKMTJSQLLOLN-JCKWVBRZSA-N 454.449 3.469 0 40 JGAB CCOc1ccccc1CCCNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 13668722 ZMEUPLWLRYPPPJ-UHFFFAOYSA-N 462.568 3.109 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)C1=O 14182923 JCXITHXIXUQTBG-RUZDIDTESA-N 490.589 3.211 0 40 JGAB COc1cccc(CN(C(=O)CSc2nc(N)nc(N)n2)C23CC4CC(CC(C4)C2)C3)c1 16050600 GUOHQCHFPQYIDU-UHFFFAOYSA-N 454.600 3.134 0 40 JGAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN5CCC[C@@H]5C4)c3N2)cc1OC 19840868 LRWRAZXGNVOFJN-MDYRTPRTSA-N 479.503 3.481 0 40 JGAB CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc2C1 20084198 MSVQJNHNPBTOCA-QFIPXVFZSA-N 458.522 3.146 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 22229019 SQMQOYQMEIWCCE-UHFFFAOYSA-N 470.378 3.075 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 22739483 RDEGZMIFZYQBJN-PZHBDVNGSA-N 482.558 3.189 0 40 JGAB CCN(CC)C[C@H](CNC1=NS(=O)(=O)c2ccccc21)OC(=O)c1ccccc1Br 22753093 CCOCKZMDABCWEU-HNNXBMFYSA-N 494.411 3.055 0 40 JGAB C[C@H]1CCc2c(sc3ncn(CC(=O)Nc4cc(Cl)ccc4-n4cncn4)c(=O)c23)C1 22985089 ZGEHAUGTVQTIHA-LBPRGKRZSA-N 454.943 3.456 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2(c3cccc(Cl)c3)CCC2)CC1 26611121 SCTUPSJNXJMWPE-UHFFFAOYSA-N 451.976 3.290 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@@H]1c1ccc(OC)cc1 32721540 PNPNCNITDLHDOI-OFNKIYASSA-N 469.607 3.431 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)c2O1 35125581 BIEHAQUSONLNAA-WOJGMQOQSA-N 453.520 3.027 0 40 JGAB O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 35802658 HGRHCVKYWPUJJT-LJAQVGFWSA-N 494.551 3.104 0 40 JGAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1 38752425 AMVAEOQYMMRHAH-IBGZPJMESA-N 457.596 3.192 0 40 JGAB COc1cccc([C@H](CNC(=O)c2cnn(-c3ccc(OC)nn3)c2C(F)(F)F)N2CCCC2)c1 40051389 QQVVYWVWGPNWOW-SFHVURJKSA-N 490.486 3.265 0 40 JGAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1 49421551 PVNYQIBQUSYQJV-UHFFFAOYSA-N 468.531 3.016 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478454 DJPMOIXJYBNFNZ-VWLOTQADSA-N 478.593 3.251 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)c1 57489999 ISJOUCLOVWSSSR-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3cccc(C(F)(F)F)c3)s2)CC1 70634925 YHMGPQSZJKIMDV-UHFFFAOYSA-N 480.559 3.459 0 40 JGAB O=C(NC[C@]1(O)CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 90611608 WQLUEWXLGLCETE-MHZLTWQESA-N 489.597 3.316 0 40 JGAB Cc1c(C(=O)N2CCN(CCNC(=O)c3ccccc3F)CC2)cnn1-c1cccc(Cl)c1 97001681 BAYDPHSPVFGXFC-UHFFFAOYSA-N 469.948 3.161 0 40 JGAB Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100809044 NKEJOXFMFFHAFJ-WRRVINCMSA-N 469.537 3.385 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc2C)cc1 101995172 YAMUCLUFYZJDMQ-OYRHEFFESA-N 497.573 3.084 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1 210816149 JRJKZSWKKYDMPA-WOJGMQOQSA-N 458.492 3.483 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222687552 COHVQJTYVVRJTD-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223150883 ZEUHCZKZPKNGAV-OAQYLSRUSA-N 477.602 3.314 0 40 JGAB O=C(NCCOCc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224003292 OCWMUVPNWRWOPN-UHFFFAOYSA-N 493.629 3.140 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)Cc1ccccc1Cl 224360114 DEHHXOVFYGIQOF-UHFFFAOYSA-N 469.350 3.121 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224716852 OYURDEFZOPETBP-SFHVURJKSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccccc2)cc1 225030598 MTCAMAZUYXMQCM-UHFFFAOYSA-N 483.571 3.443 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225050262 OKMFIJIVYIMXEQ-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB Cc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1 225556060 SUGVQUCMAYVXGG-QGZVFWFLSA-N 474.970 3.416 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc3C2)s1)c1ccc(Cl)cc1 225564710 OPCHDKLTQSCAGZ-UHFFFAOYSA-N 492.026 3.171 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 231616425 LTICWNYPCZIWQP-RWZIALJFSA-N 497.611 3.230 0 40 JGAB O=C1CO[C@@]2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)CN1c1ccc(F)cc1 257283135 OWWKBFIRPNSYLP-XMMPIXPASA-N 456.489 3.048 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3cc(C)ccc32)cc1 260905749 RZZCAILSYCBDAE-UQBPGWFLSA-N 494.569 3.216 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(Cl)c(Cl)c1 408590082 GYHXIRWACORNBZ-UHFFFAOYSA-N 473.378 3.365 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2)C1 408640777 JSDQCFIGLPNBML-BVFJQREESA-N 468.509 3.203 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1 408664072 NNYVGGUYNOABEV-MRXNPFEDSA-N 456.454 3.454 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 408671969 UQBNTQRFVSLUPN-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O 408921696 VEBFERAHQGRLBQ-KRWDZBQOSA-N 473.576 3.281 0 40 JGAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCN4CCCC4=O)c3)C2)cc1 585273485 RUQCXRYMNYBGMO-MHZLTWQESA-N 468.594 3.029 0 40 JGAB O=C1NCCNC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)c1cc(F)cc(F)c1)CC2 2037844220 PHDMAXPVUQMDHR-UHFFFAOYSA-N 483.515 3.072 0 40 JGAB CCOc1ccccc1CN1CCN(S(C)(=O)=O)CCCN(C(C)=O)c2ccccc2C1 2037901728 VDXPDUUCTMAILF-UHFFFAOYSA-N 459.612 3.106 0 40 JGAB CN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O 608032 GPUVGQIASQNZET-CCEZHUSRSA-N 461.499 3.280 0 40 JGAB in-man Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C 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JGAB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccccc3F)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 9158865 DMUBNBDPHCNFHH-RRFJBIMHSA-N 494.610 3.335 0 40 JGAB Cc1ccccc1C(=O)N[C@H](C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1)C(C)C 9223227 AYEGFDFRVROQJN-DVECYGJZSA-N 476.577 3.194 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C 9289773 MXFCNLAOHHGVBU-JTQLQIEISA-N 478.003 3.419 0 40 JGAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303324 XBGOZBVBFSPBEP-HNNXBMFYSA-N 467.551 3.384 0 40 JGAB O=C(NCc1nc(-c2ccccc2)no1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9426387 CNFHEZVAUVXARG-OAQYLSRUSA-N 462.531 3.359 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)O[C@@H](C)C2 9460303 HJLBFLDTRPROIE-BSEYFRJRSA-N 469.563 3.029 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccccn3)nc3ccccc23)c1 9469279 YHIASGAAZVFUDI-UHFFFAOYSA-N 490.541 3.343 0 40 JGAB Cc1ccc(-n2c(SCc3cc(=O)n4c(C)csc4n3)nnc2N2CCOCC2)cc1 9470723 GVODOUBMBGNLSX-UHFFFAOYSA-N 454.581 3.082 0 40 JGAB Cc1c(NC(=O)[C@@H](C)Sc2nnc([C@@H]3COc4ccccc4O3)o2)c(=O)n(-c2ccccc2)n1C 9537341 ZRENPHCZAUSYRT-BEFAXECRSA-N 493.545 3.499 0 40 JGAB Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)s1 9670163 VJRDUEFUOQABFG-UHFFFAOYSA-N 497.602 3.327 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)cs2)cc1 9957616 ZGTALHXZRHMRJZ-QGZVFWFLSA-N 487.603 3.351 0 40 JGAB CSc1ncccc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 11464487 AARDFKXHJOEAEU-OAHLLOKOSA-N 463.581 3.162 0 40 JGAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(S(=O)(=O)NCc2ccco2)cc1 11752386 YUBZYNQVYUJXSI-UHFFFAOYSA-N 471.516 3.391 0 40 JGAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1OC 11917392 KELLBUKXYFSSAE-LJQANCHMSA-N 470.547 3.497 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496750 KVDWHYVAMSHSBK-MSZDEVHKSA-N 460.461 3.050 0 40 JGAB Cn1c(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)nc2ccccc21 12507781 QTDPEALADYBFSR-UHFFFAOYSA-N 464.503 3.033 0 40 JGAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC)c(OC)c4)s3)CC2=O)cc1 13944290 UERXMIIXLUSTRE-AWEZNQCLSA-N 454.508 3.337 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14200394 XQGXMLPNZNSTBR-NRFANRHFSA-N 456.495 3.141 0 40 JGAB Cc1c(-c2ccccc2)sc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C(=O)N1CCOCC1 14389991 YNTXZRZVKSMCSF-OALUTQOASA-N 495.601 3.310 0 40 JGAB COc1cccc(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 14705602 IWXULFMNCRRIFV-UHFFFAOYSA-N 483.498 3.307 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)cc1C 16840204 SLTFIPFTMMBISY-UHFFFAOYSA-N 464.566 3.114 0 40 JGAB CN1CCN2c3ccccc3C[C@]3(C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N=C3O)[C@@H]2C1 16974097 WCENQFFHLMJQPZ-AVRDEDQJSA-N 458.440 3.492 0 40 JGAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc32)cc1 17307736 KTRKBMKRKMLGFY-UHFFFAOYSA-N 453.524 3.331 0 40 JGAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCCCN1CCOCC1 19346357 YVVYWDQBNUGIRF-UHFFFAOYSA-N 498.527 3.212 0 40 JGAB COc1ccc([C@H](CC(=O)Nc2ccc(C(N)=O)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936103 DCECZZREHFKBSN-QFIPXVFZSA-N 467.547 3.185 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1 20048673 UPUKHQUUUNFHOF-KRWDZBQOSA-N 456.568 3.050 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2cccc(-n3cnnn3)c2)cc1 22899409 HUIKJRQFVDRVQC-DEOSSOPVSA-N 454.490 3.428 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=S)NCCc2ccc(OC)cc2)CC1 24115859 VKSRSNSDDRJXHM-NRFANRHFSA-N 462.015 3.298 0 40 JGAB C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)N(C)Cc1cccc(F)c1 25149793 RYPJNRHVBPEPBO-GFCCVEGCSA-N 469.542 3.383 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1 32638803 ZEPMQYIEUUZNSF-NTCAYCPXSA-N 456.564 3.124 0 40 JGAB O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 32678992 JMKJDDMGZDVSAP-UHFFFAOYSA-N 497.436 3.073 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(I)c1 32958642 WTSZOCMIEIXWAJ-MRXNPFEDSA-N 458.321 3.233 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32964675 URPQSWXXSZCAHF-LJQANCHMSA-N 455.580 3.352 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2=O)cc1 33423026 DAFNBUIJKUOCAA-AATZCTEQSA-N 475.567 3.247 0 40 JGAB Cc1ccc([C@@H](NC(=O)CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c2cccs2)cc1 36390888 BJWLSTGTBUQSSS-QMHKHESXSA-N 455.605 3.361 0 40 JGAB C[C@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1ccccn1 36638590 YSENZUBWDDICMJ-AWEZNQCLSA-N 466.494 3.354 0 40 JGAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCOCC3)nc2c1=O)c1ccccc1 36685839 SZJCGPXLRMMKJA-UHFFFAOYSA-N 450.495 3.379 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCc2cccc(CN3CCCC3=O)c2)cc1 40089476 POAKBHBJVNTRSE-HSZRJFAPSA-N 471.623 3.127 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccccc1 40391277 RCMPPBNJNZSADB-UHFFFAOYSA-N 460.881 3.290 0 40 JGAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)C5CCCCC5)CC4)nc3s2)cc1 41077522 VEVLJOAASRKLKV-UHFFFAOYSA-N 451.596 3.351 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 57472960 MRJQKNGAKMTZGT-UHFFFAOYSA-N 463.921 3.190 0 40 JGAB CCCNC(=O)[C@@H](C)NC(=O)Nc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1 58369255 RBGCGQSIRHDUND-MRXNPFEDSA-N 476.574 3.279 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccc(Cl)cc1 67207251 SRRRFIJHFAYVEM-UHFFFAOYSA-N 469.906 3.294 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1 67218089 KEASNKAVYNWXNA-UHFFFAOYSA-N 469.906 3.293 0 40 JGAB O=C(O)[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1cccc(Br)c1 71980629 UJXCBZCCAOFJDZ-LJQANCHMSA-N 459.340 3.367 0 40 JGAB COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)sc1CCc1ccccc1 96220941 XBLRWGORGBRMBJ-SFHVURJKSA-N 492.557 3.184 0 40 JGAB biogenic Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4[C@H]23)cc1 100564989 IVWWHGYUROBTMI-XTTPAUDPSA-N 452.510 3.277 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](Nc3cccc(S(=O)(=O)Nc4ccccc4OC)c3)C2=O)cc1 103081219 SVCIWCWLKKKTAW-OAQYLSRUSA-N 481.530 3.249 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222942692 UXJAQDTUCPBDCW-GOSISDBHSA-N 486.421 3.313 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223100232 NOTPCEBQEUGPQH-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223701946 YEKKCROAZCTATG-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1cccc(Br)c1 224673558 AMNJZJKFWOPVLT-UHFFFAOYSA-N 455.374 3.191 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1cccc(CN2CCOCC2)c1 224719504 YPANUGPEXIBDET-UHFFFAOYSA-N 493.629 3.415 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 225001881 YRKYWAGXZRQUFM-AWEZNQCLSA-N 464.494 3.136 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225121188 LUXVGBHGPMQSMO-LEWJYISDSA-N 473.639 3.256 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccccc4C)no3)CC2)cc1 225483850 AFVKWKSJDKUJPI-UHFFFAOYSA-N 454.552 3.071 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 257239161 HOEMUINNPWTIFM-DORSAVSOSA-N 477.561 3.317 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NC[C@H]1COc2ccccc2O1 260907936 ULXARDMLTDVIDI-IBGZPJMESA-N 452.532 3.223 0 40 JGAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c(OC)c1 408586289 BALGQDXMKSVESB-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCOC)cc2Cl)cc1 408636738 UPNRWOSKXMWQCE-UHFFFAOYSA-N 498.985 3.239 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1Cl 409392576 RPSHMLKAOIPAIR-CQSZACIVSA-N 468.959 3.405 0 40 JGAB COc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549167133 LYQYLDPUNJEHGY-QHCPKHFHSA-N 479.552 3.299 0 40 JGAB COc1ccc(-c2coc3cc(OC(=O)[C@H](C)OC)cc(OC(=O)[C@H](C)OC)c3c2=O)cc1 2060999943 ALVMYXXPBJYWGL-KBPBESRZSA-N 456.447 3.349 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1OC 1288478 BHPRCGDGYYQMGT-OLROSQPISA-N 472.925 3.209 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1 2131653 MMKYMEZOBIWZRU-MGPUTAFESA-N 478.501 3.485 0 40 JGAB biogenic CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 2253174 OJUZQIFQAQGNKK-UHFFFAOYSA-N 451.371 3.409 0 40 JGAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccc(Cl)cc1 2620957 VOZASAGNSNNOKK-JOCHJYFZSA-N 483.977 3.132 0 40 JGAB O=C(COc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)N1CCOCC1 3628533 VOZFETCGHMCHIX-SANMLTNESA-N 493.585 3.239 0 40 JGAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 6075017 SAONORAHNJVYOS-IBGZPJMESA-N 481.578 3.136 0 40 JGAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 6134545 FAFKOPAJWCNCQW-FQEVSTJZSA-N 487.626 3.121 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(C)cc1 8425312 RKLUZWMOHURLOL-XOYGFPHKSA-N 476.554 3.032 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(SC(F)F)cc1 8735661 FFOHZUJPSWMZLP-UHFFFAOYSA-N 458.508 3.040 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl 8767191 RUBDCNXBSPCNKD-UHFFFAOYSA-N 495.805 3.378 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 8878734 YMPSYSVKJKPJOD-SFHVURJKSA-N 487.559 3.339 0 40 JGAB O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 8901409 YLASDVDLXZTXJM-UHFFFAOYSA-N 473.776 3.014 0 40 JGAB O=C(Nc1c(-c2ccccc2)nc2sccn12)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9056705 LQXDJENJTNLGFT-UHFFFAOYSA-N 468.560 3.336 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c2ccccc2O1 9204196 BNPXIWUOZIPKLU-ZJSXRUAMSA-N 458.518 3.279 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2)c1 9373306 BTBIPLXMSFHIDH-UHFFFAOYSA-N 462.502 3.228 0 40 JGAB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1C(N)=O 9390696 KMCRXVJQYMCMTA-UHFFFAOYSA-N 491.525 3.381 0 40 JGAB Cc1cc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)CC2)nc(C(C)C)n1 9413607 UCGHWMMKULKJDD-UHFFFAOYSA-N 493.637 3.335 0 40 JGAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2ccnc2)cc1 9466692 XGJLBYIPZZNTSZ-LJQANCHMSA-N 452.580 3.467 0 40 JGAB CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 9494991 QVTKOWCASVRAEH-UHFFFAOYSA-N 465.413 3.477 0 40 JGAB Cc1cc(C(=O)CSc2nnnn2C(C)C)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9609007 NTLNCGNJQPODMG-UHFFFAOYSA-N 465.583 3.434 0 40 JGAB CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1 9671207 NDXAMFKNAYCYOV-UHFFFAOYSA-N 477.030 3.131 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)N(C)C)cc1 9671772 ADNUVTVBWBLJMP-QHCPKHFHSA-N 471.579 3.108 0 40 JGAB COc1ccc([C@H](CNC(=O)CN(c2ccccc2C)S(C)(=O)=O)N2CCCCC2)cc1 9768061 IXXRTTXSMALFTN-QHCPKHFHSA-N 459.612 3.113 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)cc(C(=O)OCC)c1 9956001 CHZLBTQYUWJRAD-NRFANRHFSA-N 470.522 3.442 0 40 JGAB CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc2ccccc2c1=O 12528688 APQGPRXVXFEQSL-UHFFFAOYSA-N 486.619 3.322 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)[C@H]1CCS(=O)(=O)C1 12538198 KVICGKHIRLNYCM-HNNXBMFYSA-N 469.032 3.451 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc(N(C)C)cc3)CC2)cc1C 12553438 KPASRIAHPDQFOI-IBGZPJMESA-N 487.622 3.341 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc4nc(-c5ccccc5)cn34)CC2)cc1 12556577 KWOCVQHKLZKTQG-UHFFFAOYSA-N 480.615 3.447 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cccnc2SC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12689024 XKNVTJXZRWCFIM-QGZVFWFLSA-N 461.927 3.485 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 12771087 DOZGCHMGCRDNLQ-AREMUKBSSA-N 465.550 3.008 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N(Cc1ccccc1)Cc1ccco1 12796766 IKYIRSOVDMGMJB-UHFFFAOYSA-N 489.544 3.093 0 40 JGAB COc1ccc(/C=C/C(=O)NCC2(c3ccccc3)CCCC2)cc1S(=O)(=O)N1CCOCC1 12921215 IQYXRBOYTSVMNM-ZRDIBKRKSA-N 484.618 3.358 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NC12CC3CC(CC(C3)C1)C2 12978546 CSXOFBRXPSFMBY-UHFFFAOYSA-N 485.572 3.097 0 40 JGAB CCOC(=O)c1sc2nc(CSc3nc4ccccc4c(=O)n3CCOC)[nH]c(=O)c2c1C 13139662 CYULRQHPGJAXKP-UHFFFAOYSA-N 486.575 3.118 0 40 JGAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@@H]1c1ccc(Br)cc1 13372575 DAZUGCLDGIPVCF-WIRSXHRWSA-N 455.345 3.392 0 40 JGAB CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503232 ZLIXQYRTNJEOPP-UHFFFAOYSA-N 472.032 3.013 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716697 SKGVOTQGUPJXQX-QFIPXVFZSA-N 493.651 3.271 0 40 JGAB CC(=O)c1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 14305287 MFIYINMKTVRRSX-UHFFFAOYSA-N 463.456 3.070 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CCCN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 14399976 HWSSTEOXHKMSJN-UHFFFAOYSA-N 485.393 3.369 0 40 JGAB Cc1ccc(F)c(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019046 PMCNNHCTEIWJRD-CQSZACIVSA-N 455.515 3.480 0 40 JGAB O=C([C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1)N1CCOCC1 17665711 PPFYOZZCADUOMN-DENIHFKCSA-N 465.575 3.268 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c(Cl)c1 20023198 WOMICCQYQLWHKI-ZDUSSCGKSA-N 461.367 3.174 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20482909 HKWIEAPGOGWZMG-UHFFFAOYSA-N 495.439 3.495 0 40 JGAB Cc1ccc(CSCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 20493726 MDXUPMKHHOMNSE-IBGZPJMESA-N 455.001 3.225 0 40 JGAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1cccc2[nH]ccc12 20724353 SQBDPRFYSWHJST-CQSZACIVSA-N 458.440 3.086 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CCCN(C)S(=O)(=O)c1cccs1)O[C@H](C)C2 21404264 OESRCZIYWNEQDJ-OAHLLOKOSA-N 452.598 3.187 0 40 JGAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CNC(=O)c3ccc(Br)o3)n2)C1 22295308 ZKCGUKVIQGSHDI-VXGBXAGGSA-N 455.378 3.345 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)c1 22539878 PQDNHRUKRYWLOX-OAHLLOKOSA-N 450.532 3.121 0 40 JGAB Cc1cc(O)c([C@H](c2ccccn2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698299 FNSCJBMQGPABLE-VWLOTQADSA-N 457.534 3.205 0 40 JGAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)c1 22714913 XCJPXACMYIHXGG-RQLGBQGVSA-N 478.570 3.204 0 40 JGAB CN1CCN([C@H](CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)CC1 22798366 VGOMMDKGNYANMJ-XMMPIXPASA-N 479.602 3.349 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(Cl)ccc1O 24748222 JBASQSQYOWFCEX-UHFFFAOYSA-N 478.929 3.475 0 40 JGAB COc1cc(CN(C)C(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)ccc1OCc1ccccc1 25622308 BXSCDTBYPODTPK-UHFFFAOYSA-N 459.506 3.124 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H](c3ccccc3OC)c3nccn3C)CC2=O)cc1Cl 32842393 KVYOZSSOJJQCGV-WNSKOXEYSA-N 498.967 3.358 0 40 JGAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccn4)c(=O)n32)c1 33821589 DNUPNEIZDDSLFU-GOOXQAOHSA-N 482.565 3.278 0 40 JGAB O=C(COc1ccc(Br)cc1/C=C1/C(=O)NC(=S)N=C1O)Nc1ccc(F)cc1 35126104 VUNCZEKWPXJWLJ-UHFFFAOYSA-N 478.299 3.360 0 40 JGAB COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H](C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 37245955 GALSPACHYSGICK-CSFKVODNSA-N 452.544 3.371 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)c(OC)c1 44792405 FJCAJEJJWYJQOT-UHFFFAOYSA-N 470.503 3.236 0 40 JGAB CCCCCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952437 FUYRXYWWOLAAOR-UHFFFAOYSA-N 479.412 3.243 0 40 JGAB O=C(CNC1CCN(Cc2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 57457662 KXVFMIUCXNRCSM-UHFFFAOYSA-N 470.639 3.054 0 40 JGAB CCCS(=O)(=O)c1ccccc1C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 58162399 VHDBHWPBIYCDDW-FQEVSTJZSA-N 450.988 3.327 0 40 JGAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccccc4F)CC3)c2=O)c1C 67218481 IDQFHSRYYWMJJC-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1CCO 67300952 SWJMSERBROBUAA-UHFFFAOYSA-N 460.303 3.294 0 40 JGAB C[C@]1(OC(=O)c2ccccc2)[C@H](O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 95921588 NGOREDWQTFTUTC-IKAXQFJBSA-N 476.481 3.402 0 40 JGAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@@H](C)c5ccccc5)CC4)c3CO2)cc1 97943671 WRWGGTKEPCMMJF-MHECFPHRSA-N 489.576 3.288 0 40 JGAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100931206 UUBYEWIMGZRZKS-AEFFLSMTSA-N 456.296 3.055 0 40 JGAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccc(F)cc1)c1ccc(F)cc1 101332224 CUAMPSCLSMWVER-FQEVSTJZSA-N 496.417 3.372 0 40 JGAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)nnc2N2CCOCC2)cc1 102894493 IJFUFMLFZCXXJT-INIZCTEOSA-N 463.563 3.443 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)cc1 104283934 FNAKOOKHOQXUFX-RIZNVZOMSA-N 468.575 3.354 0 40 JGAB C[C@@]1(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)Cc2ccccc2C(=O)O1 105602336 URZLSOXRGFALIE-DEOSSOPVSA-N 466.925 3.206 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 106019691 YTMDHTPTSATCIP-FBAVSBLXSA-N 459.930 3.157 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1 139014386 XQZPURKZXBWJSG-YLJYHZDGSA-N 452.507 3.345 0 40 JGAB COc1ccc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)NC(C)C 222901408 YSXUFQCFKCAKLV-UHFFFAOYSA-N 476.986 3.425 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223101739 DVJICEAKIJOEDT-RTBURBONSA-N 477.602 3.232 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223126767 VTJGTQPMNOZRHI-NRFANRHFSA-N 487.666 3.462 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223858273 VYNIHXBUSDVZCV-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCC1(CC)C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc2O1 223897190 OLOOZONQNNXSBJ-JOCHJYFZSA-N 471.623 3.435 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc(Br)cc1 224765127 MYEAADPYMDXDHH-UHFFFAOYSA-N 480.428 3.127 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224766072 OTURQRCJQOFSOD-HSZRJFAPSA-N 491.629 3.334 0 40 JGAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 224978457 BDZWMMSEBYIRFD-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 225653971 WQQRXDFFDRMKGT-CQSZACIVSA-N 464.494 3.136 0 40 JGAB CN(c1ccc(OCC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1)S(C)(=O)=O 225854428 CCKIDGNCHSCSRI-UHFFFAOYSA-N 472.567 3.125 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)c1 226405732 NKXBKOFKMPXLPK-MYEXFBNDSA-N 498.535 3.211 0 40 JGAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 257224269 FBALUWFXEAYAQJ-QGZVFWFLSA-N 454.958 3.384 0 40 JGAB CN1CCO[C@@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cncc4ccccc34)C2)C1 257300322 RTVGJGHUXCOOPK-NEKDWFFYSA-N 459.590 3.196 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260974577 NBCCWPZKFRHIIB-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 261024763 WKMCNWHAKXPNDS-NHCUHLMSSA-N 487.666 3.390 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1 408603593 BVLWOUAESWCYEC-SFHVURJKSA-N 460.596 3.432 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408664911 PTJUPNGZWPLJRG-MXRFJIIXSA-N 490.556 3.209 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)c(OC)c1 408682870 KCFYVAJYSPWETM-IBGZPJMESA-N 476.533 3.498 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 409111194 BEWBMYIQAPMZCG-UHFFFAOYSA-N 483.546 3.496 0 40 JGAB O=C(c1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(CC1CCOCC1)C[C@@H]2c1ccccc1 585106586 BZKNUTMMNDOXSW-ZEQKJWHPSA-N 452.526 3.090 0 40 JGAB Cc1c(NC(=O)CN2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cnn1C 643588982 OOSGICOCNRIGOP-UHFFFAOYSA-N 467.614 3.061 0 40 JGAB CC(C)Oc1cccc(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)c1 2055785396 IRFKFJYMRMWFOD-VWLOTQADSA-N 451.571 3.074 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(Cl)cc1 687528 PYMVIFKPRDTHSO-UHFFFAOYSA-N 473.942 3.341 0 40 JGAB Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1cnccn1 922480 XPFJGCZIFXOFRA-XMMPIXPASA-N 460.582 3.394 0 40 JGAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(O)c(Br)c1Br 997400 AKVKNHSOACKJJS-GFCCVEGCSA-N 464.110 3.117 0 40 JGAB CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)n2C 2717263 OSQXEHMIAHROBM-GHVJWSGMSA-N 475.592 3.188 0 40 JGAB Cc1c(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 3215750 OJIKCOUWMXQZTD-UHFFFAOYSA-N 476.558 3.215 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(Oc2nc(OC)cc(OC)n2)cc1C 4106770 DMFAYRFWLQECLW-UHFFFAOYSA-N 459.480 3.182 0 40 JGAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC)C(=O)NC2CCCC2)cc1 6481034 KSBDUHZYDYIVFF-SFHVURJKSA-N 487.626 3.487 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(-c3ccccc3)nn2)CC1 8254127 MDPFLDXRKMNHIR-SMIHKQSGSA-N 486.620 3.013 0 40 JGAB biogenic,in-vitro O=C(O)CCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 8725698 AEACVJYPURNYHD-UHFFFAOYSA-N 468.487 3.486 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CCN(c4cccc(Cl)c4)C[C@@H]32)C1=O 8773674 CETDBKVENKARAE-LJQANCHMSA-N 473.360 3.282 0 40 JGAB C[C@]1(CSc2ccccc2C(=O)NCc2ccccc2CN2CCCCC2)NC(=O)NC1=O 8853264 YKHDKTHLYDHUJZ-RUZDIDTESA-N 466.607 3.293 0 40 JGAB COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8994653 XZEONKNQDBLIEM-UHFFFAOYSA-N 460.534 3.201 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(F)ccc3F)cc2)C1 9124941 LTUOMKMRTXFGSL-HUUCEWRRSA-N 466.506 3.427 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@H](c1ccccc1)c1cccs1 9208372 KACCOZMLHZQZFU-RCZVLFRGSA-N 477.586 3.080 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 9234075 LQCJAVIALHPXGS-PXNSSMCTSA-N 485.968 3.314 0 40 JGAB Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 9284021 JIYNINDUWVLXJW-UHFFFAOYSA-N 459.915 3.347 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(=O)O)c2)c(OC)c1 9376148 AGYLABBHBGBSPQ-UHFFFAOYSA-N 456.476 3.455 0 40 JGAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1 9391462 OVSKCHZXTWGKID-UHFFFAOYSA-N 498.630 3.302 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)[nH]c1=O 9513141 IDNOXPWATARAOG-UHFFFAOYSA-N 464.551 3.110 0 40 JGAB C[C@H](OC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)C(=O)Nc1ccc(Cl)cc1Cl 9545903 AEIFCMQBDCAKRI-JGRMJRGVSA-N 456.326 3.364 0 40 JGAB CCOc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1 9578710 RKUPOYWPQYSFIW-UHFFFAOYSA-N 494.552 3.365 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C(=O)OCC)C2 9639230 GJQJHJJNQSRFJI-UHFFFAOYSA-N 499.545 3.345 0 40 JGAB COc1ccc2nc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)[nH]c2c1 9662873 KQTQRKGGEMHFJL-UHFFFAOYSA-N 454.961 3.206 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1 9664021 JQXDMWAYXIIBER-KRWDZBQOSA-N 499.614 3.329 0 40 JGAB COc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)CC2)c1 9671832 CPXCNOYHUPJXIN-LJQANCHMSA-N 457.596 3.221 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](Nc1ccccc1)c1ccccc1 9712396 VUVCOBGRTSQKTN-QHCPKHFHSA-N 451.548 3.499 0 40 JGAB 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464.547 3.386 0 40 JGAB CCCn1cc(Cl)c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)n1 643557712 ZQBPCYFMUOWMOS-DEOSSOPVSA-N 474.989 3.079 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2ccnc2)Cc2ccc(Cl)cc21 643564998 BCGHKXUYSVDTIC-UHFFFAOYSA-N 476.021 3.049 0 40 JGAB COCC12CCCCN(C(=O)c3ccc(N)nc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574920 AMXFUZNHCKLCGU-UHFFFAOYSA-N 466.582 3.238 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CCCC[C@H]2C(=O)O)CC1 627359 GHNUGBRXHLTMCU-RBUKOAKNSA-N 465.550 3.487 0 40 JGAB COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc(OC)c1OC 1364077 FMAXLKZKIGSCJY-AWEZNQCLSA-N 477.514 3.470 0 40 JGAB O=C(CSc1ncccc1C(=O)NC[C@@H]1COc2ccccc2O1)Nc1ccc2c(c1)OCO2 2639731 AJSXOTTYNZUMII-MRXNPFEDSA-N 479.514 3.111 0 40 JGAB COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CCSc1ccc(Cl)cc1 3227725 KTJFBVLGNVBOPF-UHFFFAOYSA-N 471.000 3.490 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl 3379113 KTQMIKXOPSWFFE-UHFFFAOYSA-N 451.932 3.231 0 40 JGAB C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)C1 6283269 BMAARXAEVBPOJS-FYSMJZIKSA-N 490.539 3.295 0 40 JGAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 6551861 XXZFZXZEFYGFLM-ZJSXRUAMSA-N 461.518 3.079 0 40 JGAB CC[C@@H](C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 6631931 UTGZJQPCQATEFK-CQSZACIVSA-N 470.975 3.476 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6822074 HLJUBXXEVHUONQ-SFHVURJKSA-N 469.567 3.282 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccccc2)c1 6924476 JJXLXECUQZFILH-UHFFFAOYSA-N 454.548 3.258 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)cc1F 8824807 XZBJFCHOOSNYDR-VIFPVBQESA-N 467.277 3.120 0 40 JGAB O=C(CSc1ncccc1C(=O)Nc1ccnn1Cc1cccnc1)Nc1ccc2c(c1)OCO2 8826399 DSBKABXVALSNIK-UHFFFAOYSA-N 488.529 3.433 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC(=O)c3cccn3C)nnc2[C@@H](C)N2CCCCC2)cc1 8965700 VNCLHSIILWQBFH-QGZVFWFLSA-N 482.610 3.210 0 40 JGAB C[C@H]1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2S1 9366044 LQYNWROTRXBJMU-KRWDZBQOSA-N 462.593 3.004 0 40 JGAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9387045 BBOYVMIWYQJJGW-YADHBBJMSA-N 465.575 3.348 0 40 JGAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCO[C@H](C)C3)ccc2C)cc1Cl 9584158 QVKNHAYMUFOHOM-CQSZACIVSA-N 468.959 3.327 0 40 JGAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 9596592 YIQBCJMHZWGADL-UHFFFAOYSA-N 490.585 3.227 0 40 JGAB Cc1cc(C)n(CCCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)n1 9671427 FWMSDCFIYNMQIU-UHFFFAOYSA-N 452.580 3.067 0 40 JGAB COC(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 9703756 NAVJTEBPZUUNIH-NTUHNPAUSA-N 458.536 3.308 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1 10540387 OIFKARXHJYYQTF-UHFFFAOYSA-N 489.638 3.137 0 40 JGAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1c2ccccc2Oc2ccccc21 10797444 LKFREHXRHQSAHZ-UHFFFAOYSA-N 492.553 3.001 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1C(C)(C)C 11858134 XKOZRMMPNSENAM-UHFFFAOYSA-N 450.582 3.468 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O 12237712 LSZCTHXXCLYVCY-UHFFFAOYSA-N 451.870 3.051 0 40 JGAB COc1ccc(OC)c(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)c1 12296872 MULGKMMUOCAKQN-UHFFFAOYSA-N 468.506 3.068 0 40 JGAB biogenic O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12481269 XIMCELCHLKRTRP-PXDATVDWSA-N 479.556 3.378 0 40 JGAB CC(C)C[C@H](NC(N)=O)C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12542880 SWPJOCKCKSWRQF-ROUUACIJSA-N 460.918 3.237 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 12556454 WLNDUANGXMLEFZ-DEOSSOPVSA-N 472.655 3.387 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc(N2CCCC2)cc1 12607475 PUEXBMBNNXGIFC-UHFFFAOYSA-N 496.555 3.251 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc(-c2ccccc2Br)n[nH]1)[C@@H]1CCS(=O)(=O)C1 12786627 OGJSXFNTOYDZAN-CHWSQXEVSA-N 487.445 3.141 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN(c3ncccn3)C2)sc2c1CCCC2 12813585 HVNNIJNFGGUQDT-HOTGVXAUSA-N 486.594 3.380 0 40 JGAB O=C(COc1ccc(Cl)cc1Br)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12914871 SYYIVZVEGOCPMM-UHFFFAOYSA-N 487.803 3.156 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)CC2)cc1 12986861 WZTIKKUZGZKIKE-UHFFFAOYSA-N 482.581 3.345 0 40 JGAB COc1cc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc(OC)c1 13085614 CWHJTOHHUHPYQA-UHFFFAOYSA-N 494.577 3.054 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)nn1-c1ccccc1F 13164678 ADSCWPZWQHVQIW-UHFFFAOYSA-N 463.538 3.248 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5ccc(C(C)=O)cc5)o4)sc3nc2=O)cc1 13713054 WSZSPAZJGWAOOX-UCQKPKSFSA-N 485.521 3.121 0 40 JGAB CC[C@H](C(=O)NCCc1ccc(OC)c(OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714372 MXIFOPHSWWEJIP-GOSISDBHSA-N 454.976 3.261 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@@H](c3ccccc3)c3cccs3)CC2)cc1 14242147 PPAOQUDCGISDCG-VWLOTQADSA-N 497.642 3.163 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4cccs4)nn23)c(OC)c1 15783868 GHAUVGVKEMBVIK-UHFFFAOYSA-N 450.567 3.058 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(F)c(F)c2)c2sc3nc(CC)nn3c2O)CC1 16690248 ILOIAIZQVPXKOE-INIZCTEOSA-N 451.499 3.201 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)c1 16709813 MVNDAJWWQKEIFJ-IBGZPJMESA-N 496.054 3.394 0 40 JGAB CCOC(CNC(=O)c1cn(Cc2ccc(F)cc2)cc2c(=O)n(-c3ccccc3)nc1-2)OCC 17306875 PGTORKHYZKASDA-UHFFFAOYSA-N 478.524 3.455 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 17969064 LDBDYKFPRATNEH-UHFFFAOYSA-N 479.986 3.234 0 40 JGAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1 19235607 KCXTWFYRGCABSK-ZCYQVOJMSA-N 462.598 3.389 0 40 JGAB Cc1ccc(CSCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 20493727 MDXUPMKHHOMNSE-LJQANCHMSA-N 455.001 3.225 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1Cl 20493740 NMCYGBDDNIYJIT-KRWDZBQOSA-N 473.334 3.336 0 40 JGAB CCOC(=O)N1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697656 IAJLIBJUMALZEL-OAQYLSRUSA-N 463.962 3.026 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1 22805188 GMXIAICIIXBYID-UHFFFAOYSA-N 485.028 3.432 0 40 JGAB C[C@@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(F)cc1)N(C)C 22831139 QOOAQDHPRUFNAJ-SFHVURJKSA-N 468.602 3.470 0 40 JGAB C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(c2ccccn2)CC1 23486511 XRMWKMBRCXHAHJ-SFHVURJKSA-N 492.045 3.059 0 40 JGAB Cc1cc(CSc2ccccc2C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)on1 32829286 UBAZDKAEFQVVBS-UHFFFAOYSA-N 475.473 3.465 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H](C)n3cccn3)c2)cc1 32832811 DERTXPWFBITARI-QGZVFWFLSA-N 469.567 3.366 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2nc3ccccc3n2C(F)F)CC1 32895260 QOYPWWUUYNYFOL-UHFFFAOYSA-N 481.525 3.096 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)ccc2O)C1=O)N1CCN(c2ccccc2)CC1 33349811 LTWGPYDTJMAGQO-UYRXBGFRSA-N 457.939 3.431 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OC)c(OC)c6)=NO[C@H]45)[C@H]3C2=O)cc1 33821764 NMHNFLWQOIECAT-HPOROXGISA-N 490.512 3.055 0 40 JGAB COC(=O)c1c(NC(=O)CN2Cc3c(OC)ccc(OC)c3[C@H](O)C2)sc2c1CC[C@@H](C)C2 34858412 DELNDITVHDPITQ-CZUORRHYSA-N 474.579 3.164 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)NCc1cc(=O)n2nc(-c3ccc(OC)cc3)sc2n1 41077104 TXGPWJILLQSXTG-UHFFFAOYSA-N 479.518 3.325 0 40 JGAB CCOC(=O)CCN(Cc1cccnc1)C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 48309447 MKSFHKTZZSMOFO-UHFFFAOYSA-N 454.914 3.185 0 40 JGAB CN(CC(=O)NCC1(c2ccccc2)CCC1)S(=O)(=O)c1ccc(Br)cc1 58948145 BCLFXWGGUAGKGC-UHFFFAOYSA-N 451.386 3.308 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 62728329 YDUFPYHEYZGVAK-UHFFFAOYSA-N 484.647 3.330 0 40 JGAB COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc(OC)c4c(c2OC)OCO4)CC(=O)N3)c1 66087487 LMLISZVAIGQGSP-CQSZACIVSA-N 466.446 3.404 0 40 JGAB COc1cc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc(OC)c1OC 67255690 WEUADEANBXDOKO-UHFFFAOYSA-N 495.561 3.324 0 40 JGAB CS(=O)(=O)N1CCn2c(-c3ccccc3)cnc2C12CCN(C(=O)c1cccs1)CC2 96036927 JJZYJRYECKXOJL-UHFFFAOYSA-N 456.593 3.018 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C 100431456 RKIHMNPLLJXBCB-DFTJKWTHSA-N 457.546 3.018 0 40 JGAB Cc1coc2cc3oc(=O)c(CC(=O)NCCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c(C)c3cc12 100754692 LGPWEDBFIDYQAL-CALCHBBNSA-N 482.533 3.212 0 40 JGAB CC(C)OC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)C)[C@@H]1c1ccc(Br)cc1 101176153 DAZUGCLDGIPVCF-OEMYIYORSA-N 455.345 3.392 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]12 102892730 YTMDHTPTSATCIP-ORGXJRBJSA-N 459.930 3.157 0 40 JGAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223095816 NKHAMGLBYKNWOD-INIZCTEOSA-N 472.036 3.377 0 40 JGAB CCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1 224128479 HCPXJOOGDIPYAY-INIZCTEOSA-N 450.004 3.330 0 40 JGAB Cc1ccc(C)c(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224392999 HXCRDULEEVTBEN-FQEVSTJZSA-N 460.596 3.441 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224785673 ASXPZJIDRCWFFS-UHFFFAOYSA-N 473.614 3.280 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 225164652 OJBGLANZCJNNKC-KRWDZBQOSA-N 481.983 3.463 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 225487045 FKCRGGLVKKIOQO-UHFFFAOYSA-N 456.543 3.037 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(N)=O)cc2)c1 225939372 YJYNWYNMDMCKBS-UHFFFAOYSA-N 479.602 3.203 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(Cl)c3C)C(=O)[C@H]24)no1 245230445 RTYQQKXUIGVFPC-HULAXLKRSA-N 498.967 3.153 0 40 JGAB Cc1nc([C@@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)O)ccc2=O)sc1CCO 257340809 ZHPMRMBPQGRYDA-HNAYVOBHSA-N 477.583 3.083 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 409199489 DCIOWKLVJWCDER-JWGURIENSA-N 482.558 3.212 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccccc1Cl)C2 1549167456 OOMYJPYLMXRKPP-QFIPXVFZSA-N 481.980 3.041 0 40 JGAB COCCNC(=O)[C@H]1C[C@@H](NCc2ccc(F)c(Cl)c2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241913 HMWKQXBSIKQJDE-RMVZNSSTSA-N 486.975 3.255 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccccc1 648952 HPLZFRXROVUOOH-DLBLZJNESA-N 484.581 3.211 0 40 JGAB CN(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 982843 FAVGYRJXDLYLRU-UHFFFAOYSA-N 470.522 3.451 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)cc1 1363051 BIAVCNPERGZGGH-MRXNPFEDSA-N 459.524 3.331 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2N)c1 2658631 GJWXTOSJFRFXOI-UHFFFAOYSA-N 488.639 3.037 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 4388753 VAHYZGFMFPIBCV-DNVCBOLYSA-N 488.639 3.127 0 40 JGAB CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5706788 BCOUNJSTYHPOIM-NHCUHLMSSA-N 469.563 3.328 0 40 JGAB COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NCCc1nc2ccccc2[nH]1 8685655 BEOXAUCEWFRCCR-STZFKDTASA-N 484.512 3.430 0 40 JGAB CCOC(=O)C1=C(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)NC(=O)N[C@H]1C 8826005 GCJNBLPISRHCRB-VIFPVBQESA-N 462.578 3.324 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3)nn12 8832783 CESLSXZCZSIELF-UHFFFAOYSA-N 482.591 3.237 0 40 JGAB COc1cc(NC(=O)c2cccs2)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC 8862359 PCFCDPVZWSKWAU-UHFFFAOYSA-N 469.519 3.209 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8965562 NSZBGVZGSOIDJU-OAQYLSRUSA-N 466.559 3.197 0 40 JGAB O=C(NCCCn1ccc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9322963 AICNQJPVXRENDN-UHFFFAOYSA-N 496.633 3.083 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 9335849 NXZDNKBGAQUWBW-FQEVSTJZSA-N 488.997 3.255 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9339020 DEAMAFNWFRGCPB-UHFFFAOYSA-N 499.633 3.425 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 9390570 VIKQOTRMVJRMFW-UHFFFAOYSA-N 473.576 3.018 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccco2)ccc1N1CCOCC1 9493121 NSRHZCUWKYWQJY-UHFFFAOYSA-N 457.508 3.178 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(F)cc3)o2)c1 9670991 FBMMAOSGXMCZKQ-UHFFFAOYSA-N 478.571 3.315 0 40 JGAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)c1 9714364 ZVEYDZJBCIPUFQ-UHFFFAOYSA-N 493.011 3.064 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 9723082 XHCQMJWLFLWEOH-FQEVSTJZSA-N 477.970 3.278 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC 9761718 MGUZWMGJCVFONC-UHFFFAOYSA-N 499.328 3.492 0 40 JGAB O=C(c1ccccc1COc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9782688 OSDSOVSWSRPMJN-UHFFFAOYSA-N 494.569 3.184 0 40 JGAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccccc1)Nc1ccccc1 9805382 CZCYFFKRTVTKQT-OAQYLSRUSA-N 458.543 3.358 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc(OC)c1OC 10039401 DJIVJHKOMORMMA-JTQLQIEISA-N 463.581 3.124 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc1 10356218 JMUNCUZZATZPDG-UHFFFAOYSA-N 467.547 3.423 0 40 JGAB COCCn1c(SCC(=O)NCC(=O)Nc2ccccc2Br)nc2ccccc21 12506394 SEVJVGDOFVQTQX-UHFFFAOYSA-N 477.384 3.292 0 40 JGAB O=C(Cc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12606978 VBMRVWMPKGFARQ-UHFFFAOYSA-N 482.606 3.360 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O 12681126 UYAQXRCWMZDHFK-RUZDIDTESA-N 498.605 3.047 0 40 JGAB CCc1cccc(-n2c(SCC(=O)N(C)Cc3ccccc3OC)nnc2N2CCOCC2)c1 12738644 ZXQOCCOKRVMBQP-UHFFFAOYSA-N 481.622 3.426 0 40 JGAB Cc1cc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)ccc1N1CCN(C)CC1 12788411 YAZKALUSQMNREZ-UHFFFAOYSA-N 475.519 3.391 0 40 JGAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(CN2NS(=O)(=O)c3ccccc3C2=O)cs1 13133894 LEMAHJLNCKJOOQ-UHFFFAOYSA-N 456.549 3.294 0 40 JGAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504035 JNMVNYFPNSGNGC-QFIPXVFZSA-N 454.550 3.496 0 40 JGAB C[C@@H](Sc1nnc(CC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1ccc2c(c1)OCO2 13568123 PEHIFJJYESRBEF-GFCCVEGCSA-N 473.942 3.498 0 40 JGAB COC(=O)C1CCN(C(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 13631819 JYQJAXCFWITKKF-KRWDZBQOSA-N 460.552 3.045 0 40 JGAB O=S1(=O)CC[C@H](n2nc(-c3ccccc3)cc2NS(=O)(=O)c2ccc(Cl)cc2)C1 13731804 UFNWFSPTHAXRSB-INIZCTEOSA-N 451.957 3.364 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccccc3F)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 13776731 DMUBNBDPHCNFHH-SOUVJXGZSA-N 494.610 3.335 0 40 JGAB O=C([C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1)N1CCCCC1 14121179 WSFFNLPJCGKWDU-DEOSSOPVSA-N 497.617 3.282 0 40 JGAB CCOc1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1S(=O)(=O)N1CCCC1 14221770 QNGRVFKCQDKODF-UHFFFAOYSA-N 456.450 3.070 0 40 JGAB Cc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 15378554 RFKIYYJILRKZKN-FQEVSTJZSA-N 450.004 3.123 0 40 JGAB CCOc1cccc2cc(C(=O)NCCOc3ccc(-c4ccc(OC)cc4)nn3)c(=O)oc12 15825224 CRQMPHIMCYVAJI-UHFFFAOYSA-N 461.474 3.466 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 15829424 CYEFNAGNZMRQQS-HSZRJFAPSA-N 488.606 3.021 0 40 JGAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(c2ccccn2)CC1 15911062 HRFZCDINHPJJDA-UHFFFAOYSA-N 461.179 3.118 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2CCCN21 15958758 PKMACAFIUXLCMN-UAKAABGRSA-N 480.362 3.497 0 40 JGAB biogenic CN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 16187581 JJFRCPDGJQFVOQ-VMPITWQZSA-N 482.433 3.472 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1 17117822 OHUBXJUERIERMZ-UHFFFAOYSA-N 471.535 3.147 0 40 JGAB CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O 17286124 ZTNBYPWBSZRNBK-UHFFFAOYSA-N 488.947 3.291 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NCCc1ccc2c(c1)OCCO2 18073329 ULTCEBHDVZQDRS-SFHVURJKSA-N 458.580 3.302 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 19931094 HBAIRMPTVVIURR-GCJKJVERSA-N 468.575 3.471 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1c(C)noc1C)n2CC 21693794 DQEBACKTTMWHLY-UHFFFAOYSA-N 462.572 3.368 0 40 JGAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)NCC(C)(C)N1C[C@H](C)O[C@H](C)C1 23185244 RCPSJZCJOQXNMN-HDICACEKSA-N 472.655 3.307 0 40 JGAB COc1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 24400447 OLYRDJOPRNHYSC-UHFFFAOYSA-N 486.941 3.456 0 40 JGAB CC(C)(C)c1ccc(OCCCC(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)cc1 24983199 KTBHWATYAIGYSM-UHFFFAOYSA-N 462.594 3.495 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)NCCCCOc2ccc(Cl)cc2)c1 29725116 UFJJHGXHCDDRAH-UHFFFAOYSA-N 453.992 3.394 0 40 JGAB O=C(Nc1nccs1)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 32809120 VYHYXAODVBXELU-OAQYLSRUSA-N 498.630 3.327 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1 32960702 BPDFLLVBIKEUBS-NFBKMPQASA-N 494.683 3.100 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2C/C=C/c1ccccc1 56952853 UXTTYHFXKJVRFJ-UXBLZVDNSA-N 490.995 3.112 0 40 JGAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4cc(C)ccc4C)CC3)=C2C(=O)OC)ccc1O 67285714 XVOYVBIGBYAANZ-VWLOTQADSA-N 494.592 3.011 0 40 JGAB CSc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 72329691 UBJVTXBPTSADLN-UHFFFAOYSA-N 465.491 3.152 0 40 JGAB CC(C)c1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1 101262495 LXCOFKSZAUTVQD-WOJBJXKFSA-N 460.450 3.082 0 40 JGAB COc1cc(/C=C2\Sc3nnc(C(F)F)n3N=C2C)ccc1OCCN1CCOCC1 102224029 KJLNAGMVDWPXTJ-ATVHPVEESA-N 451.499 3.306 0 40 JGAB O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C(=O)N1c1cccc(F)c1 103085851 YUWZFCHSBDVHMO-GPXOXTDOSA-N 496.502 3.497 0 40 JGAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C=C[C@H]21 103459890 NCMAQZGVVWQPPE-YUMYIRISSA-N 450.922 3.445 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2)CC1 104082087 KZSSTUMGFFXTOO-WZGNDQMWSA-N 452.020 3.139 0 40 JGAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)cc1 113965562 STBNZKYFBAZRGX-FQEVSTJZSA-N 462.568 3.280 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222483321 WMETYPDLYBONHJ-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 222642893 OQUGENOCTYJGAO-OAHLLOKOSA-N 456.511 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222976838 SMWYAQQOCRJOGO-LJQANCHMSA-N 477.602 3.234 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 223188059 VQPTUYYDEVXAOW-UHFFFAOYSA-N 452.945 3.126 0 40 JGAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCC1 223607049 NLRZSKDCEWEVAB-UHFFFAOYSA-N 472.592 3.481 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 223687374 ZEASXFXWPGSJBA-UHFFFAOYSA-N 450.866 3.320 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CSCc2ccc(Br)cc2)cc1 224201312 ZOLDXKAKNLFGIS-UHFFFAOYSA-N 487.441 3.128 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 225255567 GQXPJTMOXLQLMI-INIZCTEOSA-N 464.971 3.475 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1ccccc1 225746060 QULRJOKBPYOILV-UHFFFAOYSA-N 462.637 3.462 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1C 226057222 RTVBULZNSJHCKM-UHFFFAOYSA-N 472.567 3.360 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248121615 FJMWXYDYEBSDBJ-NGSHPTGOSA-N 481.508 3.465 0 40 JGAB Cc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)s1 257278534 OCQAULJHYRBZMP-XMMPIXPASA-N 461.603 3.010 0 40 JGAB O=C1CO[C@]2(CCCN(Cc3ccnc(N4CCCCC4)n3)CC2)CN1CCc1ccccc1 257279392 OGIRQDSBGRDQAP-MHZLTWQESA-N 463.626 3.293 0 40 JGAB COc1ccc(NC(C)=O)c(NC(=O)CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)c1 257334655 YGWBZJZERWLRJS-MHLNXUHPSA-N 478.593 3.337 0 40 JGAB COc1ccc(C2(C(=O)N3CCN(C(C)=O)[C@H](c4ccccc4OC)C3)CCOCC2)cc1 257342858 ZQJYGLQPOZWAQG-QHCPKHFHSA-N 452.551 3.184 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408638390 CBPCOWUQPJXUQM-FJSPMQPASA-N 460.461 3.096 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 409325339 YBLPSXWOWFLJJB-UHFFFAOYSA-N 450.004 3.316 0 40 JGAB NC(=O)CN(Cc1ccccc1)c1cccc(NC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)c1 509839039 MSDVBSPKIGXWCM-SFHVURJKSA-N 463.504 3.184 0 40 JGAB O=C(NCCCn1cncn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643583829 CGYKXDHZSMQLKU-UHFFFAOYSA-N 475.597 3.194 0 40 JGAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)NC3CCCCC3)cc1)C(=O)C2 937637 OIYYHFBPPCMTJI-OPAMFIHVSA-N 468.641 3.435 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 2122552 YAZPBEBSTNSXGF-ZLOXQWCVSA-N 496.560 3.309 0 40 JGAB biogenic Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc12 2616748 PGUHGHQBYXGIAM-UHFFFAOYSA-N 452.467 3.429 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)no1 2652325 GAFNTXMCEUHJHM-FQEVSTJZSA-N 464.453 3.126 0 40 JGAB aggregator COC(=O)c1ccc(OC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 3247774 ZZNAXCCYWHXMPW-LJQANCHMSA-N 457.529 3.256 0 40 JGAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1C 9125293 WYCJSBBLRPNQOE-SANMLTNESA-N 457.486 3.466 0 40 JGAB CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9129167 SHKLEBYHQRJYEE-UHFFFAOYSA-N 490.578 3.179 0 40 JGAB CC(=O)N1C[C@H](C(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)Oc2ccccc21 9254939 PTSBAMQDUVKBAB-JOCHJYFZSA-N 471.579 3.392 0 40 JGAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)[C@H]2CCC(=O)N2)cc1 9402815 XOUYFUQKZSEUQZ-ISKFKSNPSA-N 471.513 3.348 0 40 JGAB O=C(OCC(=O)N1CCCCC1)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1 9584451 YVEDTJCKOVTAOD-UHFFFAOYSA-N 466.559 3.488 0 40 JGAB CN(C)CCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2cc3c(cc2s1)OCO3 12141005 BUZNYUKONGTFNO-UHFFFAOYSA-N 480.546 3.277 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1 12585078 ZGUNIITZUJAHRF-QFIPXVFZSA-N 474.517 3.106 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1Cl 12648162 AXYNEAMQCKERIQ-UHFFFAOYSA-N 481.983 3.315 0 40 JGAB Cc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1 12852377 MWLCINXOZWFOPH-UHFFFAOYSA-N 450.923 3.344 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)CC2)cc1 12880986 ADPMMKDGXJFBDS-UHFFFAOYSA-N 494.573 3.382 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 12911599 ARMOZCJKJXGBEF-GFCCVEGCSA-N 457.836 3.397 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)CC1=O 12912390 IINGGKUHHYQTKO-QWHCGFSZSA-N 460.870 3.001 0 40 JGAB Cc1cccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)c2C)c1 12997829 OFNUYVRGKQTFLT-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1ccc(I)cc1 13016149 VKMPJFAXLFMBEV-FQEVSTJZSA-N 475.286 3.229 0 40 JGAB C[C@@H]1C[C@@H](C)CN([C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)C1 13062932 WRUAPHDERFLWTP-YOSAUDMPSA-N 471.623 3.365 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCCCC2)cc1 13112708 QSZZHBBCJUTWPW-DEOSSOPVSA-N 471.623 3.437 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1OC 13679949 RGOOGMIMNPXQCG-UHFFFAOYSA-N 481.574 3.218 0 40 JGAB Cc1cc(C(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccc(F)cc1 14702760 DONPLZFVASORJB-KRWDZBQOSA-N 476.599 3.298 0 40 JGAB O=C(NCCC(=O)N1CCN(Cc2ccc(Br)s2)CC1)NCc1ccccc1 15554510 PTTYKCWBFYOFOV-UHFFFAOYSA-N 465.417 3.044 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15609825 AICSNWYOJOWDQI-MRXNPFEDSA-N 499.036 3.412 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 15737700 JIYJSZXOJSIZPI-UHFFFAOYSA-N 464.609 3.362 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1n[nH]c(=O)c2ccccc12 15742994 ZFGJCPGJZPFRDI-UHFFFAOYSA-N 492.513 3.138 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC 15831228 VFCXAWBGKDFVJO-SFHVURJKSA-N 485.558 3.257 0 40 JGAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccccc4OC)c(C)n3n2)cc1 15882127 FDSNEVKLTCODEY-UHFFFAOYSA-N 465.535 3.081 0 40 JGAB Cc1c(C)n(Cc2ccco2)c2ncnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c12 16046457 DMPOLCFZIOHFBV-UHFFFAOYSA-N 453.524 3.192 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3cccc(C)c3n2)sc2c1CCC2 16689559 CILXIPQHBRMMMB-LBPRGKRZSA-N 458.565 3.244 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c1 17026643 WSHULDXHVIROEH-UHFFFAOYSA-N 490.589 3.199 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C[C@@H](C)O1 17247288 RTWAIKPCJUPAOX-OKILXGFUSA-N 477.608 3.348 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 20007176 BIOFTTUWOZOWGJ-HXUWFJFHSA-N 482.558 3.303 0 40 JGAB CCc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 21884599 DVWVPUSHFDNWRY-UHFFFAOYSA-N 489.601 3.416 0 40 JGAB CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4)c(=O)n3c2c1 23126050 NGCSJGYKKQHLCU-UHFFFAOYSA-N 481.556 3.293 0 40 JGAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)s1)C1CC1 23847036 FZNGVXGYVVZYTF-MRXNPFEDSA-N 459.641 3.269 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cs2)cc1 23956871 GVLHIKNVMYJKRV-UHFFFAOYSA-N 488.610 3.278 0 40 JGAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2nnnn2-c2ccccc2)CC1 24776851 GOOHAYASRBKRAO-UHFFFAOYSA-N 462.517 3.235 0 40 JGAB Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3ccc(F)cc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616484 PGTYRVUFBMOLEF-IBGZPJMESA-N 479.537 3.230 0 40 JGAB C[C@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)Nc1ccc(SC(F)F)cc1 32907154 LDLZFTXJDXXUCC-ZDUSSCGKSA-N 478.521 3.282 0 40 JGAB CCOC(=O)Nc1nn(CN2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c(=S)s1 32935504 PYEJYGHQBWYCHZ-UHFFFAOYSA-N 491.599 3.076 0 40 JGAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c[nH]c2c1 36359034 ZEDMYTDJACBNQX-XMMPIXPASA-N 478.549 3.435 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 38855997 GWPAVUFWYMGUOH-SBUREZEXSA-N 479.558 3.343 0 40 JGAB CC(C)CNC(=O)CCc1nc2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O 49004143 WUQABUIIGOAZCP-UHFFFAOYSA-N 499.409 3.180 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)cc1C 57491327 BKIKVMVKEDHWBJ-UHFFFAOYSA-N 455.486 3.425 0 40 JGAB COc1ccc([C@@H](C)NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1OC 67321158 QUQCJFBOOXEVBR-OAHLLOKOSA-N 485.968 3.302 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccc(Cl)cc4)CC3)=C2C(=O)OC)cc1 67689674 SXKYLQRZIBRAIF-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2OC)c(OC)c1 89434865 LAFAWPSUSYOHEO-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB Cc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc(=O)oc12 89537088 WTSKAACQOIRNMD-UHFFFAOYSA-N 464.543 3.467 0 40 JGAB O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97125143 GXZDKXDSABXAPN-HXUWFJFHSA-N 487.894 3.079 0 40 JGAB COCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(C)(=O)=O)ccc21 100872789 YJHZTOFAWLUMDG-VLGSPTGOSA-N 475.411 3.318 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccncc1 205870006 RNHCAWUUAAOMHZ-DEDYPNTBSA-N 453.520 3.328 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccco2)N1CCCN1CCOCC1 223178157 LDEFZEHSFHONCO-XZOQPEGZSA-N 451.596 3.219 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223232437 FYRCQMMCOSMBOZ-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1Cl 223588366 ZIUBBSAYIKNDQA-UHFFFAOYSA-N 453.904 3.237 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccc2ccccc2c1 223642807 WFIDXWNARJDJFJ-UHFFFAOYSA-N 456.564 3.227 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224067042 YLLWGVAJXOYMRI-GOSISDBHSA-N 480.030 3.010 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225061397 UFMWXLJKISUSIT-FQEVSTJZSA-N 491.629 3.358 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 225462003 YBVOAIWBOULMCD-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 225720901 PHJXDWDXRTXSLA-CQSZACIVSA-N 478.958 3.212 0 40 JGAB CN([C@@H]1CCCN(C(=O)c2ccccc2Cn2ccnc2)CC1)S(=O)(=O)Cc1ccccc1 257283793 OZWHSXLDBKHLIX-HSZRJFAPSA-N 466.607 3.388 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260896415 DJWGXFMRVGVAQK-UXHICEINSA-N 489.638 3.102 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 408602778 FPNAIKYHHHJKCL-UHFFFAOYSA-N 460.552 3.301 0 40 JGAB COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 408626544 ZMVSMWIWIXKGNO-UHFFFAOYSA-N 475.394 3.131 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408638801 DOJLYMPZSZWQMT-YZFXMJSPSA-N 458.514 3.176 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)cc1 408673633 XGJJHBKEBKWYEY-MQNAVGNWSA-N 474.513 3.499 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NC1CCCCC1 408677849 RXJBWARLYHRACM-UHFFFAOYSA-N 457.596 3.269 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(F)cc1 408772131 DGZYYAFKDJWCIQ-OLROSQPISA-N 472.925 3.296 0 40 JGAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408833867 ZROINGGMSJDPMG-MJSCBBHESA-N 493.894 3.389 0 40 JGAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)N1CCN(Cc2ccccc2)CC1 409193419 KBVGGLAHCQRXBM-BUHFOSPRSA-N 465.575 3.116 0 40 JGAB Cc1ccc(CNC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409374861 AQLUQZSQNAXPER-UHFFFAOYSA-N 486.981 3.372 0 40 JGAB Cc1nonc1NC(=O)CN1CCC[C@H]1c1csc(NC(=O)c2ccc(Br)cc2)n1 585271633 IBILWLRXEZEGHN-HNNXBMFYSA-N 491.371 3.625 0 40 JGAB O=C(Nc1ccc(Br)cc1Cl)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 616541952 CNPOLWBEXPOVFG-UHFFFAOYSA-N 468.710 3.165 0 40 JGAB CCOc1cccc2c1OCCOCCN(C(=O)Cn1ccc(C(F)(F)F)n1)C[C@@H]1CCCN1C2 643567376 DSOOVBGOOYCDSL-IBGZPJMESA-N 496.530 3.203 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)C[C@H]2N=C3c4ccccc4NC(=S)N3C2=O)CC1 2966983 DKTJSCVNDFDBOJ-GOSISDBHSA-N 467.982 3.055 0 40 JGAB COC(=O)c1c(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2 3279968 JZHDWMKPHFUOIQ-DHZHZOJOSA-N 490.603 3.086 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(Cl)cn1 3370393 NAMGTHCEOISQNQ-UHFFFAOYSA-N 471.922 3.282 0 40 JGAB aggregator C[C@@H](OC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ncc(Cl)cc1Cl 3449369 GZKNBKSMYJUIPM-HIFRSBDPSA-N 450.322 3.350 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 3481698 PVXHBVQBWMLMKQ-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccc(Cl)cc2)c1 3531304 ANTUNKLFABWTBM-QGZVFWFLSA-N 477.011 3.292 0 40 JGAB COc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1 8670849 NUGRGXXRCSYGGA-UHFFFAOYSA-N 460.537 3.031 0 40 JGAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8710364 DZFYJQWBKWKKQZ-NRFANRHFSA-N 479.558 3.220 0 40 JGAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8944260 COUMVGXNEFJPTD-UHFFFAOYSA-N 479.530 3.290 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994775 KGZSIAAEHZZFFP-UHFFFAOYSA-N 490.560 3.163 0 40 JGAB COCCn1cnc2c1c(=O)n(Cc1c(Cl)cccc1Cl)c(=O)n2Cc1ccccc1 9129257 PHEMZFFTEPSAKS-UHFFFAOYSA-N 459.333 3.410 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 9285492 NDZVMQPRBMWRGG-RUZDIDTESA-N 454.523 3.431 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2cncn2)cc1 9366344 JEZKQCVQFWQWTB-SFHVURJKSA-N 453.568 3.323 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)C[C@@H](C)O1 9501468 NQWRXZTXQOIGII-WOJBJXKFSA-N 471.623 3.010 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nc3ccccc32)cc1 9562359 ZEKAVSOQNNRWGG-UHFFFAOYSA-N 470.576 3.328 0 40 JGAB CCN(C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC)C1=CCCC1 9634159 XGQKUOPYHHCXKM-UHFFFAOYSA-N 478.640 3.086 0 40 JGAB O=c1c2ccccc2nnn1CN(Cc1nnc(-c2ccccc2Br)o1)C1CC1 9666884 GHOIVYFCACJWAH-UHFFFAOYSA-N 453.300 3.226 0 40 JGAB FC(F)(F)c1nc2n(n1)[C@H](c1ccc3c(c1)OCCO3)C=C(c1cccc(-n3cnnn3)c1)N2 9684691 HTLHUGKOUHFADH-INIZCTEOSA-N 468.399 3.100 0 40 JGAB Cc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 9728137 IIEPWHGZLWUDFM-UHFFFAOYSA-N 468.531 3.376 0 40 JGAB COc1cc2c(cc1OC)CN(CC(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)CC2 9833979 GMWPLEDEHAVVDZ-UHFFFAOYSA-N 498.933 3.478 0 40 JGAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@@H]32)cc1Cl 9837333 ZEHUSZRVNVBJSK-VQTJNVASSA-N 455.902 3.404 0 40 JGAB CCN(CC)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 9959132 LPNOJUYQLXFBSX-QGZVFWFLSA-N 461.584 3.404 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1 9974778 YVKFPAUKMHEGFV-SFHVURJKSA-N 460.552 3.220 0 40 JGAB CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCOCC1 12525967 PINVVSNJLFKQAL-UHFFFAOYSA-N 496.427 3.091 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1OCC 12566933 NVWCJBAJQINEOB-UHFFFAOYSA-N 493.354 3.467 0 40 JGAB CN(c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(F)cc1 12748770 IMZYNLWWLDJQSN-UHFFFAOYSA-N 472.494 3.075 0 40 JGAB CCN(CC)C(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 12752881 JDFLZDWDJFBDLB-UHFFFAOYSA-N 482.238 3.481 0 40 JGAB Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12757334 HLDXCHBKNCDDAH-UHFFFAOYSA-N 487.803 3.323 0 40 JGAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 12996771 FEFCQBIITBOIMC-CEOUIICOSA-N 450.944 3.382 0 40 JGAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 13609958 XENVPRVOIWNVAC-DEOSSOPVSA-N 481.618 3.408 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc3onc(C)c23)NC(=O)N[C@H]1c1ccccc1 14244993 NRCDKSXZIQVLBZ-NRFANRHFSA-N 476.489 3.437 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 14245249 YRNSPVLNIVYKJY-QHCPKHFHSA-N 467.591 3.101 0 40 JGAB CS(=O)(=O)NC1(CNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CCCCC1 14247161 WHVBYFLREVPZNT-UHFFFAOYSA-N 462.591 3.262 0 40 JGAB CC(C)c1cc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c2cnn(C(C)C)c2n1 14600838 BXAZEGJEKUJTAW-UHFFFAOYSA-N 491.470 3.465 0 40 JGAB CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc1 15117518 FDHAMVGEZNSYOJ-UHFFFAOYSA-N 488.610 3.473 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)CC2)c(C)c1 15131655 AUXKDVJQEJVQQP-UHFFFAOYSA-N 494.683 3.017 0 40 JGAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(N(C)C)o3)c2=O)=N1 15932232 WBXQZZZQEZAYTK-QFTJCQGQSA-N 485.993 3.499 0 40 JGAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCCCC4)cc3)c(S)nc2c1 16840283 PJCKKHLYWKLCJI-UHFFFAOYSA-N 494.617 3.126 0 40 JGAB COc1ccc(NC(=O)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 20109269 WLUUEIZYGYSCQL-UHFFFAOYSA-N 450.539 3.211 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(C)c1 20110566 RBDWPBDJOKGRGE-UHFFFAOYSA-N 462.543 3.491 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 20485113 WRIQDKXWLKGIMO-UHFFFAOYSA-N 480.892 3.458 0 40 JGAB CN1C(=O)c2ccc(NC(=O)CCc3nc(CSc4nnc(-c5ccccc5)o4)no3)cc2C1=O 21355541 XNXAWCPSZCXBFB-UHFFFAOYSA-N 490.501 3.209 0 40 JGAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2Cl)N2CCN(c3ccccn3)CC2)c1=O 22697646 YNALBDIQPJHDBV-XMMPIXPASA-N 468.985 3.469 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C(N)=O)CC2)cc1 23643483 HPUKKIZFPUQTFC-UHFFFAOYSA-N 459.955 3.431 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)N1CCN(C(=O)Nc2ccccc2)CC1 27425682 OTUWMNZUNMCFOW-UHFFFAOYSA-N 466.567 3.265 0 40 JGAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3C(=O)OC)[nH]c2c1 32911282 JCOPVIGWFPKGKV-UHFFFAOYSA-N 476.580 3.159 0 40 JGAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 33325552 SBGGKFDKRXQCSG-FQEVSTJZSA-N 453.564 3.199 0 40 JGAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3cccc(Cl)c3)CC1)cn2CC(=O)O 36356962 MYCPDDPHYABTNH-HSZRJFAPSA-N 471.941 3.331 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1 39983550 SXIXSVQEKYHWTH-UHFFFAOYSA-N 470.913 3.097 0 40 JGAB CCS(=O)(=O)Nc1ccc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1OC 40157545 XLQUJHXAHMYXAF-UHFFFAOYSA-N 454.508 3.356 0 40 JGAB COc1cc(NC(=O)[C@H](C)Sc2nnc3c(=O)n(-c4ccccc4OC)ccn23)cc(OC)c1 46047125 DIEPMMZUTBVOPM-AWEZNQCLSA-N 481.534 3.025 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(OC)cc2F)cc1 48274755 ZIGBVKVHMQPYFA-UHFFFAOYSA-N 496.538 3.453 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)c(C)c1 67218577 TYULRYITAIQYFN-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc31)CCO2 67218733 YQHIYAAHTXGRLW-UHFFFAOYSA-N 469.469 3.226 0 40 JGAB COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)sc1CCc1ccccc1 72402813 ROPXBVWITMVAHI-UHFFFAOYSA-N 478.530 3.078 0 40 JGAB O=C(OCC(=O)c1ccc2c(c1)OCCO2)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97654837 POCMDNBUNZPEOO-XMHGGMMESA-N 458.430 3.129 0 40 JGAB COCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(NC(C)=O)ccc21 100873075 BGKRTHYWKRZNCF-GYHWCHFESA-N 459.524 3.075 0 40 JGAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1C 222833249 JBWJMGNQABGPCN-UHFFFAOYSA-N 452.960 3.020 0 40 JGAB Fc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223151532 ZJUBVSJPZKIXTH-XZOQPEGZSA-N 451.571 3.316 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223529245 UQVRUNUYEQRIEU-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224264166 YHRDVSOSYFDRRA-JOCHJYFZSA-N 497.617 3.006 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224671138 CSBBFQWQTKABRZ-SFHVURJKSA-N 495.592 3.453 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)c1ccccc1 224756695 QRCPLAOQBGEUTJ-UHFFFAOYSA-N 497.524 3.320 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc21 225058042 ONJKCZVSMLQRJC-MRXNPFEDSA-N 451.957 3.045 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225236310 OETQUUJBIACCOC-RBUKOAKNSA-N 477.602 3.087 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225476405 OONSQAVXSVHRDB-NZQKXSOJSA-N 488.654 3.022 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(-c4ccccc4)s3)s2)c1 225510520 GMSQNOAAMHZZTI-UHFFFAOYSA-N 458.550 3.418 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)S(C)(=O)=O)cc1 225671576 NPAAWGXJGWJDFR-UHFFFAOYSA-N 459.568 3.315 0 40 JGAB COc1ccc([C@@H](CC(=O)NCCNc2ccnc3cc(Cl)ccc23)NS(C)(=O)=O)cc1 225954081 MFEAOVFCCLAYAC-HXUWFJFHSA-N 476.986 3.106 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253487245 HHWNPUAJLUNFAP-BURNTYAHSA-N 497.429 3.228 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3ccc(F)cc3F)C2)CC1 257209005 BOOOUJOAHZTABO-AREMUKBSSA-N 471.548 3.430 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2cncn2C)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257302662 SDTMRWAUFXBCBY-LGKPFJOYSA-N 488.510 3.250 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(OC)cc2)CC1 408555266 ACFILHUZCFOWPK-UHFFFAOYSA-N 466.987 3.464 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1 408664068 NNYVGGUYNOABEV-INIZCTEOSA-N 456.454 3.454 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408671639 ZQKIHRFGNWLYJT-FJFAMUBHSA-N 472.541 3.204 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccccc1 524729362 QCADCNLAJKTUTI-LSHRBJLDSA-N 476.621 3.309 0 40 JGAB biogenic Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CCN(C)C)C2)cc(C)c1Cl 585286668 HMBOHVSKWIZCLD-AREMUKBSSA-N 494.076 3.270 0 40 JGAB CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C 846884 HRORPTLYMJBHQO-UHFFFAOYSA-N 458.492 3.035 0 40 JGAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 2616857 ZSUAXEZURHCXCM-CQSZACIVSA-N 454.508 3.421 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(I)c1 2653089 SMAZYOPMCSDKLK-QGZVFWFLSA-N 470.332 3.006 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C(C)C)c1 2726443 LTDNQEZZOBSFAQ-IBGZPJMESA-N 491.591 3.110 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1cc(F)ccc1F 3245347 XRLMXCBQIYOCNX-UHFFFAOYSA-N 482.505 3.334 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3346654 NIMXHVJNLAZMNR-UHFFFAOYSA-N 468.451 3.190 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCC3)cc2c1 6196871 VXLUADOPKSSEBB-QHCPKHFHSA-N 460.538 3.155 0 40 JGAB COc1ccccc1NC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 6529312 FWTTUPWKDQNKBR-GOSISDBHSA-N 473.537 3.291 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)cc1OC 8719529 SGCUYLDOYNULMP-UHFFFAOYSA-N 481.574 3.276 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@H](C)[C@H]3[C@]23C=C[C@H]1O3 8878763 SEYVRDQQSZQTJM-FHVOTDTLSA-N 474.557 3.218 0 40 JGAB Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8922885 SFAUYKQETBBJIX-IBGZPJMESA-N 470.595 3.128 0 40 JGAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1 9405050 JJZPJDYGUKEILX-UHFFFAOYSA-N 482.971 3.433 0 40 JGAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 9613029 GKOUSGCHALYZNC-UHFFFAOYSA-N 455.536 3.231 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1 9668837 HBMNEDNUMFDZNK-UHFFFAOYSA-N 494.620 3.129 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C[C@@H]2CCCO2)cc1 9729074 DSYPAIHDZROPFV-KDOFPFPSSA-N 494.577 3.422 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 9912074 RDGWMVXVRPXPSC-UHFFFAOYSA-N 450.948 3.057 0 40 JGAB Cc1cc(NC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)ccc1N1CCCC1=O 11744142 SFMFREATKCYSBO-UHFFFAOYSA-N 469.485 3.448 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1=C(c2ccccc2)SCCO1 12324150 KEMDZYGPKRYTSG-UHFFFAOYSA-N 454.533 3.348 0 40 JGAB C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C12CC3CC(CC(C3)C1)C2 12520444 HSJGKZHRCLZLLI-ASXFNGKXSA-N 472.655 3.477 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@H](C)C(=O)NC[C@H]3CCCO3)nc2c1 12548594 HDCKJIHVEOWBLL-HUUCEWRRSA-N 491.591 3.413 0 40 JGAB COc1ccc(C[C@H](NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccc(OC)cc2)cc1 12694150 MDOPGGSVXLAVGF-VXNXHJTFSA-N 462.546 3.445 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)ccc1Cl 12862213 JZQYQSZNTDYKSH-UHFFFAOYSA-N 479.027 3.158 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 12880673 AJBZCFKOAUGLSR-HNNXBMFYSA-N 464.971 3.389 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1 12896390 FBBFHRXGQUYTTA-LLVKDONJSA-N 465.535 3.014 0 40 JGAB Cc1ccc(-c2noc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)n2)cc1 12923768 OWXNGMLUKHCSNB-UHFFFAOYSA-N 472.548 3.499 0 40 JGAB CC(=O)N1C[C@H](C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)Oc2ccccc21 13110128 PIYXLCSKYLMWQN-HYBUGGRVSA-N 465.550 3.064 0 40 JGAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 13163468 IGNRYTBYTGALEC-CBZJRKILSA-N 493.560 3.180 0 40 JGAB O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]31 13557594 NFMGMYIOJJYKEY-ZAKJYJBGSA-N 464.905 3.006 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCC(C)CC4)CC3)C2=O)cc1 19890128 VYBDTTVHOOGZMG-QHCPKHFHSA-N 455.599 3.329 0 40 JGAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@H]2[C@@H]1C 20467134 WHAPFBITOWKGKL-SICCFQPGSA-N 450.645 3.345 0 40 JGAB biogenic,in-vitro Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1 20897083 LLPJXWSEVGSGKR-UHFFFAOYSA-N 457.433 3.263 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 22247052 RWZSAEURGXSFKH-XMMPIXPASA-N 467.566 3.064 0 40 JGAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccccc1Br 22249335 AIUNBVYVHTXKPR-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 22798602 LJOJSKFOKQRROZ-RUZDIDTESA-N 450.583 3.005 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nn(CN2CCN(Cc3cccc4ccccc34)CC2)c1=S 22933955 SYRAXSHTMQUHOI-UHFFFAOYSA-N 466.655 3.416 0 40 JGAB CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccc(Cl)cc4)c(=O)n3c2c1 23126117 ODWYAFJBVHPFMR-UHFFFAOYSA-N 467.957 3.479 0 40 JGAB O=C(CN1CCN(c2ccccn2)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 23936265 UNZQPJSUZKQBIF-UHFFFAOYSA-N 450.564 3.270 0 40 JGAB C[C@H]1C(=O)Nc2ccc(-c3csc(Cn4c(CN5CCOCC5)nc5ccccc5c4=O)n3)cc21 23983030 RYNLDLYISVIXFD-MRXNPFEDSA-N 487.585 3.456 0 40 JGAB CCOC(=O)c1cnc(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nc1N 26246233 IBSMXHHYAJXFSC-UHFFFAOYSA-N 475.552 3.107 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C\c4cccc(Oc5ccccc5)c4)sc3nc2=O)cc1 27021387 GKMUQVCTCKYVSL-XQNSMLJCSA-N 469.522 3.451 0 40 JGAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1 31789080 REHATBFOQNUBCR-OAQYLSRUSA-N 466.365 3.472 0 40 JGAB CCOC(=O)[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 35107281 ZRFKEAQJAZBTJZ-YUSFRKCESA-N 476.869 3.143 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1)N1CCCCCC1 36398716 DAUNNKOPJVSMAS-UHFFFAOYSA-N 457.578 3.457 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 36442663 BDASOKNNRVLFJR-OAQYLSRUSA-N 493.629 3.296 0 40 JGAB CN1CCN(Cc2ccc(C(=O)N3CCN(Cc4nc(-c5ccc(Cl)cc5)no4)CC3)cc2)CC1 40150382 IOQXSXVZQKLXKN-UHFFFAOYSA-N 495.027 3.095 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1cccc(Cl)c1 40477147 WWQPMLUKXRWHSF-UHFFFAOYSA-N 462.819 3.347 0 40 JGAB CCc1cccc(C)c1NC(=O)Cn1nc2cc(C)nc(N3CCc4ccccc4C3)n2c1=O 57505909 GUZMDVXCJXNSBV-UHFFFAOYSA-N 456.550 3.272 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607830 YAKNSGSQEFCWNZ-QFIPXVFZSA-N 478.528 3.044 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607954 DSBGUQXVRHXLRD-QHCPKHFHSA-N 492.555 3.434 0 40 JGAB O=C(CCCNC(=O)NC1CCCCC1)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 58178123 OCDNCZLXPROMLJ-OAQYLSRUSA-N 451.011 3.242 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(F)cc1 59600102 UNJHFLPYLLYUCQ-HVUZKSCUSA-N 485.540 3.470 0 40 JGAB COc1cccc(CNC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c1 64590725 QWGVMSWKSXFURK-UHFFFAOYSA-N 481.559 3.164 0 40 JGAB CC(=O)Nc1ccc(N2CN=C3S[C@@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3C2)cc1 72333618 VXBAVKYSJCUXHW-FQEVSTJZSA-N 451.552 3.326 0 40 JGAB C[C@@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1 95903342 RAZZYFNQQDIKGG-NBGIEHNGSA-N 455.574 3.041 0 40 JGAB COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc2c1OCCO2 96223811 UDGZDXHNEJXCPR-DJJJIMSYSA-N 461.540 3.273 0 40 JGAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1)c1c[nH]c(=O)[nH]c1=O 96840127 ZTVISFMHURTIPJ-TYCKUFBKSA-N 484.512 3.043 0 40 JGAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1 100431358 WCWRCTTZBWSDBP-XEEFIWKUSA-N 499.611 3.415 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2C)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100945883 QSOQWRZUCZCCMM-FUHWJXTLSA-N 456.296 3.055 0 40 JGAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 100997466 WASNZCDMELQKKI-ZRBLBEILSA-N 474.469 3.239 0 40 JGAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)Nc3ccccc3)N2c2ccccc21 103457692 PZHKOCOBRBNEPO-PCYHMHGQSA-N 457.530 3.080 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223674284 YFAXPWLNBHGXJJ-FCHUYYIVSA-N 464.547 3.195 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225178353 NOWRPRRCDYVKKR-IBGZPJMESA-N 477.602 3.234 0 40 JGAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1C 225180636 ZXVBFKXFBAYGGW-UHFFFAOYSA-N 466.972 3.418 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 260887647 COVBSXYGNXVXLX-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1C 408560392 OWOXZLQEDFIUPE-QGZVFWFLSA-N 460.552 3.204 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c2C1 643575074 FMYCZVOZOSUIHS-SFTDATJTSA-N 459.631 3.463 0 40 JGAB O=C(NCCc1cnc[nH]1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583789 LTDSDAMHCODANU-UHFFFAOYSA-N 460.582 3.478 0 40 JGAB Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1 1777699051 FSELUFUYNUNZKD-UHFFFAOYSA-N 499.366 3.181 0 40 JGAB COc1ccccc1-n1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 904730 QMPVUFQUNUTGNO-UHFFFAOYSA-N 488.591 3.294 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 941708 LYSTWBSVIQIFAU-QHCPKHFHSA-N 472.497 3.475 0 40 JGAB CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23 1052741 FIRPJTOEHORZIO-IBGZPJMESA-N 463.515 3.275 0 40 JGAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2096253 HLTYOSXGJALPLI-PEBXRYMYSA-N 460.486 3.342 0 40 JGAB biogenic CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1-c1ccc(F)cc1 2724064 NSJPVLRNQDSJDU-UHFFFAOYSA-N 474.514 3.009 0 40 JGAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 3482952 IWDYQLOYGZARNA-UHFFFAOYSA-N 460.552 3.286 0 40 JGAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccc4c(c3)OCO4)CO[C@H]12 4235408 GJUFARACHZXSMD-JBJBFBLISA-N 462.458 3.082 0 40 JGAB biogenic,in-vitro CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6481522 SFTBYEZEHGXCGF-MRXNPFEDSA-N 461.563 3.228 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 6631641 VVQIKDJUNFKIEX-FQEVSTJZSA-N 492.580 3.099 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)CC1 8589908 UHAOHPYRGMHCDW-UHFFFAOYSA-N 494.013 3.453 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CC(C)(C)CC(=O)O)n(C)n2)cc1 8635365 CDOUVAGZUKPQTK-ZVDOUQERSA-N 468.598 3.281 0 40 JGAB biogenic,in-vitro CCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8915167 XTTQGOIJKVPNLZ-SFHVURJKSA-N 455.532 3.330 0 40 JGAB Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1 8926211 AJZJORGFHOGYIW-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NCc1ccco1 9129058 LCSMFEQWKYKKSW-SFTDATJTSA-N 455.555 3.399 0 40 JGAB Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c(C)c1S(=O)(=O)N(C)C 9155659 RVNAOLZQVBLPLS-INIZCTEOSA-N 477.637 3.251 0 40 JGAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 9156039 JOLCQJBFYVSAGJ-GOSISDBHSA-N 482.237 3.176 0 40 JGAB O=C(COC(=O)/C=C/C(=O)OCC(=O)N[C@H]1CCCc2ccccc21)N[C@H]1CCCc2ccccc21 9403240 UWCBDGZOKOKRNX-BUZBWCNWSA-N 490.556 3.017 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(c3nc4ccccc4s3)CC1)n2C 9415118 GSWKYUCYUOKSPM-UHFFFAOYSA-N 452.584 3.213 0 40 JGAB O=C(NCCSc1c[nH]c2ccccc12)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519410 AMPBRWHEPFTFGT-UHFFFAOYSA-N 490.585 3.073 0 40 JGAB COc1cc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc(OC)c1OC 9561450 SBRVXDQMDGFAKD-UHFFFAOYSA-N 454.527 3.145 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 9653938 HVRYEPCYHNUQMB-SFHVURJKSA-N 468.535 3.090 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 9714484 QDPKURHZUHSQMR-FQEVSTJZSA-N 470.620 3.370 0 40 JGAB CCOC(=O)C1=C(COC(=O)C2CCN(C(=O)c3cccs3)CC2)NC(=O)N[C@H]1c1ccccc1 9727231 XCQNQHALEGHYEH-NRFANRHFSA-N 497.573 3.015 0 40 JGAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9727808 FOYRZOCLHDOYBN-SFHVURJKSA-N 458.536 3.438 0 40 JGAB COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 11458182 MTVRNNNVRRMRPL-AWEZNQCLSA-N 495.985 3.289 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3ccco3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 11696171 CXVFWLPLLBPADW-QGZVFWFLSA-N 480.546 3.298 0 40 JGAB Cc1cc(C)c(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c(Cl)c1 11904790 RENFPGWXAJCTJT-UHFFFAOYSA-N 456.973 3.441 0 40 JGAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1 12409714 ULUZRVRYDNTDMI-NRFANRHFSA-N 487.560 3.302 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1 12417306 VUQHWNUXYMFITN-CQKMVRIZSA-N 485.515 3.374 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 12497087 QYBQUGOQBRFCTC-NBCVKUGOSA-N 456.498 3.301 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)c2)CC1 12521913 XAJNKIWMWWCADH-UHFFFAOYSA-N 496.555 3.494 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1=O 12555204 BYUHMYAEMNOMES-AWEZNQCLSA-N 482.928 3.264 0 40 JGAB Cn1ccnc1SCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 12556814 BSVJLSMRSMSGNL-UHFFFAOYSA-N 477.011 3.347 0 40 JGAB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC(N)=O)c3c(C)nn(-c4ccccc4)c3n2)cc1 12645613 GLXMKLFKEMZHCL-OAHLLOKOSA-N 473.489 3.145 0 40 JGAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccccc2Br)nn1-c1ccccc1F 12793106 QCFGADBGZLNQJZ-UHFFFAOYSA-N 473.302 3.153 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 12867195 PICJEQCTODDFRP-UXPWSPDFSA-N 475.586 3.107 0 40 JGAB biogenic COc1ccc(NC(=O)c2ccc(OC)c(OC)c2OC)cc1S(=O)(=O)N1CCCCC1 12919246 NHICWADFOKSELO-UHFFFAOYSA-N 464.540 3.148 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)NC[C@H](C(CC)CC)N1CCOCC1 12948065 VQEDVWUMXPNHEE-QGZVFWFLSA-N 463.438 3.263 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13030404 SLKSUTOJSZRALX-UXBLZVDNSA-N 464.543 3.157 0 40 JGAB CC(C)Cn1nc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O 13163664 CEYUXJAKERWLRL-UHFFFAOYSA-N 476.533 3.272 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504934 BOLUNIBFPRZNPT-XMMPIXPASA-N 472.549 3.179 0 40 JGAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCCc1ccccc1 13670624 RSZSOIQVYODYHV-UHFFFAOYSA-N 466.559 3.402 0 40 JGAB CCOc1ccc(-c2cc(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)no2)cc1OCC 13735252 DQFOZVYRGGRNFO-MRXNPFEDSA-N 474.539 3.256 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(OC)c1 14244963 RIVZHPDLSQEJAG-UHFFFAOYSA-N 460.596 3.380 0 40 JGAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 14372432 VMWNWFZBDXMWIJ-UHFFFAOYSA-N 460.562 3.119 0 40 JGAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)N2CCCC2)c1 14628594 QNTBPKJXJMQWCT-DEOSSOPVSA-N 471.623 3.437 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1 15081251 MSLNZPRKACDGCS-UHFFFAOYSA-N 483.546 3.426 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccc(Br)cc1 16678335 UMZSZYUVTQSMGP-UHFFFAOYSA-N 494.455 3.425 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC 19818524 JWPZUTUZOMSRRD-SFTDATJTSA-N 497.548 3.214 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(Cl)cc1Cl 20112250 ZNZLHHJWJYDDRC-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB CCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C3CC3)CC2)c1C 20528424 JLETZHQUFINRPT-UHFFFAOYSA-N 458.916 3.302 0 40 JGAB O=C(c1ccc2c(O)nc3c(-c4ccccc4)nnn3c2c1)N1CCN(c2ccccn2)CC1 21867068 WCJWMGAUEVJDAI-UHFFFAOYSA-N 451.490 3.008 0 40 JGAB CCOC(=O)C1=C(C)N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 22079904 PUISJWLPTRMBBE-SFHVURJKSA-N 454.454 3.379 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(CN2C(=O)NC3(CCCCCCC3)C2=O)CC1 22913280 PDHWFAGQHGSECD-FQEVSTJZSA-N 477.005 3.164 0 40 JGAB CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(Br)ccc2OC)cc1 23026255 ICVVCUKLCKJBOK-UHFFFAOYSA-N 453.358 3.171 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 23142747 BJYYNHZFVJTUFU-INIZCTEOSA-N 471.970 3.300 0 40 JGAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccco1 24587253 ILMNFUPIWDMOFI-JOCHJYFZSA-N 453.564 3.059 0 40 JGAB COC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)CCCCC1 25169077 VYFSRDVMWPNDDW-UHFFFAOYSA-N 460.552 3.126 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cn1 25784285 NPRSDTWNPJPQCC-UHFFFAOYSA-N 450.992 3.052 0 40 JGAB C[C@H](OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)N(c1nccs1)C1CCCCC1 25802552 GWQRFDVKBWZHIY-HNNXBMFYSA-N 470.551 3.106 0 40 JGAB CCOC(=O)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)o1 27914606 OEGYGBBYAFLGIM-UHFFFAOYSA-N 483.546 3.351 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1OC 30955212 UKEIIXITZJDXLV-UHFFFAOYSA-N 450.539 3.325 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1c2ccccc2C[C@H]1C 32896015 QEKFDHVYIXPTHG-SJORKVTESA-N 468.531 3.281 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1 32960700 BPDFLLVBIKEUBS-NZQKXSOJSA-N 494.683 3.100 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(Oc2nccnc2N2CCSCC2)cc1 33170772 JZVDFBBBBWQXQB-UHFFFAOYSA-N 450.520 3.481 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 33469949 POSSKVITPPOWEK-UHFFFAOYSA-N 476.551 3.307 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(c3ncccn3)CC2)cc1OC 35421740 NDANPMQTCDFLDZ-FQEVSTJZSA-N 492.605 3.055 0 40 JGAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 38183590 BLTXOXUUIGMZDZ-OAHLLOKOSA-N 462.293 3.195 0 40 JGAB O=C1C[C@H](c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)N2N=CNC2=N1 38316014 DTEBDOHAOXAXPV-OAHLLOKOSA-N 476.718 3.296 0 40 JGAB CC(C)(C)[C@@H](CN1CCc2ccccc2C1)NC(=O)NCc1ccc(N2CCOCC2)nc1 40150039 WYTGLHSWJZJUCB-HSZRJFAPSA-N 451.615 3.190 0 40 JGAB C[C@H]1CCCCN1C(=O)c1nnc2sc(-c3ccc(I)cc3)nn12 57354623 OBJBMLYUHUZQJI-JTQLQIEISA-N 453.309 3.472 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415135 HYCDDIITAXLZOG-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB O=C1CN(Cc2ccccc2Cl)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63376379 BXFOMQVKVUTUOE-ROUUACIJSA-N 469.788 3.117 0 40 JGAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2 67218095 MFNIJODGAGHPRQ-UHFFFAOYSA-N 469.906 3.277 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 100422546 GRSNZIXTAIBHDL-MGQBIDJDSA-N 498.535 3.328 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222435409 JBDAMODNGRIMNL-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222914568 UPQQJEOSEGTTKF-QHCPKHFHSA-N 487.666 3.444 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223149684 KIRGSFAAEZBSBU-JOCHJYFZSA-N 489.638 3.183 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223483341 VVUGERPWQGBVJR-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224086214 FPMUFCKGTAIZLU-OAQYLSRUSA-N 473.639 3.137 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224195119 AXCBLTZPZJZSLP-HSZRJFAPSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)c(C)c1C 224277623 RQUSROUHWYWGHW-UHFFFAOYSA-N 453.568 3.229 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224323776 BPZMXBRDROLLKW-NRFANRHFSA-N 480.030 3.358 0 40 JGAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 224635119 HGORTBIYXNXMAP-UHFFFAOYSA-N 464.609 3.013 0 40 JGAB CCOc1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224635581 QDNHDXQNTGYPRB-UHFFFAOYSA-N 476.595 3.152 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224716112 PYWWLOLGWCGZJH-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2F)cc1 225242585 LFGZANBOKDXWET-GOSISDBHSA-N 470.522 3.286 0 40 JGAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225516357 VAGSSQSQRFKATR-INIZCTEOSA-N 460.943 3.107 0 40 JGAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)s1 225523978 KENNPIGPNKHGRI-UHFFFAOYSA-N 458.631 3.478 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1 225926434 OKEIWIWEJACDPD-UHFFFAOYSA-N 455.624 3.049 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261107091 XGSQTANXSDFMJL-OALUTQOASA-N 477.602 3.232 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 408616910 DBCOSJGDCDPJTL-UHFFFAOYSA-N 479.986 3.379 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 408969379 MWMSUQKOHXAPNQ-UHFFFAOYSA-N 481.368 3.275 0 40 JGAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1C 409062206 PRORTQCVLCOHQX-SFHVURJKSA-N 467.595 3.097 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585285973 GCNBCQXVYKRUEV-BYXVTNLJSA-N 464.622 3.376 0 40 JGAB Cc1nc(Nc2nccnc2[C@@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)sc1C 585291389 BXUBVCFDHFGWAF-GFOMBABLSA-N 451.600 4.063 0 40 JGAB O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1)c1ccco1 866137 YNAJBYWUKVHHFZ-UHFFFAOYSA-N 490.921 3.425 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O 2126006 DZNOQVMSUSLQIS-OZAJXLCCSA-N 482.533 3.001 0 40 JGAB biogenic NC(=O)COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2407476 YXARNHFQSDJXAY-HRAATJIYSA-N 468.893 3.035 0 40 JGAB COc1ccc(CC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1S(=O)(=O)N1CCOCC1 3358850 OMYVELUJTRHYEX-UHFFFAOYSA-N 487.603 3.329 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)sc2c1CCCC2 3365569 FTADGZCDOGEUNH-UHFFFAOYSA-N 462.988 3.082 0 40 JGAB C[C@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3387382 GFWOMNYAQXQQDH-VIFPVBQESA-N 485.349 3.318 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4373116 CSQWSUFDBYXQPI-SQJMNOBHSA-N 473.533 3.090 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 8601421 AHMVBQUUDIKANT-QGZVFWFLSA-N 483.036 3.453 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8718685 XKZWHPOEWUNOSI-XMSQKQJNSA-N 485.606 3.406 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8750812 GQIWXAHACGEFGR-BVAGGSTKSA-N 463.534 3.055 0 40 JGAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 8918957 TUQNSHCPJUCEFG-UHFFFAOYSA-N 450.543 3.255 0 40 JGAB CCOc1ccc(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCCC1 9051888 HGAZDVJHDHEENJ-UHFFFAOYSA-N 497.621 3.126 0 40 JGAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)N2CCOCC2)CC1 9219096 CDIZZFBVASSGIE-UHFFFAOYSA-N 472.636 3.277 0 40 JGAB COc1ccccc1N1CCN(c2cnn(C34C[C@@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)CC1 9232666 SJUBZRRWKODFGS-ZZYSFQFISA-N 499.011 3.468 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C 9289774 MXFCNLAOHHGVBU-SNVBAGLBSA-N 478.003 3.419 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1 9517905 RVPBDAHHKLFRCW-GFCCVEGCSA-N 474.593 3.025 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccc(OC)cc2)cc1 9562460 NGDLCGVCUUCKQI-UHFFFAOYSA-N 454.552 3.293 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)Nc4ccc(F)cc4)CC3=O)cc2)CC1 9614757 SUJGZMXQJJFTFJ-QGZVFWFLSA-N 459.543 3.238 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cccc(Cl)c1 9724068 VSSBRFZDFKWDIT-PSLXWICFSA-N 457.914 3.146 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1F 9748159 KDYBLFRRDLXKOF-SFHVURJKSA-N 481.977 3.476 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H]1CCOC1=O)n2-c1ccccc1OC 9794725 ULHDTDDNVCXYDO-FQEVSTJZSA-N 475.592 3.472 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1)c1c(C)cc(C)cc12 9872173 MNRYUASEUBHCAE-DEOSSOPVSA-N 466.563 3.274 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 9910173 DCYTZARWJSJIQS-GOSISDBHSA-N 480.590 3.148 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 9974685 TWWAPLPTGFYYJW-AWEZNQCLSA-N 466.943 3.175 0 40 JGAB O=C(NCCc1cccc(F)c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 10101929 RCBULGKQLOSPNS-UHFFFAOYSA-N 456.495 3.005 0 40 JGAB COc1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(OC)c1 10659465 PDIQAWXUZLZVDC-UHFFFAOYSA-N 450.421 3.015 0 40 JGAB CC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 10872549 RTOVQONPNZBULP-INIZCTEOSA-N 473.551 3.004 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C 11476678 VVJAHYTWUYRLSN-BBTUJRGHSA-N 450.601 3.410 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)c(OC)c1 11918770 ONSCJWNBBVMXML-UHFFFAOYSA-N 464.518 3.291 0 40 JGAB COC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1 11991225 FXZIKQAHBQNUJU-CQSZACIVSA-N 454.552 3.429 0 40 JGAB CC(C)c1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1 12414666 RGOXORDTILPJMN-UHFFFAOYSA-N 482.338 3.172 0 40 JGAB O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1 12481339 ALSSZSGHHRAPBF-GOTSBHOMSA-N 465.594 3.217 0 40 JGAB biogenic,in-vitro O=C(CCc1ncc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12730228 ZSIJMGIYKQOJJX-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB C[C@H](Sc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O)C(=O)NCc1ccccc1 12816244 HADVFSXIXHFCFR-KGLIPLIRSA-N 476.396 3.337 0 40 JGAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13109840 JYNZUVYUTJPBGJ-QGZVFWFLSA-N 471.000 3.106 0 40 JGAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC[C@@H]4CCCO4)c3N2)cc1OC 13127853 BSGKMTJSQLLOLN-JOQOYGCGSA-N 454.449 3.469 0 40 JGAB CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13500251 RZTHVDNSDWKQBT-PGRDOPGGSA-N 482.585 3.377 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 14110491 XRRTYNQBXZWODY-SFHVURJKSA-N 494.658 3.385 0 40 JGAB Cc1nnc(SCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)n1Cc1ccccc1 14129506 RLLFQDWAKSKWBT-UHFFFAOYSA-N 473.356 3.298 0 40 JGAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 14134574 VUPYTNDBPDCXDX-UHFFFAOYSA-N 490.585 3.227 0 40 JGAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](C(C)C)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959845 BOXYVJIHBRRNLB-KSYXXAMZSA-N 451.954 3.268 0 40 JGAB biogenic O=C(C1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1)N1CCOCC1 16340042 KNADNWSBNIJLSH-IBGZPJMESA-N 472.636 3.058 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc(Br)c2)CC3)cc1 17050873 GLLJJUQAULEQJH-UHFFFAOYSA-N 479.396 3.411 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCO2 18891781 MPCCCXUQYDSDFT-AWEZNQCLSA-N 450.944 3.387 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20110451 NOSNSWJXPAOJRS-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 20259406 CRTPZDMJCBMNNG-DACLVMHWSA-N 457.504 3.126 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)c1 22108631 OBOKBSYVSHUGHX-UHFFFAOYSA-N 493.545 3.377 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1 22246944 ICBHTXBYUZDQQK-QHCPKHFHSA-N 464.587 3.478 0 40 JGAB COc1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 23552954 PPFLJGBYPGQHKC-GOSISDBHSA-N 482.606 3.247 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1 26113750 FXEGNBAENMGPPL-OAQYLSRUSA-N 492.981 3.098 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCOCC1 26117889 VVWDBMHPXJUSQU-UHFFFAOYSA-N 491.635 3.210 0 40 JGAB CCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32093444 FOFFMBGYMDOTNU-OAQYLSRUSA-N 450.495 3.320 0 40 JGAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C(=O)c2cccs2)CC1 32721535 RWNPUSUAPVAENN-YVXFQLMNSA-N 457.640 3.390 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 32797265 XPVODZAAQSGMTL-QFIPXVFZSA-N 469.538 3.345 0 40 JGAB COc1cc(OC)cc(C(=O)N2[C@H]3CCCC[C@@H]3NC(=O)[C@H]2CC(=O)Nc2cccc(C)c2)c1 36007487 YSEJRABLWRTTQZ-RJGXRXQPSA-N 465.550 3.293 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccc3)CC2)c2ccc(Br)cc21 36365943 BFBDROAAEFURFN-QFIPXVFZSA-N 486.366 3.432 0 40 JGAB Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)C2)n1 40146992 DHCOSOWVFGGASU-YADHBBJMSA-N 472.545 3.427 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2ccccc21 40478457 ISJBVFIVMSNFQV-UHFFFAOYSA-N 471.513 3.335 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)CC1 57364756 YZKCREZSMSFYRN-HSZRJFAPSA-N 451.567 3.203 0 40 JGAB COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@](C)(OC)[C@@]5(O)C[C@@H]43)CC2)c1 59415062 HWGAGESRKNXOOM-UTQXLDHZSA-N 472.626 3.095 0 40 JGAB biogenic O=C(Nc1ncn(Cc2cccc(Br)c2)n1)C1=NN(Cc2ccccc2)C(=O)CC1 195749297 VOARGUDNIBXFJX-UHFFFAOYSA-N 467.327 3.206 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223082348 XBENWEWDTUYZGS-NRFANRHFSA-N 473.639 3.258 0 40 JGAB COc1cc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(OC)cc1Cl 223095236 FCXWBRFCTBIREP-UHFFFAOYSA-N 480.892 3.458 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(OC(C)C)c1 223616565 OBRFALCLBFIBIK-UHFFFAOYSA-N 462.568 3.075 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223732719 MRCUPYZWDQDBNV-GOSISDBHSA-N 475.586 3.068 0 40 JGAB S=C(NCc1ccc2c(c1)OCCO2)Nc1ncc(Br)nc1Br 224050146 WMZRWPNKCYFOON-UHFFFAOYSA-N 460.151 3.259 0 40 JGAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 224362841 CSCBXXWPQPSNPN-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(OC)c3)cc2)S(C)(=O)=O)cc1 224697073 FLWSRZLSHACSLJ-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224873320 FSCJFXYXGVAFQX-LBPRGKRZSA-N 460.430 3.150 0 40 JGAB Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(=O)n(-c2ccccc2)n1C 225544490 FLZLEPITPGEKOJ-QGZVFWFLSA-N 488.997 3.177 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225708028 RYMSSIAYLWKJGV-QFIPXVFZSA-N 473.639 3.401 0 40 JGAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H](Cc2ccccc2)N(C)C3=O)nc(N2CCCCC2)n1 257238552 HLNZQCUCWHSFEV-JOCHJYFZSA-N 461.610 3.471 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260761414 UCPQSZAGJSNHFT-HXUWFJFHSA-N 473.639 3.265 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOCc1ccccc1)O2 260853464 YSEVPGMPZSSPEB-XMMPIXPASA-N 466.559 3.284 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260917351 ZXUZEIBFSQKNBK-LJQANCHMSA-N 477.602 3.150 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260988120 PIDDVDASHALYLT-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1C 408628568 YWSGIZDDKDZVQW-AZUAARDMSA-N 473.595 3.005 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\C=C\c4ccccc4)c(=O)n32)cc1OCC 408933744 KNLYALHVFNIAIT-LWUMUIKWSA-N 490.581 3.481 0 40 JGAB COCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409079388 BAJGOEUNUSQTKH-UHFFFAOYSA-N 489.819 3.446 0 40 JGAB Cc1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 409123221 AQVVNJGODRQMOM-KGENOOAVSA-N 452.532 3.469 0 40 JGAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O 409209879 GOBQYEVGYHIGKT-UQDQQJHMSA-N 472.313 3.291 0 40 JGAB Cn1ccc(NC(=O)CN2CCC[C@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)n1 585273483 WBNHTRAVVBNUIR-INIZCTEOSA-N 489.399 3.667 0 40 JGAB COCC12CCCCN(C(=O)CN3CCCCC3)CCOc3ccccc3C(=O)N(CC1)CC2 643575027 JRSPRCRDHABWHK-UHFFFAOYSA-N 471.642 3.433 0 40 JGAB Cc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 798829 IIWWFUVCRGFGJB-UHFFFAOYSA-N 498.008 3.483 0 40 JGAB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1 2359132 PCVHRRDYFMTMOS-UHFFFAOYSA-N 492.605 3.119 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)n2C)c1 2619817 WQACMLAJINZGKW-UHFFFAOYSA-N 487.651 3.230 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc2c(F)c(F)c(F)cc2s1 3262516 XPORAISJPNTSIO-UHFFFAOYSA-N 485.509 3.306 0 40 JGAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 6156116 ZWZWWTXFTWHBBX-IAGOWNOFSA-N 454.508 3.260 0 40 JGAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OC 6239261 XOSOQRGXRZMSIP-OQLLNIDSSA-N 464.284 3.079 0 40 JGAB Cc1nc(SCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8719417 MJEXDRGZGAXYEJ-INIZCTEOSA-N 469.611 3.041 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccc(Cn3cccn3)cc2)C1=O 8724833 NZRQPVOWNHBXGK-HHHXNRCGSA-N 467.529 3.168 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)c1 8747619 HZCQYUVBXZBQSS-UHFFFAOYSA-N 488.569 3.375 0 40 JGAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 8917553 FEXNDJDPFQWFKM-AOMKIAJQSA-N 483.542 3.323 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1 8995019 SDTZQILHPHBTHH-DEOSSOPVSA-N 472.561 3.318 0 40 JGAB COc1ccc(C(C)=O)cc1Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O 9128668 KQCJHQWLJVUMHF-UHFFFAOYSA-N 460.534 3.324 0 40 JGAB COc1cc2c(cc1OC)[C@@H](C)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 9129449 YENDYKBMEPYAKM-QGZVFWFLSA-N 473.595 3.046 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 9194557 CLIAWICERHEJAP-UHFFFAOYSA-N 481.574 3.287 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc3[nH]c4ccccc4n23)c1 9508218 IIACGBKLUNLVCP-UHFFFAOYSA-N 472.596 3.280 0 40 JGAB COCCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574149 YMQQKZIIKZPTDZ-UHFFFAOYSA-N 491.979 3.401 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc3c(c2)nc(C)n3-c2ccccc2)c1 9671923 FSRWQCWLBUDLKN-UHFFFAOYSA-N 493.589 3.165 0 40 JGAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(-c4ccccc4)cn23)n(C)c1=O 9713407 WQFAEKSRVWGZBN-UHFFFAOYSA-N 477.908 3.022 0 40 JGAB COc1ccc2nc(SCC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)[nH]c2c1 9834338 XERRDQYHSJUGMD-UHFFFAOYSA-N 487.541 3.190 0 40 JGAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccnc2)c1 9972681 OHWNGYRWZCXMGR-NHCUHLMSSA-N 462.458 3.173 0 40 JGAB C[C@@H](SC1=NN/C(=C2\C=Nc3ccccc32)O1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 10213377 ADRBYSWLCNAQDS-ICHPLGEASA-N 453.549 3.371 0 40 JGAB COc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)cc(C)c32)cc1 11692637 WLJCXPBCTZZLFE-QHCPKHFHSA-N 452.536 3.014 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N([C@@H](C)C(=O)NC2CCCCC2)C(C)(C)C)cc1 12473583 JBDCQOUPPHYZOE-UPTQXZAWSA-N 463.644 3.147 0 40 JGAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21 12555389 YEKZDIFJXWBDKE-UHFFFAOYSA-N 451.470 3.344 0 40 JGAB COc1cccc(CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c1OC 12757957 HORHDTYSZPHECG-JOCHJYFZSA-N 480.348 3.436 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 12759052 AWAAQMYERUBQQY-UHFFFAOYSA-N 479.407 3.134 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)N1c2ccccc2[C@H](C(N)=O)C[C@H]1C 12771989 SEQOMXMVINNELY-IUODEOHRSA-N 453.358 3.404 0 40 JGAB CC1(C)Oc2ccc(C(=O)NC3CC3)cc2N(CC(=O)Nc2ccccc2Br)C1=O 12875736 DBHCANATUQHQEP-UHFFFAOYSA-N 472.339 3.484 0 40 JGAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)cc1 13502515 UGLLLHYRDJLNTR-IBGZPJMESA-N 476.581 3.133 0 40 JGAB O[C@H](COc1ccccc1)Cn1/c(=N\C[C@@H](O)COc2ccccc2)sc2ccccc21 13563689 OAHORWXWNJJTCJ-ALJHXRILSA-N 450.560 3.483 0 40 JGAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ccc(Br)cc3F)C2=O)cc1 13653714 LTKWTSNUWQGYES-SFHVURJKSA-N 478.318 3.479 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccc4OC)CC3)c(C)c2cc1OC 13690744 ZVCTXGCWLBZXCB-UHFFFAOYSA-N 452.507 3.019 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1 14010232 DVBBXICPGQDDHO-STZFKDTASA-N 471.469 3.495 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 14015521 YRPFCCMTGOYFOV-RUZDIDTESA-N 497.642 3.163 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 14198817 KPFRLDYYPQCXLP-UHFFFAOYSA-N 497.598 3.131 0 40 JGAB CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)sc1C 15134070 SXEIBVYRVHNYAH-UHFFFAOYSA-N 452.598 3.173 0 40 JGAB O=C(C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 15391000 FONXQBCKCNIMML-KRWDZBQOSA-N 450.944 3.318 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 15440071 VLYJLZNCJYHWKD-UHFFFAOYSA-N 466.987 3.417 0 40 JGAB CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc(OCC)c1OCC 15654389 JHOGQYHMQRVWNM-LBPRGKRZSA-N 450.513 3.227 0 40 JGAB CC[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Br)cc1 15740293 AHXCLUZSYBGYOF-INIZCTEOSA-N 450.358 3.145 0 40 JGAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1[C@H](CO)[C@@H](O)c1ccccc1 16778387 IBRLNTRMFORZEL-QPPBQGQZSA-N 467.529 3.364 0 40 JGAB CC(C)n1c(O)c([C@@H]2c3cc(Cl)cc(Cl)c3Oc3nc(O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O 18039708 XOMQDKLRNRRVGW-LBPRGKRZSA-N 495.319 3.259 0 40 JGAB C[C@@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)c1c[nH]c2ccccc12 19629198 VLGXNLFHWKYKSZ-HZPDHXFCSA-N 465.531 3.143 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1cccc(OC)c1OC 20308371 CAZDJSWSSDCBDN-QHCPKHFHSA-N 494.544 3.086 0 40 JGAB O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1 20503643 ALJLYBFUNQSWPF-RBBKRZOGSA-N 475.589 3.052 0 40 JGAB biogenic,in-vitro CCc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20518364 IVMSTAWTXQNUGE-QUIZSENMSA-N 485.515 3.261 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)CCc3c(C)nc4ncnn4c3C)[C@H](c3ccco3)C2)cc1 21476738 NZNPSAXOAYSBFQ-QFIPXVFZSA-N 486.532 3.496 0 40 JGAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)CNC(=O)c4ccccc4Cl)CC3)n2)cc1 24823253 USGSIDSOWBYNFH-UHFFFAOYSA-N 481.984 3.205 0 40 JGAB NC(=O)N[C@@H](CC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(Br)c1 25263337 QKRXRNYXIMBRIU-FQEVSTJZSA-N 487.398 3.491 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3Oc3ccc([N+](=O)[O-])cn3)C2=O)o1 33803273 ZVUUQNTVQCNESB-MHWRWJLKSA-N 494.416 3.263 0 40 JGAB CCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)nnc12 35528468 OZUOZXSNDGRHDM-UHFFFAOYSA-N 464.595 3.024 0 40 JGAB Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 39573369 OAXOANWFROQLDX-SNAWJCMRSA-N 485.894 3.009 0 40 JGAB O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 39762334 DVCFVKRNOLJYPJ-UHFFFAOYSA-N 462.015 3.085 0 40 JGAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccc(F)c4)CC3)nc2s1 41077380 WSNPYWYTMQIMEQ-UHFFFAOYSA-N 463.538 3.224 0 40 JGAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3ccc(F)cc3)cc2n1[C@H]1CCS(=O)(=O)C1 41105057 IDODBIJGWAVXCQ-IBGZPJMESA-N 479.537 3.230 0 40 JGAB O=C(COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O)Nc1ccc(Cl)cc1 47154590 IRKBKDNCCNZEDA-PXNMLYILSA-N 491.754 3.132 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 56945688 NEPFWTKCIVRRLZ-HSZRJFAPSA-N 464.541 3.023 0 40 JGAB COc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 100427220 NWESBEVABOLDGT-NHCUHLMSSA-N 471.579 3.158 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(CCC2=CCCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3 100431889 GYMWDJYBJPFFMC-OFPPYHMYSA-N 497.661 3.320 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c(OC)c1 102086846 AUDMWXGOGXRDPV-CGEOHKGJSA-N 472.541 3.307 0 40 JGAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224369652 OCJGOXJYTJDYEI-UHFFFAOYSA-N 499.402 3.325 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccccc2SC)S(C)(=O)=O)cc1 224879925 VKSUKUQXSLCYQT-UHFFFAOYSA-N 452.598 3.159 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 225259100 GGBUWYWRHGGVBE-HZPDHXFCSA-N 499.416 3.491 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C)[C@H]4C2=O)c(C)c1 245227441 MXKKWDKRGDXODK-XOAXVKJTSA-N 454.567 3.072 0 40 JGAB COc1cccc(C(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCOCC3)CC2)c1 257247893 JBAXDYGHPBBJLU-UHFFFAOYSA-N 470.541 3.385 0 40 JGAB CN([C@H](C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1)c1ccccc1)S(C)(=O)=O 260793484 KBHVEJSLQWDEOK-FQEVSTJZSA-N 456.568 3.283 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260875622 GSVXVWKGKLMUFV-LJQANCHMSA-N 477.602 3.090 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260926935 VRZYKTRGQTUVAS-WOJBJXKFSA-N 473.639 3.347 0 40 JGAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408554284 CETPSJVUQQFISL-UHFFFAOYSA-N 452.532 3.142 0 40 JGAB Cc1ccccc1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC[C@H]1CCCO1 408572897 BNXYQQVCSQBHMO-QGZVFWFLSA-N 499.365 3.330 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662662 PEBZSZFMPPGRPP-RJYYBVGHSA-N 464.440 3.019 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408662806 POFQZSYWHRXQAZ-YMKFXDTLSA-N 495.757 3.088 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408905757 DIUKSTZDIIEHBE-GFCAVMEOSA-N 478.570 3.206 0 40 JGAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc2nnc3ccccn23)c2ccccc21 575443227 QCRXQYDFKAKMGA-LJQANCHMSA-N 462.554 3.016 0 40 JGAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCn4ccnc4C)c3)C2)cc1 585275182 ZGOANLAMCAOFST-AREMUKBSSA-N 451.567 3.221 0 40 JGAB CN1CCOc2ccccc2CCCCC2(CCN(Cc3cnc(N4CCOCC4)nc3)CC2)C1=O 643562657 XHGLEPVGBGSFRY-UHFFFAOYSA-N 493.652 3.159 0 40 JGAB CN1CCN(C(=O)c2ccnn2C)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O 643581831 CBBTVELPYHRGMW-UHFFFAOYSA-N 496.571 3.075 0 40 JGAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 2616856 ZSUAXEZURHCXCM-AWEZNQCLSA-N 454.508 3.421 0 40 JGAB CCc1cc2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncnc2s1 2619694 KXPFZTDQPGYTOX-UHFFFAOYSA-N 478.621 3.005 0 40 JGAB CCOc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cccc3nsnc23)cc1 3392235 UGKWHXOHCUVGOZ-INIZCTEOSA-N 466.610 3.129 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccc(O)cc3c2=O)cc1OC 3444551 CNZVMARQUKOFNF-UHFFFAOYSA-N 468.491 3.136 0 40 JGAB CCOCCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1 4035190 PLTSZHSLRYESRV-RUZDIDTESA-N 490.560 3.440 0 40 JGAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 6601548 UUSIJQYNBLMMIN-OAQYLSRUSA-N 499.637 3.408 0 40 JGAB COc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C23CCCC3)c(OC)c1OC 8709667 QVHIYJRAHOJWFB-UHFFFAOYSA-N 453.539 3.442 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccccc3)CC2)=N1 8758149 MNKXFUOGYCUENG-XMMPIXPASA-N 469.545 3.484 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Br)cc2)ccc1Cl 8774692 MGESAPMULXVMRL-UHFFFAOYSA-N 489.775 3.077 0 40 JGAB O=C(N[C@@H](C(=O)O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 9059116 OXFHEUYCZURJDE-NZQKXSOJSA-N 472.501 3.358 0 40 JGAB C[C@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c2ccccc2S1 9414635 NWBMAFIWMQWDKC-PSLXWICFSA-N 453.520 3.100 0 40 JGAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)c1 9440795 VEXSDOYGXIELKM-UHFFFAOYSA-N 469.548 3.130 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9468054 AZXOBNRUZZOIHQ-SFHVURJKSA-N 482.514 3.128 0 40 JGAB O=C(COC(=O)COc1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 9539524 ARBBJUMOJOMCGG-WQRHYEAKSA-N 492.912 3.254 0 40 JGAB FC(F)(F)c1nc2n(n1)[C@@H](c1ccc3c(c1)OCCO3)C=C(c1cccc(-n3cnnn3)c1)N2 9684687 HTLHUGKOUHFADH-MRXNPFEDSA-N 468.399 3.100 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NC2CCCCCC2)ccc1F 9748555 WVVDIQBDHMUOJF-IBGZPJMESA-N 467.607 3.023 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2Cl)c(C)c1 9806453 XAMZLTYICHSPKM-KRWDZBQOSA-N 463.987 3.173 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)c2)CC1 9868255 BJVCCLSGWHYTKO-AREMUKBSSA-N 491.613 3.253 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)cc2NC1=O 10218249 CFZRXLSNSLAARW-INIZCTEOSA-N 483.590 3.324 0 40 JGAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c1 10601461 JHZKFNWAPWGYCR-JOCHJYFZSA-N 495.557 3.421 0 40 JGAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccc(Cl)cc3Cl)c2=O)c1 12072295 YLVIGQODFFNOGY-UHFFFAOYSA-N 486.359 3.452 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)c(Cl)cc1Cl 12413979 DXDRVZBLILFCFD-LJQANCHMSA-N 486.421 3.047 0 40 JGAB CN(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)S(=O)(=O)c1ccc2ccccc2c1 12547899 BRAPRLKLJLCKPC-UHFFFAOYSA-N 462.531 3.064 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2)cc1 12557201 VOWDEYRHFBYBSI-UHFFFAOYSA-N 466.515 3.391 0 40 JGAB COC(=O)c1cc(NCC(=O)Nc2ccc(I)cc2C)cc(C(=O)OC)c1 12795626 XIFBFZUTDHZWEB-UHFFFAOYSA-N 482.274 3.223 0 40 JGAB Cc1cc(N2CCN(CC(=O)NCc3ccccc3OC(F)(F)F)CC2)nc(C(C)C)n1 12813499 GPFGUJMFDRFASI-UHFFFAOYSA-N 451.493 3.245 0 40 JGAB COc1ccc([C@H](CC(=O)O)NC(=O)Cc2c(C)c3c(O)cc(C)cc3oc2=O)cc1OC 12891203 NAGFCXNSVNTQHY-INIZCTEOSA-N 455.463 3.007 0 40 JGAB biogenic CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl 12896685 ANMQZMIBDVJZQR-UHFFFAOYSA-N 456.923 3.080 0 40 JGAB O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 12916595 LLBHZYZILUWDDU-UHFFFAOYSA-N 491.919 3.222 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)c(F)c1 12938321 UQLYGBQNTBQYPY-OAHLLOKOSA-N 480.533 3.404 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12992254 MIJUJGRLAPGGLL-UHFFFAOYSA-N 464.469 3.038 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1 13010032 INBDIBAGOPMBMO-UHFFFAOYSA-N 463.523 3.474 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3OCc3c(C)noc3C)nc2c1 13101568 AYZVPTKADTVOGO-UHFFFAOYSA-N 463.446 3.251 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1 13501617 XHWDYGCITPCKGN-UHFFFAOYSA-N 454.527 3.346 0 40 JGAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502769 YGRYDRJCWMGTMS-NRFANRHFSA-N 479.668 3.385 0 40 JGAB COc1ccccc1NC(=O)Cc1noc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)n1 14136173 XSFXFPYXDDILEE-UHFFFAOYSA-N 460.277 3.324 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)c1 14228755 LUDYZJKJMGBAGE-GJZGRUSLSA-N 456.520 3.103 0 40 JGAB COc1ccc(Cc2nn3c(SCC(=O)Nc4cccc(C)c4C)nnc3nc2O)cc1 15882081 FCAZFZRFQHYLPE-UHFFFAOYSA-N 450.524 3.172 0 40 JGAB COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCCC3)n2)CC1 17012649 MWKVWZWKVVRZJL-UHFFFAOYSA-N 473.643 3.202 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1 18073595 OSMATLRDPWRSTJ-UHFFFAOYSA-N 458.580 3.384 0 40 JGAB Cn1c(=O)c2c(ncn2CCC(=O)Nc2cc(C(F)(F)F)ccc2NC2CCCCC2)n(C)c1=O 18184504 HKOUAGHUUPLWKZ-UHFFFAOYSA-N 492.502 3.226 0 40 JGAB COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(CCc1ccc(OC)c(OC)c1)CO3 19882555 IJAKYHHVHJCQDP-UHFFFAOYSA-N 453.491 3.229 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1OC 20017216 SSEHUONOEJWSSH-LBPRGKRZSA-N 458.458 3.161 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1N1CCCC1=O 20459817 JHWATZBSMIJMBY-UHFFFAOYSA-N 491.635 3.487 0 40 JGAB Cc1cc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)ccc1Br 20490754 BSCSOJVECMXOAP-UHFFFAOYSA-N 491.411 3.334 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N 21114819 ZNPJACOVSWUATH-GFCCVEGCSA-N 474.493 3.116 0 40 JGAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 22797259 NMQDZBBZKDDNAW-DEOSSOPVSA-N 495.672 3.500 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCCN(Cc2ccccc2)CC1 23355063 CHYOKSXIVKSONO-UHFFFAOYSA-N 496.652 3.467 0 40 JGAB Cc1nc(COc2ccccc2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 23629416 YXHMKKXFTDDWHT-UHFFFAOYSA-N 464.478 3.177 0 40 JGAB CC[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CCO1 23893763 MTVQXQFEIVUFNL-IBGZPJMESA-N 478.014 3.102 0 40 JGAB Cc1noc(-c2ccc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2)n1 25152904 BUFRCCVAVJIELX-UHFFFAOYSA-N 476.924 3.207 0 40 JGAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 29191485 POMFBQXCEWWRRP-OAHLLOKOSA-N 450.461 3.411 0 40 JGAB COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1 32999574 IAKAGFHGTSAEDJ-UHFFFAOYSA-N 493.629 3.474 0 40 JGAB Cc1cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1F 33310013 ZTOPHRIPSLDRDH-UHFFFAOYSA-N 491.976 3.284 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@@](O)(c3ccc(Cl)cc3)[C@H]2C(=O)C(F)(F)F)ccc1O 35099368 HIHOAKOJWOMIDU-JTDSTZFVSA-N 458.820 3.391 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc(F)cc1 38756032 SBSQZIVJGGZGTI-LBPRGKRZSA-N 476.311 3.074 0 40 JGAB C=C(OCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1 40389025 YYTSMKUZDQXSLX-KSSFIOAISA-N 451.527 3.220 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC(F)F)cc1 44974248 GMBXARUMWMTPRX-KRWDZBQOSA-N 483.471 3.217 0 40 JGAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3ccn(Cc4cccnc4)n3)cc2)cc1 65622276 VEVYCDJPBPSJNR-UHFFFAOYSA-N 484.559 3.203 0 40 JGAB O=C(CCCn1nnc(-c2ccccc2)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 71843684 XRFHEBRLPCVWSP-UHFFFAOYSA-N 474.974 3.197 0 40 JGAB CC(=O)Nc1ccc(OC[C@H](O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 95117081 CMWUUAPLYFKPIJ-HXUWFJFHSA-N 458.536 3.177 0 40 JGAB O=C(c1cc(F)ccc1F)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97124737 SLPDAUAJUNMXEX-FQEVSTJZSA-N 487.894 3.079 0 40 JGAB O=C(c1ccc(Br)cc1)[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1ccccc1=O 199402922 PMBHXGZZXYEINF-HSZRJFAPSA-N 494.389 3.379 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222618367 UKFAFEOFPCRXIO-IBGZPJMESA-N 477.602 3.152 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 222643308 OQUGENOCTYJGAO-HNNXBMFYSA-N 456.511 3.103 0 40 JGAB C[C@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222705789 WMYGOYWPNHGLGU-JOCHJYFZSA-N 493.629 3.182 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222914928 CMPFIEZVEIKCGT-XMMPIXPASA-N 487.666 3.444 0 40 JGAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224244473 DGFGINKULWNXDS-JOCHJYFZSA-N 456.564 3.443 0 40 JGAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224362659 ZBKWHCBPHASXRB-UHFFFAOYSA-N 450.988 3.215 0 40 JGAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225391830 MOKHWRGENWVGFB-UHFFFAOYSA-N 486.594 3.467 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccccc2Cl)cc1OC 225806869 XKKDZJQXEYDJAZ-UHFFFAOYSA-N 473.016 3.027 0 40 JGAB COc1cc(CN(C)C(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC 225948063 BUXNXJVRMAHOKY-KRWDZBQOSA-N 470.975 3.005 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CCN2C)c1 257263294 LPDYXAYFIBLYGP-VWLOTQADSA-N 456.590 3.241 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 261014069 UWALHEYDCZTNTR-GOSISDBHSA-N 477.602 3.232 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3)CC2)cc1C 408556879 FDUMXMSAUHPCJR-UHFFFAOYSA-N 460.596 3.162 0 40 JGAB O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408600350 AGIMGLNNCSVCRJ-SJLPKXTDSA-N 457.379 3.178 0 40 JGAB CN(C)CCCNC(=O)c1ccc2c(c1)OCCCCCNC(=O)CN(Cc1ccccc1)C2 643573060 OYCNZCYAXSDKTE-UHFFFAOYSA-N 466.626 3.049 0 40 JGAB COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 855852 WCMJIHRVKMBMHC-AWEZNQCLSA-N 450.731 3.479 0 40 JGAB Cc1c(NC(=O)COc2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C 1068301 OBFIVXYPQQDZMI-UHFFFAOYSA-N 463.275 3.107 0 40 JGAB CCOC(=O)c1sc2nc(COC(=O)CCc3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2c1C 2648838 NRFPXCLKKNNEDR-UHFFFAOYSA-N 490.534 3.172 0 40 JGAB Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1Cc1ccco1 3318073 IBXKEEXIAXEALV-UHFFFAOYSA-N 478.954 3.446 0 40 JGAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1cccc(I)c1 3351590 HKYNQGKKBDBUIN-FNORWQNLSA-N 451.216 3.215 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 4092437 ORUPLHGKCANMRZ-QHCPKHFHSA-N 458.474 3.088 0 40 JGAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 4400351 MYRITRSOKSNLBD-XMMPIXPASA-N 461.522 3.178 0 40 JGAB COc1ccc(CN(C(=O)COc2c(C)cc(C)cc2C)[C@@H]2CCS(=O)(=O)C2)cc1OC 8384432 VWDCYEZHBYPWRJ-HXUWFJFHSA-N 461.580 3.224 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 8824251 GZOHBCHQFXZJMA-QNGOZBTKSA-N 487.472 3.290 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)C2)cc1 8851588 APOQVRHIBAYPCY-KRWDZBQOSA-N 494.997 3.227 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)n2C)cc1 8897137 RMEVKBDQKIIABA-HNNXBMFYSA-N 467.551 3.259 0 40 JGAB NC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 9199302 WGEVZFQYJPMAOR-OJXRJRMYSA-N 453.473 3.284 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)CC1 9204824 NKEIJHOOVRFCON-UHFFFAOYSA-N 450.568 3.125 0 40 JGAB CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1Cl 9254438 VZGRIDHKNHARFD-LLVKDONJSA-N 494.422 3.360 0 40 JGAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9263864 AJXKVBBDAUWSCP-UHFFFAOYSA-N 480.594 3.415 0 40 JGAB CCn1c(CSc2nc3ccc(OC)cc3[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9377044 PLTJQNVDDPMBGX-UHFFFAOYSA-N 487.607 3.254 0 40 JGAB Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O 9392056 IUFWBQRNJPSUHP-UHFFFAOYSA-N 470.624 3.216 0 40 JGAB CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 9405321 POWOJWFPOWIRPX-IBGZPJMESA-N 481.578 3.283 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1OC 9472302 AODVZBVELBYJCO-UBXANZILSA-N 468.962 3.460 0 40 JGAB CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)c1ccccc1 9519844 JICIHXVTSFZQQW-UHFFFAOYSA-N 467.591 3.481 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 9547954 MSTKKIWTWBHVFN-UHFFFAOYSA-N 485.587 3.439 0 40 JGAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9548611 RLKUQRPGAXWYTG-LBPRGKRZSA-N 485.517 3.459 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 9634495 XWSHJTZOQVKREJ-LJQANCHMSA-N 482.558 3.423 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9716122 MDNOZRIKPDMBSC-SFHVURJKSA-N 477.011 3.325 0 40 JGAB CCOc1ccc(NC(=O)c2cccc3c2O[C@H](C)[C@@H]3C)cc1S(=O)(=O)N1CCOCC1 9836630 JUDMLKOWXUXOIH-JKSUJKDBSA-N 460.552 3.243 0 40 JGAB CCOc1ccc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1S(=O)(=O)N1CCCC1 9866495 SPWPFNWOAQJWAA-UHFFFAOYSA-N 485.610 3.409 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)CC1 10217577 WMZKSXBVKWQNNG-UHFFFAOYSA-N 485.846 3.127 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 11172294 VBNILPVSTSNZKS-KRWDZBQOSA-N 474.579 3.135 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 11357524 CJUWPBZQLSWODY-UHFFFAOYSA-N 469.357 3.121 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2 12267415 FGAZWOAOKZAPFN-UHFFFAOYSA-N 473.888 3.260 0 40 JGAB O=C(c1ccc(I)cc1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1 12276903 LBOUKLYUUJTCAB-UHFFFAOYSA-N 491.377 3.424 0 40 JGAB CCc1ccc(Nc2nnc(SCC(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)s2)cc1 12534784 WCDFNLHHJPXEOZ-ZDUSSCGKSA-N 477.637 3.461 0 40 JGAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COc2ccccc2)n(C)n1 12601961 FBTYPVFOBAESHO-MZKRTTBSSA-N 460.578 3.469 0 40 JGAB biogenic,in-vitro COc1ccccc1-n1c(SCc2nn3c(=O)cc(C)nc3s2)nnc1N1CCCCC1 12634719 FOKNMKBXFBXAAY-UHFFFAOYSA-N 469.596 3.331 0 40 JGAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12638267 JSUWTGIEFJKCRP-IRXDYDNUSA-N 496.541 3.025 0 40 JGAB Cc1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)[C@H]13 12642446 RMGBVVGIUKATAS-DHOSYNFLSA-N 479.602 3.261 0 40 JGAB COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)c1 12701587 VSHXMNPCXGXRRB-SFHVURJKSA-N 462.554 3.138 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)noc3C)cc2)cc1 12760982 MXTCCTONEDUTKM-NRFANRHFSA-N 498.561 3.344 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3c(C)noc3C)cc2)cc1 12760988 MXTCCTONEDUTKM-OAQYLSRUSA-N 498.561 3.344 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12770183 FAYDTFUYMRKAII-VGOFRKELSA-N 487.578 3.067 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nnnn1C1CCCCC1 12775770 QCCPNVFVTIKZSL-UHFFFAOYSA-N 467.393 3.096 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(OC)c(OC)c2OC)CC1 12800138 ZYBOVPPJSLGEIJ-FQEVSTJZSA-N 476.957 3.428 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCc1ccccc1OC(F)F 12827297 SOQIVQPPLYIIGT-UHFFFAOYSA-N 468.400 3.171 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12978600 CBXLVTUEZWSDRJ-KRWDZBQOSA-N 474.579 3.135 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccccc5)c4n3)C2)cc1OC 13083738 WQFPPNISGAHDHH-GOSISDBHSA-N 474.521 3.012 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508286 PHGLEIQBUQIVHP-RUZDIDTESA-N 493.514 3.242 0 40 JGAB O=C(OCc1nc2ccccc2n1C(F)F)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 14121352 JSRQSJVKZRXFOT-UHFFFAOYSA-N 474.489 3.336 0 40 JGAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)Nc1ccccc1C(=O)NCc1ccccc1 14200788 IQYFJSBRMRJJND-UHFFFAOYSA-N 488.544 3.236 0 40 JGAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 14241985 LRVIOXUHZRTTJB-XRHLQHRESA-N 471.513 3.110 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ncc(C)s1 15019644 HEMIEMAMIPMIOU-UHFFFAOYSA-N 480.641 3.068 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008061 PVIONGPVSCTNBQ-NRFANRHFSA-N 456.495 3.141 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(OC(F)(F)F)cc4)no3)N(C)C2)cc1 20464144 SKADYZVTACIHDN-KSSFIOAISA-N 498.483 3.368 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc2c(c1)OCO2 20894800 ZLVZVLZDNYIZCD-UHFFFAOYSA-N 457.533 3.228 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 23242950 VQBUYDBTMQJHRD-HOFKKMOUSA-N 474.557 3.078 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606674 OEILQLTZVUJUJR-GOSISDBHSA-N 484.603 3.113 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCCCCN1C(=O)c2ccccc2C1=O 26470517 DPLXMDGLUVTIMZ-UHFFFAOYSA-N 489.454 3.312 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCN(C(=O)c4ccoc4)CC3)CC2)c(C)c1 31035808 TUAWEMTYZALSDT-UHFFFAOYSA-N 487.622 3.027 0 40 JGAB CCN(CC)C(=O)Cn1nnc2c(sc3nc(N4CCCCC4)c4c(c32)CCCC4)c1=O 32097099 AJUQRFAPSGNOHZ-UHFFFAOYSA-N 454.600 3.139 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)C2=O)o1 33536424 OSKBEGSGCWDEDA-ZDLGFXPLSA-N 494.460 3.483 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccccc1 35023189 BYBPTGAVQPQPDI-ZJOUEHCJSA-N 452.429 3.474 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)CC1 35380353 AKTPHSVYRPWFSW-GOSISDBHSA-N 482.606 3.142 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1C 35388360 DPXQQRQIECDSBB-UHFFFAOYSA-N 466.460 3.129 0 40 JGAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)C12CC3CC(CC(C3)C1)C2 36752501 HKBXDBXRIQCWNM-KENPWYROSA-N 487.666 3.264 0 40 JGAB COC(=O)c1c(COC(=O)c2ccc(N3CCCS3(=O)=O)cc2)nc2ccccc2c1C 40023657 YHXMGOIGFYIABO-UHFFFAOYSA-N 454.504 3.227 0 40 JGAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)N1CCN(Cc2ccccc2)CC1 57487079 NGXJXFWNQFBQIM-UHFFFAOYSA-N 471.517 3.278 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589715 WWZGGVFZDBDOSG-OAQYLSRUSA-N 466.586 3.333 0 40 JGAB CC(C)(C)NC(=O)[C@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]21O3 100431460 FKKFEPRGHABRKM-VQBGDGMRSA-N 483.565 3.091 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 100818600 ISLCBIFKGNHYLJ-AOIWGVFYSA-N 496.566 3.418 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 103964614 ARKOYLGEGZFVAW-OKZBNKHCSA-N 454.596 3.067 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222530096 RXSNCTGETQVLCP-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c2ccccc12 222616481 RHVJBDINWRXPFD-UHFFFAOYSA-N 458.511 3.449 0 40 JGAB CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1 222677907 KTUVGCVFBSBJBY-QGZVFWFLSA-N 476.605 3.472 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222875309 QPRWMYFCZYHYKC-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224172112 JNNOMGXRNBSWGT-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1C 224558351 XJXIKGAJYHFZLF-UHFFFAOYSA-N 466.581 3.147 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1ccc(F)c(F)c1 224798005 SQHFIEBQGKWQPL-UHFFFAOYSA-N 465.566 3.423 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1 225050752 RLJWMULTWMJDOY-UHFFFAOYSA-N 459.593 3.089 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225289805 HCFBJUQKDRRDQS-UHFFFAOYSA-N 456.568 3.496 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550321 PUJPSKTXBZHUTE-QGZVFWFLSA-N 494.013 3.146 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225872008 HEHYCXBRMASYJH-UHFFFAOYSA-N 483.377 3.464 0 40 JGAB C[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)OCCO2 260828936 FXTMXGUMXGQYBL-OYHNWAKOSA-N 474.579 3.160 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260836497 QAJRUTMCDXDKJV-ZIAGYGMSSA-N 468.959 3.152 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260889325 QIKGSLFCNPJIIC-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260947546 WGZGULKGZMYIRZ-MRXNPFEDSA-N 487.043 3.476 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 261011162 UHZXPOKXTONFLU-ROUUACIJSA-N 480.030 3.438 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 408532184 NLOQCAKOVQYHKQ-UHFFFAOYSA-N 468.575 3.220 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408658733 ILOSSZUBYGDRAX-MSQQIKOBSA-N 474.557 3.373 0 40 JGAB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC 409031403 AMLJLYAMVYTCFD-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N(C)C[C@@H](O)CO)ccc21 643575460 JXORVBWZYJFSTB-XMMPIXPASA-N 461.647 3.277 0 40 JGAB COc1ccc([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)cc1 1547139007 YKYOCGHVCRMXQD-FPOVZHCZSA-N 462.502 3.254 0 40 JGAB biogenic Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl 1775937447 CJEJFFCPVBZSIE-OAHLLOKOSA-N 499.372 3.115 0 40 JGAB Cc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc(Br)cc4)CC3)C2=O)cc1 1888916689 ZXJIJFYZYGTHRR-UHFFFAOYSA-N 456.340 3.484 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1 922245 SJIHMTFZYHMDSY-UHFFFAOYSA-N 452.602 3.118 0 40 JGAB CCCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 930433 YUEMHMQKGJDRQR-UHFFFAOYSA-N 475.659 3.430 0 40 JGAB CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1 1003064 IVYWIONTPKLZKT-WLGHQHAYSA-N 483.597 3.399 0 40 JGAB COC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1 1320937 UHFGNZKBZMNBBB-UHFFFAOYSA-N 462.487 3.356 0 40 JGAB NC(=O)c1ccc(-n2nc(C(=O)NCc3ccccc3)/c(=N/C(=O)c3ccc(Cl)cc3)s2)cc1 1409796 VLCRDIYUTSRJAL-COOPMVRXSA-N 491.960 3.357 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 2630459 ASOYCDCYUXKQAJ-FQEVSTJZSA-N 457.939 3.487 0 40 JGAB COC[C@H](C)n1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O 2648136 YVJXSROIMTXWMJ-INIZCTEOSA-N 493.589 3.133 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 3544717 QTECEPSGAICOQP-SFHVURJKSA-N 456.564 3.304 0 40 JGAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC(C)CC1 6149505 BJGZWETXPHRLQP-NRFANRHFSA-N 452.559 3.252 0 40 JGAB O=C(Cc1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 6507150 OAFMYYRGGPIMQF-OAHLLOKOSA-N 468.970 3.227 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccc2ccc(=O)oc2c1 8687569 OFHHCDPGRNNSOJ-UHFFFAOYSA-N 468.506 3.445 0 40 JGAB CN(Cc1ccc(Br)cc1)C(=O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 8749764 NEZHCWKSJJVQLD-UHFFFAOYSA-N 481.290 3.285 0 40 JGAB COc1ccc(C2(CN3C(=O)[C@H](CCC(=O)NCCCc4ccccc4)N=C3O)CCOCC2)cc1 8765036 OCYQFFCXBXOORT-DEOSSOPVSA-N 493.604 3.397 0 40 JGAB biogenic CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1 9126086 OYXBLZJOKPBTHQ-UHFFFAOYSA-N 456.524 3.175 0 40 JGAB C[C@@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9207089 VMBTZFYGUNCTLP-NVXWUHKLSA-N 456.593 3.500 0 40 JGAB CC(C)C[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9216245 IVSKKBYSIIJDHG-NAZDKBRTSA-N 451.954 3.349 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cn3nnc(-c4cccs4)n3)c2)c1 9220145 VNHHVKGOIHGDBP-UHFFFAOYSA-N 468.564 3.458 0 40 JGAB CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCc2ccccc21 9263494 QIXJDDMGQKFDJY-UHFFFAOYSA-N 451.552 3.169 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9315500 SMNGGYUSVMXNRR-UHFFFAOYSA-N 496.589 3.459 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 9339727 ZNZFYKRJBRMXOO-PRWBYUBPSA-N 484.961 3.079 0 40 JGAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)C2CC2)cc1 9516697 NBJHZBUBGZBQQK-QZTJIDSGSA-N 458.580 3.298 0 40 JGAB CCCn1c(=O)n(CC(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCC3)c2)c2ccccc21 9602345 VISVZURLXVGAFS-UHFFFAOYSA-N 486.594 3.035 0 40 JGAB CCCn1c(COC(=O)c2ccc(F)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9610171 ISIYEESGLUEBFR-UHFFFAOYSA-N 479.505 3.102 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCOc2ccccc2F)cc1 9728265 VXPOSANCCVHSPS-FQEVSTJZSA-N 484.553 3.057 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCC2=CCCCC2)c1 9749115 OZEDPXTUCQPBRN-JOCHJYFZSA-N 475.655 3.360 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 9796530 BMLDFMZHDBVYTD-UHFFFAOYSA-N 450.882 3.261 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2ccccc2OC)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973782 QOWZBHVGTAMLSG-UHFFFAOYSA-N 498.561 3.140 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 11858152 VJFTWRORRBYCRX-UHFFFAOYSA-N 462.471 3.190 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCCC2)cc1 11998685 QBVHZVFVDCJFNK-QHCPKHFHSA-N 485.606 3.109 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2CCCC2=O)ccc1N1CCCCC1 12532516 GJNXCFPYOJFJDY-UHFFFAOYSA-N 486.594 3.047 0 40 JGAB Cc1nc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCC3 12533452 RXGQNOBPYAZZTF-CQSZACIVSA-N 453.655 3.252 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc(F)c2)NC(=S)N1c1ccc2c(c1)OCCO2 12553417 NMPXUNWHUGCHLV-JOCHJYFZSA-N 469.538 3.166 0 40 JGAB Cc1cc(C(=O)CN(C)S(=O)(=O)c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12599286 CKYJESGJVSIERU-UHFFFAOYSA-N 498.630 3.457 0 40 JGAB CN1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H](c2ccccc2)C1 12862969 YVNSYQMJTPGIOZ-DEOSSOPVSA-N 455.624 3.309 0 40 JGAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12940955 PKFTTWWKFRDSJZ-UHFFFAOYSA-N 493.557 3.455 0 40 JGAB CCc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=S)[nH]2)cc1 13063561 LZHNWQGYYZCWKM-UHFFFAOYSA-N 457.625 3.443 0 40 JGAB O=C(O)COc1ccc(C=C(C(=O)NCCc2ccccc2)C(=O)NCCc2ccccc2)cc1 13129643 SMEANTLYOFNCIP-UHFFFAOYSA-N 472.541 3.251 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 13164760 BGXIMZJSAKGRQY-XUZZJYLKSA-N 463.515 3.150 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)c1 13649014 JCHDRWSGTUOJOP-UHFFFAOYSA-N 489.638 3.281 0 40 JGAB CC[C@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cc(C)on1 14249469 MZXLUHJLFHTKRM-KRWDZBQOSA-N 479.555 3.130 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)ncnc32)cc1 15884118 XCTZRWMIMPUDLU-UHFFFAOYSA-N 485.573 3.183 0 40 JGAB CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959753 BDZUWLQMKUOURQ-TUAOVVRQSA-N 479.580 3.455 0 40 JGAB biogenic C[C@H](OC(=O)CCn1nc(-c2cccs2)oc1=O)C(=O)Nc1ncc(Cl)cc1Cl 16366445 JVODSWOYMHVMMU-VIFPVBQESA-N 457.295 3.227 0 40 JGAB O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCCC2)c(=O)c2ccccc21)NCc1ccccc1 16840482 YJRYNXHVSZAIIP-UHFFFAOYSA-N 490.604 3.099 0 40 JGAB O=S(=O)(c1ccccc1F)N1CCN(C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1 17740497 UBPJRDFOPNETDW-HSZRJFAPSA-N 484.593 3.299 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 17975971 RCJCAVHTCVWBRN-MCRSOVSTSA-N 460.324 3.007 0 40 JGAB CCN(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 20014732 XIRSLACAPBGZGJ-UHFFFAOYSA-N 461.367 3.338 0 40 JGAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)c12 20265061 LRQSNZUJSZYTLD-UHFFFAOYSA-N 478.593 3.428 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1OC 20490212 UUHSKXAUCSCUSM-DEOSSOPVSA-N 482.558 3.285 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(-n2ccnc2)cc1 20491321 YKUUYDRVSXGAJI-UHFFFAOYSA-N 468.579 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(Nc4ccc(C)cc4)nn3)CC2)cc1C 20555133 GZJMHTVGUREFTJ-UHFFFAOYSA-N 453.568 3.357 0 40 JGAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NCc1ccco1 20574028 KKIZFUIHXZYWFT-HSZRJFAPSA-N 451.479 3.015 0 40 JGAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1OC 22599487 IIVMJSWDJXAMKH-MDZDMXLPSA-N 471.985 3.221 0 40 JGAB COc1ccc([C@H](NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c2ccccc2)cc1 22928398 AHIFHSKVZPEWBL-RLPNJSHFSA-N 492.664 3.023 0 40 JGAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 23322619 TXOMOQXPYCAHTO-HSZRJFAPSA-N 468.579 3.028 0 40 JGAB CCOc1ccc(NC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)cc1S(=O)(=O)N(C)C 24773013 FRPIMGFBYBOLIL-QGZVFWFLSA-N 483.999 3.431 0 40 JGAB CCOc1cccc(COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC(F)F 24828764 ZWDWECOVZKGVFX-UHFFFAOYSA-N 471.478 3.065 0 40 JGAB Cc1sc2nc(COC(=O)c3sccc3S(=O)(=O)N3CCCCC3)[nH]c(=O)c2c1C 25057863 PGPFSCNBGQUXAB-UHFFFAOYSA-N 467.594 3.195 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 25154877 GJHKESWBUNIKBN-NVXWUHKLSA-N 485.027 3.022 0 40 JGAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C)CC3 25542227 ZYCWKFKINFXYJI-DEOSSOPVSA-N 483.590 3.135 0 40 JGAB O=C(Nc1nc2c(s1)CCC2)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 25769003 HBOUHIZTTFMMGT-UHFFFAOYSA-N 457.533 3.456 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N1CCC(NS(=O)(=O)c2cccs2)CC1 26112424 XQOGBIWFODRYHC-ONEGZZNKSA-N 454.957 3.113 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)c1 30133575 RGJRTRUJDHHCOM-UHFFFAOYSA-N 483.512 3.042 0 40 JGAB Cc1cccc(Cn2nccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 30527036 HUANFYYETNBNEH-IBGZPJMESA-N 456.543 3.418 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640257 HEXJAPAUKMNSCI-LEWJYISDSA-N 471.604 3.220 0 40 JGAB C[C@@H]1O[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 33358935 UTEZHORWKBBBND-FKQKUNFOSA-N 476.481 3.400 0 40 JGAB in-vitro O=C(c1cnc2c(c1)c(=O)nc(O)n2Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 36393111 ZFDFOLASHZQLTB-UHFFFAOYSA-N 475.936 3.161 0 40 JGAB C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1 40389023 YYTSMKUZDQXSLX-KBXCAEBGSA-N 451.527 3.220 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2occc2CS(=O)(=O)c2ccccc2)CC1 57296837 FELCKMWWSIDJKD-UHFFFAOYSA-N 495.601 3.267 0 40 JGAB CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(S(=O)(=O)c2cccs2)CC1 57774409 PKTBYPYQNLJXNN-QFBILLFUSA-N 451.589 3.247 0 40 JGAB CCOC(=O)[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Cc1ccccc1 58134538 PBZWDMDVMPLARL-LJQANCHMSA-N 458.505 3.355 0 40 JGAB Cc1cc(NC(=O)C2CCN(C(=O)C[C@](O)(c3nc4ccccc4o3)C(F)(F)F)CC2)no1 58312203 BLFLPCZGZRMCRL-FQEVSTJZSA-N 466.416 3.142 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205134 HTZWFJSBBJCWSX-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB O=C(c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1)N1CCN(c2ccccc2F)CC1 71768214 QDXTYCCYKOSWDN-UHFFFAOYSA-N 459.485 3.296 0 40 JGAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)NCc4ccccc4)cc3)[C@H]2CO)cc1 72321323 HLYSNYZOMDYFIP-AOYPEHQESA-N 475.545 3.478 0 40 JGAB biogenic,in-vitro COC(=O)C1=C(CN2[C@H]3CC[C@@H]2CC(O)(c2ccccc2OC)C3)NC(=O)N[C@@H]1c1sccc1C 100472920 DHDKDDDVUNEPLR-NJIRNPIYSA-N 497.617 3.361 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 100737350 YGBTZOLEGPOZQC-WBVHZDCISA-N 476.714 3.400 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222939676 BKQNUHZNTRDLJY-QGZVFWFLSA-N 486.421 3.313 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223102081 UDTUHDMNSHBLKV-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223792609 OGFNLEBNJCNFLT-GOSISDBHSA-N 480.030 3.358 0 40 JGAB C[C@@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccc(S(C)(=O)=O)cc1 223886420 RZVSZZQTMIRMOC-QGZVFWFLSA-N 472.588 3.406 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1 223897801 LEUOHDULCOYFOJ-UHFFFAOYSA-N 492.604 3.473 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224238547 SOIOKFVQRXTCKM-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCOc2ccccc2Cl)CC1 224346859 PSBDNPXXZCYLHD-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB COc1ccc(N(CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 225317030 AQTAFFIZZYSDJX-UXBLZVDNSA-N 471.623 3.099 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(N4CCCC4=O)c3)C2)cc1 225526196 XUJKBCQEGWLDKM-LJQANCHMSA-N 455.580 3.470 0 40 JGAB COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)C)cc1 225677917 URRRELNUFWBLOJ-SFHVURJKSA-N 465.550 3.013 0 40 JGAB Cc1nc([C@@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CCO 257206068 BBQSMVQTSSYLAI-QFBILLFUSA-N 477.583 3.225 0 40 JGAB CN([C@H]1CCCN(C(=O)c2ccccc2Cn2ccnc2)CC1)S(=O)(=O)Cc1ccccc1 257283794 OZWHSXLDBKHLIX-QHCPKHFHSA-N 466.607 3.388 0 40 JGAB CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@@]4(CCCN4Cc4ccccc4)[C@@H](O)C3)sc2c1 257315720 VCNKQLXJQJVXQH-OZXSUGGESA-N 493.633 3.295 0 40 JGAB CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(=O)n(CC(=O)NC3CCCC3)c2)n1 257341497 ZKOQJHCXATWRTM-QFIPXVFZSA-N 488.592 3.028 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260572280 MJQHUYIJIHTPNP-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260717311 FVIGAUNZZSURGM-GOSISDBHSA-N 480.030 3.356 0 40 JGAB C[C@H](NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260951592 YNYORUFUDSXQKU-KBPBESRZSA-N 492.541 3.141 0 40 JGAB CC(C)N1CCN(CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn12 306136142 PKMXSTQEKVUTHI-NRFANRHFSA-N 452.628 3.240 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408661648 GCFAMUUWPPJBQZ-UHFFFAOYSA-N 469.494 3.112 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(C)=O)c2)cc1 408663151 LOPVQTAGIGKSID-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1 408670710 XSSGUNNFRODMCE-IWMITWMQSA-N 478.501 3.194 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 408677071 AAAIUOXRTFFEBR-UHFFFAOYSA-N 480.274 3.283 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1OC 409057718 LWMYQCWNKCZEAA-SMAHKZHFSA-O 458.538 3.337 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)cc1 409412368 VIBGQXPGIGKOTQ-UHFFFAOYSA-N 475.548 3.120 0 40 JGAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CC[C@H](O)CC1 524731834 MBFDTWFXMZBDLY-BFYDXBDKSA-N 451.475 3.169 0 40 JGAB biogenic Cc1cc(C)n(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cccc(F)c4)C3)c2)n1 585281958 VPIQLOQFDBNTDO-SVBPBHIXSA-N 483.584 3.485 0 40 JGAB COc1cc([C@H](CC(=O)N[C@H](CCSC)c2nc(C)no2)c2oc(C)cc(=O)c2O)ccc1O 604404859 HGUPVDZJIRNAEV-JKSUJKDBSA-N 489.550 3.192 0 40 JGAB biogenic CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3C[C@H](C)O[C@H](C)C3)cc2C1 643575325 HQDSKGXDYOATII-OYRHEFFESA-N 459.631 3.144 0 40 JGAB N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(C(=O)N2CCNC(=O)C2)cc1 1547212360 UKXOUNGARFSOTJ-UHFFFAOYSA-N 459.531 3.149 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C 3408290 ZIVLHFHFBXCZRZ-UHFFFAOYSA-N 484.530 3.254 0 40 JGAB CCn1c(CSc2nnc(C)n2-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 3437945 QEIFDWSTGLDXKF-UHFFFAOYSA-N 456.597 3.488 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2)cc1 8383812 OOCDGYINWDHTBW-UHFFFAOYSA-N 497.592 3.374 0 40 JGAB CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(OC)cc1 8642528 GHSQLBPRRWLQKR-GOSISDBHSA-N 477.443 3.178 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 8704873 GEWMCVVHNZUTLG-QHCPKHFHSA-N 488.654 3.477 0 40 JGAB Cc1sc2nc(CSCC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)[nH]c(=O)c2c1C 8753176 PLMIPWWREYHDPE-UHFFFAOYSA-N 451.595 3.113 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C(=O)Nc3ccccc3)CC2)cc1 8965671 BBFJIVOGASTNER-UHFFFAOYSA-N 493.585 3.159 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)nc(O)n(CCc2ccc(OC)c(OC)c2)c1=O 8971403 XPKTVUCYAJWAFX-XMMPIXPASA-N 490.560 3.363 0 40 JGAB biogenic COc1cc(OC)c(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1Cl 8994605 YTCNSNZHGOIWAK-FPTDNZKUSA-N 490.896 3.173 0 40 JGAB biogenic CCCn1c(SCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)nc2sc(CC)cc2c1=O 9128109 UCALORKCJPLSJX-NSHDSACASA-N 450.586 3.041 0 40 JGAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)cc1 9159606 KHXSEXWKYJRCBJ-SFHVURJKSA-N 459.550 3.440 0 40 JGAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1ccc2c(c1)OCO2 9257445 RAJVILZDXGCLGQ-UHFFFAOYSA-N 459.568 3.051 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 9320086 WKYRGINHWHAMES-ZHSNQQFMSA-N 455.436 3.445 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 9411808 AHGVGNLYYHXFMY-GOSISDBHSA-N 451.614 3.085 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9467816 UAKMWONGSBRHJZ-UHFFFAOYSA-N 476.562 3.050 0 40 JGAB Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1NC(=O)c1ccccc1 9518030 UVHPUHDQWDQROQ-UHFFFAOYSA-N 463.441 3.354 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C 9749448 ADVPIMJJYLOPET-IBGZPJMESA-N 473.595 3.000 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(Br)cc1 9761837 AMMZCYJXVWSOPT-UHFFFAOYSA-N 490.285 3.328 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1=O 9780692 ZMVJHUTWWKOYBI-HSZRJFAPSA-N 480.525 3.010 0 40 JGAB Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12481543 AVPLKVSERCUXRN-LVXARBLLSA-N 487.560 3.398 0 40 JGAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)cc1OC 12583481 GRVDJYDJHQJRER-UHFFFAOYSA-N 485.356 3.403 0 40 JGAB CCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 12643440 VKLLZUDUPZWRCG-UHFFFAOYSA-N 451.593 3.493 0 40 JGAB CC(C)COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12976215 DAINZOMJNQGJTA-UHFFFAOYSA-N 474.579 3.029 0 40 JGAB C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13068831 BGDOAJPPLCDLDG-LBPRGKRZSA-N 455.868 3.002 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565603 MHHYLMLXJYCRBV-SANMLTNESA-N 493.629 3.165 0 40 JGAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 13680276 HLGJQBNDZXTJOA-UHFFFAOYSA-N 456.495 3.451 0 40 JGAB O=S1(=O)CC[C@@H](n2nc(-c3ccccc3)cc2NS(=O)(=O)c2cccc(Cl)c2)C1 13724432 RFLMCWSRTFTDLU-MRXNPFEDSA-N 451.957 3.364 0 40 JGAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)C(=O)[C@@H]2C)cc1 14117817 MPXHYHSPWPPXRE-IBGZPJMESA-N 498.605 3.356 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14185797 JOZPSKBJOFFVDO-CYBMUJFWSA-N 475.571 3.036 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 14374970 OQPWODYZGKFRTN-UHFFFAOYSA-N 464.540 3.148 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019698 YQIQCJLREUGVJW-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)cc21 15781525 CCRJNGJXHORPMN-UHFFFAOYSA-N 465.597 3.184 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 15987296 FKVIXTHPPDJASZ-ORGXJRBJSA-N 454.324 3.030 0 40 JGAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16293571 BHGVEWAVCRTEHG-UHFFFAOYSA-N 470.288 3.190 0 40 JGAB O=C(Nn1cnc2scc(-c3ccccc3)c2c1=O)c1ccc(=O)n(CCOc2ccccc2)n1 17172323 VETJEXGXYJRKSB-UHFFFAOYSA-N 485.525 3.145 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19500795 CEHDLBQCOWSSTJ-UWHHFBIGSA-N 452.482 3.190 0 40 JGAB O=C([C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCN(CCO)CC1 19944106 IUHFOIMUPLVDDB-HXUWFJFHSA-N 495.023 3.201 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 20457884 XFVUOJYAXBHSNX-JOCHJYFZSA-N 474.623 3.337 0 40 JGAB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 20467195 ABFIMAFRRXSRLO-GVGXLFMHSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1 20486668 NVACMWYXXFZDIF-UHFFFAOYSA-N 452.945 3.424 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)OCc3cc(=O)n4cc(C)ccc4n3)nc3ccccc32)cc1 22030578 AYMFKHNWRBFABO-UHFFFAOYSA-N 496.523 3.387 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 22159443 QPXRGRZNDSTDMW-CQSZACIVSA-N 461.312 3.301 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 22278286 XSMVYGTVOGOJFM-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@H](c1ccco1)N1CCCC1 25155297 HZAADMJMIRYIGG-MRXNPFEDSA-N 450.465 3.239 0 40 JGAB C[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 32863183 CPYDXAFWXOGBDI-HNNXBMFYSA-N 471.501 3.287 0 40 JGAB Cc1cc(C(=O)COC(=O)CCNS(=O)(=O)c2cccs2)c(C)n1Cc1cccs1 32945143 XXSFALVKEOFGHN-UHFFFAOYSA-N 466.606 3.371 0 40 JGAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 32945223 RMWYQNDQYMTXHX-UHFFFAOYSA-N 468.575 3.489 0 40 JGAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)N3CCCCCC3)ncc2S1(=O)=O 33039632 GDCOHVKUSJMMFQ-UHFFFAOYSA-N 452.989 3.430 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)N1CCC(Cc2ccccc2)CC1 39990552 IFJKHLGUUBANJX-UHFFFAOYSA-N 458.628 3.262 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)CCn2nc(-c3ccc(F)cc3)ccc2=O)CC1 41252925 VRLGGIJUPNJTRK-UHFFFAOYSA-N 450.514 3.187 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2nc(N3CCSCC3)sc2c1=O 45970649 XBGXZEOCHRZECH-UHFFFAOYSA-N 465.988 3.015 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(CCCOc3ccc(OC)cc3)CC2)cc1OCC 58006777 NDMBNPQEMFFMSE-UHFFFAOYSA-N 478.611 3.268 0 40 JGAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCO[C@@H](c2ccccc2)C1 61718640 XJFHPXJPKKACRZ-HXUWFJFHSA-N 454.324 3.273 0 40 JGAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 100776498 CSEIMFYFORZMLJ-FYZZASKESA-N 489.613 3.400 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)c(C)c1 102248120 DVBFMVWSOXUPSE-XMMPIXPASA-N 477.586 3.095 0 40 JGAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)C(=O)NC(N)=O 103858839 VWTWYHLHACBMII-NWFCWYBLSA-N 459.458 3.191 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4ccc5c(c4)OCO5)c3)C2=O)o1 108925663 NSOVVKUIRHMDST-GRSHGNNSSA-N 476.441 3.467 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4cccc(C)c4)no3)s2)cc1 222871094 MLBXITUEPVUGDC-UHFFFAOYSA-N 484.563 3.278 0 40 JGAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1)c1ccc2c(c1)CCCC2 223063977 VYTPEGYRZAIBFW-HSZRJFAPSA-N 472.607 3.476 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NC(C)(C)C)s2)cc1 223528373 HXPPTAKZTDSNHK-UHFFFAOYSA-N 473.580 3.428 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)s1 223650312 CSPTUSOQJBTQOE-UHFFFAOYSA-N 457.537 3.026 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224070644 LBPAQVUWCMGRCO-UHFFFAOYSA-N 469.401 3.336 0 40 JGAB C[C@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224315851 WHOMCPDJUFPJLT-INIZCTEOSA-N 452.960 3.087 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224531261 CMHGHKJXIJTBKK-NRFANRHFSA-N 477.602 3.171 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2Cl)no1)Cc1ccccc1Cl 224760428 LBZFVQHMHOBFSX-UHFFFAOYSA-N 469.350 3.121 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)ccc1OC 225308462 KITKMOKSOZBLNL-FCHUYYIVSA-N 451.552 3.489 0 40 JGAB 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JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662722 PGWVAYGKDMHQOJ-NHQIJDEQSA-N 489.366 3.071 0 40 JGAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c(C)cc1Br 408669283 VOLZVCHPDFTRRM-UHFFFAOYSA-N 459.296 3.234 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4C)c(=O)n32)cc1OCC 408933752 KOAWPSWLAUMSDQ-XUKJQLKWSA-N 478.570 3.124 0 40 JGAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 409376098 UINKSBWYAJFZJA-HNNXBMFYSA-N 462.293 3.195 0 40 JGAB C[C@]1(c2ccc(NC(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)cc2)NC(=O)NC1=O 518462195 SYTKHJCQBAWWGJ-XMMPIXPASA-N 458.453 3.109 0 40 JGAB CN1C(=O)[C@]2(CCCN(CC(=O)N3CCSc4ccccc43)C2)C[C@@H](O)[C@@H]1c1ccccc1 2037873543 UVKSSJCTGUFWHQ-LJGDZFJRSA-N 465.619 3.172 0 40 JGAB Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O 596810 YNDYDETWRDHMLW-UHFFFAOYSA-N 487.604 3.094 0 40 JGAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@@H]21 2329108 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476.518 3.362 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)c1ccccc1 13165067 PWDOMNUZQXPHIM-GOSISDBHSA-N 484.512 3.107 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13508789 BWGWKLOXFFNIHY-RUZDIDTESA-N 457.534 3.277 0 40 JGAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 13770840 OLCWJQRWVHZNOK-WZYRSQIMSA-N 454.461 3.343 0 40 JGAB COc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 13847107 VZBDEGQSKONUBB-UHFFFAOYSA-N 482.558 3.320 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc(-c3ccccc3)nc21 14135562 PNDCFBJBDVGTDW-UHFFFAOYSA-N 474.609 3.450 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 14257313 WPVUJHCNRJPVHH-YWFITGJYSA-N 454.935 3.157 0 40 JGAB COC(=O)c1cc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)ccc1OC 15723349 AYUCXSIHVNQBRS-UHFFFAOYSA-N 455.536 3.218 0 40 JGAB O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 16151135 IHZUOIZEYCNELP-UHFFFAOYSA-N 484.541 3.165 0 40 JGAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1C 16644339 RQKNBOFRMNXKMB-UHFFFAOYSA-N 459.587 3.192 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1N 16756064 JIERPUHEEXXQMF-UHFFFAOYSA-N 470.299 3.439 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N(C)C3CCN(C)CC3)c12 16992679 KBGMHNJVDUBHIA-FQEVSTJZSA-N 499.612 3.072 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccc(F)cc2F)cc1 17041445 ZZLSFASELXRVJP-UHFFFAOYSA-N 460.506 3.009 0 40 JGAB C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18124473 OPUIRHIDKIKKRY-HNNXBMFYSA-N 450.520 3.490 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)[C@H](Sc2nc3ccccc3[nH]2)c2ccccc2)cc1 20100332 XLNQLPZJNCMXRJ-HXUWFJFHSA-N 452.561 3.360 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 21526502 JZARXIQKPOTFRL-RTBURBONSA-N 459.612 3.413 0 40 JGAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 21906348 YELZEDRSFKLHQU-UHFFFAOYSA-N 476.938 3.016 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1 22271252 RTQQQFUWJSXPSB-DEOSSOPVSA-N 452.576 3.334 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1 23155547 CVZLEBISOZHLND-UHFFFAOYSA-N 493.585 3.483 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1nc3ccccc3c(=O)n1CC(N)=O)CC2 23982683 BBRRCKQNBISFKC-MHZLTWQESA-N 484.556 3.047 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)s1 25778259 YMPZQUBNBFCYHL-UHFFFAOYSA-N 453.636 3.317 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccccc1 26570519 SDVAZAJOPWZLIW-MTGKDYNDSA-N 470.497 3.400 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1 26893036 MZKXJFCJZJDILT-FQEVSTJZSA-N 479.650 3.446 0 40 JGAB COc1cc(CNC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc(OC)c1OC 27133545 MGQPDVUQQBSKIK-UHFFFAOYSA-N 481.530 3.203 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(C)cc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32639998 UDWMOZBBJZAEDD-SFTDATJTSA-N 471.604 3.220 0 40 JGAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 32760552 AWJMLIAHMXFFML-NWRQFHISSA-N 485.654 3.325 0 40 JGAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1 35127757 STFJPTRAMVNICL-UITAMQMPSA-N 492.557 3.336 0 40 JGAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1 36359711 IQLYOTIZBNEQLG-XZOQPEGZSA-N 463.559 3.486 0 40 JGAB CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 36384706 WKSYIOVHNGUOPV-UHFFFAOYSA-N 459.637 3.232 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CC[C@@H](C)C2 37215199 KKPDFCXGPDXGIU-DYLQQFDBSA-N 494.635 3.374 0 40 JGAB CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)cnc32)cc1 38486769 CPUDPCXATSZCPL-UHFFFAOYSA-N 494.309 3.237 0 40 JGAB CCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40395938 DZPJWABQBUGGHW-UHFFFAOYSA-N 474.908 3.471 0 40 JGAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 44901056 AHFUWJCHAXUXGP-QHCPKHFHSA-N 460.596 3.374 0 40 JGAB COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5ccc(OC)c(OC)c5)no4)ccc3c2=O)cc1 67341520 RSGLNYSZTAYIIL-UHFFFAOYSA-N 472.457 3.422 0 40 JGAB O=C(Cn1ccccc1=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 97994309 YFYQAXLFZMJKFW-OQLLNIDSSA-N 452.319 3.008 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1Cl 100036774 WEKSTXHKDAKTAB-SJORKVTESA-N 494.708 3.482 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]43)n2)cc1OC 101261205 BYZZEYIZPGGQMZ-OALUTQOASA-N 482.884 3.291 0 40 JGAB O=C(CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C1=O)Nc1ccc(Cl)cc1 101262697 SBGLIQTXHWBQOE-HQFGVMTBSA-N 487.990 3.227 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223005357 BYQKYHGODJLOLO-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223031867 FKWZXBLXRNDRSJ-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc(OC)c(C)c1 224276443 CNTLCLAXKALISH-NRFANRHFSA-N 480.030 3.474 0 40 JGAB O=C(COc1cccc2c1CCCC2)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224419552 BNCKZOYVRSKLPR-UHFFFAOYSA-N 472.607 3.314 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225535540 GQGYHKTVHHLLEK-NZQKXSOJSA-N 473.639 3.483 0 40 JGAB CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225817367 WSVANKSMTGGCOM-UHFFFAOYSA-N 479.971 3.383 0 40 JGAB CCN(Cc1ccccc1)C(=O)c1cn2c(nc1=O)[C@@]1(CCN(C(=O)c3ccsc3)C1)CC2 306130245 IZXRTNZFDXDAEF-RUZDIDTESA-N 462.575 3.155 0 40 JGAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cccc1OC 408535142 UUBPGRLZQWYIPR-CAOOACKPSA-N 492.456 3.200 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1)C(=O)N1CCOCC1 408607815 QMEQXOCEQNTHLI-CYBMUJFWSA-N 487.347 3.015 0 40 JGAB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 408657688 IVLMEBGTYMLSCW-FLXYZCAYSA-N 454.862 3.483 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c1 408662802 PNEUYNNDYIRPAY-NONVMONDSA-N 478.501 3.035 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C(=O)N1CCC(C)CC1 408703695 WYZBDYUOTHPIRU-UHFFFAOYSA-N 452.598 3.372 0 40 JGAB CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C1 969197 GJWRENBJBXNBSZ-IAQYHMDHSA-N 488.176 3.119 0 40 JGAB COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c(OC)c1 1376265 DIFVCUVNDVYOEX-VWLOTQADSA-N 491.548 3.336 0 40 JGAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Br)c1 2180694 BLDTYZZFONIEGV-UHFFFAOYSA-N 492.380 3.167 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)O)OCC(Br)(Br)Br 2193117 IWMFXKMJHINILH-SECBINFHSA-N 473.943 3.247 0 40 JGAB COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1F 2562129 ZDZUCIRJJHFUFR-UHFFFAOYSA-N 451.394 3.378 0 40 JGAB COc1cccc(NC(=O)CSc2nc(CC(C)(C)C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)c1 3437117 UJFBYGCSSHULFT-UHFFFAOYSA-N 499.637 3.474 0 40 JGAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 3841468 REAZHTDYAKGFFB-FUHWJXTLSA-N 467.522 3.048 0 40 JGAB biogenic,in-vitro CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCC3)cc2c1 6197022 VXLUADOPKSSEBB-HSZRJFAPSA-N 460.538 3.155 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 6481361 OADAFMMANFKGAN-KRWDZBQOSA-N 457.600 3.397 0 40 JGAB C[C@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(O)nc3c2)n1Cc1ccccc1)N(C)C 6498317 JNNSFNBXPZUORX-CQSZACIVSA-N 451.556 3.262 0 40 JGAB Cc1cc(C)cc(Nc2nc(-c3c(N)n(Cc4ccccc4)c(=O)n(CC(=O)O)c3=O)cs2)c1 8721035 PGESSKOIEMDPHI-UHFFFAOYSA-N 477.546 3.209 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1)NCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 8721574 LMMSHNMXPWBCMM-UHFFFAOYSA-N 494.931 3.191 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)CC1 8824205 JWBASUNZWBXNJF-UHFFFAOYSA-N 480.594 3.339 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 8924146 YEUMFJCDFLOZAL-YRNVUSSQSA-N 468.531 3.201 0 40 JGAB O=C(CSc1nnnn1C1CCCCC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9257030 XZQAYLFXULFEKD-UHFFFAOYSA-N 485.035 3.347 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)CN(C)c2ccc3ccccc3c2)c(=O)[nH]c1=O 9339015 ZRTSSHODTJZJFE-UHFFFAOYSA-N 451.571 3.198 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)COc3ccccc3)s2)cc1 9364432 KMKRYYJGPWYMKQ-UHFFFAOYSA-N 472.548 3.463 0 40 JGAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1 9390712 KDWIRHYIRHZAJN-HNNXBMFYSA-N 470.551 3.258 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N3CCCCCC3)c1)CC2 9457625 KVFWFPNUHBJBQT-UHFFFAOYSA-N 458.580 3.467 0 40 JGAB Cn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nnc1-c1ccccc1 9465746 QQVPRNJFZGYDIR-UHFFFAOYSA-N 498.568 3.101 0 40 JGAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1)NC1CCCCC1 9517879 CFJZAYWMRKPMQP-AWEZNQCLSA-N 459.597 3.071 0 40 JGAB COc1ccc([C@@H](NC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)c2ccccc2)cc1 9731231 WPDLTAIQONDLIT-QHCPKHFHSA-N 496.614 3.227 0 40 JGAB COc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749281 XKAXZEBWNFIYFW-HXUWFJFHSA-N 473.595 3.000 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 10013796 APDBNWSRHZZTTF-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCCN(C)C)S(=O)(=O)c1ccc(SC)cc1 10111445 CWUMZRNMUPCHRP-UHFFFAOYSA-N 465.641 3.070 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10371796 CFWXAVKMJNEASS-UHFFFAOYSA-N 475.611 3.155 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12581137 BGVDUUIDSCVSMA-UHFFFAOYSA-N 471.513 3.259 0 40 JGAB COc1ccccc1[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)c1nccn1C 12627391 OCNBGODQCKBLIU-QHCPKHFHSA-N 482.606 3.431 0 40 JGAB COc1cccc(-c2nc(COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cs2)c1OC 12757350 GBAPLZADJZAELO-HZPDHXFCSA-N 456.520 3.212 0 40 JGAB COCCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1 13026094 JCIYYIDYNMVFIC-OAQYLSRUSA-N 460.527 3.194 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)sc2c1CC[C@H](C)C2 13038966 HJGJJHSWEYTTBY-KRWDZBQOSA-N 469.607 3.446 0 40 JGAB Cc1ccc(C(=O)OCC(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 13149438 DGKSVYRTRSEEON-UHFFFAOYSA-N 464.971 3.296 0 40 JGAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 13163979 UBGOOJKMKYKUCP-VIFPVBQESA-N 458.521 3.234 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13508440 IYOMIBGADKCSQG-RUZDIDTESA-N 489.532 3.072 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 13670724 KHJXTHOVYOXHBT-NRFANRHFSA-N 452.488 3.068 0 40 JGAB CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)C[C@H](C)CC4)CC1 13805437 SSSDOBYHXZRZID-CYBMUJFWSA-N 455.613 3.365 0 40 JGAB CCOc1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)cc1S(=O)(=O)N(C)C 15095118 YCDPYXMPASHERQ-UHFFFAOYSA-N 460.581 3.496 0 40 JGAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 15564629 FAOHFQPDBUIMLT-UHFFFAOYSA-N 477.577 3.146 0 40 JGAB CCn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1 16044506 GCUJIMPZJSYXOX-IBGZPJMESA-N 462.641 3.406 0 40 JGAB CCC12CN(C(=O)c3cccc(OC)c3)CC(C)(CN(C(=O)c3cccc(OC)c3)C1)C2=O 16888992 DKCNCECUKJBYLW-UHFFFAOYSA-N 450.535 3.287 0 40 JGAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)c1 17026660 RNFFZSMHTQXVNJ-UHFFFAOYSA-N 490.589 3.199 0 40 JGAB CCOc1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)O[C@@H](C)C2 17520601 KTHCTPSSRLFMID-HNNXBMFYSA-N 468.597 3.240 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1 17656321 BDVVBZURRVKYGS-UHFFFAOYSA-N 469.943 3.312 0 40 JGAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)oc2c1 18129272 OOUNVCQGMHFCKV-CALCHBBNSA-N 470.547 3.460 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 18132431 IUJGVESFFPXFTI-UHFFFAOYSA-N 459.550 3.004 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(C)c1 20022711 NUVHSYCDPRONDF-QGZVFWFLSA-N 464.584 3.299 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1 20494042 RRFKJYFPYCIGGC-UHFFFAOYSA-N 474.485 3.248 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C 25683130 OUTNBPCMBUGMRW-OAHLLOKOSA-N 450.944 3.474 0 40 JGAB CNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1 25820601 NPCDSBXJKOISAE-MHZLTWQESA-N 470.529 3.097 0 40 JGAB Nn1c(COc2ccc(F)cc2)nnc1SCCS(=O)(=O)c1ccc(Br)cc1 29902827 IUMAMKUPDBVXHU-UHFFFAOYSA-N 487.376 3.039 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(F)cc3)cc2NC1=O 32772813 MLPJYSGEHMMXRS-QRQCRPRQSA-N 495.532 3.299 0 40 JGAB O=C(CN1CCN(C(=O)NCCCOc2ccccc2)CC1)Nc1ccccc1C(F)(F)F 32803471 DGJHWICHEBMILF-UHFFFAOYSA-N 464.488 3.440 0 40 JGAB CCOc1ccc([C@@H](CNC(=O)N2CCN(c3ccccc3C)CC2)N2CCOCC2)cc1OC 32843799 HWCQHZUWDPLMPS-XMMPIXPASA-N 482.625 3.307 0 40 JGAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)N3CCC(C)CC3)c12 39556758 WIGZLIRVLUQSSS-BKUYFWCQSA-N 496.633 3.035 0 40 JGAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 40040521 YDDKETCTGDMQKW-TZYHBYERSA-N 468.575 3.384 0 40 JGAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccnc2SCC(F)(F)F)cc1 40050865 DJOCWZIDLGJXLJ-GFCCVEGCSA-N 463.503 3.302 0 40 JGAB O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 43944153 KQJJZYKDCOZODO-UHFFFAOYSA-N 451.420 3.452 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1 57493561 VWTYQXQJUUZZNX-UHFFFAOYSA-N 467.478 3.087 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1OC 67218157 SXJASFQPPFHRFI-UHFFFAOYSA-N 485.949 3.201 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)NCc1ccc(F)cc1F 67317695 CSTJZWHRFQDVFB-UHFFFAOYSA-N 484.425 3.253 0 40 JGAB COCCN1C(=O)[C@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@@H]3[C@@H]2C1=O 101476916 PHMJDFOIGNOQGN-MHTWAQMVSA-N 454.885 3.194 0 40 JGAB C[C@@H](NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 104749602 WWGWWKHGZCYRTF-JQZBISMTSA-N 483.030 3.225 0 40 JGAB CCCN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O 107718009 YQHYYIOOLVHVLF-WJDWOHSUSA-N 469.357 3.133 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223123269 RPZZEAKPNVGDPI-IBGZPJMESA-N 463.578 3.437 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223487347 FMCKPTJBNYNNOW-QHCPKHFHSA-N 487.666 3.346 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223678753 WGZMJZUTTYAOSF-SFHVURJKSA-N 495.592 3.373 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(Br)cc1F 223691110 SOVXRBNHJVLXLZ-UHFFFAOYSA-N 459.337 3.418 0 40 JGAB Cc1cccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1C 223883789 CLGBLLAVEHFWEX-SFHVURJKSA-N 466.625 3.131 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224166433 UXJSJXMJVDLJOB-NRFANRHFSA-N 473.639 3.113 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 224681454 BXTARSXEAUTVDG-IBGZPJMESA-N 489.613 3.376 0 40 JGAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225275601 HPFLXNZNXRECDF-SJORKVTESA-N 473.378 3.494 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225525367 BKZQUOGJTLTCJI-AWEZNQCLSA-N 473.580 3.428 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)s1 225575891 PYFWGZRIMGIGFN-UHFFFAOYSA-N 471.608 3.227 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccc(C)cc1C 225680951 KZUHLQSRGJNRBB-LJQANCHMSA-N 460.596 3.143 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1 226083750 JLOMFHDVHBXMLU-MRXNPFEDSA-N 479.396 3.448 0 40 JGAB CN(CCOc1ccccc1)C(=O)c1c(O)ccc2c1O[C@@H]1C[C@H]3C[C@H](C3(C)C)[C@]1(O)[C@H]2O 257331176 XRSBYIVIJSDQNS-DHDRLQIASA-N 453.535 3.135 0 40 JGAB CNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4OC)c3)C2)nc(C)n1 257336834 YQFMYOISHLVUCR-IBGZPJMESA-N 473.577 3.234 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1c2ccc(Br)cc2C[C@H]1C 260749533 VZQWKTGGRKUJOU-GFCCVEGCSA-N 471.348 3.195 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)ccc1OCC 408586768 QQYVAPVNAKHWGQ-UHFFFAOYSA-N 463.556 3.173 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC)cc1OC 408927603 QOGOFSLWCMHNQZ-JCAJYURWSA-N 484.599 3.185 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409062515 VYTCKFNVKBNKBU-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O 409191156 TXXJYIAQUCYOBU-OQLLNIDSSA-N 478.242 3.091 0 40 JGAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4F)C3)n2)cc1 505900592 GLIMZLQDOVYHHE-CYBMUJFWSA-N 477.514 3.483 0 40 JGAB CC(=O)N1CCC(N2C[C@@H]3Oc4cc(-c5ccc(F)cc5F)ccc4C(=O)N(C)[C@@H]3C2)CC1 514290195 VBULIMMGPUOOBQ-VWNXMTODSA-N 455.505 3.160 0 40 JGAB biogenic,in-vitro C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@H]4CCN(c5ccc(F)c(F)c5)C4=O)CC3)cc2NC1=O 589506177 YCRPJUGYYYXENE-RDTXWAMCSA-N 497.498 3.159 0 40 JGAB C[C@@H](CO)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643580844 WQLPMITUZUNYFF-NRFANRHFSA-N 475.589 3.194 0 40 JGAB CCCc1n(C[C@H](O)COc2ccc(I)cc2)c2ccccc2[n+]1C 889946 FLSRBCBKUANLCP-INIZCTEOSA-N 451.328 3.463 0 40 JGAB Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931279 HUSLFXNNJOBJEL-UHFFFAOYSA-N 475.571 3.137 0 40 JGAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 2337694 XYDCBLIDTARQAI-KRWDZBQOSA-N 459.506 3.241 0 40 JGAB COc1ccc(C(=O)OCC(=O)OC(C)(C)C)cc1S(=O)(=O)NCc1ccc(Cl)cc1 2635703 JMVZXIMKDLOFAH-UHFFFAOYSA-N 469.943 3.326 0 40 JGAB Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3386532 FVXBVVOQCOGQIE-QGZVFWFLSA-N 486.623 3.265 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)c1C 3443117 RYLCIUXRGBRSAR-UHFFFAOYSA-N 479.393 3.430 0 40 JGAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1 3551059 GBDLVQATRMVPLC-UHFFFAOYSA-N 464.569 3.472 0 40 JGAB O=c1/c(=C/c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)sc2nc3ccccc3n12 5545309 LDUXQNKIJKRESH-JZTLMNBPSA-N 478.558 3.227 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)NCc3cccs3)o2)cc1 6512013 FZLGPPXEWCKQGH-UHFFFAOYSA-N 466.610 3.237 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2=NN(C)C(=O)CC2)ccc1N1CCCCC1 8706636 QCWIWKGWQXLBJB-UHFFFAOYSA-N 499.593 3.033 0 40 JGAB COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 8774478 FAWYIQXHIRKEBJ-QFIPXVFZSA-N 491.569 3.439 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccc(OC)c(O)c2)cc1 9044173 UAQJSJZDBNAIGU-DEOSSOPVSA-N 491.544 3.283 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 9205945 LKOWQHHPCZTBCG-UHFFFAOYSA-N 466.563 3.358 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2Cc2ccco2)c1 9307332 YXKRSBWEYFQXLH-UHFFFAOYSA-N 483.575 3.273 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(N2CCCCC2)cc1 9403551 DXJSLQSTDHFQHY-UHFFFAOYSA-N 491.635 3.321 0 40 JGAB CC[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1 9412199 IZDVJCBVXZREDN-OAQYLSRUSA-N 457.596 3.440 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)c1 9443705 KTPWNCSOLVZBBD-UHFFFAOYSA-N 467.277 3.317 0 40 JGAB O=C(Nc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9508437 PHPGZNKUEZJNHO-UHFFFAOYSA-N 481.521 3.161 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccccc1C(=O)NCc1ccccc1 9576798 APJMTJQADZBRRS-UHFFFAOYSA-N 460.519 3.029 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1 9646604 NFBLDGQUPHVWEZ-UHFFFAOYSA-N 493.029 3.339 0 40 JGAB O=C(CSc1nnnn1-c1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9665053 QTPBFNIOJGPZLR-UHFFFAOYSA-N 490.586 3.097 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 9665155 NJCXYJIRVAWFKH-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3 9703496 FXZPINCGCOKGTR-UHFFFAOYSA-N 486.575 3.085 0 40 JGAB CN(C)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)cccc2s1 9707965 AHYHRJUJVMAQLR-UHFFFAOYSA-N 455.964 3.457 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)c(C)n23)n(C)c1=O 9829512 CJMMGTXPNGUDQR-UHFFFAOYSA-N 459.506 3.194 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)ncnc32)cc1 9851370 ANGSZDHXZLVROE-UHFFFAOYSA-N 463.929 3.225 0 40 JGAB CN(c1ccc(OCC(=O)NCc2ccc(N3CCCC3=O)cc2)cc1)S(=O)(=O)c1cccs1 9866965 ZPPGFZOIIVPTGW-UHFFFAOYSA-N 499.614 3.395 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3)[C@@H]1CCS(=O)(=O)C1 11217935 QFKMVYSDGZWWOE-LSDHHAIUSA-N 497.708 3.263 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11358171 GTBWTAXINMPZQL-UHFFFAOYSA-N 478.530 3.382 0 40 JGAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1 12447777 BPHTYDFZMMKRCO-RUZDIDTESA-N 465.575 3.071 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1c[nH]c2ccccc12 12475246 LHGJTQBDEIQFBN-UHFFFAOYSA-N 484.559 3.214 0 40 JGAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12521761 HNCSSALFGPJBRN-OAHLLOKOSA-N 471.535 3.360 0 40 JGAB O=C(c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12677964 LKVNDQKFOPWTJH-OAQYLSRUSA-N 499.036 3.197 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703629 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0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13509042 OSPZQBDQFTZXAE-VWLOTQADSA-N 491.523 3.116 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 14022185 UKIAAHCEOSZADD-UHFFFAOYSA-N 456.502 3.413 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 14201584 CPKCAUHFPWDCAO-DJJJIMSYSA-N 459.900 3.334 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)ccc1F 15019824 FNEVOEQCMLESSE-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 15186490 MDGOFTXIBWHFMV-CYBMUJFWSA-N 487.361 3.198 0 40 JGAB Cc1ccccc1NC(=O)[C@@H](C)n1nc(-c2ccc(C)c(S(N)(=O)=O)c2)c2c(c1=O)CCCC2 15860632 DQNZWBMXUMDLHW-QGZVFWFLSA-N 480.590 3.253 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(OC)cc4)nn23)cc1 17308107 UNDDZAQAGMDRKC-UHFFFAOYSA-N 458.565 3.386 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccccc1C(F)(F)F 18524890 YYNJGMQJSVRNPL-AWEZNQCLSA-N 488.557 3.156 0 40 JGAB NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19841032 JOONEJZYSGGFAT-UHFFFAOYSA-N 466.632 3.438 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)CC2)cc1 20018320 KFYKESAWLCQEHB-QGZVFWFLSA-N 476.595 3.381 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 20043666 ZOGFHMRBSIHZNI-CYBMUJFWSA-N 482.942 3.081 0 40 JGAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)nc2n1 21239733 MKOTXOLMHWDLGP-KRWDZBQOSA-N 472.505 3.028 0 40 JGAB CC(C)OCCCNC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233728 RLEHVXKWVSCVIC-UHFFFAOYSA-N 452.548 3.102 0 40 JGAB O=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1N=CC[C@]1(O)C(F)(F)F 22579646 YDHUMXXKFQLJJA-AWEZNQCLSA-N 467.629 3.418 0 40 JGAB O=C(CS[C@H]1CCS(=O)(=O)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 22991051 MSNBVGHTZSRFLH-NRFANRHFSA-N 455.605 3.135 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCOCC2)cc1 28289999 VPQVFBDOPAKJDA-IBGZPJMESA-N 487.350 3.367 0 40 JGAB 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JGAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@@H]13)O2 253406879 VENMFLAUQRDTSW-FIXSFTCYSA-N 467.610 3.006 0 40 JGAB COc1ccc(OC)c(-c2cc(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)N4C(C)=O)[nH]n2)c1 257332597 XXYWYGGVVRKMOH-VZYCYIEDSA-N 452.555 3.488 0 40 JGAB Cc1nc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)co1 257338164 YWFLIOYEKHMRGJ-UHFFFAOYSA-N 461.946 3.187 0 40 JGAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)COc1ccc(CN2CCCC2)cc1 257344078 ZVSFLJAMZUJPIJ-NDEPHWFRSA-N 489.620 3.094 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260874979 BKKYOKRDPVLVFX-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260898801 DQOKFDGDDWTMTP-OALUTQOASA-N 477.602 3.232 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1Cl 408575587 FCOQGUTWMDOBCP-UTKZUKDTSA-N 485.968 3.314 0 40 JGAB O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408586649 AUTCUNZXWUZPPQ-HXUWFJFHSA-N 474.380 3.050 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1 408589381 FIHODNMFAIHITI-RUZDIDTESA-N 463.603 3.233 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1cccc(F)c1 408593485 PWLNTPGNLCUFSR-GIDUJCDVSA-N 479.258 3.153 0 40 JGAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(O)c(I)c3)C2=O)CC1 409351398 STPZUFLITGLWSW-DHDCSXOGSA-N 486.331 3.292 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1ccnc1C 585271411 HTSCXCZTJRHTNB-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB CC(C)COc1ccc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)cc1 643564075 DFQVEFQYSQVSEH-SFTDATJTSA-N 487.641 3.154 0 40 JGAB CN1CCC[C@@H](CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)C1 643584827 UQSNMZMCFIAWMA-NRFANRHFSA-N 451.611 3.238 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc(C)cc1 779773 ZNOOCHBVVYXABY-QGZVFWFLSA-N 452.960 3.148 0 40 JGAB O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 847742 CNVQCEWKLFEGPH-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCCO4 877414 DOXGBVQENKUATH-UHFFFAOYSA-N 464.503 3.480 0 40 JGAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OCC)c1OCC 917448 ZWUXLGFRWPTQLS-UHFFFAOYSA-N 478.567 3.156 0 40 JGAB COc1ccc(CCn2c(Cc3ccccc3)nnc2SCC(=O)N2CCOCC2)cc1OC 929914 ADRDNJVWYFQSDC-UHFFFAOYSA-N 482.606 3.080 0 40 JGAB COc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C[C@@H]2CCCO2)ccc1-n1cnnn1 934108 QPHFNNFMNRZZEB-FQEVSTJZSA-N 471.583 3.164 0 40 JGAB COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)CC2)cc1 1324953 JHCAVQGPJXUHIT-UHFFFAOYSA-N 478.940 3.245 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5c(F)cccc5F)C4)nc32)cc1 1334062 OEAABLVDYOLJLM-INIZCTEOSA-N 464.476 3.169 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(F)c1 6501325 KRJIUJFYIXVHAB-GOSISDBHSA-N 456.522 3.497 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8406352 XTLMXTXVZGRWSH-ZNQKWNQWSA-N 482.945 3.180 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8750820 GQIWXAHACGEFGR-ZEQKJWHPSA-N 463.534 3.055 0 40 JGAB Cc1cccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)c1 8926159 HCTROJMXFHIWFM-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nc3ccccc32)cc1 9127638 ONWCFLMYYKTFSM-UHFFFAOYSA-N 489.557 3.353 0 40 JGAB COc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc(Br)c1O 9184772 FWPPEGUUNLRGKJ-FQEVSTJZSA-N 488.338 3.413 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9283250 QGRSPZCURWMPPK-PKOBYXMFSA-N 485.631 3.292 0 40 JGAB COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 9289166 PYPRDCSZFWTKDV-MDWZMJQESA-N 497.602 3.429 0 40 JGAB COc1ccc([C@H]2CC(=O)N(CC(=O)NC3CCCCC3)c3ccccc3S2(=O)=O)cc1OC 9416704 NQRRGAWJWOMLEE-HSZRJFAPSA-N 486.590 3.404 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1ccccc1 9545756 NJUUXGRRMHPFQE-UHFFFAOYSA-N 457.581 3.091 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3cccs3)n1CC)n2CC 9669410 AGNYCVLTLTUIPJ-UHFFFAOYSA-N 459.601 3.339 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)c2ccc(Br)cc2)C1=O 9671868 VDYCYRVLQVYMJY-OAQYLSRUSA-N 459.296 3.032 0 40 JGAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3nc4ccccc4s3)nc1=O)CCC2 9745575 QKCQIOUEDXFWCJ-UHFFFAOYSA-N 457.625 3.414 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)c(C)c1 9790604 KRSAJDVYNWLNCG-DEOSSOPVSA-N 487.622 3.488 0 40 JGAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2ccccc2)cc1 9798908 LWJSLOITQJFKOD-IGKIAQTJSA-N 455.514 3.294 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1 10028622 CIGFMLYRZOKJDA-SFTDATJTSA-N 455.628 3.294 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10334556 WIUNXTYXNNGXMC-UHFFFAOYSA-N 453.520 3.116 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1 11865674 ROTGDCDBPRWJKD-IBGZPJMESA-N 461.561 3.415 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1 12601663 OJOPNYRQZFEJOJ-FQEVSTJZSA-N 489.594 3.217 0 40 JGAB O=C(CNC(=O)NCc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 12608103 PHCQNQVHJJNLJN-UHFFFAOYSA-N 456.499 3.064 0 40 JGAB CN(CCCC(=O)Nc1ccccc1I)S(=O)(=O)c1cccs1 12777533 IALKYASTMYDGSU-UHFFFAOYSA-N 464.350 3.392 0 40 JGAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cn[nH]c3)c2)cc1Cl 12941324 AJZJKMJALUOOOY-UHFFFAOYSA-N 485.349 3.465 0 40 JGAB COc1cccc(-c2nnn(-c3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@H](C)C5)n2)c1 13040603 QCKJVQPFFIPKSZ-HNNXBMFYSA-N 477.594 3.300 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 13164578 DUGBKCXKSTXBSR-UHFFFAOYSA-N 462.528 3.215 0 40 JGAB CC(C)c1nnc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)s1 13956372 JPDCFPMHTWEYFV-NSHDSACASA-N 463.564 3.151 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 14820687 PRGPCOPSMQBEKT-UHFFFAOYSA-N 451.486 3.285 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 15019636 MUHUIFHJZNDJNE-PKOBYXMFSA-N 479.672 3.360 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)N1CCN(Cc2ccccc2)CC1 17357914 GXDDOYTXTOKYEB-JOCHJYFZSA-N 475.680 3.048 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 17479835 CLWCTERXHNLNCO-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COc1cc(CNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)ccc1OCc1ccccc1 18704211 MTQSVTOXDFXQRB-OYRHEFFESA-N 450.535 3.456 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC 20016468 BQFBXJBHOUAZNI-UHFFFAOYSA-N 497.411 3.183 0 40 JGAB CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 20760231 FQKXKYMCCLSRAR-IDCDSMMUSA-N 476.536 3.376 0 40 JGAB biogenic Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](CC(C)C)N3CCOCC3)c2)cc1 22611805 OYJYAMQZECIUCV-JOCHJYFZSA-N 459.612 3.273 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 22627017 PRVDOOAYNWOXHW-SFHVURJKSA-N 475.571 3.076 0 40 JGAB CCN(CC)C(=O)COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc1 27563522 MZCSXTGDRRRDCK-HSZRJFAPSA-N 460.538 3.453 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)n(C)c1 32925573 YUZVWTYZUQBIQV-UHFFFAOYSA-N 467.613 3.425 0 40 JGAB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(I)cc1 32999500 PSFMHPZXLZZDFW-GOSISDBHSA-N 452.292 3.450 0 40 JGAB C#CCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1I 33621042 AUSIABYCJLXYFU-NTEUORMPSA-N 476.226 3.399 0 40 JGAB O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)Nc1ccccc1C(=O)NC1CCCC1 35286654 XEAITPFHRPNWBF-UHFFFAOYSA-N 468.985 3.409 0 40 JGAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 36450908 DQOFZYKAPUXQNC-UHFFFAOYSA-N 476.602 3.117 0 40 JGAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H]3C(=O)NCCn2nc(-c3ccco3)ccc2=O)cc1 36709199 NRPLNRBIDUDRGU-KRWDZBQOSA-N 489.557 3.367 0 40 JGAB O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)NC[C@@H]1CCN(c2ccccc2)C1 48365571 GCVYOHRNBAVFHT-WXVAWEFUSA-N 482.584 3.143 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641232 HLBNVOYFGKDLJG-XMMPIXPASA-N 492.580 3.332 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1 57671758 JPUOCAKXSMTFBS-QFIPXVFZSA-N 472.590 3.071 0 40 JGAB CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)Oc2cccc(-c3cn[nH]c3)c2)c1 58244409 PEWNCYNYGOBTHL-UHFFFAOYSA-N 457.327 3.010 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccc2c(c1)OCO2 67318675 AYQKJRRTUACFNW-UHFFFAOYSA-N 481.468 3.159 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc3cc(Cl)ccc3n1CCOC)n2C 69905909 BXAMMLFZYWYBEF-UHFFFAOYSA-N 476.990 3.165 0 40 JGAB CCOC(=O)c1ccc2c(c1)n(C[C@@H](O)COc1ccc(Br)cc1)c(=O)n2CC 71852924 QAQMLIGXEFEKLF-MRXNPFEDSA-N 463.328 3.202 0 40 JGAB CC1CCN([C@H](C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 78710790 UKFHGCLSHGBIRT-HXUWFJFHSA-N 461.672 3.203 0 40 JGAB CCc1nn([C@@H](O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 82033267 KJDNAPBNOFEPDX-DEOSSOPVSA-N 486.016 3.043 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4cccs4)CC3)O2)cc1 96036684 WAEXHTWAYWIYHE-OAQYLSRUSA-N 452.580 3.160 0 40 JGAB COc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2cc(OC)ccc2OC)c1 102820735 DOCOILQAHQITAB-IBGZPJMESA-N 450.451 3.145 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 105931310 WMCBTDWCFPUABN-QZTJIDSGSA-N 483.594 3.330 0 40 JGAB CCN1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 113934531 FLFZLXPHWILBAM-UHFFFAOYSA-N 450.004 3.316 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 169295622 YSWQHCQXQIVKLU-DVAKJLRASA-N 494.544 3.068 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222856546 BHKMLEFTTLQSNG-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223838975 DLITWLKAUCJGJD-UHFFFAOYSA-N 462.522 3.322 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223849647 OTTCLQKDXVPEIM-QWHCGFSZSA-N 493.434 3.429 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224072895 YEARECOBDSWWDQ-OAHLLOKOSA-N 499.555 3.202 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224659881 GEYFSSRZSBDCKT-FQEVSTJZSA-N 459.612 3.176 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(OC(F)(F)F)cc1 224895259 XOUWYWIYZDNOTC-UHFFFAOYSA-N 488.484 3.186 0 40 JGAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225421432 MYLMMJUGEFJEKP-CYBMUJFWSA-N 466.972 3.498 0 40 JGAB COc1ccc(N(CC(=O)NCC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012847 NOCRCHACVQINIY-UHFFFAOYSA-N 450.557 3.070 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c2)n1 226086060 QVSBWBSRFDAFHT-UHFFFAOYSA-N 496.589 3.374 0 40 JGAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@@H]13)O2 253394099 AEKISJHNPMOSHI-FIXSFTCYSA-N 469.626 3.230 0 40 JGAB O=C1[C@@H](CN2CCN(Cc3cc4cccc5c4n(c3=O)CCC5)CC2)Cc2cccc3c2N1CCC3 256027844 FYVPPVOHPZAWHG-AREMUKBSSA-N 482.628 3.217 0 40 JGAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)[C@H]3COCCN3C3CCOCC3)CC2)n1 257280696 OLZCHYMMGMMHSF-HSZRJFAPSA-N 466.582 3.163 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260811041 ULWOROSTIBEKSR-LJQANCHMSA-N 489.613 3.376 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(C)cc1 408588711 CHXJSDTVMWAUFZ-LZYBPNLTSA-N 475.295 3.322 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408618005 IOPNJSWNYXLPJF-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 408659353 SEFIXHXWOPGOHM-GOSISDBHSA-N 468.506 3.043 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 408668817 VPPKXWNJFCEHOB-DODAUVCRSA-N 460.486 3.220 0 40 JGAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC 409123863 FGQCNTPFFVBTFE-HNEYUBDGSA-N 468.959 3.421 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1 409327820 WQYJMZBDIFMFSD-UHFFFAOYSA-N 494.455 3.113 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)CC2=O)c(OC)c1 409414796 OOVZXFXYDUXOGW-BUBFFDQBSA-N 479.621 3.478 0 40 JGAB O[C@@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCN3CCCCC3)c2)C1 585280577 PSGPPRNBXIMDBB-AREMUKBSSA-N 458.574 3.333 0 40 JGAB COC(=O)c1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 606422431 DHFABAUZHDTKEB-UHFFFAOYSA-N 461.927 3.293 0 40 JGAB COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 1653387137 YWZSQGXNIQPEAU-OAQYLSRUSA-N 452.598 3.155 0 40 JGAB CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(OC)cc2)CS4)C1 1036141 JMUWVQXMUNHEQY-UHFFFAOYSA-N 456.549 3.339 0 40 JGAB CC(=O)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 1480276 AYGNXWODYGPIQA-VDZJLULYSA-N 450.442 3.411 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)NC1CCCC1 3343096 UGBIVFNBBNIGTG-UHFFFAOYSA-N 454.907 3.496 0 40 JGAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc2c(c1)OCCO2 3503080 VIWPJNGVJWSUCK-UHFFFAOYSA-N 474.516 3.116 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)cc1 8399560 HBSHSDUBYNLGHW-HMAPJEAMSA-N 491.550 3.183 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc1OC 8437196 NZGJUMSTYIZQRF-QHCPKHFHSA-N 463.538 3.456 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1)[C@@H]1CCS(=O)(=O)C1 8720202 ZSYYGZUFWCCBKL-IUODEOHRSA-N 472.430 3.355 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C 9186293 JYIXRYHUNUMAJW-UHFFFAOYSA-N 481.526 3.168 0 40 JGAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 9315035 MDXNRXPKYRPKMJ-UHFFFAOYSA-N 496.618 3.298 0 40 JGAB CCN(CC(=O)Nc1ccccc1OC)CC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 9366294 PVQJHKWXYNFOIJ-VWLOTQADSA-N 455.555 3.240 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 9383823 WFEZWHLUUDTZEW-CQSZACIVSA-N 496.969 3.326 0 40 JGAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21)N1CCCCC1 9519672 YCACJWZEJFGWEB-UHFFFAOYSA-N 465.575 3.017 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 9525946 PXDUJJSUUBYVDP-INIZCTEOSA-N 488.924 3.450 0 40 JGAB COc1ccccc1N1CCN(C(=O)COCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1 9668879 NFJDDYDGGVKCQX-WXLHYIFQSA-N 469.626 3.082 0 40 JGAB C[C@@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1 9714025 FXHKQGGYGSLTHG-LJQANCHMSA-N 498.539 3.406 0 40 JGAB CCCCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OCC)cc3)ccc2=O)cc1 9844762 WYVXLCHCWSGWQS-UHFFFAOYSA-N 471.579 3.466 0 40 JGAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9868904 QDLAHAZDZAYDLM-QFBILLFUSA-N 468.604 3.332 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)C1=O 9970958 ZPHMLMRENXMELV-RUZDIDTESA-N 492.557 3.076 0 40 JGAB COc1ccc(CCN2C(=O)[C@@](NC(=O)C3CC3)(C(F)(F)F)N=C2c2ccccc2)cc1OC 12371293 WWJGAPRRTBKXPZ-HSZRJFAPSA-N 475.467 3.320 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2nc3ccccc3s2)CC1 12592843 OOAUVYVJVQGCRU-QGZVFWFLSA-N 490.676 3.103 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 12808863 PMCNEXPDWMXZAB-SFHVURJKSA-N 499.589 3.090 0 40 JGAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCOC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12874537 HYYYVYGPHMSIBG-PPHZAIPVSA-N 477.561 3.253 0 40 JGAB biogenic CC(C)C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12877753 ICUZXKFJBKMEIZ-GOHWNWGWSA-N 482.581 3.234 0 40 JGAB biogenic O=C(CNS(=O)(=O)c1cccc(F)c1)OCC(=O)N1c2ccccc2CCc2ccccc21 12907061 HIAALIRJTXRPQP-UHFFFAOYSA-N 468.506 3.111 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)CC1=O 12912397 IINGGKUHHYQTKO-OLZOCXBDSA-N 460.870 3.001 0 40 JGAB COc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OC)c1Br 12926530 KTQUUSRWYVVKAY-UHFFFAOYSA-N 455.330 3.259 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(Cc3nc(-c4ccccc4)no3)CC2)ccc1Br 12979151 ZNDMLZCSNHVHRT-UHFFFAOYSA-N 477.384 3.314 0 40 JGAB O=C(/C=C/c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13041911 VBMHHOGTZILEQF-RUDMXATFSA-N 462.955 3.048 0 40 JGAB C[C@H](CNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)c1ccccc1 13058430 HGIVCUFQEXHMKI-HXUWFJFHSA-N 457.640 3.210 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)c2)cc1 13682401 GFSRIMLYRDYLKT-UHFFFAOYSA-N 450.520 3.239 0 40 JGAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 14070278 SGHOWCUWASNKMC-UHFFFAOYSA-N 490.969 3.334 0 40 JGAB Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Br)c1 15395098 LELHVHVZJZQDRU-MRXNPFEDSA-N 467.385 3.058 0 40 JGAB CC(C)Cc1cnc2c(c1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n(C)c(=O)n2C 15883681 WGSIEEJNPHZGMZ-UHFFFAOYSA-N 496.511 3.460 0 40 JGAB NC(=O)CCN(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1 16816373 GVXGEMIOMFPCRA-UHFFFAOYSA-N 457.865 3.402 0 40 JGAB CCN1CCN(C2=C(Sc3ccc(C)cc3)C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)CC1 19792995 SQXOPWMMNZUOAT-UHFFFAOYSA-N 465.575 3.296 0 40 JGAB Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21 19831666 CBGKAHVYITUGSS-JWGURIENSA-N 466.969 3.051 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)CC2)cc1C 20018161 PPNOYDZZPANYCY-QGZVFWFLSA-N 476.595 3.299 0 40 JGAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 20041332 SNUQVFLCUDIWRS-UHFFFAOYSA-N 456.495 3.109 0 40 JGAB Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCO[C@@H](COc4ccccc4)C3)cc2)n1C 20293728 RMOSGZQRFMQMFR-JOCHJYFZSA-N 485.606 3.076 0 40 JGAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCC[C@H]1C(=O)N(C)C 22014020 PFBBJQBFSPZTKA-SFHVURJKSA-N 459.568 3.092 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)C2=O)cc1 22068696 UFQPVQKKVPZDFJ-MHZLTWQESA-N 476.577 3.283 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23157969 DRGSQIAKHGRUIU-GOSISDBHSA-N 490.582 3.195 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)c1 23791798 SGNZRALJTWXVCU-UHFFFAOYSA-N 497.086 3.210 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(Cc2ccc(Cl)s2)CC1 23936118 CNOLRBVRZAPQQA-UHFFFAOYSA-N 482.997 3.101 0 40 JGAB CCOC(=O)C1=C(CN2CCCN(Cc3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1 25075692 AKLFPRHMVXCDSK-XMMPIXPASA-N 466.557 3.205 0 40 JGAB CCCn1nc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c2ccccc2c1=O 30063157 NXZRMQJLIMMAJY-UHFFFAOYSA-N 480.590 3.184 0 40 JGAB CC(=O)N(c1nc(COC(=O)CCn2nnc3ccccc3c2=O)cs1)c1ccccc1F 31641572 DNLXXOMFXMAEMC-UHFFFAOYSA-N 467.482 3.205 0 40 JGAB CCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32666227 UZNMCJNPBXQXMG-UHFFFAOYSA-N 463.925 3.426 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)c1C 32775998 FHEYPWXCFJLCLX-CVEARBPZSA-N 468.522 3.436 0 40 JGAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(OC)c1OC 33595288 HAVFPQUOARNLBT-UNOMPAQXSA-N 468.531 3.334 0 40 JGAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)C1 36397603 AQNIHRPBSUCIQD-HNNXBMFYSA-N 455.964 3.181 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39748342 DOJYNHBTXJYKJG-UHFFFAOYSA-N 462.015 3.392 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(F)c(Cl)c1 44871540 XJPAGYMZVZKGPT-UHFFFAOYSA-N 453.967 3.157 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1nn2cc(-c3ccccc3)nc2s1 47892329 RNQAPHVJFKLZIX-XMMPIXPASA-N 472.530 3.180 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cc(C)ccc3C)c(N)n2)cc1 57510482 JFTAIATVBWKZTO-UHFFFAOYSA-N 458.565 3.248 0 40 JGAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccccc1 57536297 AUVKJZKWOAHLDZ-YKSBVNFPSA-N 463.534 3.466 0 40 JGAB COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@](C)(OC)[C@]5(O)C[C@@H]43)CC2)c1 59415063 HWGAGESRKNXOOM-ODKWTEPVSA-N 472.626 3.095 0 40 JGAB biogenic Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c(F)c1 67197303 WIHOSJMADOZCGD-UHFFFAOYSA-N 456.275 3.407 0 40 JGAB COc1ccc([C@H]2Nc3onc(C)c3[C@@H](c3ccc(OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1 72332964 RHUMYSNAJCPLIW-NHCUHLMSSA-N 490.516 3.336 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 84726805 DAORLMGXFJBFML-AUSIDOKSSA-N 474.623 3.149 0 40 JGAB C[C@@H](CC(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1)NC(=O)C1CCCC1 95947500 BHZURNGBKCEMTA-AWEZNQCLSA-N 450.582 3.342 0 40 JGAB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Br 101112418 JBYUYUBRTHGVIE-ZQDZILKHSA-N 454.683 3.153 0 40 JGAB COc1ccc(CCN2C(=O)C[C@H](N3CCc4[nH]c5ccc(F)cc5c4C3)C2=O)cc1OC 103091636 OZTXQGLSEDOIQZ-NRFANRHFSA-N 451.498 3.053 0 40 JGAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]12 103684778 ZZGFPBLZZWMEIN-VVDPLQPHSA-N 465.160 3.491 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118914627 BHTRKEVKTKCXOH-MSDHUSFFSA-N 499.714 3.397 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1 222760561 FSKZYHSVGOUGGT-UHFFFAOYSA-N 462.568 3.052 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 222873807 QVJAJDXGUSRLDX-UHFFFAOYSA-N 450.988 3.279 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2C)no1 223102981 CIZPXIKGSOXEEP-FQEVSTJZSA-N 472.567 3.257 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223109256 BOQLNKLCMXLPFC-NRFANRHFSA-N 473.639 3.403 0 40 JGAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223224685 VBNSERSPWMWAON-NRFANRHFSA-N 474.579 3.206 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223409429 CAWLSWAKYQLROW-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223538661 KYLPOUZFCWZHIB-IBGZPJMESA-N 459.612 3.129 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223697617 JOZNWFJDUHNHEM-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 223725973 MSHZMPTUQIHYNK-MGPUTAFESA-N 450.557 3.134 0 40 JGAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc(C(F)(F)F)c1 223733823 FRNFCWRBECHFGY-UHFFFAOYSA-N 470.513 3.336 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224657487 VPEZGWCIVOVEES-XPWALMASSA-N 467.610 3.216 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225246993 YXEJHSIUAJLZFY-HBMCJLEFSA-N 474.001 3.315 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225247029 YXEJHSIUAJLZFY-QHAWAJNXSA-N 474.001 3.315 0 40 JGAB O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225474618 DAMSQCSIFHEGBF-UHFFFAOYSA-N 460.943 3.107 0 40 JGAB CC(C)c1nc(Cc2ccc(NC(=O)CN(CCc3ccccc3)S(C)(=O)=O)cc2)no1 226060286 YWXARKSRGFJTNZ-UHFFFAOYSA-N 456.568 3.227 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)sc2c1CC[C@@H](C)C2 245228217 KKPDFCXGPDXGIU-YSCISBKTSA-N 494.635 3.374 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)ccc(C)c2nc1O)C[C@H]1CCCO1 253500423 MGYGIMCXOZDXPN-YKSBVNFPSA-N 496.612 3.485 0 40 JGAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCC[C@@H](Cc4cn5ccnc5cn4)CC3)c2)cn1 257282674 OUTUDKMFOMDMSL-GOSISDBHSA-N 457.538 3.200 0 40 JGAB CC[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 260846684 XYQKSYKMCHTBRJ-LPHOPBHVSA-N 462.568 3.197 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2)cc2cc(Br)ccc21 408582515 WUYCPIVMJUDABK-UHFFFAOYSA-N 487.354 3.187 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCOC)CC2=O)cc1 408614825 IMJMNPWEPCVMPL-HXUWFJFHSA-N 467.566 3.081 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 408620418 JOHYRQKWTQHIEW-UHFFFAOYSA-N 480.586 3.301 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c(OC)c1 408659627 MIXHOOLYMSOLAZ-GOSISDBHSA-N 498.532 3.051 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408662688 PFLPKRYQDUUVEA-JNNFVMNDSA-N 462.502 3.380 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)O 409355134 BWGQURZPVXABEC-VXLYETTFSA-N 470.503 3.450 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCn1ccnc1C 585271734 JMELUQOAVXGMPV-AREMUKBSSA-N 485.556 3.061 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cccn1 585280476 OECRXNHCOQDISX-AREMUKBSSA-N 485.556 3.142 0 40 JGAB C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1cncs1)CC2 643561557 RTPZBTXVTGZLGS-IBGZPJMESA-N 470.639 3.152 0 40 JGAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)CNS(C)(=O)=O)CC2)C1 643579232 XHXNKLPAMFBHPC-UHFFFAOYSA-N 479.687 3.052 0 40 JGAB Cc1cccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1 703704 XUYYBVZHZARJAL-UHFFFAOYSA-N 473.576 3.157 0 40 JGAB COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)CC2)c1 1324968 OMCFWGALGGKGPB-UHFFFAOYSA-N 478.940 3.245 0 40 JGAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1Cl 2656986 INEAODCLQOGTSF-UHFFFAOYSA-N 471.240 3.455 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 3342633 HMWJHPRAOJYEPC-AQTBWJFISA-N 496.969 3.496 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C)c1ccccc1 3550996 MBUUYMCJGFJALA-UHFFFAOYSA-N 458.470 3.311 0 40 JGAB CCCCCn1c(SC[C@H]2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O 4101100 HLUXIOZARVJIKC-LJQANCHMSA-N 486.638 3.195 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 4756685 QGIHVRCGBPSREO-WATLYSKOSA-N 468.550 3.492 0 40 JGAB CN(C)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6198554 LKGKXHNRGDWWCO-UHFFFAOYSA-N 458.609 3.147 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4c5ccccc5NC(=O)C[C@H]4C)C3=O)ccc2c1 8922910 XXEFFXQQJMKRKS-CHAGWJKLSA-N 486.528 3.379 0 40 JGAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 9056614 BJWFLJAOLFFSDN-KRWDZBQOSA-N 478.555 3.478 0 40 JGAB O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)NC[C@H]1COc2ccccc2O1 9253123 CWUQFHWARBNPEN-KRWDZBQOSA-N 452.488 3.113 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@H]1c1cccs1 9337423 QQMVEZFXEPRBEJ-SFHVURJKSA-N 462.593 3.284 0 40 JGAB CC(C)C[C@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9429136 JTSKRTIWWUSERX-NAZDKBRTSA-N 496.405 3.458 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)C[C@@H](C)O1 9501455 NQWRXZTXQOIGII-BGYRXZFFSA-N 471.623 3.010 0 40 JGAB O=C1CN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(Cl)cc3)c2)CCN1 9502758 IMDAWKNIRHOIQD-UHFFFAOYSA-N 483.977 3.308 0 40 JGAB O=C(CNC(=O)c1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9835084 YQHVPGASKFQMHH-UHFFFAOYSA-N 481.530 3.017 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9909384 GQTLNQKKVJFXAC-UHFFFAOYSA-N 490.632 3.146 0 40 JGAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)cc1 11917363 DKIRRSKDTFLYGE-SFHVURJKSA-N 480.590 3.468 0 40 JGAB CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(=O)CC(=O)OC)nc2c1 12415186 UYSKHIZTVJNIGZ-UHFFFAOYSA-N 481.574 3.003 0 40 JGAB O=C(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1)Nc1ccccc1O 12507986 FQWOBDYPJBSNGE-UHFFFAOYSA-N 477.901 3.354 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1)C2=O 12521595 GTASHCFGRPGAOT-FYSMJZIKSA-N 476.021 3.167 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N3CCCC3)CC2)cc1 12762225 OYQOUVPCLGQXPD-OAQYLSRUSA-N 461.653 3.411 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 12773029 BHLXVROFHDHHCV-OAHLLOKOSA-N 487.607 3.050 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 12773607 ZMCZZBRXRRGJNW-UHFFFAOYSA-N 465.881 3.190 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Br)cc1 12816793 HPAIKVSJWXFVLI-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1Br 12904532 YWMILLHUVBGMRC-UHFFFAOYSA-N 494.367 3.170 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3cccc(Cl)c3)CC2)cc1 13037915 NCEGVRRXTCKBMF-GOSISDBHSA-N 464.031 3.476 0 40 JGAB CCCCN(C(=O)CN[C@H](C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13039718 PHIAFYGJNWSGDX-GOSISDBHSA-N 465.598 3.412 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500430 FAFUQPCZSUFSDX-HSZRJFAPSA-N 478.553 3.379 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13501493 AGCDZYPNZIUKOO-DEOSSOPVSA-N 470.545 3.215 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13508784 VIGWZKROZWNJSZ-VWLOTQADSA-N 457.534 3.277 0 40 JGAB COc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)c(OC)c1 13562435 XKOZHKJVKRZWDZ-UHFFFAOYSA-N 454.552 3.407 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 15344498 FVFZNFSJNBDTRN-UHFFFAOYSA-N 463.603 3.484 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(Cc2c(C)nc3ccc(C)cn3c2=O)n1C 15859201 UGOHZUDXBZFJGK-UHFFFAOYSA-N 478.578 3.078 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccc(F)cc2)cc1OC 16227530 UPOLRNUHDJBDET-RZQQEMMASA-N 462.543 3.343 0 40 JGAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccco1 19818107 USOKDXWCFCIGTB-DHIUTWEWSA-N 472.545 3.003 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1 20007248 MFCNGEWKIPYXAF-JOCHJYFZSA-N 481.574 3.490 0 40 JGAB CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1 20084222 AYKWYIMMFVABGF-QHCPKHFHSA-N 493.612 3.038 0 40 JGAB COc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC 20109234 WMORJZMCIBGIOE-UHFFFAOYSA-N 484.528 3.051 0 40 JGAB COc1cccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308375 ARWYXXRQSJOAPE-HSZRJFAPSA-N 464.518 3.078 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCCC[C@@H]1C 21127318 YEZUGAFMUIIEHX-LSDHHAIUSA-N 495.985 3.491 0 40 JGAB O=C(c1ccc2c(O)nc3c(-c4ccccc4F)nnn3c2c1)N1CCN(c2ccccn2)CC1 21867390 SMRVEJPUIOALKP-UHFFFAOYSA-N 469.480 3.147 0 40 JGAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22279557 TWWAHSGOAZZDAN-GOSISDBHSA-N 472.588 3.163 0 40 JGAB O[C@@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22851028 JOMBZLFCXNSKEQ-OAQYLSRUSA-N 496.587 3.491 0 40 JGAB in-man C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 22919290 MIFDYAUQZJGQLX-HWWNHIDJSA-N 482.650 3.129 0 40 JGAB c1ccc([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(C3CCCCC3)CC2)cc1 22929670 RLYYJLSKBWAIHU-RUZDIDTESA-N 460.582 3.490 0 40 JGAB CCc1ccc2nc(N(CCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)sc2c1 22998421 RAMYDMGRBZQIPT-OAQYLSRUSA-N 453.564 3.364 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)c1 23150148 GONIPWXHSLILTB-UHFFFAOYSA-N 492.576 3.224 0 40 JGAB O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23540855 LPIAVLOWZUNHLW-NRFANRHFSA-N 462.527 3.432 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)c1ccccc1F 26920542 JWLJHQXJJLUEIG-RDEMWXPNSA-N 469.561 3.292 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)cc1OC 30753870 AQGBYPVVDGKBPL-UHFFFAOYSA-N 476.501 3.494 0 40 JGAB CCCCNC(=O)CN1CCN(C(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)CC1 35278981 HVBNLFSKOFAEML-UHFFFAOYSA-N 453.612 3.378 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C(C)(C)NC(=O)NCc1cccc(Br)c1 40155387 ZTVAKXMFCPSYIE-UHFFFAOYSA-N 476.371 3.457 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57594598 KZGYLASDXFHUSU-QFIPXVFZSA-N 480.569 3.003 0 40 JGAB CCOc1ccccc1N1CCN(CC(=O)Nc2ccc(I)cc2)CC1 57851793 XWDIZYJCBVIYGS-UHFFFAOYSA-N 465.335 3.451 0 40 JGAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCC[C@@H]3[C@@H](C)NC(=O)OC(C)(C)C)n21 58159209 ZDZVLCAVFUMUDJ-SJLPKXTDSA-N 454.575 3.157 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4Cl)CC3)=C2C(=O)OC)cc1 67689671 GCUSPYITZNWZHT-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N1CCC(NC(=O)Nc2ccccc2)CC1 69978952 QGFZBPBFBNTNGD-NRFANRHFSA-N 493.029 3.456 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccccc5C)CC4)c3CO2)cc1 97943758 JUPMKBKLDCTZFC-XMMPIXPASA-N 473.577 3.335 0 40 JGAB CNc1nc2cc[nH]c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c-2n1 100088374 UCJCVNFPNDGXHS-UHFFFAOYSA-N 454.122 3.436 0 40 JGAB in-vitro CCOCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(Br)ccc21 100873414 MJMMQEJSYMNLCS-LNVKXUELSA-N 488.363 3.225 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223181319 QUUSYDDRQHBBPG-YSIASYRMSA-N 474.001 3.315 0 40 JGAB CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223440915 UVTPPOLUOHDZRB-VWLOTQADSA-N 497.592 3.103 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223496382 DXHJGFSMSNKYFZ-QFIPXVFZSA-N 494.057 3.482 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223580032 FACUWKHXUADZHM-NRFANRHFSA-N 477.602 3.315 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223736494 DHNBWBPWWUWACH-FQEVSTJZSA-N 485.650 3.491 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccccc2OC)cc1 223823243 IMAZOBWOANYFEP-UHFFFAOYSA-N 488.537 3.233 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(OC(C)C)cc1 224403979 CKSLDJFIUSLLGW-UHFFFAOYSA-N 462.568 3.075 0 40 JGAB C[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224606492 JOWBLHZBCQFAAT-KRWDZBQOSA-N 450.004 3.407 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225143672 UEAZJABLLCULJP-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 225305107 ANELTRDJXZPIFN-UHFFFAOYSA-N 492.985 3.240 0 40 JGAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(OC)c(C)c1 225871164 WGTCASBNHGEXIR-HXUWFJFHSA-N 480.030 3.474 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2c(C)ccc(C)c2nc1O)C[C@H]1CCCO1 253500422 MGYGIMCXOZDXPN-HYBUGGRVSA-N 496.612 3.485 0 40 JGAB CCc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1 257228164 FSOSPOSHCTZYJV-VWLOTQADSA-N 489.016 3.356 0 40 JGAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)N1CCOCC1 257293320 QOZPNIWFVGMNSF-UHFFFAOYSA-N 494.560 3.064 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)CCCc2cn[nH]c2)C[C@@H](Oc2ccccc2F)[C@@H]1O 257311912 ULNURRWQEMMOJW-KUSCKROYSA-N 484.547 3.208 0 40 JGAB C[C@]1(C(=O)N2CCOC[C@@]3(C2)CN(c2ccccc2)C(=O)O3)CC(c2ccccc2Cl)=NO1 257341121 ZIWYQAGGBDIUMY-DNQXCXABSA-N 469.925 3.478 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 260897641 JITWIBAMJPTJHI-SJORKVTESA-N 466.987 3.333 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1cccc(C)c1C)S(C)(=O)=O 260943109 TZXVANMMEBPGDD-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c1 408662800 PNEUYNNDYIRPAY-HXJYVALZSA-N 478.501 3.035 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408664908 PTJUPNGZWPLJRG-CQQGMMLSSA-N 490.556 3.209 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1C 409012050 IPORLRCEZYEGFU-RCCKNPSSSA-N 451.548 3.389 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 409033817 MABWGEDFJJCZLR-YJADQXIJSA-N 478.570 3.291 0 40 JGAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 512972806 WXRVRSJWNOUQBD-MRXNPFEDSA-N 456.564 3.430 0 40 JGAB COc1cc(CCC(=O)N2CCCN(C3CCOCC3)CCCN(C(C)=O)c3ccccc3C2)on1 643580269 TVAYXKGULOSDDG-UHFFFAOYSA-N 498.624 3.272 0 40 JGAB Cc1n[nH]cc1CNC(=O)CC1(N2Cc3ccccc3C2=O)CCN(Cc2ccccc2)CC1 1565524213 GFXQHRDQEYYCGG-UHFFFAOYSA-N 457.578 3.415 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 913632 ONLZIWDTYMDAKL-OAQYLSRUSA-N 484.574 3.383 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857687 BHTRKEVKTKCXOH-XYCKLAJZSA-N 499.714 3.397 0 40 JGAB CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2133040 PXNSDLLOUZIXME-VLIAUNLRSA-N 478.501 3.430 0 40 JGAB biogenic CCOC(=O)[C@@](O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F 2260770 DNWJTMKOXPGBEV-IBGZPJMESA-N 474.457 3.127 0 40 JGAB COCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6239033 RGILJYKTHNMVAD-UHFFFAOYSA-N 459.543 3.208 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)ccc21 9193396 HKJBESMWYYWGJI-UHFFFAOYSA-N 491.784 3.242 0 40 JGAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)n1 9264019 SFUOGVKEXDDHLB-NSHDSACASA-N 450.977 3.283 0 40 JGAB CCOC(=O)c1cc(NC(=O)CSc2nnc3[nH]c4ccccc4n23)cc(C(=O)OCC)c1 9367969 FRCOALCINGQLSD-UHFFFAOYSA-N 467.507 3.295 0 40 JGAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3cccs3)s2)s1 9391091 GEECMBQVPRYXNU-UHFFFAOYSA-N 458.641 3.475 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCCCC1 9402940 ZVFHUFJTTHLCJC-UHFFFAOYSA-N 484.530 3.072 0 40 JGAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9441796 KDWMOUYZKOQSKE-VWLOTQADSA-N 468.529 3.238 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccc(-n2cncn2)cc1 9467969 DOFSICDGROCWIO-INIZCTEOSA-N 491.529 3.288 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9513169 POISXUSXLRVAGY-UHFFFAOYSA-N 496.976 3.327 0 40 JGAB COc1cccc(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 9550328 KGRQDQXAURYKQI-UHFFFAOYSA-N 479.508 3.074 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c(C)c1 9577676 UFUPFPPUKYBVOS-MHZLTWQESA-N 472.545 3.287 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1cccc(Cl)c1 9674664 AFVZHROLHVIVNJ-CVEARBPZSA-N 462.691 3.034 0 40 JGAB CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OCC 9678018 OYYYEBRNCWDOIP-UHFFFAOYSA-N 494.596 3.194 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccccc2)c1 9741747 NRHDHWAWGLVSMT-FQEVSTJZSA-N 467.590 3.259 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(OC)c1 9861571 VFMXASYJOYBRPH-HXUWFJFHSA-N 477.583 3.073 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)cc1 9973812 PPLOEDOAQFUEGQ-AWEZNQCLSA-N 453.358 3.497 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c2ccccc2O1 12524912 BXZMSQAQRQYLCO-YLJYHZDGSA-N 450.520 3.032 0 40 JGAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCc2ccccc2CN2CCOCC2)c1 12552627 RHEBBIVRZUGJMY-UHFFFAOYSA-N 465.623 3.433 0 40 JGAB O=C(CNC(=O)c1ccc(F)cc1F)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 12912198 BNPGPUNYKUIAIX-MFOYZWKCSA-N 479.892 3.201 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)c1C 12940473 WEAVFDYGNNAXLM-HHHXNRCGSA-N 498.627 3.427 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C1=O 12974001 YPYAUTFMMJYYFH-JBEBIEQOSA-N 469.563 3.455 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12977371 IWYIYDDQVANSGF-SFHVURJKSA-N 450.944 3.143 0 40 JGAB C[C@@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NCc1ccc2c(c1)OCO2 13056529 CEYBTWOYLCFGCH-MRXNPFEDSA-N 488.496 3.193 0 40 JGAB O=C(NCc1ccco1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502441 YSGSXXQJRGBIDM-JPYJTQIMSA-N 479.562 3.151 0 40 JGAB CCOc1ccc(-c2cc(C(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)no2)cc1OCC 13735255 DQFOZVYRGGRNFO-INIZCTEOSA-N 474.539 3.256 0 40 JGAB Cc1cc(N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)nc(C(C)C)n1 14016765 QSVFZNNFUGDMJD-UHFFFAOYSA-N 464.614 3.342 0 40 JGAB COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2c(C)noc2C)C3)cc1 14540144 XCWYQKWFOBUKGU-UHFFFAOYSA-N 477.565 3.416 0 40 JGAB Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(Cc5ccccc5C)CC4)c3C2=O)n1 14995441 HAKBTMJCKFPFKC-UHFFFAOYSA-N 457.578 3.427 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccc(OC)c(OC)c2OC)ccc1C 15611349 SOBDTRJFYPVJHQ-UHFFFAOYSA-N 450.557 3.233 0 40 JGAB CCc1ccc2c(c1)[C@@]1(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959755 BDZUWLQMKUOURQ-YTEUAAESSA-N 479.580 3.455 0 40 JGAB biogenic Cc1cc(C(=O)OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c(C)n1Cc1ccco1 16695822 NGPCNVDHOBXUDO-FQEVSTJZSA-N 476.595 3.251 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Nc2n[nH]c(NC(=O)Nc3ccc(C(=O)OCC)cc3)n2)cc1 17108498 WPGQOTRECFBSJW-UHFFFAOYSA-N 481.469 3.446 0 40 JGAB C[C@@H](OC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(N(C)C)cc1 19471385 HUGJKJOSNFBIFF-QAPCUYQASA-N 462.593 3.216 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1cccc(OC(C)C)c1 20308501 YEORZUXDPBQXPG-XMMPIXPASA-N 478.545 3.466 0 40 JGAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ncc2c(n1)CCCC2=O 20555745 RAQSLXUMJGKUBF-UHFFFAOYSA-N 455.562 3.341 0 40 JGAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC 22530209 FLLCZSNJXSNCSK-CYBMUJFWSA-N 471.373 3.110 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN3CCN(Cc4csc(-c5ccco5)n4)CC3)CC2)c1 22930099 DANYMENABDFBDL-UHFFFAOYSA-N 479.650 3.174 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)NCc1ccccc1 23035757 YIJQMGTYWOWPRS-UHFFFAOYSA-N 464.543 3.220 0 40 JGAB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 24395155 KLGKJXCKFUNETA-INIZCTEOSA-N 455.356 3.471 0 40 JGAB CN1C(=O)N(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)C(=O)C12CCCCC2 24591553 UJXJVXVSCDIYJL-INIZCTEOSA-N 456.568 3.405 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 25678563 VZBHAQVDQWCYQZ-UHFFFAOYSA-N 457.596 3.317 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 26113135 OIAHJAINXNOAPG-UHFFFAOYSA-N 458.609 3.063 0 40 JGAB COc1cc(OC)cc([C@@H](NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c2nccn2C)c1 29131772 ILHYXWWYAZXFKP-LGAXDAQDSA-N 480.609 3.364 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)c2cc(C)n(-c3nccs3)c2C)c(C(=O)OC)c1C 32809874 HQRQFNIILYINOB-UHFFFAOYSA-N 491.547 3.289 0 40 JGAB O=C(NCc1nc(-c2cccnc2)no1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 32814731 HUWBTDFEJBDHBM-UHFFFAOYSA-N 453.455 3.002 0 40 JGAB COCCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1 32868722 FWUKQEDRSGDXFR-UHFFFAOYSA-N 465.911 3.037 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34866266 DFDIPKZZIWYVQJ-UHFFFAOYSA-N 491.919 3.312 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H]([C@H](C)O)N[C@]12C(=O)Nc1ccc(Cl)cc12 35828159 ZXKMVIOQPIHHBP-FEFLEJNOSA-N 450.322 3.147 0 40 JGAB O=C1NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@@H]32)C(=O)N1c1ccccc1 36056359 DICLEWSFPBYTGF-DYESRHJHSA-N 461.465 3.453 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@H](O)COc3cc(Cl)ccc3Cl)CC2)cc1 36395146 JWFGUDYWCBAINK-SFHVURJKSA-N 473.422 3.438 0 40 JGAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@H]3C(=O)NCCn2nc(-c3ccco3)ccc2=O)cc1 36709201 NRPLNRBIDUDRGU-QGZVFWFLSA-N 489.557 3.367 0 40 JGAB Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)C2)n1 40146993 DHCOSOWVFGGASU-VXKWHMMOSA-N 472.545 3.427 0 40 JGAB O=C(CCn1c(=O)c2ccccc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12)NC1CCCCC1 48988714 GONAQKNCGCUCMO-UHFFFAOYSA-N 479.968 3.352 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl 56952747 WEFYGZDXGJSZLM-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2Cc1cccc(Cl)c1 56952770 IAFZYRRSLBRCPC-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 57681194 CKEZEJIJCPTVMW-UHFFFAOYSA-N 456.520 3.343 0 40 JGAB COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@](C)(OC)[C@@]4(O)C[C@@H]32)CC1 59410366 GMYLBVYWOJNCTD-WXIKRIJDSA-N 472.626 3.095 0 40 JGAB biogenic Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)NCc4ccccc4Cl)nc23)cc1 64580770 QCGBDRHNAIFEMH-UHFFFAOYSA-N 487.947 3.137 0 40 JGAB COc1cccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 67291587 GMGDYKMYLHVZEF-UHFFFAOYSA-N 468.554 3.297 0 40 JGAB CC(=O)N1C[C@@H](c2ncn(C(C)C)n2)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21 96156351 DWGXZPCJPRYZIC-HSZRJFAPSA-N 458.566 3.320 0 40 JGAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccccn4)cc32)n1 96156387 MFUZEYDRRQPWAL-OAQYLSRUSA-N 467.533 3.371 0 40 JGAB CSCC[C@@H](C(=O)O[C@@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220454 HZTXLTZBHYMZJJ-JKVCCZHVSA-N 467.587 3.284 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21 101341860 QLZVJTGHKNEIBD-CROMWVBPSA-N 466.335 3.189 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)N1CCC[C@H]1c1cccs1 105125519 PAHWKSAFUZYTQW-RDPSFJRHSA-N 463.607 3.387 0 40 JGAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)CCCC2 222982592 PICKODMHZKLKKC-LJQANCHMSA-N 455.624 3.134 0 40 JGAB COc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)ccc1OC(C)C 224504207 NLYSJNDOKCWMEY-UHFFFAOYSA-N 452.598 3.141 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224657307 YLMNAYCQIAQTIR-IBGZPJMESA-N 489.613 3.458 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224860073 MYMOZWLTODZDLZ-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1OC 224971487 AQAQGABUALSZOJ-KRWDZBQOSA-N 461.584 3.487 0 40 JGAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 225092501 YGZUYTICKBNZOO-UHFFFAOYSA-N 460.562 3.285 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)ccc21 225127610 GQLFXUUZRPHWAW-CQSZACIVSA-N 463.556 3.261 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 225798081 JOHDEANSCUZXIB-UHFFFAOYSA-N 461.584 3.410 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 229928784 GKCOZSDBJLATDI-DOUCHOMGSA-N 498.535 3.285 0 40 JGAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3ccnc(N4CCN(C)CC4)c3)n2)c1 257209716 BRPSFTUSUCKEND-RUZDIDTESA-N 456.594 3.500 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260574358 UVQBOZXYBZJLLE-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 260846801 ZRKZLTVAFWFKLW-KBPBESRZSA-N 470.975 3.398 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260902497 VNPCHPUPJBZODY-LJQANCHMSA-N 477.602 3.150 0 40 JGAB O=C(NC1CCC1)c1nnc2n1C[C@H]1N(C(=O)Cc3ccccc3)CC[C@@]1(c1ccccc1)CC2 306135746 OZQGZUWWYZKYRG-QDPGVEIFSA-N 469.589 3.288 0 40 JGAB Cc1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)ccc(Br)c1Cl 408670725 XWDAPPAIVWRJDE-UHFFFAOYSA-N 465.687 3.189 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 408671427 YBQLDKPLVNYGKJ-ZMMDUFCOSA-N 462.502 3.416 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 409060343 QEUUGJZJRAVFLO-UHFFFAOYSA-N 494.013 3.140 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc(CCc2nn[nH]n2)cc1 524733154 ZKQKDTSSHBNFMP-VWLOTQADSA-N 493.527 3.129 0 40 JGAB Cn1ccnc1COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1 585271763 CHQWZZGJNHBAGF-XMMPIXPASA-N 457.958 3.295 0 40 JGAB O=C(CN1CCC(O)(COc2ccc(Cl)c(Cl)c2)CC1)NCCOc1ccccc1 585274318 VRKLDMZAJKEVFB-UHFFFAOYSA-N 453.366 3.394 0 40 JGAB COCc1ccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1 1565556126 NTSRHJXPDUIGNF-LEAFIULHSA-N 471.557 3.265 0 40 JGAB COc1cc(C(=O)Nc2sc3c(c2C(=O)NCCCO)CC[C@H](C)C3)cc(OC)c1OC 1791765 KBAORZLEOIUDHC-ZDUSSCGKSA-N 462.568 3.263 0 40 JGAB O=C(Nc1cccc(Br)c1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007742 YJRUVZISIMGALI-UHFFFAOYSA-N 470.323 3.084 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(CC)cc1 6501398 BPXULADQCGWTLF-QGZVFWFLSA-N 457.600 3.261 0 40 JGAB COc1ccccc1N1CCN2c3cc(Cl)ccc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]2C1 8773652 OJTPVKLJMUMULG-HXUWFJFHSA-N 456.926 3.422 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 8824705 ROEQBCOKWFOUQF-KRWDZBQOSA-N 488.953 3.423 0 40 JGAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)cc(=O)c2c1 8917655 RHVXEZKZQJCOTE-HOTGVXAUSA-N 470.547 3.406 0 40 JGAB CCCCc1ccc(-n2nnnc2SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 8965943 RCYBQQKADMADQA-NRFANRHFSA-N 485.635 3.317 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3)ccc2N2CCOCC2)cc1 9097242 KPBUPCXCEQORSX-UHFFFAOYSA-N 497.573 3.350 0 40 JGAB COc1c(Br)cc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1Br 9236020 PIGGWKNAADAQSO-UHFFFAOYSA-N 489.143 3.432 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccc(Cl)cc1 9254463 PDIAKJYVQPKYBK-UHFFFAOYSA-N 473.776 3.330 0 40 JGAB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nccs1 9262511 UKXLCODUKWHAKJ-UHFFFAOYSA-N 456.475 3.202 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 9388031 ZVVSQITXDJZVKI-UHFFFAOYSA-N 495.573 3.155 0 40 JGAB O=C(CSc1ncnc2sccc12)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9683669 NRSRGSXDGWDBSK-UHFFFAOYSA-N 475.555 3.310 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9723293 MPAZYENLCFOXOS-SFHVURJKSA-N 471.604 3.083 0 40 JGAB Cc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747995 CNIFAISJPAIGMC-FQEVSTJZSA-N 478.014 3.014 0 40 JGAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)Nc2ccccc2)C(=O)N(C)C1=O 9973774 NLHUMYOSFSZGAN-UHFFFAOYSA-N 458.927 3.386 0 40 JGAB COc1ccc(OC)c(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1 10166355 IMXASDGQEWMBDE-UHFFFAOYSA-N 450.491 3.233 0 40 JGAB Cc1cccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C 12603974 YGWVVZUQSVPATA-UHFFFAOYSA-N 484.647 3.255 0 40 JGAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 12631075 REXAIJKVEZTOMO-UHFFFAOYSA-N 490.475 3.282 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12 12685676 JLNHCJXKDLXVAG-UHFFFAOYSA-N 474.542 3.423 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1 12691330 YQOFDXAZHZKOPC-SFHVURJKSA-N 451.596 3.316 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)cc2)C[C@@H](C)O1 12912235 UDGYPYXTRPCBFP-VWKPWSFCSA-N 498.020 3.310 0 40 JGAB CCN(CC(=O)Nc1ccccc1I)C[C@H]1COc2ccccc2O1 12971710 ZZCBUCYNSLCIOL-AWEZNQCLSA-N 452.292 3.392 0 40 JGAB Cc1cccc(-c2nnc(S)n2CC(=O)NCC(=O)Nc2ccc(Br)cc2C)c1 12997875 ZSFPXMMPRSCHHF-UHFFFAOYSA-N 474.384 3.368 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)NC[C@@H](c1ccc(OC)cc1)N1CCOCC1 13134176 JXYHMRVQYYKWDQ-IBGZPJMESA-N 499.427 3.208 0 40 JGAB O=C(CN[C@H](c1ccccc1)c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14123658 DFWNYVGWVUDBTC-XMMPIXPASA-N 469.632 3.101 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C1=O 14170276 NJJJQJHGSVPBQL-HSZRJFAPSA-N 493.570 3.075 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 14246861 OCQXGUUJROOUIF-LJQANCHMSA-N 488.606 3.464 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c[nH]c2ccccc12 14865010 OGGSPCREQMCHOQ-UHFFFAOYSA-N 457.552 3.157 0 40 JGAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n1 16751837 LSHWTKCVEIITHC-UHFFFAOYSA-N 459.937 3.069 0 40 JGAB CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)(C)C)cc2)NC(=O)N[C@H]1c1ccco1 18270873 FZANWCNGQMQJME-NRFANRHFSA-N 456.495 3.370 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1C 19797356 XQEINPNDPMRZIL-QFIPXVFZSA-N 478.567 3.340 0 40 JGAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c12 19822761 BCBPDCZHZZVNDF-UHFFFAOYSA-N 464.635 3.436 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 19869110 PNRMTJZDRZGQOV-UHFFFAOYSA-N 497.548 3.406 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccc(OC(C)C)cc1 20308422 ODLJAVCCIVAURJ-DEOSSOPVSA-N 478.545 3.466 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(Cl)cc1 21601042 BCTDYIYIWHSIRA-APWZRJJASA-N 479.027 3.442 0 40 JGAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(CCOc3ccccc3)CC2)C1=O 22792336 VPOIWSAUZYYCDV-HHHXNRCGSA-N 458.562 3.261 0 40 JGAB c1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(C3CCCCC3)CC2)cc1 22929667 RLYYJLSKBWAIHU-VWLOTQADSA-N 460.582 3.490 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCOCC2)cc1 23989911 XXBJPBAGPBGQJH-URXFXBBRSA-N 466.582 3.129 0 40 JGAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)n2)cc1 24823130 DXDCYQAFHOTUNI-UHFFFAOYSA-N 457.534 3.277 0 40 JGAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)N1CCC[C@H]1c1ccc2c(c1)OCCO2 24831807 ATDFPHKCRAWCMB-FQEVSTJZSA-N 483.590 3.420 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1 31749176 XSTPLLOZNIQOGI-XMMPIXPASA-N 468.579 3.255 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)c1 32071124 BUHBNLWFHKOUJN-LBPRGKRZSA-N 450.421 3.015 0 40 JGAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccc(Cl)cc1Cl 32071292 QBINDSNQGRVMOG-HNNXBMFYSA-N 450.278 3.053 0 40 JGAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)Nc1ccccc1F 32615566 MFOZLKOJRJSLNU-UHFFFAOYSA-N 465.510 3.134 0 40 JGAB COc1cccc(-c2nc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cs2)c1OC 32759443 UJXIDAOIBFYZKI-JOCHJYFZSA-N 481.574 3.312 0 40 JGAB O=C(Nc1ccccc1Oc1ncc(Cl)cc1Cl)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 32931662 FMEBBRQGXPQWNM-CYBMUJFWSA-N 497.360 3.285 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc(C(C)(C)C)cc1 35306708 AMROOGBBFICUQU-KRWDZBQOSA-N 476.668 3.435 0 40 JGAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(C)c4)CC3)nnc12 35528283 BQZCFYYOBOKSAG-UHFFFAOYSA-N 478.622 3.496 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 36067467 CIKRFVBQDXQSIY-CRAIPNDOSA-N 483.635 3.190 0 40 JGAB CCOc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC 44841361 DGPUNQBPXRKJID-SFHVURJKSA-N 466.625 3.305 0 40 JGAB COC(=O)CCNC(=O)CCCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl 46086285 HWDTZILZRJTMQH-UHFFFAOYSA-N 485.393 3.265 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1 56896439 ZHTFXWKVVIPTEZ-XMMPIXPASA-N 470.570 3.071 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 57415497 OQGDGYBERXCEAV-XMMPIXPASA-N 470.614 3.207 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)CC1 65591695 KVWUDSYFKCDNTL-UHFFFAOYSA-N 475.570 3.477 0 40 JGAB Cc1nc(-c2cccc(F)c2)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1CCO 67316776 ZPLOYXRHAFCXIU-UHFFFAOYSA-N 460.303 3.294 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4C4(CCCCC4)[C@H]3C2=O)cc1 100770497 LQWHQINYFPXYRS-CABCVRRESA-N 458.561 3.479 0 40 JGAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n(C)c12 100820391 SASSMNAWVUFIRT-ORFOSUJFSA-N 489.619 3.178 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(-c4ccccc4)s3)c2)CC1 113733310 JUPYKWFSHLPBBX-UHFFFAOYSA-N 477.999 3.047 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222507821 DCZKDINFYSPFJJ-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)c1 222934844 PHERGWLDRXOYNX-UHFFFAOYSA-N 460.531 3.389 0 40 JGAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223060995 VLTDCGAKQLIRFM-OAQYLSRUSA-N 458.580 3.370 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 223572995 GCRNXQPIAHKEIW-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224021994 GDESWBSUPHHINI-LJQANCHMSA-N 489.638 3.138 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224048437 PMLWSGKJUDLHBZ-HSZRJFAPSA-N 491.629 3.358 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 224129858 BCIMMAOPWXPLAT-UHFFFAOYSA-N 475.792 3.372 0 40 JGAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323266 HMITUHDEYDIZMC-QHCPKHFHSA-N 460.596 3.441 0 40 JGAB C[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224606541 JOWBLHZBCQFAAT-QGZVFWFLSA-N 450.004 3.407 0 40 JGAB CCOc1ccc(C(=O)N2CCOCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224837306 IEEWHIDRDALOTQ-UHFFFAOYSA-N 452.960 3.032 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 225411152 XOCOMITYINZYEQ-QGZVFWFLSA-N 459.568 3.115 0 40 JGAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)cc1 225719445 VSTPVHYPJGHKAF-UHFFFAOYSA-N 460.537 3.181 0 40 JGAB CCN(c1ccc2sc(C(=O)NCCN3CCOCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 225855457 JBVJYTMNCTUNRC-UHFFFAOYSA-N 487.647 3.487 0 40 JGAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccc(OC)c(NCc3cccnc3)c2)C1 257287899 PRXXRPVTNZJHAL-AREMUKBSSA-N 459.550 3.017 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260710551 CVXIKSQVQYAKOO-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 260887934 KRHUELJPBIWGCN-ROUUACIJSA-N 480.030 3.438 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261006578 SSKKUMNZVYREKP-UXHICEINSA-N 489.638 3.102 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N(C)C)o4)c(=O)n32)cc1 409041262 ZYSZTFGZMOFOBL-POEBIKTISA-N 495.601 3.245 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCc3c(cccc3NS(C)(=O)=O)C2)cc1 617441359 VNTQVYOIOSMDJG-UHFFFAOYSA-N 488.569 3.264 0 40 JGAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 874737 PKFSEDCIYYYLBG-UHFFFAOYSA-N 464.635 3.354 0 40 JGAB COc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1 3366085 MFKNPCYHVKQSSD-NSHDSACASA-N 465.582 3.057 0 40 JGAB CCc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 6197599 FABJIKSQPIIKME-UHFFFAOYSA-N 498.008 3.429 0 40 JGAB CCCCn1c(SCC(=O)Nc2c(F)cccc2F)nc2cc(S(N)(=O)=O)ccc21 6338617 PLRZDKISYOIPHG-UHFFFAOYSA-N 454.524 3.493 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)c1 8850023 MWOLCKLLYAXXCD-UHFFFAOYSA-N 498.586 3.420 0 40 JGAB CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 8934375 DXQJFZPYSMJRCO-OAHLLOKOSA-N 466.991 3.189 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)cc1 9134556 VQHFKYRWPWOQLY-JTSKRJEESA-N 491.585 3.015 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(OC)c(OC)cc32)cc1 9287121 KSRWKKYONQJPLZ-UHFFFAOYSA-N 475.501 3.207 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1cccs1 9405354 REUORVSNXYUPEL-UHFFFAOYSA-N 453.549 3.426 0 40 JGAB O=C(NCCCn1ccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 9410899 YWYSDEFRXHIOIR-RDTXWAMCSA-N 462.432 3.289 0 40 JGAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9592638 IHAJQTAMOYJUCM-FQEVSTJZSA-N 486.619 3.093 0 40 JGAB CCOCCCNC(=O)NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1OC 9635619 BBCHAFOHUNLVCJ-UHFFFAOYSA-N 475.596 3.349 0 40 JGAB CCn1c(CN2c3ccccc3CC[C@@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9641859 XGSJMYTYUBRLIH-SFHVURJKSA-N 454.596 3.418 0 40 JGAB Cn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)nnc1-c1ccncc1 9767948 MMANNCZKVSALOE-UHFFFAOYSA-N 450.549 3.435 0 40 JGAB O=C(c1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 9778727 XXMFBDYVKQAMCP-UHFFFAOYSA-N 465.453 3.280 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(-c4ccc(Cl)cc4)nn3C)n2N)cc1 9877396 UHRDCHORQQIRET-UHFFFAOYSA-N 469.958 3.452 0 40 JGAB Cc1cc(C)c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 9883358 VEYLYSFIDMVETH-UHFFFAOYSA-N 459.351 3.461 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OC)c(OC)c2)c(OC)c1 9905446 LPRKFUUHZUPJDA-OAQYLSRUSA-N 451.483 3.240 0 40 JGAB O=C(CCNS(=O)(=O)c1cc(Br)ccc1Br)NCc1ccc(F)cc1 9909933 DYUHGNXCAOSDKT-UHFFFAOYSA-N 494.180 3.336 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 9974686 TWWAPLPTGFYYJW-CQSZACIVSA-N 466.943 3.175 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)CC1 10541909 OCFXETYIODIMDQ-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)cc1 12215964 XYFVLGXVAOKTPW-UHFFFAOYSA-N 468.583 3.342 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Br)cc2)CC3)cc1 12342392 VOOIKPRMHSWFPB-UHFFFAOYSA-N 495.395 3.111 0 40 JGAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12981100 BHDFIGJBWHUBHN-ZDUSSCGKSA-N 467.378 3.297 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508284 PHGLEIQBUQIVHP-VWLOTQADSA-N 493.514 3.242 0 40 JGAB COc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 13941732 BTQNLJACAYBITI-GOSISDBHSA-N 471.579 3.107 0 40 JGAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)c(F)c1F 14271836 YQDUEWXMQJAKDZ-UHFFFAOYSA-N 456.465 3.130 0 40 JGAB COc1ccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccccc2OC)cc1Cl 14797662 RTJITCOFAGGRIA-OAHLLOKOSA-N 458.989 3.396 0 40 JGAB Cc1ccc(CNC(=O)[C@@H](C)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 16021791 WSVDBLFVZVOEDS-XMSQKQJNSA-N 451.567 3.478 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024537 FUTHLWKXFLOEOP-XHOYROJHSA-N 482.378 3.068 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Br)cc1 16028017 CRXYUWPTQNJUBC-UHFFFAOYSA-N 453.358 3.041 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cccs4)n3n2)cc1OC 16047683 LRULTOUYNSUDFY-UHFFFAOYSA-N 450.567 3.058 0 40 JGAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)C1 16093108 JWMSNXBAYNZJRF-JTQLQIEISA-N 455.168 3.175 0 40 JGAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 19816427 NFPPFXBPUAOEES-UHFFFAOYSA-N 470.551 3.491 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 19909101 LYPMAIHDZNRZPC-DEOSSOPVSA-N 466.603 3.408 0 40 JGAB Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 19941211 MONUXAJBVJDCBY-STQSFFJQSA-N 487.597 3.302 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 19941235 NUUZMQLVLNDEJJ-JCYUZIAUSA-N 491.560 3.133 0 40 JGAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007269 SPEYIMFPKOZFCK-OAQYLSRUSA-N 468.575 3.218 0 40 JGAB CC(C)n1cnc2nc(COc3ccc(NC(=O)COc4cccc(F)c4)cc3)cc(=O)n21 21797021 HGLKKOYYEKUQPM-UHFFFAOYSA-N 451.458 3.208 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 22367791 YTQQXAGHUYNDNZ-UHFFFAOYSA-N 453.944 3.262 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@@H](c1cccs1)N1CCC(C)CC1 22810641 LMEHFQWKCDMTKC-CTNGQTDRSA-N 450.674 3.484 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cc1 23101975 CGEXSIWNTXDXLJ-UHFFFAOYSA-N 458.458 3.115 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2)C[C@@H](C)O1 23738708 IDJPSPWAJSOEOE-YOSAUDMPSA-N 471.623 3.051 0 40 JGAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23956273 NWFWQFYPXBIZAN-UHFFFAOYSA-N 466.541 3.279 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cncn2)cc1 23982456 APJXCPIETNJRGJ-QUGAMOGWSA-N 468.517 3.065 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 24842571 YJSUNEAEEITOJC-KRWDZBQOSA-N 486.594 3.046 0 40 JGAB O=C(NCc1ccnc(N2CCOCC2)c1)C1CCN(C(=O)c2cccc3ccccc23)CC1 25290835 UNDKEVOQHGKDOY-UHFFFAOYSA-N 458.562 3.240 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 26690450 KEJXYMQLJYZAFQ-NANFOGFDSA-N 480.568 3.333 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)C1 29570488 ZCXHYZYBNCWBOT-QGZVFWFLSA-N 453.568 3.449 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1 30373098 CCIBUGDBRSAVMJ-UHFFFAOYSA-N 451.951 3.112 0 40 JGAB COc1cc(CNC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc(OC)c1OC 32414343 RZBMYMATENSDQV-UHFFFAOYSA-N 476.576 3.434 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 32904671 HOFDPZFOEWLMHP-UHFFFAOYSA-N 488.544 3.471 0 40 JGAB C[C@@H](C(=O)N(C)Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34856227 DBJLLYOREUMPEC-KRWDZBQOSA-N 469.529 3.059 0 40 JGAB Cc1noc(CSc2ccccc2C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1 40146928 LMUFNTQEVKBPIA-UHFFFAOYSA-N 483.569 3.278 0 40 JGAB COc1cc2cc(CNc3ccc(N4CCN(c5ncccn5)CC4)cc3)c(=O)[nH]c2cc1OC 57712593 FQDSQGGXFWYSDH-UHFFFAOYSA-N 472.549 3.274 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c2cc(OC)ccc2n1C 61943460 GROKIBNGTUOWAB-UHFFFAOYSA-N 468.529 3.263 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287008 XEFXRJDTFLQUKN-XMMPIXPASA-N 496.633 3.410 0 40 JGAB O=C(O)[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(Br)cc1 71980635 IGAGWNLXOOCWTL-LJQANCHMSA-N 459.340 3.367 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Br)cc4)no3)C2=O)cc1 101275129 HOVJRDYMVQNULC-SJORKVTESA-N 483.282 3.001 0 40 JGAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 222890900 YVOXTWNBYQVUOU-MRXNPFEDSA-N 493.423 3.380 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 224257512 YZYOTVJVOZASRB-UHFFFAOYSA-N 465.531 3.310 0 40 JGAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2C)S1(=O)=O 224582694 UNRDUIWXBRLDMD-UHFFFAOYSA-N 460.552 3.108 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)[C@@H](CC)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 224872432 PIMCSOCRRLKGCH-HXUWFJFHSA-N 488.566 3.005 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-n1cnnc1 225524554 JMWKUOOVBJLGGC-RPWUZVMVSA-N 486.605 3.404 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225581216 NOXXQKVAGXRYGF-INIZCTEOSA-N 483.993 3.187 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2)n1 226086269 BCBGKAAEGNKMRL-UHFFFAOYSA-N 496.589 3.328 0 40 JGAB CN1C(=O)CO[C@@H](C(=O)N(CC(=O)O)Cc2ccc(Cl)c(Cl)c2)[C@H]1c1ccccc1 257269446 MPYMRBUDASSLNZ-WOJBJXKFSA-N 451.306 3.005 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1c2ccccc2C[C@H]1C 260763896 INPHMEYZCNYPRE-WZONZLPQSA-N 459.612 3.197 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 260902882 YBZCOSXTVOWTBS-QGZVFWFLSA-N 480.030 3.415 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1C 408583485 ZYJCCJOEIVAUBL-OAQYLSRUSA-N 489.576 3.077 0 40 JGAB CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 408650007 AEIPFQZSFCODKV-INIZCTEOSA-N 471.941 3.313 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCCCC1 408693477 WETBFPKISCMWAH-UHFFFAOYSA-N 459.568 3.260 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)cc1 409166682 FFXPNBYIKBFZLZ-MSOLQXFVSA-N 481.622 3.431 0 40 JGAB CCOC(=O)c1cccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1 409304213 JIGVCTSDUJTMCX-FGZHOGPDSA-N 487.464 3.188 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)CC1 409331014 BOCXMKKFHLYKCY-UHFFFAOYSA-N 464.503 3.011 0 40 JGAB CN1CCN(C(=O)N2CCC[C@@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 585966861 ABQREZZDHNWDPA-MRXNPFEDSA-N 466.426 3.286 0 40 JGAB Cn1ccnc1CN1CCCCOC[C@H](Cc2ccccc2)NC(=O)c2ccccc2OCC1 2037988884 MOOYIRCJCODRTB-QHCPKHFHSA-N 462.594 3.453 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 680814 LMIGQKNVIULNHV-FIWMFUAISA-N 495.601 3.246 0 40 JGAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 2601824 GERYPDLJHCJOSG-AWEZNQCLSA-N 466.512 3.294 0 40 JGAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4cc(C)on4)nnc23)cc1 3299162 DKJYFMVOLCQLQZ-UHFFFAOYSA-N 460.519 3.428 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCCO2 3335690 YRCFDOPRISLIBF-KRWDZBQOSA-N 496.541 3.120 0 40 JGAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 3423037 AKYBMOPMQJBRQE-UHFFFAOYSA-N 493.301 3.494 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1C2)OCO3 4098931 XJTXBUKLGQCZHC-XFQAVAEZSA-N 456.447 3.058 0 40 JGAB biogenic,in-vitro CCOc1ccc(CN(C)C(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1 8635027 FODWUVXNTLZPDQ-QFIPXVFZSA-N 474.355 3.273 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC1CCN(Cc2ccccc2)CC1 8744927 AVGJNLKLBJGAAT-UHFFFAOYSA-N 455.624 3.185 0 40 JGAB COc1ccc(Cc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)s2)cc1OC 9190887 WXCVUEOYZGCTFK-MRXNPFEDSA-N 452.536 3.446 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2coc3ccccc3c2=O)C1=O)N1CCN(c2ccccc2)CC1 9234083 TYWZMLBIVITJIZ-KGENOOAVSA-N 475.526 3.178 0 40 JGAB Cc1ccccc1NC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9264057 ADRNRKVYDBJYLV-AWEZNQCLSA-N 453.524 3.153 0 40 JGAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303328 XBGOZBVBFSPBEP-OAHLLOKOSA-N 467.551 3.384 0 40 JGAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NC2CC2)cc1 9304895 PBDSAOVHOCTHTF-NPMXOYFQSA-N 453.539 3.037 0 40 JGAB biogenic CC1=C[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)Nc3ccccc3)N2c2ccccc21 9421926 PZHKOCOBRBNEPO-KGZUAYNTSA-N 457.530 3.080 0 40 JGAB O=C(NCc1ccccn1)c1c(O)nc2c(Br)cc(Br)cc2c1O 9450880 XINBQHORMZOVPQ-UHFFFAOYSA-N 453.090 3.496 0 40 JGAB CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 9507886 IQOWXLLORUBZNE-UHFFFAOYSA-N 473.595 3.349 0 40 JGAB O=C1Cc2cc(-c3csc(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(F)cc4)n3)ccc2N1 9824050 HWZDPNPBLFQUQX-IBGZPJMESA-N 486.550 3.236 0 40 JGAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 9865949 NQMWSEYQGQZCMH-IZHWHUGBSA-N 485.610 3.208 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccn4)CC3)nnc2N2CCCC2)cc1 9876088 LILMVPKPXBBSHW-UHFFFAOYSA-N 463.611 3.012 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl 9985991 XJWNEPRUCGVXHD-UHFFFAOYSA-N 470.950 3.468 0 40 JGAB Cc1cc(C)c2c(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)sc2n1 10142351 SGHQKRGJSSFLPS-UHFFFAOYSA-N 487.603 3.139 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 10441504 QMCYYCZOXIPRNP-JOCHJYFZSA-N 466.515 3.458 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CC2)cc1 11679914 OUUJPIMBWBIVLF-UHFFFAOYSA-N 455.580 3.470 0 40 JGAB Cc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCC2)cc1 11998216 HGJBFJUQMXIKBG-QFIPXVFZSA-N 455.580 3.019 0 40 JGAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 12627608 QJYBGUPJOWCDHT-AWEZNQCLSA-N 465.000 3.451 0 40 JGAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCCC3)cc2o1 12739171 AOJNYAGJDGMIJP-UHFFFAOYSA-N 484.578 3.400 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12746922 DWIANPWKVRAIKM-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12755578 UQRKDWFKDBIOKM-UHFFFAOYSA-N 453.347 3.302 0 40 JGAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)NC(=O)c3ccc[nH]3)[C@H]2c2cccs2)cc1 12817742 FUMXITAEEGETMI-VGSWGCGISA-N 465.531 3.369 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H]1CCSc2ccc(F)cc21 12924934 PAKMQFQOUVUZCH-LJQANCHMSA-N 450.557 3.122 0 40 JGAB CC(C)Cc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 13040384 BXFPFFABRXSPSL-OAQYLSRUSA-N 457.640 3.210 0 40 JGAB Cc1cc(C)cc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 13042472 UQVVGFLFHURVIO-UHFFFAOYSA-N 456.486 3.234 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2c(-n3cccc3)sc3c2CCSC3)CC1 13164094 MRHFAEVPDYIZOZ-UHFFFAOYSA-N 492.648 3.080 0 40 JGAB C[C@H]1CCCC[C@@H]1N[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](N[C@@H]4CCCC[C@@H]4C)C3=O)cc2)C1=O 13388262 GAYZXSULDPNZOI-KEPNZDNYSA-N 494.636 3.287 0 40 JGAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502759 QSKCRHSMZOXOCG-NRFANRHFSA-N 477.652 3.283 0 40 JGAB Cc1ccc([C@@H](NCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccs2)cc1 14255485 YYUQIDLONSUNBB-XMMPIXPASA-N 485.631 3.395 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccc(NC(=O)C(F)(F)F)cc3)s2)cc1 15162279 RQXGKXICXQIUQG-UHFFFAOYSA-N 499.496 3.078 0 40 JGAB O=C(c1ccccc1Cl)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 15821100 NCCCNSHATXFVIM-UHFFFAOYSA-N 465.966 3.429 0 40 JGAB Cc1noc(C)c1CSCC(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15940619 XYYTURBIQAGDNG-UHFFFAOYSA-N 485.610 3.084 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741572 OKODVHUOINCGNL-XMMPIXPASA-N 490.556 3.464 0 40 JGAB CCn1cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839026 SCYPOVOHIYMORY-UHFFFAOYSA-N 491.498 3.035 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 16890539 NWPRUFBMBJRURA-UHFFFAOYSA-N 466.563 3.189 0 40 JGAB CCN(c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1ccccc1 19937926 REECQDIMDJVATN-UHFFFAOYSA-N 453.520 3.018 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 20467034 BKOSCQUGXVRVGJ-XPLLTLKCSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1-c1ccc(Cl)cc1 20479178 BPSLVACSKBRXHX-UHFFFAOYSA-N 473.961 3.048 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccccn2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 20546630 SRYWIATWGZGFCF-UHFFFAOYSA-N 469.345 3.172 0 40 JGAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3C2=O)cc1 20837606 PLZWEMTUERXYCL-HOTGVXAUSA-N 477.517 3.392 0 40 JGAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2 21450718 XPIJSRSEGMZHED-HNNXBMFYSA-N 472.925 3.169 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CNC(=O)Cc2ccccc2)sc2c1CCCC2 21990031 BZLNXGNBMHWWAZ-HNNXBMFYSA-N 472.563 3.033 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 22991103 JCZYOFZTAPQCPR-KSSFIOAISA-N 467.385 3.488 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2c(=O)[nH]1 23629427 XELMDABDEOHMAP-INIZCTEOSA-N 455.536 3.406 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)o1 23983329 YNWCJSVKCBJTQD-OAQYLSRUSA-N 487.516 3.184 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl 24767951 VNJSWFHNDBSWLQ-UHFFFAOYSA-N 467.378 3.432 0 40 JGAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)C1CCN(c2nc3ccccc3o2)CC1 27607892 SJHKQJSOXJCRBP-UHFFFAOYSA-N 463.538 3.020 0 40 JGAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCc2ccc(Cl)cc2)s1 27912977 RYBLKZBQNRAMIB-UHFFFAOYSA-N 459.944 3.477 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 30682463 GTEHUONQPJNOKG-XMMPIXPASA-N 487.556 3.348 0 40 JGAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)ccc1Cl 31056586 NZNCMWUQQHZSJE-UHFFFAOYSA-N 466.943 3.175 0 40 JGAB Cc1ccc(-c2noc(COC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)cc1F 32895407 UEPBGCICSJMRGI-HOTGVXAUSA-N 489.525 3.339 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1C(=O)Nc1ccccc1 36446999 QCPVXOUUANXQIH-UHFFFAOYSA-N 496.564 3.023 0 40 JGAB C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 40010033 FJIRANMXGVDBDS-NSYGIPOTSA-N 470.953 3.499 0 40 JGAB CCCCCN(CC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)[C@@H](C)CCC 48341083 QSLNMPYHVSWYPD-IBGZPJMESA-N 457.619 3.201 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC(O)(c3ccc(Cl)cc3)CC1)C=C2 96230881 WZSKZYCDVUZZHL-UHFFFAOYSA-N 470.953 3.223 0 40 JGAB CCOCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21 100873603 HHPKKBHJKDOUFN-PYCFMQQDSA-N 474.391 3.435 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1c(O)occ(CN3CCN(c4ccccc4)CC3)c1=O)CC2 101372822 NZKRPRFAKASRPN-UHFFFAOYSA-N 491.588 3.243 0 40 JGAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1 223280250 CQIURKNINOSGQK-SANMLTNESA-N 460.574 3.376 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224678804 OTBPZPBYKAMYMR-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224839009 AIRVMOJWRLVDGQ-SFHVURJKSA-N 480.030 3.212 0 40 JGAB COc1cc(N(CCCC(=O)NCCOc2ccccc2C)S(C)(=O)=O)c(OC)cc1Cl 224916733 NNUMCMJDBCTNGQ-UHFFFAOYSA-N 485.002 3.407 0 40 JGAB CCOc1ccccc1N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 225012802 PQDRRVWSKAABKJ-UHFFFAOYSA-N 461.584 3.107 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccnc3Nc3ccc(OC)cc3)CCN2C)c1 257199770 AATLTZUWHKSQKU-HSZRJFAPSA-N 459.550 3.322 0 40 JGAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCc2ccccc2C1 257314349 UWOODIDENGCHDK-LWDBSWEGSA-N 484.568 3.140 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260777273 YZPMDNZKZZAZLV-LJQANCHMSA-N 494.057 3.399 0 40 JGAB O=C(Nc1ccc(OC2CSC2)cc1)[C@@]12C[C@H]1CN(c1ccc(Cl)cc1)S2(=O)=O 260843531 ZKURTNBFJRMZJZ-RNODOKPDSA-N 450.969 3.381 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261028070 WUHZSRZMYFBOSA-PMACEKPBSA-N 489.638 3.102 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408665815 QIQGXXVLBUMUOZ-MIXHGWOXSA-N 488.540 3.013 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 524730971 FDCNMFGDOGHXNV-AUPLCKGQSA-N 498.583 3.051 0 40 JGAB biogenic Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)CC1 585288096 WBQAXNRWZRIJAK-LSYYVWMOSA-N 468.638 3.128 0 40 JGAB O=C(C1CCC(F)(F)CC1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555872 GLJHKXVSTYXLDS-QHCPKHFHSA-N 450.526 3.331 0 40 JGAB COCC12CCCCN(C(=O)c3csc(N)n3)CCOc3ccccc3C(=O)N(CC1)CC2 643575242 MMKJWECNUUVHAV-UHFFFAOYSA-N 472.611 3.299 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 693434 NVIWDTVEWJGCRN-AFHVAHMMSA-N 461.518 3.419 0 40 JGAB COc1ccc(NC(=O)N(CCN(C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 1335663 YHSQTGOKIGZLKN-UHFFFAOYSA-N 454.527 3.150 0 40 JGAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1)[C@H]1CCS(=O)(=O)C1 2620466 YCKWCCUBCFSVPK-MJGOQNOKSA-N 485.631 3.134 0 40 JGAB CCOc1ccc(C(=O)N[C@H](C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C(C)C)cc1 3357461 GIXLNAFCRYLRHN-FQEVSTJZSA-N 451.445 3.012 0 40 JGAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3402908 VKNIRZCYLIVVDM-CABCVRRESA-N 455.536 3.494 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCC3)cc2c1 6196747 YRDZVCCSECHTPI-OAQYLSRUSA-N 452.559 3.037 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCN(C)C)cc1 6599875 ZGHSGRRSOGMFEF-UHFFFAOYSA-N 468.583 3.199 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1nonc1NC(C)=O 8614119 PPNXNGAVCXIZGT-UHFFFAOYSA-N 480.348 3.108 0 40 JGAB O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(Cl)cc1 8673138 QVTCJYIHJLYJOC-UHFFFAOYSA-N 478.014 3.007 0 40 JGAB Cc1ccccc1OCc1nnc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)n1-c1ccccc1 8708200 GBWQOBWBVVTLCY-UHFFFAOYSA-N 491.617 3.328 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C(C)(C)C)cc4)C3=O)ccc21 8708755 DVRRBZZANJFQCL-SANMLTNESA-N 497.617 3.346 0 40 JGAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1OC 8720832 CEMLMCKNYKTHHR-UHFFFAOYSA-N 457.552 3.457 0 40 JGAB CCCn1c(COC(=O)c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 8725205 GNDNTBQWBYSLFT-UHFFFAOYSA-N 461.540 3.071 0 40 JGAB CON(C)S(=O)(=O)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)[C@H]1CCCN21 8763304 CDDGLYPGZHVZEA-GOSISDBHSA-N 469.485 3.403 0 40 JGAB Cc1cc(OCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2c3c(c(=O)oc2c1)CCCC3 8877203 GVHPMBPTSHBPNN-MSOLQXFVSA-N 460.530 3.167 0 40 JGAB biogenic Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@@H]2c2cccs2)cc1 8942805 RUSTWKHGHKWTFR-XMSQKQJNSA-N 469.563 3.462 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 9096830 BUKSWJKFAGHSGZ-UHFFFAOYSA-N 477.539 3.129 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9135907 JQHCUHNGZLBDPP-UHFFFAOYSA-N 496.523 3.366 0 40 JGAB COc1ccc(S(=O)(=O)CCC(=O)Nc2nnc(-c3cc4cccc(OC)c4o3)o2)cc1 9167735 NZYOJPNIIBJYHV-UHFFFAOYSA-N 457.464 3.303 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(Cl)cc2)cc1OC 9252623 NCSDAUIXKFGCKD-UXHICEINSA-N 454.914 3.282 0 40 JGAB C[C@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9283996 IJJMIGQDHFOAQD-KRWDZBQOSA-N 490.541 3.371 0 40 JGAB CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 9289724 SGLLSLCIMQIWEI-SNVBAGLBSA-N 465.992 3.333 0 40 JGAB CCc1ccccc1-n1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1N1CCOCC1 9339155 RPPCRVHEUZYPBM-UHFFFAOYSA-N 454.581 3.257 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC(c3nc4ccccc4s3)CC1)C2=O 9376725 LDKSIUQIYATSFE-UHFFFAOYSA-N 455.584 3.008 0 40 JGAB C[C@@H](OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)NCc1ccc2c(c1)OCO2 9439401 MTYFVCOFMDFVTC-OAHLLOKOSA-N 451.479 3.021 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)NCC(=O)Nc4ccc(F)cc4)c(=O)c23)s1 9465898 BVQKXXHARHUCNJ-UHFFFAOYSA-N 456.524 3.389 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)ccc1C 9561788 CJKYILKMEGVXIF-UHFFFAOYSA-N 456.568 3.316 0 40 JGAB O=C(CSc1nnnn1Cc1ccccc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9602797 ZIGFFBYPLDNEFC-UHFFFAOYSA-N 460.445 3.052 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9665734 OVZAYHWLQCPZDQ-MGPUTAFESA-N 474.583 3.404 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9723697 NQRBTEAQMUANNI-KRWDZBQOSA-N 499.058 3.098 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2C[C@@H]2CCCO2)cc1 9724565 RRZWDXMSPCGFSO-SFHVURJKSA-N 479.562 3.210 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1 9761706 JUFQAMBTPJHDSN-UHFFFAOYSA-N 468.409 3.196 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 11357712 ILQXBUQOWBVJHU-UHFFFAOYSA-N 485.537 3.388 0 40 JGAB CCOC(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(OC)cc4)ccc3=O)sc2c1 11914449 GKZIFTUZJYLQDC-UHFFFAOYSA-N 450.476 3.280 0 40 JGAB O=C(O)[C@@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)cc(Br)c3OC(=O)[C@@H]21 11990720 ZLCHJXJCPAEMJD-MATHAZKKSA-N 493.154 3.187 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 12598815 WOMDEIAEPUZDPI-VQIMIIECSA-N 482.968 3.269 0 40 JGAB COc1ccc([C@H](CNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)N2CCOCC2)cc1 12682040 IAKYBCGLBIASRJ-FQEVSTJZSA-N 462.472 3.253 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(C(F)(F)F)cn1 12739328 ZVZXEOCURFWYLJ-UHFFFAOYSA-N 498.527 3.364 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)CC1 12741201 JPOWACGQINHXCT-UHFFFAOYSA-N 497.948 3.096 0 40 JGAB Cc1nn(C[C@H](O)COCc2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12947946 WLRVKDIWFSUQKX-NRFANRHFSA-N 475.998 3.482 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12976996 BKMHFGYTCNEAIE-KRWDZBQOSA-N 466.003 3.132 0 40 JGAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(-c2ccccc2)cc1 13117780 PHJISUFIBPDYAO-UHFFFAOYSA-N 479.558 3.255 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)N(c2ccccc2)C(=O)N=C1O 13591429 XYLFYXQAWOLEKJ-NIYFSFCBSA-N 471.517 3.418 0 40 JGAB COc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1OC 14113361 PYUXEOXGOLCTSG-HSZRJFAPSA-N 456.564 3.476 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSCCc3ccccc3)CC2)cc1OCC 14246963 LWSMQDVANQQGFO-UHFFFAOYSA-N 492.663 3.293 0 40 JGAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cs2)cc1OC 14672979 JVTOJIGWIGVJSH-UHFFFAOYSA-N 492.623 3.329 0 40 JGAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)N2CCCc3ccccc32)n1C 15859236 LINZETXOSFSSSG-UHFFFAOYSA-N 474.590 3.102 0 40 JGAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 15894258 AXVILVMEOGQDNB-ZZROBNSNSA-N 459.546 3.069 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 15936387 VEYABTLULVCXQE-UHFFFAOYSA-N 466.563 3.189 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)c2)C1 16471118 PWYUBCINGOAHKH-IAGOWNOFSA-N 461.559 3.015 0 40 JGAB COc1ccc(CCNC(=O)[C@H](NC(=O)N2CC(O)=Nc3ccccc32)C(C)C)cc1OC 17112319 APQVTEWQYBJPAP-JOCHJYFZSA-N 454.527 3.205 0 40 JGAB C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)c1c[nH]c2ccccc12 19629201 VLGXNLFHWKYKSZ-JKSUJKDBSA-N 465.531 3.143 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4n32)cc1 19817533 LQJXBBKDTPUNMV-NQIIRXRSSA-N 462.506 3.309 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 20050886 HAPMUGMRCKMTHL-UHFFFAOYSA-N 480.634 3.472 0 40 JGAB CC(C)NC(=O)N1CC[C@@H](CC(=O)OC(C)(C)C)[C@@H](CCN2CCN(c3ccccn3)CC2)C1 20462848 MPBUELIKXSRPOI-VXKWHMMOSA-N 473.662 3.382 0 40 JGAB biogenic,in-vitro O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Cl)c1Cl 20518601 PMTLYSJXNGQEHK-JXCQQFQQSA-N 451.331 3.298 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 22273325 ACDIZLPHCPAUOA-UHFFFAOYSA-N 455.330 3.031 0 40 JGAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(Cc3ccc(Cl)s3)CC2)C1=O 23257505 FISPOMRCNJOJGL-QHCPKHFHSA-N 459.015 3.433 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 23486601 OBLHLJBGSGKRLG-UHFFFAOYSA-N 497.661 3.199 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 23921943 KIAZDUWVTZDUFN-MRXNPFEDSA-N 470.620 3.256 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=S)NCCc2ccc(OC)cc2)CC1 24115863 VKSRSNSDDRJXHM-OAQYLSRUSA-N 462.015 3.298 0 40 JGAB COc1cc(-c2cc(OC)c(OC(C)=O)c3c2CCN(C)C3)c2c(c1OC(C)=O)CN(C)CC2 24717719 KOGWBBYWZHKKQK-UHFFFAOYSA-N 468.550 3.197 0 40 JGAB biogenic CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nc(C)cs1 25107582 DIAKWRLKJIMKDM-IDHHARJASA-N 496.630 3.161 0 40 JGAB O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(c2ccccc2)CC1 26112992 ZZUYOBJGDCCBLD-VWLOTQADSA-N 477.586 3.133 0 40 JGAB CC(C)(C(=O)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1)c1ccccc1 32769769 VFLFNVSVDCRFQM-UHFFFAOYSA-N 453.608 3.249 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc3c(c2)OCO3)cc1 33141760 FFPIIJWDPYETTI-UHFFFAOYSA-N 460.533 3.241 0 40 JGAB Cc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 35430675 HVUKFLKMGSFJCG-UHFFFAOYSA-N 455.356 3.107 0 40 JGAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)NC[C@@H]2CCCO2)CCN(Cc2ccccc2)C3)cc1 35456421 BADLJPQMZGHGDD-QHCPKHFHSA-N 472.589 3.072 0 40 JGAB CC[C@H](C(=O)N1CCN(c2nnc(SCC(=O)Nc3cc(C)on3)s2)CC1)c1ccccc1 35597088 UCFXNGRJVVLCIX-KRWDZBQOSA-N 486.623 3.408 0 40 JGAB O=C(NCCSCc1ccco1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 36395223 YZFMHSKDMLAQKU-UHFFFAOYSA-N 454.478 3.002 0 40 JGAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 44899954 DLZDYURDSQUXDA-UHFFFAOYSA-N 456.052 3.264 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@H](C)c3sc(C)nc3C)CC2=O)cc1 48308660 DXHXWRGKIVQRRC-NVXWUHKLSA-N 478.640 3.021 0 40 JGAB COc1ccccc1-c1nc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)n[nH]1 59403667 YXTASRWOUWLSOP-HZPDHXFCSA-N 469.567 3.399 0 40 JGAB COc1cc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc(OC)c1 64590678 SLLOFOIAOOGDCS-UHFFFAOYSA-N 497.558 3.495 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204911 KFUOLRPIQPGAJP-QFIPXVFZSA-N 472.948 3.391 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689730 JEGBJTKNDPVQPZ-RUZDIDTESA-N 494.592 3.087 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCC3)CC1 71327955 FACRJTSKGUJMFC-UHFFFAOYSA-N 460.578 3.336 0 40 JGAB Cc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)cc1 72328336 XLEDIUWOLZSFFY-UHFFFAOYSA-N 462.015 3.398 0 40 JGAB Cc1nc(-c2nc(C(=O)N3CCN(C)CC3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155198 RLCTWWXYDZRNMD-UHFFFAOYSA-N 450.493 3.220 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(Br)ccc21 101041718 ZGOMWRPSBCQZBJ-VZCXRCSSSA-N 497.392 3.173 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@H](c1ccccc1)c1cccs1 102531372 KACCOZMLHZQZFU-WIOPSUGQSA-N 477.586 3.080 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222589534 LEAQLLHFSSMMAD-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223010694 XORXACJPDHLIIR-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223829488 RVKLSSHWDOVSRV-INIZCTEOSA-N 499.555 3.204 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223862037 VTWOYENWSOKGFX-IBGZPJMESA-N 477.602 3.152 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1N1CCCC1=O 225004910 ZXDVLKJEXJNDBL-AWEZNQCLSA-N 451.495 3.193 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1OC 225170274 WVJHAHWWKJCNDH-AWEZNQCLSA-N 493.607 3.454 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1 225709449 WOURAHKAJJJTSO-UHFFFAOYSA-N 483.637 3.475 0 40 JGAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)C(=O)c2cccc(OC)c2)cc1 226399760 NFKCNEXNQBINOZ-JEYZWYLSSA-N 458.514 3.361 0 40 JGAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257307571 SZGVOCRHGCULIJ-HFZDXXHNSA-N 469.532 3.067 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O 260740790 MVDDCPHHCZPBFZ-OAQYLSRUSA-N 489.638 3.183 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1 408592970 LGFNZIHTWBVGRK-UHFFFAOYSA-N 478.567 3.139 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 408612240 UPERBZFWHLTOIS-UHFFFAOYSA-N 469.529 3.437 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408704354 MJJQOELBNVXVND-MRXNPFEDSA-N 476.551 3.208 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(C)cc2)n1C 409348491 PMFTVYXHCNDQFU-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2CCCN21 504698539 NQLABAYKZOEHRK-GSRZOBFVSA-N 480.362 3.497 0 40 JGAB biogenic Cc1nc2nc(N)nn2c(C)c1CC(=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 643448381 PBGDAVLLAJXEJP-HXUWFJFHSA-N 494.481 3.667 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCC[C@H]3CO)ccc2OCCCCCN1 643575124 GKUVSVQVVGPGEY-SANMLTNESA-N 493.648 3.284 0 40 JGAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCn3ccnc3)c2)C1 2037932451 ZNIAEIMWVJDMQO-XMMPIXPASA-N 457.958 3.258 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 982928 WMLPSCGBEAQQEH-UHFFFAOYSA-N 488.347 3.403 0 40 JGAB CC(C)NC(=S)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 3391279 BEEVAQKIOLPZBF-UHFFFAOYSA-N 475.261 3.345 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NCc1cccs1 3550930 ZHESSZCFUUXHDE-UHFFFAOYSA-N 464.499 3.026 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)c1 6144347 KCJUFIUJXOOSCA-GUDVDZBRSA-N 474.579 3.285 0 40 JGAB O=C(O)c1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 6181080 GUDCHKWIUVRACM-UHFFFAOYSA-N 454.430 3.174 0 40 JGAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C1=O)OCO2 8450527 UPFNXZHLVNVNCJ-LPYMAVHISA-N 495.557 3.199 0 40 JGAB CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 8762908 XMSJRZOZTGARJM-UHFFFAOYSA-N 478.380 3.240 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c1 8897579 CEGOMWHYFWIYGS-UHFFFAOYSA-N 476.986 3.153 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1 8994685 YJSIAXDPESEKNX-SANMLTNESA-N 492.551 3.472 0 40 JGAB C[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9023025 UZCRMGKGKGZKJW-ZDUSSCGKSA-N 492.460 3.063 0 40 JGAB CCCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9195128 SQWZMHGXOZTOFR-LJQANCHMSA-N 477.579 3.331 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 9203499 YTGPVHVCWOFJDK-UHFFFAOYSA-N 458.565 3.061 0 40 JGAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nncs1 9303255 OBSOQXDCJQUPFQ-UHFFFAOYSA-N 472.383 3.117 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)c1 9382079 JQTSMZGVDQCGSX-UHFFFAOYSA-N 496.980 3.236 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9413213 IRCXPXZKEGWNNE-UHFFFAOYSA-N 487.578 3.173 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(CN4CCCC4)cc3)CC2=O)cc1OC 9451323 UGSIEDMXMSGUAR-OAQYLSRUSA-N 451.567 3.329 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(C3CCCCC3)nc2n(C)c1=O 9517470 GBEZHAUPXDHSCB-UHFFFAOYSA-N 496.618 3.415 0 40 JGAB COc1cc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc(OC)c1O 9576271 UNSGBZPWUXKULU-XXBNENTESA-N 455.532 3.259 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 9580990 CVEXZMSDHJRDLM-SFHVURJKSA-N 450.004 3.222 0 40 JGAB O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9595783 VNLBMDLGUREJRF-UHFFFAOYSA-N 499.520 3.156 0 40 JGAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9613335 LWQDRYPQUWCAEU-UHFFFAOYSA-N 494.982 3.142 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2cccs2)cc1 9683779 HWTDUVJDOHRLOT-SFHVURJKSA-N 456.593 3.143 0 40 JGAB O=C(CSc1nnc(NCc2ccco2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9724638 YZLOLWNESDALAW-UHFFFAOYSA-N 479.609 3.259 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc(C(C)(C)C)nc21 9816706 BRTIFLZHCKHXMG-CYBMUJFWSA-N 480.594 3.288 0 40 JGAB O=C(COc1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10238681 KTOREOLBPXUOTK-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10434044 LSGJLXCCAHFXKX-UHFFFAOYSA-N 478.567 3.193 0 40 JGAB Cc1cccc(-n2nnnc2SCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c1 11618208 LQENKJQMUSPPNN-UHFFFAOYSA-N 465.579 3.462 0 40 JGAB CCOC(=O)[C@@H]1[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 11691767 PVCKRXDGCPPNLP-ZWOKBUDYSA-N 454.470 3.215 0 40 JGAB O=C1C[C@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1Cc1ccc(Cl)cc1 12535974 QXYQUVPNYDZTJK-KRWDZBQOSA-N 476.967 3.337 0 40 JGAB O=C(NCCc1cn2ccccc2n1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12602044 JNBSHVGAKZZUGR-UHFFFAOYSA-N 453.351 3.054 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(Cl)cc2Cl)c1 12608019 QVGDUCCIHIDBLN-UHFFFAOYSA-N 458.367 3.333 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 12689960 UHPBZQLACUEDGG-INIZCTEOSA-N 476.551 3.021 0 40 JGAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)c1 12701309 QECGVDGFJCQZCG-KRWDZBQOSA-N 450.518 3.268 0 40 JGAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12751821 AAARLBAMMQXUSZ-FQEVSTJZSA-N 486.396 3.459 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)nc2c(cnn2C(C)C)c1C 12800215 LAXWCFGMBZJACM-UHFFFAOYSA-N 476.581 3.473 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@H](C)N4CCN(S(=O)(=O)c5ccccc5F)CC4)[nH]c(=O)c23)C1 12857687 KPAKNNGAQGSONR-GJZGRUSLSA-N 490.626 3.316 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc(C(=O)N(C)C)c1C 12879064 JULYJCQJSPQXDV-UHFFFAOYSA-N 488.349 3.432 0 40 JGAB CN(C)S(=O)(=O)c1ccc(=S)n(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 12882137 RIAYZUGNJJSAIA-UHFFFAOYSA-N 495.980 3.315 0 40 JGAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12920239 QXDJBDPKIBSXCP-QGZVFWFLSA-N 454.596 3.165 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(Cc2ccc(Cl)cc2)CC1 13068892 KFSCELJCIFWHOF-UHFFFAOYSA-N 462.015 3.473 0 40 JGAB C[C@@H]1Oc2c(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cccc2[C@@H]1C 13126119 KNHKSMNGXIDEIR-KGLIPLIRSA-N 450.944 3.498 0 40 JGAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 13676129 RRCLGVPTPDVWGX-IBGZPJMESA-N 451.633 3.254 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(N2CCOCC2)cc1 14083950 HKYDOWRTRRRNLK-UHFFFAOYSA-N 472.611 3.139 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)[C@H]1CCS(=O)(=O)C1 14240634 CGVLMNYSSUDMON-AEFFLSMTSA-N 487.603 3.182 0 40 JGAB COc1ccc(-c2nc(Cn3c(=O)n(C[C@@H]4CCCO4)c(=O)c4ccccc43)c(C)o2)cc1OC 15829304 QJSUODXOTAIJAG-SFHVURJKSA-N 477.517 3.371 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cc(C)n2)cc1 15883883 OFJTWGQZSAUUSY-UHFFFAOYSA-N 482.562 3.371 0 40 JGAB Nc1nc(SCC(=O)Nc2ccc(F)cc2Cl)ncc1S(=O)(=O)c1cccs1 16842474 AJLLOPNONRFRJF-UHFFFAOYSA-N 458.949 3.476 0 40 JGAB Cc1cccc(Nc2nnc(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)s2)c1C 17533492 NSHUUTAGYRHTAH-HNNXBMFYSA-N 452.627 3.169 0 40 JGAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 18093308 BFVCNLHKNNGHFR-HNNXBMFYSA-N 499.814 3.187 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 18111593 ZODTZILNVXSXBN-OAHLLOKOSA-N 456.033 3.436 0 40 JGAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F 20745141 VIGUUJUOLFZSDR-RDJZCZTQSA-N 485.379 3.263 0 40 JGAB NS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1 21400532 UUWMIMBVVHJMGN-OAQYLSRUSA-N 476.913 3.189 0 40 JGAB CC(C)c1ccc(Nc2nn(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(=S)s2)cc1 22847098 XRKRKEGKGRGFFP-GOSISDBHSA-N 467.686 3.303 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)c1 22963050 LEIWBGUNWORAKJ-JOCHJYFZSA-N 488.610 3.153 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 23873259 PRRTVWHQFZGONK-RPLLCQBOSA-N 477.561 3.445 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccc(Br)cc1 30866490 VUQJAACXTSCEKC-UHFFFAOYSA-N 457.346 3.162 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)C[C@@H](NC(C)=O)c2cccs2)CC1 32882175 FFPATNYTZKIHGZ-WIYYLYMNSA-N 463.987 3.027 0 40 JGAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)NCc1ccc(C(=O)N2CCOCC2)cc1 32901201 LYWGJGLDKUBCIJ-UHFFFAOYSA-N 455.461 3.341 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC 32957314 GVYUOGCZKHTMIS-DOTOQJQBSA-N 474.941 3.319 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCC(=O)Nc4ccc(F)cc4)c3)C2=O)o1 33706079 VZNFANCAKDSTBD-NDENLUEZSA-N 493.447 3.316 0 40 JGAB Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc(Br)ccc1O 38187578 ZJVQPWIGCNBMIF-UHFFFAOYSA-N 463.313 3.379 0 40 JGAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 38755986 VKBIPGMVCDKOBQ-UHFFFAOYSA-N 459.487 3.030 0 40 JGAB O=C(CCN1C(=O)COc2ccccc21)N[C@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1 40153038 OTBMOGAPROQHNV-OAQYLSRUSA-N 456.502 3.484 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 54200997 OIMJMLTZJSXLKP-LJQANCHMSA-N 451.386 3.351 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)cc2c1 57643313 LCLRWFDMTJURKJ-QHCPKHFHSA-N 492.555 3.282 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418401 LQNCTJAWJSVVLY-AFHVAHMMSA-N 498.988 3.469 0 40 JGAB CC(=O)N(C)c1nc(CS(=O)(=O)Cc2nc(-c3cc(Br)cs3)no2)cs1 62626192 HBMRTWMXHSUFNX-UHFFFAOYSA-N 477.387 3.115 0 40 JGAB COc1ccc(NC(=O)C[C@H]2SC3=NCN(c4ccc(NC(C)=O)cc4)CN3C2=O)cc1Cl 72333612 VOSCGQLBSYSUIZ-LJQANCHMSA-N 487.969 3.371 0 40 JGAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2)n(C)c1=O 96306472 YXHBGGYZYPGXGU-UHFFFAOYSA-N 452.927 3.163 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1 100876114 KJOGDUZPUKMTFT-VHXPQNKSSA-N 489.619 3.346 0 40 JGAB COc1ccc([C@@H]2C=C(c3ccc(OC)c(OC)c3)Nc3nc(CCCO)nn32)c(OC)c1 100892617 XNIOUASRVPTDGB-IBGZPJMESA-N 452.511 3.293 0 40 JGAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cc21 103434087 ZKOMNYPCFHRCQJ-MRXNPFEDSA-N 495.580 3.447 0 40 JGAB Cc1oc(=O)oc1N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)[C@@H](C)C1 118625875 HERMWCYGOVMYGJ-GXSJLCMTSA-N 461.471 3.033 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1SC 222702770 BFNPUPYUXUPXMG-UHFFFAOYSA-N 450.582 3.009 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 222959665 KWAGXQUDFCXHNJ-GOSISDBHSA-N 466.319 3.223 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223169356 QXSTYJOIIMWBSX-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223477744 OWYHCNDHRROGCB-QHCPKHFHSA-N 481.618 3.202 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223531887 UUNCVGODJNGRIQ-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223655251 OIKLMMXEDDFOMD-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223795807 NZFODXHLOBBFPZ-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224220553 SLUAEQKJYLVRAE-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccccc1)CN2S(=O)(=O)c1ccccc1 224494871 FEYRADZRFCZWIG-QHCPKHFHSA-N 452.532 3.147 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224567572 WBESPLURFRVYIM-QHCPKHFHSA-N 489.638 3.022 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccc(C)cc2I)cc(C(=O)OC)c1 225022112 MEAZOJGJFSKHJU-UHFFFAOYSA-N 453.232 3.425 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225172786 CPJCSMVKOKOUOS-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB CS(=O)(=O)N[C@@H](CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)c1ccc(Cl)cc1 225948491 LKDOZWJZOOLQLX-KRWDZBQOSA-N 480.015 3.014 0 40 JGAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cc3nnc(N)s3)C2)n1 257255931 KJLKSLJUJFUQFU-CQSZACIVSA-N 457.991 3.245 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260777166 YRZSLYVHZLBHFH-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260779585 ZNWJHFJPSWQPSW-HXUWFJFHSA-N 473.639 3.265 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1OC 260886171 GFUFOPWNBQEDCR-LJQANCHMSA-N 489.638 3.161 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260898660 DOKJCSVCDHOBOY-REWPJTCUSA-N 473.639 3.483 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)c2)CC1=O 408651300 CCJKVROFCWBYLJ-QMMLZNLJSA-N 474.513 3.499 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408655687 LTIREQDAZARIDB-ZDUSSCGKSA-N 465.289 3.315 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c1 408659347 JHWJFIJOENWQOK-DQOBCGMHSA-N 460.486 3.192 0 40 JGAB COc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C1=O)OCO2 409388764 WFDQHTHPGGFFPZ-UKWGHVSLSA-N 452.488 3.045 0 40 JGAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)Cn3cncn3)Cc3ccccc31)N2Cc1ccccc1 643567849 ZSLKWFTVAPTAIW-LOSJGSFVSA-N 472.593 3.097 0 40 JGAB C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 1670279105 PJXUJXRISZPHLE-HNAYVOBHSA-N 454.531 3.177 0 40 JGAB COc1ccc(CN[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](O)[C@H]2c2cnc(C3CC3)[nH]2)cc1 2332241907 FYMQVJMONJYUEE-WREZULKGSA-N 460.578 3.235 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 680812 LMIGQKNVIULNHV-QFXGEWDLSA-N 495.601 3.246 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2c1 918331 JQHZPWGRYDQSRY-UHFFFAOYSA-N 490.887 3.392 0 40 JGAB O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)Nc1cccc(I)c1 1380805 UWYFSVFPJCSJHG-UHFFFAOYSA-N 479.297 3.451 0 40 JGAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2129312 KNPWQDOOEQHNJO-QKFKETGDSA-N 490.512 3.438 0 40 JGAB biogenic Cc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)ccc1Br 3562218 DLZPOWKGBCIVHE-UHFFFAOYSA-N 453.358 3.339 0 40 JGAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 6193634 CWKXWEQKLXFKAU-DVECYGJZSA-N 456.550 3.463 0 40 JGAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 8603590 NTCLPRAOHRWSGB-UHFFFAOYSA-N 492.509 3.210 0 40 JGAB Cc1nc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8769381 KCFLAZAEGARQSK-ZDUSSCGKSA-N 451.552 3.299 0 40 JGAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccnc4)CC(=O)N32)c1 8918563 SOJWHJVYEYLILC-HOFKKMOUSA-N 482.540 3.465 0 40 JGAB biogenic CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OC 8990029 DIKYNINFRWNFHY-MHWRWJLKSA-N 478.311 3.469 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 8994852 CNULIJOKGSUUJR-JOCHJYFZSA-N 458.534 3.070 0 40 JGAB Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9095945 HIAXFJNKISCQAV-UHFFFAOYSA-N 473.942 3.499 0 40 JGAB O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9111789 BTPQZQNVZJAMNC-UHFFFAOYSA-N 476.371 3.140 0 40 JGAB COc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)c1 9158221 IPHZTGQHAAWNRX-DZGCQCFKSA-N 462.593 3.051 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 9207131 WSDRSIORQCHBHJ-UHFFFAOYSA-N 470.639 3.184 0 40 JGAB Cc1nc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n(C2CCCCC2)c1C 9349362 SOFJASQLSWOOGI-UHFFFAOYSA-N 481.622 3.471 0 40 JGAB CCOc1cc(Br)c(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC 9385006 DWGNKKSLLYNPKF-UHFFFAOYSA-N 469.332 3.154 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 9460298 LDCAEYGMBBBHOH-UHFFFAOYSA-N 482.587 3.125 0 40 JGAB COc1ccc(Cn2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1OC 9463869 DVEUUCVGSJHVQP-INIZCTEOSA-N 461.522 3.141 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9546716 HBUHRUHYHQUICM-SFHVURJKSA-N 468.934 3.110 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(S[C@H](C)C(=O)Nc2nccs2)n1C 9614963 CVHSDEBGUCTRGL-MLGOLLRUSA-N 488.595 3.247 0 40 JGAB Cn1cccc1[C@H]1CCCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9663138 YGACDQBYSNWHQO-OAQYLSRUSA-N 451.614 3.116 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 9665378 BDUDHGMLIGKHHD-KRWDZBQOSA-N 457.335 3.328 0 40 JGAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NCCc3ccccc3)nnc12 9831606 RVXIFFCZXHMQNQ-UHFFFAOYSA-N 461.566 3.151 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2cc(C)cc(C)c2)[C@@H]2C=CS(=O)(=O)C2)cc1 9834111 PGIISPUGQRBVJX-HXUWFJFHSA-N 476.620 3.291 0 40 JGAB COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9868249 DQFATICFTSZZKM-HSZRJFAPSA-N 480.586 3.430 0 40 JGAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9912301 KKLOSNNGQHHJBA-UHFFFAOYSA-N 468.514 3.252 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9960292 KDJRUSCLIXAAMR-UHFFFAOYSA-N 466.523 3.235 0 40 JGAB Cc1cc(C)cc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973756 UKRMHZNXNHJBLX-UHFFFAOYSA-N 470.526 3.488 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)c1 10443737 NLFALWOSRCAZNL-UHFFFAOYSA-N 464.927 3.250 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1cccs1 10680176 WQBABLNRQVJCAN-UHFFFAOYSA-N 455.410 3.187 0 40 JGAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 12499902 NWESBEVABOLDGT-SEJPIABJSA-N 471.579 3.158 0 40 JGAB CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1)c1nc2ccccc2[nH]1 12535648 KGKQJFKJGPEDJE-LJQANCHMSA-N 491.639 3.179 0 40 JGAB Cc1nnsc1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12553851 WPKVGRLQHSTWRM-UHFFFAOYSA-N 493.998 3.390 0 40 JGAB COc1ccccc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nccn1C 12601525 GVHSIUVMPPQZMV-JOCHJYFZSA-N 468.579 3.123 0 40 JGAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@@H]1c1cccc(OC)c1OC 12948429 XNEPFWWBYXAAKO-JOCHJYFZSA-N 479.537 3.156 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1 13096318 AHWORFZLVUJGLI-UHFFFAOYSA-N 465.940 3.041 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N(C)C)cc1 13146145 JLUAHVNIOBELFR-WZONZLPQSA-N 459.612 3.149 0 40 JGAB O=C(c1cccs1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 13150682 VDWFQACKLITVJG-AWEZNQCLSA-N 454.943 3.298 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)C[C@@H](C)O1 13164466 OHSQHKPEMRJPEQ-OYRHEFFESA-N 477.671 3.403 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 13165065 SHRDLIOSBASANK-UHFFFAOYSA-N 450.495 3.141 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13509052 HMTPDPNMUJWXNE-RUZDIDTESA-N 491.523 3.116 0 40 JGAB CCSc1nnc(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)s1 13572418 WAVZRNRYOHNMED-UPJWGTAASA-N 481.694 3.276 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccccc1Br 13674332 RNBJALGTSKNKEL-UHFFFAOYSA-N 475.405 3.404 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc2c(c1)OCO2 13956276 DWXZFYOIFGKGDK-UHFFFAOYSA-N 467.551 3.261 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C 14242947 MILUCOWPWXYJIP-UHFFFAOYSA-N 496.593 3.355 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cc1 15910800 OZZUNJSGSPMURN-HDICACEKSA-N 474.579 3.182 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 16523939 ACZJGEGJRYEMPX-OAHLLOKOSA-N 483.512 3.242 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 17041408 CLRHMNKYCUDIII-UHFFFAOYSA-N 452.580 3.348 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 18964918 RUBPPUONDKCQMD-CQSZACIVSA-N 472.592 3.101 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20016292 WCUUNENBUMVDSM-CYBMUJFWSA-N 462.549 3.392 0 40 JGAB COCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1 20331228 IIASDFYCMMKOMM-UHFFFAOYSA-N 452.536 3.364 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 22025345 BEIMHYGAYMMVHW-UHFFFAOYSA-N 465.575 3.250 0 40 JGAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1 22576015 MOJNHGUDEFORDH-YMFQVDJJSA-N 465.600 3.304 0 40 JGAB Cn1cc(C(=O)N2CCN(CCOc3ccccc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 23466485 AYNHFFDAKJSUKF-UHFFFAOYSA-N 462.550 3.085 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)N1CC[C@@H](C)Sc2ccccc21 23900892 SSNXSXDYQIBAAJ-OAHLLOKOSA-N 461.609 3.465 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NC3CCN(C(=O)c4ccoc4)CC3)CCCC2)c1 24467538 NNOJYZRFQFIRJM-UHFFFAOYSA-N 458.580 3.404 0 40 JGAB CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)[C@H](c2ccccc2)C1 24861041 PYQNRIAXKMAPLZ-QHCPKHFHSA-N 469.632 3.398 0 40 JGAB C[C@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 29069990 UYTMQJJUANGASN-HNNXBMFYSA-N 455.540 3.410 0 40 JGAB CC(C)c1c(C(=O)NC[C@@H](C(C)C)N2CCOCC2)cnn1-c1ccc(C(F)(F)F)cn1 31835092 JREYRWDHMYVWTJ-SFHVURJKSA-N 453.509 3.496 0 40 JGAB O=C(Nc1cccnc1-n1cccn1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 31951020 MFXSODUZZLZKRQ-UHFFFAOYSA-N 496.412 3.131 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 32882123 HYULZYZPUHNJSD-JOCHJYFZSA-N 468.941 3.206 0 40 JGAB Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 35840410 VLBXGJZRXFCWFI-GBPOLFSSSA-N 455.436 3.445 0 40 JGAB CCCCCCNC(=O)CC[C@H]1N=C(O)N(CC2(c3ccc(OC)cc3)CCOCC2)C1=O 36594771 KLLAGMUQPWFKEW-OAQYLSRUSA-N 459.587 3.345 0 40 JGAB biogenic CCN(CC)C(=O)c1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)n(C)n1 36612391 AOQYDJSMELXQFL-UHFFFAOYSA-N 452.386 3.167 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)CCNC(=O)c2ccc(F)cc2F)c1C 40049327 MEPMEQNZDZJCHK-LJQANCHMSA-N 473.520 3.348 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)C2)C1 40149860 UVYJNFNPDUGYKH-NHCUHLMSSA-N 491.654 3.092 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3cc(Br)c4c(c3)OCO4)CC2)cc1 40158345 ZIRSGWHDTCTNRA-UHFFFAOYSA-N 467.385 3.383 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1 41076597 OSOWUTYGXRLUJL-UHFFFAOYSA-N 452.467 3.462 0 40 JGAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 44905072 FYWPITXNUGZVEB-UHFFFAOYSA-N 495.395 3.416 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1 52569878 KTPVONJTWDOCNR-DEOSSOPVSA-N 454.571 3.371 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCCCc3ccccc3)c2=O)c1 57426859 FAFLGCFHIVUOCF-UHFFFAOYSA-N 463.559 3.031 0 40 JGAB C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 58159211 FNVYQRMBMBSBLZ-YOEHRIQHSA-N 475.558 3.389 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@H](C)C1 61714940 GVDZQYROZXZXTO-MRXNPFEDSA-N 466.538 3.121 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(Br)cc1 64817638 OFHBBCFVPOPYLH-UHFFFAOYSA-N 496.365 3.138 0 40 JGAB Cc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 72272901 ODYINGCJWHIFIG-UHFFFAOYSA-N 461.522 3.043 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216273517 YNHGZBSCXYUCKX-NRFANRHFSA-N 471.623 3.438 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(NCCC(C)C)c(C(=O)O)c2)cc1OC 217624900 CBXSLOYFXDBVON-UHFFFAOYSA-N 450.557 3.381 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223529972 OSVPFCNQKBPQIP-LJQANCHMSA-N 494.057 3.482 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225160839 JHOCGXKMOYONNF-UIFIKXQLSA-N 474.001 3.315 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 225258998 UYILYZOJXQZTLB-IAGOWNOFSA-N 499.416 3.491 0 40 JGAB COC(=O)C1CCN(CN2C(=O)[C@]3(S[C@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 226756834 GJHXIKGLHYTJQO-PUAOIOHZSA-N 483.565 3.336 0 40 JGAB O=C1CS[C@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 226756991 HTQOIQSZVXXUOG-OAQYLSRUSA-N 463.481 3.275 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCN2CCCC2=O)CC[C@@H]1Oc1ccccc1 257228967 FWAPWOPRAQGBCT-ZCYQVOJMSA-N 477.605 3.344 0 40 JGAB COc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1OC 409120655 ROYVWFIINVOPEQ-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409148700 ZWNNSARAQVMXBF-UHFFFAOYSA-N 468.531 3.012 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2CC)cc1 409156916 SZROGAYOJGHVIT-MRXNPFEDSA-N 468.583 3.070 0 40 JGAB C[C@]1(c2cccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)c2)NC(=O)NC1=O 507340479 MFVBDTFBUXWYOH-XDBZFTIUSA-N 480.524 3.304 0 40 JGAB Cc1coc2cc3oc(=O)c(CC(=O)NCCN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c3cc12 524731334 TZBOXSKYCULNJA-MOPGFXCFSA-N 487.556 3.096 0 40 JGAB biogenic Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)n21 643089952 IDGCCGSVVKCPSW-SANMLTNESA-N 466.501 3.010 0 40 JGAB O=C(C[C@H]1Cc2c(O)nc(=O)n(Cc3ccco3)c2NC1=O)Nc1ccc(Cl)c(Cl)c1 1548338335 LTKGPIIRGCNQHA-SNVBAGLBSA-N 463.277 3.037 0 40 JGAB COc1ccc(OC)c(-n2c(=S)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccccc43)c2=O)c1 2149095 MFTINYYBTUCIMQ-HXUWFJFHSA-N 450.520 3.334 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(CC)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2783670 JQJCCWVEAWTWNM-JAORQVBISA-N 485.009 3.285 0 40 JGAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2C1 3240992 RLOHGTZCXBTSMY-QGZVFWFLSA-N 461.518 3.094 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8425905 QDZZGUOPIBPZIO-XSZPGNIMSA-N 498.560 3.487 0 40 JGAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 8789243 QUHKWINMBGJWEO-SZNDQCEHSA-N 464.474 3.176 0 40 JGAB biogenic COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8858223 FEMCNROCQNJMCL-UVTTXLRMSA-N 476.554 3.091 0 40 JGAB CC(C)Cn1nc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c2ccccc2c1=O 8966063 RJKOOEKZUSAGFL-HSZRJFAPSA-N 474.561 3.473 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN(C)C)cc1 9042111 DKRZVCFNHJQLFO-OAQYLSRUSA-N 450.491 3.085 0 40 JGAB NC(=O)CCS(=O)(=O)CCSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 9219659 UGLIYGZZEMPAGK-UHFFFAOYSA-N 471.526 3.486 0 40 JGAB O=C(N[C@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9222740 GKIGDPBRJQCJQX-IBGZPJMESA-N 474.604 3.212 0 40 JGAB CN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(-c2ccc(Br)cc2)c1=O 9331739 WYHLFLGEKBLBRL-IBGZPJMESA-N 467.323 3.053 0 40 JGAB biogenic CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 9373623 KIRZJAPDTUAGAZ-UHFFFAOYSA-N 454.570 3.069 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4nnc(CC(C)C)s4)CC3)CC2=O)cc1 9426619 NIQJWOQYLGTOFZ-SFHVURJKSA-N 469.611 3.275 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C(C)=O)c1 9511199 DDQUAVOJPIVXSB-IBGZPJMESA-N 499.010 3.125 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc(Cl)cc1 9578317 SRMAASYCSUZJPD-UHFFFAOYSA-N 466.954 3.481 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cnc(-c4ccccc4)nc3)CC2)c1 9593200 YLTLWACXQVICII-UHFFFAOYSA-N 464.547 3.386 0 40 JGAB CCn1c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc21 9647725 GWYZYZDVQLJDAQ-UHFFFAOYSA-N 456.568 3.026 0 40 JGAB O=C(COC(=O)c1cccc(Br)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9665855 RHGWPTORAWWPJL-UHFFFAOYSA-N 481.368 3.419 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2Cl)ccc1F 9748701 TYXQBKXYJCAKCS-SFHVURJKSA-N 496.004 3.153 0 40 JGAB COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CSc2ncccn2)cc1=O 9815085 GIILBTMIKDNSPK-UHFFFAOYSA-N 466.441 3.477 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nnc2ccccn12 9882427 SDQJVXSCUJKJBV-UHFFFAOYSA-N 459.597 3.413 0 40 JGAB COc1ccc(C)cc1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9918597 AQFDYMHFMKJNOX-UHFFFAOYSA-N 488.606 3.224 0 40 JGAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 9949151 JKZBTGRJCBUJRQ-UHFFFAOYSA-N 453.421 3.032 0 40 JGAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(I)cc3)ccc2N1S(C)(=O)=O 10324141 YZDDHMANYHACJB-LLVKDONJSA-N 456.305 3.254 0 40 JGAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2c(C)nn(C)c2C)nc1C 10952827 POUFMRBJEYXBLJ-UHFFFAOYSA-N 470.551 3.369 0 40 JGAB COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 11458191 MTVRNNNVRRMRPL-CQSZACIVSA-N 495.985 3.289 0 40 JGAB Cc1ccc(C)c(C(=O)[C@@H](C)OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1 12179150 SLARCKHVILBTMN-QGZVFWFLSA-N 454.548 3.279 0 40 JGAB COc1cc(C(=S)N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc(OC)c1OC 12420686 KEFBOYNDBVYTPJ-UHFFFAOYSA-N 459.637 3.447 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 12591401 XFUGZNCORDDCRA-KDURUIRLSA-N 470.591 3.380 0 40 JGAB COc1ccc(NC(=O)NC(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1 12609420 NMPQSZNUSFPGEQ-UHFFFAOYSA-N 478.596 3.095 0 40 JGAB CCOc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCC1 12763038 OUVUVDSZYGRRLH-UXBLZVDNSA-N 458.536 3.293 0 40 JGAB O=C(NCCOc1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12774300 GFXDFBMPKXZZBV-LJQANCHMSA-N 467.385 3.188 0 40 JGAB O=C(c1csc(COc2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12789362 DTKSTDZZMSRPPQ-UHFFFAOYSA-N 479.530 3.147 0 40 JGAB O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12821841 LIRPQYOSYCOKBJ-UHFFFAOYSA-N 464.974 3.075 0 40 JGAB COc1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1 12849514 SLLQINDMCRGLMY-UHFFFAOYSA-N 465.616 3.093 0 40 JGAB COC(=O)CCCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 12874222 CKVLGNRZKSRXBL-UHFFFAOYSA-N 466.987 3.381 0 40 JGAB COc1cccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 13501574 SVCCBAUYEOSAMR-UHFFFAOYSA-N 466.563 3.263 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1OC 13506686 OOMMQRGTBNBUMG-DEOSSOPVSA-N 495.532 3.453 0 40 JGAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 14253418 RQJQAYLEEHLWND-DEOSSOPVSA-N 480.908 3.269 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1 14257316 PILUTESSOCFXSV-YJADQXIJSA-N 457.555 3.290 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(C)ccc1O 15019837 OQILUZYPOVRHRU-UHFFFAOYSA-N 475.596 3.009 0 40 JGAB O=S(=O)(Cc1noc([C@@H]2C[C@@H](O)CN2Cc2cc3ccccc3o2)n1)c1ccc(F)cc1 15673999 AXVRHQRLSKTGOE-APWZRJJASA-N 457.483 3.237 0 40 JGAB biogenic,in-vitro CC[C@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15743892 XUAQYDRTLORCMX-IBGZPJMESA-N 456.486 3.396 0 40 JGAB COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 15912367 DIPSBSDPPIVTFR-XNTDXEJSSA-N 486.590 3.133 0 40 JGAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCN3CCOCC3)n2)cc1 19894387 XBCNGWJQKVTEJD-UHFFFAOYSA-N 470.517 3.102 0 40 JGAB COc1ccc(C(=O)OCC[C@H]2CCCCN2C2=NS(=O)(=O)c3ccccc32)c(OC)c1 21118051 WMGXXBSDHHEFIQ-MRXNPFEDSA-N 458.536 3.254 0 40 JGAB O=C(CSc1nccnc1N1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2 21657136 WDTUVBBPAGLWDJ-UHFFFAOYSA-N 463.563 3.305 0 40 JGAB Cc1c(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 22732430 DLSDQGXRZNSUIX-SFHVURJKSA-N 474.608 3.118 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1cccc(OC)c1 22758106 WKURECGPHBYMFE-WNRWPCNTSA-N 497.576 3.339 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22997779 OXKHZSNGQXDOIH-IBGZPJMESA-N 475.517 3.470 0 40 JGAB Cc1ccc2nc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1 22998409 JOEGHMDRZBLXEB-UHFFFAOYSA-N 473.620 3.134 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12 23125485 MSXHKNUUZJNFBD-UHFFFAOYSA-N 485.947 3.448 0 40 JGAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(Cc2ccc(Br)s2)CC1 23257678 NNOCLFOXWOGQCH-QFIPXVFZSA-N 489.439 3.369 0 40 JGAB NC(=O)[C@H]1CN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2O1 23866483 FKKMTLSXYFZVJX-QGZVFWFLSA-N 468.863 3.250 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2coc(-c3cccs3)n2)CC1 23955963 KCXLBYDJBWGASM-UHFFFAOYSA-N 461.565 3.071 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(Cc2csc(COc3ccc(Cl)cc3)n2)CC1 25933758 ITMLIFYMRQVREB-UHFFFAOYSA-N 459.037 3.080 0 40 JGAB Cc1cccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)c1 30526650 HBPIJQRKPPAJLH-UHFFFAOYSA-N 473.986 3.328 0 40 JGAB CCCN(CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1C)S(=O)(=O)c1ccccc1F 32957898 WXHWXVWKTRYURH-UHFFFAOYSA-N 499.630 3.204 0 40 JGAB Cc1ccc(C)c(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c1 32996189 COUJCPNYRQIBRJ-UHFFFAOYSA-N 450.524 3.382 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 33939885 QETOSKFACAUVHS-WZAXVQITSA-N 471.573 3.408 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)NCc1ccc(F)cc1Cl 51357912 SZBOXKGHPHYDDJ-UHFFFAOYSA-N 469.875 3.460 0 40 JGAB Cc1cc(Br)ccc1NC(=O)Cn1nc2nc(Nc3ccccc3)ccn2c1=O 57507502 ZZEZVSUPMBNNRH-UHFFFAOYSA-N 453.300 3.344 0 40 JGAB C[C@H]1CN(C(=O)N[C@@H]2CC(C)(C)C[C@](C)(CNC(=O)N3C[C@@H](C)O[C@H](C)C3)C2)C[C@@H](C)O1 59497635 VFSXOPVVBCODHZ-MNPRQCLKSA-N 452.640 3.209 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCc3ccco3)n(Cc3ccc(C)cc3)c(=O)c21 64817116 XCTMMZZPYGSLCP-UHFFFAOYSA-N 451.552 3.280 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1c(O)c(=O)cc(CN3CCc4ccccc4C3)n1C)CC2 96115818 UOGIHOWCXMCKSE-UHFFFAOYSA-N 475.589 3.225 0 40 JGAB biogenic Cc1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)[C@H]13 100431404 RMGBVVGIUKATAS-XXDCYXHNSA-N 479.602 3.261 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223111627 XYFAAVIOLYRBJA-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1OCC 223112869 MJJLHRMKFRUIKN-GFCCVEGCSA-N 456.590 3.360 0 40 JGAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223196766 WFKVIUOMJFSTOR-RPWUZVMVSA-N 491.617 3.265 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 223352493 HVGUDJNRYXEXGW-QHCPKHFHSA-N 475.611 3.352 0 40 JGAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)s1 223660494 HZJDRJUXDDZDKI-QGZVFWFLSA-N 492.604 3.254 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224366337 LLPUFLFOZBSUGK-QFIPXVFZSA-N 477.602 3.152 0 40 JGAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224747448 CEEBJCKJZVSMLT-QHCPKHFHSA-N 494.057 3.342 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225074716 HBFOSCCCHRYJCX-ZWKOTPCHSA-N 495.592 3.371 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225482734 DNSBYOIITAPXFU-NFBKMPQASA-N 473.639 3.338 0 40 JGAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 231643315 JCCVQMCIMQAQJV-PIXQIBFHSA-N 498.601 3.214 0 40 JGAB COc1cccc([C@H]2CN(Cc3ccccc3)C(=O)C23CCN(CC(=O)Nc2ccn(C)n2)CC3)c1 257335354 YJUPBRFNRAMNMI-XMMPIXPASA-N 487.604 3.276 0 40 JGAB CC1(C)C(=O)NCCN1C(=O)CCCC(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257342181 ZNLKRXLECQUJGD-HXUWFJFHSA-N 484.000 3.368 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O 260574261 RHSJRIHFQAZSPW-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260950982 JTLMMNDDAXNWAW-UTKZUKDTSA-N 495.592 3.453 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261125047 ZTABHYBJWPONEK-GOSISDBHSA-N 477.602 3.232 0 40 JGAB COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)c1 408574142 CMDQYVGZNRWZIC-KRWDZBQOSA-N 479.558 3.444 0 40 JGAB Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 851289 GJSAJBYMOQBEHK-UHFFFAOYSA-N 475.288 3.310 0 40 JGAB biogenic COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 943286 XHCIDEUCGZKIKB-JOCHJYFZSA-N 452.532 3.310 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c(C)c1 969291 JJIOOQFUBFXTKK-MTXNFPGFSA-N 486.977 3.057 0 40 JGAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1 1170501 UBSRWYNUKBNLFB-PRWBYUBPSA-N 452.532 3.097 0 40 JGAB CCOC(=O)[C@@](NC(=O)Nc1sc2c(c1C(N)=O)CCCC2)(OCC(F)(F)F)C(F)(F)F 2282686 FDQWSLPMRWKXAL-MRXNPFEDSA-N 491.410 3.248 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1 3435612 WAXJJLBHGOSZJZ-KRWDZBQOSA-N 451.548 3.218 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc12 3446572 HEJXHZSJPHQVHM-UHFFFAOYSA-N 478.578 3.022 0 40 JGAB COC(=O)c1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 4112445 NWQZSXJTPDQDFV-UFXZXOMWSA-N 462.539 3.196 0 40 JGAB CSCO[C@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12 4565883 HMIWNGRPJSPZNL-CKOZHMEPSA-N 459.564 3.253 0 40 JGAB Cc1ccc(OCCOCCn2cnc3ccccc3c2=O)c(I)c1 8750455 OEVMZWXRVFWHGT-UHFFFAOYSA-N 450.276 3.405 0 40 JGAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)CNC(=O)c2ccccc2)c1 8789246 YVCZOGRZHLJHNX-CVJWPJSTSA-N 452.551 3.329 0 40 JGAB biogenic O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4cccnc4)CC3)c(F)cc2c1=O 8993513 SAWZGTYSYOILGR-UHFFFAOYSA-N 467.526 3.088 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cnn(-c2ccccc2)n1 9223735 LUYOEEFCWPZVLR-UHFFFAOYSA-N 455.540 3.093 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 9288647 BKSOIVHLFWUBBE-OAHLLOKOSA-N 479.986 3.371 0 40 JGAB O=c1/c(=C/c2cccc(Br)c2)sc2n1CN(c1cccc(Br)c1)CN=2 9309197 BFVPLXKHTMNUDW-PXNMLYILSA-N 479.197 3.318 0 40 JGAB O=C(COCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9367412 NFVGYALUNGCQGF-UHFFFAOYSA-N 455.521 3.042 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C(=O)N2NC(=O)c2ccncc2)cc1 9428502 WELXTRBZUVBQIU-FQEVSTJZSA-N 493.907 3.255 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)NCc1ccc(-c2ccc(Cl)cc2)o1 9459935 ABFAIHAXDOPRQE-XMMPIXPASA-N 465.893 3.446 0 40 JGAB Cc1cc(C)cc(-c2nc(SCC(=O)N(C)c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 9517574 NCSHCZCTIBWKKH-UHFFFAOYSA-N 475.574 3.066 0 40 JGAB CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9548523 NZYBSFFCNYHMQF-UHFFFAOYSA-N 471.517 3.034 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)CC1 9553834 BHBUUBIEHSGKHZ-UHFFFAOYSA-N 474.579 3.082 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC1 9562018 OOUKUCCZJIFJGL-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB O=C(CNc1ccccc1N1CCOCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9580302 DMIPYZKVRXINFX-UHFFFAOYSA-N 493.029 3.402 0 40 JGAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9592671 DCTSPIUSDBVGIY-KKSFZXQISA-N 486.619 3.273 0 40 JGAB CCOc1cc(C(=O)NCC(=O)O[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)cc(OCC)c1OCC 9612611 AYCHYCYNZDSCMV-OKZBNKHCSA-N 478.586 3.334 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(c2ccccc2)CC1 9715478 MGNXREZAAFTXCR-UHFFFAOYSA-N 479.558 3.221 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1c(Cl)cccc12 9872309 USFCUMOOFSFZLC-JOCHJYFZSA-N 472.954 3.229 0 40 JGAB CCc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300575 YGPCBAOSRJZLHX-UHFFFAOYSA-N 453.564 3.473 0 40 JGAB CC1CCN(CCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 10540887 WPUQUTMXZCTWGZ-HNNXBMFYSA-N 450.432 3.386 0 40 JGAB CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 11913891 NVYBCMHTCAMRPP-UHFFFAOYSA-N 455.924 3.299 0 40 JGAB COC(=O)C1CCN(C(=O)COc2ccc(-c3cc4cc(OC)ccc4oc3=O)cc2)CC1 12321874 LUQLUWVGLUCYSA-UHFFFAOYSA-N 451.475 3.259 0 40 JGAB COc1ccc([C@@H](CNC(=O)CSc2nccn2-c2cccc(F)c2)N2CCOCC2)cc1 12540168 NEOSXCYZFAXRLY-JOCHJYFZSA-N 470.570 3.302 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O 12687531 SAGQIGGANKIGEZ-AREMUKBSSA-N 466.501 3.436 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(NC(C)=O)sc(C)c2C)NC(=O)N[C@H]1c1ccccc1 12689908 LUMMJWYTEHXZPB-IBGZPJMESA-N 471.535 3.351 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C(N)=O)c2ccccc2)c1 12696138 QBAXYJVHFFUOOY-OAQYLSRUSA-N 471.966 3.117 0 40 JGAB Cc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12779544 FENQNLFDRNVCQG-UHFFFAOYSA-N 456.543 3.418 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)CC1 12816424 IECFFDYOYXSKSV-UHFFFAOYSA-N 451.976 3.072 0 40 JGAB CC(C)Cc1ccc([C@@H](C)NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 12871642 DAHXZVLCFPQMBC-QGZVFWFLSA-N 450.626 3.387 0 40 JGAB COc1ccccc1[C@H]1CN2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12878830 GNTXKSMHXKOEDF-JTTANEKDSA-N 459.546 3.387 0 40 JGAB biogenic Cc1nc(-c2ccc(CNC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)o2)cs1 12973680 KRZUDUXBHISRBT-UHFFFAOYSA-N 470.576 3.189 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1 12980238 DDBNKUJZJKVORC-GOSISDBHSA-N 456.033 3.221 0 40 JGAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 12991158 ABYQMUHOFBDNKZ-KBMIEXCESA-N 467.497 3.118 0 40 JGAB C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13068829 BGDOAJPPLCDLDG-GFCCVEGCSA-N 455.868 3.002 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 13096631 KWWLURUWCUVXFM-FQEVSTJZSA-N 464.543 3.398 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC[C@H]3c3cccs3)CC2)c1 13108769 RMUXCEMTFBJXIN-FQEVSTJZSA-N 489.663 3.342 0 40 JGAB Cc1ccc(-c2noc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)n2)cc1 13115721 TYTMZMVUPQUNAI-UHFFFAOYSA-N 499.574 3.408 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 13134909 PSFGBCQHMGLKJN-HNNXBMFYSA-N 495.586 3.038 0 40 JGAB C[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 13146085 IBTNATYBOMNCHX-UZLBHIALSA-N 473.422 3.438 0 40 JGAB CCOC(=O)CCc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O 13611320 IXRWLDBQOHOGOL-UHFFFAOYSA-N 460.578 3.486 0 40 JGAB CC1(C)Cc2c(sc3c2c2nc(-c4ccco4)nn2c(=O)n3CC(=O)N2CCCCC2)CO1 13689562 ZLIHSEPBCSOXNH-UHFFFAOYSA-N 467.551 3.230 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 13878760 GYGCOICDOPXLEJ-XMMPIXPASA-N 495.986 3.170 0 40 JGAB COCCN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc12)[C@@H]1CCS(=O)(=O)C1 14164511 RMMZRFHNVBYCPP-MRXNPFEDSA-N 477.633 3.113 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(NC(=O)C2CC2)cc1 14201993 LRSDBDFNSZJKOI-UHFFFAOYSA-N 469.607 3.459 0 40 JGAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccccc2)cc1Cl 14413179 OIDPDJDVQRQEKI-UHFFFAOYSA-N 454.976 3.475 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 14937362 BJAKEKGHTKNDMF-UHFFFAOYSA-N 495.026 3.087 0 40 JGAB O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCCc1c[nH]c2ccccc12 15107343 RJQHBTSWJYITJK-UHFFFAOYSA-N 462.510 3.156 0 40 JGAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)s1 15506631 AUIVLAMDQHBTIM-UHFFFAOYSA-N 465.778 3.437 0 40 JGAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16025191 KDSKQPRUCKOGCE-CQAGSAPUSA-N 460.509 3.070 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccccc1 16678318 UVOMKLWLIMAYIX-UHFFFAOYSA-N 455.502 3.065 0 40 JGAB CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ccccc2c1 16678363 OWHJZCNWVPAJCV-UHFFFAOYSA-N 467.591 3.208 0 40 JGAB COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1 16954195 GLLJQBPIMASGCT-UHFFFAOYSA-N 462.384 3.042 0 40 JGAB Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 17012702 VMFZXYRIRPDGGD-UHFFFAOYSA-N 480.432 3.049 0 40 JGAB CN(C)C(=O)[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1 17711536 IRDRUJYYUWMUQQ-NRFANRHFSA-N 455.536 3.154 0 40 JGAB CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)n1-c1cccc(C(F)(F)F)c1 19897553 TWVAKYDXFDAQGY-UHFFFAOYSA-N 470.521 3.066 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(OC)cc2)cc1 19898456 GQGPJHXRCORNTL-QHCPKHFHSA-N 475.501 3.465 0 40 JGAB Cn1ccnc1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(Cl)cc1 21601044 BCTDYIYIWHSIRA-VQIMIIECSA-N 479.027 3.442 0 40 JGAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl 22227801 NXMYKDLYINEMAD-UHFFFAOYSA-N 463.408 3.299 0 40 JGAB NC(=O)CCn1c(SCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)nnc1C1CC1 22749322 AVAYNJTUMBGXPB-UHFFFAOYSA-N 464.523 3.163 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc4ccccc34)CC1)n2Cc1ccc(F)cc1 22855261 DIGMEUZCLMKTEC-UHFFFAOYSA-N 498.562 3.086 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)C(=O)N(C3CCCC3)C1=O)CC2 23881782 HUWQWSVCAWCSQP-QHCPKHFHSA-N 463.534 3.342 0 40 JGAB CS(=O)(=O)N1CCCN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 24779165 LAZPFIMSWACNNF-UHFFFAOYSA-N 472.998 3.229 0 40 JGAB Cn1ccnc1[C@H](NC(=O)CSCc1cc(=O)n2ccsc2n1)c1ccc(Cl)cc1 26404386 DHPFFVAPJSKCGP-GOSISDBHSA-N 459.984 3.282 0 40 JGAB CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccoc1C 27429866 IUBNIPWSAKVOQQ-UHFFFAOYSA-N 455.584 3.107 0 40 JGAB COc1cc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C)no4)c(=O)c32)cc(OC)c1 33281123 HAELBWFXFUEGOS-UHFFFAOYSA-N 488.504 3.055 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)OC 35145780 VUZRQXAHWTWMCQ-VCHYOVAHSA-N 475.475 3.253 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)c1 36628117 VDPAJCQYCAXQRO-UZUQRXQVSA-N 473.595 3.484 0 40 JGAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1 40040067 AROJHLKSKCPYEV-AWEZNQCLSA-N 484.496 3.199 0 40 JGAB O=C(Cn1ccc2c(Br)cccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 40288501 PWWVWDKQAUULTD-UHFFFAOYSA-N 480.359 3.076 0 40 JGAB CCCc1noc(-c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2OC)n1 46020218 BUTORYVMPQYEJX-UHFFFAOYSA-N 460.531 3.348 0 40 JGAB COc1ccc(Cn2ncc(C)c2NC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)cc1OC 48365678 RBEHCUNGFWTBCR-KRWDZBQOSA-N 464.522 3.400 0 40 JGAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccc(F)cc3)CC2)c1 49001746 NDIOAPMAYNBRHG-UHFFFAOYSA-N 489.594 3.337 0 40 JGAB Cc1ccc(C)c(-c2cc3c(=O)n(CC(=O)NCc4ccc(Br)cc4)ncn3n2)c1 51317119 IMWJZGNNSXJJCZ-UHFFFAOYSA-N 466.339 3.254 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C[C@H]3CCCO3)cc2c1 57607928 XVYZDAAGAWQWQX-OAQYLSRUSA-N 452.559 3.210 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)c(Cl)c2)c1=O 67205636 HUDDLXPQLJXVOQ-UHFFFAOYSA-N 487.940 3.391 0 40 JGAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCC1 100431362 WCWRCTTZBWSDBP-OFNJAKDWSA-N 499.611 3.415 0 40 JGAB CCN1C(=O)[C@@H](NC(=O)C(=O)N[C@H](C)Cc2c[nH]c3ccccc23)c2cc(Br)ccc21 100787937 FEKHQPLLQYRLKQ-XCLFUZPHSA-N 483.366 3.202 0 40 JGAB biogenic CCOC(=O)C1=C(COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)NC(=O)N[C@@H]1C 103175771 JFQJZGYTNRCFQQ-DMZQFGSISA-N 469.376 3.172 0 40 JGAB N#C[C@@H](c1ccc(Cl)cc1)c1c(Cl)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1Cl 144277866 AHUKSKRPLYKKLC-NSHDSACASA-N 451.653 3.235 0 40 JGAB in-vitro Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222686467 NBCCWPZKFRHIIB-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223120694 LHIZZOUREKUYMO-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1CCCN1CCOCC1 223304372 UZZSQOPLOVCLRB-GPUOULLFSA-N 483.682 3.374 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224043598 FJPFLHYEBZWXDJ-IBGZPJMESA-N 497.617 3.022 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 225460138 HQJVTCLRXPXJKZ-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB O=C1N[C@H](c2ccccc2I)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 225674093 ZTYSARJBUXUBCK-VBQJREDUSA-N 490.219 3.395 0 40 JGAB COc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)n2)c1 225719410 WUOVGCKRQULBLW-UHFFFAOYSA-N 460.537 3.181 0 40 JGAB CN1C(=O)CCCC[C@]12CN(C(=O)c1ccnc(N3CCOCC3)c1)C[C@H]2c1ccc(F)cc1 257305720 SREBWUMUHZQFRJ-BKMJKUGQSA-N 466.557 3.068 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCOCC1 408617819 DIKWPEVDVZZJJJ-UHFFFAOYSA-N 457.321 3.170 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 408620415 JNMUBOYLNAICMG-OAHLLOKOSA-N 486.421 3.408 0 40 JGAB COCCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409203086 WGNJUXBHZDIJBD-UHFFFAOYSA-N 489.819 3.446 0 40 JGAB CC(=O)N1CCN(CCOc2ccc(CCNC(=O)N(Cc3cccs3)C3CC3)cc2)CC1 524426065 OLFMRIWLDGNSNH-UHFFFAOYSA-N 470.639 3.208 0 40 JGAB COC(=O)C[C@H](c1ccncc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524730554 NDWUEWFCSPIQAT-CRICUBBOSA-N 464.474 3.419 0 40 JGAB biogenic C[C](O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1 675082841 YXPLRNJJGNNRPE-UHFFFAOYSA-N 452.578 3.011 0 40 JGAB Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(-c3ccccc3)cc2c1=O 2615894 IAZVGUNUEHZNGF-UHFFFAOYSA-N 486.600 3.040 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCCc4ccc(OC)c(OC)c4)sc(=S)n3c2c1 2956432 HDXXAWQHDOODOQ-UHFFFAOYSA-N 499.570 3.348 0 40 JGAB CSCC[C@@H](C(=O)OCC(=O)N(c1ccccc1)C(C)C)N1C(=O)c2ccccc2C1=O 3370138 LYFYUAUXOOOCOU-FQEVSTJZSA-N 454.548 3.389 0 40 JGAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 3841473 CFGWPPQBRRZHLW-DOTOQJQBSA-N 485.512 3.187 0 40 JGAB biogenic,in-vitro N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@H](N)Cc1ccccc1 4963446 GPSWIPSPPHPSMY-WMPKNSHKSA-N 466.670 3.480 0 40 JGAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NC[C@@H]1CCCO1 6193030 YHVZUEPNRDQKRO-NRFANRHFSA-N 460.644 3.124 0 40 JGAB CN(C)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6198553 ZZKMRWVHATZYFL-UHFFFAOYSA-N 472.636 3.189 0 40 JGAB CC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6821166 FWNLHGKLGUWOEQ-CQSZACIVSA-N 469.970 3.204 0 40 JGAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NCCc1ccccc1 8595242 WJMPWXZZMBAJRI-SANMLTNESA-N 475.545 3.464 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(F)c1 8662390 SVXUQOUDPVCVAQ-UHFFFAOYSA-N 477.539 3.031 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CCCN3C(=O)c3cccs3)C2=O)cc1 8685302 LUHBVGXZCCKTSY-WFVLPUPGSA-N 485.587 3.214 0 40 JGAB Cc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1 8897956 FHBVQMKXTJYWSC-HXUWFJFHSA-N 488.610 3.246 0 40 JGAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)cc1 9089056 STDISVGWQZXTQS-QGZVFWFLSA-N 459.550 3.440 0 40 JGAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9283997 IJJMIGQDHFOAQD-QGZVFWFLSA-N 490.541 3.371 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)NCc1ccccc1Cl 9519717 QUBTYZNROPFEOS-UHFFFAOYSA-N 488.009 3.397 0 40 JGAB COc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c1 9587871 BFNRPSLSPAGZOO-UHFFFAOYSA-N 478.501 3.046 0 40 JGAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9596468 XAENZKDUGMVTAX-AREMUKBSSA-N 474.492 3.161 0 40 JGAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCCCC1 9667759 QKMSASIKMNIUNR-UHFFFAOYSA-N 485.606 3.284 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)NC[C@H]2COc3ccccc3O2)nc1 9727618 QAHTXZOJJXLQKJ-SFHVURJKSA-N 491.635 3.083 0 40 JGAB Cc1cccc(NC(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 10004259 MMBGFVPNHWKRNY-HOTGVXAUSA-N 458.584 3.192 0 40 JGAB CNC(=O)NC(=O)[C@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444709 TURGRDUZZUOHRD-AWEZNQCLSA-N 485.924 3.230 0 40 JGAB Cc1ccc(C)c(C(=O)[C@H](C)OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1 12179151 SLARCKHVILBTMN-KRWDZBQOSA-N 454.548 3.279 0 40 JGAB CCN(CC)CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccccc2)NC(=O)N3C)cc1 12411637 QRBXQEHDKOZJBT-QHCPKHFHSA-N 462.550 3.182 0 40 JGAB Cc1cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c2c(C)nn(C)c2n1 12520911 FJJCQRGHLPTJCO-UHFFFAOYSA-N 493.545 3.409 0 40 JGAB COc1ccccc1-n1c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nnc1N1CCCCC1 12562382 RMAMLGZZUVTIPL-OAHLLOKOSA-N 460.604 3.371 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O 12686060 DFQAWQUGESDOHZ-RUZDIDTESA-N 452.474 3.046 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccccc2Br)cc1 12744009 DXIMSIXEMQUQIL-HNNXBMFYSA-N 494.411 3.381 0 40 JGAB O=C(Nc1ccccc1O)C1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 12772154 RFIURUBUXIWXOS-NRFANRHFSA-N 465.550 3.178 0 40 JGAB C[C@H](NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1cccc2ccccc12 12808453 NZCKDPBHWIAIQR-DFBJGRDBSA-N 459.546 3.001 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCC(=O)N1CCN(c3ncccn3)CC1)CC2 12918832 KDNPVDZICLLNOW-MHZLTWQESA-N 487.604 3.180 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12997895 TXZOBURHRWVHKX-UHFFFAOYSA-N 476.961 3.428 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NS(=O)(=O)c1ccc2c(c1)OCCO2 13140739 PDFXPOWAEZQGRI-UHFFFAOYSA-N 457.508 3.119 0 40 JGAB Cc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 13141670 KYUFUPUIQKVPQI-UHFFFAOYSA-N 488.606 3.242 0 40 JGAB O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 13578759 OKZIRZCEWJIPJB-FQEVSTJZSA-N 487.468 3.216 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 13676949 WNICNVXPTRHFEF-UHFFFAOYSA-N 494.013 3.306 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 14125056 NNQVYXAXPKTCPG-UHFFFAOYSA-N 494.411 3.301 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)CSc3ccc(Br)cc3C)C2=O)c1 14167635 DLASQEFOOJLAJZ-FQEVSTJZSA-N 478.368 3.357 0 40 JGAB O=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15743870 PIGGUEJPIILWPJ-UHFFFAOYSA-N 464.412 3.454 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCc3ccc(F)cc3)c12 16993041 AUFDLMSCKAFMCP-SFHVURJKSA-N 482.537 3.471 0 40 JGAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(Cl)c2)c1 17026655 YGRYATRZJVZGMH-UHFFFAOYSA-N 496.980 3.236 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)NC(=O)N[C@@H]1c1ccco1 19194559 UPVYHBOJJPRTQZ-GOSISDBHSA-N 476.869 3.122 0 40 JGAB Cc1noc(C)c1CSc1ccccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1 19315440 BFEYKNWKKRWBJH-UHFFFAOYSA-N 462.549 3.467 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(CCN2CCOCC2)n1-c1ccc(F)cc1 19972759 RPMZBBRIAMASOV-GOSISDBHSA-N 481.597 3.351 0 40 JGAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1 20614410 KWYJMAPBIDREHY-QHCPKHFHSA-N 490.535 3.173 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1 26761599 ZNCWNNNVAQBPSK-QGZVFWFLSA-N 461.508 3.226 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)cc1 32869046 WECJUWMYOQXASE-GOSISDBHSA-N 473.529 3.420 0 40 JGAB CC(C)CCNC(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12 33292145 OYDARIJDFWDHIW-UHFFFAOYSA-N 498.653 3.138 0 40 JGAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccccc1)=N2 35372985 GEOBOYUORQHIRY-UHFFFAOYSA-N 450.564 3.453 0 40 JGAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)nnc12 35528707 WASUKUXYCGDTME-UHFFFAOYSA-N 478.622 3.414 0 40 JGAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 36312385 BZBMBIAEHFOQAU-HXUWFJFHSA-N 483.700 3.279 0 40 JGAB CSc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c1 40477158 WAEZAMXYPCDRLA-UHFFFAOYSA-N 474.468 3.416 0 40 JGAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cc(C)nn1-c1ccccc1C 62588276 OTDWXGMATKCXCK-UHFFFAOYSA-N 490.608 3.225 0 40 JGAB CCCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337815 XMSKLMBIYDZTGH-GOSISDBHSA-N 494.061 3.330 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4cnccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898953 XGGWJNSLHLAHIR-IGSFEVEDSA-N 494.636 3.359 0 40 JGAB biogenic,in-vitro COc1cn(CC(=O)Nc2cc(F)c(F)c(F)c2)c(CN2CCc3ccccc3C2)cc1=O 95473762 VONIZMDDYLHLLI-UHFFFAOYSA-N 457.452 3.471 0 40 JGAB CCS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(Br)cc1 96521080 CBEFZUDORSVALO-UWVGGRQHSA-N 497.974 3.401 0 40 JGAB COc1ccccc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O 195529153 WXISZDOXCDWHFW-DYESRHJHSA-N 458.580 3.363 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 222578844 VDDUWSBAIGEBDY-QHCPKHFHSA-N 496.589 3.204 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222692371 MKTKDRUUQWBSOV-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223150959 QJIJBTXTLZLFAE-RPBOFIJWSA-N 476.650 3.243 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 224011674 SXFGWDCMIDGUTB-FQEVSTJZSA-N 472.567 3.257 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224305874 SXLBHUCHIQFDPI-GOSISDBHSA-N 467.541 3.391 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225483304 NQWACHHIGDNIPK-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3c4ccccc4C[C@@H]3C)CC2)cc1 225501076 ZVCLFJYHYRWWOY-IBGZPJMESA-N 471.623 3.053 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225541028 ABGGIFXGGJVOAC-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2cccc(OC)c2)cc1 226399766 NFKCNEXNQBINOZ-WVYLNQBTSA-N 458.514 3.361 0 40 JGAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245229972 JCCVQMCIMQAQJV-UXGLMHHASA-N 498.601 3.214 0 40 JGAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500545 VQUSPYSDSVKHGT-WIYYLYMNSA-N 492.536 3.429 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)cc1 260775508 HNYPQCRQENFCOS-OAQYLSRUSA-N 485.650 3.482 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260936224 YDMHJGRPJBXUTH-ROUUACIJSA-N 480.030 3.438 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260947749 JLRXNOWNRQTMNA-OALUTQOASA-N 477.602 3.232 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(C)cc1 408623254 DYOIHLCTZDEXCJ-UHFFFAOYSA-N 476.986 3.255 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408650511 BCZZPSODHFUZGJ-QGZVFWFLSA-N 456.470 3.173 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)cc1 408655973 DWDWZXGLRVFLMT-IZSMGAQTSA-N 472.497 3.386 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC1CCN(Cc3ccc(F)cc3)CC1)C=C2 524735609 NFHDBNFQJMWQJK-UHFFFAOYSA-N 481.568 3.369 0 40 JGAB Cc1nnsc1CNC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643572796 IMQQCMJATZMGPQ-UHFFFAOYSA-N 493.633 3.458 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(O)C4)c2C1 643575350 ICRDMWFWSWSHMF-SFTDATJTSA-N 471.642 3.342 0 40 JGAB CS(=O)(=O)N1CCN(C2=NCCCCCCOc3ccccc3Oc3ncccc32)CC1 1615141077 CSVRYEFRELPGAZ-UHFFFAOYSA-N 458.584 3.151 0 40 JGAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 2622630 JALVQBWWSOGYJM-GOSISDBHSA-N 456.218 3.272 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)sc(C(=O)N(C)C)c1C 2649749 XAWLWZYIBWEHNE-VAWYXSNFSA-N 458.536 3.439 0 40 JGAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)N1CCOCC1 2964424 IRLHGKUNRKPBTD-LEWJYISDSA-N 462.575 3.258 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1ccc(N2CCOCC2)cc1 3427245 DSFWMTKQTWGBQF-UHFFFAOYSA-N 499.523 3.115 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 4388879 BJQJODGKNXCQAI-SIKLNZKXSA-N 498.559 3.044 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)Nc3ccccc3C(=O)OC)cc2c1 6135045 XKPJKNRGLNZALC-UHFFFAOYSA-N 453.564 3.459 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC 6283259 AHVHTBLVPIZWFP-XDHUDOTRSA-N 474.565 3.401 0 40 JGAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1C 6407415 NGLCJCYJGKAWQD-UHFFFAOYSA-N 498.008 3.483 0 40 JGAB COc1ccc(-c2cc(COC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)on2)cc1 8721308 QBSPYJAFQOHVBJ-UHFFFAOYSA-N 471.516 3.319 0 40 JGAB COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789257 GNTXKSMHXKOEDF-LQKRRCOGSA-N 459.546 3.387 0 40 JGAB biogenic O=C1COc2ccc(C(=O)COC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2N1 8824245 IWRFFHBEKCRYQH-FQEVSTJZSA-N 458.470 3.305 0 40 JGAB CC(C)c1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 9217024 JYALAUGZKJOGQR-SFHVURJKSA-N 485.635 3.190 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9257267 WYGWARNNOYOQFF-OAHLLOKOSA-N 492.648 3.234 0 40 JGAB O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1cccnc1Cl 9464505 YJSRITXMKYJASD-ATVHPVEESA-N 450.842 3.162 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnnn1C1CC1)CC2 9594503 ONEAAQWCEOSVKY-JOCHJYFZSA-N 451.552 3.292 0 40 JGAB CCOc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1S(=O)(=O)N1CCCC1 9671581 YMOVYLVKKWRMRC-UHFFFAOYSA-N 455.540 3.011 0 40 JGAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC[C@H]1CCCO1 9725524 AOBKRZVTGPLBQR-QFBILLFUSA-N 466.563 3.498 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O 9764925 DFQAWQUGESDOHZ-VWLOTQADSA-N 452.474 3.046 0 40 JGAB Cc1nn(C)c(C)c1C(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 10953311 AKXYYZNJOHCDEN-UHFFFAOYSA-N 475.549 3.282 0 40 JGAB O=C(c1cccc2ccccc12)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665841 SSIWKQMZJCRMQG-UHFFFAOYSA-N 453.481 3.465 0 40 JGAB CCOC(=O)N1CCC(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)CC1 12507922 WDXWRVXLEBSGAX-UHFFFAOYSA-N 475.567 3.237 0 40 JGAB Cn1c(CCC(=O)NCc2ccccc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12548241 NRICWQCRNUQPKD-UHFFFAOYSA-N 458.559 3.136 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 12586035 NCFLJGAZKDHWJD-UHFFFAOYSA-N 481.578 3.055 0 40 JGAB O=C(CSc1nnc(NC2CCCCC2)s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12649102 AJYHKLOIZWFWTO-UHFFFAOYSA-N 497.668 3.034 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1ccc2c(c1)OCCCO2 12788807 DXDTYVXHFJHBTG-UHFFFAOYSA-N 453.417 3.256 0 40 JGAB COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccc(Cl)cc1 12984742 LLWNBHOGWAKRAL-IBGZPJMESA-N 450.944 3.222 0 40 JGAB CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)N[C@H](c2ccc(C)cc2)c2cccs2)c1=O 13009715 MNRSRBAMUIPRRA-OAQYLSRUSA-N 495.630 3.320 0 40 JGAB CCn1c(SCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)nnc1-c1ccco1 13017455 SWNMIIKNLPHCDO-UHFFFAOYSA-N 463.566 3.302 0 40 JGAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cn2ncn(-c3cccc(Cl)c3)c2=S)CC1 13073630 UUZLZXVWEPYMGS-UHFFFAOYSA-N 485.969 3.299 0 40 JGAB CSCC[C@H](C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O 13134129 ADCOYUYBICRDJQ-QGZVFWFLSA-N 496.463 3.485 0 40 JGAB CC(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 13164649 KISNIIFRGPVSOE-SFHVURJKSA-N 452.536 3.432 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501217 BFSADXPNZYHZDV-FQEVSTJZSA-N 496.568 3.092 0 40 JGAB O=C(CN[C@@H](c1ccccc1)c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14123656 DFWNYVGWVUDBTC-DEOSSOPVSA-N 469.632 3.101 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14184961 XYBLPEVAKUYZLI-CQSZACIVSA-N 452.565 3.476 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CCOc1cccc(Cl)c1 15049282 MJOHXWUJBANSMM-KRWDZBQOSA-N 466.003 3.462 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(OC)ccc1OC)n2C 15082695 LJLJHZBWHYDCSC-UHFFFAOYSA-N 474.583 3.192 0 40 JGAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)CC1 15583622 XKURRGYJAWPMKT-UHFFFAOYSA-N 465.019 3.293 0 40 JGAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 15597303 HPIWYJIBYOMMAY-UHFFFAOYSA-N 486.937 3.119 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15610355 JWEHUTXSHHIPLY-GOSISDBHSA-N 473.570 3.491 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)cc2)C[C@@H](C)O1 15853948 VQKUZPFHEGYATK-HLLBOEOZSA-N 464.971 3.328 0 40 JGAB COc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1S(=O)(=O)N1CCOCC1 15898289 HLDDSDWFFLFDAL-UHFFFAOYSA-N 462.568 3.165 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 18113609 GJEFQGKYFZEVQI-IRXDYDNUSA-N 476.595 3.309 0 40 JGAB Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236446 YBMPGLRAKINCFV-RDGATRHJSA-N 491.640 3.042 0 40 JGAB CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3Cl)CC2)cc1 19798266 YOCIFCLJPNHSQO-UHFFFAOYSA-N 471.001 3.195 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN(c2ccccc2)CC1)OCO3 20081035 YLGABHBEUBGOSU-RUZDIDTESA-N 499.575 3.270 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2 22616662 FUFPBGNKDWQBPX-UHFFFAOYSA-N 454.932 3.125 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(CCOc3ccccc3)CC2)C1=O 22798153 XSRCJCHQMBWKRX-MHZLTWQESA-N 458.562 3.261 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1 22804228 QIJNHHCSOQSEEL-RUZDIDTESA-N 494.636 3.240 0 40 JGAB C[C@@H](NC(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc(-c2ccccc2)cc1 22914036 UUERBMBDMJBFTN-HXUWFJFHSA-N 487.629 3.418 0 40 JGAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1 23468328 BPRHYRBAHBGYIN-SFHVURJKSA-N 484.626 3.016 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2)CC1 24827065 DXTFMTZBZFAJIT-UHFFFAOYSA-N 493.511 3.080 0 40 JGAB O=C(NCCSCc1ccco1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113187 XPWCERKDPQPHHO-JOCHJYFZSA-N 472.588 3.427 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 28705896 LENKPGVGQAEXOJ-WLJFKGHSSA-N 496.610 3.234 0 40 JGAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1C 32640308 FLIFTSRSUQWIKT-PKOBYXMFSA-N 465.547 3.295 0 40 JGAB CC(C)[C@@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc2c(c1)OCCO2 32740881 IKLQXNSYWUENMK-XMMPIXPASA-N 473.533 3.326 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(C(=O)Nc2cccc(Cl)c2)CC1 32911847 JYRUIFXWYUBLHM-MRXNPFEDSA-N 455.946 3.253 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)c(OC)c1 33326436 NPYGGVJXLJUXLU-IBGZPJMESA-N 467.590 3.259 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1cccc(CN3CCCC3)c1)O2 38831925 ILERPIWBJGQEOD-XMMPIXPASA-N 485.650 3.423 0 40 JGAB Cc1c(C(=O)N[C@@H](C(=O)N2CCOCC2)c2ccccc2)cnn1-c1ccc(Br)cc1 40148975 YNZJTTRNBRLPBY-OAQYLSRUSA-N 483.366 3.273 0 40 JGAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727008 TUQLARBEMWMAES-BJESRGMDSA-N 454.438 3.407 0 40 JGAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 44803374 SXZFBZVGGKSZFM-UHFFFAOYSA-N 492.645 3.399 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945690 QVUCJFLVJFLRRP-QFIPXVFZSA-N 484.959 3.368 0 40 JGAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)[nH]n2)cc1 57412950 DDOHZYXLZJCFLV-UHFFFAOYSA-N 465.554 3.418 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1OC)C2 67291303 XGFWSDZGMAXAMQ-UHFFFAOYSA-N 494.573 3.267 0 40 JGAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(c2ccccc2F)CC1 67695081 GGGFZCMRUOXZKH-UHFFFAOYSA-N 471.330 3.161 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 101130834 VUIFWAPGQXOTCO-APSVEGKFSA-N 492.535 3.344 0 40 JGAB O=C(Nc1ccccc1O)C1CCN([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1 101490833 VOMRPTLUVLJKCO-SFHVURJKSA-N 461.440 3.394 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 101590148 DZIALMJGWGUREU-VPBXCIAMSA-N 479.492 3.362 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)N2CCN([C@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)C1 105582032 OQJWGWNDMDLJTA-JKSUJKDBSA-N 487.548 3.411 0 40 JGAB COC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 108053199 BSDHIKLKJQRBDY-AUWJEWJLSA-N 483.260 3.018 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222691152 RGFBJULUVDHJIP-INIZCTEOSA-N 460.552 3.132 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223120757 GLMHWFKORAZQNZ-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223483397 PEALTEQSXCPGCI-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223580152 MUNGKZYLCAJKTP-QFIPXVFZSA-N 477.602 3.315 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223741086 MGAJRBONHFMBDA-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 224326833 BDPKCILQUWCYGW-UHFFFAOYSA-N 489.613 3.017 0 40 JGAB O=C(NCc1cccc(CN2CCOCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 224728157 NJHBQTIJHQXBFD-UHFFFAOYSA-N 492.041 3.277 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225005416 DNSKBDQWKGXMOP-NHCUHLMSSA-N 473.639 3.419 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225221002 PIDDVDASHALYLT-RTBURBONSA-N 477.602 3.232 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225433250 JKNRDCLBKKVWNJ-RBUKOAKNSA-N 494.057 3.481 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)COc3ccc(C)c(C)c3)CC2)cc1 225501912 IQCRYXSSQQJYTM-LJQANCHMSA-N 460.596 3.296 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 225503789 RWODATHHJFNVAL-UHFFFAOYSA-N 456.615 3.332 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OC 225697399 MXENLUCKVGGFLS-UHFFFAOYSA-N 476.580 3.027 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)ccc21 225730750 VBSCEMAICGOEMY-UHFFFAOYSA-N 466.537 3.078 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 252485249 GPMQBPVUFKIXAF-UHFFFAOYSA-N 470.573 3.309 0 40 JGAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC2(CC1)C[C@@H](Oc1ccccc1)CO2 257201614 AIICAFJYOYEXCC-RUZDIDTESA-N 466.578 3.240 0 40 JGAB CCCc1nc2ccccc2n1CC(=O)N1CCOC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257339606 ZCLFPGWOKXRZDC-RUZDIDTESA-N 466.513 3.382 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260740803 MWAOLEFZBHHOFK-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260894255 DGXFVNKHMCZNKF-GOSISDBHSA-N 477.602 3.232 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 260902814 WCSONDHCPMIDDT-LJQANCHMSA-N 489.638 3.161 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260938916 ILALLNBNTRUKRV-OALUTQOASA-N 477.602 3.232 0 40 JGAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c1 408595827 VAZYOXDVRVHWGQ-UHFFFAOYSA-N 468.959 3.405 0 40 JGAB CCOc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)cc1 408619896 OGXQJNQYOAUWFE-UHFFFAOYSA-N 465.531 3.266 0 40 JGAB COCCNC(=O)c1ccc(CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 408822807 XQRBMZOXRUNAHK-UHFFFAOYSA-N 454.548 3.467 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 409166168 BUVMAAGVPRVBSU-UHFFFAOYSA-N 453.568 3.030 0 40 JGAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@@H](CO)Cc1ccccc1 524729941 OZFDFUYLMUXESZ-UYAOXDASSA-N 487.508 3.469 0 40 JGAB biogenic Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3cnc[nH]3)C2)cc(C)c1Cl 585284933 AYFLYZNXAMFKOL-VWLOTQADSA-N 489.016 3.355 0 40 JGAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)C2CCCCC2)CCO1)N1CCOCC1 585285457 KNTQWAPDKCQALS-DEOSSOPVSA-N 464.990 3.146 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccn2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382174 ITZMKBRAKCOIDG-GXRSIYKFSA-N 458.484 3.248 0 40 JGAB biogenic,in-vitro O=C(NCc1nc(C2CCOCC2)n[nH]1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 1668276738 IMLUSMYASKTAQQ-UHFFFAOYSA-N 455.906 3.321 0 40 JGAB CC(=O)N[C@@]12CCN(c3ncnc4[nH]cnc34)C[C@@H]1[C@@H](c1ccccc1)N(C(=O)OC(C)(C)C)C2 2037844104 OLMNYPWZQFWYLQ-RQBNJVACSA-N 477.569 3.046 0 40 JGAB Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(NC[C@@H]3CCCO3)nc12 1253505 FUIIZXQGBHLAHF-ADFUCPMPSA-N 458.609 3.451 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)Cc5ccccc5)CC4)nc32)c1 1324545 BTMBCIAKXBAEJG-UHFFFAOYSA-N 456.550 3.128 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2148849 DBXYKDLZXVQHQJ-VTZPFEBOSA-N 498.583 3.430 0 40 JGAB biogenic O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1 3337108 WQENTKXZWGTRHB-DEOSSOPVSA-N 496.560 3.364 0 40 JGAB CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)CC[C@@H]2[C@]1(C)CO 4236553 RAFTZRPEHIMOCG-TVKFVVNRSA-N 464.578 3.133 0 40 JGAB biogenic,in-vitro COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NCCC(C)C)cc1 6134056 CBMCHSIKRVNVLS-QGZVFWFLSA-N 468.533 3.072 0 40 JGAB CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)[C@H]1CCS(=O)(=O)C1 8684931 JFLMIPBPOKEBOC-INIZCTEOSA-N 485.484 3.036 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 8777470 IIHVQVBDPUQUNW-AJTFRIOCSA-N 484.512 3.359 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)N(c2ccccc2)C(=O)N=C1O 9138251 XYLFYXQAWOLEKJ-SIBVEZHUSA-N 471.517 3.418 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)ccc1C 9283713 SEVZAVGUIVPKNA-UHFFFAOYSA-N 495.623 3.458 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)c(C)c1 9303465 NEYWIRIIBUUNCT-HNNXBMFYSA-N 467.551 3.461 0 40 JGAB C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9336998 HQWDHIDBVCNHFL-GOEBONIOSA-N 497.668 3.033 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cs1 9390584 LFLOAAOFRHUBRD-HNNXBMFYSA-N 463.515 3.361 0 40 JGAB Cc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 9406713 JBGJVUJLMAIORR-UHFFFAOYSA-N 466.339 3.168 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(S[C@@H](C)C(=O)Nc2nccs2)n1C 9614958 CVHSDEBGUCTRGL-LRDDRELGSA-N 488.595 3.247 0 40 JGAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 9692292 YXSYEZJMCHKTOZ-KRWDZBQOSA-N 474.403 3.009 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(-c4csc(C)n4)c3)c2)CC1 9729218 XLDUYQXCXIJINL-UHFFFAOYSA-N 484.603 3.224 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NCc1ccc(Cl)cc1 9883233 HPLKEQJTCPAMOY-UHFFFAOYSA-N 469.902 3.190 0 40 JGAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2cccc(Br)c2)cc1 10232147 BOVLKFHIDZIYTN-GOSISDBHSA-N 484.310 3.159 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCc1nc2ccccc2[nH]1 11484967 LDPBGNJAONQXFL-UHFFFAOYSA-N 454.596 3.419 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)c1 12479338 RTNKVIFQXXJILF-QGZVFWFLSA-N 459.616 3.356 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)C1=O 12548045 RNDLGVZMWYVTBK-AREMUKBSSA-N 469.501 3.114 0 40 JGAB COc1ccc2c(c1)sc(=N)n2CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12565796 VKDABVXNKUELIJ-UHFFFAOYSA-N 480.999 3.267 0 40 JGAB CCn1c(CCC(=O)N[C@@H](C)c2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 12579503 NLPVNRUCNLFSLA-AWEZNQCLSA-N 464.538 3.395 0 40 JGAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)c(F)c1 12769937 PVZRIBMZYSFQMB-FQEVSTJZSA-N 462.275 3.197 0 40 JGAB O=C(CSc1ccccc1C(=O)N1CCN(CC(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1 12793437 FMPULUWDXYYOKP-UHFFFAOYSA-N 498.624 3.327 0 40 JGAB COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)sc2c1CC[C@H](C)C2 12796729 QDDPXSDHDKKQDX-ZDUSSCGKSA-N 478.592 3.121 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)cc1S(=O)(=O)N(C)C 12896487 KSUFRFMICIDLGJ-SFHVURJKSA-N 465.641 3.210 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CC[C@H](C)C2 12984258 KKPDFCXGPDXGIU-GEKDALKBSA-N 494.635 3.374 0 40 JGAB O=C(NCCc1ccccc1F)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br 13028564 VUPKDSOVKMAWIW-HNNXBMFYSA-N 485.375 3.018 0 40 JGAB Cc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)cc1 13086342 WPQYKGRYPWHHKF-RUZDIDTESA-N 462.575 3.175 0 40 JGAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508980 CRGAPSQMELOQLP-RUZDIDTESA-N 491.523 3.116 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14200393 XQGXMLPNZNSTBR-OAQYLSRUSA-N 456.495 3.141 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)CCc3c(C)nc4c(cnn4C(C)C)c3C)CC2)n1 14252446 DQZMGWHHARDNJD-UHFFFAOYSA-N 468.627 3.240 0 40 JGAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1csc(COc2ccc(F)cc2)n1 14800879 JWBVZZMYRZDUSW-UHFFFAOYSA-N 491.566 3.324 0 40 JGAB COC(=O)c1ccc(CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)cc1 16917378 ABCNWIFLYUANRO-UHFFFAOYSA-N 459.955 3.424 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2=O)c1 17100196 MVNNORINCXPYMG-HOTGVXAUSA-N 481.574 3.457 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(N)=O)oc4ccccc34)cc2)C1 17244532 PJBGUIMMNNSMSD-GASCZTMLSA-N 455.536 3.451 0 40 JGAB Cc1cccc(-c2nnc([C@H](C)Sc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)o2)c1 17934801 LCMXVAHHNULAIO-INIZCTEOSA-N 459.597 3.229 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 18046449 PPYSKOKRBSERID-HSZRJFAPSA-N 477.492 3.018 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)c1 19425199 SPGVJWZZRYYGQR-HNNXBMFYSA-N 461.565 3.233 0 40 JGAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1 19869001 SERKBSGZKQAFRV-UHFFFAOYSA-N 451.523 3.350 0 40 JGAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 20245728 PGPRWDMBNXIGKB-UHFFFAOYSA-N 480.590 3.154 0 40 JGAB O=S(=O)(c1ccccc1)c1cnc2cc3c(cc2c1N1CCC2(CC1)OCCO2)OCCO3 20381024 SNCYGPJNKPTTAR-UHFFFAOYSA-N 468.531 3.182 0 40 JGAB CC(C)(C)C1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCN3CCOCC3)cc1O2 20650874 PQKYTARNSJEFRH-UHFFFAOYSA-N 458.599 3.454 0 40 JGAB CCOc1cccc2c(C)nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc12 20798076 VEIXGBUHHRTXRC-UHFFFAOYSA-N 487.549 3.432 0 40 JGAB C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 22098266 LKHKKPSLHSLJCB-IBGZPJMESA-N 480.565 3.338 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 22998553 IIIDILFQBARAOB-UHFFFAOYSA-N 491.610 3.273 0 40 JGAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(F)c3)[nH]c2=O)cc1 23119053 QVWIJEAUYSPTCZ-UHFFFAOYSA-N 461.540 3.343 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)cnc32)cc1 23126554 ZRCWOWOFTBOLLB-UHFFFAOYSA-N 467.411 3.462 0 40 JGAB COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc(OC)c1Br 24137375 SAXRIYWKOUNGHT-UHFFFAOYSA-N 461.356 3.359 0 40 JGAB Cc1cc(C)n(CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n1 24904439 QSUZEOFJSNCFRY-UHFFFAOYSA-N 470.551 3.491 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1cc2c(cc1Br)OCCO2 32722126 ZCGNKEVSFJZXQI-UHFFFAOYSA-N 496.321 3.214 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32871425 LMHNDOOCLFYCQE-QGZVFWFLSA-N 464.440 3.206 0 40 JGAB Cc1cc(C)cc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1 35430800 LHBJGHFYDGQGPI-UHFFFAOYSA-N 469.383 3.416 0 40 JGAB CCOc1cc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)ccc1O 39427839 YZENSCGJDRQPLQ-OAQYLSRUSA-N 451.483 3.327 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)/C=C/c1cc(Cl)c3c(c1)OCCO3)OCO2 39973562 CKNOKXYZXXIMPG-NSCUHMNNSA-N 459.838 3.238 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@@H]3CCCCNC3=O)nc2c1 40025124 HVJQBYIYIPIKKA-HXUWFJFHSA-N 451.548 3.187 0 40 JGAB Cc1cc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)CC2)no1 40039392 BLJFXHPLCIOPSI-UHFFFAOYSA-N 452.515 3.389 0 40 JGAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 40082868 IWSURTXXPUDULD-UHFFFAOYSA-N 451.592 3.352 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](C(N)=O)CC[C@H]3C)c2)c1 40135686 OYQITLDPSMCZGM-GDBMZVCRSA-N 494.411 3.284 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)NCc1ccc(F)cc1 57427985 RRZILMPOCDROLE-UHFFFAOYSA-N 457.914 3.382 0 40 JGAB CC(C)[C@@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CN2C)CC1 57774415 GKUWVUVTUGDHML-FFZOFVMBSA-N 454.537 3.186 0 40 JGAB CC(C)C(=O)NC[C@H]1CCCN(CC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)C1 58224392 NWVFVKDAIJPZPZ-GOSISDBHSA-N 480.565 3.090 0 40 JGAB Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(CC(C)C)c(=O)c2[nH]1 67237811 KQVFRRCVTXOMSN-UHFFFAOYSA-N 457.575 3.269 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 72191537 OQAPRGCWMKAWSB-AWEZNQCLSA-N 483.550 3.227 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCn3ccc4ccc(F)cc43)CC2)cc1 72400673 ZSNZTTITEAVINW-UHFFFAOYSA-N 459.543 3.006 0 40 JGAB COC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1-c1ccccc1Cl 79473964 NKCXYKGSBSZQCI-INIZCTEOSA-N 454.899 3.465 0 40 JGAB CC1(C)O[C@@H]2OC(=O)C=C[C@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 95619883 ZYPFSBYGJYBBBK-CUDNKCDQSA-N 468.502 3.261 0 40 JGAB endogenous,in-man Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(Cl)ccc5F)CC4)c3CO2)cc1 97943609 YLNFLVGWSLIRDQ-NRFANRHFSA-N 483.931 3.249 0 40 JGAB O=c1c(CN2CCCCC2)coc(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 101373386 SWTMQRPUMFTZBH-UHFFFAOYSA-N 452.477 3.067 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 101467396 AVHHHUWGVZZICO-MAWNLIQYSA-N 458.514 3.489 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)NCc1ccccc1 140153556 YFVBOVUEOHRZBO-QFIPXVFZSA-N 457.530 3.051 0 40 JGAB Nc1cnc(S[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)s1 195774378 MKWTVZCEAHBJNH-UHFFFAOYSA-M 481.234 3.485 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222426310 OGXAELFIEUAERU-QFIPXVFZSA-N 459.612 3.093 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1 222529173 IXCYOUHFSCTKSP-CYBMUJFWSA-N 486.737 3.487 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2ccncc2)cc1 222961245 YVRKCWVWPSXCFU-IBGZPJMESA-N 477.561 3.384 0 40 JGAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 223340464 SWRDNBAXUWBSJB-SNVBAGLBSA-N 465.022 3.495 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O 223651182 XYBQETYZEMBAMN-JTQLQIEISA-N 465.022 3.494 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224002646 JSQNOLXQDXFCGH-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224218353 RXIXTILEGLJPOM-OAQYLSRUSA-N 480.030 3.212 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1S(=O)(=O)N1CCOCC1 224227740 XRNQYKVGVHGBNG-UHFFFAOYSA-N 478.983 3.440 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224790558 ARQZPUDPQWSKDT-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc(OC)c1)S(C)(=O)=O 224848426 CLELQZWJEXZDLG-QFIPXVFZSA-N 460.596 3.104 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O 225706672 MVDDCPHHCZPBFZ-NRFANRHFSA-N 489.638 3.183 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCC2)s1)c1ccc(Cl)cc1Cl 225824348 ZHXYEKJUVMHULA-UHFFFAOYSA-N 478.427 3.252 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3 245229772 FKKFEPRGHABRKM-FJFBRFEOSA-N 483.565 3.091 0 40 JGAB O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@H]1c1ccnc(-c2ccccn2)n1 257260444 LCVSPSCXOPYMQK-DEOSSOPVSA-N 459.550 3.227 0 40 JGAB CO[C@]1(COc2ccc(C)cc2)CCCN(CC(=O)NCc2nc3ccccc3n2C)CC1 257296605 RDNKYZCVMVKYHL-AREMUKBSSA-N 450.583 3.448 0 40 JGAB O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 257331765 XUEHDDRDMBCFGK-JOCHJYFZSA-N 464.562 3.475 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1 260746240 UUTFMMZEUMYYIT-GFCCVEGCSA-N 474.630 3.097 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1Cl 260888147 IFFIYQJNOKAUQP-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Cl)c(Cl)c2)cc1 408548422 RIOVRMQAMXINSL-UHFFFAOYSA-N 484.405 3.221 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408639325 FQMCKIZEBWLTCL-FJSPMQPASA-N 462.477 3.320 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408736095 FBZDZICFPHZSID-UHFFFAOYSA-N 498.557 3.320 0 40 JGAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OC)c(I)c2)C1=O 409010104 JNWWHBBBXMHWLJ-ITTMYVLYSA-N 461.277 3.288 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)sc2c1CCCC2 409121657 VJPGSYZLNSLCHQ-UHFFFAOYSA-N 486.999 3.480 0 40 JGAB O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1628676322 AYZAWDFIZGZMLW-KNKQGSTJSA-N 457.958 3.197 0 40 JGAB Cc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 798845 SHXHUMHVMZUIFN-UHFFFAOYSA-N 468.966 3.419 0 40 JGAB COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5c(F)cccc5Cl)c4[nH]3)CC2)cc1 1355340 DNTZLBMUCYQBTO-UHFFFAOYSA-N 496.930 3.384 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1ccc(OC)cc1 1464681 NABNXKGLTLQSHU-GPHVGHIWSA-N 488.565 3.233 0 40 JGAB COc1ccccc1N(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)S(=O)(=O)c1cccs1 2622846 DWQFHKVTJIZAFL-UHFFFAOYSA-N 491.616 3.240 0 40 JGAB Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)c(Br)c1 2644232 LUYOOQNNJYOSRG-LBPRGKRZSA-N 461.154 3.425 0 40 JGAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1 3225907 DUFFLRNGWXWUSP-UHFFFAOYSA-N 466.467 3.121 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)c2)cc1 3297042 AEQBSRDJLUHOMX-UHFFFAOYSA-N 499.545 3.063 0 40 JGAB CCOP(=O)(CC1OCC2(CO1)COC(CP(=O)(OCC)OCC)OC2)OCC 5663159 JQROVHQLJXBDEG-UHFFFAOYSA-N 460.397 3.251 0 40 JGAB CCOc1ccc(NC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6089925 CEDQEDXKBXXLLT-UHFFFAOYSA-N 469.563 3.279 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 6146366 DSPPAPYJGWNUCL-UHFFFAOYSA-N 486.477 3.452 0 40 JGAB COc1ccccc1NC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 6529321 FWTTUPWKDQNKBR-SFHVURJKSA-N 473.537 3.291 0 40 JGAB O=C(NCC(=O)N(c1ccc2c(c1)OCCO2)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 6550575 GPSQQLMZCYVXAK-XMMPIXPASA-N 493.516 3.207 0 40 JGAB COc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NS(=O)(=O)c4ccc(F)cc4)C[C@H]2C(=O)N3)cc1 8299360 BSKBSNXJJSKYMP-MBSDFSHPSA-N 495.532 3.015 0 40 JGAB biogenic,in-vitro O=C(OCC(=O)N1c2ccccc2NC(=O)C12CCCC2)C1CCN(C(=O)c2cccs2)CC1 8767965 UMKAPFRLNFMZJK-UHFFFAOYSA-N 481.574 3.442 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)o2)cs1 8776758 ZXBSIVCGKOPABI-UHFFFAOYSA-N 451.595 3.490 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 8901349 NEMPYGXCFXTTCB-NTCAYCPXSA-N 480.590 3.160 0 40 JGAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1 9203254 DGDSPMIFVGUGGL-UHFFFAOYSA-N 457.596 3.431 0 40 JGAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nnc(C)s1 9263992 PRFFAERLSARKAN-UHFFFAOYSA-N 451.965 3.023 0 40 JGAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 9306214 MWOUSDJVZRFCTM-NRFANRHFSA-N 491.573 3.171 0 40 JGAB Cc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 9405323 MGAVEZZDZKVAAH-UHFFFAOYSA-N 461.503 3.003 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1OC 9467501 RRNTUCZFXXVTLC-UHFFFAOYSA-N 484.530 3.206 0 40 JGAB CCN(C(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl)[C@H]1CCS(=O)(=O)C1 9493625 YYOZASWXOWRPEG-JTQLQIEISA-N 480.391 3.409 0 40 JGAB Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1 9519620 QBVIILYQMOBMKI-UHFFFAOYSA-N 453.564 3.293 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnnn1-c1ccc(Cl)cc1 9635152 OEYCLMBKPKNNCV-UHFFFAOYSA-N 451.339 3.158 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4cc(OC)ccc4OC)c3C)ns2)c1 9638479 NXFHBFBHPYXEQH-UHFFFAOYSA-N 482.522 3.381 0 40 JGAB COc1cccc(C(=O)Nc2nc(-c3nnn(-c4cc(OC)ccc4OC)c3C)ns2)c1 9639023 ZPCXXJYUWOZACM-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1 9805492 OMGILEHBVWJWJD-NRFANRHFSA-N 480.590 3.168 0 40 JGAB CCn1c(COC(=O)Cc2sc(SC)nc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9834965 RWTWLRNUWYPWES-UHFFFAOYSA-N 468.626 3.079 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(C(C)C)cc2)n2nnnc2N1 10232362 PYBBKIQUBTVKGB-NRFANRHFSA-N 463.494 3.139 0 40 JGAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C(c1ccccc1)c1ccccc1)CC2 10705490 AMTTZFVWKITWMQ-UHFFFAOYSA-N 494.613 3.340 0 40 JGAB CCOc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCC2)cc1 11998699 RAWUTDHEYPPREC-QHCPKHFHSA-N 485.606 3.109 0 40 JGAB CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc(C)ccc21 12346152 PQPKSXLZTBVHER-VCGVYRDQSA-N 459.593 3.320 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=S)[nH]c2c1 12415884 BJGMCFDJUTUCSX-UHFFFAOYSA-N 480.590 3.201 0 40 JGAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 12542966 UCUKJGOAUBOFNR-HMMYKYKNSA-N 489.597 3.474 0 40 JGAB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC(N)=O)c3c(C)nn(-c4ccccc4)c3n2)cc1 12645609 GLXMKLFKEMZHCL-HNNXBMFYSA-N 473.489 3.145 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12754788 XRHAKHQZCNFGFV-UHFFFAOYSA-N 474.533 3.210 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 12760117 XNWCTYGNWVRYGI-UHFFFAOYSA-N 462.515 3.145 0 40 JGAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 12771897 KYHBWBZURQJBRP-INIZCTEOSA-N 457.490 3.148 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1 12881289 PZIAMFNITMZEKK-UHFFFAOYSA-N 488.569 3.370 0 40 JGAB O=C(NCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12972192 YJZHTBCOAQJDSW-UHFFFAOYSA-N 458.367 3.088 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13117478 NIYVMSVNLGVXRJ-GOSISDBHSA-N 474.633 3.463 0 40 JGAB COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 13145717 YJSQSIFRPUYAHG-UHFFFAOYSA-N 458.561 3.471 0 40 JGAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13505492 KPMJDVCTPGPZGX-DEOSSOPVSA-N 472.549 3.065 0 40 JGAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 13647620 MXDVFVOWBKZCLS-UHFFFAOYSA-N 466.987 3.122 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCCO2 14200804 FNGAHPQROUOVER-PXDATVDWSA-N 490.560 3.306 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14229033 CQFDXHFOHQCRKQ-MRXNPFEDSA-N 468.531 3.393 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1Cl 14390574 JTPIWXDDQYAGGG-UHFFFAOYSA-N 462.911 3.231 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3cc(C)cc(C)c3)CC2)cc1 15974874 KPPXLHVVJCUENM-LJQANCHMSA-N 457.596 3.156 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3ccc(C)cc3C)CC2)cc1 15987164 SLZRWNJAQKWSRK-LJQANCHMSA-N 457.596 3.156 0 40 JGAB O=C(O)c1cc(I)ccc1NC(=S)NC(=O)C(Cl)(Cl)Cl 16385310 PFYXFALYGQTHDS-UHFFFAOYSA-N 467.499 3.173 0 40 JGAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc(=O)c2cc1C 16738661 WABDKJASWQVJRW-CALCHBBNSA-N 470.547 3.460 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1 18006774 OLAPPMGLFCZPTA-UHFFFAOYSA-N 455.939 3.220 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 20047388 VFPBZNHICQUHPK-NRFANRHFSA-N 458.580 3.476 0 40 JGAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308273 ARWIAGHTCSGUHT-XMMPIXPASA-N 478.545 3.386 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(I)cc1 20488168 GPLAHDJYQGVYLJ-UHFFFAOYSA-N 480.287 3.134 0 40 JGAB O=C(NCc1ccc(N2CCOCC2)nc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 21521487 QLVBEZOOKMFDOJ-JOCHJYFZSA-N 458.562 3.240 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NCC(=O)NC(=O)NCCc2cccs2)c1 22811095 XXKHLHRSMUXWTP-UHFFFAOYSA-N 472.592 3.054 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1 22912724 ZRDNCVJWAUEHRN-UHFFFAOYSA-N 471.602 3.213 0 40 JGAB C[C@H](C(=O)N1[C@H](C)CCC[C@H]1C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22934535 RINIDQPTADUOFW-KZNAEPCWSA-N 470.536 3.319 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1 23967924 AJUDDEQQDVYIIH-VWLOTQADSA-N 479.602 3.315 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1 26113743 FXEGNBAENMGPPL-NRFANRHFSA-N 492.981 3.098 0 40 JGAB COc1ccc(CCN2C(=O)C[C@@H](N3CCc4[nH]c5ccc(F)cc5c4C3)C2=O)cc1OC 28899149 OZTXQGLSEDOIQZ-OAQYLSRUSA-N 451.498 3.053 0 40 JGAB O=C(CCc1nc(-c2ccncc2)no1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 31299542 JRPMNXKLBKTCFF-UHFFFAOYSA-N 466.851 3.480 0 40 JGAB C[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 32910043 DYERTLRUMZYKRO-MSOLQXFVSA-N 460.552 3.199 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)c1cccnc1 40051435 PDKVOWLDALABKS-AWEZNQCLSA-N 457.474 3.258 0 40 JGAB COc1ccc(-c2cc(NC(=O)COc3ccccc3C)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 41024699 PQQZDDXZNVLVKE-SFHVURJKSA-N 485.562 3.253 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccccc3F)co1)CC2 44900971 UWIPTTHVMDXIOD-UHFFFAOYSA-N 468.481 3.372 0 40 JGAB Cc1ccc(-n2ccn3c(S[C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1C 46047496 BAZIZFOLMQRGMR-INIZCTEOSA-N 477.546 3.388 0 40 JGAB CCOc1ccc(C[C@@H](CNC(=O)CCc2nc(-c3ccc(F)cc3)no2)C(=O)OC)cc1 48301826 KSRHOGJXWIFCMQ-SFHVURJKSA-N 455.486 3.355 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1OC 56946285 BFEIUUCIEORVLU-NRFANRHFSA-N 471.579 3.139 0 40 JGAB CC1CCN(C(=O)c2nnc3sc(-c4ccc(I)cc4)nn23)CC1 57354620 IYBSOZLGGQMSKX-UHFFFAOYSA-N 453.309 3.330 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1 57426524 JQQOXWCPRJCKQQ-UHFFFAOYSA-N 451.479 3.253 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 57607389 QIFIDCABFBJCPV-XMMPIXPASA-N 488.592 3.370 0 40 JGAB NS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)c1 62620868 KCSBSHUTYOBHFG-UHFFFAOYSA-N 499.390 3.425 0 40 JGAB CCOC(=O)c1sc2nc([C@@H](C)OC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)[nH]c(=O)c2c1C 71794579 MPWYWZPYFUXWDL-KGLIPLIRSA-N 499.545 3.136 0 40 JGAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1)c1ccc(F)cc1 101226528 APDMPGMVWQZZTG-UUTPTVJVSA-N 451.494 3.164 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@H]43)n2)cc1OC 101262537 YQTWGCMFIGPEKT-VXKWHMMOSA-N 488.504 3.126 0 40 JGAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)c1 138682079 IIZCWEWAYAKWJY-UHFFFAOYSA-N 484.505 3.331 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 223456972 ISTXXSGYTNFXGO-GOSISDBHSA-N 458.555 3.425 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223541056 SJILNVTUSZNPEK-LJQANCHMSA-N 467.591 3.014 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224078009 FBVCUDDDIZGSTB-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224107022 CUMPDEDQPOFRSR-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB COc1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1Cl 224654969 RBZIEBNLDVWHJF-UHFFFAOYSA-N 480.030 3.417 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(Br)cc1F 224893184 LDCZRRHHVPSYNL-UHFFFAOYSA-N 473.364 3.330 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225031482 ACEUUUBWGBTHFE-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1 225440709 YQLQDPCKWPQURN-NHCUHLMSSA-N 471.608 3.460 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1 225454033 LWXKISTXXZNGNH-OAQYLSRUSA-N 459.568 3.314 0 40 JGAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225472527 PJZVBKALJQJSNX-NRFANRHFSA-N 473.639 3.483 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)s2)cc1 225541664 LZLZRUUCPRQMRI-UHFFFAOYSA-N 494.982 3.140 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 226071986 HPKSGYDDZUXQDE-UHFFFAOYSA-N 456.564 3.321 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)COCc3nc4ccccc4n3C)CC2)cn1 257232073 GJIBEBRQGMAYOU-HSZRJFAPSA-N 490.608 3.122 0 40 JGAB Cc1cc(C)n(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1 257289058 PWUMPDQIADCGLJ-RUZDIDTESA-N 489.016 3.090 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260804077 QYEFLESJDZCMAF-HXUWFJFHSA-N 471.623 3.237 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260838551 SQQXEIKETLRQMU-LSDHHAIUSA-N 452.960 3.452 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260981972 OEKZBLUKKGTBFL-UGKGYDQZSA-N 459.612 3.175 0 40 JGAB CCN(Cc1ccccc1)C(=O)c1cn2c(nc1=O)[C@]1(CCN(C(=O)c3ccsc3)C1)CC2 306130246 IZXRTNZFDXDAEF-VWLOTQADSA-N 462.575 3.155 0 40 JGAB CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21 408572892 BNWMTNKCXWVOSO-UHFFFAOYSA-N 494.143 3.235 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1 408592836 MBTXUHOKVHIYED-JOCHJYFZSA-N 455.624 3.361 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1Cl 408598080 ZMAWMDJVOOTBOG-UHFFFAOYSA-N 492.041 3.488 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(C)cc1 408621916 QEAYMKJIIQWUHB-UHFFFAOYSA-N 479.558 3.493 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408658138 HTXLLDWTBPBELK-BSWISCRUSA-N 460.486 3.192 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408663022 NILKHTYLRFXKSK-FFZOFVMBSA-N 460.486 3.109 0 40 JGAB CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408684596 PFLUZNCBTHZIQE-RNJRSIKFSA-N 458.558 3.198 0 40 JGAB C[C@]1(c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)c2)NC(=O)NC1=O 512332956 DFANFFMUNQWOMI-DNOBIOAJSA-N 470.529 3.385 0 40 JGAB CCOC(=O)c1sc2nc(CN(C)C)nc(NCc3ccc(N4CCO[C@H](C)C4)nc3)c2c1C 515550924 XNMXASADKFFCAD-OAHLLOKOSA-N 484.626 3.470 0 40 JGAB COC(=O)c1ccc(CNC(=O)C[C@@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)o1 524731525 ASVPOIKNKOFGFC-INIZCTEOSA-N 491.452 3.445 0 40 JGAB biogenic O=C1CCCCN1CCCOc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1 585280264 LIZVBBYINMXJOZ-MHZLTWQESA-N 486.584 3.249 0 40 JGAB Cc1cc(C)c(C)c(OC[C@@]2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)c1 585282437 KBEVNOZEEAANHL-MHZLTWQESA-N 472.601 3.225 0 40 JGAB CC(=O)NCCCCCC(=O)N1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643275758 KUTLFSHYHFCIQN-UHFFFAOYSA-N 457.615 3.213 0 40 JGAB Cc1ccc([C@H](NC(=O)CNC(=O)c2ccc(F)cc2)c2cccc(S(C)(=O)=O)c2)cc1 1587120080 XGPRVHYZTBYJRE-QHCPKHFHSA-N 454.523 3.173 0 40 JGAB O=C(NC[C@@H](CO)C1CCCCC1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 1657652208 SAXNNIWEMHNMKV-SFHVURJKSA-N 450.605 3.248 0 40 JGAB Cn1cc(C(=O)N2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c(C(F)(F)F)n1 2037988383 CFEFAOGYJQLGAU-FQEVSTJZSA-N 454.424 3.006 0 40 JGAB COc1ccc(CNC(=O)[C@H](C(=O)c2ccc(Br)cc2)n2ccccc2=O)cc1 819346 IRONGURSBVZAMT-FQEVSTJZSA-N 455.308 3.360 0 40 JGAB C/C(NC1CCN(Cc2ccccc2)CC1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 1298225 DTACTYTXLNPNBY-LTGZKZEYSA-N 452.942 3.451 0 40 JGAB CCCCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)cc1)[C@H](NC(=O)c1ccc(C)cc1)C(=O)N2 2616107 NDUIRSJIMVVNFH-FPOVZHCZSA-N 494.979 3.192 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NC(=O)NCC(C)C)nc3c2)cc1 2652335 ABVJHSCHTKGCOO-UHFFFAOYSA-N 492.579 3.211 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCCc1ccccc1 2971494 DRSRTYUUFYSTGI-UHFFFAOYSA-N 472.570 3.160 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1 3283912 KQSLTXUUYUDAIT-UHFFFAOYSA-N 456.467 3.114 0 40 JGAB O=C1COc2ccc(C(=O)CSc3nnc4n(-c5ccccc5)c(=O)c5ccccc5n34)cc2N1 3323392 IZCRLSRUSVGTJG-UHFFFAOYSA-N 483.509 3.339 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)c1 3421446 JWGNQTBZUTWMMQ-NRFANRHFSA-N 450.322 3.128 0 40 JGAB Cc1c(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 3449363 VAUNQGBQPXOXMZ-QHCPKHFHSA-N 454.530 3.464 0 40 JGAB CN(Cc1ccc(Cl)s1)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 8920805 RLWHHSLXSLZYNW-UHFFFAOYSA-N 483.999 3.143 0 40 JGAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9124436 WNTIBEJAXRYBDP-UHFFFAOYSA-N 453.502 3.259 0 40 JGAB CCc1nc2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2nc1CC 9144653 YZHNKASTXHOPGJ-UHFFFAOYSA-N 468.579 3.336 0 40 JGAB Cc1ccc(CN(C)C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)o1 9156563 FLCFRTWXEZAAMD-UHFFFAOYSA-N 475.549 3.083 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9223156 KRILMJRIERSBSF-UHFFFAOYSA-N 491.635 3.206 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9283252 QGRSPZCURWMPPK-HKUYNNGSSA-N 485.631 3.292 0 40 JGAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1 9283573 GAKMJYXNIABNIO-CYBMUJFWSA-N 496.014 3.012 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1C[C@@H]1CCCO1)c1ccccc1 9512703 TYNZVCHNDKRGLX-WMZOPIPTSA-N 466.567 3.074 0 40 JGAB C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 9519116 AGJKJWKPOYYMLK-MRXNPFEDSA-N 494.393 3.364 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3ccc(F)cc3)c3ccccc32)CC1 9519864 UKRPDPLMKXODSB-UHFFFAOYSA-N 471.554 3.451 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9525844 MEOWHPRKQQOAIA-INIZCTEOSA-N 458.898 3.360 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(c2ccc(F)cc2)CCCC1 9591825 QQBOOBPDRIILCL-UHFFFAOYSA-N 462.543 3.306 0 40 JGAB COc1cc([C@@H](CC(=O)c2cccs2)SC[C@@H](NC(C)=O)C(=O)O)cc(OC)c1OC 9595334 RYISNKIURXQYKX-AUUYWEPGSA-N 467.565 3.411 0 40 JGAB O=C(CSc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9608601 SFSXWFKYIFGFER-UHFFFAOYSA-N 488.660 3.195 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1 9716082 BYMFCPXVUHUPEI-UHFFFAOYSA-N 457.530 3.465 0 40 JGAB C[C@H]1Oc2c(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cccc2[C@H]1C 9781007 KNHKSMNGXIDEIR-UONOGXRCSA-N 450.944 3.498 0 40 JGAB COc1ccc2c(COC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C(C)=O)cc3)cc(=O)oc2c1 9789439 DVZKXJCRWODEQI-JOCHJYFZSA-N 499.541 3.291 0 40 JGAB COc1ccc(CN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C2CC2)cc1 9888710 VDOROXDORMQATP-UHFFFAOYSA-N 492.557 3.470 0 40 JGAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc2c(c1)OCCO2 10059165 ICTWWGOFRSUOFB-SANMLTNESA-N 459.454 3.194 0 40 JGAB COc1ccc(CCNC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 10364201 ZMMXDEKPFSYXFZ-HNNXBMFYSA-N 454.976 3.179 0 40 JGAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N1CC(=O)Nc2ccccc21 10650531 PRCSOPJXTLNGOA-HNNXBMFYSA-N 462.481 3.421 0 40 JGAB Cn1c(Cl)cnc1COC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 11390930 CSNUTKRJGZXVSV-UHFFFAOYSA-N 465.881 3.236 0 40 JGAB CCc1cccc(-n2c(SCCS(=O)(=O)c3ccccc3)nnc2N2CCOCC2)c1 11541582 OQQOMAGSNXLHAY-UHFFFAOYSA-N 458.609 3.232 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)c(C)c1 11564521 IYNOVCZREWNEAK-UHFFFAOYSA-N 452.580 3.206 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498225 YZHXYLSRGNNZEV-GIRPNKPCSA-N 494.544 3.068 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c[nH]nc2-c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 12507143 ZWIAVAFUWIMHNJ-JOCHJYFZSA-N 476.489 3.113 0 40 JGAB COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)cc(OC)c2OC)cn1 12554547 QFKIBYKANTYBEZ-UHFFFAOYSA-N 461.471 3.300 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)CCc2ccccc2)c1 12596183 IPRLNLVZSGXUNQ-UHFFFAOYSA-N 458.628 3.040 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3cccc4cccnc34)cc2)C[C@@H](C)O1 12689474 BHRVIYFPTKVJDG-CALCHBBNSA-N 455.536 3.050 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12714549 JDEMWMAOTLIONT-FQEVSTJZSA-N 481.578 3.481 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 12915619 YPAKAAQYUFMJPD-QGZVFWFLSA-N 458.356 3.203 0 40 JGAB CC(=O)N[C@H](Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1 13084730 BHRMGSPWEZXQFQ-JOCHJYFZSA-N 456.974 3.380 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC[C@@H]3c3cccs3)CC2)c1 13108766 RMUXCEMTFBJXIN-HXUWFJFHSA-N 489.663 3.342 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCCC[C@@H]1c1nc2ccccc2s1 13110006 GJUXTROEDDVVOV-HXUWFJFHSA-N 460.559 3.422 0 40 JGAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13117978 ZNSYQUGNVKDVEG-QFIPXVFZSA-N 478.570 3.216 0 40 JGAB COc1cc(CO)c2c(OC)c(-c3c(OC)cc(C)c4c(OC)cc(=O)oc34)c(=O)oc2c1 13308702 PQHCPIZEGQBDDY-UHFFFAOYSA-N 454.431 3.402 0 40 JGAB biogenic Cc1cc(OCC(=O)N2CCC(C(=O)NCC(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3 13606808 HTPRBTSCHCKXIH-UHFFFAOYSA-N 454.567 3.370 0 40 JGAB COc1ccc(-c2coc3cc(OCC(=O)N4C[C@H](C)O[C@H](C)C4)ccc3c2=O)cc1OC 13654634 SQCSLGMDRHESCM-IYBDPMFKSA-N 453.491 3.492 0 40 JGAB biogenic COc1ccccc1N1CCN(C(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 13681220 CVRVWJZYFDBOBQ-QGZVFWFLSA-N 466.003 3.160 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccco1 14075064 SRHGXRDIGCSJCQ-JOCHJYFZSA-N 481.574 3.434 0 40 JGAB O=C([C@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14228560 SWMZYHATGDXRCA-OAQYLSRUSA-N 483.615 3.039 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccccc2)cc1 15303829 NOOGSSDHPGUPFA-CPNJWEJPSA-N 482.543 3.043 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 16694332 JPECZVFNRZAUDS-ATFGOMPUSA-N 491.639 3.403 0 40 JGAB CN(Cc1ccc(Br)s1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 18107701 DSGYQSYALLZLSH-UHFFFAOYSA-N 451.795 3.443 0 40 JGAB COC(=O)c1cc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 20016089 GZPHYKJPDDMZPD-GFCCVEGCSA-N 478.548 3.011 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557874 DCPSTKXIVLNYEL-DEOSSOPVSA-N 466.557 3.436 0 40 JGAB O=C1C[C@H](C(F)(F)F)N(C(=O)Cn2cnc3ccc(Br)cc3c2=O)c2ccccc2N1 22278461 STASNIYQAMAYLL-MRXNPFEDSA-N 495.255 3.465 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2ccc(N3CCCC3=O)cc2)CC1 22791826 OJWNLOFTLILCHA-UHFFFAOYSA-N 477.609 3.015 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1OC 23118241 VLBDJPNDLRLUGQ-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB C[C@@H](c1cccs1)N(C)CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 27554593 WMWUMJGMMHFRES-ZACQAIPSSA-N 451.614 3.178 0 40 JGAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1cc(=O)c2ccccc2o1 27745057 SQMCXJRTYHHDFI-UHFFFAOYSA-N 497.554 3.190 0 40 JGAB O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31810714 FWAPLQMGLBOHOU-DEOSSOPVSA-N 464.497 3.269 0 40 JGAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c(C)c1 32639990 LLBYXYGJTFERLB-HKUYNNGSSA-N 465.547 3.295 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)c(OC)c1 32859739 FUUQPDQCUMNICT-UHFFFAOYSA-N 464.518 3.405 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 32882822 SDUIYRQZVKDFPL-DYESRHJHSA-N 472.636 3.369 0 40 JGAB NC(=O)CCN(C(=O)CN1C(=O)[C@H](c2cccs2)N(Cc2ccccc2)C1=O)c1ccc(F)cc1 32925483 BKJBDVCPWDSEDQ-QHCPKHFHSA-N 494.548 3.301 0 40 JGAB COc1ccc2c(CC(=O)OCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)coc2c1 35828336 AQJITEICCJJFBW-KRWDZBQOSA-N 459.520 3.188 0 40 JGAB Cc1nn2c(nnc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40396028 JTYGRXBTOZTRPS-UHFFFAOYSA-N 460.881 3.217 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 48341128 NDEFSIJQRIGKLJ-MRXNPFEDSA-N 455.989 3.030 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 67218132 ILHZGBBGTVDTDN-UHFFFAOYSA-N 469.906 3.293 0 40 JGAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)nc23)c(C)c1 67255677 KGLJYTYGMHWDEU-UHFFFAOYSA-N 463.519 3.069 0 40 JGAB COC(=O)[C@H](C(C)C)N1COc2ccc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)OC)cc2C1 72324086 ONVOONUWQNDRTA-GGAORHGYSA-N 484.549 3.047 0 40 JGAB biogenic CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1 96662932 ZPXBZQROMBWSJX-UHFFFAOYSA-N 479.027 3.110 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 100398787 LGVWVZTXOVQXJP-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB Cc1ccccc1NC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccoc3)c(=O)n12 107961918 ABORJFAXBDMMOZ-UKPUZETGSA-N 471.538 3.226 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222374893 MLHZFVQDIOULAD-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222412712 DRPKMNGMCOEMQU-IBGZPJMESA-N 459.612 3.048 0 40 JGAB CCOc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 223282910 COXRDWIMOYIEBL-UHFFFAOYSA-N 452.945 3.321 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224089624 XWZLXUHELNNFRK-IBGZPJMESA-N 489.613 3.110 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224366208 CIHAHVHDIZAWBA-QFIPXVFZSA-N 477.602 3.152 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1Br 224512355 PCIVIVMPZROCGN-UHFFFAOYSA-N 483.384 3.050 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(Br)cc1 224679744 JIDWOGANINQBKT-UHFFFAOYSA-N 473.364 3.330 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1cccc(C)c1 225123819 HVLIDINWINMXDE-UHFFFAOYSA-N 460.596 3.306 0 40 JGAB COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225194095 IOAPXKOHVFJCJC-GFCCVEGCSA-N 482.971 3.198 0 40 JGAB Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@H]4C3)c(O)nc2c1 253499018 KNIFUAJPFWFPFQ-SQJMNOBHSA-N 469.593 3.461 0 40 JGAB Cc1nonc1COc1ccccc1C(=O)N1CC[C@]2(C1)CN(c1cccc(F)c1)C(=O)O2 257242382 ICFCKDRKPOVORO-QHCPKHFHSA-N 452.442 3.338 0 40 JGAB C[C@H]1Cc2ccccc2N1CCCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 260836833 AACFUNXWDLVKCB-KRWDZBQOSA-N 465.566 3.469 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1Cl 408636665 SGYWAVCCGMNMGO-UHFFFAOYSA-N 456.948 3.071 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408655684 LTIREQDAZARIDB-CYBMUJFWSA-N 465.289 3.315 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)CC1=O 408663096 NNYBLUBBXIAKQM-OBQXAIPUSA-N 498.535 3.211 0 40 JGAB Cc1ccc(C)c(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3N=CNN32)c1 409369856 GLYONIUHFPJIEA-KRWDZBQOSA-N 470.327 3.259 0 40 JGAB COc1cc([C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2oc(C)cc(=O)c2O)ccc1O 604406040 ZCARHZXAKYHRKA-XUVXKRRUSA-N 470.566 3.271 0 40 JGAB biogenic COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccccc21 643565603 KAHDTOPNBAHXFE-UHFFFAOYSA-N 484.685 3.373 0 40 JGAB COc1cccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c1 1549168328 VANBVBTYMIVQBT-QHCPKHFHSA-N 461.562 3.160 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 639959 ZBKZEZLRRUIBRJ-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCC(F)(F)F)c1 2617933 LGSYIKGQYGZEEC-UHFFFAOYSA-N 494.875 3.009 0 40 JGAB O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2622447 KHAWWMDTNCFXEQ-UHFFFAOYSA-N 451.232 3.044 0 40 JGAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 3403821 QIMSVWXWQZCSJA-UHFFFAOYSA-N 474.502 3.374 0 40 JGAB CC1(C)O[C@@]2(C[C@@H]3[C@](O)(CC[C@]45C[C@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@H]1[C@]1(C)C=CC(=O)O1 5493369 RZQHFEXXMIKVIN-UYCVTYTOSA-N 456.491 3.156 0 40 JGAB CCc1ccc(N2C[C@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 8748952 SIPUUPAKGLLYJB-MRXNPFEDSA-N 458.356 3.428 0 40 JGAB Cc1ccc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1NC(=O)c1ccco1 8855552 FSDUINJQNQYJRH-HSZRJFAPSA-N 475.501 3.107 0 40 JGAB CC[C@H]1CCc2sc(C(=O)OCc3cc(=O)c4c(C)nn([C@@H]5CCS(=O)(=O)C5)c4[nH]3)cc2C1 8862427 RFBSQBXDEPAFSS-WMLDXEAASA-N 489.619 3.326 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 8880914 TYKGDQMUYZHLJS-UHFFFAOYSA-N 451.479 3.368 0 40 JGAB Cc1ccccc1-c1nnc(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1C 8983090 ZFJDYIPNLDVDMS-GFCCVEGCSA-N 463.485 3.443 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 9097227 HKFQUHHWYCHCEQ-UHFFFAOYSA-N 491.566 3.438 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccc(F)cc2)CC1 9120237 LFLIZKANEXRMHV-UHFFFAOYSA-N 462.591 3.250 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(C)n1C1CCCCC1 9223577 SFDNJQOFZJNBTD-UHFFFAOYSA-N 451.618 3.381 0 40 JGAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2)S(C)(=O)=O)cc1 9227487 LPEOYMXOXCOPTJ-UHFFFAOYSA-N 478.574 3.404 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C)cc1 9302356 CGLQEGZVSBSCAQ-GFCCVEGCSA-N 460.585 3.119 0 40 JGAB CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 9669996 XUAXTVVDKTZOLX-UHFFFAOYSA-N 472.636 3.277 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NC[C@@H]4CCCO4)nc3c2)cc1 9715724 DBHZSSXXLJUWTB-INIZCTEOSA-N 477.564 3.025 0 40 JGAB Nc1nc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc(Nc2ccccc2)n1 9862621 ZEQSEHMYLYCPOW-UHFFFAOYSA-N 451.490 3.193 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nncn1C1CC1 10023993 IJBAGXQZVLASPH-UHFFFAOYSA-N 479.628 3.306 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@@H](C)OC(=O)Cc4n[nH]c(=O)c5ccccc45)[nH]c(=O)c23)C1 10914238 LNNVNVOCFIJKBR-NWDGAFQWSA-N 450.520 3.193 0 40 JGAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCc2ccccc21 11411804 IZHBAJGLBRTQEY-INIZCTEOSA-N 460.527 3.135 0 40 JGAB COc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)cc1OC 11758531 TVPJIJFNTLAZLZ-UHFFFAOYSA-N 454.487 3.157 0 40 JGAB COc1ccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1OC 11917394 KELLBUKXYFSSAE-IBGZPJMESA-N 470.547 3.497 0 40 JGAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12415321 NOTNJPUHWAEHFC-UHFFFAOYSA-N 488.587 3.313 0 40 JGAB Cc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 12485803 KYFKGHFNVUKSIK-ZEQKJWHPSA-N 489.572 3.383 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1ccc(N(C)C)cc1 12554140 BMWJYFBJSJWDBL-INIZCTEOSA-N 484.578 3.418 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 12667141 OLCSQXXZMYGKLW-HZPDHXFCSA-N 455.536 3.281 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)NCCc3ccc4c(c3)OCCO4)cc2)c1 12680415 HTKGVZXRXPNOFQ-UHFFFAOYSA-N 462.502 3.456 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCOCC2)cc1 12685012 YHWAICAXSIAXCD-AREMUKBSSA-N 498.583 3.257 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cn1cnc2ccccc2c1=O 12847852 AMQDMPBBFASIRG-UHFFFAOYSA-N 458.474 3.305 0 40 JGAB COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CC2)c(OC)c1 13030466 BIEUGJUJFJCGCB-RUZDIDTESA-N 479.581 3.343 0 40 JGAB CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13040198 OVPKWTIETJUVJL-UHFFFAOYSA-N 473.542 3.372 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3c(C)nc4cc5c(cc43)OCCO5)CC2)c(C)c1 13073823 FZMJLUSTXQDSRH-UHFFFAOYSA-N 470.595 3.005 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 13101813 RCAUYIXJYGVIED-QGZVFWFLSA-N 468.579 3.171 0 40 JGAB 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CCc1nn2c(=O)cc(CSc3nnc(C4CC4)n3-c3cccc(NC(C)=O)c3)nc2s1 23139733 XRWJDKXDDBESIF-UHFFFAOYSA-N 467.580 3.422 0 40 JGAB C[C@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181066 JDRJAQIHSACUQY-GBXCKJPGSA-N 462.619 3.433 0 40 JGAB Cc1cc(/C=C/C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c(C)n1-c1ccnn1C(C)C 32718808 PAUIJJJKSAMYSZ-ZUOHZXBZSA-N 474.627 3.079 0 40 JGAB O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCCc1ccc(OC(F)F)cc1 32745189 ULWWPLXRNVPKLT-UHFFFAOYSA-N 471.489 3.161 0 40 JGAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc2N1 32878689 VZSQYSQGXMFUPT-MBSDFSHPSA-N 486.450 3.076 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCC[C@@H](C(=O)NCC(C)C)C1 32924988 FBCJXIWRRYNTFQ-OAQYLSRUSA-N 471.623 3.098 0 40 JGAB CCCOc1ccc(C(=O)[C@H]2[C@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35980662 BUIIKNLRUVDFSL-KGVIQGDOSA-N 480.439 3.366 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 38170832 IIIFUUQZRONJLZ-UHFFFAOYSA-N 463.313 3.457 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2csc(-c3ccsc3)n2)cc1C 39983783 QFTRNGXNGPAZKK-IEBWSBKVSA-N 478.617 3.356 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccccc2Br)cc1)NCC(F)(F)F 44038297 OJFJJNHHGDDFMH-UHFFFAOYSA-N 451.264 3.471 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc(OC)c1 57492219 KSMQXPPUMMMYKU-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB CC(=O)N1CCc2cc(C(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)ccc21 61719893 VSQYEQSWRVIENE-UHFFFAOYSA-N 452.308 3.465 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc(OC)c1 67218422 DGMMYOSCYQBQKK-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)NCc1ccc(Cl)cc1 67219290 OMGYNDVUYVWSDA-UHFFFAOYSA-N 478.871 3.322 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1Cl 67673617 WPPBQQCZQUTYSY-UHFFFAOYSA-N 499.932 3.302 0 40 JGAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cc(-n2nnnc2C)ccc1F 68846369 SHIDFKCYXIINKQ-UHFFFAOYSA-N 476.715 3.335 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)Cn1c(=O)/c(=C/c2ccsc2)s/c1=C\C(=O)C(C)(C)C 95950521 QDAOGHHBYJYFIQ-HGPYMDEMSA-N 466.628 3.174 0 40 JGAB COc1cc(NC(=O)C2CCCCC2)c(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1OC 96585477 NZLPGRQYYALWGQ-IBGZPJMESA-N 459.587 3.159 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222417493 XGTWNBPKRSZJDC-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222739183 AZAWFBOCHCMAHZ-SFHVURJKSA-N 488.606 3.451 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223125466 YCZIZOWODNQWSO-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)NCCOc2cccc3ccccc23)Oc2ccc(Cl)cc21 223552999 IXUJERIUUFBMLZ-NRFANRHFSA-N 460.939 3.215 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)ccc21 225065283 QSQJLKAJTUSKNE-OAHLLOKOSA-N 480.011 3.434 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c(C)c1 225212659 SINRJLXBUICJQL-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB CSc1ccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1C(=O)N1CCCCC1 225263481 OYYQVTYCSVXBDI-MRXNPFEDSA-N 462.593 3.153 0 40 JGAB O=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccc(Br)cc21 225823298 LMVBBALFNBFORZ-UHFFFAOYSA-N 494.363 3.409 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225837127 WGVBRMOKDJHMSE-UHFFFAOYSA-N 478.596 3.402 0 40 JGAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1(NS(=O)(=O)Cc2ccc(F)cc2F)CC1 225928079 LWMMZMIRWRAWJS-UHFFFAOYSA-N 450.385 3.454 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3cc(C)ccc32)cc1 260848753 PNYSLBFMVNHRMG-XMMPIXPASA-N 484.549 3.458 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1OC 260902844 WVJHAHWWKJCNDH-CQSZACIVSA-N 493.607 3.454 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1cc(C(F)(F)F)ccc1Cl 408662018 WTTVBUQRNZANKW-ZDUSSCGKSA-N 483.830 3.034 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409096476 LEVFFLSAKZVJBJ-VOSMRYOYSA-N 482.005 3.463 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)sc2c1CCCC2 409146357 SMSWXKNOBFVVSZ-UHFFFAOYSA-N 496.607 3.226 0 40 JGAB Cc1cccc(OC[C@@]2(O)CN(Cc3ccc(OCCCn4cc(C)ccc4=O)cc3)CC[C@@H]2O)c1 585281191 GILDAUMUNHVMPC-YTMVLYRLSA-N 492.616 3.311 0 40 JGAB Cc1cc(C)c(C)c(OC[C@@]2(O)COCCN(CC3(O)CCN(c4ccccc4C)CC3)C2)c1 585283065 PGMJNFONNVECPP-NDEPHWFRSA-N 468.638 3.394 0 40 JGAB COc1ccc(C2(C(=O)N3CCO[C@@H](C(=O)Nc4ccc5nccnc5c4)C3)CCCC2)cc1 618016775 DEAPQPBEKKANRU-HSZRJFAPSA-N 460.534 3.316 0 40 JGAB CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCNC(=O)C3)cc2Cc2cccc(c2)C1 643579860 IIWWKFAROCPANC-UHFFFAOYSA-N 479.621 3.107 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(F)cc1F)C2 1549167963 SCAUHHGDOYYGMG-JOCHJYFZSA-N 467.516 3.430 0 40 JGAB Cc1ccc(-c2nn(CC(=O)Nc3ccccc3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C 891835 ZKCVEBQSWAIWEG-UHFFFAOYSA-N 476.558 3.261 0 40 JGAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NCCc1ccc(Cl)cc1Cl 3302400 BETUXMXZOSLZJC-UHFFFAOYSA-N 460.317 3.165 0 40 JGAB COc1cc(OC)cc(C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 3528537 DODDOBGFUQVVNJ-UHFFFAOYSA-N 486.528 3.031 0 40 JGAB Cc1cc(C)cc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1 4092040 DEKNEAMJHDOKMU-UHFFFAOYSA-N 488.544 3.495 0 40 JGAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O 4766383 VVLRQIWNIYIWPY-UHFFFAOYSA-N 454.958 3.496 0 40 JGAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)c1 6242552 UUVRFMFJIGIGME-SRKIZSPNSA-N 484.599 3.266 0 40 JGAB Nn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccccc1Cl 8646866 ZHCDAFJCQMRHCR-UHFFFAOYSA-N 461.338 3.277 0 40 JGAB Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)n1 8725933 KYPSLUNKHXUPMU-UHFFFAOYSA-N 460.556 3.354 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC 8916315 PNOQBPMRRNKYAQ-INIZCTEOSA-N 491.949 3.293 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC[C@H](C)c1ccccc1)c(=O)n2Cc1ccccc1 9224129 ZFLCFZXOEUFXBU-NRFANRHFSA-N 487.604 3.374 0 40 JGAB Cc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 9533907 PRUPIRBLWNKTKF-UHFFFAOYSA-N 461.559 3.154 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cnccn3)c2)cc1Br 9612782 BVSXNMZFRHTIMS-UHFFFAOYSA-N 463.313 3.301 0 40 JGAB O=C(N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1)c1ccccc1 9712810 ZRJSFPFNVWCGJS-NRFANRHFSA-N 483.615 3.142 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2CN2CCCC2)c1 9716516 AUJLIQRICZQVHD-UHFFFAOYSA-N 470.639 3.063 0 40 JGAB O=C(c1ccccc1)c1ccc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 9738982 QORYTMAFVMUYQE-XMMPIXPASA-N 456.498 3.184 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H]1CCOC1=O)n2-c1ccccc1OC 9794719 ULHDTDDNVCXYDO-HXUWFJFHSA-N 475.592 3.472 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(Oc2ccccc2)c1 9834916 WGOXUTXYXGOQKF-LJQANCHMSA-N 486.571 3.197 0 40 JGAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 10370391 VJGDLXKDAVTWBV-UHFFFAOYSA-N 463.512 3.250 0 40 JGAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(F)(F)F 11904201 RBXROTOHYNUHID-UHFFFAOYSA-N 498.888 3.235 0 40 JGAB OCCN(Cc1ccccc1)C[C@H](O)COc1ccc(Br)cc1Br 12420363 FKPYBUBDFOZNHQ-INIZCTEOSA-N 459.178 3.446 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 12528560 LKJVNMUZFRSIBN-UHFFFAOYSA-N 477.030 3.153 0 40 JGAB CCCn1c(CCC(=O)NCc2ccc(O)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12559862 ULJGRJNVNTVAGR-UHFFFAOYSA-N 470.595 3.185 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 12681480 QKXKCELWYPXCOY-UHFFFAOYSA-N 475.655 3.045 0 40 JGAB O=C(c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12730288 PCTBWCVQEJLLFO-UHFFFAOYSA-N 466.332 3.216 0 40 JGAB CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCCC1 12945160 FGEVSCJBBUYGCI-UHFFFAOYSA-N 478.442 3.009 0 40 JGAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12987036 PYACTLXGWWEYJX-UHFFFAOYSA-N 471.341 3.288 0 40 JGAB O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13004044 ILBNPDBASAAXCI-UHFFFAOYSA-N 461.540 3.151 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1cc(Cl)ccc1F 13040055 ZWOUEOXLXRQDEY-UHFFFAOYSA-N 465.978 3.303 0 40 JGAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13115893 ZUQSYUNMUKWWES-UHFFFAOYSA-N 493.014 3.139 0 40 JGAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1 13138172 HECYZSGWSJLAFD-UHFFFAOYSA-N 453.520 3.450 0 40 JGAB CC(C)[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503217 HNCIWLYDHVFECI-FQEVSTJZSA-N 484.018 3.179 0 40 JGAB CCN(CC(=O)NC(C)C)Cc1nc(O)c2cc(Br)cc(Br)c2n1 13598037 NNTFNPBPNRHFFO-UHFFFAOYSA-N 460.170 3.207 0 40 JGAB C[C@H]1Oc2ccccc2N(CCC(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)C1=O 14120267 GABCSZPPGMHQHC-GOSISDBHSA-N 457.958 3.067 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 15019839 UJXAHLAIENCBSG-WMZOPIPTSA-N 465.645 3.051 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1cc(C)n(C)c1C 15019849 YDOKLUUKNYVIOY-UHFFFAOYSA-N 461.613 3.195 0 40 JGAB Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 15743755 SANYOHXQHQFFIK-UHFFFAOYSA-N 456.486 3.316 0 40 JGAB COc1cccc(-c2nc(COC(=O)c3ccc(CN4C(=O)CNC4=O)cc3)cs2)c1OC 16133206 RLKYSVLMKBMVGO-UHFFFAOYSA-N 467.503 3.236 0 40 JGAB COc1ccc(CNC(=S)NCC(C)(C)CNC(=S)NCc2ccc(OC)cc2)cc1 16190838 MJQPTDOMHLZQJU-UHFFFAOYSA-N 460.669 3.358 0 40 JGAB Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 16401789 KRFZJGLUQAUXMH-UHFFFAOYSA-N 480.750 3.166 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 19502029 WJGZXCDXWQBGNK-MSZDEVHKSA-N 466.534 3.256 0 40 JGAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCCN1CCOCC1 20410969 BODUHVQGQAWZQY-UIOOFZCWSA-N 486.616 3.160 0 40 JGAB biogenic Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C 21373797 UPQLDMQPVXKTLK-OAQYLSRUSA-N 483.590 3.366 0 40 JGAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22323913 LLPIRFSOGFDWHK-UHFFFAOYSA-N 498.586 3.323 0 40 JGAB CC(C)(C)c1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 22655018 QZQCUNZAOWVSRY-UHFFFAOYSA-N 481.014 3.467 0 40 JGAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 23053475 SFESWNWJTNCWOD-GFCCVEGCSA-N 469.542 3.143 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)NCC(F)(F)F)n2CC 23647174 MWMZQALZOSFTLJ-GFCCVEGCSA-N 466.551 3.246 0 40 JGAB CON(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1 26388067 UPNBLYWCXJJZAE-UHFFFAOYSA-N 454.504 3.117 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)COc2ccccc2F)CC1 28693637 ZHLBOJTUVXFILS-KNQAVFIVSA-N 450.938 3.141 0 40 JGAB Cc1nc2c(C(=O)NCc3ccccn3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616470 CMALXRYXMIHNNM-LJQANCHMSA-N 461.547 3.091 0 40 JGAB COCCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33279731 HQHWWWVGCPJDBZ-UHFFFAOYSA-N 456.455 3.253 0 40 JGAB Oc1ccccc1-c1nc(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)no1 48354617 FXOHFRBIYXHZNK-UHFFFAOYSA-N 454.487 3.291 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 57292140 PFJHJWUSHLOSRQ-GOSISDBHSA-N 497.646 3.457 0 40 JGAB COc1cc(C(=O)Nc2ccc(N3CCSCC3)c(Cl)c2)cc(OC)c1OCC(N)=O 58166381 PVGUNINOJCEWEG-UHFFFAOYSA-N 465.959 3.027 0 40 JGAB C[C@@H](NC(=O)Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987114 PAUUBYXLVTYWBA-GOSISDBHSA-N 475.545 3.485 0 40 JGAB COc1ccc([C@H]2C=C(c3ccc(OC)c(OC)c3)Nc3nc(CCCO)nn32)c(OC)c1 100892619 XNIOUASRVPTDGB-LJQANCHMSA-N 452.511 3.293 0 40 JGAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc4sc(N(C)C)nc4s3)c2)CC1 108769084 MLMPQUDLQQFSNH-UHFFFAOYSA-N 479.653 3.002 0 40 JGAB COC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 118935457 FXARZJHBQCBXCK-VRHGLWERSA-N 450.572 3.407 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223438744 ZXXJVRDSHBDVLY-QFIPXVFZSA-N 491.629 3.477 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1NC(C)=O 223602465 QHLRTBXFRNUFQB-UHFFFAOYSA-N 458.540 3.480 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223794392 FFKSQEBRXNUQLH-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223794528 YRWPVUFHISLHNQ-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CSc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1C(=O)N1CCOCC1 224322498 AUBAIJKXEPGHJO-UHFFFAOYSA-N 455.001 3.055 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224369454 NVBIWOZBUIDYBI-OAQYLSRUSA-N 498.020 3.497 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225081656 MBIJFMDNGGTGON-JOCHJYFZSA-N 473.639 3.349 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2c(OC)cccc2OC)cc1 226009803 HDEWDELPPTXVQT-UHFFFAOYSA-N 498.601 3.262 0 40 JGAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)[C@H](c2ccc(OC(C)C)cc2)C1 257206878 BFGWGRJBJLOYRO-QHCPKHFHSA-N 467.566 3.479 0 40 JGAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)CN1CCCCCC1=O)[C@H]2Cc1ccccc1 257237286 HFVWXUDVEWWPPH-CPASSRBFSA-N 451.611 3.391 0 40 JGAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)c1 257326031 WVMOFDJIZDLTDV-FQEVSTJZSA-N 462.550 3.331 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1Cl 408591697 JYEQOJUBGFXXSV-UHFFFAOYSA-N 480.970 3.185 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2 408704164 KQFABZUFBHBFMC-UHFFFAOYSA-N 455.330 3.363 0 40 JGAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)O)c(I)c3)C2=O)cc1 409228055 SWWUOQLIDXOKMU-CXUHLZMHSA-N 492.269 3.156 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1 409410697 ZWXQDZXIOYZQBK-UHFFFAOYSA-N 486.521 3.465 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCn1ccnc1C 585281752 QSTFNFLUBKFEEP-HHHXNRCGSA-N 499.583 3.369 0 40 JGAB CCCn1cc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)cn1 643561269 DCUMQTAPTRVCRU-QFIPXVFZSA-N 495.668 3.302 0 40 JGAB Cc1ccc(NC(=O)N2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)cc1F 1772595233 FFJPYEJCKXLVRK-JOCHJYFZSA-N 452.530 3.201 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 902348 MQUONCDEIVQMQI-UHFFFAOYSA-N 474.564 3.261 0 40 JGAB O=C(NCCN1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 1413593 RYSXNYZTGDUHOA-DOTOQJQBSA-N 457.884 3.259 0 40 JGAB O=C(O)c1[nH]c2ccc(I)cc2c1CCN1C(=O)c2ccccc2C1=O 1508327 RHHFBEVIASYMKB-UHFFFAOYSA-N 460.227 3.309 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1Cl 2630214 GEKIHSKBEYGCCZ-FQEVSTJZSA-N 453.829 3.356 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(I)cc1 2649072 QFQHQNUSJSMLDY-QGZVFWFLSA-N 470.332 3.006 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 3302921 DUFKZXWOWQKSIU-HSZRJFAPSA-N 470.481 3.278 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3620611 FBPOCTWUGLHFNY-UHFFFAOYSA-N 462.955 3.261 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccc(F)c2)c(=O)n1CC(=O)N[C@@H]1CCCc2ccccc21 4489354 FLRPLYYTYKEHSB-XAWUXQFZSA-N 492.616 3.467 0 40 JGAB COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(OC)c1 8395986 HTVNHYYHXZIBDV-PXLXIMEGSA-N 497.573 3.098 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O 8634025 QUFWVVAAHWHSGD-FQEVSTJZSA-N 477.302 3.173 0 40 JGAB COc1ccc(OC)c(-c2csc(NC(=O)c3sccc3S(=O)(=O)N3CCOCC3)n2)c1 8724456 NQBFTAYLLVVMDN-UHFFFAOYSA-N 495.604 3.162 0 40 JGAB O=C(c1cccs1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 8848074 ZVXSXAQCHCETFC-OAQYLSRUSA-N 467.591 3.407 0 40 JGAB CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 8901942 YJKASTXDIVMKPG-UHFFFAOYSA-N 487.622 3.278 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)[C@H]2c2cccs2)cc1 8944448 DGWSAUUHBXOYJA-UZLBHIALSA-N 457.552 3.318 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(C(=O)c3ccco3)CC2)cs1 8987052 XUYGXUIVIFXRTF-MDZDMXLPSA-N 450.520 3.419 0 40 JGAB CCn1cc(C(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2C)c2ccccc21 9095915 RZRMCTFITNYTGE-FQEVSTJZSA-N 493.589 3.237 0 40 JGAB CCc1ccc(N2C[C@H](C(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3OC)CC2=O)cc1 9191104 IHTLMIBKNDHKMB-GOSISDBHSA-N 473.595 3.280 0 40 JGAB CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1 9263604 BGFBRQGUXAEBFW-UHFFFAOYSA-N 451.552 3.076 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)CC1 9288701 YCKRVMIRFYLCMP-QGZVFWFLSA-N 459.543 3.238 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccccc2)c1 9335304 RIWLVKVSQBCEBR-UHFFFAOYSA-N 480.575 3.218 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(Cc4ccccc4)s3)c2)C[C@H](C)O1 9415942 MZXVUUIEJCJZIL-HOTGVXAUSA-N 472.592 3.179 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)C1 9492691 QNWGBBRAAZTCEX-RTBURBONSA-N 459.587 3.455 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)sc2c1CC[C@H](C)C2 9633483 MFMRNHZCFQFBEA-HNNXBMFYSA-N 497.573 3.330 0 40 JGAB C[C@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccncc1 9713149 KZUASAPVSQCZDM-OXJNMPFZSA-N 465.579 3.385 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)c(=O)[nH]c1=O 9730446 RLGJJVXHCWCJKA-UHFFFAOYSA-N 472.549 3.107 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2Cl)ccc1F 9748693 TYXQBKXYJCAKCS-GOSISDBHSA-N 496.004 3.153 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1 9763351 TUJOLUYYLGOTOK-LJQANCHMSA-N 499.589 3.227 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(C)C 9955392 FNSSQANGZDZCGO-OAQYLSRUSA-N 473.526 3.073 0 40 JGAB O=C(NCCCOC1CCCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 11356307 VFHKUXXRFHPOPL-UHFFFAOYSA-N 459.406 3.359 0 40 JGAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NCCOC)CCCC4)n2)cc1 11917337 STVFQEDHUUUKKD-UHFFFAOYSA-N 480.590 3.364 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496798 GHCROGJSNHEZNU-IMIIHFCZSA-N 462.452 3.483 0 40 JGAB Cc1ccc(-c2noc(CCCSc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)n2)cc1F 12557810 MQHPJJBAMVGAPY-UHFFFAOYSA-N 491.614 3.240 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccc(F)c1 12578318 WMAXBGKSMKQGEL-NRFANRHFSA-N 492.523 3.144 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 12732992 HGWUOKXSGGHRIT-UHFFFAOYSA-N 471.469 3.335 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(C)c(C)c1 12778887 YACPEILJMWITAY-UHFFFAOYSA-N 464.609 3.454 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@H](c3ccco3)N3CCCCC3)C2)cc1 12789673 AWYLUUOBTCANIR-SIKLNZKXSA-N 475.611 3.032 0 40 JGAB CCCN(C(=O)c1ccc(OC(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12923965 UXKBUYLKRKESSX-UHFFFAOYSA-N 462.428 3.123 0 40 JGAB CCOC(=O)Cc1nnc(SCC(=O)N2CCC(c3ccccc3)=N2)n1Cc1ccccc1 12948722 WLBGFQROVCULPK-UHFFFAOYSA-N 463.563 3.161 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)s1)C1CC1 13109799 QXWCOSHSSHDOQM-UHFFFAOYSA-N 480.637 3.131 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 13117497 HKLPEGKBRONBHU-GOSISDBHSA-N 487.603 3.143 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501891 CCVMVEUSIGSZIH-QFIPXVFZSA-N 472.611 3.445 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CSc3ccc(Br)cc3C)C2=O)c1 14167633 DLASQEFOOJLAJZ-HXUWFJFHSA-N 478.368 3.357 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc2)CC1 14253767 UGLOHZCTYGVBEG-QGZVFWFLSA-N 488.562 3.062 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O 14412868 SGUPWDUABQBMRI-KRWDZBQOSA-N 461.584 3.408 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1 15019833 AQGOBTIPTUPVKD-UHFFFAOYSA-N 481.550 3.273 0 40 JGAB COc1ccc(-c2nn3c(SCC(=O)Nc4cc(Cl)ccc4OC)nnc3nc2O)cc1 15882042 LHGUOAREKLJOFP-UHFFFAOYSA-N 472.914 3.293 0 40 JGAB CSCC[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2[nH]1 16044903 RESSUOOYCSDXPK-HNAYVOBHSA-N 466.563 3.298 0 40 JGAB COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CN2CCN(c3ccccc3)CC2)cc1=O 16974721 URXHVECTKHWNOY-UHFFFAOYSA-N 468.504 3.096 0 40 JGAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N(C)C)cc3C)ccc2s1 20022665 UBXRXWZQZMXGFD-UHFFFAOYSA-N 462.549 3.264 0 40 JGAB Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(-c4ccccc4Br)nc3c12 20589086 FXWQJTGVLIGFNB-UHFFFAOYSA-N 455.360 3.458 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1ccccc1Cl)C2 20716226 OBNLVUMTKYJGON-AWEZNQCLSA-N 487.965 3.031 0 40 JGAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 21283055 FFRKVRBFNAWIGR-CQSZACIVSA-N 465.472 3.469 0 40 JGAB C[C@@H](NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22374685 JNNLPTMVISDRLT-MRXNPFEDSA-N 466.625 3.031 0 40 JGAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 23074751 RNHQGQBLOINEQZ-MRXNPFEDSA-N 475.467 3.178 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)n(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)cnc32)cc1 23126555 WJCWLWHPODQJSN-UHFFFAOYSA-N 467.411 3.462 0 40 JGAB Cc1csc(SCc2c(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)oc3ccccc23)n1 23989971 LJCGIHBVOFLRAY-MRXNPFEDSA-N 491.660 3.435 0 40 JGAB CCCN(CC1=C(C(=O)OCC)[C@H](c2ccco2)NC(=O)N1)Cc1nnc(-c2ccco2)o1 23990008 RCZXHIRGHIQOTL-IBGZPJMESA-N 455.471 3.006 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccccc2)CC1 24608358 YZLKAJOVSCZYLE-UHFFFAOYSA-N 476.042 3.226 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)CC1 26118847 GMEWAKMYWVPURB-UHFFFAOYSA-N 468.641 3.244 0 40 JGAB CCOc1ncccc1CNS(=O)(=O)c1cc(Br)ccc1Br 28041905 RHJOSQVCVLITML-UHFFFAOYSA-N 450.152 3.484 0 40 JGAB COc1ccc(NC(=O)CC[C@H]2N=C(O)N(CCc3c[nH]c4ccc(OC)cc34)C2=O)cc1 36576100 VEWHIHFKHWCJAS-OAQYLSRUSA-N 450.495 3.271 0 40 JGAB biogenic Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccccc4)CC3)nc2s1 41077559 VFEMMFHNYQKHGZ-UHFFFAOYSA-N 460.563 3.476 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O 46005196 OVPGVIHXEFOIIK-UHFFFAOYSA-N 452.854 3.192 0 40 JGAB O=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 62577321 MOQANLXVFLKEQF-FQEVSTJZSA-N 482.433 3.491 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 67317951 NRORPJXCHUFWBK-UHFFFAOYSA-N 473.508 3.417 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 71835119 RFRKYPQMTIBMQJ-ZWKOTPCHSA-N 466.925 3.011 0 40 JGAB O[C@H](COc1ccccc1)Cn1/c(=N/C[C@@H](O)COc2ccccc2)sc2ccccc21 100490209 OAHORWXWNJJTCJ-AVOUGSHESA-N 450.560 3.483 0 40 JGAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C)CC1 108994084 SHTDIQKIPYMVNA-UHFFFAOYSA-N 463.401 3.336 0 40 JGAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCC(C)C)CC3=O)cc2)cc1 138188648 BFMAEYTZMNXXIJ-GOSISDBHSA-N 453.539 3.228 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(I)cc1 224440443 APALTBXHGPFMSN-LBPRGKRZSA-N 474.320 3.093 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)Oc3cc(C)ccc32)cc1 224519172 PNYSLBFMVNHRMG-DEOSSOPVSA-N 484.549 3.458 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224646551 RMGDIYUFOVJTLZ-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1cccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(C)cc2)c1 225304707 IQFNFTAPZMPXIW-UHFFFAOYSA-N 464.594 3.411 0 40 JGAB COC(=O)c1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225554994 ZLDCCEDSVPFENM-OAHLLOKOSA-N 466.943 3.175 0 40 JGAB O=C(NCc1nc(-c2ccccc2)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225555999 IXRBDJAAVSCXII-INIZCTEOSA-N 460.943 3.107 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 225742453 SXSLVAIDKIAFJC-UHFFFAOYSA-N 460.577 3.075 0 40 JGAB CN(c1cccc(NC(=S)NCc2nc(-c3cccc(Cl)c3)no2)c1)S(C)(=O)=O 225833185 VHEKXTGYGIFXEP-UHFFFAOYSA-N 451.961 3.272 0 40 JGAB COC(=O)C1=C(C)N=c2sc(=Cc3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 254385627 NQGDJFZCBOBKLK-XMMPIXPASA-N 498.560 3.348 0 40 JGAB O=C(COc1ccc(Cl)cc1/C=c1\sc2ncnn2c1=O)Nc1ccccc1C(F)(F)F 256055631 NWVQGFBBMZELOA-PXNMLYILSA-N 480.855 3.388 0 40 JGAB COc1cc(Cl)cc2cc(C(=O)N3CCC4(CC3)C[C@H](N(C)C(C)=O)[C@@](C)(O)CO4)oc12 257218066 DBSLTIKNBZHKAS-UGKGYDQZSA-N 464.946 3.088 0 40 JGAB CCN(CC)S(=O)(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257262754 LMSMKMFETCKEPU-RXVVDRJESA-N 472.051 3.399 0 40 JGAB O=C(CN1C[C@@H](c2ccccc2)[C@@]2(CCCC(=O)N2)C1)Nc1ccc(N2CCOCC2)c(Cl)c1 257298987 ROEUVBUDMVFMSC-HFZDXXHNSA-N 483.012 3.253 0 40 JGAB C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 260951595 YNYORUFUDSXQKU-KGLIPLIRSA-N 492.541 3.141 0 40 JGAB Cc1ccc(-c2nnc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)o2)cc1 408714514 SMNVIIWBFNUUCI-UHFFFAOYSA-N 468.579 3.413 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1 409040867 INTNVPRYYPXCEG-WVWKGNOCSA-N 466.559 3.487 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 409349959 VJYLUZOGNINGIF-GFCCVEGCSA-N 473.942 3.389 0 40 JGAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)c1 585273916 SXIGIKXGEYGFDQ-UHFFFAOYSA-N 474.001 3.458 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccccc1)OCCO3 919416 DFEXAKLEJJDJOK-UHFFFAOYSA-N 463.515 3.085 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2)cc1 1235600 RTVRLXOBVVCSID-GOTSBHOMSA-N 465.527 3.365 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)N1CCCCC1 1327621 LRJBBGYPSALJPI-UHFFFAOYSA-N 488.635 3.306 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)C[C@@H]2N=C3c4ccccc4NC(=S)N3C2=O)CC1 2966981 DKTJSCVNDFDBOJ-SFHVURJKSA-N 467.982 3.055 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1 3289012 ZSJPZXATFUDBDG-SFHVURJKSA-N 471.984 3.175 0 40 JGAB Cc1ccc2nc3c(c(C(=O)O[C@H](C)C(=O)Nc4ccc(S(N)(=O)=O)cc4)c2c1)CCCC3 3523229 RBKIDWJWRXPJSW-OAHLLOKOSA-N 467.547 3.253 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1cccc(OC)c1 8438993 PJGDJEVGYPNDSE-GJISQHIDSA-N 497.576 3.339 0 40 JGAB Cc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)cc1 8687191 WPQYKGRYPWHHKF-VWLOTQADSA-N 462.575 3.175 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)(C)C)c1ccc(C)cc1 8994921 VBCAQWOAZQDRRE-QHCPKHFHSA-N 454.571 3.240 0 40 JGAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cnc(C)cn2)nc1C 9128717 BNXPRSBPEWEQRW-UHFFFAOYSA-N 454.508 3.117 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1 9216871 LYXNPHAXSOIASW-SFHVURJKSA-N 495.626 3.486 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1Br 9356422 KYMSMIMVXVNGGF-ZDUSSCGKSA-N 469.357 3.167 0 40 JGAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)c1 9412645 FQWXSEPKAXZPMX-HNNXBMFYSA-N 456.524 3.418 0 40 JGAB COc1ccc(CCNC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)cc1OC 9415061 ZSACJDUEYVNPHS-UHFFFAOYSA-N 467.526 3.399 0 40 JGAB Cc1ccc(NC(=O)CSCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c(C)c1 9464304 VDHPWQOFAOVTOM-UHFFFAOYSA-N 490.379 3.489 0 40 JGAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9477733 TUNXMKPDKVAEJY-JOCHJYFZSA-N 484.599 3.000 0 40 JGAB Cc1ccc(F)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9581206 HRJDWIWFLSLZJH-UHFFFAOYSA-N 461.559 3.398 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9909785 UAALFFRGOILOTG-UHFFFAOYSA-N 482.503 3.371 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCSc3ccccc32)CC1 9956459 GUNHVHPBQYJEBC-LJQANCHMSA-N 474.604 3.227 0 40 JGAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 10766011 GDTCYXHNRGBSEB-HNNXBMFYSA-N 457.504 3.226 0 40 JGAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 12040096 VGZZGICPHRJOLN-UHFFFAOYSA-N 465.940 3.041 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 12486904 DTJHMUMGAAFRHN-RDGATRHJSA-N 491.544 3.088 0 40 JGAB COc1ccccc1-n1c(C)nnc1SCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12557826 FBGSFIUZWFCVBZ-UHFFFAOYSA-N 478.578 3.183 0 40 JGAB O=C(COC(=O)COc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12599916 IYOFDVUKDCCZPV-UHFFFAOYSA-N 466.943 3.075 0 40 JGAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1OC 12811726 KPNAFGKONWGRHF-QFIPXVFZSA-N 480.348 3.436 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)s1)C1CC1 12983993 LRNZFPUXIDPXRI-UHFFFAOYSA-N 462.597 3.138 0 40 JGAB CC[C@H](C)NC(=O)CN1C(=O)N(CC(=O)N[C@H](C)CC)[C@@](CC)(c2ccc(Cl)cc2)C1=O 13015914 ZCWMBCPPYYSFAF-PXAQALGRSA-N 464.994 3.039 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C 13121040 ZJOGKACSOGAIAI-UHFFFAOYSA-N 493.655 3.385 0 40 JGAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 13163467 IGNRYTBYTGALEC-XGCWNURASA-N 493.560 3.180 0 40 JGAB Cc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13505448 VRLAUQKCRORJMO-DEOSSOPVSA-N 456.550 3.365 0 40 JGAB C[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O 13512169 LMCQTXGETVCEFF-KWINOFQJSA-N 486.116 3.165 0 40 JGAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14200776 NNVVZCNJEHGQAU-UHFFFAOYSA-N 453.520 3.066 0 40 JGAB CCc1sc(-c2nnc(COC(=O)c3ccc(OC)c(S(=O)(=O)NC4CC4)c3)o2)cc1C 14228948 KRBSOHKJEVJNLG-UHFFFAOYSA-N 477.564 3.475 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14241741 JQRFSTVTFGNAJU-INIZCTEOSA-N 482.961 3.358 0 40 JGAB O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 14344635 SIYXINLVFRIMDQ-UHFFFAOYSA-N 466.897 3.155 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)s1 15364107 BMHKHGWSGWCJKP-UHFFFAOYSA-N 455.410 3.059 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(CC)CC(=O)Nc2ccccc2OC)sc2c1CCC2 16588317 OIRBUOIUKSDGOX-UHFFFAOYSA-N 459.568 3.321 0 40 JGAB CC[C@]1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CCC(=O)NC1=O 16611464 AUNUCZKHIYCKAH-LJQANCHMSA-N 451.342 3.334 0 40 JGAB C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 16821375 RAWKWRBYDWBSEH-LPHOPBHVSA-N 462.641 3.441 0 40 JGAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(I)c1OC 19823931 UGXWGUZXBXCMFG-UHFFFAOYSA-N 484.294 3.353 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC 19856404 KYAIRSLADWTTMO-UHFFFAOYSA-N 498.557 3.253 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@@H](C)C[C@@H](C)C1 19925983 KAMPQKBUOPUWFG-HDICACEKSA-N 479.672 3.169 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(C)cc1 20674528 VRLXJTZEGHEUSK-LEWJYISDSA-N 454.958 3.177 0 40 JGAB COc1cc(C(=O)COC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)ccc1OC(F)F 21229728 VKGPTLAKHWOYPM-AWEZNQCLSA-N 456.829 3.476 0 40 JGAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2)cc1 22531160 IOOSGRALJSTBMN-UHFFFAOYSA-N 450.973 3.455 0 40 JGAB Clc1ccccc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(Cc2ccccc2)CC1 22929053 PJJGVADZDCPPLD-NFBKMPQASA-N 452.990 3.413 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1noc(-c2cccs2)n1 24127858 UNQQIWKQZLRSMD-UHFFFAOYSA-N 461.297 3.404 0 40 JGAB CC(=O)Oc1ccc(Br)cc1/C=c1/sc2nc(-c3ccc(C)cc3)nn2c1=O 27016585 YTIFMOZWCGXDCB-LICLKQGHSA-N 456.321 3.362 0 40 JGAB CCOC(=O)CN(CC(C)C)S(=O)(=O)c1cc(Br)ccc1Br 32916532 SDZINZUCGQFVBB-UHFFFAOYSA-N 457.184 3.421 0 40 JGAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(NS(C)(=O)=O)cc1 32926620 UQFCFLAKJIGWFM-HNNXBMFYSA-N 491.566 3.489 0 40 JGAB CCOC(=O)C1=C(CN(Cc2ccc(O)cc2)C2CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 32936859 VWMKMDFXXMQVBP-QHCPKHFHSA-N 451.523 3.237 0 40 JGAB COc1cc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc(OC)c1 32996043 JIZYTPONDUHYRK-UHFFFAOYSA-N 451.508 3.465 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)Oc2ccc(Cl)cc21 38854849 YZZOJCGLUXTTSD-FQEVSTJZSA-N 477.970 3.132 0 40 JGAB COc1cccc(O[C@@H]2C(=O)N(CC(C)(C)N3CCOCC3)[C@@H]2c2cc(OC)cc(OC)c2)c1 48235844 DILCZNGUEDBUDG-RPWUZVMVSA-N 470.566 3.154 0 40 JGAB COC(=O)c1ccccc1-n1ncc(N2CCc3c(cccc3NC(C)=O)C2)c(Cl)c1=O 59420679 VTIGUGXNVBXHIG-UHFFFAOYSA-N 452.898 3.194 0 40 JGAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12 67262628 AEIMTECBFVJUOB-UHFFFAOYSA-N 470.558 3.437 0 40 JGAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4)c3N)c(C)o2)cc(OC)c1OC 82117426 NMGCOLWCPURFJR-UHFFFAOYSA-N 482.472 3.289 0 40 JGAB COc1ccc([C@@H]2[C@@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CSc2nncs2)cc1 89439002 PPMGHUITAVXMEY-RTWAWAEBSA-N 465.560 3.469 0 40 JGAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 102807972 ADJLARZKYHIRQQ-OYRHEFFESA-N 469.582 3.374 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222939761 HUVWPVQOOKGCBB-IBGZPJMESA-N 486.421 3.313 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223082282 XBENWEWDTUYZGS-OAQYLSRUSA-N 473.639 3.258 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 223661260 PSWNPURFCVDRBM-UHFFFAOYSA-N 450.866 3.320 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223744163 KJZDOCSCNSAPQZ-SFHVURJKSA-N 480.030 3.276 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1cc(C)cc(C)c1 224110605 OBJRGRWYVTUIDZ-UHFFFAOYSA-N 460.596 3.224 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225209170 NQGBGMOLEZTCSC-KRWDZBQOSA-N 499.555 3.415 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225555440 NNXOWQLBDITOIW-VWLOTQADSA-N 493.629 3.147 0 40 JGAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559746 WOPUFUOEOGBMMA-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1CN1CCOCC1)C[C@H]2c1ccc(F)cc1 257225895 FIGWXDJKDSBGCW-RPLLCQBOSA-N 465.569 3.279 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260909241 FQULJJLEXLFZEK-VGSWGCGISA-N 495.592 3.453 0 40 JGAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cccc1OC 408530218 JRHMJJFLQUXOQD-WOJGMQOQSA-N 470.503 3.230 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@@H]21 408642079 NRUKUPQQKDFUQO-XICBGYMWSA-N 458.514 3.342 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408659436 SJJZGXNVAUMUTA-AWEZNQCLSA-N 478.332 3.231 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408671460 YDSIQXITTJCGSK-DDTVBTAGSA-N 454.567 3.349 0 40 JGAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC 409032366 IUGPZXQRGHIJDL-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(=O)O 409170424 VQELFQMVCMBBFO-CAOOACKPSA-N 476.894 3.487 0 40 JGAB O[C@@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585274352 JIFQFBCQUVNXAA-RUZDIDTESA-N 455.530 3.134 0 40 JGAB OC1(CN2CCOC[C@](O)(COc3ccc(F)c(Cl)c3)C2)CCN(c2ccccc2F)CC1 585281758 ANAIEISOSGOVLS-DEOSSOPVSA-N 482.955 3.092 0 40 JGAB COc1cc([C@@H](CC(=O)NC[C@@H](c2ccccc2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604405895 WPRXEMNFAKHWQI-UXHICEINSA-N 466.534 3.309 0 40 JGAB biogenic CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(F)ccc3F)CCO2)C1=O 643556104 IWUILRFHCGNGQF-VWLOTQADSA-N 458.505 3.440 0 40 JGAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN(C)C)Cc3ccccc31)N2Cc1nccs1 643577789 GCGXVWONYUDURG-YADHBBJMSA-N 469.655 3.213 0 40 JGAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNS(=O)(=O)c4ccc(F)cc4F)[C@@H](C)C[C@H]32)cc1 1775964426 SIYRDEINUPTNLM-CNWYBHPASA-N 478.561 3.368 0 40 JGAB biogenic,in-vitro COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1OC 656015 OSTOAKFDJJAXHT-UHFFFAOYSA-N 495.601 3.248 0 40 JGAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)OCC(=O)c1ccccc1 837200 GLJWNZVXXOFYDD-CVQXOBEKSA-N 451.478 3.305 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCCC[C@H]3C)o2)cc1 922239 DPLQQFFJVIVICC-OAHLLOKOSA-N 452.602 3.260 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 1795564 LURIDYPOICVSBV-QFIPXVFZSA-N 467.501 3.287 0 40 JGAB O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCCC1 3228471 KVSWXEFJZHIUNI-QFIPXVFZSA-N 474.554 3.060 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(F)cc1Cl 3433985 LEDNGCDHZCJVKN-CYBMUJFWSA-N 454.907 3.448 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 5706815 PGOQBJBMASKTEL-XZOQPEGZSA-N 462.502 3.042 0 40 JGAB CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1 6190788 QFNYUZSVIBNCBI-UHFFFAOYSA-N 469.542 3.050 0 40 JGAB COc1ccc(NC(=O)CC[C@@H]2N=C(O)N(CCc3c[nH]c4ccc(OC)cc34)C2=O)cc1 8765085 VEWHIHFKHWCJAS-NRFANRHFSA-N 450.495 3.271 0 40 JGAB biogenic CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C 8774536 CZXOAMHSAWHXQC-UHFFFAOYSA-N 475.567 3.113 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCCCC3)n2)s1 8985883 CETNICFYTZZUGC-UHFFFAOYSA-N 452.627 3.192 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1 8995017 SDTZQILHPHBTHH-XMMPIXPASA-N 472.561 3.318 0 40 JGAB COc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)[nH]c2c1 9284159 SECQORUQROYNFP-UHFFFAOYSA-N 460.581 3.477 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCCN1C(=O)c2ccccc2C1=O 9315653 PPLWYQMLXVBJFS-SDNWHVSQSA-N 482.558 3.104 0 40 JGAB O=C(Cn1nnc(-c2cccc(F)c2)n1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9349273 IGTSGFPPKTUELJ-UHFFFAOYSA-N 492.964 3.336 0 40 JGAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc(Br)c1OCC(N)=O 9516926 XUWXOHAZIFQNNT-HXUWFJFHSA-N 460.328 3.441 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21 9660685 GSUZCTKIYOFWNL-UHFFFAOYSA-N 492.919 3.075 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C[C@H]2CCCO2)cc1 9723521 JVASVEMMOXFKSQ-QGZVFWFLSA-N 480.550 3.033 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 9793758 NTRXABSWLGBAMJ-SFHVURJKSA-N 487.603 3.143 0 40 JGAB Cc1ccccc1-n1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1N1CCOCC1 9863611 XNSKZYZAXSVTDO-QFIPXVFZSA-N 479.606 3.105 0 40 JGAB Cc1c(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2C(C)C)c(=O)n(-c2ccccc2)n1C 9870140 ZPEYBNODCIKMHD-HXUWFJFHSA-N 477.590 3.224 0 40 JGAB CCn1c(CSc2nc(-c3ccccc3)n[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9884167 YFBVEOGTJICRGK-UHFFFAOYSA-N 484.607 3.155 0 40 JGAB NS(=O)(=O)Cc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 10706355 VXVBWLBEYONHKS-UHFFFAOYSA-N 466.588 3.378 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1OCC 11665891 ISHOIHPMMPRJCZ-UHFFFAOYSA-N 491.527 3.109 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12485814 FPJBETFKEONXJX-WIOPSUGQSA-N 475.545 3.075 0 40 JGAB CCCS(=O)(=O)Nc1cccc(C(=O)Nc2nc(C)c(-c3n[nH]c(=S)n3C)s2)c1 12544828 LROAKIZCEDEAKI-UHFFFAOYSA-N 452.587 3.314 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccccc1)c1ccccc1C 13028372 IVKMUUWURRVAAK-SANMLTNESA-N 471.561 3.272 0 40 JGAB CCOC(=O)C1=C(CSc2nnnn2-c2cc(C)ccc2OC)NC(=O)N[C@@H]1c1cccs1 13038693 MWDCSTIRYMAADX-GOSISDBHSA-N 486.579 3.004 0 40 JGAB O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13134915 BWIPRJQPJNKEHJ-UHFFFAOYSA-N 450.601 3.478 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1 13502791 JLCRWYJCZYDDHB-QFIPXVFZSA-N 469.563 3.076 0 40 JGAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc(OC)c1O 13567419 FNGZLTMVYCGNHI-ZDUSSCGKSA-N 457.483 3.398 0 40 JGAB C[C@@H]1Cc2cc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)ccc2N1S(C)(=O)=O 14119158 WIEICRXVZZJDPK-CQSZACIVSA-N 454.017 3.070 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3ccccc3N3CCOCC3)CC2=O)cc1Cl 14870522 OMNMDJQXYZMRAJ-OAHLLOKOSA-N 459.930 3.185 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cc(Cl)ccc1Cl 15153270 GYANCUWYHCQMAF-CYBMUJFWSA-N 487.361 3.198 0 40 JGAB Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3C)c(C)nc2c1 15859214 UKSBKBOWYNWECI-UHFFFAOYSA-N 468.970 3.415 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)cc1 16636102 ZYHDVXHQUDLKIF-OAQYLSRUSA-N 450.322 3.128 0 40 JGAB CCN(C(=O)c1cccc(OCc2csc(C)n2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 16708966 BNJYZHNOOMTKHS-UHFFFAOYSA-N 491.573 3.178 0 40 JGAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N 16756183 VPCXNRSFGSWONS-UHFFFAOYSA-N 457.556 3.286 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)c(C)n2n1 18085672 LNJKPYBCAJWFQG-UHFFFAOYSA-N 462.461 3.244 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1OC 20017402 RFVPPECGYMQGAK-UHFFFAOYSA-N 482.986 3.083 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(C)cc1 20674501 GEAHXCFOSQTKPA-NHCUHLMSSA-N 454.958 3.177 0 40 JGAB CCCn1c(CSc2nc3nc(C)cc(C)n3n2)nc2cc(S(=O)(=O)N(C)C)ccc21 21244766 AHEOTGWIKUFXRE-UHFFFAOYSA-N 459.601 3.043 0 40 JGAB CN(C)C(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 21611625 HRIYBBMVBVMFGI-UHFFFAOYSA-N 477.892 3.320 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Oc1ccc(Br)cc1 21675090 LTZLWKKYLKRMOR-UHFFFAOYSA-N 495.351 3.137 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1C 22227847 NCQDSCWNTDOSBN-UHFFFAOYSA-N 466.625 3.136 0 40 JGAB C[C@@H]1CN(C(C)(C)CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C[C@@H](C)O1 23181632 MKFZKWSLZFYTJB-IAGOWNOFSA-N 480.447 3.305 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1cc(Cl)ccc1-n1cncn1 23453892 UFHLDMVYIUZLNP-UHFFFAOYSA-N 473.718 3.422 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 24578337 DMGUCQZOBFLYJR-SFHVURJKSA-N 472.950 3.388 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCC3)CC2)c1 24612347 QYHCEJXMDDTROB-UHFFFAOYSA-N 469.607 3.412 0 40 JGAB O=C(OCc1nc(-c2ccc(F)cc2)no1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 25821537 ILHXMITZBGWQRP-CQSZACIVSA-N 451.501 3.081 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCc1ccccc1CS(=O)(=O)NC(C)C 26204368 MXJBFGSAFUNMGK-HSZRJFAPSA-N 455.580 3.095 0 40 JGAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC[C@H](c1ccco1)N1CCCC1 27333456 XBBZRDDEZAULFE-OAHLLOKOSA-N 458.609 3.253 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(F)cc3)cc2NC1=O 32772816 MLPJYSGEHMMXRS-IVZQSRNASA-N 495.532 3.299 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 32863093 IDDAZVQIFMWMJE-GOSISDBHSA-N 473.595 3.358 0 40 JGAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 32910119 LRSAMLUHEKLCPO-AUSIDOKSSA-N 483.565 3.344 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1 32958720 YWBNDXCEGGJCHL-UHFFFAOYSA-N 451.556 3.184 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)ncc2S1(=O)=O 33039620 OVNCVMFKFIQCTC-UHFFFAOYSA-N 484.559 3.174 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCC(=O)Nc4ccccc4)c3)C2=O)o1 33533114 SWQFJYSNXDVJJW-MOSHPQCFSA-N 475.457 3.177 0 40 JGAB COc1cc([C@@H]2Oc3ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3O[C@H]2CO)ccc1O 34944433 CRPGUMMYQABYES-QXWFJRNPSA-N 466.442 3.392 0 40 JGAB endogenous,in-man CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCNC(=O)/C=C/c2ccccc2)c1 36332837 CIINXCAZVATAJZ-NTCAYCPXSA-N 498.649 3.476 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCCc3cc(F)cc(F)c32)sc(C(=O)NC)c1C 36754101 PMZHIVXBRQFTJT-UHFFFAOYSA-N 451.495 3.262 0 40 JGAB Cc1nc(Nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc(-n2ccnc2)n1 38670585 YESUHVRKPTUWBI-UHFFFAOYSA-N 477.550 3.217 0 40 JGAB COc1cc(NC(=O)[C@H](C)Sc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc(OC)c1 46047668 XQDZJTOCGHPPAE-AWEZNQCLSA-N 481.534 3.025 0 40 JGAB COC(=O)/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C1=C(N=2)C(=C2SCCS2)CCC1 51329743 DIEHRRHWRLDGGE-UIRWJGRMSA-N 456.614 3.216 0 40 JGAB O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945800 PEVUQLZDSBYRSU-HSZRJFAPSA-N 468.573 3.405 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)c1c(F)cccc1Cl 56965555 XKBIWHQADOEHTN-UHFFFAOYSA-N 493.974 3.371 0 40 JGAB COc1ccc([C@H](CN2CCN(C)CC2)NC(=O)CCCc2nc(-c3ccc(F)cc3)no2)cc1 58178814 FDIPRFUNIWTRRI-QHCPKHFHSA-N 481.572 3.312 0 40 JGAB CNc1ccc(S(=O)(=O)NC)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 62602478 HHHPKLJQINBDRS-SFHVURJKSA-N 485.393 3.187 0 40 JGAB CC(=O)CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 62620747 QDVPXHKBFGAVRL-UHFFFAOYSA-N 498.523 3.139 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286974 LPLAHXXWZPVANB-HSZRJFAPSA-N 466.607 3.402 0 40 JGAB COc1cc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 96336052 HNCJITGISJTBAC-OFNKIYASSA-N 481.457 3.234 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223749114 PFNSODFEFTWIJD-LJQANCHMSA-N 497.617 3.087 0 40 JGAB C[C@@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 223845037 ALRCCPQYLWULLJ-QGZVFWFLSA-N 472.588 3.406 0 40 JGAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NCC(C)C)c1 224445804 VIIVMZZQGNJJFE-LJQANCHMSA-N 479.577 3.261 0 40 JGAB CN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(=O)(=O)c1ccccc1 224551668 YDTPVUDJVXEHKF-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB CCOc1cccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 224588331 KMCRBHVMRIIWEB-UHFFFAOYSA-N 452.945 3.321 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224663570 SJTCPOVMCXCHBF-LJQANCHMSA-N 477.602 3.315 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224715660 SALOVJRHWPWTIX-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)C2CCCCC2)c(C)c1 226042645 NZMREDPPRSVHRU-UHFFFAOYSA-N 479.672 3.270 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cccnc3)CCO2)cc(C)c1Cl 257203338 APOVKJPOYUQYJF-SANMLTNESA-N 488.028 3.375 0 40 JGAB Cc1cc(C)n(-c2cccc(C(=O)N3CCOC[C@]4(C3)CN(c3ccc(F)cc3)C(=O)O4)c2)n1 257268253 MKVRUKACWMYFLQ-VWLOTQADSA-N 464.497 3.496 0 40 JGAB CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCCCN2CCCC2=O)cc1 257278754 ODNHSEGYRFOMSZ-QFIPXVFZSA-N 456.583 3.348 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 260890357 CLSZPMABGZMJER-NRFANRHFSA-N 452.532 3.223 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1 408589385 FIHODNMFAIHITI-VWLOTQADSA-N 463.603 3.233 0 40 JGAB CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n21 409014646 NNWUPIJUXFORNA-INOOMSPWSA-N 492.597 3.214 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 409411373 HGRYBUDQXNHMNZ-UHFFFAOYSA-N 453.520 3.116 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 714390 ODFGILQSJSICTC-RHSMWYFYSA-N 466.275 3.172 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)NCc3ccccc3)o2)cc1 922231 NIONEEUFRALEMS-UHFFFAOYSA-N 460.581 3.176 0 40 JGAB CCOc1ccc(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC 1187916 GCVKREBDCQVTBZ-XNTDXEJSSA-N 464.259 3.160 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)sc(C)c1C 2453270 JPXBQLTVTVRGNQ-HJPBQFEGSA-N 493.585 3.200 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NC1CCCCC1 3317176 JHFLMPHRVQQQOY-UHFFFAOYSA-N 456.564 3.039 0 40 JGAB O=C(COc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 3323288 ZYBSXLKUFUVGNK-UHFFFAOYSA-N 454.523 3.405 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c34)CC2)cc1 3517562 OKHCGPRLFBAISV-UHFFFAOYSA-N 476.649 3.242 0 40 JGAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CSc1nc(N)cc(N)n1 6089668 JDMDWXDMIYOMRI-UHFFFAOYSA-N 488.595 3.483 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc2c1 6162905 ZFZSUMWTBMPPEW-RDPSFJRHSA-N 472.549 3.244 0 40 JGAB CC1=NN(c2nc(N)nc([C@H](C)Sc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)C(C)(C)C1 8665340 BFWTYKALWNZOJU-NSHDSACASA-N 470.024 3.281 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1Br 8826178 OWSKJUQSNZERAV-UHFFFAOYSA-N 475.386 3.043 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1Cl 8834799 BWSMKYSDTYQMCP-PZHBDVNGSA-N 482.989 3.387 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCCCC1 9095001 YAWCXVIZERBAQR-UHFFFAOYSA-N 471.623 3.449 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O 9166050 SKMDVYIUSMYINZ-BJLQDIEVSA-N 460.575 3.210 0 40 JGAB biogenic CCc1ccc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 9199731 JFJRMVFFOZPYPO-QGZVFWFLSA-N 484.603 3.424 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cncn3-c3ccc(F)cc3)cc2)C[C@H](C)O1 9223279 MXFYKTUFXFUQBA-HOTGVXAUSA-N 458.515 3.062 0 40 JGAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1C 9263811 GFCQRBVIYVEIFX-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB Cc1oc2cc(OCC(=O)N3CCN(c4ncccn4)CC3)ccc2c(=O)c1Oc1ccccc1 9337478 YEZKMKTZYJMOMN-UHFFFAOYSA-N 472.501 3.411 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)cc1C 9467423 KNLMFGKESFPXDD-UHFFFAOYSA-N 495.630 3.310 0 40 JGAB CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519697 BKJXXDHSPUXHKN-UHFFFAOYSA-N 483.590 3.465 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9712456 RHMNZDCPYWMPAZ-UHFFFAOYSA-N 488.569 3.337 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 9715583 IWUGVCXYFUHIBR-UHFFFAOYSA-N 486.015 3.017 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC)c(I)c2)C1=O 9720613 HIVFOZVQWYLQGY-JYRVWZFOSA-N 461.277 3.289 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]c1=O 9869123 NDDBMDSCFDLVGH-RTWAWAEBSA-N 467.614 3.107 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)C[C@@H](C)O1 9914240 XPESMAHDRQCXAJ-HZPDHXFCSA-N 472.592 3.179 0 40 JGAB C[C@@H](OC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 11722496 ITGDVNVTMWFQRO-YDAMNRCMSA-N 461.967 3.458 0 40 JGAB CCCCC(=O)N[C@](Nc1sc2c(c1C(=O)OCC)CCN(C)C2)(C(=O)OCC)C(F)(F)F 12419542 JQXNDUQXZAFKKC-FQEVSTJZSA-N 493.548 3.453 0 40 JGAB Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444333 OEJCHFHQQYBRGT-UHFFFAOYSA-N 461.432 3.062 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12486890 DTJHMUMGAAFRHN-DHLKQENFSA-N 491.544 3.088 0 40 JGAB C[C@H](OC(=O)c1c[nH]nc1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12556681 MZAZMLXZEXXPSQ-INIZCTEOSA-N 468.535 3.045 0 40 JGAB Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n(C)c1=O 12582561 BYAWPAUFERYRCY-UHFFFAOYSA-N 496.011 3.085 0 40 JGAB COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1nccn1C 12601790 BJSRNYDUTONRAK-DEOSSOPVSA-N 496.633 3.352 0 40 JGAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)n(C)n1 12601995 LREPOZAHJKTAOB-SCTDSRPQSA-N 472.636 3.314 0 40 JGAB biogenic,in-vitro COC[C@@H](C)n1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc2c1=O 12624481 DQXPZYUOBDAORI-OAHLLOKOSA-N 457.552 3.030 0 40 JGAB Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nc2c1 12627535 CEPMHURYSPZWRM-UHFFFAOYSA-N 482.990 3.289 0 40 JGAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1C 12709291 GMZYDFBATBCUQF-UMSFTDKQSA-N 487.597 3.222 0 40 JGAB O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc(Cl)cc1)Nc1ccc(F)cc1 12709413 QTUYFKNASVHMAT-MGBGTMOVSA-N 493.988 3.258 0 40 JGAB CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccccc3)cc2)s/c1=C\C(=O)C(C)(C)C 12738173 ODESTYDMDCFVJB-HKXGAFSWSA-N 462.615 3.328 0 40 JGAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12975189 BVOLMZUDLKCIDZ-OXHGWOFKSA-N 467.635 3.404 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N(C)C)cc1 13013909 UAXKMODAJBJIKR-XMMPIXPASA-N 467.591 3.206 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2)CC1 13038657 VEQPAJJLKXFEEY-FQEVSTJZSA-N 456.612 3.010 0 40 JGAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13059589 YMZZNCRMIFNXBT-INIZCTEOSA-N 456.486 3.314 0 40 JGAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(OCC(N)=O)c(OC)c1 13121126 SZWKEDVQQGRYQN-UHFFFAOYSA-N 468.337 3.357 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1 13121374 CIDUHWWHKYRWHF-UHFFFAOYSA-N 488.591 3.472 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13500444 XTPLUUSWOCTVHW-HSZRJFAPSA-N 478.553 3.379 0 40 JGAB CCOc1ccc([C@H](c2nnnn2C(C)(C)CC)N2CCN(C(=O)c3ccco3)CC2)cc1 13504141 WWJYUWAVQQTYHF-OAQYLSRUSA-N 452.559 3.357 0 40 JGAB O=C(CN1CCC(Nc2nc3c(c(=O)[nH]2)CCC3)CC1)NC(c1ccccc1)c1ccccc1 13564758 WUYUVCSASHOXHN-UHFFFAOYSA-N 457.578 3.041 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O 13686488 FGCRWDMGUYWGHO-JOCHJYFZSA-N 484.553 3.334 0 40 JGAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2C)[C@@H]1c1ccc(OC)c(OC)c1 14608125 XGNNWWODKKIZPH-OAQYLSRUSA-N 479.566 3.446 0 40 JGAB Cc1cccc(NC(=O)[C@H](C)n2nc(-c3ccc(C)c(S(N)(=O)=O)c3)c3c(c2=O)CCCC3)c1 15860629 WLPCFHZRWZLGNF-KRWDZBQOSA-N 480.590 3.253 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)c1 15881027 YXQGAXXCTLADGM-UHFFFAOYSA-N 455.492 3.000 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1nnc([C@@H](C)NC(=O)OC(C)(C)C)o1 15989817 LIMCISLQEQCOCJ-LLVKDONJSA-N 458.924 3.030 0 40 JGAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)C1 16093107 JWMSNXBAYNZJRF-SNVBAGLBSA-N 455.168 3.175 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 20456858 IOUJPQOMKJUOJL-DEOSSOPVSA-N 474.542 3.145 0 40 JGAB COc1cccc(CN(C)C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 21230830 XKTMASZYCCRJGM-UHFFFAOYSA-N 471.513 3.269 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2 22525068 IJGUPRKOBZXBSI-QWHCGFSZSA-N 452.573 3.082 0 40 JGAB O=C(CCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCCCO2 23817371 PQBSCQPIXQYAFF-UHFFFAOYSA-N 450.535 3.090 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 32116668 VTOBKKTYRYCDPR-UHFFFAOYSA-N 456.495 3.442 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@@H](O)CO[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 32814809 ALVKLYOVVFEFMC-SIKLNZKXSA-N 467.031 3.484 0 40 JGAB Cc1nc2ccccc2nc1COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 32876713 WHYAJCANEXALMY-IYBDPMFKSA-N 455.536 3.093 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)cc1 33002078 QYNWGIHVQJMNBV-UHFFFAOYSA-N 466.588 3.475 0 40 JGAB CC(C)(C)CC(=O)N[C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)NCCN1CCOCC1 35442595 LLAIRUJARUUXLC-YDNHHRFVSA-N 479.706 3.103 0 40 JGAB biogenic,in-vitro COc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 35843291 XHZAAVNLHZCGDE-FLFXDLLNSA-N 451.910 3.088 0 40 JGAB COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38188056 ZLOHVJMGDNZBLM-OALUTQOASA-N 469.929 3.438 0 40 JGAB Cc1ccc(Cn2c(=O)c3ccccc3n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c2=O)cc1 38487315 OHFROORLQVPSIP-UHFFFAOYSA-N 468.469 3.347 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)OC)cc3)nc3[nH]ncc3c2=O)cc1 51316481 UKYGJWHCRNFHGQ-UHFFFAOYSA-N 479.518 3.025 0 40 JGAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58176639 FPDSCHFNASQORX-UHFFFAOYSA-N 472.545 3.106 0 40 JGAB CCOc1cc(NC(=O)C(=O)N[C@@H](CC(=O)OC)c2ccc(Br)cc2)ccc1OC 84805075 DDVRQQFMUTZHOU-INIZCTEOSA-N 479.327 3.216 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cccc(N(C)C)c3)C2=O)cc(OC)c1OC 96398799 POMLKWMIDVWIGM-DEDYPNTBSA-N 485.562 3.245 0 40 JGAB CCOc1cc(/C=C2/N=C(c3cccc(OC(F)F)c3)OC2=O)ccc1OCC(=O)N(C)C 96634914 BTUVXKFANLFPBJ-LICLKQGHSA-N 460.433 3.498 0 40 JGAB CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(F)c(Cl)c1 97105718 YFBCATFNEXVZQY-SFHVURJKSA-N 459.952 3.351 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)c(OC)c1OC 102742637 GGNQMPXERRPSBP-FCQLSRHMSA-N 487.475 3.077 0 40 JGAB CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 219579604 XGZZHZMWIXFATA-DXJJFHJZSA-N 476.573 3.090 0 40 JGAB in-vitro CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1 222529238 IXCYOUHFSCTKSP-ZDUSSCGKSA-N 486.737 3.487 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222962251 LZBFXQDZYHNCFA-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1CCCN1CCOCC1 223176409 HWTZIDJNKQYBPY-DNQXCXABSA-N 462.623 3.021 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 224090409 BXEDUSAFMJJLRK-QHCPKHFHSA-N 458.624 3.473 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224117140 SHYKAWSZPQCNBH-FQEVSTJZSA-N 483.993 3.189 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 224191665 QLCGMQSUXMTXLK-INIZCTEOSA-N 450.557 3.136 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cccc(NC(C)=O)c1 224234641 RUEWCZYZINZILF-UHFFFAOYSA-N 459.568 3.400 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc(C(=O)OC)c1 224388805 XHJBAFCKKRBTRS-UHFFFAOYSA-N 480.564 3.377 0 40 JGAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224775182 FGAMVYLZRHHBLS-QGZVFWFLSA-N 450.004 3.407 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224965404 UWBKMMISWIQJQE-XMMPIXPASA-N 487.666 3.238 0 40 JGAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 225011360 ZUNBWKNFCKWTCV-QFIPXVFZSA-N 461.584 3.105 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225371064 QTCFDGAEZOKOCU-JOCHJYFZSA-N 489.638 3.103 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225461799 KTHCBDPOSDRXLR-SFHVURJKSA-N 480.030 3.356 0 40 JGAB Cc1n[nH]c(SCCNC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)n1 225863092 XQVWWQHVNMSCAI-UHFFFAOYSA-N 492.026 3.430 0 40 JGAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)SC[C@@H]2N1 257198638 FEXNMOZXUCJPAI-QLIFVNICSA-N 458.672 3.134 0 40 JGAB C[C@@]1(C2CCN(Cc3ccccc3OCC(=O)O)CC2)CN(Cc2ccccc2)C(=O)CO1 257218819 DENJCBPBUGDBPK-SANMLTNESA-N 452.551 3.180 0 40 JGAB CCOc1cc(CN2CCC[C@H](Cc3cncc(-c4nc(C)c[nH]4)n3)C2)ccc1OCC(=O)O 257224055 FADKKCULSCKHIQ-GOSISDBHSA-N 465.554 3.492 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCCn1ccnc1 257296440 RCWAIGREVGYTOO-SANMLTNESA-N 485.556 3.142 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 261048403 ZPPXARJGFIBVLA-OALUTQOASA-N 494.057 3.481 0 40 JGAB CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1 408614396 BSTXJSXVFHIJDI-OAHLLOKOSA-N 474.355 3.182 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2CC)c1 409353387 JZRCCTYXYRIRCF-UHFFFAOYSA-N 481.578 3.444 0 40 JGAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc3cccc4c3n(c1=O)CC4)c1cn(C)c3cccc(c13)N2 604404895 IPKLWEJXHBMSJY-JOCHJYFZSA-N 450.498 3.250 0 40 JGAB biogenic O=C(c1ccc2ccccc2n1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555032 ZLLZBCFKFNXCOW-MHZLTWQESA-N 459.546 3.368 0 40 JGAB O=C1N[C@@H](C(F)(F)F)CC[C@@H]1C(=O)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 1647856949 NLFRVWDNYCBWBR-FUHWJXTLSA-N 450.436 3.446 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1OC 869209 GSBSVAFFCHXUDV-HSZRJFAPSA-N 498.576 3.317 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 926204 WVSGMPVCRWEZOS-UHFFFAOYSA-N 481.560 3.477 0 40 JGAB COC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)cc1 1785986 MNQNTFWCFITUFC-UHFFFAOYSA-N 480.477 3.495 0 40 JGAB Cc1ccc(N2C(=O)[C@@H](C(=O)N3CCOCC3)[C@@H](c3ccc(N(C)C)cc3)C(C)(C)C2=O)cc1 2367815 GOKKDVQCOOJHDX-DHIUTWEWSA-N 463.578 3.219 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1 2619355 GRTYNXONJDPXJN-UHFFFAOYSA-N 475.571 3.400 0 40 JGAB Cc1ccc(F)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 3290615 ZOABENSTCKJBEL-UHFFFAOYSA-N 461.559 3.398 0 40 JGAB O=C(O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)CC1 3330926 HHRFLHIXEVSTDC-UHFFFAOYSA-N 457.939 3.454 0 40 JGAB O=c1ccn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 5618789 JJJNFNLUKYZAKI-DGWZTRNLSA-N 470.525 3.194 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)CC1 8733808 HABARDDGLVXUOG-UHFFFAOYSA-N 466.519 3.246 0 40 JGAB COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1 8983854 QTVLVTRCURQTLV-OAQYLSRUSA-N 487.556 3.425 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccccc2)cc1 9076110 LBWXMDZQZRGLJI-HXUWFJFHSA-N 453.564 3.252 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)C1=O 9165599 IANHAOCFDBOCIS-AREMUKBSSA-N 457.486 3.185 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccccn1)CC2 9341112 YVKPVUPRWSRFTH-AVRWGWEMSA-N 474.561 3.461 0 40 JGAB biogenic CCOc1cc2c(cc1CNC(=O)CN1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)O[C@@H](C)C2 9389564 BZAOIFOMFNLKEP-KRWDZBQOSA-N 495.576 3.104 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3cc4ccccc4o3)C1=O)O[C@@H](C)C2 9413835 YIIWMNJLUUKPEB-QWXGXRTQSA-N 477.517 3.238 0 40 JGAB CCCCn1c(COC(=O)c2cc(Cl)c3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 9724338 YSDOLKHQCYTJCR-UHFFFAOYSA-N 465.915 3.223 0 40 JGAB CCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 11078589 ZMWIVIBGTCDNOK-IBGZPJMESA-N 466.559 3.484 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)nc(OC)n1 12284791 NTTYZXXYBUCVEC-LFYBBSHMSA-N 458.471 3.086 0 40 JGAB Cc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12631580 XQUQMPVDOPHJMC-UHFFFAOYSA-N 479.602 3.334 0 40 JGAB CCN(CCNC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)c1cccc(C)c1 12634208 JVQRQEAOHBYEGS-UHFFFAOYSA-N 458.609 3.290 0 40 JGAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)cc1 12710127 RHZNYXMYWLFUSP-UMSFTDKQSA-N 487.597 3.303 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OCC)CC1 12905997 YXQXPOPIGCGVCL-UHFFFAOYSA-N 464.518 3.297 0 40 JGAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)c1 13012831 BMLMTZSYBGSQPT-RUZDIDTESA-N 485.650 3.004 0 40 JGAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@@H]1C 13042322 CWTPECPEFQSBQW-RZQQEMMASA-N 471.019 3.225 0 40 JGAB CNC(=O)c1ccc(CN(C)C(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 14121225 GDZWRDBVUVRKON-UHFFFAOYSA-N 492.557 3.173 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1 14360069 UVPKGULBJQJODU-SANMLTNESA-N 472.501 3.353 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OC 15591233 OVQOHBKPANITOY-UHFFFAOYSA-N 466.003 3.342 0 40 JGAB C[n+]1cn(CCCCCCn2cc([C@H](O)c3ccccc3)[n+](C)c2)cc1[C@H](O)c1ccccc1 16034885 AQXXFQBXCUDWBS-VSGBNLITSA-N 460.622 3.363 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)c1 18038816 PFXBYJRMMOACNQ-UHFFFAOYSA-N 484.578 3.250 0 40 JGAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12 19941530 DPVHVCVPZGHZSV-HSZRJFAPSA-N 487.564 3.079 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN(c2ccccc2)CC1)OCO3 20081039 YLGABHBEUBGOSU-VWLOTQADSA-N 499.575 3.270 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1ccc(Br)cc1 20495900 RSBOKEPCUJREMU-UHFFFAOYSA-N 477.402 3.086 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(OC)c(Cl)c4)ncn3n2)cc1 21027753 BFNLLESTVNBFLN-UHFFFAOYSA-N 453.886 3.257 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1 22247719 GUKSGGKLBNQZIW-SANMLTNESA-N 493.629 3.324 0 40 JGAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C1=O 22515248 CVBVWDDQKXOOON-MHZLTWQESA-N 472.545 3.078 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccccc2OC)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698163 JBDQJDQTJVUUTD-DEOSSOPVSA-N 481.549 3.376 0 40 JGAB CCOC(=O)C1CCN([C@H](c2ccncc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698339 HDPCYTZTJFYQDD-HSZRJFAPSA-N 451.523 3.263 0 40 JGAB O=C(CN1CCOCC1)Nc1cccc(-c2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c1 23956620 NDJCMTKOZUPCMF-UHFFFAOYSA-N 465.579 3.312 0 40 JGAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1 33553166 PNNGYJQGHOAGEM-UHFFFAOYSA-N 495.605 3.389 0 40 JGAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)NCCCc4ccccc4)N=C3O)CCOCC2)cc1 36569586 OCYQFFCXBXOORT-XMMPIXPASA-N 493.604 3.397 0 40 JGAB biogenic COc1ccccc1N1CCN([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 62667487 AEWJTMQCQQZQHI-HXUWFJFHSA-N 486.638 3.019 0 40 JGAB Cc1ccccc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)CC1 67262447 FEIBFOWQPDWGQX-UHFFFAOYSA-N 459.525 3.349 0 40 JGAB CCCn1cc(C(=O)N2CCC[C@H](C)C2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337810 XMSKLMBIYDZTGH-SFHVURJKSA-N 494.061 3.330 0 40 JGAB COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)c(C)cc2OC)[C@H](C)C1 95946425 CXEAOSABQVOINB-LJQANCHMSA-N 496.651 3.021 0 40 JGAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)N(C)C)cc1 222755787 IZWMFJNSIRGFAS-ZDUSSCGKSA-N 453.358 3.056 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223059824 CSBKXWIDVUPVGR-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223101873 XGSQTANXSDFMJL-RTBURBONSA-N 477.602 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC(C)C 223567435 KTSCWRRMAHWNRF-UHFFFAOYSA-N 473.595 3.189 0 40 JGAB Cc1cccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1C 223924415 GPWATPBGXJRGDS-UHFFFAOYSA-N 496.585 3.465 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)s2)cc1 224210054 JLKWDNSOTNEWBK-ZDUSSCGKSA-N 462.553 3.016 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224239572 HOSLQYKFRCEEMT-QFIPXVFZSA-N 473.639 3.267 0 40 JGAB CCc1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224398876 PECPAPDJRNEFNV-LJQANCHMSA-N 460.596 3.386 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 224778001 BJVJMZAOSKLRJV-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224988093 KQBIDCLKPUAWCD-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 225203473 LNEWUPFXRVUZQG-OAQYLSRUSA-N 480.030 3.440 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@H](CC(=O)O)c1ccc(F)cc1 225230502 ZVKKPJQEQIXJGY-QGZVFWFLSA-N 481.571 3.121 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccs1 245236919 WTGFPVYQFNVVAD-FVEPHJRRSA-N 490.628 3.080 0 40 JGAB CC1CCN(CC(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)CC1 257235317 GXIDASFDPBXRIR-UHFFFAOYSA-N 492.060 3.308 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260717076 FHSJIIPLAZKIIC-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 260899740 PVNAONPIPNRSHE-GFCCVEGCSA-N 453.973 3.355 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)c1 408635725 HUEUCQHLUNXMSB-UHFFFAOYSA-N 466.865 3.301 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654276 GDFHFDUMXKLVNP-OHUKFJGISA-N 465.333 3.307 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 408926061 NUALOCHDXSIPPK-UHFFFAOYSA-N 491.566 3.340 0 40 JGAB COC(=O)C(=Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(Br)c1)C(=O)OC 409073553 QCVQWQWJTIWLJN-UHFFFAOYSA-N 469.309 3.255 0 40 JGAB O=C(CCc1nc(O)c2c3c(sc2n1)CCC3)NCc1cccc(C(=O)NC[C@@H]2CCCO2)c1 518727798 BWNBZLIEEBCKOX-KRWDZBQOSA-N 480.590 3.043 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CC[C@H]2N=C3c4ccccc4NC(=S)N3C2=O)CC1 585148692 HUTHKNSCILMOGF-LJQANCHMSA-N 482.009 3.445 0 40 JGAB CCOc1cc(CN(C)C[C@@H](O)Cn2ccc3ccccc32)ccc1OCCN1CCOCC1 585271612 GGZWVRCLXCEVDQ-XMMPIXPASA-N 467.610 3.244 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]13)CC2 604418526 JZBYTDYHGBBGSP-AREMUKBSSA-N 483.524 3.404 0 40 JGAB biogenic CCS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 702149 DGQFXHFGUBPDKM-UHFFFAOYSA-N 450.351 3.364 0 40 JGAB COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@H]2CO)ccc1O 3022618 GCUMQFLUDKFIJH-BFMBIBTESA-N 466.442 3.392 0 40 JGAB C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cccc(Cl)c4)cn1c23 3426265 NMZKWWRUVIHJFC-OAHLLOKOSA-N 484.959 3.429 0 40 JGAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccc(C(=O)O)c4)c(=O)n2C3)cc1 4236138 XTUKLPLHFZSTPJ-OXJNMPFZSA-N 487.512 3.067 0 40 JGAB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4)ccc(=O)n2C3)cc1 4258800 HXDWRDXLBFEEST-AZUAARDMSA-N 463.559 3.282 0 40 JGAB biogenic,in-vitro CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccco1 4411388 QCPJIXMTGFETAH-FQEVSTJZSA-N 497.577 3.263 0 40 JGAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6501492 XBGUGTJHTFWDFW-OAHLLOKOSA-N 466.007 3.455 0 40 JGAB CNc1nc2ccn(C)c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c-2n1 6744958 HAIJSTYZBPUVSG-UHFFFAOYSA-N 468.149 3.446 0 40 JGAB biogenic,in-vitro CCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cccc(C)c32)cc1 8843749 FBXRUHMIUKOBJF-HSZRJFAPSA-N 452.536 3.096 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)OCc1ccccc1 9060780 MWUKFNMFKHTZBE-ZWKOTPCHSA-N 450.969 3.158 0 40 JGAB O=C(CSc1nccn1Cc1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9219698 RKIUWHDCLVZGIV-WOJGMQOQSA-N 482.631 3.168 0 40 JGAB O=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)N1CCOCC1 9284281 FDOMFLKDYIGDFU-UHFFFAOYSA-N 460.353 3.099 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9336636 KLCZGKJLEPAINM-VWLOTQADSA-N 492.557 3.198 0 40 JGAB COc1cc(/C=C/C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc(OC)c1OC 9633284 WKRBWDYFUOSINS-ZHACJKMWSA-N 454.479 3.033 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCCCC2)cc1 9638290 AIDUBROUYXHYPL-KRWDZBQOSA-N 459.568 3.144 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1 9665590 HFVSHOZQOILKQA-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)c(OC)c2)c1 9905555 AIHZFSTZNGYWHI-NRFANRHFSA-N 451.483 3.240 0 40 JGAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cc(C)n2)c(OC)c1 10255008 UVAOLBPCWLXGCC-UHFFFAOYSA-N 470.551 3.212 0 40 JGAB CCOc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCC2)cc1 11998694 RAWUTDHEYPPREC-HSZRJFAPSA-N 485.606 3.109 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F 12520794 BPYAXBIDYUXJDF-NRFANRHFSA-N 474.533 3.392 0 40 JGAB CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21 12538422 LERMDJKLMLIQQB-CHWSQXEVSA-N 450.561 3.201 0 40 JGAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)o1 12925204 CGZMYQDATBBQTO-ZDUSSCGKSA-N 450.542 3.444 0 40 JGAB CCOc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 12993999 MLQFMZCKHQECOI-UHFFFAOYSA-N 468.959 3.332 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccn4)cs3)c2)C[C@@H](C)O1 13110199 UMRHIGBLYHKDNT-GASCZTMLSA-N 458.565 3.255 0 40 JGAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 13127605 UUGLCSDBIGFTDJ-HFJWLAOPSA-N 475.501 3.335 0 40 JGAB CCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 13140336 DNLUVDNVYYDIAJ-HNNXBMFYSA-N 458.561 3.156 0 40 JGAB CC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13496005 NYMHKNFWXYCVCZ-XMMPIXPASA-N 460.582 3.401 0 40 JGAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508547 DRKAMNHRFWUENV-DEOSSOPVSA-N 461.522 3.178 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@H]1COc2ccccc2O1 13564429 RQOSSRWZTUGGCZ-PKTZIBPZSA-N 484.936 3.342 0 40 JGAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1 13663030 VFBCSUBNWLUAPY-UHFFFAOYSA-N 478.574 3.262 0 40 JGAB CC[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713905 IHIRFXIPTJFYSB-NOENIZQJSA-N 455.624 3.397 0 40 JGAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716642 QBJGZRRJJHOQSK-HXUWFJFHSA-N 476.551 3.060 0 40 JGAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13749277 JUMCWXATNOIGLB-FUDKSRODSA-N 474.469 3.453 0 40 JGAB CCN(c1ccc(C(=O)CN2C(=O)[C@@H](C)N(c3ccc(Cl)cc3)C2=O)cc1)S(C)(=O)=O 14196964 AUEYQWWDDCPWMJ-CQSZACIVSA-N 463.943 3.166 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 14696678 HFLKXGGXPOUIFM-UHFFFAOYSA-N 479.986 3.090 0 40 JGAB Cc1ccccc1CN1C(=O)[C@]2(c3ccccc31)N(c1cccc(F)c1)C(=O)CS2(=O)=O 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3.422 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1OC[C@H]1CCCO1 21843393 RKCUGEIGCLDPKM-QGZVFWFLSA-N 454.508 3.088 0 40 JGAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@@H](C(F)(F)F)C1 21961116 JDTNAFANKWRBNJ-KWEXZYJESA-N 450.548 3.499 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1 23935083 CFDLUIMDXZYDBZ-QFIPXVFZSA-N 453.926 3.244 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 24756548 KEPYPEQRKFCLKX-SDQWYYNMSA-N 472.545 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(c2cccc(Cl)c2)CC1 32764383 XWSDISRYDKKIHT-UHFFFAOYSA-N 450.944 3.040 0 40 JGAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)N3CCC[C@@H](CNS(C)(=O)=O)C3)cc2)o1 32916054 WOLRWNPTKYYXGZ-KRWDZBQOSA-N 454.552 3.113 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)C1=O)N1CCCCC1 33752518 GBPUECBUGAZXFW-JYRVWZFOSA-N 470.301 3.112 0 40 JGAB Cc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)cc1 38652285 IYTBKJCKSCSZPH-UHFFFAOYSA-N 454.442 3.492 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)C2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 61720056 GAXCPQSXDNGSQV-UHFFFAOYSA-N 454.552 3.404 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCC(CCN2CCOCC2)CC1 62606419 KVCITVUSHFOUMV-UHFFFAOYSA-N 498.089 3.479 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2nc(N3CCC(Cc4ccccc4)CC3)ccc2=O)c1 71285558 WVGGYEOXMIQEKD-UHFFFAOYSA-N 459.550 3.300 0 40 JGAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1)n2C 100821001 KSYKDZZTPGGDFI-KGHZBTQCSA-N 487.603 3.188 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6C(C)(C)[C@H]45)[C@@H]3C2=O)c1 101175272 BDISPWOVMPBCEX-ZGOPYKFNSA-N 483.615 3.003 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N[C@H](C)c3ccccc3)CC2)cc1 101463891 PZBYXDILHXZJGB-SJBKTWHCSA-N 471.623 3.073 0 40 JGAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc(N2CCCCC2)cc1 105652726 NCOPKDPCKCZNKR-USNOLKROSA-N 455.555 3.111 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222466273 IHYJICHXUJXDDJ-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223068244 UDUZFSPSRRZICG-KJNZLNQQSA-N 474.001 3.313 0 40 JGAB COc1cccc(N(CCCC(=O)NCCCN2c3ccccc3C[C@@H]2C)S(C)(=O)=O)c1 223161885 UZMZQKDLPXXFKL-IBGZPJMESA-N 459.612 3.199 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223697408 IJDDBDGAVVTSMN-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCOc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1 225063179 VETZUGBWRFSETN-UHFFFAOYSA-N 463.581 3.184 0 40 JGAB C[C@H](C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225292515 JJGLHXJGIKLFIZ-OAHLLOKOSA-N 465.522 3.384 0 40 JGAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1)N1CCOCC1 225579440 SOTAOMQAYDMECM-UHFFFAOYSA-N 458.942 3.265 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCN2c3ccccc3C[C@@H]2C)s1 225636811 JSVCFOULILRZDZ-INIZCTEOSA-N 471.608 3.218 0 40 JGAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1 257309959 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CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O 409201566 MOWIJAPJXXIVJI-UXYFDLPDSA-N 486.340 3.379 0 40 JGAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)cc1 409330598 KYFRGQBLMIGVRY-YBFXNURJSA-N 453.520 3.349 0 40 JGAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1C 409331254 NBISWUGAQDJNFE-UHFFFAOYSA-N 453.568 3.355 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2OC)cc1 409391019 XIRZNVVZBOYFEF-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OC 585271688 JFFBEOANRYPPRA-MHZLTWQESA-N 499.583 3.315 0 40 JGAB CC(C)C[C@H]1NC(=O)C2(CC=CC[C@H]3COCC[C@H]3NC1=O)CCN(C(=O)N1CCCCC1)CC2 2037819031 MPCOIPSMAGALQW-YTFSRNRJSA-N 488.673 3.077 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 2037905454 JZTUSYXSHWIBPN-MHZLTWQESA-N 483.584 3.300 0 40 JGAB COc1ccc(OC)c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c1 631433 ARXFWGAIZJFKON-JAORQVBISA-N 484.599 3.266 0 40 JGAB CC(C)(C)n1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 1373733 GNVZGLMULXMBNF-UHFFFAOYSA-N 452.559 3.376 0 40 JGAB CCOCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 2179263 TUZUWNRRUPSFPV-UHFFFAOYSA-N 469.401 3.496 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)cc1OC 2375359 XLDIJTJBNSQCIF-UHFFFAOYSA-N 478.372 3.478 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(I)cc1 2649071 QFQHQNUSJSMLDY-KRWDZBQOSA-N 470.332 3.006 0 40 JGAB COC(=O)c1ccc(OC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 3247775 ZZNAXCCYWHXMPW-IBGZPJMESA-N 457.529 3.256 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3332421 FQABCPPWEQCIIY-UXBLZVDNSA-N 450.516 3.115 0 40 JGAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 5433991 NMYQEKDMTRXZHA-OYNPSCLESA-N 450.451 3.135 0 40 JGAB biogenic,in-vitro COC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4cc(OC)ccc4n23)nc1C 6195072 MAUZFDGROCLMAT-UHFFFAOYSA-N 457.537 3.482 0 40 JGAB COC(=O)c1ccc(CON2C(=O)C(C)(C)N(OCc3ccc(C(=O)OC)cc3)C(=O)C2(C)C)cc1 8817517 SXKWRUDUPWZDML-UHFFFAOYSA-N 498.532 3.051 0 40 JGAB O=C1CN(C(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)c2ccccc2N1 8825400 QFKCZKJFFQMZQQ-BUHFOSPRSA-N 491.525 3.241 0 40 JGAB Cc1nn(CC(=O)Nc2ccc3c(c2)CCC3)c(C)c1S(=O)(=O)N1CCc2ccccc21 8918694 LMHFBTHVHZRIFX-UHFFFAOYSA-N 450.564 3.379 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4c5ccccc5NC(=O)C[C@H]4C)C3=O)ccc2c1 8922917 XXEFFXQQJMKRKS-JWIGPWBQSA-N 486.528 3.379 0 40 JGAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 9016013 KYXAQHTWLFZCOK-SFHVURJKSA-N 459.550 3.326 0 40 JGAB Cc1sc2[nH]c3c(C(=O)N4CCCC4)cc(NC(=O)c4ccccc4)c(=O)n3c(=O)c2c1C 9128624 KHMGCSGOKVYGNE-UHFFFAOYSA-N 462.531 3.308 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1 9373488 UCSWKWVBALRWHA-UHFFFAOYSA-N 450.004 3.484 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)ccc1C 9440664 UQCLMJIARNUPIJ-UHFFFAOYSA-N 499.680 3.126 0 40 JGAB CCn1c(S[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9467108 RIQFQNKOMDEDET-JKSUJKDBSA-N 460.625 3.322 0 40 JGAB C[C@@H](OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9467866 YBBRQRRRHMGSOK-INMULRNOSA-N 484.574 3.125 0 40 JGAB COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc(OC)c1OC 9494071 ZZEDTWFWXZQZGN-UHFFFAOYSA-N 454.932 3.403 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc(-c3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9517498 IEWCMONEPGINFJ-UHFFFAOYSA-N 491.573 3.132 0 40 JGAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9586429 PBWBZIKWSDHPMZ-YLJYHZDGSA-N 463.534 3.202 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)C1 9667471 OWQPVXFKZAOTJJ-UYAOXDASSA-N 487.597 3.276 0 40 JGAB CN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)S(=O)(=O)/C=C/c1ccccc1 9817699 GJTWDALNSOGZIO-AUFJSOOLSA-N 456.564 3.444 0 40 JGAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2cccnc21 9830942 MORHJERGQRVZRA-UHFFFAOYSA-N 464.909 3.297 0 40 JGAB CCCOc1ccc(C(=O)CCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9964025 GYZXLCRKVIYWMU-UHFFFAOYSA-N 475.563 3.203 0 40 JGAB Cc1nn(-c2ccc(C(=O)OCC(=O)N3CCN(c4ccccn4)CC3)cc2)c(C)c1Cl 11646750 URSYVCVJGJAPER-UHFFFAOYSA-N 453.930 3.043 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)cc1 12565399 AICGQKVILXZOOZ-ZCYQVOJMSA-N 470.529 3.126 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)C(=O)NCc1ccc2c(c1)OCO2)c1cccnc1 12641642 PVYJHVKHGOZXCQ-NRFANRHFSA-N 494.573 3.177 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)cc2)cc1 12820418 KWUYYYRTXFIPAW-QHCPKHFHSA-N 486.528 3.439 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCC(C)C)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 13063266 GNFNZEVDYFRERI-UHFFFAOYSA-N 498.649 3.377 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1C 13072378 CCTUHCMZNDBNMT-HXUWFJFHSA-N 452.960 3.442 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)cc1 13109464 BSGKXJUULDAHOG-UHFFFAOYSA-N 491.997 3.007 0 40 JGAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1Cl 13349684 XYNISNDWEIJCKM-UHFFFAOYSA-N 479.363 3.277 0 40 JGAB CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565558 CAEZLMWXFHXRBL-RUZDIDTESA-N 493.629 3.165 0 40 JGAB CCOC(=O)c1ccc(C[C@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc1 13726802 CQEKESSLYCJZAG-JTHBVZDNSA-N 452.532 3.108 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)s1 14118126 DHYSUVLNVYMDRV-UHFFFAOYSA-N 472.614 3.375 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 14870507 RPAIIPNEIFBQHR-AWEZNQCLSA-N 469.357 3.167 0 40 JGAB CN1C(=O)[C@](O)([C@H]2C(=O)Nc3ccc(Br)cc32)c2cc(Br)ccc21 15016324 BBPZTHXKOLLWJO-RHSMWYFYSA-N 452.102 3.112 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)c1 16187709 QUZRIYPNXLVLBK-UHFFFAOYSA-N 454.548 3.230 0 40 JGAB COc1ccc(CCNCc2ccc(OC[C@H](O)c3ccc4c(c3)n(C)c(=O)n4C)cc2)cc1 16363923 WPMXERFBZVUQNN-SANMLTNESA-N 461.562 3.330 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)ccc21 16761968 BUAFGBXPZVTBKP-GFCCVEGCSA-N 463.317 3.447 0 40 JGAB Cc1ccn([C@@H](C(=O)c2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)c1 19840736 XLLXJKKQWNSUHS-MLYOZINFSA-N 455.558 3.438 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC 20016591 VVVZGXRFJPQTGD-MRXNPFEDSA-N 452.960 3.074 0 40 JGAB CCOc1cccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 20047219 KUHAFBOZCAPELX-QHCPKHFHSA-N 452.532 3.358 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1 20582672 VVPFCYGMBMXWCA-UHFFFAOYSA-N 484.559 3.190 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1 21687429 GDOFUMFMNAVNDM-UHFFFAOYSA-N 488.610 3.158 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1ncc(-c2ccccc2)o1 21702994 FNTWOVVZTAYJDP-UHFFFAOYSA-N 454.479 3.278 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1 22227748 RJNQMUDLDGCXRG-UHFFFAOYSA-N 475.430 3.001 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22228995 DNYKTCNDYYHRTH-UHFFFAOYSA-N 463.987 3.120 0 40 JGAB CC(C)OCCCNC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232772 ZMBTTYKHYAAIIU-UHFFFAOYSA-N 452.548 3.102 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(CCOc2ccc(Cl)cc2)CC1 22848741 FJRGDLKXMQDERK-UHFFFAOYSA-N 451.976 3.213 0 40 JGAB COc1cccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(C(C)=O)CC2)c1 22852498 NKPMJWKMIVBDQC-GOSISDBHSA-N 453.524 3.019 0 40 JGAB CS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)c1 22997747 FLMJFFVBXJVLLX-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB CN(Cc1ccccc1F)C(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 24140550 JPURFLOYJNBZLP-UHFFFAOYSA-N 484.597 3.009 0 40 JGAB CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc2c(c1)OCCCO2 25002024 MJKXIFABWVHBCE-OSPHWJPCSA-N 452.507 3.443 0 40 JGAB O=C(CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1)Nc1cccc(C(=O)NC2CC2)c1 29699471 HGKIHHGESWKMGT-UHFFFAOYSA-N 488.510 3.474 0 40 JGAB CC(C)(C(=O)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)CC1)c1ccccc1 31245122 KOZJOADXUNKJJY-IBGZPJMESA-N 453.608 3.249 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CSc3nnnn3C3CC3)ccc2C)cc1 32062000 XNVCIUMGOUAALB-UHFFFAOYSA-N 488.595 3.247 0 40 JGAB CCOc1ccc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1S(=O)(=O)N(CC)CC 32816133 JSHCZUOTKIAGJZ-UHFFFAOYSA-N 457.556 3.257 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc(Cl)cc1F 34866231 FYJJVCRBOUIJDO-UHFFFAOYSA-N 479.883 3.443 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C2=O)o1 35387451 UFCMVAIYRZUPOK-NVMNQCDNSA-N 463.446 3.295 0 40 JGAB CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1 36360486 UPPCWXWUARSORH-SFHVURJKSA-N 451.907 3.058 0 40 JGAB CCOC(=O)c1sc(NC2CC2)nc1CSc1nc2ccccc2c(=O)n1CC(=O)OC 36612038 XLNCUCDCVXIXDJ-UHFFFAOYSA-N 474.564 3.069 0 40 JGAB C[C@H]1CCC[C@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 38828393 PBJWNMKKKMZDLO-HUBLWGQQSA-N 474.359 3.364 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1 57494092 KPRQXDNXMRNBJI-UHFFFAOYSA-N 468.560 3.126 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1cc(C)ccc1C 64817676 VCEMDFQGONEXGJ-UHFFFAOYSA-N 463.513 3.131 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 67204762 YWNVBPUUENDEHS-IBGZPJMESA-N 478.977 3.064 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287572 NEVGDJHIDCXJLX-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1C 72332066 CKYNKUINGLCPSS-UHFFFAOYSA-N 488.544 3.224 0 40 JGAB CCOc1ccc(C(=O)N2CCC(NC(=O)COc3ccc(N4CCCC4=O)cc3)CC2)cc1 95469756 BIBKXDZOUWRMRE-UHFFFAOYSA-N 465.550 3.012 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCCC1 223593526 GUZCIKKRIMXVKY-UHFFFAOYSA-N 470.551 3.158 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 224027439 YBWPWVQOIKTDDT-UHFFFAOYSA-N 486.594 3.322 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224633144 WHSLPBLNDUWCMU-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224951487 BYUNEKNYKXCKAX-DEOSSOPVSA-N 487.666 3.383 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 225072827 FUESKQXWLIKTPM-ZDUSSCGKSA-N 465.984 3.293 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225432714 GZSRPKTYUVEUEH-FCHUYYIVSA-N 487.666 3.444 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225432904 KBOSVVVHPWNHPT-FCHUYYIVSA-N 487.666 3.444 0 40 JGAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@@H]2c2cncc(N(C)C)n2)CC1 257306168 STEPCPYVJJRDJS-JOCHJYFZSA-N 453.562 3.217 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)[C@H]3C[C@@H]21 257309680 UBXJWOLMKSEZGC-MBXLBGHASA-N 453.491 3.388 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260967257 LXJIZLMOBOSVGK-AVRDEDQJSA-N 477.602 3.314 0 40 JGAB CC1(C)CC(CNC(=O)/C=C/C(=O)NCC2CC(C)(C)[N+](=O)C(C)(C)C2)CC(C)(C)N1O 334157055 YWXZHLSFABHOFM-MDZDMXLPSA-O 451.632 3.180 0 40 JGAB Cc1cc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408658367 NZWAUYFSDSAUMA-GGPXXYPRSA-N 496.350 3.903 0 40 JGAB COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408665878 RRRMRTPHOSFJPK-ATEVHTGXSA-N 496.519 3.069 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1 408670852 YGTSGDQLURVWFY-PNDGYVOYSA-N 475.501 3.142 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409389672 IGNWCQBCZYYFGC-AWEZNQCLSA-N 472.394 3.018 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1ccnc1 585281609 MWPLKWBREBMGNC-DQEYMECFSA-N 487.984 3.001 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(C)cc2)C1 585287534 OAKZZHCIOIKZPC-ITHJLQSDSA-N 466.622 3.358 0 40 JGAB O=C1CN(C(=O)c2cncnc2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 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KSEWPVSFJFIQFD-UHFFFAOYSA-N 489.498 3.191 0 40 JGAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C2CC2)c1OC 4399863 XOROAZQRFGVOSC-QFIPXVFZSA-N 486.569 3.366 0 40 JGAB COc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 6136432 LUUBIWZKEFIWEE-UHFFFAOYSA-N 483.521 3.471 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)cc1 6511982 CLBAHBMEXOGZKB-UHFFFAOYSA-N 490.607 3.430 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8858220 WPFLWEYGSMUCRI-WNAFVSSOSA-N 460.555 3.472 0 40 JGAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)cc(=O)c2cc1C 8915282 WABDKJASWQVJRW-IRXDYDNUSA-N 470.547 3.460 0 40 JGAB Cn1c(=O)c2c(nc3n(Cc4ccc5c(c4)OCO5)c(-c4ccc5ccccc5c4)cn23)n(C)c1=O 9160878 SOYUOSGJEDAHOC-UHFFFAOYSA-N 479.496 3.284 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC)c(I)c2)C1=O 9263040 HIVFOZVQWYLQGY-MDWZMJQESA-N 461.277 3.289 0 40 JGAB COc1ccc(C(=O)N[C@H](c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)C(C)C)cc1 9263209 UIAMFQKCNPHUSH-FQEVSTJZSA-N 478.578 3.480 0 40 JGAB O=C(CSCc1cc(=O)n2ccsc2n1)Nc1ccc(I)cc1 9316978 FAPKWMSZBXNXRW-UHFFFAOYSA-N 457.318 3.233 0 40 JGAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)c1 9377236 RGSSACJTSROJPG-UHFFFAOYSA-N 455.536 3.086 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3nc4c(C)cccc4s3)n2C)cc1 9505861 QOACBNKPGZQMIP-UHFFFAOYSA-N 496.618 3.445 0 40 JGAB Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2n1 9509691 MQETWNYUKZXMHJ-UHFFFAOYSA-N 461.927 3.242 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C(C)=O)c1 9511198 DDQUAVOJPIVXSB-LJQANCHMSA-N 499.010 3.125 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1 9585544 UZGPSSWPLMAWBQ-DEOSSOPVSA-N 482.500 3.206 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NCCC3=CCCCC3)CC2)cc1 9628361 OUUARLAUGZPYOR-IBGZPJMESA-N 462.612 3.334 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)cc1 9633320 KEGWMCHOQNVTTK-YADARESESA-N 470.522 3.491 0 40 JGAB COc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3nnnn32)cc1 9668289 PPIXCXAJOAVOIM-LJQANCHMSA-N 456.890 3.280 0 40 JGAB CCCn1c(CCC(=O)NCc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9731391 IIACXFQNVRPZAC-UHFFFAOYSA-N 484.622 3.488 0 40 JGAB Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)Nc2ccc(Br)cc2)CCCC3)n1 9828826 JEKVNOOGDFBQSP-UHFFFAOYSA-N 456.344 3.326 0 40 JGAB CC1=NN(CCNc2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 10108902 FRBLVHMYSAXKRJ-KRWDZBQOSA-N 473.537 3.095 0 40 JGAB C[C@@H](OC(=O)Cc1csc(COc2ccc(F)cc2)n1)C(=O)N1CC(=O)Nc2ccccc21 10756121 LQTDAWXABLHCFD-CQSZACIVSA-N 469.494 3.321 0 40 JGAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12535114 PVHUBBNXFWGUEQ-UHFFFAOYSA-N 474.590 3.212 0 40 JGAB Cc1nc2cc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc2n1-c1ccccc1 12560282 CUFAFROPDYYQON-AREMUKBSSA-N 482.540 3.458 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)CC2)cc1 12577390 JIICXQFLZCVGTQ-QFIPXVFZSA-N 470.570 3.174 0 40 JGAB COc1cccc(CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c1OC 12757953 HORHDTYSZPHECG-QFIPXVFZSA-N 480.348 3.436 0 40 JGAB O=C(Cn1c(S)nnc1-c1ccc(Cl)cc1)NC[C@@H](c1cccs1)N1CCOCC1 12797054 DJDIHXTZXFCVOG-INIZCTEOSA-N 464.016 3.138 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O 12912818 ZOEHJDKPDFUCFO-RBUKOAKNSA-N 485.606 3.213 0 40 JGAB O=C(c1csc(COc2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13015427 VYUTYSRRTZXRBJ-UHFFFAOYSA-N 479.530 3.147 0 40 JGAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 13114294 ILBAJAXTMKNTLE-UHFFFAOYSA-N 452.458 3.262 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 13501534 KXDTUJWBDQCCOR-VWLOTQADSA-N 478.549 3.234 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 13679441 CQUWUNJXPABNAW-WMZOPIPTSA-N 494.013 3.350 0 40 JGAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O 14241918 HAABCHDSVTWUFA-OAQYLSRUSA-N 460.328 3.258 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)C1 16164157 VZTLKBGUEWYFOM-VLMNFIKZSA-N 478.611 3.409 0 40 JGAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccs2)cc1 17043191 QOAVCBFNTVWQPZ-FQEVSTJZSA-N 460.552 3.143 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1 17170295 QGZTZLSGBFBJBC-UHFFFAOYSA-N 488.397 3.283 0 40 JGAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 17355781 HDPIGNPNEADOEK-NCJOGADSSA-N 460.640 3.361 0 40 JGAB C[C@H]1Oc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc2NC1=O 19796566 VSLWWYBYFVQRIO-GFCCVEGCSA-N 462.487 3.154 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)S(C)(=O)=O)cc1 19925862 ZYSRHRHLYUJCLY-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008978 VKUFQROGDHSFKM-JOCHJYFZSA-N 482.558 3.319 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccs1 20559063 JXTIISGIUUSMLO-QFIPXVFZSA-N 454.596 3.358 0 40 JGAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Br)no4)ncn3n2)cc1 21730543 JAYRZGYFNOWNEI-UHFFFAOYSA-N 479.294 3.427 0 40 JGAB C[C@H](NC(=O)CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)c1ccco1 22804971 JGYGEMXCNBSGLH-HNNXBMFYSA-N 483.619 3.301 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCN4CCOCC4)c4c3CCCC4)sc2c1 22909147 VJZJOZPYAORJNR-UHFFFAOYSA-N 499.662 3.103 0 40 JGAB Cc1ccc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 22933653 GPYSMTQHCJGNME-UHFFFAOYSA-N 484.666 3.316 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 23955931 SOUJYFVHJDRLOU-KOSHJBKYSA-N 463.563 3.322 0 40 JGAB CC(C)Cc1nc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)no1 24829565 CGZCNRJMFLFTDJ-UHFFFAOYSA-N 499.618 3.160 0 40 JGAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N=2 26687599 MFLJBSZQMGZSDH-FNGUVFISSA-N 468.962 3.460 0 40 JGAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 27595006 JZSQBQTVDTXRID-RNXZQOMOSA-N 459.612 3.131 0 40 JGAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 27703089 MENBLJZNAYBNOH-FSEPTYSPSA-N 475.567 3.494 0 40 JGAB COc1ccc(Br)cc1CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 30495206 YYCDUCKXHKKZEO-UHFFFAOYSA-N 453.358 3.405 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)C1=O 31566364 DEYJWVQZZAVUHW-YWEHKCAJSA-N 470.573 3.388 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(Cl)c3cccnc23)cc1S(=O)(=O)N1CCOCC1 32666034 AJVYFXJFCOCESS-UHFFFAOYSA-N 475.954 3.235 0 40 JGAB CN(C)C(=O)c1ccc(NC(=O)Cn2c(CN3CCCCC3)nc3sc4c(c3c2=O)CCC4)cc1 32747300 FELXCMHLYLWXRQ-UHFFFAOYSA-N 493.633 3.273 0 40 JGAB CCOc1cc(CNC)cc(I)c1OCC(=O)NCc1ccccc1 36612306 GZOKFRFKDHXGAE-UHFFFAOYSA-N 454.308 3.105 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)c(Cl)c1 38556558 NFXUSWDHKQGOJC-UHFFFAOYSA-N 496.029 3.155 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)Nc1sccc1C(N)=O 39995773 RGLKTQUYCNDMAH-MEBBXXQBSA-N 486.377 3.479 0 40 JGAB Cc1ccccc1OCC(=O)N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 43751631 ZIKQGYNALNCREM-MRUHUIDDSA-N 484.811 3.467 0 40 JGAB biogenic CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc3nsnc3c2)CC1 57315602 HPSQVYMVOWPMFN-UHFFFAOYSA-N 468.608 3.123 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607997 WPAQAOAVGBFEAA-HXUWFJFHSA-N 480.594 3.356 0 40 JGAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)Cc3cccs3)cc2)[C@H]1CO 72321209 SFSWWUAYQPXURX-XMSQKQJNSA-N 457.577 3.155 0 40 JGAB biogenic,in-vitro O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCCCc1ccccc1 89830512 FUYPUIRODGQZKF-UHFFFAOYSA-N 478.998 3.420 0 40 JGAB O=C(CCC(=O)N1CC(=O)Nc2ccccc21)Nc1cc(F)c(I)c(F)c1 95957840 JPIBCIFDZQIIMY-UHFFFAOYSA-N 485.228 3.273 0 40 JGAB Cc1ccc(C)c(N2N=C(C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CCC2=O)c1 96544292 MLWRVEAHJDEAIR-DEDYPNTBSA-N 477.546 3.034 0 40 JGAB O=C(O)[C@H]1[C@H]2C[C@@H]3[C@H]1C(=O)Oc1ccc(Br)cc1[C@@H]1c4sc(=O)[nH]c4S[C@@H]2[C@@H]13 100818669 ZMJMJBZJCZCMAU-QTAZGGKBSA-N 480.361 3.307 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1 222783648 YHYVYADRTNFMTQ-UHFFFAOYSA-N 474.579 3.293 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223170761 SRVWTDAMWYNPRR-NRFANRHFSA-N 499.633 3.333 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223528978 QLZNKAWXGXRGKJ-OAQYLSRUSA-N 473.639 3.137 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224174372 TWJOZDQAPRHFLA-NRFANRHFSA-N 480.030 3.212 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224750134 RWEAFNKOHORVEB-QFIPXVFZSA-N 491.629 3.480 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225474096 FZGTXWLUBYPHAP-PGRDOPGGSA-N 477.602 3.314 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCC1(c2ccccc2)CCOCC1 225656626 ZOQHQEVLJVXINW-UHFFFAOYSA-N 486.634 3.277 0 40 JGAB O=C(c1cnn2c1OCCC2)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 245015185 LPPKKACRFNUMDT-UHFFFAOYSA-N 479.503 3.227 0 40 JGAB CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H]3CCCCN3CCO)CC2)n1 257227065 FNMDEALTOHRHJB-FQEVSTJZSA-N 472.659 3.490 0 40 JGAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)COc2ccc(F)cc2)C1)N1CCOCC1 257237492 HGRVFBKKOMWVLM-SANMLTNESA-N 488.531 3.280 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CCCc2cn[nH]c2)C[C@@H](Oc2ccccc2F)[C@@H]1O 257279450 OGSWRTINNGJYKT-KUSCKROYSA-N 466.557 3.069 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 260902701 VDOPTWNTXLDOGU-HXUWFJFHSA-N 473.639 3.460 0 40 JGAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408610842 WGIVSGBEHWRWMD-UHFFFAOYSA-N 456.973 3.100 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc(Cl)c1 408662680 XKVNVZWKNHFDGM-GFCCVEGCSA-N 484.723 3.322 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 408662978 OLNSDDLHZLTMLL-NRFANRHFSA-N 480.517 3.446 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Cl)cc1Cl 408664407 ZOPYILVZJJTUBT-GFCCVEGCSA-N 484.723 3.322 0 40 JGAB CN(C)c1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 409289283 FPTRXFGIHZELHL-SZPZYZBQSA-N 458.470 3.077 0 40 JGAB O=C(Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3 516696586 QDXHXYWEYSQUFT-UHFFFAOYSA-N 480.572 3.312 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC([C@H]2C(=O)Nc3ccc(C(=O)NCc4cccnc4)cc32)CC1 585113271 ZYTDTHFZHYJQAB-HSZRJFAPSA-N 473.533 3.205 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCn1ccnc1C 585281898 SPSWIGJVCHSSSY-SVBPBHIXSA-N 499.583 3.103 0 40 JGAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)CN1CCCCCC1=O)C2 643559655 XOAIDMPJEMAIQU-SANMLTNESA-N 455.599 3.381 0 40 JGAB CCc1noc(CCC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)n1 643560017 IANFXDMQCWRXFO-VWLOTQADSA-N 454.571 3.095 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 914001 LYTWSBIXWWYBFS-OAQYLSRUSA-N 484.574 3.383 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 1894266 BWSMKYSDTYQMCP-FBHQFGEZSA-N 482.989 3.387 0 40 JGAB COCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2108550 WZOJNNKFPDBRLV-LVXARBLLSA-N 477.561 3.295 0 40 JGAB biogenic COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1 2158627 VXLSQCFMEDLIKE-WIOPSUGQSA-N 469.497 3.433 0 40 JGAB biogenic COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3Br)C2=O)cc1OC 2633505 CYMTZFLJKHDBAI-NRFANRHFSA-N 476.327 3.180 0 40 JGAB O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)NC(=O)Nc1ccc2c(c1)OCCO2 2665088 NNIMUILFRSWXCI-UHFFFAOYSA-N 464.352 3.310 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 5957527 WPOWABXCIDJCMF-FGZHOGPDSA-N 498.576 3.304 0 40 JGAB C[C@@H](NC(=O)OCc1ccccc1)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 6002494 WMACCKWDKPZPAJ-NVXWUHKLSA-N 465.547 3.000 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2NC(=O)c2ccccc2)cc1 8763776 FIVKFPBIYCXQCA-OAQYLSRUSA-N 476.464 3.345 0 40 JGAB CCOc1ccc(N2C(=O)C(=O)N(CC(=O)c3cc(C)n(-c4cc(C)on4)c3C)C2=O)cc1OCC 8849208 KCLWFLHKZXFYPZ-UHFFFAOYSA-N 494.504 3.366 0 40 JGAB CN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2cc(Br)ccc21 8921771 ODZXUZHOYGWCMU-KRWDZBQOSA-N 486.103 3.491 0 40 JGAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9119519 UNOWGAHVRRPRGX-UHFFFAOYSA-N 457.474 3.071 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)O[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1 9155276 VWKCUTPSOOHDHI-QGZVFWFLSA-N 472.563 3.033 0 40 JGAB COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccc(Cl)cc1Cl 9194356 JEGMJYDZEZWHIP-UHFFFAOYSA-N 466.325 3.066 0 40 JGAB CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9222840 VPEKWFHACQGNIG-UHFFFAOYSA-N 450.557 3.056 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cccc4ncccc34)CC2=O)cc1 9252720 HFUTVBJJEXZDAB-QGZVFWFLSA-N 466.563 3.257 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1 9254248 VPGKYWZLTQDVIW-QFIPXVFZSA-N 450.516 3.228 0 40 JGAB CC(=O)c1ccccc1NC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1 9285871 VVXKGQCFCGMUCW-UHFFFAOYSA-N 478.578 3.498 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)C1=O 9365036 ITWTYTNNYPGKLW-XMMPIXPASA-N 476.562 3.125 0 40 JGAB O=C(COCC(=O)Nc1nc(-c2ccncc2)cs1)Nc1nc(-c2ccncc2)cs1 9404319 CPDJIMAJCXELGP-UHFFFAOYSA-N 452.521 3.317 0 40 JGAB O=C(CCN1C(=O)CSc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9413661 ACXLZCWELCVHLV-UHFFFAOYSA-N 486.553 3.042 0 40 JGAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc(OC)c1OC 9446326 WJWVXNZUQJHQOX-OAQYLSRUSA-N 473.913 3.307 0 40 JGAB Cc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 9587225 MYELKZJGPHQDLC-LJQANCHMSA-N 456.593 3.088 0 40 JGAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(C(=O)c2ccco2)CC1 9666690 HMMJYQZQFMBTLD-UHFFFAOYSA-N 476.562 3.431 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C1CCCC1 9713201 JARBDTUAFZMWOM-UHFFFAOYSA-N 464.617 3.002 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCCc2c[nH]c3ccccc23)c1 9884976 RRGPEMXFVVMUCN-UHFFFAOYSA-N 454.596 3.381 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1Cl 9985431 DZMRQJAZSVJEHS-UHFFFAOYSA-N 468.959 3.166 0 40 JGAB Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 10003363 YZJIUMWZPJTGKQ-UHFFFAOYSA-N 475.288 3.310 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3)[C@@H]1CCS(=O)(=O)C1 11217916 QFKMVYSDGZWWOE-HUUCEWRRSA-N 497.708 3.263 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 11250212 YTEUIUJKRSTEIW-IBGZPJMESA-N 465.934 3.398 0 40 JGAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12659112 SIRRXTGEADRPMY-NQIHQMMOSA-N 495.664 3.471 0 40 JGAB COCCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13010475 XUSXVFOZMOHZSK-UHFFFAOYSA-N 482.606 3.181 0 40 JGAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1=S 13070380 FZIDGLFQSDIMEQ-FQEVSTJZSA-N 485.997 3.213 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13095167 APLUTHWKHIALNH-UHFFFAOYSA-N 485.009 3.470 0 40 JGAB COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(NCCN2CCOCC2)o1 13592903 XCVCUYZJGRMHQA-VAWYXSNFSA-N 469.563 3.431 0 40 JGAB COc1ccc(CN(C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C2CC2)cc1 14019673 UKMXZOKVOVFXGS-UHFFFAOYSA-N 465.550 3.266 0 40 JGAB COc1cc(Br)c(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1OC 14164386 LQFHOYGKDXRSSN-UHFFFAOYSA-N 461.403 3.034 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14251626 BFDFLBSYMNFQNO-GOSISDBHSA-N 462.543 3.046 0 40 JGAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)c1ccc(CCNC(C)=O)s1)C(C)C 14679590 JIIDFILZAYKXTN-QFIPXVFZSA-N 474.579 3.006 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2cc(NC(C)=O)ccc2OC)cc1 15391258 NFTHOHLJUSXQFL-GOSISDBHSA-N 475.567 3.234 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccc(F)cc4)cc3)nc2s1 15771628 KZLHVGXNZHVVQM-UHFFFAOYSA-N 482.493 3.227 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccc(C)cn4c3=O)n2C)cc1Cl 15859202 MPJLQIOJDVAPFO-UHFFFAOYSA-N 498.996 3.423 0 40 JGAB CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)cc1 15884045 BKCYYYGWSNFPDW-UHFFFAOYSA-N 487.564 3.360 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 16227361 RPETYXTZUROWID-UHFFFAOYSA-N 476.595 3.053 0 40 JGAB COC(=O)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1 17586506 WNDZYLBDJOCHOD-OAQYLSRUSA-N 478.998 3.470 0 40 JGAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(Cl)cc1 20193798 ZSWSZRXPHHVZBW-UHFFFAOYSA-N 483.978 3.305 0 40 JGAB CCN(C(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C)c1ccccc1 20416308 GYDYXCBLUYUTNN-UHFFFAOYSA-N 477.587 3.066 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(F)cc1 20674731 IFCDFGHEYKBSFX-WOJBJXKFSA-N 458.921 3.008 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1 21010618 JPOVXHOFKGOKIQ-QGZVFWFLSA-N 494.664 3.038 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)O[C@H](C)C(=O)NC(C)(C)C)nc3ccccc32)cc1 21604000 WWUVJGBRXQPPDR-MRXNPFEDSA-N 451.523 3.173 0 40 JGAB CC(C)N(C(=O)[C@H](C)OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)n1)C(C)C 21604394 DFZHUXMKIXAQFP-KDURUIRLSA-N 477.602 3.463 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1C[C@@H]1COc2ccccc2O1 22123405 ZHKWSVLSECUXDH-HXUWFJFHSA-N 498.557 3.356 0 40 JGAB Cc1sc2nc(CN3CCN(Cc4nc(-c5ccc(F)cc5)no4)CC3)[nH]c(=O)c2c1C 22247761 AGTQATDHDTYVJN-UHFFFAOYSA-N 454.531 3.108 0 40 JGAB O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2cccc(I)c2)CC1 30260120 DPQPNUUIXFONHD-UHFFFAOYSA-N 453.255 3.420 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)ccc1Cl 32740899 FMMIAEIAVWVPAI-CQSZACIVSA-N 479.027 3.377 0 40 JGAB Cc1ccc(NC(=O)c2nnc(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)s2)cc1 32903458 CRCSFVVFHMLFEE-OAHLLOKOSA-N 466.519 3.346 0 40 JGAB C=CCOc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC 33635067 IWSBCLWRUIGWJB-OQLLNIDSSA-N 491.294 3.495 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 39190528 UDLLYJQCRVKVDZ-UHFFFAOYSA-N 458.458 3.118 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@H]1c1nnc2ccccn12 40040075 IAXOQCLLZOFRBF-LPHOPBHVSA-N 473.986 3.147 0 40 JGAB CCOc1ccc(-n2ccn3c(SCC(=O)c4ccc(OC)c(OC)c4)nnc3c2=O)cc1 46047732 FMIKYDFODLPEKH-UHFFFAOYSA-N 466.519 3.271 0 40 JGAB COc1ccc(Cl)cc1Nc1nc(N)nc(CN2CCN(c3ccccc3OC)CC2)n1 54146975 DTJNKZYGYPBTAF-UHFFFAOYSA-N 455.950 3.190 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(C)C)c(=O)c2ccccc21 57526197 RSADDXZETCJQNK-UHFFFAOYSA-N 457.914 3.288 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 57589486 YXHSZSONOKQJKM-DEOSSOPVSA-N 486.576 3.236 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607033 LDQBJQDSUHUGRG-HSZRJFAPSA-N 458.566 3.458 0 40 JGAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCC1CCN(S(C)(=O)=O)CC1 58171733 MQMYUOMIZDTSJP-UHFFFAOYSA-N 458.005 3.085 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCNC(=O)[C@@H]3c3ccccc3)CC2)c1C 62591953 HHYIVRJBBIMRIP-QHCPKHFHSA-N 483.634 3.021 0 40 JGAB O=C1CCCN1c1ccc(CSc2nnc3c(S(=O)(=O)N4CCCCC4)cccn23)cc1 67246206 NYIXCORJRQNOHO-UHFFFAOYSA-N 471.608 3.323 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 67288916 GOJSBEAZNIHINK-NRFANRHFSA-N 453.520 3.323 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccc(C)cc3)CC2)nc1N 71772002 IHCRZFJJKPBKBM-UHFFFAOYSA-N 473.986 3.189 0 40 JGAB O=C(CNC(=O)[C@@H]1CCCN(c2nc3ccccc3s2)C1)Nc1ccc(-n2cccn2)cc1 71792381 CYGUZASPJFDXBI-QGZVFWFLSA-N 460.563 3.453 0 40 JGAB COc1ccccc1Cn1c(=O)[nH]c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)ccc2c1=O 85601913 GUOWDOGVKBVSDG-UHFFFAOYSA-N 470.441 3.192 0 40 JGAB COC(=O)c1cc(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1C 89536628 BVGUPFIFLQVEPW-UHFFFAOYSA-N 469.515 3.479 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100772113 UJDWMJUPHRWHSD-FQBWVUSXSA-N 469.623 3.074 0 40 JGAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 102540377 VLYLEGSTRDTYSG-QDGJQWLKSA-N 464.905 3.396 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 104801623 NNNLVWTXTIBKMJ-XODKDNOYSA-N 463.644 3.108 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c1 109042059 ZRIZRRCHBZFVDO-PMACEKPBSA-N 479.643 3.220 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136918611 XUZQJTFOHGPVPY-HRCADAONSA-N 466.513 3.092 0 40 JGAB biogenic CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222876329 HCMSPVYXLBPKEV-OAQYLSRUSA-N 479.602 3.088 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222915644 FFHWRJGMNJNSAF-JOCHJYFZSA-N 494.057 3.481 0 40 JGAB COc1ccccc1OC[C@@H](C)NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223116336 RCCYKGNXIULUPB-OAHLLOKOSA-N 456.511 3.103 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223585583 FLLOYMLFBAKUMR-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)o2)c1 223632514 LXCHSSNPAHDITC-VQTJNVASSA-N 467.503 3.093 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224532699 QZVUHEAMRUMNAY-QFIPXVFZSA-N 489.638 3.022 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225549831 LLIHNSCTAMFTBC-SFHVURJKSA-N 480.030 3.211 0 40 JGAB O=C(O)c1cnc(N2CCN(CCOc3ccccc3F)CC2)nc1CCc1ccccc1 257334263 YFEPXXJHSCYKTP-UHFFFAOYSA-N 450.514 3.300 0 40 JGAB COc1cccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 260892638 BHMJOPBISAKIFG-CQSZACIVSA-N 463.581 3.446 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 260907750 WYWGDNDKYCHEAB-LJQANCHMSA-N 477.602 3.150 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260915093 RNYBLJYOCQNDIT-IRXDYDNUSA-N 481.565 3.063 0 40 JGAB O=C(NC1CCC1)c1nnc2n1C[C@H]1N(C(=O)Cc3ccccc3)CC[C@]1(c1ccccc1)CC2 306135744 OZQGZUWWYZKYRG-LXFBAYGMSA-N 469.589 3.288 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccccc1 408549815 ZOPOMMNAXKNNCL-RQZCQDPDSA-N 489.322 3.493 0 40 JGAB COC[C@@H](C)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408626406 YQCRMTGIHBTEIN-OAHLLOKOSA-N 474.501 3.369 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672440 ZCPSENUOWVBLRW-BJHQWJLESA-N 465.333 3.307 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 408701728 DSLJPVXOIKUHMQ-UHFFFAOYSA-N 498.605 3.310 0 40 JGAB COc1cc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c(OC)cc1Cl 408704766 SLYAJNJTYAHWDY-UHFFFAOYSA-N 470.931 3.271 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 408876040 IVOPWPQEKJHJBP-FNGUVFISSA-N 483.977 3.482 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NCCc1ccccc1)OCCO3 891297 OSLSWBUJPBBASK-NRFANRHFSA-N 479.602 3.398 0 40 JGAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2c(Cl)nc3c(C)cccn3c2=O)NC(=O)N1C 1464680 OZAVPVYQTXOPHN-SFHVURJKSA-N 452.898 3.370 0 40 JGAB CCCCc1nc(C)c(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1890616 SFYJUVQABJLSPV-UHFFFAOYSA-N 458.522 3.417 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(OC(F)(F)F)cc1 2093230 MNVNOCJZMRGAPO-JLTOFOAXSA-N 480.395 3.401 0 40 JGAB biogenic O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NC[C@@H]1CCCO1 2496932 ONYDMMLXODRSLU-AWEZNQCLSA-N 482.425 3.031 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc3c2C(=O)NC3=O)c1 2641482 YRIYLPGSJZECJS-UHFFFAOYSA-N 483.933 3.297 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1 3240954 UCQSYTYCFAJKBL-UHFFFAOYSA-N 475.592 3.441 0 40 JGAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 4400722 YRZYWBZXQDVOOS-DEOSSOPVSA-N 493.589 3.034 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)s1 6088684 WTPRTNHBCHQUHY-JXMROGBWSA-N 479.634 3.489 0 40 JGAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 8826044 NQYIODUIPUMMKI-UHFFFAOYSA-N 492.586 3.257 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(N)=O)cc3)cs2)c1 8850300 IZQJSKGOJZIADS-UHFFFAOYSA-N 483.575 3.112 0 40 JGAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(N)=O)cc3)cs2)cc1 8851712 PVAOIBCGYLJYEU-UHFFFAOYSA-N 456.549 3.163 0 40 JGAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1C 9198837 AZJUTFSCOKIFLS-INIZCTEOSA-N 470.576 3.088 0 40 JGAB CC(C)c1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)s1 9200569 SQFIXPWRFUWEHP-UHFFFAOYSA-N 480.019 3.147 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCc3cc(S(=O)(=O)N(CC)CC)ccc32)c1C 9470290 VOGFJJQWUCIKRN-UHFFFAOYSA-N 461.584 3.084 0 40 JGAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21)N1CCCCCC1 9519787 ZZKCNMMZLSUTGQ-UHFFFAOYSA-N 479.602 3.407 0 40 JGAB Cc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n1C 9586137 DNIMYQFETRPHLD-UHFFFAOYSA-N 450.568 3.304 0 40 JGAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N1CCc2ccccc2C1 9614092 FTRNMWDIXSKRTA-UHFFFAOYSA-N 453.542 3.347 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2cccc(C)c2)cc1 9717007 HZDPWIPIYZUJGO-FQEVSTJZSA-N 470.620 3.289 0 40 JGAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 9721477 GUFNNEHCQRIHBA-UHFFFAOYSA-N 473.595 3.279 0 40 JGAB C[C@@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1cc2ccccc2o1 9779485 FKUKOXRTUIVYPY-MRXNPFEDSA-N 483.546 3.393 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(SC)cc1 9969272 QWJCBSAHEPJONR-HXUWFJFHSA-N 460.577 3.362 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c1 10264981 DHNNGIXAAZIKQK-GOEBONIOSA-N 455.536 3.290 0 40 JGAB CN(CCCC(=O)Nc1cccc(I)c1)S(=O)(=O)c1cccs1 11430370 XRMDKMXMBLEHNW-UHFFFAOYSA-N 464.350 3.392 0 40 JGAB O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)Nc1cccc(I)c1 12821554 AJSIMVLEGCGRQV-UHFFFAOYSA-N 477.346 3.258 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)C1 12855260 NHXXEOOQKFCLIE-ZVDOUQERSA-N 469.607 3.340 0 40 JGAB CCn1c(-c2ccccc2)nn(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1=S 13073634 FPXZLDXQKWYNLD-UHFFFAOYSA-N 479.578 3.343 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13084830 QVYCYCWWHQBVIR-NRFANRHFSA-N 460.937 3.339 0 40 JGAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1OC 13504033 RXIVEFIPQRFYFZ-QFIPXVFZSA-N 454.550 3.496 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)c1C 14135930 XGFAATKRKOIBLT-UHFFFAOYSA-N 494.661 3.414 0 40 JGAB CCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 14142345 UATNXXFFQCVUBL-GOSISDBHSA-N 455.532 3.183 0 40 JGAB CCCCN(C(=O)c1ccc(COc2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720277 FURYEJCBGPHPLJ-UHFFFAOYSA-N 454.527 3.394 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4)c3)CC2)cc1 14942042 FGIRXGPPCBGBQW-UHFFFAOYSA-N 452.580 3.317 0 40 JGAB O=C(CN1CCN(C(=O)Cc2noc3ccccc23)CC1)Nc1ccc(OC(F)(F)F)cc1 15093698 BOLYBAGSGPCLLD-UHFFFAOYSA-N 462.428 3.052 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)ccc21 16132094 LCZQFXXRWAEPBI-ZDUSSCGKSA-N 490.965 3.118 0 40 JGAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 18123075 FRCNKMKLDNYMFK-QHCPKHFHSA-N 484.641 3.083 0 40 JGAB Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c1C 19941145 OQCVNTTUDYNILO-MGBGTMOVSA-N 475.586 3.078 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)c1 20008010 XWOQTPOGXZKKMJ-NRFANRHFSA-N 458.511 3.371 0 40 JGAB COc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236535 LKGQKCKEBSOOSY-KRWDZBQOSA-N 452.960 3.148 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(F)cc1 20245128 NMTMLLOHSWHHMS-UHFFFAOYSA-N 459.996 3.142 0 40 JGAB COc1ccc2c(CC(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)coc2c1 20974150 VXENSZRALMSKEB-INIZCTEOSA-N 463.490 3.352 0 40 JGAB NC(=O)c1ccc(N2CCC(C(=O)OCC(=O)c3ccc(NC(=O)c4ccccc4)cc3)CC2)nc1 22226387 XRXBBZGOMQHJCV-UHFFFAOYSA-N 486.528 3.075 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(C(C)C)cc4)C3=O)ccc21 22496258 JCXFSGAOCWGKCF-RUZDIDTESA-N 483.590 3.172 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@H](c1cccs1)N1CCN(C)CC1 22875318 YDHCPPARWKBLFY-KBXCAEBGSA-N 458.447 3.166 0 40 JGAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 22915979 BUJLLYPRLXZXAN-UHFFFAOYSA-N 452.598 3.451 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)n3cccc(C)c3n2)c1 23221006 XQKYXONQXVIBEG-UHFFFAOYSA-N 463.943 3.044 0 40 JGAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)n2)c(OC)c1 23957137 QWMICTZQYROEHP-OAQYLSRUSA-N 487.310 3.484 0 40 JGAB Cc1c(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(F)cc12 24834372 SKLCTDADEBDLPD-OAHLLOKOSA-N 490.509 3.085 0 40 JGAB CC(C)(C)OC(=O)NC1(CNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CCCCCC1 25311832 QCMWJMIJWSXUMP-UHFFFAOYSA-N 494.658 3.216 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 28209650 ZPMOXGRTNLUGSQ-HXUWFJFHSA-N 458.536 3.270 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640148 YITCTEDUOMOCIY-AEFFLSMTSA-N 496.010 3.071 0 40 JGAB Cc1cc(/C=C/C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c(C)n1-c1ccnn1C(C)C 32718807 PAUIJJJKSAMYSZ-KDFLPFIWSA-N 474.627 3.079 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCCc1nnc2ccccn12 32741369 GSHLKDGKRPBXHH-UHFFFAOYSA-N 459.535 3.080 0 40 JGAB O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 32760734 OXTIWKZWQDFHSH-UHFFFAOYSA-N 455.363 3.142 0 40 JGAB CN(Cc1ccccc1Br)C(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1 32797420 LVIGHMQBZSUYFW-UHFFFAOYSA-N 460.372 3.464 0 40 JGAB O=S(=O)(c1ccc(N2CCCC2)c(N[C@@H](O)c2ccccc2Cl)c1)N1CCOCC1 33851122 RGGQYMHBEQOWGZ-NRFANRHFSA-N 451.976 3.064 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 35388052 ARUZMMYIDQLYBU-QKFKETGDSA-N 452.536 3.485 0 40 JGAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1 35684881 HBKAQVQALYXLHH-UHFFFAOYSA-N 496.658 3.376 0 40 JGAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)C(=O)N(C)c1ccccc1 39974822 JQHGEPMXBILXMW-MAUKXSAKSA-N 480.970 3.006 0 40 JGAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cc(C)ccc4C)CC3)=C2C(=O)OC)cc1 57415218 HSXISZDUEQZBGR-RUZDIDTESA-N 462.594 3.469 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 96536892 PPVMWMSYIPLHLC-TVQWTUMOSA-N 470.525 3.300 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H]3C=C(C)c4ccccc4N32)cc1 101479119 DQESSOZUHYOCGP-FUBBUTDDSA-N 472.541 3.332 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(Cc3cccnc3)C(=O)N[C@@]2(c2cccnc2)c2ccccc21 104096792 AAKAKEAFBDTRJZ-UAPGQXJBSA-N 486.531 3.150 0 40 JGAB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1 104582695 IUEMKRDNTIHXTN-RFUYNDQBSA-N 499.851 3.268 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222481232 VPIMBMXYYWEEKR-TWHAJKEOSA-N 483.609 3.058 0 40 JGAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222845035 DUVQCMIQNWMGSQ-HXUWFJFHSA-N 458.002 3.138 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 222904576 BWSXXSUUOVYTLU-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223059879 CJYPMTXNAZXFCX-UHFFFAOYSA-N 469.350 3.323 0 40 JGAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc2c(c1)CCCC2 223140187 GIHICCBIEVKVFN-OAQYLSRUSA-N 460.596 3.471 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223785856 LEZQTMNHBILMJG-GOSISDBHSA-N 477.602 3.269 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCC4)c3)CC2)cc1 224640929 HMWILMKWOMSIMX-UHFFFAOYSA-N 471.623 3.008 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2cccc(SC)c2)S(C)(=O)=O)c1 224803853 ZTMCLAVDRJMBII-UHFFFAOYSA-N 452.598 3.159 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225087064 LTHVLBREPGXIKP-QHCPKHFHSA-N 473.639 3.349 0 40 JGAB COC(=O)CS(=O)(=O)Nc1ccc([C@H]2CC(=O)c3cc(OC)c(OC)cc3-n3cccc32)cc1 225383136 VUCOWIMTSQFMSB-QGZVFWFLSA-N 484.530 3.128 0 40 JGAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc21 225674764 JCJXHDFZBIVDFH-UHFFFAOYSA-N 453.545 3.331 0 40 JGAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)S(C)(=O)=O)c1 225707435 KJHSTVQAHYENPU-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644652 NHDGXWCFMJERDE-PIXQIBFHSA-N 474.538 3.469 0 40 JGAB CCOC[C@]1(C(N)=S)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242688001 VCBBVBPZHIMCGZ-NSHGMRRFSA-N 453.969 3.317 0 40 JGAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccn1)CC2=O 253404947 RNIOZSUDFHNWMH-IKUOTUDNSA-N 476.621 3.412 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@H]2O[C@H]3CCN(C(=O)c4ccccc4OCC(=O)O)[C@@H]3C[C@@H]21 257217823 DATMGMYNDPAYRT-KXXHFCIOSA-N 453.491 3.388 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)n1 257292264 QKSIMFZGAUITPZ-HXUWFJFHSA-N 494.571 3.267 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408650863 BTZIGZCTSRGMAB-YSWUJHBYSA-N 474.513 3.189 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408670165 XGJXRGMCODAVBJ-WBNGOHOVSA-N 460.530 3.119 0 40 JGAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(OC)c(O)c(OC)c1 409054307 IWHNSNSCEDRAJU-NVNXTCNLSA-N 462.911 3.210 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1C 409154628 OSZLIUSREVWVSU-UHFFFAOYSA-N 483.594 3.373 0 40 JGAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1 409378858 SOBIWUNQTUOYDC-JOCHJYFZSA-N 487.578 3.091 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1cc(C)cn1 585281976 WEUZNVDSYQZMGW-HHHXNRCGSA-N 499.583 3.369 0 40 JGAB O=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccccc1 1615096339 QCADCNLAJKTUTI-KLCIVUIPSA-N 476.621 3.309 0 40 JGAB biogenic O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl)c1ccccc1 2136937 IUEMKRDNTIHXTN-FRIZHTMISA-N 499.851 3.268 0 40 JGAB biogenic Cc1ccc(C)c(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1 2975373 WYXMDEOTWGMZDP-UHFFFAOYSA-N 466.563 3.144 0 40 JGAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)NC(=O)Nc1ccc2c(c1)OCCO2 8753477 JLWGFOLWJMOLDM-UHFFFAOYSA-N 471.564 3.477 0 40 JGAB CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1 8903494 BDVHQZAYZQUBJF-UHFFFAOYSA-N 470.595 3.279 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12 8988349 NVKMWIJVEYJGDV-UHFFFAOYSA-N 476.624 3.013 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)c(Cl)c1)c1ccccc1 9225833 BMMGHWJSTUAGRD-HNNXBMFYSA-N 487.965 3.496 0 40 JGAB CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9303832 FAZOYZQSCPKBSA-UHFFFAOYSA-N 471.514 3.388 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1 9599638 DELJYGAETZHOMD-ZIAGYGMSSA-N 489.575 3.118 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)sc2c1CCCC2 9669361 YQHATNSSDCCDKW-UHFFFAOYSA-N 498.512 3.331 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 9669731 ACDYKONQPATPOG-UHFFFAOYSA-N 469.922 3.194 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713439 FPFVNHUNKLKIFV-UHFFFAOYSA-N 473.533 3.159 0 40 JGAB CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1 9850741 KWLFEKYDYHNRCV-UHFFFAOYSA-N 487.564 3.360 0 40 JGAB CC(C)[C@@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(F)cc1 9873254 QYEUUUPTVWMMNZ-LJQANCHMSA-N 455.577 3.105 0 40 JGAB COc1cc(-c2nnc(CSc3nc4sc(C(=O)O)c(C)c4c(=O)[nH]3)o2)cc(OC)c1OC 9882124 DAYIYDZRMAQZGE-UHFFFAOYSA-N 490.519 3.359 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)Cc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 9949763 ABMLJOOMNJZZNI-UHFFFAOYSA-N 458.493 3.082 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)NCCc4ccc5c(c4)OCCO5)c(=O)c3s2)cc1 11751174 XARKDDULJMZMNJ-UHFFFAOYSA-N 477.542 3.264 0 40 JGAB Cc1cc(C)nc(N2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)n1 12363581 ABDJZRUSEMVHPE-KRWDZBQOSA-N 467.879 3.220 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)OCc3cc(=O)n4cc(Br)ccc4n3)c2O1 12565581 CONAMTLFFODHFI-UHFFFAOYSA-N 459.296 3.293 0 40 JGAB CCOC(=O)c1c(NC(=O)CNc2c(C)n(C)n(-c3ccccc3)c2=O)sc2c1CCC2 12624855 JGQOPSOPQVEMDB-UHFFFAOYSA-N 454.552 3.262 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1 12704996 SLXRKZOYGVGXMX-UHFFFAOYSA-N 450.518 3.270 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1 12949747 XKNCFQGEEUACPQ-GOTSBHOMSA-N 463.603 3.279 0 40 JGAB COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 12953131 TXVWOYREZUQZNC-UHFFFAOYSA-N 465.575 3.454 0 40 JGAB C[C@@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13005473 QCGRVXDDAGSXKP-CYBMUJFWSA-N 497.367 3.123 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(C(C)C)cc3)CC2)c(C)c1 13062636 QEYFROBETPBJCT-UHFFFAOYSA-N 458.580 3.117 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC[C@@H]1COc2ccccc2O1 13117060 POQLKTDLQBYVIV-MRXNPFEDSA-N 460.943 3.096 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC3CC3)c1)O[C@@H](C)C2 13117556 VLEYCEJLURPORD-ZDUSSCGKSA-N 464.971 3.433 0 40 JGAB O=C(CSc1nnc2n1CCCCC2)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 13138260 FRJPWMNBFQRCCG-VBKFSLOCSA-N 475.571 3.088 0 40 JGAB CC1CCC(N[C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H](NC5CCC(C)CC5)C4=O)cc3)C2=O)CC1 13388258 PBXWJRODZFTYGF-BFHKZYGTSA-N 494.636 3.287 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)c1 13570006 UNVNGYOSSRVZAO-CYBMUJFWSA-N 450.524 3.095 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc3ccccc3nc2C2=NC(=O)[C@@](C)(C(C)C)N2)CC1 13690772 ZERWHQYLBZRPAO-MUUNZHRXSA-N 485.588 3.497 0 40 JGAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712617 KIHFORGSQKOUPI-SFHVURJKSA-N 482.942 3.097 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CCOc2ccc(Br)cc2)cc1NC(C)=O 14069466 VJFKNTBJPVXQQV-UHFFFAOYSA-N 457.346 3.116 0 40 JGAB Cc1ccc(-c2nc(CC(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)cs2)cc1 14181003 PLUCHIDQQJBBBC-JOCHJYFZSA-N 463.559 3.314 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Cl)c(C)c2)cc1 16282307 OGYZQJCWZDAYCB-UHFFFAOYSA-N 450.973 3.373 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Oc1ccc3c(c1)OCO3)n2CC 16699318 ANYREEWJFIZVRS-UHFFFAOYSA-N 473.551 3.354 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1cccc(F)c1 20328371 ILETXEVYDFVRLG-SFHVURJKSA-N 452.891 3.124 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 21450588 LBZCDIVNIQRLSD-SFHVURJKSA-N 473.595 3.334 0 40 JGAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccccc1 22851657 XLIPBJWCYRLVNX-HSZRJFAPSA-N 465.575 3.257 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(Cc2ccc(Cl)cc2)CC1 23805369 KEHGDYXBWQHXPA-QHCPKHFHSA-N 460.981 3.380 0 40 JGAB Cc1nc(=O)[nH]c(C)c1CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23845912 COFFVCXSFGEELQ-UHFFFAOYSA-N 452.505 3.141 0 40 JGAB Cc1nc(C2(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CCCCCC2)no1 24689219 VEMPXLGIYZSMBK-UHFFFAOYSA-N 482.628 3.081 0 40 JGAB CN(Cc1nc2ccccc2[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 29330257 QCSPVOOEEOYMGF-UHFFFAOYSA-N 452.580 3.111 0 40 JGAB O=C(NCCSCc1ccco1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30860000 BYVBVZSHCPTSRD-FQEVSTJZSA-N 450.626 3.304 0 40 JGAB CCN(CC)C(=O)c1cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(C)=O)c(OC)c(OC)c1 30947928 VHPJEQGTPCMQGH-JOCHJYFZSA-N 480.565 3.353 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)C1 33005340 JAYKTFGVPOBJAL-FXAWDEMLSA-N 456.564 3.242 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 33735548 KTUNTKGGPSDTRH-CXUHLZMHSA-N 490.266 3.002 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1 35361588 MXDQTPLMACKBRB-UHFFFAOYSA-N 479.577 3.156 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O 35395342 DBVRQOWNYHECGF-GRSHGNNSSA-N 462.531 3.418 0 40 JGAB Cc1nonc1CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1 36365941 LNQCOSZFQWZLFC-XMMPIXPASA-N 489.532 3.023 0 40 JGAB C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3C(=O)C[C@H](C(=O)O)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)[C@@]21C 36612004 WXUSZELTMZPETG-NLKOXELHSA-N 450.528 3.270 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)c1ccc(F)cc1 38488831 SWMKYVUPNSHHDG-UHFFFAOYSA-N 456.524 3.440 0 40 JGAB CCc1ccc(N2CN(CCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1 38829910 TZTVUYDXBWRJFR-UHFFFAOYSA-N 473.621 3.406 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 39758664 VNUKBRDYHGYEAR-UHFFFAOYSA-N 496.004 3.351 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357812 LCTJQCFKQZARHK-UHFFFAOYSA-N 475.476 3.166 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2cc(OC)ccc2n1C 61950103 MZDJQQGMULFPCK-UHFFFAOYSA-N 480.565 3.133 0 40 JGAB Cc1c(C(N)=O)sc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1C(=O)OC(C)C 96288462 KVQJFVSORLQMNF-UHFFFAOYSA-N 479.002 3.135 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Br)no4)[C@@H]3C2=O)cc1 97931223 SAQQJLWZBXWJDV-ROUUACIJSA-N 497.309 3.391 0 40 JGAB Cc1ccccc1OCC(=O)N[C@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 100749481 ZIKQGYNALNCREM-CKJXQJPGSA-N 484.811 3.467 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C=C[C@H]21 103459887 NCMAQZGVVWQPPE-GXRSIYKFSA-N 450.922 3.445 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCC(=O)OC 106755838 BVVZQASDNHBUCP-BOPFTXTBSA-N 496.969 3.339 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 138604796 HPPMQGGZMPJFNV-HXUWFJFHSA-N 480.517 3.381 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 216286764 IYEDCRMDFLRQBO-UHFFFAOYSA-N 459.543 3.133 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222414492 CXGQKVTWEGZUEI-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222621466 ZNEJIFSFYMUWBN-OAQYLSRUSA-N 477.602 3.232 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223006896 KCURUQNJQMRMPJ-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223035200 DDHVHFCBWBJXJR-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223061674 ZWTZCBYOARKKDM-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223529462 ZKMHLRFYQLDYHJ-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB COc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224040826 BACQEIZUFAYHRO-NSHDSACASA-N 452.945 3.492 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)cc1 224878887 FPMTVDBPTWRKPP-UHFFFAOYSA-N 450.314 3.323 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 224986524 HMLDQPGGAHBXPG-PMACEKPBSA-N 489.638 3.183 0 40 JGAB Cc1n[nH]c(C)c1NC(=O)CN1CCO[C@@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 257202283 ALDQPZTZZWPMBC-OAQYLSRUSA-N 472.977 3.047 0 40 JGAB CN(C(=O)CCCn1cccn1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257259684 KZMXPXJZYZBAOB-BWSVBHRGSA-N 455.599 3.119 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)c1 257323455 WKFLCOUGRNVDQK-OAQYLSRUSA-N 452.960 3.074 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 260913123 YKELUVALLSZQSI-GOSISDBHSA-N 480.030 3.211 0 40 JGAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408656820 JHRKKLXMINYGPB-IBGZPJMESA-N 482.533 3.433 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 408662829 NRNVOKXPNJRELK-MSQQIKOBSA-N 472.541 3.204 0 40 JGAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3cccc4c3n(c1=O)CC4)c1cn(C)c3cccc(c13)N2 604404896 IPKLWEJXHBMSJY-QFIPXVFZSA-N 450.498 3.250 0 40 JGAB biogenic COCc1n[nH]c(CNC(=O)N2CCc3c(cccc3NC(=O)Nc3ccc(F)cc3)C2)n1 1686976215 DVHJIYKSOOGFJB-UHFFFAOYSA-N 453.478 3.002 0 40 JGAB O=C(NN1C(=O)c2cccc3cccc(c23)C1=O)NN1C(=O)c2cccc3cccc(c23)C1=O 1735886 YZTFDPBKMKKVDO-UHFFFAOYSA-N 450.410 3.014 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)cc2C1=O 1962843 UQBKEVLQXUKTGC-UHFFFAOYSA-N 465.289 3.421 0 40 JGAB O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1)Nc1nccs1 2971585 TZYZAGGAKPNPJK-UHFFFAOYSA-N 493.614 3.469 0 40 JGAB COc1ccc2nc(NC(=O)COC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1 3244253 NSPYNZAPWRJJTA-UHFFFAOYSA-N 489.575 3.275 0 40 JGAB CCOC(=O)C(Cc1ccc(CC(C(=O)OCC)C(=O)OCC)c2ccccc12)C(=O)OCC 4783386 WARMJWMAPUVXTR-UHFFFAOYSA-N 472.534 3.410 0 40 JGAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccc(F)cc4)C2)C3)cc1 5437944 CGZRFOKYWGKKFO-PKOBYXMFSA-N 481.549 3.421 0 40 JGAB biogenic,in-vitro CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501045 ZJZZPYCPDXMKEU-NRFANRHFSA-N 464.570 3.498 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3)nn2C)c1 8635281 YQDBLWDMZUIFGZ-VWPQPMDRSA-N 496.633 3.261 0 40 JGAB biogenic,in-vitro CCC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 8677498 ZDYCZYXJKQFZOO-JTHBVZDNSA-N 468.602 3.300 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 9130842 JGAAFHBYHCDLLN-UHFFFAOYSA-N 465.575 3.239 0 40 JGAB C[C@H]1CC(=O)c2c(OCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc(F)c21 9376662 IDJOWBJSFMFPPJ-AWEZNQCLSA-N 480.945 3.081 0 40 JGAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3cc(OC)ccc3OC)nnc12 9431438 XURLDSMIRUNUPP-UHFFFAOYSA-N 455.540 3.494 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 9466560 JSHMXUITBASLTP-LPHOPBHVSA-N 463.625 3.261 0 40 JGAB CCOC(=O)C1=C(COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)N[C@H]1C 9487096 JFQJZGYTNRCFQQ-OJSIAMRESA-N 469.376 3.172 0 40 JGAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(-c3ccc(F)cc3)s2)c(=O)[nH]c1=O 9487136 WLUQHQTZSXIRKL-UHFFFAOYSA-N 494.548 3.480 0 40 JGAB C[C@@H](NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccccc1Cl 9532377 QNFMIVLTXOWXIP-MRXNPFEDSA-N 451.976 3.062 0 40 JGAB COc1ccc([C@H]2CCCCCN2CC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1 9580703 ZNJHIOVBVIIRTE-BWKNWUBXSA-N 450.539 3.111 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)c1C 9584396 FOCAGIQDBIRJOD-UHFFFAOYSA-N 478.574 3.328 0 40 JGAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9672526 RQCMPIPKBMMKFS-LJQANCHMSA-N 460.625 3.195 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9744836 AVVXDRUDAOIEIP-NRFANRHFSA-N 492.041 3.057 0 40 JGAB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9974053 PODPFWODSMTNQQ-NHCUHLMSSA-N 492.440 3.378 0 40 JGAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCOCC1 10119362 PSUFHBMKRRGADE-UHFFFAOYSA-N 491.418 3.156 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 10361647 DGDOLQXGBUWCGF-UHFFFAOYSA-N 468.487 3.313 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)CC1=O 10778475 PNADMBLPMVQCKU-QGZVFWFLSA-N 455.942 3.123 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cccc(Br)c1 11067778 KMRGMQZHMKNYTO-AWEZNQCLSA-N 459.344 3.083 0 40 JGAB C[C@H]1CN(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C[C@@H](C)O1 12631492 URPRHBYNRBABFW-IYBDPMFKSA-N 496.427 3.089 0 40 JGAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccs1 12640975 NDUAHJZGTCDMGG-DYESRHJHSA-N 473.570 3.316 0 40 JGAB CCCOc1ccc([C@@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 12880742 CUXDBYHCWYZZKM-MMTVBGGISA-N 491.588 3.379 0 40 JGAB biogenic CC(C)Cc1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 13030351 RLQFBOUXIYIFQN-SFHVURJKSA-N 479.593 3.347 0 40 JGAB COc1ccccc1-n1nnnc1Sc1nc(CN2CCOCC2)nc2sc(C)c(C)c12 13117593 YUIQMIQVNPLTDG-UHFFFAOYSA-N 469.596 3.276 0 40 JGAB Cc1ccc(CN2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1 13147063 MIAXAWPQFYPGPB-HXUWFJFHSA-N 455.580 3.157 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 13502977 QDEKJALCCCSPFJ-QFIPXVFZSA-N 487.553 3.134 0 40 JGAB Cc1c(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 13568818 MVWUUQXOBCKHBG-UHFFFAOYSA-N 476.986 3.323 0 40 JGAB Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13623701 OOXFJIRHSHHJMA-QGZVFWFLSA-N 457.548 3.099 0 40 JGAB CCOC(=O)[C@](NCCc1ccc(OC)cc1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F 13757184 KOZDYDNTKOTFQA-NRFANRHFSA-N 454.445 3.088 0 40 JGAB biogenic CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc3onc(C)c23)NC(=O)N[C@@H]1c1ccccc1 14244992 NRCDKSXZIQVLBZ-OAQYLSRUSA-N 476.489 3.437 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccccc1 15222308 JHTSNGKJDHEGAD-VVMUCNELSA-N 477.586 3.382 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(F)c1)NCc1ccc(Cl)cc1 17155098 DKOWBFUVRIRXJP-UHFFFAOYSA-N 462.934 3.215 0 40 JGAB O=C(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1 17169662 SWSVTHJXQJOZOK-IBGZPJMESA-N 452.960 3.403 0 40 JGAB CCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 17316798 OXHFFPWORYGRFH-UHFFFAOYSA-N 459.579 3.344 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)CC2)s1 17643057 YXZJOGCYJAWZQX-UHFFFAOYSA-N 496.614 3.430 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1 17847304 KGNJNGGPIHNDAM-UHFFFAOYSA-N 455.363 3.489 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4F)o3)CC2)cc1OC 19604506 GZGDFPIBMMQSSK-UHFFFAOYSA-N 474.510 3.250 0 40 JGAB Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c(C)c1 19941167 HRESFNMEZGHFEK-USXNREEHSA-N 489.613 3.466 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccc(OC(C)C)cc1 20308421 ODLJAVCCIVAURJ-XMMPIXPASA-N 478.545 3.466 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 20969039 MPMAQXIOYMKYDX-UHFFFAOYSA-N 483.569 3.261 0 40 JGAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H](C(F)(F)F)C1 21961122 JDTNAFANKWRBNJ-HTSSDKKRSA-N 450.548 3.499 0 40 JGAB CN1CCN(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 22460560 QJIXOHXOWYUVPK-SFHVURJKSA-N 477.030 3.131 0 40 JGAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 22783338 DBFKRKWVVMTTHE-HXUWFJFHSA-N 462.506 3.097 0 40 JGAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(Cn2ncn(-c3ccccc3C)c2=S)CC1 22924607 CYDCKONXXMXYCC-OAQYLSRUSA-N 455.559 3.340 0 40 JGAB CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(Cc2ccccc2)CC1 22929847 SAYWPTXNETVRCI-QHCPKHFHSA-N 468.627 3.072 0 40 JGAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 22980653 NFTTYOIUTQGQMH-HOTGVXAUSA-N 499.637 3.263 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 23957255 ZMRCRZFJEOSTCQ-OAQYLSRUSA-N 488.569 3.136 0 40 JGAB CCn1c(CNc2ccccc2C(=O)NCc2ccco2)nc2cc(S(=O)(=O)N(C)C)ccc21 24840026 IDCOSCUVAYQYHO-UHFFFAOYSA-N 481.578 3.442 0 40 JGAB CNC(=O)c1ccc(CN(CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)Cc2ccco2)cc1 26925884 ODBMIEYMXNWWQN-UHFFFAOYSA-N 491.516 3.276 0 40 JGAB COc1ccc(OC)c(Nc2nc(Nc3cc(OC)ccc3OC)nc(N3CCOCC3)n2)c1 28047847 XEEAQPPXSWPBJM-UHFFFAOYSA-N 468.514 3.230 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N(C)C)cc1OC 28580922 KHVVDWHQAVYUOA-SFHVURJKSA-N 453.495 3.163 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 31960337 UKTUIUJODMOJOC-UHFFFAOYSA-N 476.620 3.442 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640296 OEQYJAAMLDNINS-QUCCMNQESA-N 489.619 3.034 0 40 JGAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 36788211 BDQSBCPSLBXKCP-CYBMUJFWSA-N 482.591 3.497 0 40 JGAB O=C1C[C@@H](c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)cc2)N2N=CNC2=N1 38316013 DTEBDOHAOXAXPV-HNNXBMFYSA-N 476.718 3.296 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)cc1OCC 39570454 GFDKRZYXKSEPSE-IVCQMTBJSA-N 469.538 3.137 0 40 JGAB Cc1cc(NC(=O)C2CCN(C(=O)C[C@@](O)(c3nc4ccccc4o3)C(F)(F)F)CC2)no1 58312199 BLFLPCZGZRMCRL-HXUWFJFHSA-N 466.416 3.142 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc(O)c2C1 67291420 GVINDASHQNAIRR-UHFFFAOYSA-N 493.589 3.438 0 40 JGAB CC(=O)Nc1ccc(N2CN=C3S[C@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3C2)cc1 72333617 VXBAVKYSJCUXHW-HXUWFJFHSA-N 451.552 3.326 0 40 JGAB C[C@H]1CN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@@H](C)O1 89930249 DOFZVWBAVSHOSM-IYBDPMFKSA-N 452.536 3.391 0 40 JGAB COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)sc1CCc1ccccc1 96220939 XBLRWGORGBRMBJ-GOSISDBHSA-N 492.557 3.184 0 40 JGAB biogenic Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cc(F)ccc5F)CC4)c3CO2)cc1 97943783 JAJHLYXCCRLLDA-QHCPKHFHSA-N 495.530 3.305 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cc(F)ccc5F)CC4)c3CO2)cc1 97943784 JAJHLYXCCRLLDA-HSZRJFAPSA-N 495.530 3.305 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222962671 YUVDSHLPVRUWOX-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223307141 XHHLLMOVFIEKPQ-NRFANRHFSA-N 499.633 3.252 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224063182 ICVHQEFTIBPMGH-SFHVURJKSA-N 491.629 3.486 0 40 JGAB COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 224504895 DAKXCVVAEZGZHZ-VWLOTQADSA-N 496.585 3.464 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2)cc1 224989127 PAIAFNVSDLTYOB-UHFFFAOYSA-N 481.574 3.366 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)s2)cc1 225700666 AMPPHIMDYONOKW-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)c1C 225743115 KNWASONXNIKMIM-QGZVFWFLSA-N 451.539 3.085 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1 225873570 KHJKIGMEQGQZPY-SFHVURJKSA-N 460.596 3.431 0 40 JGAB C[C@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccccc1 226615250 ODSGXGCRTGDBAH-VBJJGYNZSA-N 469.537 3.465 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260752723 DGWHZKFLGGPQLJ-LJQANCHMSA-N 489.613 3.376 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260913889 FZGTXWLUBYPHAP-AVRDEDQJSA-N 477.602 3.314 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408601308 FITZFDNRTMCHPO-UHFFFAOYSA-N 466.865 3.301 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 408667981 UIJDBNBRYILANW-YHURMRGJSA-N 480.948 3.464 0 40 JGAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccccc2F)CC1 409190455 NURBTZHYPZHHGU-OUKQBFOZSA-N 469.538 3.259 0 40 JGAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409328401 UKKSQANXQBTXRP-UHFFFAOYSA-N 460.357 3.490 0 40 JGAB COc1cc2nc(C)n(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2cc1OC 524732134 YUMMPEVEISFVLZ-VADHLWMVSA-N 492.620 3.144 0 40 JGAB biogenic O=C(c1ccc(S(=O)(=O)c2ccccc2)o1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 526052273 OHHLLPHLYZLDRV-SFHVURJKSA-N 477.535 3.081 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(F)ccc3F)CCO2)C1=O 643556098 IWUILRFHCGNGQF-RUZDIDTESA-N 458.505 3.440 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2Cc1ccncc1 643577782 ZTXJXUZJLSHSTM-RPWUZVMVSA-N 488.592 3.134 0 40 JGAB O=S(=O)(NC[C@@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1)c1ccccc1 1614939692 XRGKYRJIIZRBCR-KRWDZBQOSA-N 458.609 3.435 0 40 JGAB COc1ccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)c(C)c1 1615123280 STTCANIMQCBYPU-IZZNHLLZSA-N 484.637 3.425 0 40 JGAB O=C1CCN(C(=O)c2ccc(F)nc2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1 1615604655 CTDBYNDKFCBQMQ-UHFFFAOYSA-N 492.889 3.224 0 40 JGAB O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(F)c(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 1696461 ZTUUVOBYUUDIRR-UHFFFAOYSA-N 470.508 3.030 0 40 JGAB C[C@@H](NC(=O)COC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1 2650653 PXXWXTIVZMXJFG-CQSZACIVSA-N 473.378 3.473 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)sc2c1CC[C@H](C)C2 3309460 YUZQUUVWBYKBMX-UONOGXRCSA-N 497.573 3.481 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)ccc1Cl 3331199 ZEMKOOQRVTUNGU-OAHLLOKOSA-N 452.960 3.405 0 40 JGAB O=C1CCN(CCCN2CCC(=O)N(Cc3ccccc3)C2=S)C(=S)N1Cc1ccccc1 5217210 BKVHIRDIUATFHB-UHFFFAOYSA-N 480.659 3.415 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1ccc(C(=O)OC)cc1)n2C 6134721 MJWNHCCQTHTMBZ-UHFFFAOYSA-N 487.578 3.066 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1 8452248 GLFIOJFCIZJUDR-RQLGBQGVSA-N 478.570 3.124 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)C1 8710587 NVCZLWGMDGCARX-OALUTQOASA-N 457.596 3.442 0 40 JGAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)nc2c1 8752854 IVJZVBYKEORMBJ-HNNXBMFYSA-N 497.573 3.365 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)OCc3cc(=O)n4ccsc4n3)[nH]c(=O)c2c1C 8825037 JFIOJYXHKMWZOO-LLVKDONJSA-N 462.578 3.036 0 40 JGAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N4CCC(C(N)=O)CC4)ccc3c2=O)cc1 8990967 CKVRXQUNVPXUNO-UHFFFAOYSA-N 466.490 3.005 0 40 JGAB CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9003919 DKQJSDDJLAXLLZ-KRWDZBQOSA-N 491.660 3.192 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)CC2=O)c(OC)c1 9125836 ASVHBBGFALWJDK-INIZCTEOSA-N 472.973 3.101 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)NC(c1ccccc1)c1ccccc1 9207584 JHFMGEITFKIDMV-VWLOTQADSA-N 471.557 3.019 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)NC[C@@H]4COc5ccccc5O4)c(=O)c3s2)cc1 9575687 GFPONOONGRLWOS-QGZVFWFLSA-N 463.515 3.090 0 40 JGAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)NC(=O)c2cccn2C)c1 9634950 KMSPRNIKFGRALD-UHFFFAOYSA-N 476.464 3.139 0 40 JGAB COc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]c2c1 9669451 ALMMMHBQLHGAIC-CQSZACIVSA-N 460.581 3.475 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C 9672299 KAGUUUSWZFESMA-UHFFFAOYSA-N 496.607 3.376 0 40 JGAB COc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)c1 9713310 NDTRMTGIRJBXJJ-UHFFFAOYSA-N 498.587 3.300 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1C 9761600 XKTIVRVDEZGWDR-UHFFFAOYSA-N 462.911 3.447 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CNC1=NS(=O)(=O)c2ccccc21 9783486 PDRLPHXBRNPLCE-UHFFFAOYSA-N 485.569 3.236 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(S(=O)(=O)NCc3ccco3)cc1)O[C@@H](C)C2 9790950 DJWQGKCRGNZWIK-INIZCTEOSA-N 470.547 3.410 0 40 JGAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 9869451 UFQPSYJQKIBIPA-UHFFFAOYSA-N 489.580 3.228 0 40 JGAB Cn1cccc1C(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 9953421 FIRJPNCZAKXLSH-UHFFFAOYSA-N 465.510 3.373 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccccc1OCC 9969267 PTMLDRRTJLULOF-FQEVSTJZSA-N 478.954 3.384 0 40 JGAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 10542507 NFGLUDCATXKYSA-UHFFFAOYSA-N 474.579 3.093 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1C 10735167 RKMPZZVCEKPTTN-UHFFFAOYSA-N 470.503 3.259 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc(C(C)(C)C)n[nH]2)cc1S(=O)(=O)N(CC)CC 12259227 QNVUFEHXGLHPBG-UHFFFAOYSA-N 469.633 3.262 0 40 JGAB CC1CCN(c2ccc(NC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 12533124 CFMORXDYVKCPQT-UHFFFAOYSA-N 459.568 3.001 0 40 JGAB O=C(CCN1CCSC1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12561039 FYZIJVUAKZUCIB-UHFFFAOYSA-N 477.564 3.146 0 40 JGAB CCOc1ccc(-c2nc(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cs2)cc1 12639422 QWYKTSMGANODGZ-UHFFFAOYSA-N 489.575 3.189 0 40 JGAB COc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(C)C 12816722 IANYHAMFNYQIFX-HXUWFJFHSA-N 464.488 3.212 0 40 JGAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)N5CCN(C(=O)c6ccco6)CC5)nnc4c23)C1 12833772 BVZPKIZFNNQURA-AWEZNQCLSA-N 496.618 3.134 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN([C@@H](C(=O)NC3CC3)c3ccccc3)CC2)ccc1Br 12937832 ZOCYSGGZNWCIKH-OAQYLSRUSA-N 492.439 3.084 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 12941121 NKPOGALMAMEWRJ-UHFFFAOYSA-N 482.002 3.081 0 40 JGAB C[C@@H](OC(=O)C1(c2ccccc2)CCCC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13013130 LGOIZELMVUROQZ-LJQANCHMSA-N 486.590 3.090 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)no1 13015080 UASXFRSUPBAFHR-CYBMUJFWSA-N 483.388 3.211 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)C1CC1 13024015 NOQYBYYQPYBHNV-HSZRJFAPSA-N 479.581 3.486 0 40 JGAB CCOc1ccc([C@H](C(=O)NC(C)(C)CC)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13024426 VXIOBIWUBKHZEK-XMMPIXPASA-N 481.597 3.351 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 13114845 HZGZZFSWQOVUHE-IVCQMTBJSA-N 476.558 3.232 0 40 JGAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13128289 VBLVWVIWAHHISB-UHFFFAOYSA-N 491.548 3.220 0 40 JGAB Cc1cccc2cc(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)c(=O)[nH]c12 13494268 MHNZZFLYUUOATL-HSZRJFAPSA-N 458.566 3.247 0 40 JGAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc(OC)c1O 13567418 MYODSZUOHUXPKV-CQSZACIVSA-N 457.483 3.398 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)OCc1ccccc1 13736017 WDXXMCKUXKAYFU-ZWKOTPCHSA-N 495.420 3.267 0 40 JGAB COc1cc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 13811257 OHIMBKXCBXNBFS-QGZVFWFLSA-N 498.395 3.304 0 40 JGAB O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14244585 HMFPDTKDSFJEEL-UHFFFAOYSA-N 479.602 3.348 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl 16347163 QBTFKGUTOGRJOU-UHFFFAOYSA-N 486.421 3.280 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1ccccc1F 16472459 ZJMWIOLGCYLAQL-UHFFFAOYSA-N 461.559 3.479 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 16692180 NQTMFYBHZWZHCC-UHFFFAOYSA-N 499.555 3.382 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1Br 18104865 WIBKAUCVECSSIJ-UHFFFAOYSA-N 466.357 3.079 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1C 20009119 ADWFFBWEBJRLCJ-HSZRJFAPSA-N 481.574 3.490 0 40 JGAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1 20046511 XHLSSFSNBWCZOD-JOCHJYFZSA-N 476.595 3.242 0 40 JGAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccccc4)c(=O)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 20410600 LIZWWWBYVKLUOY-QHCPKHFHSA-N 499.523 3.009 0 40 JGAB biogenic O=S1(=O)CC[C@@H](Cc2nnc(SCc3nc(-c4cccc(Br)c4)no3)o2)C1 21625709 DIZIJPSSMFODDX-JTQLQIEISA-N 471.358 3.152 0 40 JGAB CC(C)n1cnc2nc(COc3cccc(NC(=O)COc4cccc(F)c4)c3)cc(=O)n21 21796902 GCTRYOFAXKZYJM-UHFFFAOYSA-N 451.458 3.208 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1Cl 22248237 WTOPAHHRBPLTLV-OAQYLSRUSA-N 491.013 3.031 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2C(=O)OC)cc1 22271635 RJDKPYDLWWLJAL-HSZRJFAPSA-N 482.558 3.400 0 40 JGAB CCn1nccc1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)Nc1ccccc1C)=C(C)N=2 22748022 QLFHQNUOPJJQSA-VOSMRYOYSA-N 489.626 3.460 0 40 JGAB C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 22932091 MTHWTHCLGBXFEB-SFHVURJKSA-N 462.516 3.309 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(CSc2ccc(S(=O)(=O)N(CC)CC)cn2)n1 23291079 YCEDAMFFOPCZAX-UHFFFAOYSA-N 473.628 3.478 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](c3ccccc3)c3nccn3C)C2)s1 29071376 PXZFIJDDFWSCCA-ICSRJNTNSA-N 458.609 3.097 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)n1 30752345 HWMNZXAVOIDZRG-UHFFFAOYSA-N 451.552 3.434 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)c2nc(-c3ccc(C)c(F)c3)no2)cc1S(=O)(=O)N(C)C 32901415 DFMOQYZXBVEEIX-ZDUSSCGKSA-N 463.487 3.361 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1 36390919 KKMNIWDWBUBLSU-UHFFFAOYSA-N 494.495 3.465 0 40 JGAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4ccc(C(F)(F)F)cc4)c(=O)n3c2)cc1 44169905 SALLAKZECMTEFE-UHFFFAOYSA-N 485.422 3.414 0 40 JGAB Cc1ccc(CNC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc1 64590650 IUHBPLDDLZIRPC-UHFFFAOYSA-N 465.560 3.464 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 67218829 YSTCERBOCMWKKZ-UHFFFAOYSA-N 498.499 3.337 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286061 ZREQWXLOVQPTJG-JOCHJYFZSA-N 474.483 3.097 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287510 ZEOAULBVVOBMTC-RUZDIDTESA-N 478.593 3.305 0 40 JGAB CSc1ccc([C@H]2NC(=O)N(CC(=O)NCc3ccc(Cl)cc3)C3=C2C(=O)OC3)cc1 67288975 RVMBWGVABJHDCW-HXUWFJFHSA-N 457.939 3.256 0 40 JGAB O=C1CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1Cc1ccc(F)cc1 72321395 DXGYGDIYBHEABQ-ISKFKSNPSA-N 470.522 3.088 0 40 JGAB biogenic,in-vitro CS(=O)(=O)c1ccc(CN2C[C@@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)cc1 96111843 OZGAFKNCHMJLEE-REWPJTCUSA-N 463.559 3.054 0 40 JGAB biogenic,in-vitro CSCC[C@H](C(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220449 HZTXLTZBHYMZJJ-PRLFHDBVSA-N 467.587 3.284 0 40 JGAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1N=Cc3ccccc3[C@@H]21 101362463 CIBYVBNEFXOKEZ-KIHHCIJBSA-N 479.492 3.235 0 40 JGAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(S(=O)(=O)N2CCOCC2)c1 223170554 CKLKOBCEBZNEMB-UHFFFAOYSA-N 464.956 3.132 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc2ccccc2c1)c1ccc2c(c1)OCO2 223608714 CWILHJASJUYILF-UHFFFAOYSA-N 470.547 3.310 0 40 JGAB CC(C)(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 223697541 CBMLXVBNDJJJCK-UHFFFAOYSA-N 481.014 3.467 0 40 JGAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2Cl)S1(=O)=O 224582305 OQEBHJJJZYOHGY-UHFFFAOYSA-N 480.970 3.453 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224614802 KGPZTTBEAICZAD-XMMPIXPASA-N 485.650 3.361 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccccc2)cc1OC 224862374 NFXVDOQEXZIMPI-UHFFFAOYSA-N 480.593 3.111 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)s2)cc1 225319387 DENYJGYZFSRBDQ-UHFFFAOYSA-N 490.563 3.127 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502624 FVIGAUNZZSURGM-SFHVURJKSA-N 480.030 3.356 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3F)s2)c1 225666093 HSNIEMQDGBXAOE-UHFFFAOYSA-N 466.585 3.450 0 40 JGAB O=C(c1cccc(Cn2ccnc2)c1)N1CCOC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257204867 AWQASFGSIOYVGJ-DEOSSOPVSA-N 466.925 3.453 0 40 JGAB COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260737466 MHRTZCKTZDWZFK-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260998891 DVJICEAKIJOEDT-OALUTQOASA-N 477.602 3.232 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)cc1 408614301 AOLLPLQLMBAXPI-IIBYNOLFSA-N 471.941 3.006 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N(CC)CC)S(C)(=O)=O)cc1 408617198 INSPCLYLKBJGBB-QGZVFWFLSA-N 461.584 3.361 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408639407 GCKOFJQTFXUCDL-MUEMSNEXSA-N 456.498 3.265 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1 408670242 WYRCTYHGXUQMJX-ZDUSSCGKSA-N 466.412 3.257 0 40 JGAB CCOC(=O)c1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)c1 409304220 JIGVCTSDUJTMCX-VXKWHMMOSA-N 487.464 3.188 0 40 JGAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409344266 INZAVCCJQMJCGH-UHFFFAOYSA-N 452.565 3.394 0 40 JGAB C[C@@]1(c2ccc(NC(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)cc2)NC(=O)NC1=O 518462194 SYTKHJCQBAWWGJ-DEOSSOPVSA-N 458.453 3.109 0 40 JGAB CC[C@@H](C)[C@@H](C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O 524732298 ICDZMTQJVOYHHK-DVECYGJZSA-N 451.567 3.407 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1 585273106 ALMQXMGEPDAOJZ-NDEPHWFRSA-N 492.620 3.053 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cccn1 585279937 IAOGBDNXCRROKM-MHZLTWQESA-N 481.593 3.312 0 40 JGAB COc1cc([C@H](CC(=O)N[C@@H](CCSC)c2nc(C)no2)c2oc(C)cc(=O)c2O)ccc1O 604404857 HGUPVDZJIRNAEV-HOTGVXAUSA-N 489.550 3.192 0 40 JGAB biogenic Cc1noc(C)c1CC(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 618256001 CYFKVFLTJHNCBH-UHFFFAOYSA-N 451.493 3.061 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccc(Cl)c4)CC3)O2)cc1 2055716084 YIILUVLOIYRKCS-JOCHJYFZSA-N 494.979 3.392 0 40 JGAB CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(CCc3ccc(OC)c(OC)c3)[C@@]1(C)Oc1c(OC)cccc12 2687303 CZWAGQQDVQLCFY-BKSPAHHJSA-N 486.590 3.474 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(NC3CCCCC3)c3ccccc3n2)cc1 2948721 LQZZQIPCIUWKHK-UHFFFAOYSA-N 499.662 3.473 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 4400724 BFMJGDUDGRURIH-XMMPIXPASA-N 491.573 3.233 0 40 JGAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(C)C 4522124 SDWZPOSAKWLGAT-NRFANRHFSA-N 497.577 3.069 0 40 JGAB CC(C)C[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O 5706584 VJQUIGYOYVRKLG-RTWAWAEBSA-N 457.596 3.231 0 40 JGAB CC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5732558 ATJSIKOSXMUARL-DFWAIWNTSA-N 490.530 3.015 0 40 JGAB COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 6134223 FAFKOPAJWCNCQW-HXUWFJFHSA-N 487.626 3.121 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1 6501282 BWKRSTFVURAZMD-LJQANCHMSA-N 498.584 3.063 0 40 JGAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 8720531 WUVLNYVPGRODOF-UHFFFAOYSA-N 474.380 3.387 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1S(=O)(=O)N1CCC(C)CC1 8755058 KRQUTNXRTSRPJL-UHFFFAOYSA-N 451.614 3.036 0 40 JGAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)ccc2N1 8861449 BKXIWKHAKQVIJE-UHFFFAOYSA-N 465.487 3.353 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8862154 GAFIQFBLXISWDI-UHFFFAOYSA-N 464.547 3.491 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(c2ccc(O)cc2)CC1 9111758 UNGLXMSBGXUYDV-JOCHJYFZSA-N 497.596 3.410 0 40 JGAB COc1ccc([C@H](CNC(=O)CSc2nnnn2-c2cc(C)ccc2C)N2CCCC2)cc1 9127793 VELIXLLPKOJZCN-QFIPXVFZSA-N 466.611 3.333 0 40 JGAB Cc1cccc(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(F)c(F)c2)C(=O)CS3(=O)=O)c1 9320093 XYKYHPZIFJZTLZ-DEOSSOPVSA-N 468.481 3.434 0 40 JGAB CCCCn1c(=O)n(CC(=O)Nc2cc(C)ccc2OC)c(=O)c2c1ncn2CCC(C)C 9468479 QJHHJLMFOMSZRS-UHFFFAOYSA-N 455.559 3.162 0 40 JGAB Cc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1C 9578300 PVGQKXWTSJTWHQ-UHFFFAOYSA-N 460.563 3.444 0 40 JGAB Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1 9578675 TZKKNMKTQLVPNM-UHFFFAOYSA-N 464.526 3.275 0 40 JGAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1F 9631960 DSFYLDGGTIWHIG-AWEZNQCLSA-N 473.530 3.320 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1C 9632483 SVKOANKCOUPWCG-UHFFFAOYSA-N 479.624 3.062 0 40 JGAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 9812971 RIWNJGCNIBPPQD-MRXNPFEDSA-N 451.527 3.231 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 9863362 MASDRCKVJCUSBS-FNZWTVRRSA-N 463.534 3.287 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc2N2CCCCC2)cc1 9867578 PVOFWDPKAYSKHV-UHFFFAOYSA-N 494.621 3.236 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9883552 FQDQLXYCEYRRSV-NRFANRHFSA-N 488.496 3.336 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 9969298 TWIVXBPXSYYHSU-SFHVURJKSA-N 452.891 3.124 0 40 JGAB Cc1cccc(NC(SCC(=O)Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973909 USNBUHFCIZNIDH-UHFFFAOYSA-N 456.499 3.180 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2C)cc1OC 10041624 XBCCWEVEEXMTRR-PKNBQFBNSA-N 481.578 3.201 0 40 JGAB CCc1ccc(-n2c(S[C@@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 10088959 DWHJBAMMWJYYNS-FXAWDEMLSA-N 499.658 3.464 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12391318 LWEGLHQWDXVJLK-KRWDZBQOSA-N 494.349 3.160 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 12604994 XWGACZWOABVOAK-UHFFFAOYSA-N 496.541 3.002 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)CC1 12643364 PWOALSMCXPLDRD-UHFFFAOYSA-N 487.582 3.379 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)nnc1N1CCOCC1 12797826 UORFWOHVEHVCLV-IBGZPJMESA-N 497.621 3.368 0 40 JGAB COc1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1S(=O)(=O)N(C)C 12803451 LUONTFKXZQBTEZ-UHFFFAOYSA-N 477.764 3.379 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)CC2 12891963 KILPCRBGBBJBLN-QFIPXVFZSA-N 463.534 3.292 0 40 JGAB biogenic Cc1ccc(Cl)c(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1Cl 12902389 HFNQTYWGNWVYRH-UHFFFAOYSA-N 456.395 3.388 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1Cl 12913446 FCSXSQGWMYXNGU-SFHVURJKSA-N 450.944 3.086 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1 12977978 JLEVTUYZFPDVIB-MRXNPFEDSA-N 462.543 3.265 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)CC2)cc1 13070770 HBNUYFOSTBKRMD-UHFFFAOYSA-N 476.042 3.394 0 40 JGAB Cc1cn2c(=O)c(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cnc2s1 13117836 LOQDJHFPTVPWIO-UHFFFAOYSA-N 458.496 3.257 0 40 JGAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O 13121067 GGPMOHCRWOQUEL-ZDUSSCGKSA-N 461.931 3.184 0 40 JGAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)[nH]n2)c(O)c1 13121750 BTHJJVZGYFGKMA-HZPDHXFCSA-N 470.551 3.141 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1 13164879 OBLJOWPMIQREGQ-MUUNZHRXSA-N 470.573 3.260 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc(OC)c1OC 13748616 VUEQPAZULUNLOB-YBEGLDIGSA-N 474.336 3.154 0 40 JGAB Cc1c(NC(=O)CSc2nc(O)cc(-c3cccs3)n2)c(=O)n(-c2ccccc2)n1C 14944638 NNYSCEUSMKONEM-UHFFFAOYSA-N 453.549 3.439 0 40 JGAB C[C@@]1(Cc2ccccc2)OC(=O)N(CCN2C(=O)O[C@@](C)(Cc3ccccc3)[C@@]2(C)O)[C@@]1(C)O 15321439 CEXVPGAEWLYXEM-ASDGIDEWSA-N 468.550 3.311 0 40 JGAB CC(=O)N[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)C(C)C 15560706 AOGOQNXFMCCGOD-XMMPIXPASA-N 471.623 3.429 0 40 JGAB CCc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16010252 IVMSTAWTXQNUGE-IMBSWCNGSA-N 485.515 3.261 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)ccc1Cl 18948411 HMSPWTDUFFSZIM-UHFFFAOYSA-N 491.953 3.061 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(C)c1 19283777 XDVUWDGQVIHNNR-UHFFFAOYSA-N 496.593 3.110 0 40 JGAB O=C(CN1CCN(C(=O)CSc2ccccc2)CC1)Nc1ccc(OC(F)(F)F)cc1 19603575 JKRQISDGZKRCGT-UHFFFAOYSA-N 453.486 3.460 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007207 NQVOXUQKVUUEEB-NRFANRHFSA-N 482.558 3.319 0 40 JGAB COc1ccccc1-n1c(=O)n(CC(=O)N[C@@H](C)c2ccccc2)c(=O)c2c(C)cc(C)nc21 20353595 MTQKOUDNSWAJRP-SFHVURJKSA-N 458.518 3.050 0 40 JGAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C 20467086 KXCDQVZBMCDCMY-JQARJTFOSA-N 462.606 3.423 0 40 JGAB biogenic,in-vitro CCCN1CCc2c(sc3c2c(NCCc2ccc(OC)c(OC)c2)nc2nnnn23)C1 20517651 GWOAGHOOJVWMJU-UHFFFAOYSA-N 453.572 3.174 0 40 JGAB O=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1CCc1ccccc1)CCCCC3 20518849 LLZFMUUAFXOJRP-UHFFFAOYSA-N 453.608 3.069 0 40 JGAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCC(Cc2ccccc2)CC1 22250226 LWBGNCAQZBIAPQ-UHFFFAOYSA-N 493.025 3.221 0 40 JGAB Cc1sc2nc(CN3CCN(C(=O)CCc4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C 23936328 MNVLIKHKOALBNG-UHFFFAOYSA-N 467.620 3.488 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 24189493 IFKBIJOKSOJPIU-UHFFFAOYSA-N 459.587 3.139 0 40 JGAB C[C@@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccccc2S1 29573713 QHPXQLAUAZRGQK-MRXNPFEDSA-N 462.593 3.386 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2scc(-c3ccccc3)c12 30569596 FXADRTQCMXPCLM-UHFFFAOYSA-N 466.588 3.158 0 40 JGAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 32738155 PFUVKSCFZIRLEE-UHFFFAOYSA-N 459.458 3.282 0 40 JGAB Cc1cc(COC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)on1 32829988 QVOYPLBPMBWNHN-SFHVURJKSA-N 456.524 3.153 0 40 JGAB COc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Cl)c1OCC(=O)Nc1ccccc1F 33552605 QOHBCRDXGBJXEJ-UHFFFAOYSA-N 463.874 3.260 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3cccnc3)n2)cc1 35682956 QTVNRTWSMRNCMD-IBGZPJMESA-N 491.573 3.100 0 40 JGAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40397178 ILCAGGVGPQKKTQ-UHFFFAOYSA-N 473.464 3.389 0 40 JGAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2ccccc2F)CC1 67262412 DLWJMRDBRLKMGV-UHFFFAOYSA-N 463.488 3.180 0 40 JGAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)c(C)c1C 89502521 MKPBYHUYDQFWEZ-UHFFFAOYSA-N 465.566 3.452 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(C(=O)OCC)ccc21 100877222 LBVUNYCPFNAIHO-IZHYLOQSSA-N 480.498 3.290 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 101109400 UVXRJCQYYNJNSH-RBUKOAKNSA-N 493.321 3.481 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@@H]3C2=O)cc1 101311516 JQKRKNLNRIVFHV-IRXDYDNUSA-N 483.282 3.001 0 40 JGAB COc1ccc(C2=NN(c3ccccc3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]23)cc1 103519368 UYUXISBWODJUMD-LADGPHEKSA-N 455.470 3.403 0 40 JGAB C[C@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108859090 OLZCFLHZKVFRNW-DWRORGKVSA-N 466.575 3.098 0 40 JGAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1 167232067 XIOWUXNPAXEYQQ-AWEZNQCLSA-N 453.524 3.044 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222435115 UPULITDNGUQDQQ-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Br)c1ccc2c(c1)OCCO2 223201857 PGOBPUAFVMQFKZ-UHFFFAOYSA-N 469.357 3.405 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 223502985 DUPNVZXWPPJNOZ-GOSISDBHSA-N 458.555 3.425 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)NC(C)C 223599827 BZBJLBHBNYFQIY-UHFFFAOYSA-N 478.958 3.358 0 40 JGAB C[C@]1(C2CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)CN(Cc2ccccc2)C(=O)O1 257252093 JTOAAEQMJZGQQQ-RUZDIDTESA-N 452.507 3.413 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1ccnc1 257296439 RCWAIGREVGYTOO-AREMUKBSSA-N 485.556 3.142 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260965678 LRSYMKKKZJQLGF-SFTDATJTSA-N 473.639 3.256 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1F 408557129 LFVWUIDFCVPWIG-UHFFFAOYSA-N 458.467 3.294 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)cc2)c1 408600595 BCIOZFGHNBSCRM-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nnc(-c4ccccc4)o3)CC2)cc1 408714376 PRJPFGOPBNODNJ-UHFFFAOYSA-N 454.552 3.104 0 40 JGAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409063938 FGSIKEXLTRCEMG-MDBUFAAASA-N 488.493 3.450 0 40 JGAB CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OC 585272057 KZEBCLZJRSOTOG-MHZLTWQESA-N 499.583 3.315 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCn2c(cc3ccccc32)C1 1636865672 XLHMCCOEVIZACY-OAQYLSRUSA-N 457.621 3.474 0 40 JGAB O=C1CN2CCN(C(=O)Nc3ccccc3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594602 ONXCZNKPKCKICJ-LJQANCHMSA-N 461.497 3.437 0 40 JGAB CCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(SC)cc2)cc1 839951 DGRLSQGYZPHCAL-IBGZPJMESA-N 464.609 3.298 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1)OCCO3 919458 ZNERNDAAYWEGMY-UHFFFAOYSA-N 481.505 3.225 0 40 JGAB O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)c1ccc(Br)cc1 1582391 UTLBSYBMRWJKBX-AWEZNQCLSA-N 474.092 3.479 0 40 JGAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)ccc23)cc1 2122385 NVMAUAQYBHFRIK-QHCPKHFHSA-N 489.480 3.365 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2788293 WSIANDKIPIVSAW-VOSMRYOYSA-N 464.591 3.138 0 40 JGAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)S(=O)(=O)c1cccc(Cl)c1 3287878 JLLHBEACUZKHMT-UHFFFAOYSA-N 491.919 3.455 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc2c1 6176777 ZFZSUMWTBMPPEW-HYBUGGRVSA-N 472.549 3.244 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnnn3-c3ccc4c(c3)OCO4)sc2c1 6631269 JGHWGPKTXIBIKP-UHFFFAOYSA-N 456.509 3.130 0 40 JGAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5ccc(C(C)=O)cc5)CO[C@H]34)n2)cc1 8297327 QKUOPPCKNIULIM-CJRSTVEYSA-N 489.532 3.123 0 40 JGAB biogenic,in-vitro CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)cc2)CC1 8719464 RLSALKUDPVQVEV-RUZDIDTESA-N 464.522 3.057 0 40 JGAB Cc1nc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c2c(C)c(C)sc2n1 8860779 YMCGCEUDCMMENA-NRFANRHFSA-N 455.565 3.207 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(C)(=O)=O 9192606 PUCLCIWGGNXWNA-UHFFFAOYSA-N 466.003 3.080 0 40 JGAB Cc1ccc(O)c(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 9295432 WAEIISSDJKXNAU-UHFFFAOYSA-N 452.540 3.197 0 40 JGAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NN1C(=O)NC2(CCCCC2)C1=O 9335975 GKZOULOWHGQDDK-UHFFFAOYSA-N 479.566 3.139 0 40 JGAB COc1ccc(NC(=O)CSCCOc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCOCC1 9336142 RIFSBCVESQMUHL-UHFFFAOYSA-N 494.635 3.084 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@H](c3ccccc3)C3CC3)CC2=O)cc1 9364938 GULFHVQHWSRDPQ-GBXCKJPGSA-N 469.607 3.338 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)C1=O 9365035 ITWTYTNNYPGKLW-DEOSSOPVSA-N 476.562 3.125 0 40 JGAB CCCCn1nc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O 9428787 VORNZTHSRINFQV-UHFFFAOYSA-N 476.533 3.416 0 40 JGAB CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(=O)OCC)C2 9599596 QRCZMCYKWLWLLB-UHFFFAOYSA-N 494.591 3.242 0 40 JGAB CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)N[C@H](C(=O)O)C(C)C 9616280 SFDIGSAMMHXHMD-QHCPKHFHSA-N 490.516 3.207 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl 9662379 UJJLHTDTRDBVPK-SFHVURJKSA-N 463.383 3.235 0 40 JGAB Cc1c(Cl)cccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12 9713383 RCOWRUUPYBRRKC-UHFFFAOYSA-N 463.925 3.150 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3=O)CC2)c1 9728300 LVKAAPBMWGISLF-UHFFFAOYSA-N 469.563 3.055 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1 9740515 VRDDGIOIPPNVOU-SFHVURJKSA-N 477.608 3.175 0 40 JGAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1cccc(C)c1 9761586 HESSHDDTIQYVEP-UHFFFAOYSA-N 493.335 3.248 0 40 JGAB COc1ccc(CCNC(=O)[C@H](C(=O)c2ccc(Br)cc2)n2ccccc2=O)cc1OC 9763240 BIVVBEQLYIARQP-QFIPXVFZSA-N 499.361 3.411 0 40 JGAB 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O=C(CS(=O)(=O)c1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944598 OLPBXXJRKKRLHU-ZDUSSCGKSA-N 476.967 3.124 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 14184962 XYBLPEVAKUYZLI-AWEZNQCLSA-N 452.565 3.476 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)[C@@H](C)CS4(=O)=O)cc3Cl)CC2)c1C 15858366 WPRYOIOWVWANHJ-INIZCTEOSA-N 475.998 3.232 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O)Nc1ccccc1N1CCOCC1 16525175 FPXKJLKUCKSKOZ-BKUYFWCQSA-N 491.525 3.305 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccccc1)S(C)(=O)=O 20459759 ITDYICSKWGYBTM-NRFANRHFSA-N 488.591 3.066 0 40 JGAB COc1cc(OC)c(C2=CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)c(OC)c1 22089292 GQPBSMPHXSKKFG-UHFFFAOYSA-N 459.568 3.186 0 40 JGAB CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2 22990147 OOIDWYWGYYMHQT-UHFFFAOYSA-N 488.440 3.105 0 40 JGAB Cc1cc(C(=O)COC(=O)CSc2cccc[n+]2[O-])c(C)n1C[C@@H]1COc2ccccc2O1 23295462 KDKLIIAEZPIIQE-GOSISDBHSA-N 468.531 3.097 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(CN3CCO[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCCC1 25058087 XDPACSFEBACRRC-IBGZPJMESA-N 487.622 3.343 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32671954 AHABXEGKAILGSW-MAUKXSAKSA-N 487.603 3.311 0 40 JGAB CC(C)C[C@H](C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)N1C(=O)c2ccccc2C1=O 32835924 XXYOSAAPWPHPLI-MRXNPFEDSA-N 459.428 3.075 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)CC1 32889000 DDDOALJUPYBZEJ-JPYJTQIMSA-N 469.969 3.290 0 40 JGAB CSc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c1 32996208 TXJXFJPBHQRRDW-UHFFFAOYSA-N 468.564 3.487 0 40 JGAB COc1ccc(CCNC(=O)c2snc(C(=O)NCc3ccccc3Cl)c2N)cc1OC 33171875 OJYRQTBTEFUJII-UHFFFAOYSA-N 474.970 3.298 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)c1 38487390 QNPINRZXIQHVTN-UHFFFAOYSA-N 478.896 3.120 0 40 JGAB COc1ccc([C@@H](C)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1Br 40004983 AFWKDSPXDZZZHO-CYBMUJFWSA-N 456.362 3.047 0 40 JGAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O 40205454 FLCCNUYNBCEBCN-YFSUGGEGSA-N 488.587 3.148 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945414 LAGSCDPSFQEQRH-QFIPXVFZSA-N 484.959 3.368 0 40 JGAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945799 PEVUQLZDSBYRSU-QHCPKHFHSA-N 468.573 3.405 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1 57050856 ADFZYLNYXQQAAX-UHFFFAOYSA-N 456.930 3.377 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641075 MIDFMLRYASZRHZ-DEOSSOPVSA-N 492.580 3.332 0 40 JGAB COc1ccc(-c2noc(CCC(=O)OCc3cc(=O)oc4cc(NC(C)=O)ccc34)n2)cc1 57713405 CYKAJQRTTNZCBV-UHFFFAOYSA-N 463.446 3.486 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)NCC(=O)NCc3ccccc3)cc2)c1C(F)(F)F 62613706 HTMZMCSUJOZUNX-UHFFFAOYSA-N 474.439 3.114 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CC(=O)Nc4ccccc43)Oc3cc(C)ccc32)cc1 64986081 HLSWRGPWXGIZOF-QHCPKHFHSA-N 477.542 3.245 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286089 CJLBQLLGNHANNE-XMMPIXPASA-N 498.530 3.161 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)c1 100398861 WIJDFVZEQWLGBO-JANJSGBHSA-N 498.535 3.211 0 40 JGAB Cc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 101342722 WKYRGINHWHAMES-YTSMVRMISA-N 455.436 3.445 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3ccccc3Cl)CC2)cc1 101478133 FUJULDCAIOEITB-HDICACEKSA-N 478.014 3.488 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222504844 LFRDEIFRHOJSQS-KRWDZBQOSA-N 480.030 3.393 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223050172 BOYGOTZHQGLOHP-QFIPXVFZSA-N 459.612 3.095 0 40 JGAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)n2)cc1 223619983 WEHWGAJWVLYUCT-UHFFFAOYSA-N 470.551 3.255 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 223801545 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O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(C1CCCC1)[C@H]3C(=O)NC1CCCCC1 245229953 ISEXPHXRTHUVGR-ZDTQQCKLSA-N 463.578 3.167 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1OC 252346788 CREKLQNYVJDFPW-OXCBMLQPSA-N 481.508 3.454 0 40 JGAB CC(=O)N1CCN([C@H]2CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]2O)CC1 257287482 PQEBWGSKMFEEHE-DQEYMECFSA-N 472.029 3.408 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)CCN2C)c1 257334551 YGKOBQDGLFVDBU-QHCPKHFHSA-N 474.561 3.158 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260863258 BNZJUQQLKIKWSX-SFTDATJTSA-N 473.639 3.401 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1C 408557352 GTAXQNYRJPRMEK-KRWDZBQOSA-N 462.568 3.450 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 409392586 RRWSZLOCQFBAPP-UHFFFAOYSA-N 466.567 3.003 0 40 JGAB COc1cc(CN(C)C[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCC(C)CC1 585272800 JRDDRLXWMGXXHX-HHHXNRCGSA-N 468.642 3.274 0 40 JGAB COc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cn1 643571708 QPISABYIEKYELQ-UHFFFAOYSA-N 467.566 3.322 0 40 JGAB CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCN(c2ccc(C)cc2)CC1 2037956991 CACPUNZEWUTQJS-POTDNYQPSA-N 457.659 3.237 0 40 JGAB Cc1ccccc1-n1ncc2c(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ncnc21 1346327 HHEHUMYHJCLMNY-UHFFFAOYSA-N 482.591 3.105 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1 2723522 ZUSPGRLDGZFPJH-UHFFFAOYSA-N 460.512 3.037 0 40 JGAB O=C(OCc1csc(Nc2ccccc2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3525448 BSUZHVVYZRURSB-UHFFFAOYSA-N 459.549 3.265 0 40 JGAB O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1 4093338 OIFTUXDRYUGIFJ-UHFFFAOYSA-N 480.565 3.397 0 40 JGAB CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6193238 KJKQGMCIRJBCMJ-UHFFFAOYSA-N 470.595 3.458 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1 6500991 QKOZKWIELMKMFL-FQEVSTJZSA-N 494.596 3.474 0 40 JGAB COC(=O)c1cc(NC(=O)Cn2nc(-c3ccccc3)c3c(c2=O)CCCC3)cc(C(=O)OC)c1 8613936 QAQBZMBWFVUDHV-UHFFFAOYSA-N 475.501 3.001 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1cccnc1)CC2 8764384 HPMFWODTIZDNBN-BVZFJXPGSA-N 474.561 3.461 0 40 JGAB biogenic CCOc1cc(/C=N/NC(=O)c2cc(Br)ccc2OC)ccc1OCC(=O)O 8812909 FOHBOGNWEMZDPO-UFFVCSGVSA-N 451.273 3.084 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc(Br)ccc1O 8883426 ANMJTFXKPJVNML-UHFFFAOYSA-N 455.692 3.062 0 40 JGAB CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9119309 HXXGEFTURBCZPP-UHFFFAOYSA-N 473.570 3.144 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccccc3F)n1C1CC1)n2C 9202215 SGJIQDKKPZTBIY-UHFFFAOYSA-N 469.546 3.248 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)N2CCc3ccccc32)n1C 9328069 PTYUGTCPVIVDGY-QFIPXVFZSA-N 493.589 3.352 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1 9441960 XTQCZVQQPMUURT-UHFFFAOYSA-N 485.616 3.433 0 40 JGAB Cc1cc(C)c(C(=O)COC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1C 9509881 WPXSKBBKXYKYQZ-UHFFFAOYSA-N 465.333 3.191 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cccnc2OCC)NC(=O)N[C@H]1c1ccc(Cl)cc1 10022746 GPFCIOJAQQSRKN-SFHVURJKSA-N 459.886 3.162 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1Cl)c1ccccc12 10335481 IGUYQJNHOZQOPT-JOCHJYFZSA-N 472.954 3.311 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c(C)c1 10447342 ZSQIQCDZVPLBDH-UHFFFAOYSA-N 462.524 3.085 0 40 JGAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCC(Cc2ccccc2)CC1 11161712 RJFGFTIWHATAKM-UHFFFAOYSA-N 451.519 3.445 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1 12480461 INWYUQPMQDYYIW-UHFFFAOYSA-N 450.518 3.188 0 40 JGAB CCc1ccc2c(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)coc2c1 12768033 NYQCDCZIFYFGPI-UHFFFAOYSA-N 458.536 3.206 0 40 JGAB COc1ccc([C@H]2N(C(=O)CN3CCCC3)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12867538 SSUALDAAODQPGB-DEOSSOPVSA-N 457.596 3.021 0 40 JGAB CCN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC(=O)Nc1cc(Cl)ccc1Cl 13038101 GWGYOVNUTGPCRW-UHFFFAOYSA-N 487.409 3.143 0 40 JGAB Cc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2cc(C)c(Cl)c(C)c2)CC1 13039803 IISSBVHHOIVNLZ-UHFFFAOYSA-N 450.004 3.282 0 40 JGAB O=C(NCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Br)o1 13057811 ISAUWVKPIOLDCL-UHFFFAOYSA-N 495.683 3.188 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 13127923 QUNQZHLFVKYODR-KRWDZBQOSA-N 481.578 3.054 0 40 JGAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2cccs2)c1 13128206 LPVQCDUQBSUZCS-GOSISDBHSA-N 456.593 3.491 0 40 JGAB O=C([C@@H]1CN(C(=O)Cc2csc(-c3ccc(F)cc3)n2)c2ccccc2O1)N1CCOCC1 13128898 SMLZEVPHDUGZRE-NRFANRHFSA-N 467.522 3.145 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)c(C)c1 13145977 UHHZQPIJNCWXND-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCCc1ccccc1 13501584 YHFMZICCYMOFJS-UHFFFAOYSA-N 468.554 3.389 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1cc(=O)n2cc(C)ccc2n1 14066337 CJFZQQUOSWCUAL-UHFFFAOYSA-N 483.480 3.165 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)N2CCOCC2)cc1OC 14084637 NHIWKOFQHCQYEW-SFHVURJKSA-N 475.394 3.362 0 40 JGAB COc1cccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019276 FGHZYMSIMYEWHM-AWEZNQCLSA-N 453.524 3.041 0 40 JGAB COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1 15672671 CIFGDFRFOUWYEP-STWLZBDKSA-N 481.616 3.488 0 40 JGAB biogenic,in-vitro CCN(CC)C(=O)CSc1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1N 19298131 UGPYXWISZFIYSQ-UHFFFAOYSA-N 458.009 3.059 0 40 JGAB CCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OCC 19808143 IHTVEJSDYWRMQQ-DEDYPNTBSA-N 451.504 3.088 0 40 JGAB O=c1c([C@@H]2NCCc3c2[nH]c2ccccc32)c(O)n(-c2ccccc2)c(=O)n1-c1ccccc1 20611155 HRZMTJZYIVBRLN-DEOSSOPVSA-N 450.498 3.410 0 40 JGAB biogenic CC(C)[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCCO2 22789612 FRVQOGPCUWLGPR-MHZLTWQESA-N 498.599 3.057 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1C 22919568 HDLVLUOHAOODNC-GDLZYMKVSA-N 499.615 3.437 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12 23125484 CCCGYANJNUTHRF-UHFFFAOYSA-N 467.957 3.308 0 40 JGAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23967675 NDDVFMPQSMIYOS-UHFFFAOYSA-N 458.587 3.453 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1 25063872 DUJOLYTWLBWYEH-UHFFFAOYSA-N 494.061 3.291 0 40 JGAB CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2nc3ccccc3nc21 25089942 QSGKUABMLWTTIX-UHFFFAOYSA-N 485.569 3.478 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCCc2cn3ccccc3n2)c1OC 25527510 UWSBYBWLJMIJIO-UHFFFAOYSA-N 498.536 3.264 0 40 JGAB COc1ccc(N[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn1 30009435 KFTZEWFWOBUTRC-AWEZNQCLSA-N 452.964 3.357 0 40 JGAB CCOC(=O)c1sc2nc(COC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)nc(N)c2c1C 32848640 VORRCTFIGGXWLB-QGZVFWFLSA-N 488.541 3.396 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O 32869024 QNXJYNZTNBJKBY-HXUWFJFHSA-N 475.636 3.251 0 40 JGAB Cn1c(SCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)nc2ccccc21 32983182 IARJGIVELXVIGY-INIZCTEOSA-N 463.563 3.110 0 40 JGAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 32996048 UWEPMVKYXSHRHB-UHFFFAOYSA-N 466.515 3.310 0 40 JGAB Cn1cc(C(=O)NCCC2=CCCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310026 IHNAFRKABRQUCH-UHFFFAOYSA-N 492.045 3.205 0 40 JGAB CCCSc1ncc(Br)c(C(=O)NCCC(=O)NCc2ccc(C)cc2)n1 46086867 CDYZXALXVSTRBO-UHFFFAOYSA-N 451.390 3.486 0 40 JGAB O=C(CCn1c(=O)c2ccccc2n2c(=O)n(Cc3ccc(F)cc3Cl)nc12)NC1CCCCC1 48988745 JXRKAQMPOUUPDS-UHFFFAOYSA-N 497.958 3.491 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c1 64590646 QYASNHDQRZIEID-UHFFFAOYSA-N 497.558 3.495 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1 67255465 GPUZVSGTKCCCFM-UHFFFAOYSA-N 482.953 3.434 0 40 JGAB O=C1C[C@@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(Cl)cc1 100191399 MAVOSKMDXGDCBF-HSZRJFAPSA-N 470.976 3.398 0 40 JGAB CCOC(=O)C1=NN(C(=O)Nc2ccccc2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100914087 YPCUATVOJGYEHQ-WBVHZDCISA-N 474.395 3.030 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1C 105031100 DQGZQYSGKQQYAC-QGZVFWFLSA-N 484.547 3.190 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 222885171 FKISTIKKJUMVJG-UTKZUKDTSA-N 458.530 3.098 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)sc2c1CCCC2 223353697 HXVULBVIMKOXNH-GOSISDBHSA-N 450.582 3.375 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223832017 IPQWKRBFJDTCLN-SFHVURJKSA-N 480.030 3.212 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCC1 223864442 WTBGUPBKTVHONO-HNNXBMFYSA-N 482.649 3.088 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225223115 TYDZFQCIKFTLTP-DLBZAZTESA-N 481.565 3.063 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225433536 CZSCLHYJKYSIFC-JOCHJYFZSA-N 494.057 3.482 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2ccc(=O)c3ccc(Br)cc32)CC1 225741548 MYCMWARFCOUDLN-UHFFFAOYSA-N 456.340 3.121 0 40 JGAB Cc1nc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)co1 257204423 AUNZHXPGTUEFBX-UHFFFAOYSA-N 461.946 3.187 0 40 JGAB Cc1nc2cc(CCC(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)ccc2[nH]1 257260334 LCJIJODZKRAVGJ-AREMUKBSSA-N 458.566 3.237 0 40 JGAB Cc1nc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)co1 257265618 LZLVZXHBOAVGST-UHFFFAOYSA-N 474.989 3.102 0 40 JGAB Cc1nc(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)sc1C 257271317 MXUYREPIRVNTIM-JOCHJYFZSA-N 493.681 3.231 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21 260767895 QJNCTQXASBYZJD-OAHLLOKOSA-N 450.929 3.024 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 260887932 KRHUELJPBIWGCN-MSOLQXFVSA-N 480.030 3.438 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260945383 USHQLNLDCQSROE-LSDHHAIUSA-N 473.016 3.084 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)c1 408555961 YDLKKBDSYXYDOV-INIZCTEOSA-N 452.960 3.074 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCc1ccncc1 408556040 BYMOIMOKJBSDHQ-UHFFFAOYSA-N 476.352 3.340 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cc(C)cc(C)c1 408624405 UFJJRYLVEVJURM-UHFFFAOYSA-N 470.595 3.219 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OCC)cc3)C2)cc1 408653708 FMHCLLBFTPLYPK-SFHVURJKSA-N 468.506 3.187 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)cc1 409033815 MABWGEDFJJCZLR-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCCCCn3c(O)nc4ccccc4c3=O)CC2)cc1 575616598 SSHYPNYUZNZXLR-UHFFFAOYSA-N 462.550 3.214 0 40 JGAB COC(=O)C[C@H]1c2cc3cc(OC)ccc3nc2Oc2cc(C)n(CCc3cnc[nH]3)c(=O)c21 604404149 DFJWDQGNUUCUEI-SFHVURJKSA-N 460.490 3.480 0 40 JGAB biogenic COc1cccc(CN2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)n1 1549166804 IUGODVDAXIAGNQ-DEOSSOPVSA-N 462.594 3.305 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2Cc1cccnc1 2037942966 TUYCIYAYJCMSEP-FTJBHMTQSA-N 486.620 3.487 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccnc1)Cc1cc2ccc(C)cc2[nH]c1=O 913716 QMGSBZRGANPAOP-UHFFFAOYSA-N 477.542 3.409 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 2140694 BGRVKZNDLXRQRZ-UHFFFAOYSA-N 467.547 3.140 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5ccc(F)cc5)o4)sc3nc2=O)cc1 2248210 LPLVPNHJUTZHLK-BKUYFWCQSA-N 461.474 3.057 0 40 JGAB Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2394645 QULAIYGZAMFOCF-UHFFFAOYSA-N 465.535 3.293 0 40 JGAB Cc1ccc2c(COC(=O)/C=C/c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3Cl)cc(=O)oc2c1 3376810 QLGJQENUPGQABE-JFDDCEBESA-N 476.938 3.376 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1 6577932 JLDKKPBPEFLXQV-UHFFFAOYSA-N 455.565 3.369 0 40 JGAB aggregator C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NCCC3=CCCCC3)cc2)C[C@@H](C)O1 8630260 WAGHNJYYPDBTIS-OTWHNJEPSA-N 478.611 3.037 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)c1 8833694 FHTNYTIAUWNARK-UHFFFAOYSA-N 481.574 3.467 0 40 JGAB Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 9113777 NKNDPLSVSOHORK-UHFFFAOYSA-N 496.541 3.007 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 9116558 CYBPAVXCWAGKNI-UHFFFAOYSA-N 483.480 3.003 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccc(F)cc4)nn23)cc1 9116749 PUOBYMINCVYWKU-UHFFFAOYSA-N 473.555 3.085 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)CC1=O 9128153 JXNCQIKBFDDUGX-VXGBXAGGSA-N 452.294 3.320 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)c1 9206083 IANWPLOLYZMYDV-UHFFFAOYSA-N 466.563 3.358 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 9234122 ACAJZKPYGXVVKT-DYESRHJHSA-N 485.968 3.314 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)c(C)c1 9264481 RCHOSEUWNVYQBU-UHFFFAOYSA-N 494.621 3.181 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(Cl)cn1 9284556 RPIOEEDQKJVJPW-UHFFFAOYSA-N 451.866 3.446 0 40 JGAB O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)N1CCC(Cc2ccccc2)CC1 9412787 UNKWHURPQAXGFN-UHFFFAOYSA-N 462.941 3.112 0 40 JGAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C1 9489403 VAWFVOGPXRFEDO-KBPBESRZSA-N 464.397 3.267 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2ccccc2o1 9493718 KNTPEOJMSPPOOG-UHFFFAOYSA-N 455.536 3.306 0 40 JGAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccsc1)OC2)C1=CC=CN2CCS(=O)(=O)N=C12 9594957 QIWGLBDDLAZAAQ-OAQYLSRUSA-N 476.507 3.036 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)c1 10443393 OCDVTPRLVQYCSI-UHFFFAOYSA-N 474.510 3.250 0 40 JGAB CCn1c(=O)n(CCC(=O)Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c2ccccc21 10449022 SNFUALFNNHGIRL-UHFFFAOYSA-N 499.618 3.371 0 40 JGAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 11660599 FWDBRMWRTGURFM-OAQYLSRUSA-N 471.579 3.240 0 40 JGAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12507496 LEWFOIIJSMBUHM-UHFFFAOYSA-N 464.469 3.038 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C1CC1 12541550 GZQVAPGELZOAQI-GFCCVEGCSA-N 456.973 3.073 0 40 JGAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)c1 12609516 YUSYRLIATYQJMG-GOSISDBHSA-N 462.641 3.062 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12744629 IHXAXSOHHIMGSW-INIZCTEOSA-N 493.559 3.374 0 40 JGAB Cc1sc2ncnc(N3CCC(C(=O)N(CC(C)C)[C@@H]4CCS(=O)(=O)C4)CC3)c2c1C 12794942 BJJRXRFSCDATPB-GOSISDBHSA-N 464.657 3.196 0 40 JGAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12888316 PDJITWWWVZFOCM-KRWDZBQOSA-N 470.975 3.467 0 40 JGAB CCN(Cc1ccc(Br)s1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 12910297 AQEDOJBOZSDGKP-UHFFFAOYSA-N 473.414 3.194 0 40 JGAB COc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1S(=O)(=O)N1CCCCCC1 12995417 LDYLRNKRUJGSOR-UHFFFAOYSA-N 491.654 3.125 0 40 JGAB CCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCCO3 13503645 CAOLYDKEPZLLIV-UHFFFAOYSA-N 467.547 3.238 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13678678 CKZWJZANDFYFJM-QFIPXVFZSA-N 466.515 3.209 0 40 JGAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 14198706 AJVGVOULPAVIDT-IBGZPJMESA-N 487.530 3.313 0 40 JGAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 15952200 RHWUKUUNTSTCTN-IBGZPJMESA-N 455.580 3.415 0 40 JGAB CSCC[C@H](C(=O)OCc1cc(=O)oc2cc(C)ccc12)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 16361646 SNZNUHOJPHZRGJ-GBESFXJTSA-N 457.548 3.442 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC(C)C)cc5)CC4)ncnc32)cc1 17052385 AYOWDIGSEMXLFL-UHFFFAOYSA-N 457.538 3.269 0 40 JGAB O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 17168740 PQOHCHSPDFIBOE-UHFFFAOYSA-N 461.893 3.471 0 40 JGAB CCOC(=O)C/N=c1\nc(SC)sc2c(C(=O)OCC)nc(Sc3ccccc3)n12 17991572 WTMAVTGBKXBWRC-LVZFUZTISA-N 464.594 3.304 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)CC2=O)cc1Cl 18158532 OBSHNKLWZGSHCZ-HOCLYGCPSA-N 469.929 3.168 0 40 JGAB CCN(CC)CCNC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)NCCN(CC)CC)c1 19015443 RZEZYECQDHGMEX-UHFFFAOYSA-N 476.710 3.439 0 40 JGAB O=C(c1ccco1)N1CCN([C@@H](c2cccs2)c2nnnn2Cc2ccc(F)cc2)CC1 19342121 FRRYRGWWSCLMGT-FQEVSTJZSA-N 452.515 3.062 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Br)cc2F)Oc2ccc(Cl)cc21 20459447 GWWVNIXFIKWONS-OAHLLOKOSA-N 463.712 3.407 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3OC)CC2)cc1 21002306 KYRGPCNWZZCUBO-UHFFFAOYSA-N 459.612 3.007 0 40 JGAB C/C=C/c1cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc(OC)c1OC 24072665 RJFZWWZAVUFVFG-IHHMQQGQSA-N 461.584 3.182 0 40 JGAB COCCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc1 24873798 IKDJFJYHLMPIEX-UHFFFAOYSA-N 458.511 3.473 0 40 JGAB O=C(NCCCn1cnc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25169934 PADFVFQHEYCWCL-INIZCTEOSA-N 497.440 3.220 0 40 JGAB CCCn1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3 28555911 XKVDXYUSSDQFHF-UHFFFAOYSA-N 468.941 3.194 0 40 JGAB O=C(/C=C/c1cccs1)N1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 32930575 UFMRJKXMIVSEDA-GQCTYLIASA-N 473.545 3.263 0 40 JGAB CCOC(=O)[C@@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 34931394 PTPBHKHVSWNVMZ-RIFZZMRRSA-N 480.468 3.385 0 40 JGAB CC1=C[C@@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442742 VXELBHFPCOZLCL-FKBYEOEOSA-N 476.629 3.479 0 40 JGAB biogenic,in-vitro CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12 35528573 OVEWMUORCKVBLK-UHFFFAOYSA-N 464.595 3.043 0 40 JGAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCCOC)c4ccccc34)NC2=S)cc1 39556428 OQQPMZGZVSZDRA-JCMHNJIXSA-N 492.601 3.455 0 40 JGAB CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(Cl)cn4)C3)cc2C[C@H]1C 40149847 PVOBCGXCMFPKTE-ZBFHGGJFSA-N 476.986 3.072 0 40 JGAB CC[C@@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(OC)cc(OC)c1 46047683 KATUVHLYZBGHCI-HXUWFJFHSA-N 495.561 3.415 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 52569880 CCCLHAZVEYJBFR-DEOSSOPVSA-N 454.571 3.371 0 40 JGAB CC(C)CCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952520 JLJKKDXCAHNXRH-UHFFFAOYSA-N 479.412 3.098 0 40 JGAB COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414927 BAUJNGHCDKXJBL-IBGZPJMESA-N 478.977 3.110 0 40 JGAB C[C@H](CNC(=O)c1cc2nc(N(C)C)n(-c3ccc(Br)cc3)c2s1)N1CCOCC1 71811791 PCZOBQVASPLCGA-CQSZACIVSA-N 492.443 3.366 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 101342548 RDDGNSLBYTYWLW-MUFBNLQYSA-N 493.947 3.256 0 40 JGAB CCn1c(N[C@@H]2CC(=O)N(c3ccccc3I)C2=O)nc2ccccc21 102147948 CUGGDYALRINWPH-CQSZACIVSA-N 460.275 3.405 0 40 JGAB CC(=O)O[C@@H]1CC[C@@]23[C@@H](OC(C)=O)O[C@@]4(CC[C@@]2(O)C1)[C@@H]3CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@H]14 119088235 XZUMWGRIRBKDLD-MQTWYGIGSA-N 488.577 3.197 0 40 JGAB Cc1cc(N2CCOCC2)cc2c1N/C(=C1\C(=O)N=CC=C1NC[C@H](O)c1cccc(Cl)c1)N2 141747681 UGQMURPIMYALPH-INZAYJCZSA-N 479.968 3.352 0 40 JGAB in-vitro CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 223124412 QIAKMPSLXZLQFQ-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223259231 JHMZAVXPZUNIOY-BHIFYINESA-N 467.610 3.358 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3cccs3)no2)cc1 223362999 BQEUSHYLMUYSDL-ATVHPVEESA-N 450.476 3.487 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223476737 LARZKRSFHGBLCV-FQEVSTJZSA-N 480.030 3.010 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224105281 BSZFGTBBIOAPOF-SFHVURJKSA-N 480.030 3.150 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224240067 LAQYUBBYOYFWAH-NRFANRHFSA-N 480.030 3.358 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224606200 BLVFEJDXLLRWAA-JOCHJYFZSA-N 473.639 3.055 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 224865383 MZMOOEBZDDHUMQ-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225262528 QPCPTKBTDZLZFS-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225357607 BZJNMNHEVHGOQE-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257226389 FKMCQZJDJTUFLE-AVRDEDQJSA-N 474.989 3.276 0 40 JGAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257259893 LAOHIPSZBIAPBU-QGZVFWFLSA-N 451.976 3.050 0 40 JGAB CN(C)c1cccc(OCC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)c1 257286412 PLNDZOWMUFVBPD-QFIPXVFZSA-N 476.581 3.210 0 40 JGAB O=C1CCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)c1 257341714 ZLOPPVSCMBVYCB-AHWVRZQESA-N 489.012 3.108 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCCCO 408591328 LBQUDALGJPTCEZ-UHFFFAOYSA-N 466.865 3.037 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 408657869 PNUPVYSSJZBFPQ-HNNXBMFYSA-N 489.322 3.079 0 40 JGAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408990154 MYZNTAXLPSPJNH-LJQANCHMSA-N 498.386 3.240 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@](O)(COc2ccccc2)C1 585271119 HHZSOKUSWNGNQV-MUUNZHRXSA-N 492.620 3.135 0 40 JGAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)cc1 585272363 KIJLADBTYHPYTD-AREMUKBSSA-N 453.583 3.195 0 40 JGAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(OCCN3CCCC3=O)cc1)c1cn(C)c3cccc(c13)N2 604418572 XQKFMJDMELEYTN-RUZDIDTESA-N 484.556 3.380 0 40 JGAB CCOC(=O)CN1C(=O)[C@@H](Sc2nc(-c3ccc(OC)cc3)n[nH]2)CCc2ccccc21 684928 RYNBURSYIKHNDO-IBGZPJMESA-N 452.536 3.484 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@H]1C[C@H](O)CN1C(=O)Oc1ccccc1 714393 ODFGILQSJSICTC-WMLDXEAASA-N 466.275 3.172 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2-c2ccc(C)cc2)cc1 906702 JXGMNPVTPRFGGA-UHFFFAOYSA-N 454.552 3.114 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1C1CCCCC1 2350423 PJKGWQUYMQCAHO-WNCULLNHSA-N 458.562 3.335 0 40 JGAB O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1 2967970 PJDFICYTYKCMAB-HXUWFJFHSA-N 493.589 3.127 0 40 JGAB COc1cc(OC)cc(C(=O)OCC[C@@H]2CCCCN2C2=NS(=O)(=O)c3ccccc32)c1 3583404 HPVUOWHYQMBZPZ-KRWDZBQOSA-N 458.536 3.254 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)n1 6878478 DTFURVMEYPGWDC-UHFFFAOYSA-N 461.569 3.170 0 40 JGAB COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)NC2=S)cc1 8399613 KRHZDYVISMAFSW-CHHVJCJISA-N 493.335 3.192 0 40 JGAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c(=O)c12 8943370 DIAFXTWTXRARNI-NSHDSACASA-N 480.637 3.260 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 8969471 KZEUTKQNAREPMT-MKXGPGLRSA-N 455.301 3.346 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCC12CC3CC(CC(C3)C1)C2 9126016 SBQWUFJTTPZCQZ-UHFFFAOYSA-N 462.612 3.052 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1 9223259 HHOJNITZEOMSIN-UHFFFAOYSA-N 468.564 3.438 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCCC2)cc1 9317874 YXYHRCNWZCUDNL-QFIPXVFZSA-N 461.584 3.168 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)OCC)s2)cc1 9366891 PTSJBFXZMNQQEI-UHFFFAOYSA-N 486.641 3.256 0 40 JGAB Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9381086 BIZVKYNWHBWKHF-UHFFFAOYSA-N 473.620 3.070 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)c1 9468639 DLXKYSVPUARIRK-UHFFFAOYSA-N 467.370 3.217 0 40 JGAB Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)c1 9507599 GTGNFYGEOSUGIV-UHFFFAOYSA-N 458.458 3.209 0 40 JGAB CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 9508203 OOBVVSKGKZCBCD-UHFFFAOYSA-N 471.579 3.153 0 40 JGAB C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1 9519135 DJJKTVFBYHHYAE-KRWDZBQOSA-N 463.969 3.297 0 40 JGAB COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9642395 FETSTUGAILSJFQ-UHFFFAOYSA-N 466.559 3.251 0 40 JGAB Cc1cc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1C 9704251 SRLAORYSAVGNLU-UHFFFAOYSA-N 465.955 3.326 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1C 9750043 VMBGPRJPPYXGOT-OAQYLSRUSA-N 475.586 3.439 0 40 JGAB C[C@@H](OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9882245 UDADILNYYYTZJF-RRHAMDBCSA-N 467.519 3.413 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2CCCc1ccccc1 10967358 FKXILJOVRHHKKJ-UHFFFAOYSA-N 479.338 3.133 0 40 JGAB COc1ccc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)c(OC)c1 11906617 SFFHSZGTTCFCLP-UHFFFAOYSA-N 454.570 3.051 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c1 12563741 UQOFJQBHSJUBKM-UHFFFAOYSA-N 492.937 3.272 0 40 JGAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)n1 12566476 NXFBSRCOVCDPSU-UHFFFAOYSA-N 476.599 3.087 0 40 JGAB CCOc1ccc2c(c1)sc(=N)n2CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 12598864 KOSVQSUBVPANMF-UHFFFAOYSA-N 468.988 3.123 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12681139 KNZWEJXBPDZVRH-UHFFFAOYSA-N 484.607 3.190 0 40 JGAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 12688524 DMAHWJDWRNOIRA-INIZCTEOSA-N 456.486 3.314 0 40 JGAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12747675 ZKGMKXHEXNVUNR-LXGFQCHUSA-N 499.599 3.485 0 40 JGAB CCN1CCC[C@@H]1CNC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 12844928 MWNCIARKMOOLBC-CQSZACIVSA-N 461.444 3.358 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](CC(C)C)C(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 12880368 DAOMUQBOGIBMDY-WCVFVJKRSA-N 468.594 3.462 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 12925383 PPWBCGXDGXVBCJ-JWOSDPRPSA-N 454.523 3.125 0 40 JGAB COc1ccc([C@H](CNC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)N2CCCC2)cc1 12982058 MHWDMQFIEVOGFN-VGNXUAKHSA-N 498.649 3.160 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)cc1 13039161 FFNCQQDQHUCSIP-UHFFFAOYSA-N 475.998 3.290 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)CC2)cc1 13109322 HBFWTMRHNJXUCY-UHFFFAOYSA-N 498.674 3.350 0 40 JGAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)no1 13113186 FHLAJCVDDSZMHR-UHFFFAOYSA-N 488.591 3.252 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N2CCCCC2)cc1 13163346 MMHMRFQLFDVGFY-HSZRJFAPSA-N 457.596 3.192 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1S(=O)(=O)N1CCOCC1 13164170 AFWFZMCNRUXUGC-UHFFFAOYSA-N 499.545 3.204 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1 13164280 NPFDQUCFPOKEBW-UHFFFAOYSA-N 466.582 3.162 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508329 GXAICKDNDYHANA-AREMUKBSSA-N 489.551 3.146 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)cc1 14183688 IHFDFCWAAFBSLN-RUZDIDTESA-N 462.506 3.321 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3nc4c(s3)CN(C)CC4)cc2)c1 14227077 IRDNHWYXDFEKQQ-UHFFFAOYSA-N 452.536 3.409 0 40 JGAB COc1ccc(CNc2nnc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)s2)cc1 14240326 XIKSHXUWWIXFGE-KRWDZBQOSA-N 496.680 3.209 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1Cl 15047865 AYCXUKHWQUNGCF-LJQANCHMSA-N 450.322 3.058 0 40 JGAB CCCOc1ccc(N2C(=O)[C@@H](C)S[C@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 15084590 IRMQWPOWQUGPLU-IQGLISFBSA-N 467.591 3.433 0 40 JGAB COc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC 16770506 JQVRZSOEXYHTIG-KXBFYZLASA-N 468.506 3.285 0 40 JGAB COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1OC 16959882 DOTTYUKUSBFSHX-UHFFFAOYSA-N 494.935 3.110 0 40 JGAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 19393793 NCEFVAXBQZTSMJ-LJQANCHMSA-N 471.535 3.188 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 20097755 VVLGUMIBCGKMLG-STQSFFJQSA-N 487.597 3.302 0 40 JGAB CCOc1cc(CN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C 22357835 XLEWGYXRWTZRHZ-QKKBWIMNSA-N 481.387 3.232 0 40 JGAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H](O)COc2ccccc2F)CC1 23389051 HOLCVZBTDUFTQB-CQSZACIVSA-N 496.910 3.244 0 40 JGAB COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 23804919 ZOBFJLRZTQKQLY-HXUWFJFHSA-N 493.670 3.023 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc2c(F)cccc2s1 24602252 NPPIWTZFRISCDU-UHFFFAOYSA-N 477.583 3.293 0 40 JGAB COC(=O)C[C@H](NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O)c1ccc(C)cc1 24970887 UWVJEFFBNOULTQ-PMACEKPBSA-N 454.548 3.133 0 40 JGAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(NC[C@@H]3COc4ccccc4O3)c2c1C 25462268 YPFPJXLERPSAGY-MRXNPFEDSA-N 484.578 3.261 0 40 JGAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 25817817 ZLHJFOYIDVELKA-HSZRJFAPSA-N 457.534 3.314 0 40 JGAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 32753161 BLMJXHABICDPPF-UHFFFAOYSA-N 451.542 3.217 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2=O)cc1 32808578 QQXNBEJDGFJXMA-HXUWFJFHSA-N 467.591 3.112 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H](C)OC(=O)c2c(C)cc(=O)oc2C)c1 32850492 LOVLLRLQYBKGTC-AWEZNQCLSA-N 484.958 3.125 0 40 JGAB COC(=O)COc1c(Br)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OC 34889995 ANOIGDYTLWIODJ-AWNIVKPZSA-N 493.266 3.105 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CCN(c3ccccn3)CC1)CC2 35362542 HYCAPRAEOOWDKX-AREMUKBSSA-N 478.618 3.457 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1 38652486 LRHUBFXOCDROQT-ZWKOTPCHSA-N 497.309 3.391 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399277 UWRCZGZDWUDUDY-MRXNPFEDSA-N 481.896 3.408 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccccc3)co1)CC2 49543274 ATPCIWIUYHQLMQ-UHFFFAOYSA-N 450.491 3.233 0 40 JGAB biogenic Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)c1 67218256 OCTDUPZZHMCBHF-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB COc1cccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 67317547 GNLALEZHFFVYLJ-UHFFFAOYSA-N 464.444 3.306 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 72274763 KBCBWAAVVZMKTJ-PMACEKPBSA-N 458.518 3.135 0 40 JGAB CC(=O)N1C[C@H](c2ncn(C(C)C)n2)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21 96156352 DWGXZPCJPRYZIC-QHCPKHFHSA-N 458.566 3.320 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(OC)cc6)=NO[C@H]45)[C@H]3C2=O)cc1 100204873 VKPTYGJAWYPTCK-PCVBXPLGSA-N 460.486 3.047 0 40 JGAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 100922406 WTGFPVYQFNVVAD-VDZWXVQISA-N 490.628 3.080 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2C(C(=O)c3ccccc3)=NN(c3ccccc3OC)[C@H]2C1=O 100945622 ZUZQEZAJBSNUGJ-FYYLOGMGSA-N 455.470 3.321 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c3)CC2=O)cc1 101467374 REDVOSHNOKUOBM-IMRHEYAYSA-N 474.513 3.499 0 40 JGAB COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)Nc2ccc(Br)cc2)cc1 101475382 IRZFGNHDBYLGTN-UHFFFAOYSA-N 462.325 3.440 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 103118000 LTSWLYCCHGXFDP-BHDDXSALSA-N 462.452 3.159 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222739334 QXLZLYYRUXBHEY-KRWDZBQOSA-N 474.579 3.061 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223632779 NBCAACAWBNIGPD-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224234167 PRCHAKYFJBTOQF-RLLQIKCJSA-N 474.001 3.171 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 225413898 DZDFXEJVPOQLLC-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225524259 JXWLUQAWQZDGFK-NRFANRHFSA-N 473.639 3.320 0 40 JGAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1N1C(=O)CCC1=O 225680229 BUVXLRJFXISKIZ-UHFFFAOYSA-N 450.516 3.417 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225708001 HJTJHURPDNXGKN-IBGZPJMESA-N 450.532 3.015 0 40 JGAB CN(C)CCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cn1 225918021 GNJCHWORRYJILA-UHFFFAOYSA-N 475.414 3.408 0 40 JGAB Cc1ccnn1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257230560 GCVXVKCZNXGNMK-UHFFFAOYSA-N 489.016 3.172 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260782422 KXNOTHGUGCQPPD-OAQYLSRUSA-N 487.666 3.444 0 40 JGAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCc2ccccc2C1 408533129 PXFRKXFOBOUYPM-UHFFFAOYSA-N 450.560 3.437 0 40 JGAB O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408638980 DQHACNWRMRTGPF-ZDUSSCGKSA-N 457.280 3.061 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 408650788 BYWNQJUWHFLBPU-IBGZPJMESA-N 452.507 3.405 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br 408670856 XHZAUAPGFIGOGM-YJKZWKBDSA-N 489.366 3.071 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1OCC 408940734 VKORPSYWTNMWSM-YRUATGHUSA-N 498.988 3.469 0 40 JGAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C1=O)OCO2 409102116 CPKHFOUNJMTFQE-DJKKODMXSA-N 456.476 3.498 0 40 JGAB Cc1ccc(NC(SCC(=O)Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375579 MRFUCIZAFNKNAB-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3444145 IUPCIAORSRRYEW-INIZCTEOSA-N 457.581 3.171 0 40 JGAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)C1=O 3495789 HEIYFTDICDRHNA-CLOONOSVSA-N 453.539 3.028 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1 8684007 PEFCNGVICXZJQI-UHFFFAOYSA-N 452.558 3.472 0 40 JGAB CCN(C(=O)Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)C1=CCCCC1 8778611 FTACIBCYHSOTAL-UHFFFAOYSA-N 487.560 3.356 0 40 JGAB Cc1ccccc1OCc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1 8937635 NVARXMSRHSHMIO-UHFFFAOYSA-N 464.551 3.221 0 40 JGAB O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 8987149 LFPIIAIOEIDOEL-UHFFFAOYSA-N 475.998 3.372 0 40 JGAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 9408274 XRQBTPCLPZEKRF-HKUYNNGSSA-N 496.010 3.071 0 40 JGAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)c2Cl)cc1 9441814 IYQXPASFIRGQBT-IBGZPJMESA-N 496.029 3.030 0 40 JGAB C[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9603475 UYGGBLGGDVEMJT-IRXDYDNUSA-N 450.539 3.160 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 9642234 GZJHYGPJWKEUIU-QUCCMNQESA-N 475.611 3.418 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9745178 AFJWGVOMEWKCSE-OAQYLSRUSA-N 457.596 3.246 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)N2CCCCC2)cc1 9765801 KAMVLXCJSHGXIQ-REWPJTCUSA-N 479.577 3.163 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCCc2cc(S(=O)(=O)N3CCCCC3)ccc21 10119280 LXCGJTCZDZFFFU-UHFFFAOYSA-N 464.609 3.320 0 40 JGAB Cc1ccc2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1C 10187121 ZLBPMOZWDOJEFT-QGZVFWFLSA-N 490.676 3.477 0 40 JGAB Cc1cccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 10450141 VIZMENWKIYOMJA-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NCc1ccc(Cl)cc1 11292377 HYYHLFHUYGMXFF-UHFFFAOYSA-N 494.997 3.387 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C)cc3Br)CC2)cc1 11623033 MJLSWNMLHQNLOI-UHFFFAOYSA-N 466.401 3.011 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc(Br)ccc1-n1cnnn1 12388855 HMTYNZNVVYVVIZ-UHFFFAOYSA-N 455.316 3.303 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)o2)cc1 12415245 DQWJTDMOSGBYHC-MRXNPFEDSA-N 466.519 3.416 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)CC2)cc1C 12560292 QYCXJRLBDWMTRI-HSZRJFAPSA-N 484.597 3.483 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2cccs2)c1 12711496 LARQWCLWZPODQO-KRWDZBQOSA-N 471.608 3.497 0 40 JGAB COCCCN(C(=O)Cc1c(Cl)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12777721 OVPIXJKJLIHXSU-UHFFFAOYSA-N 491.375 3.086 0 40 JGAB CSc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12780948 KMCSXYKPZXEADW-UHFFFAOYSA-N 490.651 3.080 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 12792022 VDUVLTABTIHBFA-IBGZPJMESA-N 472.611 3.055 0 40 JGAB COCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 12864230 XDZXPZIASBYJFE-SANMLTNESA-N 476.533 3.183 0 40 JGAB biogenic COc1ccc(NC(=O)[C@@H](NC(=O)N2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1OC 12896996 FPYHYGTZNJSUQC-QHCPKHFHSA-N 471.554 3.452 0 40 JGAB biogenic O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1ccc2c(c1)CCC2 12936118 JDCDHUVEKYPBQO-UHFFFAOYSA-N 473.576 3.068 0 40 JGAB CCCn1c(CCC(=O)Nc2ccc(OC)nc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13073202 BZXURCLWRPEONO-UHFFFAOYSA-N 471.583 3.206 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2C[C@@H]2CCCO2)cc1 13117100 ZKNRJRCOFUXKOW-IBGZPJMESA-N 482.562 3.270 0 40 JGAB Cc1c(NC(=O)[C@H](C)OC(=O)CSCc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C 13129350 NHJVLSDXOJKNJF-INIZCTEOSA-N 457.527 3.427 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508651 RVDBULRWFSQNSD-QHCPKHFHSA-N 463.563 3.338 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(F)cc3F)C(C)C)CC2)cc1 13511775 MFMFRVGBNOPNFZ-QFIPXVFZSA-N 493.576 3.453 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 13567070 XYPMDEJVJWZGRU-UHFFFAOYSA-N 458.458 3.052 0 40 JGAB COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCCN3CCOCC3)o2)cc1 13607082 ZXCQMBGPAAGLAL-FMIVXFBMSA-N 469.563 3.431 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1 13944589 ZPGBCZWDAPXWDX-GOSISDBHSA-N 484.603 3.311 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(c3ccccn3)CC2)cc1 14117482 WSQNZJNXIKNOCR-IBGZPJMESA-N 459.550 3.492 0 40 JGAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cc(OC)cc(OC)c1 14269241 VZDOHYBWAGBISP-UHFFFAOYSA-N 457.581 3.408 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1cnc2sc3c(c2c1=O)CCC3 18353632 XTLKVPKNFCLSCF-UHFFFAOYSA-N 455.565 3.497 0 40 JGAB Cc1cccc2c(=O)n(CC(=O)OCC(=O)NCc3ccc(-c4ccc(Cl)cc4)o3)cnc12 18401297 ZZKZXRCVVQTNMP-UHFFFAOYSA-N 465.893 3.478 0 40 JGAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1C 19628232 LQCUMPBEWRCVKU-HKUYNNGSSA-N 454.548 3.279 0 40 JGAB CCn1c(SCC(=O)N[C@H](C)Cc2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3 20289385 GAUYMROCWPCIMC-OAHLLOKOSA-N 456.637 3.305 0 40 JGAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20491237 COFWOKJZMHEXJD-UHFFFAOYSA-N 469.028 3.165 0 40 JGAB CCCCCN(C(=O)CSc1nnc(-c2cccs2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 21126227 VIWYMDJWYFGOQF-UHFFFAOYSA-N 492.627 3.346 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c(C)c1 21884376 SZXKTAKLPUULHV-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1 22271260 CCEQARFSOSRTJU-VWLOTQADSA-N 482.602 3.342 0 40 JGAB CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)ccc1=O 23653742 RLOBKSYTOCUTGL-UHFFFAOYSA-N 454.552 3.116 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 24609402 DIQPPJBVKKPNED-VMPITWQZSA-N 481.662 3.394 0 40 JGAB CCCCn1c(=O)n(C[C@H](O)COc2cc(C)ccc2C)c(=O)c2c1ncn2C1CCCC1 25059009 MCYNRLQOIIWGEF-FQEVSTJZSA-N 454.571 3.332 0 40 JGAB COc1ccc(N(CC(=O)N2CCO[C@@H](C)C2)S(=O)(=O)c2ccccc2C(F)(F)F)cc1 25812419 IZQBEGFNPYODAZ-HNNXBMFYSA-N 472.485 3.157 0 40 JGAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(CCOc2ccccc2Cl)CC1 26082124 XVMUBZATAFNKSU-HXUWFJFHSA-N 450.004 3.379 0 40 JGAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21 29478266 MFEPSDDSBFGYBV-GFCCVEGCSA-N 454.524 3.218 0 40 JGAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(CC(=O)Nc2cc(Cl)ccc2OC)CC1 31789329 BJRJFHRWYZVJAO-OAQYLSRUSA-N 466.365 3.472 0 40 JGAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)Nc1ccc(F)cc1 32615600 NUUSCMWOIXEMGN-UHFFFAOYSA-N 471.539 3.196 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2ccc(C)cc2C)=N[C@H]2CS(=O)(=O)C[C@@H]21 32639966 QKDJHKIXGLYDNH-HKUYNNGSSA-N 459.593 3.026 0 40 JGAB C[C@H](C(=O)N(C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 32665132 SSHMOFGHFKMRNE-MRXNPFEDSA-N 455.502 3.063 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NC2CCN(C(C)=O)CC2)cc1 32748119 GOGQFZLTAZRHEW-VWLOTQADSA-N 476.577 3.280 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cccc(Nc2ncccn2)c1 32796864 YJEPNXYYPKSNQJ-UHFFFAOYSA-N 460.494 3.136 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C[C@@H](O)COc1ccc(Cl)cc1 32879186 MRYAMQVWZRZNHL-NFBKMPQASA-N 454.958 3.055 0 40 JGAB CC(=O)N(c1nc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cs1)c1ccccc1F 32879801 PKFJWPPCNAJBIF-UHFFFAOYSA-N 495.646 3.205 0 40 JGAB Cc1sc2ncn(CCC(=O)N[C@H](C)CCN3CCN(c4ccccc4)CC3)c(=O)c2c1C 32916677 KBFHDJIXHWVLIE-GOSISDBHSA-N 467.639 3.182 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CCN(c4ncccn4)CC2)cc1)OCCO3 57712602 HYEWMFCJVXFHPK-UHFFFAOYSA-N 470.533 3.028 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 62595178 FVVBMWJFSDZTKI-UHFFFAOYSA-N 480.974 3.236 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2F)c1=O 67205560 BGTBAQKWFQJGGN-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB COc1ccc([C@@H](NCC(=O)NCCNC(=O)CN[C@H](c2ccc(OC)cc2)C(C)C)C(C)C)cc1 95939047 MXDZFCKKFLSGSU-NSOVKSMOSA-N 498.668 3.210 0 40 JGAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)Nc1cccnc1Cl 96448474 YJSRITXMKYJASD-SFQUDFHCSA-N 450.842 3.162 0 40 JGAB O=C(N[C@H]1OC(=O)C(Cl)=C1Nc1ccccc1)N[C@H]1OC(=O)C(Cl)=C1Nc1ccccc1 101462905 BAQOSPCISAQAIW-ROUUACIJSA-N 475.288 3.176 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222907849 XIWHMZYYWOLSMV-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223979716 XJLZEQRRZNROMX-LJQANCHMSA-N 489.638 3.138 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1C 224219969 RESNDBQHNSCIRK-UHFFFAOYSA-N 458.624 3.473 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224290497 WNZHHBVUKMLRNG-FQEVSTJZSA-N 483.993 3.189 0 40 JGAB CC[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225125333 ANUUWZJTRZRDLF-LJQANCHMSA-N 492.594 3.289 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCSC3CCCC3)Oc3ccccc32)cc1 225416671 FEEWSILNOBXJEF-QFIPXVFZSA-N 476.620 3.444 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225432463 ZMNRZZYACFZBDF-NHCUHLMSSA-N 473.639 3.136 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225675544 ROCKFODRLKWMHT-AWEZNQCLSA-N 473.580 3.428 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 225687984 SQJXABPUGHNXSJ-IBGZPJMESA-N 494.057 3.399 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1 225689611 VWWDWSVYDAFTRO-UHFFFAOYSA-N 465.420 3.207 0 40 JGAB CCN1C[C@@H](c2cc(NCCCOC)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257301261 RXRYFSMRNZVJBC-HNNXBMFYSA-N 470.961 3.419 0 40 JGAB Cc1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408656803 JGAXDNHNNIHAEB-XJSUSFSXSA-N 495.757 3.088 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c(C)c1 408661409 VSMFYHZUKLAVSU-LJQANCHMSA-N 452.507 3.403 0 40 JGAB CCN1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 409311563 ASARBNMHICRMPQ-UHFFFAOYSA-N 450.004 3.003 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)c1OCC(=O)O 409362703 GEIGRNDZIMTQGO-VCHYOVAHSA-N 470.503 3.450 0 40 JGAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(Cc2ccc(Cl)cc2)no1 524733803 QDEADJCAJWFYHO-PZGSVQSZSA-N 480.952 3.473 0 40 JGAB C[C@H](NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)C(=O)O 643579549 ACRHCCLQRDWNLQ-FQEVSTJZSA-N 489.572 3.287 0 40 JGAB CCNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(OC)cc2[nH]c1=O 1329302 BMVOHPWMNNGMFU-UHFFFAOYSA-N 455.580 3.493 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@H]1c1cccc(Cl)c1 2435761 MXXURYYHFHKORW-HXUWFJFHSA-N 480.904 3.455 0 40 JGAB O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2cccc(Cl)c2)CC1 2966798 NHFZJBKCRYIAKH-LJQANCHMSA-N 467.982 3.137 0 40 JGAB COc1cc(OC)c([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 4574550 NZBKFWJVKWVZCG-LJQANCHMSA-N 455.902 3.399 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccc(Cl)cc2)c1 8687412 USVZWYLKPWXQPZ-UHFFFAOYSA-N 466.003 3.388 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1 8691711 IZYLMQIPCWFECI-BRTARUFTSA-N 467.132 3.462 0 40 JGAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C1CCN(C(=O)c2cccs2)CC1 8892912 BVARVRCSFSSWIP-UHFFFAOYSA-N 488.569 3.127 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 9056133 LOZZJPAVKALIEI-UHFFFAOYSA-N 480.586 3.315 0 40 JGAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9056164 LMHHNOYEXCDGQH-UHFFFAOYSA-N 479.385 3.130 0 40 JGAB O=C(CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)c1ccc2c(c1)OCCO2 9166243 LXGVLWKPRSFURH-UHFFFAOYSA-N 464.424 3.414 0 40 JGAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9217171 CCAXWFOUUIUYIJ-RUZDIDTESA-N 498.539 3.038 0 40 JGAB CCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)c2ccccc2c1=O 9315390 SZUCOTVOVCKUHQ-UHFFFAOYSA-N 466.538 3.315 0 40 JGAB CC[C@@H](C)[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)CC1 9357907 DYUQXGZTPARYBM-YNJKOYDBSA-N 478.637 3.273 0 40 JGAB biogenic CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Sc2nncn2C)cc1 9491969 LGVBHUKSEQRECW-UHFFFAOYSA-N 451.961 3.122 0 40 JGAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9494955 RBARRJWNHWISRX-UHFFFAOYSA-N 487.585 3.140 0 40 JGAB O=C(CN1CCC[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9501761 XMWXQWONDGBKGN-AWEZNQCLSA-N 460.046 3.133 0 40 JGAB CC(C)CN(C(=O)CN(C)Cc1ccc([C@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9514977 QHQPCNPBSAPYPC-RXVVDRJESA-N 493.608 3.005 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1-c1ccccc1 9562689 WFRWGMYNIOETHV-UHFFFAOYSA-N 495.586 3.321 0 40 JGAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(Br)cc2)cc1 10232117 DROKPVCWMTTYDA-GOSISDBHSA-N 484.310 3.159 0 40 JGAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1 12411897 UCRMUCRRFIYZTR-GOSISDBHSA-N 474.970 3.230 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)Nc1ccc2c(c1)OCO2 12415700 CEAXOTAMDCBACG-UHFFFAOYSA-N 450.520 3.200 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12477026 XCLLANLEFGNOPO-LJQANCHMSA-N 465.579 3.435 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccc1 12522446 SQDOYRQUOBGHKW-UHFFFAOYSA-N 463.625 3.285 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)CC2)cc1C 12560213 XMQGLGKRMSGMIW-HSZRJFAPSA-N 484.597 3.483 0 40 JGAB Cc1ccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C 12604148 CDTNLYVJPIVENE-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N(CCC(N)=O)c4ccccc4)c(=O)c23)s1 12808489 UJGSPSPXQLAMGY-UHFFFAOYSA-N 452.561 3.404 0 40 JGAB CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 12907732 RXYDKHKEDLTCDE-XMMPIXPASA-N 492.645 3.106 0 40 JGAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 13059322 KREGMQWLLWDWAM-HNNXBMFYSA-N 460.511 3.111 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 13129575 NCVVFNZSDVERMR-UHFFFAOYSA-N 469.519 3.315 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503033 QSONQWIMNPIUIP-NRFANRHFSA-N 493.626 3.069 0 40 JGAB COc1cccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019275 FGHZYMSIMYEWHM-CQSZACIVSA-N 453.524 3.041 0 40 JGAB COc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 15314440 DWARURJIZMSLKD-NXTQRVMMSA-N 462.612 3.051 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)s1 15514357 JWSRAYHXKFROAP-UHFFFAOYSA-N 458.487 3.297 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4OC)c3)nc2s1 15771693 VRHUBQCPPLIIKW-UHFFFAOYSA-N 464.503 3.331 0 40 JGAB C[C@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2NC1=O 15925338 GQGAWTBOTYEVPC-MRXNPFEDSA-N 481.599 3.419 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1cccc2nsnc12 19077349 HAZLUJOPXKYGLW-UHFFFAOYSA-N 494.554 3.238 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19552056 SQQMWRCMDHIMKY-DELVEFKNSA-N 486.524 3.222 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1OC 20023049 UHKXSWYIXOJSGK-UHFFFAOYSA-N 482.986 3.273 0 40 JGAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OCC 20461453 QMMOQBBPKDWGMF-UHFFFAOYSA-N 452.598 3.263 0 40 JGAB COc1cc(C(=O)NCCCOC(C)C)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254631 NVZFLYAMVQLAHB-UHFFFAOYSA-N 482.574 3.354 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1Cl 22512852 WJFPVPPNYJCTEM-UHFFFAOYSA-N 482.971 3.357 0 40 JGAB O=C(COC(=O)c1ccccc1SCC(=O)NC1CC1)NCCc1nc2ccccc2s1 22521195 OEFJNQLYWMEVTL-UHFFFAOYSA-N 469.588 3.183 0 40 JGAB Cn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(Cc4cccc5cccnc45)CC3)nc12 22924344 HPIHTJCMZUUEKM-UHFFFAOYSA-N 471.590 3.041 0 40 JGAB CC(C)[C@@H](NC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1ccc2c(c1)OCCCO2 23247721 NCSRMWHBCKGOGR-HHHXNRCGSA-N 498.599 3.057 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 23955867 LFTKSKQSSWYAOD-VWLOTQADSA-N 478.574 3.478 0 40 JGAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1sccc1S(=O)(=O)N1CCCCC1 24738860 XRRPDVARJHWODZ-UHFFFAOYSA-N 475.514 3.051 0 40 JGAB COc1ccc(C)cc1CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25168369 WWAIIDIXWLBTGP-OAHLLOKOSA-N 487.441 3.340 0 40 JGAB O=C(COc1ccc(F)cc1Br)N1CCN(C(=O)c2ccc(Br)o2)CC1 32278911 OUHFZWXVBJTKEE-UHFFFAOYSA-N 490.123 3.307 0 40 JGAB O=C(NCCc1nnc2ccccn12)c1ccccc1SCC(=O)N1CCc2ccccc21 32425448 NGOMOBJMXZIBLC-UHFFFAOYSA-N 457.559 3.383 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)N(C)C)c3ccccc3)c2)C1 34878937 POSHTVOORNMJAA-SVMVAKDDSA-N 458.580 3.340 0 40 JGAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1 36359712 IQLYOTIZBNEQLG-GOTSBHOMSA-N 463.559 3.486 0 40 JGAB Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)NCc4ccccc4Cl)n3C)c(=O)n2c1 41078196 FUQXHLWPXAGKSX-UHFFFAOYSA-N 482.997 3.093 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689613 LEUFQIKVAUANKD-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB Cc1cccc(N2CCN(CCNC(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)CC2)c1 71805643 QOJYRQCEEZOCKK-VWLOTQADSA-N 472.589 3.094 0 40 JGAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 89836793 MMFYLSQNSPRLMA-UHFFFAOYSA-N 484.549 3.317 0 40 JGAB Cc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 96306494 NYGOIMYKMUTCLY-KRWDZBQOSA-N 486.359 3.073 0 40 JGAB COc1ccc(NC(=O)[C@@H](OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2ccccc2)cc1 102133920 OJWZBSCYCLNAEQ-XJUOHMSHSA-N 464.518 3.484 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222606340 NDTVEYYJWXHYPT-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 222714594 YDTINQBCHZNZLN-HXUWFJFHSA-N 473.639 3.107 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222958749 VZORTCRMFLSDGT-OAQYLSRUSA-N 480.030 3.440 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222960088 LNSRSTOVIABAEB-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 222960632 BEAVSRZQEUAAOS-NRFANRHFSA-N 489.638 3.185 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223528688 KPPZOBQUHRYOCS-OAQYLSRUSA-N 473.639 3.137 0 40 JGAB O=C(NCCOc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223994586 PXZBSVFFCHDVNU-QFIPXVFZSA-N 472.950 3.492 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225081884 QFHGYYPXBKIZQI-FQEVSTJZSA-N 480.030 3.440 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225182256 SYSYBGWJJPMRBG-QZTJIDSGSA-N 480.030 3.438 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC3(c4ccccc4)CCOCC3)C2)cc1 225530549 CSAPUCLFOZUFBY-OAQYLSRUSA-N 456.608 3.260 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1cccc(F)c1 225585450 MHTRWNOXAPSIAH-UHFFFAOYSA-N 452.558 3.374 0 40 JGAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCCCNc1ccnc2cc(Cl)ccc12 226040337 OWBVANKYNNOVPX-UHFFFAOYSA-N 475.014 3.311 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1C 226061133 JZWPKCMQRSKKLM-UHFFFAOYSA-N 495.601 3.251 0 40 JGAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 257251778 JSEAFSMXMBCELJ-FQEVSTJZSA-N 458.914 3.344 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@H]2O[C@H]3CCN(CC(=O)Nc4cccc(C(=O)O)c4)[C@@H]3C[C@@H]21 257258883 KVXAOUCYYMNNCW-JROBLHLSSA-N 452.507 3.421 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCOCC2)CC1 257319067 VQOAGKVAQZCTHV-UHFFFAOYSA-N 490.597 3.233 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260864289 ACEUUUBWGBTHFE-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408616487 GSRJYQQAXWCSGJ-MRXNPFEDSA-N 486.981 3.458 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408674520 ZYHXXDVTINOHBB-APLOIQSGSA-N 456.498 3.265 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 409059326 WLZFODKKOIOTPO-LPHOPBHVSA-N 473.643 3.397 0 40 JGAB O=C([C@H]1CCN(c2ccc3c(c2)OCCO3)C1=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 500678904 JDBMDPCKOWPHAW-FXAWDEMLSA-N 492.507 3.406 0 40 JGAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc(I)cc1 516012139 HHBPLVMHNFDYLF-UHFFFAOYSA-N 492.239 3.262 0 40 JGAB CC(C)CSc1nc2ccccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889139223 ZRQODAWLAUEWLG-GOSISDBHSA-N 450.564 3.263 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 886069 ZUEUKZHKHHGBMA-JOCHJYFZSA-N 466.542 3.406 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 919419 GNORATLKDALCGD-UHFFFAOYSA-N 477.542 3.394 0 40 JGAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2c1 927488 OHUUKKHWBAHWTI-UHFFFAOYSA-N 476.537 3.209 0 40 JGAB c1ccc(Cn2nnnc2[C@H](c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1337553 KFMDBSVVLHQBLR-DEOSSOPVSA-N 474.590 3.419 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2cccc(Cl)c2)C(C)C)c1 2653856 VWBLIDYZCWJJLT-NRFANRHFSA-N 480.030 3.441 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)N[C@@H]1CCCc2ccccc21 3241216 XZCDTSMRTRALFZ-JOCHJYFZSA-N 456.564 3.212 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12 3366513 YOMYFSYGNKTAEW-UZYOAWRESA-N 461.927 3.125 0 40 JGAB O=C(OCc1ccccc1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3419377 TYHLPXFHFCEODY-UHFFFAOYSA-N 462.543 3.194 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(Br)c1 3581648 ZFQMUKXUUYCOAS-UHFFFAOYSA-N 460.302 3.062 0 40 JGAB O=C(Cn1c(=O)n(CCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1 4110623 JDHQHKVSTRIFSR-UHFFFAOYSA-N 480.609 3.009 0 40 JGAB 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0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223476463 QLHHDZYFVAJSRH-FQEVSTJZSA-N 480.030 3.010 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223488969 CVRRQBAQDSSRRY-QHCPKHFHSA-N 487.666 3.446 0 40 JGAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1C 223924677 VOIZUOWKRDXWMW-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224716965 IFPHZCSHWFIOKP-SFHVURJKSA-N 480.030 3.358 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 225048377 PRSNDUVGSWBVAM-UHFFFAOYSA-N 452.945 3.126 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225142332 HAINSGGODOADQA-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C 225180688 RGNCDRFQKPIAGK-UHFFFAOYSA-N 466.972 3.418 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225239929 VFZXLLCEFFJMKL-IAGOWNOFSA-N 498.020 3.432 0 40 JGAB 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488.544 3.343 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccncc3)CCOc3cccc(c3)C(=O)N(C)[C@H]2C1 2037978388 UFRSRAZVNXNGSW-BVAGGSTKSA-N 464.610 3.456 0 40 JGAB O=C(CCN1CCCCC1)NC[C@@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1 2056226722 YNAKBKSUYDAJFR-IBGZPJMESA-N 457.644 3.449 0 40 JGAB NS(=O)(=O)c1cc(C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)ccc1Cl 2652949 OLLJPDJEVSZYKG-UHFFFAOYSA-N 458.923 3.050 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1cccs1 3332855 IATQRCCIEVSDHH-UHFFFAOYSA-N 460.537 3.331 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1 3336800 BIMFVMPFFCLRHZ-OAQYLSRUSA-N 484.603 3.484 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N(CC(F)(F)F)S(=O)(=O)c2cccc(C(C)=O)c2)c1 3387417 LDJBNYQQRHLEGX-UHFFFAOYSA-N 463.455 3.034 0 40 JGAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1OC 4388559 ORUGLUZEYSOLKF-OAQYLSRUSA-N 499.589 3.003 0 40 JGAB CCCS(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 6161935 XJEFZQSHWILITQ-LBPRGKRZSA-N 485.397 3.201 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1C 8630275 HRRZNGBTKWWMBV-UHFFFAOYSA-N 487.965 3.199 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)n2CC 9165649 NCTUIPHXAXPUAQ-UHFFFAOYSA-N 490.607 3.214 0 40 JGAB O=C(O)CN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 9264932 GYVREQKVHFHJER-MDWZMJQESA-N 454.245 3.203 0 40 JGAB Cc1ccccc1NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9314206 GEMHXIMVMMAOFY-UHFFFAOYSA-N 455.502 3.349 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)cc1 9467275 PUZJJJBGGNWARN-UHFFFAOYSA-N 490.585 3.368 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccccc2)c1 9508442 UMVNBSBYNXCZPI-FQEVSTJZSA-N 450.564 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)C2)cc1 9515999 HWIHNKYJMAOQIE-SIKLNZKXSA-N 486.590 3.231 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(C4CCCC4)nc4c3c(=O)n(C)c(=O)n4C)sc2c1 9517448 QXNXKOKIZQSCIN-UHFFFAOYSA-N 496.618 3.334 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccccc1C(=O)N1CCCCC1 9613966 XLYFSGRZZQEHSQ-UHFFFAOYSA-N 470.533 3.306 0 40 JGAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCc1ccccn1 10012604 MICUNKLOYDUSHE-UHFFFAOYSA-N 458.337 3.336 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Br)cc2)C[C@@H](C)O1 10238597 LTBFDHPBNGTDHE-HUUCEWRRSA-N 483.384 3.265 0 40 JGAB COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)ccc1N1CCCC1=O 11446316 JFZOGZOMVSXWDC-UHFFFAOYSA-N 459.458 3.464 0 40 JGAB O=C(c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCC(C(=O)N2CCCCC2)CC1 12515481 CUNYYXLHFZDQCB-UHFFFAOYSA-N 472.611 3.033 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 12555539 PQKCSKQCBMEWNU-SFHVURJKSA-N 465.575 3.376 0 40 JGAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12750974 PNKXQUCJCPBBTO-YGRLFVJLSA-N 472.548 3.351 0 40 JGAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12797917 LJNFLUXVMQWHIZ-UHFFFAOYSA-N 477.539 3.188 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12976491 JJAMRBZQWKLQRA-UHFFFAOYSA-N 492.619 3.440 0 40 JGAB Cc1sc2nc(COC(=O)CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)[nH]c(=O)c2c1C 12979574 LKUMRZOWXPKQOJ-UHFFFAOYSA-N 466.302 3.248 0 40 JGAB O=C(c1ccncc1)N1CCN(Cn2nc(-c3ccc(Br)cc3)[nH]c2=S)CC1 12980282 SUZNNAQZGKUQMR-UHFFFAOYSA-N 459.373 3.181 0 40 JGAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 13022108 KLXKNWUWHFSHTH-BGYRXZFFSA-N 487.965 3.421 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2nnc3ccccc32)c1 13095936 NFJFSBOSGCQNLN-UHFFFAOYSA-N 465.535 3.294 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1 13163508 AGYBYUTYAKRIGQ-RBBKRZOGSA-N 478.578 3.331 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3)CC2)cc1OC 13505083 DVKXMDZSDXRRQR-XMMPIXPASA-N 460.538 3.243 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508757 QZADSUAAEMWMLY-DEOSSOPVSA-N 461.497 3.108 0 40 JGAB CCCC1=C(C(=O)OCC)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1 13756347 LIAUCHBGKYOTOI-JOCHJYFZSA-N 493.354 3.408 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 14128638 ARUZMMYIDQLYBU-PSLXWICFSA-N 452.536 3.485 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 14169722 PRWUKTIOTXHANW-GOSISDBHSA-N 479.558 3.018 0 40 JGAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)c2c(C)nn(C)c2Cl)cc1 14364642 AACRDQGSMVSFOR-UHFFFAOYSA-N 454.914 3.416 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccc(Cl)cc2)c(C)c1 14414646 MSFHCQCWPJCTQC-UHFFFAOYSA-N 464.031 3.230 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 14792911 LAPCBHBYUFSODH-IBGZPJMESA-N 493.585 3.451 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)C1 16046603 TVOVWJDPJBVYGY-OYRHEFFESA-N 477.671 3.118 0 40 JGAB CC[C@H](CCNS(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1 16611331 IGLNYHIFBJGOPS-OAHLLOKOSA-N 451.397 3.419 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@@H](C)C(=O)Nc3ccc(OC)cc3)nc2c1 18437884 FCBKSMRKAMAZRB-HNAYVOBHSA-N 497.573 3.490 0 40 JGAB Cc1cccc2cc(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12 19822681 OIPZMGZNKQYOSO-UHFFFAOYSA-N 454.596 3.029 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1OC 20022031 CIGZDCKWGUNTFZ-GOSISDBHSA-N 476.595 3.443 0 40 JGAB CCc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3Cl)C(=O)/C=C/C(=O)O)C2=O)cc1 20082830 OWROPXFIWOUTTL-YVNCXZRQSA-N 454.910 3.246 0 40 JGAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 20308554 GQZAECYUDFUEIH-QHCPKHFHSA-N 494.544 3.005 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20518341 FWHUQHHGXCBGIX-IQXSCUCBSA-N 471.488 3.007 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606664 JUBZDMQQIPSSED-MRXNPFEDSA-N 473.576 3.311 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCn2c1nc1ccccc12 30793564 ZMRSESKZESMXGE-UHFFFAOYSA-N 472.876 3.424 0 40 JGAB COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccs4)C3)n2)cc(OC)c1OC 33058186 VQTHXRILQWRHKE-ZDUSSCGKSA-N 465.553 3.392 0 40 JGAB O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)N1CCN(c2ccccc2)CC1 33301472 VTYLVBUDCZZMTK-UHFFFAOYSA-N 492.624 3.383 0 40 JGAB COC(=O)[C@@H](Cc1ccc2c(c1)CN([C@@H](C(=O)OC)C(C)C)CO2)NC(=O)OCc1ccccc1 36367466 ONVOONUWQNDRTA-FYYLOGMGSA-N 484.549 3.047 0 40 JGAB biogenic CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)C12CC3CC(CC(C3)C1)C2 39978245 ROFGJCIROYIBKV-HBRISMIWSA-N 476.639 3.441 0 40 JGAB COc1cc(-c2noc(Cn3c(=O)n(-c4ccccc4)c(=O)c4sccc43)n2)cc(OC)c1OC 48987562 GKNGIAHYZAZZPJ-UHFFFAOYSA-N 492.513 3.338 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 57414418 CPUCMAFBUUBTNM-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4C)CC3)=C2C(=O)OC)cc1 57415211 IDYNAMYEJVYWAA-RUZDIDTESA-N 462.594 3.469 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 57607286 WPUFQBJUNIEQRQ-HSZRJFAPSA-N 474.565 3.061 0 40 JGAB O=C1C[C@@H](SC(=S)N2CCOCC2)C(=O)N1c1ccc(Br)cc1Br 113560881 HEKGOCAQHUUSOF-GFCCVEGCSA-N 494.230 3.194 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222589399 GDWHRPDKTOKFNS-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 222904353 BNAJAFZLGXYZQJ-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1 223158245 WAUVSSJTTZJSCK-DHIUTWEWSA-N 478.574 3.345 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223487262 UWJJUUNBKRUWPH-XMMPIXPASA-N 487.666 3.446 0 40 JGAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)n2)cc1 223599905 VNRZLPBXPNYPNM-UHFFFAOYSA-N 488.566 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccccc2)cc1 223719003 FLYAUGIOAUKOTJ-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224621728 HKEJVOMELCWDIS-UHFFFAOYSA-N 473.614 3.280 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)ccc21 225045744 JMXNLJXRQCMAGK-UHFFFAOYSA-N 473.620 3.213 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225142296 HAINSGGODOADQA-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225592578 NZKNPXYQAXFHCX-GOSISDBHSA-N 495.592 3.453 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245230429 RKIHMNPLLJXBCB-PGRZARHOSA-N 457.546 3.018 0 40 JGAB CC1(C)[C@H]2C[C@H]3Oc4ccc(C(=O)NCCc5c[nH]c6ccccc56)c(O)c4[C@H](O)[C@@]3(O)[C@@H]1C2 257249806 JJVORAYCVZANHS-JJCGARMXSA-N 462.546 3.438 0 40 JGAB Cc1ccccc1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257293234 QOQRFDRWAHMVQK-DHLKQENFSA-N 467.585 3.137 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260727231 ISWXCHILYRFUMR-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1 408589308 DZQCPZTVWVENQJ-VXFXUCHBSA-N 497.661 3.262 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1C 408623847 QBEOIZMQLCZOBG-ZDUSSCGKSA-N 456.948 3.370 0 40 JGAB Cc1ccc(CN(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408624168 UTQVFXHXDNQOSM-UHFFFAOYSA-N 460.987 3.242 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 408654863 BVJOHYKEDMJLMF-QXUYJFJKSA-N 480.948 3.464 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)C[C@@H](C)CC1=Nc2ccccc2S(=O)(=O)N1 575616574 RZBSEOGGHNFWPE-HNNXBMFYSA-N 459.524 3.005 0 40 JGAB O=C(c1cc2ccc(F)cc2[nH]1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554960 UCEFRFADPYMADY-SANMLTNESA-N 465.525 3.440 0 40 JGAB O=C(CCN1CCCCC1)NC[C@@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1 2056225302 JPVLRKFHQVGCDQ-SFHVURJKSA-N 469.552 3.253 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)CC1 636515 DZDXIVWMLADZGF-UHFFFAOYSA-N 471.623 3.367 0 40 JGAB COc1cc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)ccc1-n1cnnn1 934276 CTGDXCRQWNXAJG-UHFFFAOYSA-N 455.565 3.166 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cc(C)cc(C)c1 2147662 IPNGCALPOQHNNF-DYXWJJEUSA-N 468.623 3.354 0 40 JGAB biogenic O=C(N[C@H]1CCN2C(=O)N(c3cccc4nsnc34)C(=O)[C@@H]2C1)c1ccc(F)c(Cl)c1 3840300 SPCSEYYHMXOBDZ-ZBEGNZNMSA-N 459.890 3.213 0 40 JGAB biogenic,in-vitro O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F 5080664 LKGMYKHRZLPJRT-ISJGIBHGSA-N 488.515 3.333 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)NC[C@@H]1CCCO1)OCO3 6445982 SRIAGAIAKOZZDD-SFHVURJKSA-N 495.557 3.041 0 40 JGAB CCCCCn1c(CCC(=O)Oc2ccccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC 8670541 VEPJPRBWUIEBBB-UHFFFAOYSA-N 456.543 3.423 0 40 JGAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N(Cc3ccco3)C(=O)c3ccc(Cl)cc3)ccc21 8834602 QBDWZDHWMLOEKZ-UHFFFAOYSA-N 459.911 3.155 0 40 JGAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n1 8869055 STMZDQVBLSURLA-UHFFFAOYSA-N 473.964 3.459 0 40 JGAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 8918449 LSBCITXZJYLSEY-PMACEKPBSA-N 475.586 3.107 0 40 JGAB biogenic COc1ccc(CN(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994750 SGZLVCDZUGBGAY-UHFFFAOYSA-N 478.524 3.293 0 40 JGAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccncc1 9128543 LMCDZZIJTJUEBP-MRXNPFEDSA-N 494.602 3.404 0 40 JGAB COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(OC)c(OC)cc32)cc1OC 9305255 RERBUUOSCZWNML-UHFFFAOYSA-N 476.485 3.070 0 40 JGAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 9337951 KSQZEYFRLILYND-ZDUSSCGKSA-N 451.533 3.129 0 40 JGAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3ccccc3)s2)s1 9369098 USYFFZPEQZWZDT-UHFFFAOYSA-N 452.612 3.414 0 40 JGAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c1 9412869 SUQDECLUVNKZMP-OAHLLOKOSA-N 486.550 3.427 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c1C 9442018 ZPVDWNHOGKSAIG-UHFFFAOYSA-N 475.549 3.094 0 40 JGAB COc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1S(=O)(=O)NC1CCCC1 9641889 UZHJFDXGUOFKEH-UHFFFAOYSA-N 456.568 3.004 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(NC(=O)NC4CCCC4)n3)sc2c1 9785343 DWSPDBBUNUITJA-UHFFFAOYSA-N 479.609 3.402 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1cccc(F)c1 9789167 MEXIBRAANLHXOE-UHFFFAOYSA-N 459.532 3.444 0 40 JGAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCC3(CC1)OCCO3)c1cc(Cl)ccc12 9829981 AFKFNBYHQHTJTH-UHFFFAOYSA-N 485.953 3.107 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)sc2c1CCCC2 9833470 KXFNXSWRGXKQJY-UHFFFAOYSA-N 466.581 3.217 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 9835966 HZUZEYLUVMJUTD-ZWKOTPCHSA-N 462.293 3.324 0 40 JGAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1 9934046 VBKCCPCWHLEVBR-NRFANRHFSA-N 455.511 3.296 0 40 JGAB Cc1ccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)cc1 11666252 NXWPSVOSGKGFPR-UHFFFAOYSA-N 467.576 3.365 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 12682129 QUZVXBWDCFFJJI-UHFFFAOYSA-N 494.569 3.264 0 40 JGAB Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 12709601 ZJKBRRYVDQRRDN-FFZYEISDSA-N 487.597 3.302 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(Oc2ccccc2)cc1 12748970 UVHLBTLPBNWALW-UHFFFAOYSA-N 452.532 3.430 0 40 JGAB O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12755649 CKXQETOERGSPMB-UHFFFAOYSA-N 485.389 3.482 0 40 JGAB CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 12776033 PRHTYVMYTQWZGV-UHFFFAOYSA-N 463.943 3.140 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 12824105 QENJWANXFUPTCY-QHCPKHFHSA-N 451.504 3.484 0 40 JGAB CCOc1c(Cl)cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1OC 12873966 VOTZLBZBUUOMNI-MRXNPFEDSA-N 469.991 3.192 0 40 JGAB CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c2ccccc2c1=O 12896768 LMVXWBKEQILUGC-UHFFFAOYSA-N 456.568 3.479 0 40 JGAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 12912164 OZSBWDMTJSKYRL-UHFFFAOYSA-N 454.914 3.304 0 40 JGAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13014929 XIUYUMZUIOILSY-QGZVFWFLSA-N 462.984 3.438 0 40 JGAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3C)NC(C)=O)CC2)cc1 13084910 SHNSJNVLPYZAQZ-XMMPIXPASA-N 466.582 3.254 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 13112883 VQJAVVGERKKXRZ-IQGLISFBSA-N 492.601 3.371 0 40 JGAB O=S(=O)(c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1)N1CCOCC1 13117405 GUFLDEVIXVWVGR-UHFFFAOYSA-N 478.618 3.014 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C[C@@H](C)O1 13140983 SGCLZFGFLWPTRR-OKILXGFUSA-N 453.358 3.499 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 13555692 ZUJBHTOEAWRKAO-NRFANRHFSA-N 469.563 3.165 0 40 JGAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 14241982 LRVIOXUHZRTTJB-CLYVBNDRSA-N 471.513 3.110 0 40 JGAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccco2)cc1 15009685 ORUHFOWYSSWJJP-UXHICEINSA-N 475.530 3.400 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1OC 15925005 DKFYTPYGJLGKQI-UHFFFAOYSA-N 473.595 3.343 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16010247 FWHUQHHGXCBGIX-LAWREARLSA-N 471.488 3.007 0 40 JGAB COc1cccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)c1 17043234 CUBGJNTTWNFSBZ-OAQYLSRUSA-N 472.588 3.013 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)NCc1ccccc1 17179194 BJOPQZGVXOIRFF-UHFFFAOYSA-N 494.495 3.321 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccccc2)cc1 17271661 DFRRWOSHXJISHH-UHFFFAOYSA-N 473.624 3.297 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 19856192 NIOALAWUTPOIKR-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc(NC(=O)C3CC3)cc2)NC(=O)N[C@H]1c1ccccc1 22025192 VIGOLWBTFDQERK-NRFANRHFSA-N 463.490 3.063 0 40 JGAB COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Cl 22229276 RNXGFHUTARDFLK-UHFFFAOYSA-N 494.013 3.257 0 40 JGAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CNC(=O)c3ccc(Br)o3)n2)C1 22295311 ZKCGUKVIQGSHDI-TXEJJXNPSA-N 455.378 3.345 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 22732982 JKSIGUPRUUFAGW-UHFFFAOYSA-N 479.602 3.099 0 40 JGAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1 22908058 NHPSWTVVTOVMBD-QFIPXVFZSA-N 463.603 3.331 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(C(=O)C(C)C)CC1 22963006 GQCXWGTVUYZDLR-UHFFFAOYSA-N 465.616 3.093 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)ccc1OC 26112070 FSWFNLXGHGNANC-UHFFFAOYSA-N 466.581 3.363 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C1 26786362 AUBGKXPBXQMQJM-QZTJIDSGSA-N 473.595 3.437 0 40 JGAB CS(=O)(=O)Nc1cccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1 29164148 WYOQNLLRTZRFIR-UHFFFAOYSA-N 478.621 3.107 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)CC1 29616437 VJFPBBZFPOQHBZ-APWZRJJASA-N 464.035 3.422 0 40 JGAB Cc1noc(C)c1COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 32741713 BABWBHBXDQDPNO-IBGZPJMESA-N 470.551 3.461 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C3CC3)n1Cc1ccco1)CC2 32745217 TVSMZIUDUIIAEA-UHFFFAOYSA-N 454.552 3.491 0 40 JGAB CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Br 32745372 HAJDXMQPMMYIKQ-UHFFFAOYSA-N 495.804 3.017 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(Cn2cccn2)o1 32913063 NNVULTGUURXYBW-UHFFFAOYSA-N 458.540 3.350 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)c2cc(C(N)=O)ccc2[nH]1 33007502 VERMRZPQVBVKNJ-UHFFFAOYSA-N 455.927 3.280 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@H](C)C(=O)O)c(Cl)c3)C2=O)o1 35147993 IFCLARBCIUTAKX-UGHKADQRSA-N 483.260 3.318 0 40 JGAB Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccco3)C2)n1 40146994 DHCOSOWVFGGASU-FGZHOGPDSA-N 472.545 3.427 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)c1 51316775 MYQAVVWRSQWLBK-UHFFFAOYSA-N 473.461 3.135 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 57607646 CTKJAEJHGHDGEE-XMMPIXPASA-N 488.592 3.370 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67208263 XAHNGJZMAAGWDZ-UHFFFAOYSA-N 466.295 3.162 0 40 JGAB CCn1cc(C(=O)N2CCC[C@H](C)C2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67338006 DVEPIRDXGDOXCX-KRWDZBQOSA-N 494.061 3.248 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 89643161 GUBLCIGEWUIAGE-QGZVFWFLSA-N 470.547 3.234 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C)ccc21 100876016 QBAPNCYHRKFIFI-VHXPQNKSSA-N 487.603 3.100 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2)n1 107669256 MTZRKHZKKYGUCI-QGZVFWFLSA-N 486.981 3.438 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccccc1Cl 138884077 RQNGFUCPNZZRAN-GFCCVEGCSA-N 484.723 3.322 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccccc1OC 197544711 DAUUGGWFFDIXCM-QFVBLGFASA-N 478.570 3.206 0 40 JGAB COc1cc(COCC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1 217462658 RZHGEUCDTZTKOX-UHFFFAOYSA-N 462.568 3.280 0 40 JGAB COc1cc(CNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1OC(C)C 222871456 BAOPJHTWNUBRLK-AWEZNQCLSA-N 456.511 3.232 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223007245 ZOIALIRZBMWXIN-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223521964 FWIUBPPGOSOSMU-IBGZPJMESA-N 467.591 3.159 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223815901 FGTSDXJRBJRYPV-BHIFYINESA-N 471.573 3.191 0 40 JGAB CN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224447063 AHUSADOEFUYXBZ-UHFFFAOYSA-N 470.523 3.281 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 225542672 PYMRAAFBCIAVRR-KRWDZBQOSA-N 472.542 3.243 0 40 JGAB COc1ccc([C@H](CC(=O)N2CCc3cc(Br)ccc32)NS(C)(=O)=O)cc1 225953109 TVZSYMIQSKILBZ-KRWDZBQOSA-N 453.358 3.027 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1C 408560388 OWOXZLQEDFIUPE-KRWDZBQOSA-N 460.552 3.204 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 408594985 DXQRPIZLXAFLCM-HNNXBMFYSA-N 497.577 3.315 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 408596560 RLJYSPAEDGXVPX-OAHLLOKOSA-N 497.577 3.222 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408638412 CCGWLXQZMGSNDI-YSWUJHBYSA-N 474.513 3.189 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408667370 STUVAPIXBCEJCW-GYVGSTJSSA-N 460.486 3.192 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409062516 VYTCKFNVKBNKBU-VNGKGULCSA-O 464.929 3.373 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(I)cc3)C2=O)c1 409106149 MPDPBTWOUWHIGA-MHWRWJLKSA-N 461.259 3.131 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)c(Cl)c1 409407290 FCNDCDNIDMCUIE-UHFFFAOYSA-N 460.358 3.247 0 40 JGAB COC(=O)c1ccc(CN(C)C(=O)C(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1 604218234 CZLCHEKANHHNSR-UHFFFAOYSA-N 477.439 3.438 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cn(CC)nc3C)CCO2)C1=O 643557268 RJBFGMSAKHQDQW-SANMLTNESA-N 468.598 3.077 0 40 JGAB CC1(C)CN(C(=O)Nc2[nH]nnc2C(=O)NC2CC2)C[C@H](c2cccc(C(F)(F)F)c2)O1 1628121187 DTEXYDACROWQDZ-CQSZACIVSA-N 452.437 3.100 0 40 JGAB CCCOc1ccccc1-c1cc(C(=O)N2C[C@@H]3OCC(=O)N(CCc4ccccc4)[C@H]3C2)n[nH]1 2037845979 JJUIKPKQUGZKRK-ZCYQVOJMSA-N 474.561 3.160 0 40 JGAB O=C(c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 938155 JOJPKIWSHDKVHX-UHFFFAOYSA-N 487.343 3.226 0 40 JGAB CN(C)c1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1 1325710 ZRBJOXPHANDUFU-UHFFFAOYSA-N 477.594 3.103 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)n1 2342344 FDAZXXNCXCVFSO-UHFFFAOYSA-N 459.528 3.160 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3245517 FKUFEOQDOYPKDE-UHFFFAOYSA-N 461.495 3.200 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc21 3266045 QKUWMSLRPDMUNJ-QHCPKHFHSA-N 476.554 3.163 0 40 JGAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl 3285665 YGBPKNZQMBICTC-UHFFFAOYSA-N 459.808 3.064 0 40 JGAB COC(=O)c1ccccc1NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 3320663 WQCDPZLHUFOIRO-UHFFFAOYSA-N 461.883 3.451 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc2c(c1)OCO2 3422350 MZWZOPAKFFQYBR-HXUWFJFHSA-N 472.588 3.285 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1 3445032 JTJRAVGOIVSUDT-UHFFFAOYSA-N 491.624 3.093 0 40 JGAB CCN(CC)P(=O)(c1ccc2c(c1)OCCOCCOCCOCCO2)N(CC)CC 5851722 SBHABJMCIAKPBX-UHFFFAOYSA-N 458.536 3.010 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)n1 6060038 WHINDUDWYYJNQR-JXMROGBWSA-N 473.605 3.482 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C)(C)C 6501006 MPDDVFLOFATGEP-IBGZPJMESA-N 486.617 3.212 0 40 JGAB O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1)NC1CCCCC1 8677276 OSMPXZJXHHVZSY-UHFFFAOYSA-N 456.547 3.018 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)cc1 8880192 YFHXPONFHMIXMR-JLTOFOAXSA-N 495.985 3.172 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(C)cc2)cn3CC)CC1 9119057 RVBQHVZMVNCFQQ-UHFFFAOYSA-N 457.571 3.444 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9234381 MHGZIKWMCFEANN-QGZVFWFLSA-N 475.476 3.476 0 40 JGAB Cc1nn(-c2ccc(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)cc2)c(C)c1Cl 9248702 LWMONINYQKBYEW-UHFFFAOYSA-N 484.896 3.419 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CN1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)O[C@H](C)C2 9389562 BZAOIFOMFNLKEP-QGZVFWFLSA-N 495.576 3.104 0 40 JGAB COCCCn1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O 9411844 KWTDMALBVLOCHJ-UHFFFAOYSA-N 473.551 3.190 0 40 JGAB CNC(=O)[C@H]1CN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2O1 9460461 NZJUIBFXLLBRPD-OAQYLSRUSA-N 489.557 3.219 0 40 JGAB COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1 9460879 QNWBJJHDGCDUMK-RJGXRXQPSA-N 474.513 3.498 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1C(=O)c1ccccc1 9491291 ZYRIRWMYRNVVBK-UHFFFAOYSA-N 486.572 3.263 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1 9586114 QATDPRBHBPDUSN-UHFFFAOYSA-N 454.548 3.455 0 40 JGAB O=C(COC(=O)c1cc(Cl)ccc1O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9665381 WXVFAQQUIWJPOU-UHFFFAOYSA-N 452.916 3.016 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCCOc1ccc(C)cc1)n2C 9672152 RHAGQVCGGNVFIU-UHFFFAOYSA-N 473.595 3.467 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749686 VPAFBMHLOOJQJT-HXUWFJFHSA-N 461.559 3.131 0 40 JGAB COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 9969323 ZJXCKOFBFDZEFJ-ZWKOTPCHSA-N 499.536 3.428 0 40 JGAB CC(C)(C)OC(=O)C(I)(C(=O)OC(C)(C)C)c1ccc(Cl)nn1 10034946 USPMTSCPZGFDPX-UHFFFAOYSA-N 454.692 3.444 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N3CCCCC3)n1C1CC1)CC2 11778223 UTTDWXMYXSWMPB-UHFFFAOYSA-N 457.600 3.298 0 40 JGAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1C 11914038 TUXCDMYOZBTASJ-HNNXBMFYSA-N 456.358 3.254 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2ccc(Cl)cc2)c1 12596356 CELFTVFAOORRAM-UHFFFAOYSA-N 479.046 3.304 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)Nc1ccc2c(c1)OCCO2 13095550 ULWMBMLBORVNLF-AWEZNQCLSA-N 493.493 3.019 0 40 JGAB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCCN4CCOCC4)c3N2)c1 13425247 ZMNIBSFMWQIIRB-OALUTQOASA-N 467.492 3.004 0 40 JGAB CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 13501363 XVLPFOVWNSQLIO-HYBUGGRVSA-N 470.545 3.213 0 40 JGAB Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C)C3 13510595 IGTLYJWPJVHBLM-VIFPVBQESA-N 457.581 3.109 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc32)cc1 13583761 XVWBAWHRLHXHJM-UHFFFAOYSA-N 485.587 3.036 0 40 JGAB CSc1ccc([C@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 13638208 FBKGBPOGPHCENP-QHCPKHFHSA-N 477.638 3.024 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13681217 FNPKILSFWGACAM-HSZRJFAPSA-N 465.531 3.381 0 40 JGAB CC(C)(C)NC(=O)CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1 14180385 ZPRASPKAIQIXOM-UHFFFAOYSA-N 456.974 3.265 0 40 JGAB COC(=O)c1cc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1 14245048 VDHDURKFBODYFK-UHFFFAOYSA-N 458.898 3.404 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[C@@H](NC(N)=O)c2ccccc2)c1 14306444 GMXLQJYGPBRFEW-OAQYLSRUSA-N 452.536 3.250 0 40 JGAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)NCC1CCCCC1 15879682 XMQRHDADYVFJOF-UHFFFAOYSA-N 488.562 3.112 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 16000358 RDDGNSLBYTYWLW-AHCFMSJYSA-N 493.947 3.256 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 16215279 NJGOTYOASRZXTK-UHFFFAOYSA-N 492.594 3.365 0 40 JGAB COc1ccc2c(COC(=O)[C@H](CCSC)N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc(=O)oc2c1 16361657 MCPBGRSFIMXQKB-OTWHNJEPSA-N 473.547 3.142 0 40 JGAB O=C(CSc1nccn1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 19053009 OFCJADCZYZCQNA-UHFFFAOYSA-N 495.001 3.290 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19501979 PVKNRVDUDLZVDG-MTPWMDRRSA-N 494.544 3.068 0 40 JGAB Cc1cccc2cc(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12 19825470 BLYZDUNUCVSNCA-UHFFFAOYSA-N 470.664 3.497 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 20611715 KHZCMGWSHOHJKU-QPXQOZNCSA-N 455.967 3.014 0 40 JGAB biogenic COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1OC 20984139 RKMGPYCKNDCDCJ-UHFFFAOYSA-N 461.550 3.169 0 40 JGAB Cc1cccc(-n2nnnc2SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C 22200383 SKLOSJFQQDGVQP-UHFFFAOYSA-N 463.567 3.198 0 40 JGAB Cc1ccc(-c2nn(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(=S)n2-c2ccc(C)cc2)cc1 22800054 IQAQCPKBSPJUGK-QHCPKHFHSA-N 497.690 3.449 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 23864833 SHUGXDBGTUYWMA-MMINWYLUSA-N 497.661 3.197 0 40 JGAB CCOC(=O)Cc1csc(SCC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)n1 24913741 SIWMDSXNEFSEDN-LJQANCHMSA-N 491.591 3.221 0 40 JGAB COc1cc(Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)cc(OC)c1 32615588 KVPHCWNVLAWKGH-UHFFFAOYSA-N 464.547 3.422 0 40 JGAB COC(=O)c1csc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4n3C(F)F)CC2)c1 32879198 DIDUINHOWCOKDL-CYBMUJFWSA-N 484.550 3.347 0 40 JGAB CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1cccc(Cl)c1C 38187397 CUSJRMSZSOPCQS-QGZVFWFLSA-N 455.902 3.241 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1Cl 38755920 RFVNLRISHSRZKY-UHFFFAOYSA-N 453.929 3.345 0 40 JGAB CCS(=O)(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1OC 40157540 XPOKPDLLPQRFLQ-IBGZPJMESA-N 487.603 3.498 0 40 JGAB COc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccc(C)cc5)CC4)nc3s2)cc1 41085908 MFIWURQEUVQKNS-UHFFFAOYSA-N 475.574 3.093 0 40 JGAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4cc(OC)cc(OC)c4)nnc3c2=O)cc1 46047845 SKCNQKJLBMMLLZ-UHFFFAOYSA-N 481.534 3.027 0 40 JGAB CCOC(=O)CN(C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C1CC1 48343043 BUIAPNAUFGLRCX-UHFFFAOYSA-N 496.935 3.314 0 40 JGAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)N1CCN(c2ccc(F)cc2)CC1 49002509 DOXWPFOZKLMOLU-UHFFFAOYSA-N 477.471 3.192 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318499 VICSESCBRYEDTO-VWLOTQADSA-N 478.593 3.387 0 40 JGAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc(F)cc3F)c(=O)c2s1 67225853 NUQHNUVLUMKYDV-UHFFFAOYSA-N 455.490 3.084 0 40 JGAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4C)CC3)=C2C(=O)OC)ccc1O 67285702 KVGNRDBEJMWMQX-VWLOTQADSA-N 494.592 3.011 0 40 JGAB COC(=O)c1nc(NC(=O)CCc2c(C)nc3ncnn3c2C)sc1-c1cccc(F)c1 95472294 WXNZCCPUFCSULR-UHFFFAOYSA-N 454.487 3.362 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(F)cc2)C1=O)N1CCOCC1 214274946 GFPKQUKOMAKZRZ-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB CN(C)S(=O)(=O)c1ccc(CCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222883006 DASXELIRMBTMBO-UHFFFAOYSA-N 460.987 3.299 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F 223185117 HJKSKBHVWGMAIQ-UHFFFAOYSA-N 453.967 3.374 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1I 223983313 OVPJFEOQHCPIIQ-UHFFFAOYSA-N 461.321 3.274 0 40 JGAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 224479980 FHTXIDDXSOBIID-FQEVSTJZSA-N 452.960 3.015 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224606963 WOIDZNJEMDZOQM-HXUWFJFHSA-N 480.030 3.092 0 40 JGAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)s1 224724211 LIAUFZFHFQVYRQ-UHFFFAOYSA-N 458.606 3.360 0 40 JGAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC)c1ccc(OC)c(C)c1 225270368 PIRTYTQUJJETOS-IBGZPJMESA-N 462.568 3.198 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1NC(C)=O 225404060 VKZSNBQHTROCKV-UHFFFAOYSA-N 470.576 3.493 0 40 JGAB CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OCC 225537197 BOCJSWMGGJRLFU-SFHVURJKSA-N 464.559 3.340 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)S(C)(=O)=O 225826590 PRWHPEUMOBIVEE-UHFFFAOYSA-N 462.553 3.017 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N(C)C3CCCCC3)cc2c1 231450576 UQRJBDWEUUNAMU-DENIHFKCSA-N 452.559 3.056 0 40 JGAB Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)on1 257252583 JVGSZQUSIVDHRV-HSZRJFAPSA-N 461.946 3.187 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260710562 CXSBWQXNABEMMX-HXUWFJFHSA-N 473.639 3.265 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260909075 QIFUTIMFWFVRHP-PMACEKPBSA-N 459.612 3.093 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 261066021 OQNWXAYOYZZGOJ-RTBURBONSA-N 491.629 3.486 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)CC2=O)c(OC)c1 263585986 OOVZXFXYDUXOGW-JLJKQOBESA-N 479.621 3.478 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 408548563 ITOJLSJFLDNYEM-CXUHLZMHSA-N 463.259 3.233 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccccc2)cc1 408613373 WRQZNGGTUJNDDK-UHFFFAOYSA-N 453.520 3.488 0 40 JGAB O=C(NCCN1CCOCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408626291 WCFXGQYJFZLLFN-UHFFFAOYSA-N 479.602 3.144 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OC)cc3)CC2=O)cc1 408661998 PCZVXPFVVKBMJM-GOSISDBHSA-N 468.506 3.187 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408663444 YHEAMPFYQLAVJD-HNNXBMFYSA-N 478.423 3.417 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408663608 YUFSFXPXHRPDEU-LJQANCHMSA-N 452.507 3.403 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(Br)o3)c2=O)=N1 409042065 XIUXLLLURHMBNT-RXBGNRNISA-N 473.348 3.154 0 40 JGAB O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 409126196 BECWANLJDPSBJC-UHFFFAOYSA-N 467.566 3.038 0 40 JGAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 409358115 KIWQKNOGKHGTNN-UDWIEESQSA-N 461.499 3.379 0 40 JGAB CCC[C@@H](NC(=O)Nc1cccc(-n2nnnc2C)c1)C(=O)Nc1cccc(N2CCCC2)c1 513986819 FEVSDSCSGWDODM-JOCHJYFZSA-N 462.558 3.500 0 40 JGAB Cc1cc(OC[C@@]2(CC(N)=O)CN(C(=O)c3cnc4ccccc4c3)CCO2)ccc1Cl 585286798 QVPYSEPTXVDENK-XMMPIXPASA-N 453.926 3.362 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)NC1CCCC1)CC2 1549174824 SEWZBSVEEQQDHX-JOCHJYFZSA-N 452.599 3.354 0 40 JGAB O=C(NC[C@@H](O)c1c(F)cccc1F)N[C@@H]1CCc2cc(Br)ccc2NC1=O 1565262132 QQGQDIMGPWCMFO-HZPDHXFCSA-N 454.271 3.013 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4791615 XMZIMTGJRBFECQ-UHFFFAOYSA-N 452.514 3.386 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2cccc(-n3cnnn3)c2)c1 8725681 CTYVQYKYAIMDSB-UHFFFAOYSA-N 464.507 3.032 0 40 JGAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1 8746825 UWMXJCUGEOTVPS-UHFFFAOYSA-N 498.583 3.238 0 40 JGAB Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)n1Cc1ccccc1 8751675 MQVOAAOLKOSSDB-INIZCTEOSA-N 473.624 3.441 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)[C@H]1CCS(=O)(=O)C1 9126947 QTBLOYPFBLKMAC-STQMWFEESA-N 468.670 3.059 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C1 9191004 IKFHAHSBVMFWKT-KRWDZBQOSA-N 459.568 3.191 0 40 JGAB COc1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 9378652 WSSZNGIPPJGAHP-UHFFFAOYSA-N 499.520 3.389 0 40 JGAB O=C([C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1)N1CCOCC1 9466047 JVJJLVSSZIKBDY-QGZVFWFLSA-N 465.457 3.253 0 40 JGAB COc1ccc(CCNC(=O)[C@H](C(=O)c2ccc(F)cc2)n2cc(Cl)ccc2=O)cc1OC 9763305 XWGWRZVWNVRXDS-QFIPXVFZSA-N 472.900 3.441 0 40 JGAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1 9974296 YPVAJROCNQWDGY-LEWJYISDSA-N 463.442 3.170 0 40 JGAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1CCC(Cc3ccccc3)CC1)C2=O 9985659 DYQVADQQRGAYQS-UZTOHYMASA-N 483.609 3.148 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 10541966 QILZCSVNMXBDPA-UHFFFAOYSA-N 494.997 3.264 0 40 JGAB COCCOC(=O)c1c(NC(=O)COC(=O)c2cccc(Cl)c2Cl)sc(C(N)=O)c1C 11029714 XDEMXIOMMQJTRA-UHFFFAOYSA-N 489.333 3.061 0 40 JGAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12486857 NSKPYTIYAQVODO-CPJSRVTESA-N 491.544 3.088 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1Cl 12534151 LCBBPNGEQUUCLY-UHFFFAOYSA-N 453.967 3.472 0 40 JGAB COc1cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NC3CCCCC3)n2)cc(OC)c1OC 12638862 SHVBKMXAASQZBV-UHFFFAOYSA-N 494.552 3.067 0 40 JGAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2C)no1 12676368 IIUOWZFYDJGWGJ-MDZDMXLPSA-N 468.579 3.078 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12677109 BRBWHGNMVXSKFT-UHFFFAOYSA-N 496.633 3.301 0 40 JGAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccco1 12703451 OXWDUIGNHMGUND-LJQANCHMSA-N 467.551 3.173 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715482 FIUSMMIJWZPYEH-NRFANRHFSA-N 497.614 3.184 0 40 JGAB Cc1nnc(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)n1C1CCCCC1 14200750 CUSAWOUYPFZIFH-HSZRJFAPSA-N 470.599 3.158 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccccc3Cl)CC2)c(C)c1 14358953 JDYUOEYGGUBKET-CSKARUKUSA-N 476.982 3.046 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15967869 NTSBYAHMGYMEAV-LMMUWCHVSA-N 463.603 3.020 0 40 JGAB biogenic CNS(=O)(=O)c1ccc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1 16224397 ZZWJLHIXOBSEEH-UHFFFAOYSA-N 480.468 3.237 0 40 JGAB Cc1ccc(Nc2nc(Oc3ccc(=O)n(-c4ccccc4)n3)nc(N3CCOCC3)n2)cc1 16887203 FXSGDGSVGATNRU-UHFFFAOYSA-N 457.494 3.098 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1ccc(Cl)c(Cl)c1 17170274 GAHWZONCJWHDSU-UHFFFAOYSA-N 499.310 3.281 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(OC)c1 18422156 XYAIHEXPLMETLL-QFIPXVFZSA-N 488.496 3.093 0 40 JGAB O=C(c1ccco1)N1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2cccs2)CC1 19342102 GXUBKABFFCTSPJ-HXUWFJFHSA-N 452.515 3.062 0 40 JGAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19569208 XJQWLLABMKRGSC-OFVILXPXSA-N 470.577 3.458 0 40 JGAB Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 20614381 FYDONALRCBYOID-XMMPIXPASA-N 486.572 3.342 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)[C@@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O 21986511 FAYBZSOZQDRROT-DWJNZPNVSA-N 497.588 3.231 0 40 JGAB O=C(c1cccs1)N1CCN([C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 25436487 UFRSBMQBFGVFLF-OAQYLSRUSA-N 455.605 3.226 0 40 JGAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)CC1 26735907 YLTJDTFKXZZJNE-UHFFFAOYSA-N 452.507 3.382 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3nc4ccccc4nc3N3CCCC3)CC2=O)cc1OC 28510060 GODXEQCCWCAVMO-MRXNPFEDSA-N 461.522 3.239 0 40 JGAB CS(=O)(=O)N1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1 32754752 OWNVOWVVPCRBPM-UHFFFAOYSA-N 458.971 3.347 0 40 JGAB COc1cccc(CNC(=O)Cn2cnc3c(-c4cccc(C)c4)nsc3c2=O)c1OC 33300181 NPJSGXVVWZHGOK-UHFFFAOYSA-N 450.520 3.162 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)n1 35306433 IFDXBQNPABLGOA-HSZRJFAPSA-N 472.611 3.245 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl)c1ccc(C)cc1 40009919 HLULNGRZGXPBDF-LJQANCHMSA-N 452.960 3.369 0 40 JGAB COc1ccc(C(=O)N2CCC(N(C)c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 40150177 VYTJTOACIQVWQZ-UHFFFAOYSA-N 457.596 3.221 0 40 JGAB COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)n2)cc1 42379391 UWVCEBVCEHWYIK-UHFFFAOYSA-N 453.568 3.189 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1 49008870 RABXXHCLXDRQBU-UHFFFAOYSA-N 485.953 3.493 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945211 IDWXNTWKLQQVEX-DEOSSOPVSA-N 460.578 3.008 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(C)c2)c(=O)c2sccc21 57490068 PDYOBISMTMBMSG-UHFFFAOYSA-N 463.515 3.338 0 40 JGAB Cc1cccc(C(=O)N2CCSCC2)c1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 58310442 YHLRQHARIOCLJK-UHFFFAOYSA-N 454.520 3.433 0 40 JGAB Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(CC(C)C)c(=O)c2[nH]1 67237799 XPDWEMARCPKCQY-UHFFFAOYSA-N 457.575 3.269 0 40 JGAB O=C(CSc1ccnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1)Nc1ccc2c(c1)OCO2 82086876 BLFIFMXZFXHEJT-UHFFFAOYSA-N 498.542 3.396 0 40 JGAB CN1C(=O)[C@@](O)([C@@H]2C(=O)Nc3ccc(Br)cc32)c2cc(Br)ccc21 101009561 BBPZTHXKOLLWJO-YOEHRIQHSA-N 452.102 3.112 0 40 JGAB CCOC(=O)c1sc2ncn(CC(=O)Nc3cccc(I)c3)c(=O)c2c1C 104625340 ITPBWRLCAWXRNS-UHFFFAOYSA-N 497.314 3.186 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2C)n1C 107986885 YSTQKXMMVCRJNK-OAHLLOKOSA-N 467.551 3.132 0 40 JGAB CN(C)CCC[Sn](CCCN(C)C)(CCCN(C)C)CCCN(C)C 195752067 CODQHBNJJLPIOI-UHFFFAOYSA-N 463.343 3.242 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O)CC2 199403648 KXMJRKZMTFFIMQ-QHCPKHFHSA-N 450.466 3.014 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(N)=O)cc2)cc1)c1ccccc1 222858544 IBBPYWTWMQLRPU-SFHVURJKSA-N 465.575 3.325 0 40 JGAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224492706 JHMLIKVZZABSHV-XMMPIXPASA-N 466.559 3.455 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225111173 JLRXNOWNRQTMNA-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)s1)c1ccc(Cl)cc1 225115623 ITAOYFDAQUMIJT-UHFFFAOYSA-N 481.962 3.094 0 40 JGAB CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225883234 MFDVOKISTOLKKI-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB Cn1cc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H]3C(=O)NC(=O)[C@H]32)c2ccccc21 245241762 OJMSHOCEXTXPRC-FHWLQOOXSA-N 461.568 3.329 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CCOC[C@H](Cc4ccc5ccncc5c4)C3)ccc21 257244313 IKTLIHXKYNCIIS-LJQANCHMSA-N 460.534 3.292 0 40 JGAB CC1(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccc(F)cc2)CCN(c2ncccn2)CC1 257264143 LTCGLMOLWLPOQP-OAQYLSRUSA-N 465.573 3.135 0 40 JGAB COc1ccc(-c2cc(C(=O)N3[C@@H]4CN(C(C)=O)[C@@H]5CCCC[C@H]3[C@]5(C)C4)[nH]n2)c(OC)c1 257309622 UBRAKOQUQXSPFL-VZYCYIEDSA-N 452.555 3.488 0 40 JGAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@@H](Cc2cccc3occc23)C1 257334763 YHHLUBSBWFPOPR-NRFANRHFSA-N 464.562 3.475 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 261041599 YQSTZYSPSBZNIR-SFTDATJTSA-N 473.639 3.401 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl 408596264 TZVYJOWIYXBQOJ-SNVBAGLBSA-N 491.349 3.103 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662659 PEBZSZFMPPGRPP-KMNYTQEUSA-N 464.440 3.019 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 408662827 NRNVOKXPNJRELK-MIXHGWOXSA-N 472.541 3.204 0 40 JGAB CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408684598 PFLUZNCBTHZIQE-WZJDTNKPSA-N 458.558 3.198 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(Cl)c4)c(=O)n32)cc1OCC 408932945 FXTBAVWAJYIJDG-BYUJNSPJSA-N 498.988 3.469 0 40 JGAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)o2)C(C(=O)OCC)=C(C)N=3)cc1 408982971 KEQYYMAEBRNHPN-PZHBDVNGSA-N 466.559 3.489 0 40 JGAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 409123942 GAPKIWZGKRQMHA-IZZDOVSWSA-N 450.694 3.249 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 409261779 BEJALBCUVPNTQV-UHFFFAOYSA-N 468.531 3.244 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccc(F)cc3)CCO2)C1=O 643556229 KBMHGOGGEQQMJY-AREMUKBSSA-N 454.542 3.230 0 40 JGAB Cc1nc(C)c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)s1 643556915 QZTCDKGDRZHLJL-XMMPIXPASA-N 457.596 3.235 0 40 JGAB COc1cccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 933202 KVLNWSXIHKVZBD-UHFFFAOYSA-N 492.594 3.476 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1cccs1 2645899 QXDXAVDEXKKLNC-NRFANRHFSA-N 459.575 3.314 0 40 JGAB O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)Nc1nc(-c2ccccc2)cs1 3339682 PZHKWWHIUDXAIA-UHFFFAOYSA-N 461.446 3.323 0 40 JGAB Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccnc2)N3)cc1 8445406 AGISZQHIZLRIDO-UHFFFAOYSA-N 469.345 3.421 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3)nn2C)cc1 8635328 IFASSEFLJOJKMS-FJIJXJHWSA-N 493.633 3.202 0 40 JGAB biogenic,in-vitro O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1cccc(Cl)c1 8670855 UPYKJKKOJYFSKW-UHFFFAOYSA-N 478.014 3.007 0 40 JGAB NC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1 8753567 IEOJVYVHHVOLSG-UHFFFAOYSA-N 470.595 3.372 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 8816459 DTGJQGKHQKNDCS-GOSISDBHSA-N 473.595 3.498 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc2c(c1)OCO2 8995173 OANYSHZHYSOKEP-UHFFFAOYSA-N 492.507 3.013 0 40 JGAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9124181 ZCZJQUBWZVAMEW-UHFFFAOYSA-N 453.502 3.259 0 40 JGAB COc1cc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc(Br)c1O 9184771 FWPPEGUUNLRGKJ-HXUWFJFHSA-N 488.338 3.413 0 40 JGAB CC(C)[C@@H](C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1 9218278 OSVFYBJMEVFWRY-LJQANCHMSA-N 457.017 3.478 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)sc(C(C)=O)c1C 9348730 UUZQLFIRLGCXBM-UHFFFAOYSA-N 460.552 3.450 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)c2C)no1 9366532 XROAWCFVOUMXCA-RUZDIDTESA-N 478.505 3.202 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)C1 9390490 CMKIPEYOFAYCGR-CQSZACIVSA-N 450.944 3.419 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1cccc(Cl)c1 9578316 XJBDBKYHTQWAEJ-UHFFFAOYSA-N 466.954 3.481 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC1CC1 9580180 DEDKBRNFJCZDKO-UHFFFAOYSA-N 463.559 3.408 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCn3nnc4ccccc4c3=O)[C@@H]2c2cccs2)cc1 9588337 QNRAOXBDVNSOSU-XMSQKQJNSA-N 460.515 3.457 0 40 JGAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc1N 9634073 FLJKEHPHIWYAEE-UHFFFAOYSA-N 492.863 3.182 0 40 JGAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 9692323 WMXLBCDWZMPIJK-OKILXGFUSA-N 464.397 3.267 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 9711052 JNSBEWITADPIRI-UHFFFAOYSA-N 468.583 3.277 0 40 JGAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(F)cc2)CC1 9778529 QPAZZJBJNGCKMJ-UHFFFAOYSA-N 482.463 3.141 0 40 JGAB CCc1nn2c(=O)cc(CSc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)nc2s1 9779831 DQIGVLFZUIVEHQ-UHFFFAOYSA-N 491.620 3.322 0 40 JGAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1-c1ccccc1 9878499 KGDLSRCMWMUKKE-AWEZNQCLSA-N 463.523 3.245 0 40 JGAB COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OCC#N 9972558 WBZBMVMDNYIINP-OQLLNIDSSA-N 456.252 3.026 0 40 JGAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 10345318 GFCQVGSIBUWWNN-HNNXBMFYSA-N 482.584 3.322 0 40 JGAB CCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 11406505 OHTOSPKHFPZABV-QGZVFWFLSA-N 465.506 3.026 0 40 JGAB O=C(NCCc1nnc2ccccn12)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 11547060 WJYAXHLGRPVGDR-UHFFFAOYSA-N 473.917 3.295 0 40 JGAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 11660598 FWDBRMWRTGURFM-NRFANRHFSA-N 471.579 3.240 0 40 JGAB CCCNC(=O)[C@H]1CN(C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c2ccccc2O1 12547802 HSIJXQNBRHKPPD-OAQYLSRUSA-N 493.589 3.085 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12936036 MMNCNHFYRBHWNC-HXUWFJFHSA-N 467.909 3.428 0 40 JGAB Cc1cc2nn(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c(=S)n2c2ccccc12 13072164 FPSIVAASVNVNSF-UHFFFAOYSA-N 453.593 3.291 0 40 JGAB CCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 13149529 MQXCHNSVMDWRQC-UHFFFAOYSA-N 460.552 3.364 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508794 DZDPVLBZPKLQNH-RUZDIDTESA-N 457.534 3.277 0 40 JGAB Cc1c(N(Cc2c(F)cccc2Cl)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 13856253 VLCXRJGWWDERGB-UHFFFAOYSA-N 452.939 3.090 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1Br 14622850 XDRDMZKBCFZMSF-UHFFFAOYSA-N 495.804 3.009 0 40 JGAB C[C@@H](C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 14760466 QVYGXKDOBWKSEG-ORAYPTAESA-N 491.327 3.121 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16033877 XXTIDNJEEWOZFN-HZNUMKHLSA-N 471.966 3.027 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1OC 20016139 KHVOQKFQDVIMFA-SNVBAGLBSA-N 450.410 3.167 0 40 JGAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCN1CCOCC1 20411388 DCMQVXCZSXUKTE-JYFHCDHNSA-N 493.007 3.229 0 40 JGAB biogenic CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1c(F)cccc1F 20416242 KWTFAAAYMLVTBB-UHFFFAOYSA-N 499.540 3.412 0 40 JGAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20443912 UAAGJFDHUUXRLO-XMMPIXPASA-N 478.545 3.468 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCc1cccs1 21602772 AHYUVDVICZHFMP-MRXNPFEDSA-N 458.561 3.435 0 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O=C1NCCC[C@@H]2c3c(cc(Br)c(O)c3Br)O[C@]12N1CCCCC1 57063904 NITFWLKPVKKRHZ-QGHHPUGFSA-N 460.166 3.485 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286141 DQVKKRBCNPAUKX-HSZRJFAPSA-N 470.520 3.267 0 40 JGAB COc1ccc([C@H](C)NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1 67300762 MTMHGEXQODIWDH-HNNXBMFYSA-N 455.942 3.293 0 40 JGAB COc1ccc(CNC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)cc1OC 67320091 KGOJKUVXIFPHJR-UHFFFAOYSA-N 458.584 3.218 0 40 JGAB O=C(CN1CCOCC1)N1N=C(c2nc3ccccc3[nH]2)C[C@@H]1c1cccc(Br)c1 95116068 WWUDGZONNDJSDT-HXUWFJFHSA-N 468.355 3.335 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1C 139025397 MTVFYZAPXTWWTF-LJQANCHMSA-N 465.550 3.276 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 222594362 KPOLYJPEFGPARP-UHFFFAOYSA-N 494.997 3.494 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222616464 JMLPCMMESNMARO-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CC(C)Oc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 223299302 HURQCADOSBBYHS-UHFFFAOYSA-N 460.581 3.489 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223655346 GGJDPSXUOKJWQT-GOSISDBHSA-N 480.030 3.276 0 40 JGAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1C 223946747 MJRIMYLAXNNDSL-JOCHJYFZSA-N 460.596 3.323 0 40 JGAB CC(C)Oc1cccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c1 224629498 YCRKZIKINHMHPI-UHFFFAOYSA-N 459.612 3.152 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224951428 RHBQLPJQFZPFSF-XMMPIXPASA-N 487.666 3.383 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC(C)C)cc3)S(C)(=O)=O)ccc21 225104482 QBIAQOGDKNXDSO-UHFFFAOYSA-N 463.581 3.275 0 40 JGAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc(C2CCN(Cc3ccnc(N4CCCC4)n3)CC2)n1 257203283 APIVUEPLAVJHJO-UHFFFAOYSA-N 473.581 3.446 0 40 JGAB CCn1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c(C)n1 257231742 GHZYOLZTZBGGOJ-RUZDIDTESA-N 489.016 3.415 0 40 JGAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccccc2)cc1 257240838 HVJIJJFLDWUALA-NRFANRHFSA-N 461.536 3.061 0 40 JGAB CC(=O)N1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 257247674 JAAATMVVKLDFQL-FQEVSTJZSA-N 470.533 3.308 0 40 JGAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)cc1Cl 408598784 BDAHSASYASRTNC-UHFFFAOYSA-N 474.812 3.277 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 408653152 FAQNALNYYKIOPF-WQTXXOFMSA-N 462.502 3.333 0 40 JGAB CCc1ccc(N[C@H]2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc1 408781541 UHLRQCRIKZPDPH-KPVIDISKSA-N 487.006 3.409 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4Cl)c(=O)n32)cc1OCC 408940729 VKORPSYWTNMWSM-WCCCRJGXSA-N 498.988 3.469 0 40 JGAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1 408948380 RJEHFRINXRJYBD-AFHVAHMMSA-N 498.988 3.469 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc(C)cn1 585279895 GVPXLUFTPDORCJ-MHZLTWQESA-N 499.583 3.451 0 40 JGAB O=C(CN1CCCCCCOc2ccccc2Nc2ncccc2C1=O)N1CCC(O)CC1 643584564 DKADWECXARNUAK-UHFFFAOYSA-N 452.555 3.204 0 40 JGAB COc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 919426 KVGULRFCKYWTKC-UHFFFAOYSA-N 493.541 3.094 0 40 JGAB COC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12 2712405 GDVTWQFVKVXPJC-UHFFFAOYSA-N 450.369 3.091 0 40 JGAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccccc3)C(=O)N12 2967089 FIUZEZFXKXWIRV-LJQANCHMSA-N 464.547 3.038 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NCc1ccc(F)cc1 3481871 FTHRFVFDTKQFGF-UHFFFAOYSA-N 490.940 3.431 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)C[S@@](=O)C3)cc1 6184131 IQSABBQRYOZOKZ-JGCGQSQUSA-N 486.619 3.226 0 40 JGAB COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c1 8684761 ARJQUEFVVKMABX-NRFANRHFSA-N 474.542 3.371 0 40 JGAB CC(C)C[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)O 8877560 AHKXUIPLLFMHCE-KRWDZBQOSA-N 457.523 3.380 0 40 JGAB biogenic O=C(Cn1cnc2c(sc3nc(-c4ccco4)c4c(c32)CCCC4)c1=O)N1CCOCC1 8991120 ZTQIOVIZEXYBGU-UHFFFAOYSA-N 450.520 3.004 0 40 JGAB CC(C)C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2[nH]1 9113580 IBGPFGQMXITMQL-NRFANRHFSA-N 476.624 3.413 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)SCC(=O)Nc2ccccc2F)cc1 9128247 LKJFDAWXIOAUTA-CQSZACIVSA-N 453.561 3.211 0 40 JGAB O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1nc(=O)c2ccccc2s1 9357417 GAZKOCBMWPOAHK-UHFFFAOYSA-N 456.618 3.435 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cn(C)c3ccccc23)cc1 9429907 DALISEAALUTNJJ-VWLOTQADSA-N 470.529 3.326 0 40 JGAB COc1cc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccco2)cc(OC)c1 9510158 ZYZLVYONCOVKAD-UHFFFAOYSA-N 484.461 3.362 0 40 JGAB CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccccc3Cl)[nH]c2=O)cc1 9518181 MUJCOLOBUPBIDP-UHFFFAOYSA-N 487.969 3.065 0 40 JGAB C[C@H](Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)C(=O)N[C@H]1CCS(=O)(=O)C1 9545053 BOPMDCFUNYNCLC-ZFWWWQNUSA-N 477.922 3.309 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9591479 FCSKLMNXYZDCMY-HSZRJFAPSA-N 470.570 3.440 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 9666233 IZKSFHGFILEMPJ-INIZCTEOSA-N 472.592 3.315 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)/C=C/c2ccsc2)c(=O)[nH]c1=O 9739338 JTKMBXRIVKHSII-MDZDMXLPSA-N 454.552 3.236 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1 9761816 DIRORXABSKHJCW-UHFFFAOYSA-N 471.897 3.479 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCCO4)CC2)c1 9779355 HPACTBABLOMGJR-UHFFFAOYSA-N 458.536 3.090 0 40 JGAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21)c1ccc(Br)o1 9823744 MOMAVBTUYPQOKR-UHFFFAOYSA-N 476.718 3.080 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(F)cc2F)c1 9983885 UUSXKGPPQLMHFG-UHFFFAOYSA-N 453.511 3.084 0 40 JGAB O=C(NCCc1ccc(Br)s1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 10501270 NVQQLMYKQRWPIW-UHFFFAOYSA-N 475.405 3.409 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1C 10790426 XLNBFJRVLMZKEE-UHFFFAOYSA-N 468.531 3.352 0 40 JGAB COc1cc(OC)nc(NC(=O)CSc2nccn2-c2ccc(Br)cc2)n1 11395077 GIOVOLVILFFLBT-UHFFFAOYSA-N 450.318 3.173 0 40 JGAB Cc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c(Br)c1 11906450 BZCBKPNPHYSBCG-UHFFFAOYSA-N 487.397 3.242 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2ncc(-c3ccccc3)n2C2CC2)cc1 12525425 HXGWKCVOPORCDO-UHFFFAOYSA-N 484.603 3.184 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccc(F)cc2)CC1 12608976 ZFAYPFWEOKXSNP-LFYBBSHMSA-N 469.538 3.259 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnc(C)n1C1CC1 12793181 JDWGAMQHMRYKSJ-UHFFFAOYSA-N 479.628 3.226 0 40 JGAB Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 12914870 CLRZEHBDUJTPBU-UHFFFAOYSA-N 494.495 3.473 0 40 JGAB O=C(NCc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12978617 OOCPMWKPAFZYNG-UHFFFAOYSA-N 496.532 3.166 0 40 JGAB CNC(=O)c1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)cc1 13128435 MHPXUVJREYOFOM-UHFFFAOYSA-N 498.649 3.093 0 40 JGAB O=C1C[C@H](C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CN1Cc1ccccc1Cl 14160577 VFFFSFIBSMQZOS-KRWDZBQOSA-N 452.942 3.195 0 40 JGAB Cc1ccc(C)c(OC[C@@H](O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C 14202333 KAQIJGNUPHLPFI-QGZVFWFLSA-N 468.579 3.149 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)n[nH]c1=O 14640905 YZRFCKUOKRJESL-UHFFFAOYSA-N 480.638 3.425 0 40 JGAB Cc1nc(-c2ccccc2)c(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 15608460 KOKKDWBZEYMMNF-UHFFFAOYSA-N 458.561 3.496 0 40 JGAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 16180151 VXSMFHACJADHLJ-UHFFFAOYSA-N 482.606 3.325 0 40 JGAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(O)cc2)N1CCCN1CCOCC1 16741715 PDUIBYFNRAKJBR-NRFANRHFSA-N 454.910 3.420 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(SC)c3)nc2O)cc1 16840682 FMQMHVUTZNMYRA-UHFFFAOYSA-N 477.589 3.476 0 40 JGAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(Cl)cc1 18105219 SSMZBMRMKRRJFO-OAQYLSRUSA-N 477.392 3.344 0 40 JGAB CCOc1ccccc1N(CC(=O)N1CCN(CC)CC1)S(=O)(=O)c1ccc(Cl)cc1 19856466 XVEKEQOGQDOTCH-UHFFFAOYSA-N 466.003 3.098 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21)Nc1ccccc1C(F)(F)F 20356833 PMSZHXTXIJVYJB-UHFFFAOYSA-N 454.408 3.264 0 40 JGAB Cc1cccc(C)c1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884380 KBZNRLCSYNIRKT-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1 22307695 FXCGFPVDNZHAQB-UHFFFAOYSA-N 482.933 3.362 0 40 JGAB Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC4(CC3)OCCO4)c(O)n2n1 23157033 NXHOQQIRBVZXQS-OAHLLOKOSA-N 465.373 3.496 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 23354204 YEDMEZZQKCMCOD-UHFFFAOYSA-N 466.563 3.304 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc4ccccc4c(=O)n3CCCO)ccc21 24535199 RUCCRGCMSKMMIL-HNNXBMFYSA-N 451.548 3.051 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)C1 26089648 ICXUVWFQNCLUKC-HNNXBMFYSA-N 457.577 3.341 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 27569644 WUSSNSSJOBFTJV-PGMHBOJBSA-N 450.491 3.435 0 40 JGAB biogenic O=C(N[C@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 31706232 CXMQJJASTSGJCK-JOCHJYFZSA-N 483.498 3.403 0 40 JGAB COCCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2ccccc2c1=O 32910379 XVFZAAZOEPKLBI-FQEVSTJZSA-N 469.538 3.496 0 40 JGAB CC(C)CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1 32924985 UAHIYAWMVZKERK-HXUWFJFHSA-N 457.596 3.136 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1Cl 35088646 RGJNPOUXJRHZDL-UHFFFAOYSA-N 451.976 3.383 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)c1 35363842 PHFQTRIVXKFRLW-KHTISZTLSA-N 481.936 3.097 0 40 JGAB biogenic O=C1CN(CCC2=CCCCC2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408685 PZPCWXHKZBJBIS-RBUKOAKNSA-N 453.402 3.154 0 40 JGAB NC(=O)[C@@H]1CCCN(Cc2ccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)cc2)C1 60341400 GEEGBXLOTSGOES-XMMPIXPASA-N 476.621 3.194 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cccc(Br)c1 64817633 URNMMFUNBCPWPF-UHFFFAOYSA-N 496.365 3.138 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCC(F)(F)F)c3c2)cc1 68682704 GPZYILRZYXEODE-UHFFFAOYSA-N 469.441 3.020 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(Br)c1 71328430 DTSYQWOISOXRFI-UHFFFAOYSA-N 498.293 3.193 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1 72332001 ATHRYVYSKSBOKE-UHFFFAOYSA-N 488.544 3.169 0 40 JGAB O=C(c1sccc1S(=O)(=O)Nc1cccnc1)N1CCCN(Cc2cccs2)CC1 84425160 YXRPOWNCFTZGQR-UHFFFAOYSA-N 462.622 3.354 0 40 JGAB C/C=C(\C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)[C@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12 85930789 LYTPVRMVQVQYGM-XPVOBLBPSA-N 450.572 3.270 0 40 JGAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 95482546 MKSAXPMCHFPRRI-KRWDZBQOSA-N 450.004 3.384 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100788201 KEJXYMQLJYZAFQ-KPARNRDPSA-N 480.568 3.333 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 139819239 BPJMIODHLUZDPL-IBGZPJMESA-N 467.551 3.371 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223054057 ODHQKGZIIAGJLA-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223789507 PUTLXGNXWJRVIX-GOSISDBHSA-N 485.581 3.298 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1 224043929 DVHKZPVTONDRIL-OAHLLOKOSA-N 496.345 3.232 0 40 JGAB C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224253669 HZELQTMBVKOJBX-QGZVFWFLSA-N 450.988 3.359 0 40 JGAB CCc1ccc(O[C@H](CC)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224341305 XLZMAUXJWACMCU-HSZRJFAPSA-N 460.596 3.386 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc21 225058000 ONJKCZVSMLQRJC-INIZCTEOSA-N 451.957 3.045 0 40 JGAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccccc1F)S(C)(=O)=O 225116582 BKUZMFLJOYSNPK-HNNXBMFYSA-N 451.545 3.405 0 40 JGAB CC1(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3)C2)CCN(S(C)(=O)=O)CC1 257227416 FPDWNCDAZWNZDM-GOSISDBHSA-N 458.584 3.037 0 40 JGAB COc1cc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OCCO 257240225 HSQKOKXIKWWVAU-QFIPXVFZSA-N 478.589 3.420 0 40 JGAB CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCOCC3)CCN2C)cc1 257274046 NJIUNSRCXMBPIO-RUZDIDTESA-N 467.610 3.314 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260747743 OSLBXWZWPYBDJT-GOSISDBHSA-N 480.030 3.356 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260779511 ZFXDYKZEJNKDQD-OAQYLSRUSA-N 473.639 3.054 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 409391917 PEKGUWLIZLLGJC-UHFFFAOYSA-N 480.970 3.321 0 40 JGAB O=C1COc2ccc(NC(=O)N3CCN(c4nn5cc(-c6ccc(F)cc6)nc5s4)CC3)cc2N1 615485752 OXXBIXDZWPGNSJ-UHFFFAOYSA-N 493.524 3.282 0 40 JGAB COc1ccc(CCN(Cc2ccccc2)C(=O)N[C@H]2CCC[C@@H]2CNS(C)(=O)=O)cc1 1681716042 QMMGZMOFVJOBKS-GGAORHGYSA-N 459.612 3.167 0 40 JGAB Cc1cccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)c1 628207 XYODZCIJKCUYKN-UHFFFAOYSA-N 487.603 3.225 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NC1CCCCC1 902375 UNJLRKIOAFSFPG-UHFFFAOYSA-N 450.586 3.062 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1 1332951 JIXKOVWONWRBMI-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)NCC(F)(F)F 2657598 OKIAQSBQGBALQS-UHFFFAOYSA-N 475.452 3.265 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3560683 KTVXXSZJJMVLRO-UHFFFAOYSA-N 496.541 3.494 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccccc1OC 8779067 HGQIRLMBKUNZRD-YWFITGJYSA-N 454.573 3.177 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C 9095927 PVGANLHLROKNAV-MRXNPFEDSA-N 471.612 3.402 0 40 JGAB COc1ccc(Nc2nnc(SCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)s2)cc1 9119372 XIAJQWZDCVBADN-OAHLLOKOSA-N 470.642 3.054 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C1=O 9128661 MGTYKNIUZVFJHW-NDEPHWFRSA-N 485.540 3.454 0 40 JGAB O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9366853 RDWFFVSFSHFGBH-UHFFFAOYSA-N 494.595 3.243 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)c1C 9539736 FTLCQGJCHHZVAO-KRWDZBQOSA-N 490.578 3.094 0 40 JGAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662801 YCKWCCUBCFSVPK-PKOBYXMFSA-N 485.631 3.134 0 40 JGAB Cc1cc(C)cc(-n2ccn3c(CCC(=O)N4CCN(c5cccc(C)c5C)CC4)nnc3c2=O)c1 9688347 KLMWICFLFHKBDU-UHFFFAOYSA-N 484.604 3.395 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1 9884672 RANNDZHERCIJEM-UHFFFAOYSA-N 479.653 3.229 0 40 JGAB COc1ccc(C)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 10166345 SCAYOJBNMNMSRQ-UHFFFAOYSA-N 477.583 3.265 0 40 JGAB Cn1ncc2c(SCC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)ncnc21 11684593 DHLZWYPHWFRYLI-UHFFFAOYSA-N 455.931 3.350 0 40 JGAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)C1=O 11905056 MFTPYNZQKZRGDO-SFHVURJKSA-N 470.572 3.395 0 40 JGAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CNCCCN1CCOCC1 12600854 BKEQTYIGWUHVIB-UHFFFAOYSA-N 466.003 3.496 0 40 JGAB COCCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1 12714928 HVUQOTPYWXFUOA-UHFFFAOYSA-N 498.634 3.251 0 40 JGAB COCCCN(C(=O)c1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12786714 BNYCOKFJSFFICC-UHFFFAOYSA-N 477.348 3.157 0 40 JGAB CCOC(=O)c1c(NC(=O)COc2ccc3ccc(=O)oc3c2)sc(C(=O)N(C)C)c1C 12853949 IBSDYCKCQHPRQF-UHFFFAOYSA-N 458.492 3.059 0 40 JGAB COC(=O)[C@@H](CC(=O)c1ccc(OC)c(OC)c1)c1cc(=O)oc2c(OC)c(OC)ccc12 12901991 UVDXSNPODWVQRK-INIZCTEOSA-N 456.447 3.357 0 40 JGAB biogenic O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cccc(Oc2ccccc2)c1 12935116 ANAKIZNWYBXKHU-UHFFFAOYSA-N 452.532 3.430 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)nc1 12951399 VRAPBEJQKFWRLD-KRWDZBQOSA-N 474.608 3.142 0 40 JGAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495563 VQUSPYSDSVKHGT-RXVVDRJESA-N 492.536 3.017 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2 13502011 CXPVJXREZLBMHM-UHFFFAOYSA-N 484.509 3.079 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccs1 13506461 IKKXPVUBFZCJIJ-FQEVSTJZSA-N 463.625 3.205 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1C 14108241 RYPZHSLRAKVRLJ-OAQYLSRUSA-N 458.580 3.497 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 14200756 WBVKLGSYQZFFGR-CABCVRRESA-N 492.648 3.155 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c(C)noc3C)ccc2N2CCOCC2)cc1 14908174 FIHIABKMADUQAH-UHFFFAOYSA-N 486.550 3.190 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15967873 NTSBYAHMGYMEAV-KKPNIWNPSA-N 463.603 3.020 0 40 JGAB biogenic CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccccc1 16599399 NNJVITHXROPNSF-AREMUKBSSA-N 492.645 3.230 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 18125361 PCDPFNSHIIWTSM-QZTJIDSGSA-N 482.920 3.228 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3sc4c(c3c1=O)CC[C@@H](C)C4)CC2 18353519 DABVPLCPUNFICN-CQSZACIVSA-N 453.564 3.185 0 40 JGAB O=C(NCCCN1CCc2ccccc21)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20457128 LCSWVVSSSDYZID-DEOSSOPVSA-N 469.651 3.230 0 40 JGAB COc1cc(Br)c(S(=O)(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1OC 23025550 OUROGVRVZWYZOU-GFCCVEGCSA-N 492.413 3.252 0 40 JGAB COc1ccc(-n2ccnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1 23883478 ZTPNTDVCPZGZPM-UHFFFAOYSA-N 452.580 3.122 0 40 JGAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23983103 MDYSFQMRQSLXCW-UHFFFAOYSA-N 461.547 3.233 0 40 JGAB CN(Cc1cnn(C)c1)C(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 24471981 OJEPVDFQUAEWFO-UHFFFAOYSA-N 457.328 3.472 0 40 JGAB COc1cc(N2C[C@H](C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)CC2=O)cc(OC)c1OC 32619722 MLLWOEOYSPXPII-QGZVFWFLSA-N 476.533 3.258 0 40 JGAB CCN(CC)Cc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1 32772543 ZVTTVWBENFSKTG-MRXNPFEDSA-N 482.444 3.274 0 40 JGAB CS(=O)(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2nc3ccccc3o2)CC1 32926730 CUXFKKKUMCLSKZ-OAQYLSRUSA-N 499.589 3.264 0 40 JGAB CCOc1ccccc1NC(=O)CSc1cc(N2CCC(C(=O)NC3CC3)CC2)ncn1 33312074 KOZNETVHLNUQQA-UHFFFAOYSA-N 455.584 3.101 0 40 JGAB CCOC(=O)CN[C@@H](c1ccc2c(c1)OCO2)c1nnnn1C(c1ccccc1)c1ccccc1 35728627 OUBGOUVKKJQCNH-DEOSSOPVSA-N 471.517 3.282 0 40 JGAB CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C 38749348 MAYJVBBZJLABTA-HUMDQVGNSA-N 485.710 3.333 0 40 JGAB COc1cc(Br)c(CC(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1OC 40069395 DBXNHMLOCQVZJP-UHFFFAOYSA-N 485.400 3.012 0 40 JGAB COC(=O)CCOc1ccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)cc1 40156997 YXZQXPNIEIZTPW-UHFFFAOYSA-N 459.524 3.278 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 45451535 RNHSRCZDPANEKU-LBPRGKRZSA-N 477.801 3.375 0 40 JGAB CCn1c(=O)c(C(=O)CNC(c2ccccc2)c2ccccc2)c(N)n(Cc2ccccc2)c1=O 57352287 ICWLNVKTYUSFFV-UHFFFAOYSA-N 468.557 3.222 0 40 JGAB Cc1ccc(-c2noc(-c3cccn(CC(=O)N4CCN(c5ccccc5F)CC4)c3=O)n2)cc1 57511288 UVPHIJUDOHQYDJ-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)s1 59474768 OOMBNWYRJHZKSA-UHFFFAOYSA-N 481.650 3.138 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3ccc(Br)cc3O)C2)cc1 60359328 UCHQPNMJXICCFR-HNNXBMFYSA-N 467.385 3.294 0 40 JGAB COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(CN3CCCCCC3)cc2)cc1OC 62572262 PFKNLVWMTMNTJD-UHFFFAOYSA-N 489.638 3.065 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1C(F)(F)F 64817626 KGEWTRAGRNIQFB-UHFFFAOYSA-N 485.466 3.394 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1 100398844 NKXBKOFKMPXLPK-GZZFYXJKSA-N 498.535 3.211 0 40 JGAB O=C(C1CCCC1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCC5)C4)nn3c(O)c2C1 100492989 PRRZZGGQPLELBN-LJQANCHMSA-N 465.598 3.406 0 40 JGAB CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1cc(Br)c(OC)cc1OC 101114294 WZRZSHNGORZGDB-INIZCTEOSA-N 455.330 3.290 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222626311 ZHYKXRQITABKPA-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccco2)cc1 222717001 DUAPHRGTPIPSFY-HXUWFJFHSA-N 497.617 3.244 0 40 JGAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223048215 JYNYLLRVYPGAQD-DNQXCXABSA-N 471.671 3.231 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223563300 BQYHJNXFKTXMLI-FQEVSTJZSA-N 473.639 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3cccc4ccccc34)CC2)cc1 223578186 LQDUKBSWWVTJLY-UHFFFAOYSA-N 468.575 3.444 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224042921 AQBAOKVIICXYHX-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224580850 MRWMTKBRNLAXLU-QFIPXVFZSA-N 498.020 3.172 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 224667102 WAHLFEADNQJMKJ-KRWDZBQOSA-N 453.514 3.144 0 40 JGAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224815198 KPBORQRNXKVNAG-UHFFFAOYSA-N 467.547 3.257 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc(SC)c3)S(C)(=O)=O)ccc21 225114627 YWRGODJAKFUVFE-UHFFFAOYSA-N 451.595 3.210 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 225432017 UWYUNWISQWOMFV-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3cc(F)ccc3OC)c2)cs1 226057478 XVYSBZPANWFBFC-UHFFFAOYSA-N 494.570 3.267 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1C 226065069 CNZSGGZBWGPPJT-UHFFFAOYSA-N 494.610 3.089 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253609703 AWDRATDZQPNJFN-JJMBRDSGSA-N 499.714 3.397 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260863007 UKPYONGYTIMPRH-HSZRJFAPSA-N 491.629 3.488 0 40 JGAB COc1ccccc1CNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 408543571 FMTCYPQPGTYHII-UHFFFAOYSA-N 454.548 3.357 0 40 JGAB COc1ccc(N(CC(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1Cl 408623522 ROTJETAQJAPTEM-UHFFFAOYSA-N 463.339 3.424 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c(OC)c1 408651858 BKMSJPJOWDCAHE-CQSZACIVSA-N 491.338 3.310 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1 408666083 SFGMAIVTKYXISC-UHFFFAOYSA-N 452.463 3.092 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)ccc1Cl 409310768 BSROFLFVJFNGIM-UHFFFAOYSA-N 475.748 3.294 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409412562 XOFHFTQTDQKNRO-UHFFFAOYSA-N 479.986 3.144 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c(=O)oc2c1 2122054 CRKWSFPJWAMIHR-KRWDZBQOSA-N 459.882 3.127 0 40 JGAB biogenic Cc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2137671 YQMNGSBOQZDYSX-GOSISDBHSA-N 470.865 3.133 0 40 JGAB biogenic COc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)Nc3ccccc3)c2cc1OC 2690956 CUFSFMCTRRTWKM-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB CC[C@@H](Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCCCOC 2969227 KLDSVAHCMLTKES-HXUWFJFHSA-N 481.626 3.357 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 3669751 CEIMQHIOJZFCKZ-UHFFFAOYSA-N 477.641 3.092 0 40 JGAB CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1 4355492 QRRGCGXRHZNVOQ-UHFFFAOYSA-N 470.551 3.091 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148919 KDTDYCTVARAAGX-QFIPXVFZSA-N 452.559 3.468 0 40 JGAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 6193613 CWKXWEQKLXFKAU-CYFREDJKSA-N 456.550 3.463 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)Nc3ccccc3F)c1)C2=O 8744954 PNSFCRSFIGNNDC-CMJOXMDJSA-N 488.541 3.066 0 40 JGAB Cc1cccc(N2CCN3c4cc(Cl)ccc4CC4(C(=O)N(C)C(=O)N(C)C4=O)[C@@H]3C2)c1C 8773682 USYXUTQSJWZLMH-NRFANRHFSA-N 466.969 3.245 0 40 JGAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN(CC)CC)s1 8912478 ZWFTTXOYGGGHLO-UHFFFAOYSA-N 459.659 3.222 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 8965906 QAOLRPWWQWKXSL-XMSQKQJNSA-N 495.619 3.234 0 40 JGAB COc1ccc(NC(=O)Cc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)cc1 9304231 UAFFKRXJCJNRPJ-CYBMUJFWSA-N 450.524 3.095 0 40 JGAB O=C1S[C@@H](Nc2ccc(Br)cc2)C(=O)N1CCN1C(=O)c2ccccc2C1=O 9338818 MNNCBKOCJXURKG-OAHLLOKOSA-N 460.309 3.179 0 40 JGAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9550404 LTIYYZWISLXQEW-UHFFFAOYSA-N 451.961 3.127 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4OC)CC3)cs2)cc1 9573714 PQCYSQOYEJHUIV-UHFFFAOYSA-N 466.563 3.304 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)C1 9667472 OWQPVXFKZAOTJJ-AZUAARDMSA-N 487.597 3.276 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9731155 XBWWBQRQEYLMRS-QYBDOPJKSA-N 464.566 3.270 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1C 9765272 FNCOFHRWJDTBCC-KRWDZBQOSA-N 490.578 3.411 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1nnc(-c2ccccc2)o1 9814053 MJTHBIXMAICZJN-NRFANRHFSA-N 470.485 3.260 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974402 SBXQUEFOJLGJPG-KRWDZBQOSA-N 481.412 3.217 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1OC 10156756 KJMCRWINFGLBLT-UHFFFAOYSA-N 465.893 3.462 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 10220907 RLUSZEZPIVDYST-UHFFFAOYSA-N 456.911 3.256 0 40 JGAB COc1cc2ncn(CCCC(=O)N3CCCN(C)c4nc5ccccc5nc43)c(=O)c2cc1OC 10494355 ZERVZPXYWYPXKC-UHFFFAOYSA-N 488.548 3.010 0 40 JGAB COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1 12685377 QFCDCWPIIWGKFO-SFHVURJKSA-N 452.960 3.483 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2C)cc1S(=O)(=O)N1CCOCC1 12778879 DWSYIOOGUJJFHV-XBXARRHUSA-N 495.395 3.439 0 40 JGAB C[C@H](SCc1ccccc1OC(F)F)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12790292 CSONFWJPLSTYTN-INIZCTEOSA-N 470.563 3.443 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1SCc1cscn1)[C@@H]1CCS(=O)(=O)C1 12888945 IPYJCOVRICCJGS-GDBMZVCRSA-N 468.622 3.016 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(Br)s3)c2)C[C@@H](C)O1 13001024 FTRWHZULSSVONU-OKILXGFUSA-N 487.441 3.281 0 40 JGAB O=C(NCCc1ccccc1F)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br 13028568 VUPKDSOVKMAWIW-OAHLLOKOSA-N 485.375 3.018 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)CC2)cc1 13097760 PYIYJOZUNVQUPX-HXUWFJFHSA-N 484.622 3.069 0 40 JGAB CCc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)C(C)C)cc1 13502817 VWHVGZKTNITISB-RUZDIDTESA-N 497.617 3.495 0 40 JGAB COc1ccccc1N1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1 13584807 YTRGKCDBLRPDPW-UHFFFAOYSA-N 495.601 3.248 0 40 JGAB C[C@@H]1c2cc3c(cc2CCN1C(=O)c1ccc(=O)n(CCOc2ccccc2)n1)OCCCO3 13592730 FFXMIOGOKURBEJ-GOSISDBHSA-N 461.518 3.243 0 40 JGAB COC(=O)CCn1c(S[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)nc2ccccc2c1=O 14245169 QAKJERKRDIKHLZ-CQSZACIVSA-N 453.520 3.282 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)ccc1Cl 14410953 KEQSXIDSBLCQNN-UHFFFAOYSA-N 475.748 3.294 0 40 JGAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NC(=O)Nc1ccc2c(c1)OCCO2 14897825 SYJYTJJQWOJXQE-FPYGCLRLSA-N 455.471 3.326 0 40 JGAB O=C(Nc1ccc(I)cc1)c1nc(-n2cnnc2)ccc1Br 15867177 WWLVBMLMOXEAQO-UHFFFAOYSA-N 470.068 3.282 0 40 JGAB O=S(=O)(/C=C/c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 15987573 HNMGINVQKPSYHC-DTQAZKPQSA-N 476.562 3.155 0 40 JGAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18097833 OLCWJQRWVHZNOK-AFXVXQJMSA-N 454.461 3.343 0 40 JGAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(Cl)ccc1Cl 20533417 RYYJRRFYQROFBS-RKPNYOAGSA-N 451.331 3.298 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1 20567842 KJPNISFNPSDKLA-UHFFFAOYSA-N 458.584 3.001 0 40 JGAB COc1ccc([C@H](c2c(NC(C)=O)sc3c2CCCC3)N2CCN(CCO)CC2)cc1OC 22030891 DXHCFHXEKBBRJR-XMMPIXPASA-N 473.639 3.302 0 40 JGAB CC1CCN(CCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 22914012 LZYFYXVYEKWPFG-UHFFFAOYSA-N 498.693 3.045 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(CN3CCN(Cc4cccc5ccccc45)CC3)C2=O)c1 23475252 LLBRHMXYXOWQKO-MHZLTWQESA-N 458.562 3.391 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(C/C=C/c2ccccc2)CC1 23844531 JHSVXNHRRIDENI-AZJBKQKUSA-N 459.637 3.006 0 40 JGAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 26100297 HRIJBUDJRFFNFI-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)NC[C@H](O)c3ccccc3OC)c2)c1 32023183 GUCRUDYYIWEETA-QFIPXVFZSA-N 466.490 3.134 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(F)cc3)cc2NC1=O 32772811 MLPJYSGEHMMXRS-NYHFZMIOSA-N 495.532 3.299 0 40 JGAB O=C(CCSc1nnc(C2CC2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 32871205 YYFKUYUOLVQAMD-UHFFFAOYSA-N 461.613 3.396 0 40 JGAB COc1ccc(-n2ncc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2C(F)(F)F)nn1 32909364 BRENCFNVJONODB-QGZVFWFLSA-N 460.460 3.257 0 40 JGAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32983281 OLCWWMIAXHFCHR-HXUWFJFHSA-N 456.589 3.290 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1 35292613 OPUSZFTVJNAUGV-HRAATJIYSA-N 450.004 3.386 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1 35325436 BBFUBEOMGIJAIA-UHFFFAOYSA-N 477.609 3.276 0 40 JGAB O=C(Cn1ccc(C(=O)Nc2ccc(Br)cn2)n1)Nc1ccc(Br)cn1 36617848 WFQBRHVRHQQEEO-UHFFFAOYSA-N 480.120 3.089 0 40 JGAB C[C@@H](Nc1cc(S(N)(=O)=O)ccc1N(C)C)C(=O)Nc1ccc(OCc2ccccc2)cc1 40162303 OMLCIXUWFUQPQQ-QGZVFWFLSA-N 468.579 3.418 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415517 PDNVMNVOCPKNCU-VWLOTQADSA-N 478.593 3.074 0 40 JGAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1ccc2[nH]c(CN3CCOCC3)nc2c1 70005814 UXNXYPPZBLNVMW-UHFFFAOYSA-N 476.562 3.285 0 40 JGAB COc1ccc(C2=C[C@@H](c3cc(OC)c(OC)c(OC)c3)n3nc(CCCO)nc3N2)cc1OC 100892514 ZRZPXVJTYUTDOR-SFHVURJKSA-N 482.537 3.302 0 40 JGAB COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 101234306 JDDXPORSFCQZGP-GPXNEJASSA-N 460.486 3.456 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Br)cc4)no3)C2=O)cc1 101272262 NXFMECPYELSGKT-SJORKVTESA-N 467.283 3.301 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 218118591 DIDVEYYMEQQBHT-OALUTQOASA-N 466.939 3.401 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222520350 LRVMRGVFOFNRLV-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c2ccccc2O1 222553641 FRMIXBQNRMVESI-YKSBVNFPSA-N 494.569 3.208 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223158303 SLNWUJKBBSTZIN-SFHVURJKSA-N 480.030 3.440 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223800768 PCZKYDRHVPWOEH-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NCC(C)C)c1 224445745 VIIVMZZQGNJJFE-IBGZPJMESA-N 479.577 3.261 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224663913 JANSMIBIWQOCKK-GOSISDBHSA-N 495.592 3.455 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCOCC3)c2)c2ccccc2)cc1 224710934 UBCATRALERHONO-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB S=C(NCCN1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCCCCC2)n1 225905006 ZXSQSSGYVWECAB-UHFFFAOYSA-N 456.616 3.268 0 40 JGAB CCOc1cc(CN2CCC[C@@H](Cc3nccnc3-c3ncc[nH]3)C2)ccc1OCC(=O)O 257296307 RCDYXEXBMZZWTO-KRWDZBQOSA-N 451.527 3.184 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260754699 QVRXIFXUGHYLGJ-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O 408549705 XJWIZZINECWCQB-LZYBPNLTSA-N 493.285 3.242 0 40 JGAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 408598742 ALSKKRLYLOUXIP-UHFFFAOYSA-N 468.421 3.240 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C 408675372 WYMYENTUVLIYER-UHFFFAOYSA-N 450.557 3.116 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2 408704835 UBGRZJRYPFPPPJ-UHFFFAOYSA-N 458.580 3.443 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OC(C)=O)c(OC)c2)C1=O 409348485 PMCZNRGQJVNJMK-ODLFYWEKSA-N 456.476 3.304 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1)N1CCCCC1 906355 YGBBNMAVDQBKDZ-SFHVURJKSA-N 484.665 3.293 0 40 JGAB CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 2664590 FCOHQHTYBGXQSU-INIZCTEOSA-N 477.590 3.190 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 3463800 QWQDIPUXYVCZJT-UHFFFAOYSA-N 458.467 3.431 0 40 JGAB O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 6182306 RQOIFOPXJAWFGR-UHFFFAOYSA-N 456.349 3.234 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1OC 6821008 CLCDGNCHOSNUEF-LJQANCHMSA-N 480.569 3.429 0 40 JGAB O=c1c2cc3c(cc2n(Cc2ccc(F)cc2)c(=O)n1Cc1nc(-c2ccccc2)no1)OCO3 8593309 KJXKOFKABJGIOR-UHFFFAOYSA-N 472.432 3.178 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccco3)n(C)n2)cc1OC 8635502 WHBKXGYDTLZGNJ-UHOSZYNNSA-N 450.539 3.305 0 40 JGAB biogenic,in-vitro O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 8746617 UAUUDKREOVPUKV-UHFFFAOYSA-N 482.512 3.450 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(-c2ccccc2)cc1 9111796 RHFOZBVHTOCJGS-UHFFFAOYSA-N 451.548 3.425 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccc(-n2cncn2)cc1 9337394 MGWOBLDIVRQXSX-LJQANCHMSA-N 493.633 3.424 0 40 JGAB COc1ccc(CCNC(=O)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)cc1 9414066 WLZSOULAGHYXMI-UHFFFAOYSA-N 471.557 3.466 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)c1C 9540436 HGEZIHFEBKXTHO-NRFANRHFSA-N 488.537 3.006 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9550279 ITUIYVBKWQHUON-NRFANRHFSA-N 489.981 3.422 0 40 JGAB CCOc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1OCC 9589129 GWQGBOICKKOBEG-UHFFFAOYSA-N 484.958 3.183 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1 9614016 OCLJPDDIIRXKNK-VWLOTQADSA-N 491.613 3.389 0 40 JGAB C[C@@H](OC(=O)CCCSc1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9633929 BDGQEMQCNSBEDM-CYBMUJFWSA-N 456.973 3.430 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1S(=O)(=O)N(C)C 9713571 PFOKEYFKRCMYHM-UHFFFAOYSA-N 487.603 3.323 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)n2)c(OC)c1 9908965 BZRBNNAFDDNDRG-UHFFFAOYSA-N 475.548 3.071 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9953634 WZEPUOQSNHHMEB-UHFFFAOYSA-N 451.552 3.240 0 40 JGAB CCCn1c(COc2ccc(Cl)cc2C(N)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 11115014 PHSCFZQYZYCKAH-UHFFFAOYSA-N 450.948 3.028 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCn3cnc4sccc4c3=O)n2)s1 11744582 SDFWUXVAPLOHRW-UHFFFAOYSA-N 459.578 3.308 0 40 JGAB CC(=O)Nc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cc1 12534478 HCSGUOXGAHMYOF-UHFFFAOYSA-N 451.552 3.346 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 12567467 CUHUAXLFOSJLKQ-BSEYFRJRSA-N 480.546 3.054 0 40 JGAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12792643 MXUMFTXHWSEPDI-UHFFFAOYSA-N 487.921 3.238 0 40 JGAB CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 12982658 YXDSZFGMHJRCRH-UHFFFAOYSA-N 465.616 3.125 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12998109 IRYPPQGGSMMTTJ-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccco4)c3C)C2=O)cc1OC 13039414 LMENEMCWXKKSOW-RUZDIDTESA-N 465.506 3.413 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 13041164 VWEPZSWRPGOJRN-DEOSSOPVSA-N 455.624 3.139 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1 13151104 ZLUQKDJGWIWKDB-QHCPKHFHSA-N 496.589 3.413 0 40 JGAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502758 QSKCRHSMZOXOCG-OAQYLSRUSA-N 477.652 3.283 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 13568819 ASWBFQKXBPAZFG-UHFFFAOYSA-N 453.967 3.374 0 40 JGAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 13692521 UKYMOYZVXKSFLR-UHFFFAOYSA-N 491.979 3.198 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCc4ccccn4)cc3s2)cc1 13723236 NNVXKXZHIZXJQX-UHFFFAOYSA-N 454.533 3.431 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 15438406 ZYNXDVMNGZXGAD-UHFFFAOYSA-N 493.651 3.065 0 40 JGAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](C)NC(=O)OCc3ccccc3)cccc12 16681886 PXOAOHHDGGNECA-MRXNPFEDSA-N 455.536 3.391 0 40 JGAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)NCc3ccco3)CC2)c1 16844204 SACBULBTBGOJBM-UHFFFAOYSA-N 459.593 3.399 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 19856071 AWISNQBUQZUETN-UHFFFAOYSA-N 498.557 3.253 0 40 JGAB CCN(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OC)c(C)c1 19929927 YWCKDKBXZVRNCY-UHFFFAOYSA-N 456.948 3.324 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 20018677 QUZZWPLFYTVQMN-OAHLLOKOSA-N 450.532 3.121 0 40 JGAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20393630 MJSAKDXPDBZBOB-HSZRJFAPSA-N 464.518 3.078 0 40 JGAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1OC 20458070 KAIJHMMKTRVOMT-CQSZACIVSA-N 485.400 3.418 0 40 JGAB C[C@H](NC(=O)C(=O)NCc1ccccc1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 22852801 MLIUCZJMQKAQOK-OFVILXPXSA-N 476.646 3.428 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22934542 RINIDQPTADUOFW-OKZBNKHCSA-N 470.536 3.319 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O 23967658 LWCDIFADZGDJTO-JOCHJYFZSA-N 489.504 3.282 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3Br)CC2)c1 25517781 OZTSICNYMREONN-UHFFFAOYSA-N 451.292 3.204 0 40 JGAB C[C@@H]1CCCN(Cc2csc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)n2)C1 28683810 VRZTZQBRYZITAV-MRXNPFEDSA-N 487.651 3.175 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 28968432 NXGJXGVFNIWWAQ-MRXNPFEDSA-N 462.453 3.403 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)CC1 29616441 VJFPBBZFPOQHBZ-VQIMIIECSA-N 464.035 3.422 0 40 JGAB COc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 30854367 DBTLNBFVUPMUKF-DEOSSOPVSA-N 466.559 3.451 0 40 JGAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)c1ccc2c(c1)OCCO2 32615594 YLVGXDPKZPVPGR-UHFFFAOYSA-N 490.541 3.011 0 40 JGAB O=C(NCCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 32803475 NDRNIFMFYKEALD-UHFFFAOYSA-N 471.501 3.190 0 40 JGAB CCC1(C)CC(=O)N(CC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)C(=O)C1 32810211 IBBMTJKOYUSIET-UHFFFAOYSA-N 463.600 3.144 0 40 JGAB CCN1CCN(Cc2ccc(NC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)cc2)CC1 32915637 PVOSMVBYFZVBMJ-UHFFFAOYSA-N 489.546 3.469 0 40 JGAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)c1 32987923 LWXFVKQDWUHNDT-IBGZPJMESA-N 496.004 3.241 0 40 JGAB NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc21 33654146 UHBCFZBWHNCKJC-LSCVHKIXSA-N 468.922 3.455 0 40 JGAB COc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1S(=O)(=O)N1CCCCC1 44882146 UUGKZZZAZSYOIT-UHFFFAOYSA-N 454.552 3.367 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)c1 57492911 ALUIBHFSIDDCIG-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)O2 64988401 SVQOHACUHMIFBB-JOCHJYFZSA-N 471.579 3.177 0 40 JGAB O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 69968597 CBLHLDDFEIRLGD-UHFFFAOYSA-N 450.516 3.191 0 40 JGAB Cc1nnsc1C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1 70634953 WHBFPKNUSHHURA-UHFFFAOYSA-N 496.043 3.045 0 40 JGAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 95101404 ONFQPBCBGJQEMY-GBYOREADSA-N 469.516 3.361 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2)OCO3)cc1 96336030 UQKGIHWOQHKEST-DENIHFKCSA-N 451.431 3.226 0 40 JGAB COc1ccccc1NC(=O)/C=c1/s/c(=C\c2ccc(-c3ccccc3F)o2)c(=O)n1C 96843766 OSDGXZLGMKPSSM-SXCHYNCESA-N 450.491 3.103 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 100391271 SROITKSJVCPXIX-DULFJFJWSA-N 471.509 3.045 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]65)[C@H]4C3=O)cc2)cc1 101079770 YGHMMPCQGXMSSQ-JGELFBEGSA-N 457.482 3.292 0 40 JGAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H]2C[C@@](C)(N=3)Oc3ccccc32)ccc1OC(F)F 102449999 YVMMHLWXIULWGE-GKPYYETHSA-N 458.486 3.460 0 40 JGAB COc1ccc([C@H](NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c2ccccc2)cc1 103348033 AHIFHSKVZPEWBL-SBZVUBOMSA-N 492.664 3.023 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)N1CCCCC1 106765871 RDUCXIGNBQRSKT-UVTDQMKNSA-N 456.305 3.340 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCC(C)C)cc1 222718540 UMUQUFNOFCKSIO-NRFANRHFSA-N 487.666 3.497 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 223111768 ULNHEPLDUXLWAT-UHFFFAOYSA-N 451.976 3.072 0 40 JGAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1OC(C)C 223565823 UNRQIQYGNWTTPH-UHFFFAOYSA-N 476.580 3.373 0 40 JGAB CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224497699 PLMWXDKBHVERKP-UHFFFAOYSA-N 490.954 3.315 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 224678003 ZMYQODNCDOYDMV-IBGZPJMESA-N 460.596 3.104 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)s1 225021189 IESQTWSJSBFSPI-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225074678 HBFOSCCCHRYJCX-QZTJIDSGSA-N 495.592 3.371 0 40 JGAB COc1cc(CN2CCN(C(=S)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC 225223508 MOUKYOBEZFKBCO-UHFFFAOYSA-N 491.610 3.253 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225465303 OOWRORCLKLJNII-INIZCTEOSA-N 483.993 3.187 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225543741 JITWIBAMJPTJHI-DLBZAZTESA-N 466.987 3.333 0 40 JGAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCc4ccccc4C3)n2)o1 225915106 ZYTJODRRIUDCHW-UHFFFAOYSA-N 464.595 3.264 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)c3)CC2=O)c1 226405740 NKXBKOFKMPXLPK-URVJGBCTSA-N 498.535 3.211 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCN2CCCC2=O)CC[C@@H]1Oc1ccc(F)cc1 257267732 MIOHLWASHMDDBC-DHLKQENFSA-N 495.595 3.483 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3)c2)CC1 408558257 IWCAIDGETAYCEB-UHFFFAOYSA-N 460.552 3.301 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)ccc3OC)C2)cc1C 408560844 QJFLEQJEENJXKM-KRWDZBQOSA-N 462.568 3.450 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1C 408623777 STMPRRFACPSSHU-UHFFFAOYSA-N 466.563 3.033 0 40 JGAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)O)o2)c1 408634940 YDZWZKYLSRYSBS-ATVHPVEESA-N 459.480 3.401 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@@H]21 408641721 MHRYBPXHYZLMJH-XICBGYMWSA-N 458.514 3.342 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408643221 QNSIQSPYYGNYKI-FCEUIQTBSA-N 458.514 3.405 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)c1 408649231 ZQGRAPLKRVAJJT-MQNAVGNWSA-N 474.513 3.499 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 408667975 UIJDBNBRYILANW-AVDACDSBSA-N 480.948 3.464 0 40 JGAB COc1ccc2ccccc2c1[C@H]1c2c(n(C)c(=O)n(C)c2=O)N=C2c3ccccc3C(=O)[C@@H]21 408734341 XEAYETODTXGJFY-NHCUHLMSSA-N 451.482 3.325 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O 409230576 ZNXNHAVHBAFDFP-KGENOOAVSA-N 458.474 3.269 0 40 JGAB COc1cc([C@H](CC(=O)NC[C@@H](c2cccs2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604404257 AGFXSLXNSBDFHU-IRXDYDNUSA-N 472.563 3.371 0 40 JGAB biogenic COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(CC(C)C)nn2C)Cc2ccccc21 643554629 MUZZVIWRQJOJAO-UHFFFAOYSA-N 483.657 3.355 0 40 JGAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)NC4CCCC4)C[C@@H]2CO3)c1 1772594765 SEPOSCPEKYCDII-OAQYLSRUSA-N 464.566 3.332 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@@H](C)C(=O)NC3CCCCC3)n2)cc1 906473 LFSOHSGSDVMLNV-SFHVURJKSA-N 494.571 3.354 0 40 JGAB CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 2651105 VBKVXXNCQRLDQY-UHFFFAOYSA-N 477.348 3.296 0 40 JGAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2656431 CIDPHWIDJNWQOL-VIFPVBQESA-N 478.162 3.265 0 40 JGAB Cc1c(NS(=O)(=O)c2cc(C(=O)O)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 3268480 UCUCZUYKLXAAAR-UHFFFAOYSA-N 456.307 3.290 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(Br)c1 3390978 WFMFRCQQKYGDBC-UHFFFAOYSA-N 467.341 3.029 0 40 JGAB CCOC(=O)c1c(NC(=O)CNc2cc(OC)c(OC)cc2C(=O)OC)sc(C)c1C 3399632 IBGZFHAGJPCOOD-UHFFFAOYSA-N 450.513 3.396 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCN(c2ccccc2)CC1 4057938 OQELOSYFKAFEJT-UHFFFAOYSA-N 460.559 3.479 0 40 JGAB Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2)c1 4763538 YFZTUBALDLEGKT-UHFFFAOYSA-N 474.586 3.249 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NC[C@H]1CCCO1)OCO3 6445932 KGVPMBMAZPYFRD-MRXNPFEDSA-N 457.577 3.374 0 40 JGAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 6552357 OTOUFHGFBMJCEJ-RCZVLFRGSA-N 497.592 3.216 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1 8430479 VRIBVJUYKFHIIA-UHFFFAOYSA-N 480.030 3.310 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1 8452229 DRQUAKKIJWHUOT-FNUHDPNESA-N 466.534 3.254 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 8853014 LOHMBTYZFRFVNG-UHFFFAOYSA-N 457.534 3.114 0 40 JGAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S 8868924 GDBNIHMVTZACEH-SFHVURJKSA-N 457.552 3.059 0 40 JGAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)NC2CC2)cc1 8879223 OVHYSAAUXJTIRS-XMMPIXPASA-N 453.539 3.038 0 40 JGAB biogenic COc1ccccc1CNC(=O)CN1C(=O)N[C@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O 9124879 KLLWMPJFUWTAFT-HHHXNRCGSA-N 457.530 3.424 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1NC(C)=O 9126169 FMIGLOUBGZKFMD-UHFFFAOYSA-N 453.520 3.384 0 40 JGAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)n1 9302542 UMULVDUNEBLQOJ-GFCCVEGCSA-N 465.004 3.325 0 40 JGAB COc1cccc(NC(=O)CN(C2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c2cc(C)cc(C)c2)c1 9408173 MJAGTELZXADAAH-VQTJNVASSA-N 459.593 3.026 0 40 JGAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)nc12 9412123 WOEZKFVOJVNDIN-UHFFFAOYSA-N 493.607 3.231 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 9415177 HHAISBBFPRSCQR-QWNKOJSDSA-N 494.013 3.346 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N 9424557 XQYLOULSQOFOES-UHFFFAOYSA-N 493.973 3.386 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)cc3)c(=O)[nH]2)c(C)c1 9518051 OFGXPCGOSIUFPX-UHFFFAOYSA-N 455.515 3.400 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c(OC)c1 9519310 GYEGSUBGWCYYQS-OAHLLOKOSA-N 495.967 3.403 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N1[C@H](C)CCC[C@H]1C)c(=O)n2Cc1ccccc1 9539950 BCWCFBYQNMQTOM-WOJBJXKFSA-N 465.598 3.244 0 40 JGAB CCn1c(CN(Cc2ccc(OC)cc2)C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9547270 QWZSILLYXSKMEL-UHFFFAOYSA-N 484.622 3.250 0 40 JGAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9584527 ORNZQDMNYXWMJB-UHFFFAOYSA-N 492.553 3.186 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2oc3ccccc3c2C)cc1S(=O)(=O)N1CCOCC1 9612730 QHOUZZMTDPDZQF-KRWDZBQOSA-N 486.546 3.255 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1cnn(-c2ccccc2)c1 9664970 PXMHPRUWXKZEOV-LJQANCHMSA-N 467.595 3.116 0 40 JGAB COc1ccc(NC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1 9831619 CLUPRCLBCVYVDY-UHFFFAOYSA-N 463.538 3.439 0 40 JGAB CCn1c(N)c(-c2csc(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccco3)n2)c(=O)[nH]c1=O 10025195 RVJGMWGORXZLAO-KRWDZBQOSA-N 478.534 3.220 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c2ccc(F)cc2N1 10192634 VXHONLQHLVVXDS-LJQANCHMSA-N 497.504 3.462 0 40 JGAB CC(=O)NCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 10459976 IUXXCPFFWRPYBP-UHFFFAOYSA-N 488.660 3.138 0 40 JGAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(Br)ccc3OC)CC2)cc1 10751853 SAZMGONHXICQKB-UHFFFAOYSA-N 497.411 3.440 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3cn4cc(Cl)ccc4n3)cc2)C[C@@H](C)O1 11422061 FCTCRSXGDIRXPX-GASCZTMLSA-N 463.943 3.143 0 40 JGAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)c1 12444327 TUMMLIRKBHLNSQ-UHFFFAOYSA-N 473.468 3.068 0 40 JGAB O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 12638512 CLNCDEKZCKCGTK-UHFFFAOYSA-N 475.586 3.408 0 40 JGAB Cc1cc(C)cc(-c2nnc(SCC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)o2)c1 12853220 PTXCERHZTYPRKP-QGZVFWFLSA-N 461.565 3.254 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12987377 IIVBXNZTMJZBSZ-UHFFFAOYSA-N 470.378 3.455 0 40 JGAB O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13083683 BJSTXOQSPUUNMB-HNNXBMFYSA-N 450.449 3.273 0 40 JGAB CC(C)c1nnc(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)n1Cc1ccco1 13408093 VXJFAUZIHIVCFK-LJQANCHMSA-N 467.551 3.428 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495629 KGRYAWZEJLZWNG-NRFANRHFSA-N 464.526 3.133 0 40 JGAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507388 NBWYBUMSTUUMIR-VWLOTQADSA-N 488.544 3.440 0 40 JGAB CCCCN(C(=O)c1cc(Cl)c(OC)c(OC)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14623702 WUWBUXGAWOZSFH-UHFFFAOYSA-N 452.939 3.036 0 40 JGAB COc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OCC(N)=O 15107612 JHFIHQLGIRMYMI-CQSZACIVSA-N 452.488 3.460 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl 16678357 MCCNRQLSYJVREG-UHFFFAOYSA-N 496.029 3.107 0 40 JGAB CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)NCCc4ccc(OC)c(OC)c4)n3n2)cc1 16842635 ZJLXHDWKPDOSMX-UHFFFAOYSA-N 493.589 3.115 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)c1 18044986 QLXQWTMPMBSXIC-QFIPXVFZSA-N 495.601 3.127 0 40 JGAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1cccc(S(N)(=O)=O)c1 18587204 CCPYNHYJPBAGOP-JTQLQIEISA-N 456.471 3.415 0 40 JGAB Cc1cccc2cc(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12 19822678 STQJXVAPMNIHDU-UHFFFAOYSA-N 464.635 3.436 0 40 JGAB CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12 20412134 JQNIOHXWIFDTPH-UHFFFAOYSA-N 464.518 3.197 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 21329752 AUULTVWPXGNSSK-IRXDYDNUSA-N 480.608 3.285 0 40 JGAB CCOC(=O)C1=C(CSc2cc(C(=O)NC3CC3)c3ccccc3n2)NC(=O)N[C@@H]1CC 31782513 FBUOBCPJVWQEHE-MRXNPFEDSA-N 454.552 3.128 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 32503292 VPOYUNWRLNLODG-LJQANCHMSA-N 463.625 3.254 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)N[C@H]1c1ccco1 32759758 UCNZYUHHLKFCKX-INIZCTEOSA-N 454.346 3.407 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 35310596 LLEAONWIYDUQCB-UHFFFAOYSA-N 480.540 3.335 0 40 JGAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c2ccccc21 35714441 PXQLXDZWAVVDTM-UHFFFAOYSA-N 487.537 3.310 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)/C=C/c1c(Cl)nc2sccn12 39607640 COONOWIUFUOLCW-ONEGZZNKSA-N 455.901 3.023 0 40 JGAB CCCc1noc(-c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2OC)n1 46020216 OANMTAHBKZHCMM-UHFFFAOYSA-N 456.568 3.204 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C 56896348 NPUBFXAOOHMWCB-XMMPIXPASA-N 466.607 3.240 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415652 CBYNPHVPOFGEKY-XMMPIXPASA-N 466.557 3.436 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 57491918 KAYIHAIPUUCQIT-UHFFFAOYSA-N 455.923 3.192 0 40 JGAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)CCOc4ccccc4)C3)cc2n1 57774785 NZUAHPDRORAQEU-HNNXBMFYSA-N 454.474 3.255 0 40 JGAB COc1ccc(CNC(=O)CCn2nc(-c3ccc(Br)cc3)ccc2=O)cc1OC 67261648 WGNQLILFESXBAS-UHFFFAOYSA-N 472.339 3.397 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc2c(c1)OCCCO2 69581640 CHEXKKIDFMLIKH-QHCPKHFHSA-N 451.523 3.067 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3OCC)c2C)c1 71327340 XOQZVMRINQGVKA-UHFFFAOYSA-N 451.483 3.053 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(F)cc1Cl 71328431 YNBXQSKCLRLSGR-UHFFFAOYSA-N 471.832 3.223 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 71328442 YCCIDFMJRHAPFD-UHFFFAOYSA-N 467.869 3.392 0 40 JGAB CCC[C@@H](NC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)Nc1cccc(N2CCCC2)c1 72280662 DLVCOWAEHRCQRD-LJQANCHMSA-N 464.488 3.391 0 40 JGAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)Cc4ccccc4)cc3)[C@H]2CO)cc1 72321340 JJXYSKLJSJDPDB-SHQCIBLASA-N 460.530 3.337 0 40 JGAB biogenic,in-vitro CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C 95350730 PAHSDNVAANVSJW-CQSZACIVSA-N 488.031 3.101 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1 101066033 FDEXGLDEAIYGJL-RRSYKWCZSA-N 462.546 3.414 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1cccc(Cl)c1 101174259 AFVZHROLHVIVNJ-HZPDHXFCSA-N 462.691 3.034 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(COc2cccc(Br)c2)n1N)[C@@H]1C[C@H]2CC[C@H]1C2 104749243 GEBJUPAXMKZYQS-FHIRATQRSA-N 480.432 3.366 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)[C@H](C)Oc3ccccc3)s1)[C@@H](C)C2 105783429 SWWLSHYYHJOPHD-GJZGRUSLSA-N 458.565 3.392 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 109032932 DHLNMQABZQNMPN-UHFFFAOYSA-N 453.568 3.144 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222580276 UQXHSHJIZCEFCL-NFBKMPQASA-N 473.639 3.217 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222967401 VLQUSXOBTBMALN-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 223110159 OQNWXAYOYZZGOJ-OALUTQOASA-N 491.629 3.486 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccco1 223131826 NFQMFCBVRDLIFJ-ZEQRLZLVSA-N 465.623 3.446 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223225368 LDCYUCGDOVNKOU-NRFANRHFSA-N 481.565 3.064 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 223487167 ZWQXXPRTDHITDL-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223506610 DPLVMIPELFPQHU-OAQYLSRUSA-N 479.602 3.435 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223618139 SAUAHLUJQYDGIL-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224196747 PURYDRUXVVOQRW-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 224613361 WPHXBKQVEBPNFV-UHFFFAOYSA-N 457.596 3.006 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225034879 IOSOZGUZCDTHOQ-QZTJIDSGSA-N 495.592 3.371 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225170217 KDIUZVGYJGDHED-AWEZNQCLSA-N 493.607 3.454 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 225540102 DRKNYOPCJKQEJD-GOSISDBHSA-N 475.586 3.338 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225566930 UUPZSCXSFFHHPT-DSNGMDLFSA-N 487.600 3.022 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(F)cc2)cc1OC 225694049 NXNKZMZRYGTKHX-UHFFFAOYSA-N 498.583 3.250 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)ccc21 225730576 XGNQSQXVEWZXCY-HNNXBMFYSA-N 475.592 3.183 0 40 JGAB NC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226002724 HTJUYBZUWJNJRD-UHFFFAOYSA-N 471.966 3.197 0 40 JGAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@@](C)(c3cc(N)nc(C)n3)C2)CC1 257238400 HKVBTJMQAJWTLD-RUZDIDTESA-N 467.589 3.258 0 40 JGAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)c3cccnc3Nc3cccc(OC)c3)CC2)n1 257339508 ZCAGRFSLKVTYSV-UHFFFAOYSA-N 474.565 3.486 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 299817565 IXVMHGVQKLDRKH-PUFBLAEQSA-N 480.686 3.390 0 40 JGAB biogenic,in-vitro COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 408547991 BKTKHEBLUHWBPJ-LZYBPNLTSA-N 493.285 3.242 0 40 JGAB CNC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C 408609434 SXVJBKMOCZTUAB-UHFFFAOYSA-N 463.603 3.451 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1cccc(Cl)c1 408615551 QOGJNXXFEVKBMT-HRAATJIYSA-N 471.941 3.006 0 40 JGAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1 408616141 WMLMNAWMGPDBGK-HXUWFJFHSA-N 467.566 3.135 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1 408653861 GAQOJTVKQQXZIO-SFTDATJTSA-N 478.501 3.338 0 40 JGAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)CCC2=O)c1 408655965 DUQYFOVLJBCYOV-UHFFFAOYSA-N 459.296 3.460 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408657823 HSHZPDSAJGRJMZ-GYVGSTJSSA-N 460.486 3.192 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OC)cc3)CC2=O)cc1 408662001 PCZVXPFVVKBMJM-SFHVURJKSA-N 468.506 3.187 0 40 JGAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OS(=O)(=O)c1ccccc1 409069341 IOHAXXIISNWRAG-UHFFFAOYSA-N 454.884 3.236 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409319177 BOTLONYVFKFCHG-UHFFFAOYSA-N 499.564 3.344 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(C)cc1 409389919 QWUSFEZTRCCOHR-UHFFFAOYSA-N 467.547 3.245 0 40 JGAB CCCCn1c(CN2CCC(c3ccnn3C)CC2)nc2c1c(O)nc(=O)n2Cc1ccccc1 507883985 BGZFVMOOSOAPQB-UHFFFAOYSA-N 475.597 3.260 0 40 JGAB COc1cc(CN2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)ccc1C 1549174643 OFINQOYBLIPWFE-RUZDIDTESA-N 477.605 3.065 0 40 JGAB COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 1653387136 YWZSQGXNIQPEAU-NRFANRHFSA-N 452.598 3.155 0 40 JGAB CN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)CC1 2363040 GWGZNNMPAIDZTQ-UHFFFAOYSA-N 468.402 3.006 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N[C@H]1CCCc2ccccc21 2646966 MGKFHXAIODUJLN-QFIPXVFZSA-N 490.025 3.147 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)NCc1ccccc1 3248159 HLYKZEDDFOOSAQ-UHFFFAOYSA-N 464.543 3.301 0 40 JGAB O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 3272566 ATGQLHMPIIKIQD-UHFFFAOYSA-N 486.413 3.058 0 40 JGAB CC(C)N(C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1 3286814 FHSGYQHTHKOYBQ-UHFFFAOYSA-N 456.520 3.357 0 40 JGAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C)cc1 3417674 SISYNLBEVAHOMG-ZHACJKMWSA-N 484.647 3.464 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 4388754 VAHYZGFMFPIBCV-BEFAXECRSA-N 488.639 3.127 0 40 JGAB O=C(NCCCN1CCN(c2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1 8594201 MXCGCSDRDGNMHX-UHFFFAOYSA-N 457.937 3.395 0 40 JGAB COc1ccccc1CN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2 8676802 BCRASTIZDYFFRJ-UHFFFAOYSA-N 490.512 3.154 0 40 JGAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)c1 8677165 CPPZLKBBSRSNGK-DHLKQENFSA-N 497.592 3.216 0 40 JGAB Cc1ccc(CN(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)Cn2nnc3ccccc32)cc1 8694381 MYCDCOXGEPSDGR-UHFFFAOYSA-N 498.587 3.244 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1 8987145 WPVKDCGJQAWWHR-UHFFFAOYSA-N 454.573 3.434 0 40 JGAB O=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1 9120644 RYWPBJIJRZXDCB-WUKNDPDISA-N 483.568 3.340 0 40 JGAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)/C(=C/c1ccccc1)n1nnnc1C 9125557 SNITXQAFRXZEJO-JCMHNJIXSA-N 472.505 3.249 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9336117 GAWXYOOXPSHUHF-UHFFFAOYSA-N 467.620 3.342 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2cnc3sccc3c2=O)c1 9349326 LSOIYYCVSGBDAZ-UHFFFAOYSA-N 498.586 3.321 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@@H]3COc4ccccc4O3)o2)cc1 9427985 QDDFDXZLOZWCEK-YWZLYKJASA-N 484.534 3.398 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O 9448516 HFJBYNYOVAIIOV-SFHVURJKSA-N 492.561 3.181 0 40 JGAB CC(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc21 9467436 IURKVUIUUBBIAJ-HSZRJFAPSA-N 459.458 3.420 0 40 JGAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9492371 XADQZLXKPUSUHA-UHFFFAOYSA-N 492.598 3.255 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1C 9495706 HEJCJOPSHKLHAB-DHIUTWEWSA-N 463.578 3.298 0 40 JGAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9728020 RYXNENGDXVMVTG-IBGZPJMESA-N 463.625 3.152 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCN(c2ccccc2F)CC1 9754349 BRKJMFPOWQNSAJ-UHFFFAOYSA-N 488.972 3.315 0 40 JGAB O=c1[nH]c(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)nc2ccccc12 9795542 YJTSSJOZNCYLCL-UHFFFAOYSA-N 483.575 3.440 0 40 JGAB COc1ccc(OC)c(CCNC(=O)CCc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c1 9831592 IFHMXUONWVYARS-UHFFFAOYSA-N 491.592 3.399 0 40 JGAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)nnc1C1CC1 9951320 GUWWYLANJLCMBO-UHFFFAOYSA-N 479.628 3.089 0 40 JGAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1CCC(Cc3ccccc3)CC1)C2=O 9985652 DYQVADQQRGAYQS-XHCCPWGMSA-N 483.609 3.148 0 40 JGAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCc1cccnc1 10012611 XRYYJFMZSWSOGK-UHFFFAOYSA-N 458.337 3.336 0 40 JGAB COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12 10065775 SBXVEJWXKDCHIM-UHFFFAOYSA-N 488.635 3.298 0 40 JGAB Cc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1 10187086 JTFPSLZGUCPGBF-KRWDZBQOSA-N 476.649 3.168 0 40 JGAB CCOC(=O)c1csc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)n1 10768050 MJQYYBTVYAYPHT-SNVBAGLBSA-N 463.990 3.074 0 40 JGAB CCCCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1 11204742 KUSHOFQKDPFFJQ-UHFFFAOYSA-N 454.482 3.192 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11358078 IBNKFRYCGNDSQX-UHFFFAOYSA-N 482.345 3.433 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5c(F)cccc5Cl)CC4)ncnc32)cc1 11665806 FLZBINUBEHZCAK-UHFFFAOYSA-N 451.893 3.274 0 40 JGAB Cn1c(=O)c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccccc3Cl)cc2c(=O)n1C 12427757 VITQHGIMJDZMRY-UHFFFAOYSA-N 462.893 3.395 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(CN4C[C@H](C)O[C@H](C)C4)cs3)c(C)n2n1 12732171 JVNSSOLGNAMSKX-BETUJISGSA-N 475.644 3.100 0 40 JGAB O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12749970 SSDDHWVKKKRRCX-UHFFFAOYSA-N 473.776 3.305 0 40 JGAB CCN1CCc2nc3ccccc3c(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)c2C1 12814584 XMYABRONAFLJDJ-UHFFFAOYSA-N 468.579 3.124 0 40 JGAB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(C)=O 12817718 GPYHQHGUROAGGK-UHFFFAOYSA-N 475.567 3.127 0 40 JGAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1 12880331 XKFZCVNDBSGGSG-BFSPYNFASA-N 466.578 3.216 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12908926 FIYWYEQKAVHXEL-OAHLLOKOSA-N 455.363 3.078 0 40 JGAB C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)C(=O)NCCC1=CCCCC1 12925923 SOSVMPICJUKXGJ-CYBMUJFWSA-N 455.584 3.179 0 40 JGAB Cc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1 13000505 VCBDRXJQXNQPMI-UHFFFAOYSA-N 458.580 3.134 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(C)c(Cl)c1 13004902 DQOPMJGYSKDKKU-VMPITWQZSA-N 450.944 3.330 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 13038622 ISEJAXAUZYSLGU-UHFFFAOYSA-N 466.003 3.246 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4cccc(Cl)c4)c3=S)CC2)cc1 13070348 OHSMJXRTJBUBRO-UHFFFAOYSA-N 464.016 3.329 0 40 JGAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1 13503760 GRYHXTVSKNIXOD-JOCHJYFZSA-N 450.543 3.327 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508418 CVNDDTICFNIYSE-VWLOTQADSA-N 475.549 3.487 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13508858 QJUHBSWQYFHYNY-SANMLTNESA-N 471.561 3.272 0 40 JGAB 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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc(C2CC2)nc2ccccc12 26058831 MAHUTRIJASXASI-UHFFFAOYSA-N 451.548 3.063 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 31949903 ZGXMSYSPKORLFU-FQEVSTJZSA-N 490.025 3.180 0 40 JGAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)NCCc3ccccc3)ncc2S1(=O)=O 33265360 ZGPFNPUBWBZEBT-UHFFFAOYSA-N 474.995 3.387 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1cccs1 33409491 XLUCEJDGGOAQFF-QTQQGTETSA-N 488.974 3.242 0 40 JGAB CCc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 49400433 ISUFHFPJFVJRRJ-UHFFFAOYSA-N 488.013 3.399 0 40 JGAB COc1cccc2sc(N3CC(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)C3)nc12 77200598 FFDCWTVXQDICFL-UHFFFAOYSA-N 473.576 3.135 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C\c1ccc(S(=O)(=O)NCc2ccco2)cc1 96904511 GHZZUXRCFHTNQM-KAMYIIQDSA-N 492.557 3.057 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccccc2)CC1 97134036 NRZVSOSPRJYRNV-SFLYRZDNSA-N 483.634 3.366 0 40 JGAB 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3.008 0 40 JGAB C[C@](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)(C(=O)O)c1ccccc1 10023300 LTDMSPRDDPXYFJ-OAQYLSRUSA-N 450.944 3.496 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10330560 VGZOPDOULWCQKO-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB O=C(OCc1ccccc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10793314 IPEQYDSMASSDSZ-UHFFFAOYSA-N 474.760 3.480 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(Br)c1 11375365 IVHVWMLEMPXRHG-RHSMWYFYSA-N 496.431 3.176 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1 11757708 BCGJKAQVQUHUBJ-UHFFFAOYSA-N 455.964 3.475 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Cl)cc1 12593315 DSAYJYVFFRKJQP-UHFFFAOYSA-N 466.003 3.388 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](Cc2ccccc2)N(C)C)c1 12941998 LMBBXSTUEFSQII-GOSISDBHSA-N 452.020 3.273 0 40 JGAB CC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 13098909 JGCPSGWARCBHSA-UHFFFAOYSA-N 486.663 3.433 0 40 JGAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 13149435 XLFMTLFVZWNZEA-CQSZACIVSA-N 458.312 3.431 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccccc2)cc1 13669174 UVTBFVYBODFSMI-UHFFFAOYSA-N 459.612 3.273 0 40 JGAB CS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)c1 14060129 OASVABLTWJVUJU-UHFFFAOYSA-N 469.588 3.061 0 40 JGAB Cc1ccccc1-n1nnnc1SCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 14070553 FWENWFYWHIKWQR-UHFFFAOYSA-N 462.535 3.249 0 40 JGAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 16044673 FHLPKOSTMYTXSN-UHFFFAOYSA-N 461.518 3.498 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(I)cc1 16428244 HWXSWHDYXSMMEW-UHFFFAOYSA-N 486.331 3.093 0 40 JGAB CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCC(=O)NC(C)(C)C 16688915 XPBNAJNGNRVZSK-UHFFFAOYSA-N 484.626 3.236 0 40 JGAB COc1ccc(CNC(=O)Cn2nc(Cc3ccc(OC)cc3)n(-n3cccc3)c2=S)cc1 16807254 OFGLNDSAHDLHMM-UHFFFAOYSA-N 463.563 3.451 0 40 JGAB O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 18234992 SEDYGXPAUHXFFA-UHFFFAOYSA-N 484.618 3.487 0 40 JGAB COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005483 DIJTUVOPGZGHQH-FQEVSTJZSA-N 470.547 3.241 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccc(Cl)cc21 20036984 REJHEGQYVLQPFP-HXUWFJFHSA-N 477.970 3.132 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1C 20107145 DIYOZPSSMLJUQY-UHFFFAOYSA-N 462.543 3.491 0 40 JGAB CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2 20503120 YDHMTAXWRPUWLK-QGZVFWFLSA-N 461.522 3.075 0 40 JGAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Br)C(=O)c1c[nH]c2ccccc12 21374452 MHYBCUSNPZSULL-JTQLQIEISA-N 451.298 3.006 0 40 JGAB CCN(CC)[C@@H](CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)c1ccco1 21463741 OCLODOUENHBHPS-HNNXBMFYSA-N 460.625 3.368 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cc(OC)c(Cl)cc2OC)c1 22230260 OINCYRXBWAJRJQ-QGZVFWFLSA-N 468.959 3.466 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2c(c1)CCCC2 23326484 SWRCBQNCVZKBAN-CRYYWNKWSA-N 477.561 3.371 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCn1cnc2ccc(Br)cc2c1=O 23446722 NZKFOPGMTWMKKY-UHFFFAOYSA-N 480.366 3.453 0 40 JGAB CC(C)CN1CCO[C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)C1 24061053 QWYJYJCPJFFLCM-QGZVFWFLSA-N 472.032 3.289 0 40 JGAB Cc1ccc(-c2nc(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)c3sc(C)nc23)cc1 32615544 ZFXMPVIJOJBQGR-UHFFFAOYSA-N 459.575 3.486 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c[nH]c3ccccc23)cc1 35380088 KPLFULHPZQPJQU-HSZRJFAPSA-N 486.572 3.476 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)c(OC)c1 38487391 XNZGCDFJBHGXBM-UHFFFAOYSA-N 478.896 3.120 0 40 JGAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCc1c(C)nc(SC)[nH]c1=O 40033489 UGZBQWHDWZJFAJ-UHFFFAOYSA-N 456.490 3.239 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)[C@@H]3CCCO3)CC2)cc1 40156958 LDPWAHBOTDTOKZ-BJKOFHAPSA-N 488.581 3.466 0 40 JGAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4cccnc4)ccc32)c1-c1ccc(Cl)cc1 40397879 JWURAUDNWMBTKJ-UHFFFAOYSA-N 460.881 3.290 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c(Cl)c1 44850504 UZWGQRLASNFITJ-UHFFFAOYSA-N 452.916 3.453 0 40 JGAB CNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(OCC2CCCCC2)cc1 48287693 SYIVGUJANCLPAB-UHFFFAOYSA-N 464.609 3.305 0 40 JGAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)NCCCc1ccccc1 57429066 OHEKKXWCOVWKNQ-UHFFFAOYSA-N 455.486 3.241 0 40 JGAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO 67316591 LDIQVKUFOVBNIG-UHFFFAOYSA-N 490.785 3.486 0 40 JGAB O=C(Nc1ccccc1F)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)[C@@H](C(=O)NCc3ccccc3)[C@@]23C=C[C@H]1O3 100431486 XXVIXUWDEJDMIY-YPJMQKPISA-N 497.526 3.436 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1c(Cl)cc(Cl)cc1Cl 102129795 DRRXLAGREKDRDF-VXGBXAGGSA-N 459.713 3.470 0 40 JGAB Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ncnc32)cc1 202257442 LGXOCVKBZRTTCJ-UHFFFAOYSA-N 478.109 3.344 0 40 JGAB CCOC[C@@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218186385 VCBBVBPZHIMCGZ-BJLQDIEVSA-N 453.969 3.317 0 40 JGAB CCOC(=O)[C@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218238501 VKKSDQWJPJEYQS-XYJFISCASA-N 458.761 3.303 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccc1-n1ccnc1C 222922267 GPBVVKLKNWQSKC-UHFFFAOYSA-N 482.606 3.223 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1cc(C)c(C)cc1C 223498916 JJNWRGVSPBEMIU-HXUWFJFHSA-N 474.623 3.451 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223648096 IXJNQARCHFDVLR-JOCHJYFZSA-N 499.633 3.253 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223675395 ZWXQZCLGCARMDR-NRFANRHFSA-N 473.639 3.403 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOCc3ccccc3)Oc3ccccc32)cc1 223998645 JAMNDXJOBACMCA-DEOSSOPVSA-N 466.559 3.284 0 40 JGAB Cc1ccccc1OCCNC(=O)CCCN(c1ccccc1Br)S(C)(=O)=O 224727313 AEUWKRZOOCQNSR-UHFFFAOYSA-N 469.401 3.499 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224857486 ZOWPAKHBTVXIQD-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225105994 PEXCMEUPWWQZIH-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225185212 YINBPBXRZSQKJW-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1 225543091 WPBIFULDZVDUHI-CYBMUJFWSA-N 458.606 3.465 0 40 JGAB O=C(Nc1ccc(OC2CSC2)cc1)C1(NS(=O)(=O)Cc2ccc(F)cc2F)CC1 225928359 UIRXEIDAHXBNEG-UHFFFAOYSA-N 454.520 3.050 0 40 JGAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@@H]54)[C@@H]23)cc1 239377968 OGVSZQRYIBZMBO-ZTALVMEUSA-N 498.626 3.327 0 40 JGAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(Cl)c2)C1)N1CCOCC1 257277864 NZVSHHBIFKSGGJ-XMMPIXPASA-N 493.025 3.439 0 40 JGAB CC(=O)N1CCN(C(=O)C2(C)CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@@H]1c1ccccc1 257289217 PXPGVQAMLRCZSU-XMMPIXPASA-N 465.569 3.429 0 40 JGAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260893018 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QBSMRIPRMZBQHJ-UHFFFAOYSA-N 470.547 3.242 0 40 JGAB COCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6238938 FEPZISYRVRPHLC-UHFFFAOYSA-N 471.554 3.352 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c1 8927305 PLXNWQXPSZQNTH-KRWDZBQOSA-N 463.442 3.286 0 40 JGAB CC(C)[C@@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCO2 9076870 AATRGILUTSPGDD-RUZDIDTESA-N 464.566 3.251 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCc2cccs2)c1 9223496 RPFVETSZNSWRPV-UHFFFAOYSA-N 451.614 3.187 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)[C@@H](c3ccco3)C2)cc1 9507425 FGAGNKNSXCRWQC-OAQYLSRUSA-N 495.557 3.358 0 40 JGAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9536601 ZCMKKTNJXQRMGG-WZONZLPQSA-N 465.575 3.494 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)CC1 9630800 DSUVBYUJGFNZJE-UHFFFAOYSA-N 485.528 3.121 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9670528 DBMJFCHWLFRLCD-UHFFFAOYSA-N 499.520 3.108 0 40 JGAB CSCC[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1nc2ccccc2[nH]1 9670587 MCKLPPIBZHMJBP-CPJSRVTESA-N 477.590 3.257 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N(C)C 9729165 DQAIRLUDEVAJTC-NRFANRHFSA-N 459.612 3.211 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccccc2S(=O)(=O)CC)sc2c1CCN(C(=O)OC)C2 9762043 PCYMVKBZRQSCNN-UHFFFAOYSA-N 480.564 3.095 0 40 JGAB COc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c1 9763538 QHUAFZHFPLKZMY-OAQYLSRUSA-N 474.542 3.371 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)C[C@H](C)O1 9832386 UKUYTVBWSGVRHU-STQMWFEESA-N 475.548 3.075 0 40 JGAB O=C(Cc1cccc2ccccc12)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849330 OCGGFZSZDXBKHQ-UHFFFAOYSA-N 467.508 3.394 0 40 JGAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NC1CCCCC1 10021464 SXHHQKJRADDETB-OAHLLOKOSA-N 479.578 3.454 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)cc1 10359387 CCGAHLJLAJTAER-UHFFFAOYSA-N 489.575 3.428 0 40 JGAB Cc1[nH]c(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc1Cc1ccccc1 12547993 JTVGSWRUOXSIMC-UHFFFAOYSA-N 481.597 3.323 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1 12559362 JMPQSPSFLAESDA-UHFFFAOYSA-N 456.930 3.261 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)OCCCO2 12769580 MRNGUAPPNCCQRX-UHFFFAOYSA-N 460.430 3.006 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cc1 12771321 PHTSTUUEIUCIIK-UHFFFAOYSA-N 490.585 3.119 0 40 JGAB COc1cccc([C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)N2CCCC2)c1 12780207 OWXVUXSAIPVDHU-RPWUZVMVSA-N 473.639 3.260 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O 12803091 FQFOYDLQVYAYIG-DEOSSOPVSA-N 463.563 3.109 0 40 JGAB O=C(N[C@H]1CCOc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 12896614 MVHVGMDYQLEIIP-QAPCUYQASA-N 450.944 3.051 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NC(=O)NCc2ccco2)nc2ccccc2c1=O 13137427 VJDUXDWLGUZPLY-UHFFFAOYSA-N 464.503 3.105 0 40 JGAB Cc1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)C(C)C)c1 13502797 BTDLFUQJEJQCHJ-DEOSSOPVSA-N 483.590 3.241 0 40 JGAB Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12 13608707 SCTJFSPISMMCMB-UHFFFAOYSA-N 463.567 3.462 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccccc1 13676686 OKMFBKNYQCGRLZ-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB O=C1CN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)CCN1 14114857 MKGKTWNJGKLQRV-UHFFFAOYSA-N 483.977 3.308 0 40 JGAB Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 14829907 OOYXPUJAWGFIDX-UHFFFAOYSA-N 461.609 3.480 0 40 JGAB COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)n[nH]2)c1 15679317 HQKVPUPOPNNCBD-UHFFFAOYSA-N 466.538 3.069 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 18158101 WMCBTDWCFPUABN-ZWKOTPCHSA-N 483.594 3.330 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CCN(C3CCCC3)CC2)cc1 19211200 COOVLWFFMSFISQ-QFIPXVFZSA-N 460.648 3.060 0 40 JGAB COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4nc(C5CC5)sc4n3)s2)cc1 20983949 UQBCZPIHUZAORU-UHFFFAOYSA-N 472.577 3.433 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2cccnc2-n2cccn2)cc1 24794410 ANMQRLRYLWMIJG-UHFFFAOYSA-N 463.519 3.007 0 40 JGAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2cn3ccccc3n2)cc1 28697392 XQWDBWOLJZVOHL-XMMPIXPASA-N 490.585 3.165 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)ccc21 32837578 UIKCXDNRBQMILN-MRXNPFEDSA-N 473.529 3.460 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(CN2CCC[C@H](C)C2)cc1 32933023 FYUVVNIYDWNFCT-IBGZPJMESA-N 487.622 3.200 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)c(Cl)c1)c1ccccc1 34690796 BAWMFRFJWULZAN-INIZCTEOSA-N 459.955 3.470 0 40 JGAB O=c1c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2ccn1Cc1ccc2c(c1)OCO2 39383819 JGCUOYWSGGEANW-UHFFFAOYSA-N 459.481 3.034 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCCCC4)cc3)C2)cc1 44874862 SQHMRYIGFCUJEN-HSZRJFAPSA-N 485.650 3.398 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cccc(Cn2cccn2)c1 48353767 XRZCGWSDQRCPOF-UHFFFAOYSA-N 450.314 3.281 0 40 JGAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccccc4Br)nc23)c1 49008428 KIMZTXSYENDATD-UHFFFAOYSA-N 470.283 3.093 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 55161741 BHTRKEVKTKCXOH-UQISFPAOSA-N 499.714 3.397 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4C)CC3)=C2C(=O)OC)cc1 57415381 IZRVRQOPIBHKLV-VWLOTQADSA-N 478.593 3.305 0 40 JGAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N[C@@H]5CCc6ccccc65)nc34)n2)c1 57503202 LVDCHWCGJZAGOQ-OAQYLSRUSA-N 466.501 3.325 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 67219073 NEDHPENVRUYCKX-UHFFFAOYSA-N 498.499 3.337 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)CC1 67262404 MTWXQOGYXMJFEK-UHFFFAOYSA-N 475.524 3.050 0 40 JGAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3cc(Cl)ccc3OC)c2C)c1 67322173 GRWMHLIKRNBDEP-UHFFFAOYSA-N 459.890 3.157 0 40 JGAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4ccccc4OC)cc3)[C@H]2CO)cc1 72321337 FHIGRHWTUJHFBT-ZEQKJWHPSA-N 476.529 3.417 0 40 JGAB biogenic,in-vitro CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222849772 UYCILKREKPRMPL-UHFFFAOYSA-N 457.596 3.110 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 223124634 MJVRKQCKCWSIFB-QGZVFWFLSA-N 478.596 3.400 0 40 JGAB Cc1cccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C 224399190 VAQWCLUDWZAPFI-HXUWFJFHSA-N 460.596 3.441 0 40 JGAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224621795 OJOCXNPXNIKSJQ-UHFFFAOYSA-N 473.614 3.280 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224646514 RMGDIYUFOVJTLZ-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)N1CCCC1 224666532 SZUJLMFGNWKOGV-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 225239102 AKRYORPMLHQAFV-HXUWFJFHSA-N 452.532 3.147 0 40 JGAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@H](CCSC)C(=O)O 256027889 IHRJUMNDIDNGOH-MRXNPFEDSA-N 476.576 3.489 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 260920138 FWAIBBKEBWVZLR-QGZVFWFLSA-N 478.611 3.351 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 260939911 ZZWJGEJKJTWVDB-LJQANCHMSA-N 494.057 3.458 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1)C(=O)N1CCOCC1 408607816 QMEQXOCEQNTHLI-ZDUSSCGKSA-N 487.347 3.015 0 40 JGAB O=C1[C@@H]2[C@H](C(=O)N1CCCN1CCOCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655817 LRENUQGTGIUTPJ-JUJAOGAQSA-N 471.384 3.302 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)c1 408663832 OXVNATINSPUABZ-HZUHNNHMSA-N 460.486 3.192 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(N)=O)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409029214 ZYEDHOBKMCXPNM-INIZCTEOSA-N 453.520 3.371 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409262501 HLWZXOCDVLNTRA-UHFFFAOYSA-N 485.537 3.036 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@@H]1c1ccc(OC)cc1 409334002 QHUZLFMBRXRCGW-LJJBLSSYSA-N 494.569 3.020 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 618257328 VUVFPNKEWUFQRF-UHFFFAOYSA-N 488.532 3.402 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccc(F)cc3)Cc3ccccc31)N2S(C)(=O)=O 2037949655 LJIJTPBZAGYJSL-PKTZIBPZSA-N 459.587 3.377 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(O)cc1 997433 KGFVTANVASRBIO-JKALPCAWSA-N 486.496 3.105 0 40 JGAB COc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376286 KEYWXYKZLUZUQV-XMMPIXPASA-N 461.522 3.328 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccc5c(c4)OCO5)[nH]n3)CC2)cc1 1399744 KDIHINOJMCINOQ-UHFFFAOYSA-N 468.535 3.332 0 40 JGAB Cc1c(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2116886 RVIRQPJKWQYQAZ-LJQANCHMSA-N 455.894 3.434 0 40 JGAB biogenic O=C(N[C@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1cccs1 3623109 DEGPGKUQIPNDJX-AWEZNQCLSA-N 453.320 3.392 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 4388720 FMODJSBRPWKRRB-HSZRJFAPSA-N 463.563 3.026 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1N 6444839 ULDCZECGFHUBPC-IBGZPJMESA-N 498.996 3.320 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1 8720701 HEZVQGSEPXKMEZ-UHFFFAOYSA-N 468.558 3.222 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccc(Br)cc1 8927473 DAPPDGQEPBHELD-CQSZACIVSA-N 479.714 3.022 0 40 JGAB COCCn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2ccccc21 9254235 XKKUTKHAICILJV-UHFFFAOYSA-N 459.593 3.370 0 40 JGAB COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1 9283354 HQKQITUIEIWVJM-UHFFFAOYSA-N 483.565 3.275 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NCCC1=CCCCC1 9318140 PSOQCBLMSIHKDO-UHFFFAOYSA-N 453.516 3.227 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9367449 ONIQBJHNZWELMP-UHFFFAOYSA-N 481.530 3.305 0 40 JGAB COCCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 9423079 PHMJDFOIGNOQGN-BQJUDKOJSA-N 454.885 3.194 0 40 JGAB CCCn1c(SCC(=O)Nc2ccccc2N2CCCC2)nc2cc(S(N)(=O)=O)ccc21 9608399 RAHFKBWCQMJLQA-UHFFFAOYSA-N 473.624 3.425 0 40 JGAB CN1C(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C(=O)C12CCCCC2 9614219 VBXFVNPKYOJTMM-UHFFFAOYSA-N 468.476 3.077 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccccn2)CC1 9711994 VJVLXQPAIVFUKP-UHFFFAOYSA-N 457.563 3.165 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3-n3cncn3)n2C)cc1 9867217 VTJSCKKHCGFZNY-UHFFFAOYSA-N 485.957 3.368 0 40 JGAB O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9873557 OVOYDBISMMNXPT-SFHVURJKSA-N 470.323 3.294 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)C1=O 10021616 BGWSNHAMJSUEJG-NRFANRHFSA-N 475.885 3.349 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(OC)cc2)cc1 11758679 KBURTCRMUBDGCY-UHFFFAOYSA-N 464.507 3.127 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12497992 WBQSTAIPJKTBOG-MSZDEVHKSA-N 490.537 3.038 0 40 JGAB Cn1ccnc1[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(F)(F)F 12507790 RMVGWCHZSBVMIZ-AWEZNQCLSA-N 451.854 3.318 0 40 JGAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCC1)c1ccc(=O)[nH]n1 12549526 YLBJKNWQSQLGHV-UHFFFAOYSA-N 487.969 3.467 0 40 JGAB CC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 12565432 QDPPAIQVCIZOEC-IEGUWTFLSA-N 493.560 3.104 0 40 JGAB C[C@H]1Oc2ccccc2N(CCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)C1=O 12568124 VAXBFJBVGMRQQS-GFCCVEGCSA-N 456.852 3.486 0 40 JGAB O=S(=O)(c1cccs1)N1CCN(C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1 12630571 BJPSSCZRDLEDIS-JOCHJYFZSA-N 472.632 3.222 0 40 JGAB COc1ccccc1C(=O)N[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(C)C 12816712 IANYHAMFNYQIFX-FQEVSTJZSA-N 464.488 3.212 0 40 JGAB C[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Br)cc1 12929344 IIOVUFFHKOROCN-AWEZNQCLSA-N 476.396 3.487 0 40 JGAB COC(=O)CCn1c(C)cc(C(=O)COC(=O)C[C@](O)(c2ccc(C)o2)C(F)(F)F)c1C 12993810 QPZGMKCCTAIFDI-FQEVSTJZSA-N 459.417 3.136 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C 13028501 XDDCQKCLGVENFB-IFXJQAMLSA-N 465.535 3.184 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 13064539 GGRVCULYDOHQMT-NRFANRHFSA-N 484.601 3.464 0 40 JGAB C[C@H](O)Cn1c(SCC(=O)NC2CCCCCC2)nc2ccc(Br)cc2c1=O 13115310 BVQXLVKYKXNPMA-ZDUSSCGKSA-N 468.417 3.471 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C 13501528 CIKBRNOTULAICK-SANMLTNESA-N 490.560 3.351 0 40 JGAB Cn1c(SCc2cccnc2)nnc1C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1 13565110 GIBRQGVPTLBYSO-UHFFFAOYSA-N 479.589 3.056 0 40 JGAB COc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)c1 13776301 IPHZTGQHAAWNRX-ZFWWWQNUSA-N 462.593 3.051 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 14092745 LPAZZQQLPFIGST-UHFFFAOYSA-N 466.588 3.351 0 40 JGAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(S(N)(=O)=O)c1 14197301 YLSZXAQKOZDPLT-GFCCVEGCSA-N 463.610 3.032 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)NCC(C)(C)N4C[C@H](C)O[C@H](C)C4)c(=O)c23)cc1 14334558 PMBFVRKOPIDOJZ-HDICACEKSA-N 468.623 3.437 0 40 JGAB COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O 15219770 WEIYXEFMCIRZHC-BLOLXIMHSA-N 479.577 3.192 0 40 JGAB endogenous,in-man COc1ccc(C)cc1NC(=O)CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C 16013407 WADJLKARZFTMFN-HXUWFJFHSA-N 453.539 3.420 0 40 JGAB CCOc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(c2ccccc2)CC1 17316074 GEGUEBKNXOXYLK-UHFFFAOYSA-N 476.577 3.217 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1C 20008939 CFZLMKDGHCPREY-HXUWFJFHSA-N 468.531 3.261 0 40 JGAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20219639 ILHHMJIPESZNAG-XMMPIXPASA-N 478.545 3.468 0 40 JGAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(OC)c1OC 20528451 WTWZAOKLGKQXQN-UHFFFAOYSA-N 467.444 3.176 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCCc1ccc(OC)cc1 22248514 JUHZJPMXIANANS-UHFFFAOYSA-N 454.976 3.117 0 40 JGAB CN(C)[C@@H](CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccccc1 22622896 IMLFJINCWRZFEG-GOTSBHOMSA-N 469.582 3.134 0 40 JGAB CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 30870317 FPVLMJLQHHXUKN-NRFANRHFSA-N 453.624 3.138 0 40 JGAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c(C)c1 32639991 LLBYXYGJTFERLB-IEBWSBKVSA-N 465.547 3.295 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640111 ZMDNNQLSNKSNGH-WOJBJXKFSA-N 471.604 3.220 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(OC)cc4)no3)ccc2=O)c1 33293151 LRUFVXQUONZHMN-UHFFFAOYSA-N 474.473 3.389 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@]1(C)O3 33939938 JGNIQYOIBQIGCW-SWAIZVTGSA-N 479.621 3.341 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@]1(C)O3 33939942 JGNIQYOIBQIGCW-PCUQHDHWSA-N 479.621 3.341 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@H]3C(=O)N(CCCC(=O)O)C(=O)[C@H]23)cc1 40205459 AWSYITBJHBBDFI-CJXZMUHOSA-N 484.599 3.083 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415648 XTBVTMSILCGOAZ-QHCPKHFHSA-N 452.530 3.127 0 40 JGAB CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1 57671709 GNGTVRFLCKGIDV-JOCHJYFZSA-N 454.600 3.076 0 40 JGAB CCn1c(CN2CC=C(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 58143694 SGUWNUWGLHNFLW-UHFFFAOYSA-N 466.607 3.366 0 40 JGAB CCN(C(C)=O)c1nc(CN2C(=O)N[C@@](C)(c3ccc(F)cc3Br)C2=O)cs1 62637531 SXQYCFTXXZRQOF-SFHVURJKSA-N 469.336 3.385 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C(C)=O)c3)n(Cc3ccco3)c(=O)c21 64817492 WSJBOJJPMHUSJZ-UHFFFAOYSA-N 465.535 3.496 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 222639538 FBHOPDUTALZAOG-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223085836 DVIIEGNOYHZKAD-HXUWFJFHSA-N 483.993 3.107 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccccc32)cc1 223999700 CMDWXEDQOPRTNO-QHCPKHFHSA-N 470.522 3.286 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224750341 JRQKULDRZVEDIW-QHCPKHFHSA-N 491.629 3.480 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N4CCCC4=O)c3)CC2)cc1 225481378 XPZXYWLSQNXXTA-UHFFFAOYSA-N 455.580 3.470 0 40 JGAB O=C(NCc1nc(-c2ccccc2Cl)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541649 HFYZYOADCRKPFU-CQSZACIVSA-N 478.933 3.246 0 40 JGAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3cn4ccnc4cn3)C2)c1 257332474 XXLLABDDXLHXFH-GOSISDBHSA-N 458.522 3.208 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccccc32)cc1 260841765 CMDWXEDQOPRTNO-HSZRJFAPSA-N 470.522 3.286 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(N3CCOCC3)cc1)O2 260892686 DDXBYKHBCLVFCF-RUZDIDTESA-N 493.585 3.427 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 261063761 OIIRPRUSCKGMBD-SJORKVTESA-N 498.020 3.432 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1Cl 408575590 FCOQGUTWMDOBCP-UWJYYQICSA-N 485.968 3.314 0 40 JGAB COCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408606216 OFVAUPRCQXAWKR-UHFFFAOYSA-N 466.865 3.301 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)OC)cc3)C2=O)cc1 409098489 QLUMFKPBROLADY-XDHOZWIPSA-N 470.503 3.312 0 40 JGAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O 409137566 VXMKBTBJSTUPLE-KPKJPENVSA-N 464.721 3.337 0 40 JGAB CN(c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1 409312084 JUZFQRNSXHVCHV-UHFFFAOYSA-N 479.558 3.236 0 40 JGAB CCn1cc(Cl)c(C(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3ccccc3C2)n1 643554324 GMTRFXDCESMYNX-UHFFFAOYSA-N 476.021 3.292 0 40 JGAB O=C(c1cnc2ccccc2c1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555634 CUUAEPMHJUELCR-HHHXNRCGSA-N 459.546 3.368 0 40 JGAB CCCn1cc(Cl)c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)n1 643557715 ZQBPCYFMUOWMOS-XMMPIXPASA-N 474.989 3.079 0 40 JGAB Cc1nc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)no1 643583804 ANPUVKKSAZQCHS-UHFFFAOYSA-N 462.554 3.404 0 40 JGAB COc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4F)ccc3OC[C@H]2C1 1772594543 KBYQFPQAIWPSMQ-GOSISDBHSA-N 476.508 3.054 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1 2096830 KSGJBVQUBIUZTG-GFJVOQRXSA-N 452.595 3.296 0 40 JGAB biogenic CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCCCCC4)ccc3OCC)nc12 2272297 ZKYYTZXPIIVTBW-UHFFFAOYSA-N 473.599 3.240 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1 2664730 IWPXGZDHZNLFSV-UHFFFAOYSA-N 460.533 3.362 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(F)cc1 3373120 RYOXESWTHIRSHV-CQSZACIVSA-N 450.422 3.249 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)NC[C@@H]3CCCO3)[C@H]2c2ccc(OC)c(OC)c2)cc1 4756684 QGIHVRCGBPSREO-STWLZBDKSA-N 468.550 3.492 0 40 JGAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1 5943894 TVIWNPDAIWMTRH-UHFFFAOYSA-N 490.788 3.054 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccccc1 8424820 DKXMSTALKWZLEO-VOMPUTFMSA-N 454.935 3.157 0 40 JGAB CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 8587970 QBTXYPFPICDKET-UHFFFAOYSA-N 462.553 3.331 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 8754579 QPRHSLRLBBRXLF-UHFFFAOYSA-N 478.496 3.346 0 40 JGAB Cc1nn(CC(=O)c2ccc3c(c2)OCCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 8883149 OLEXTVINQQHQRX-UHFFFAOYSA-N 467.547 3.296 0 40 JGAB O=C(N[C@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9126953 DYLHMWGPAFCTPX-QHCPKHFHSA-N 469.607 3.115 0 40 JGAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)oc2c1 9184859 MROXJKBDZIDWEF-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB CCOC(=O)/C(=C\c1cc(Br)c(O)c(OC)c1)C1=Nn2c(C)nnc2SC1 9392177 XCMNJTUFIUOCAS-WZUFQYTHSA-N 453.318 3.020 0 40 JGAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 9426790 JDMPHMBVONGDDB-UHFFFAOYSA-N 484.925 3.470 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNC(=O)c2cccs2)cc1 9463927 KPIRHZLFFBVSFF-OAQYLSRUSA-N 477.542 3.408 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 9604720 DCCUOLBZMOEROA-QFIPXVFZSA-N 455.511 3.000 0 40 JGAB COc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 9637556 KKETWCQNSVSSGJ-INIZCTEOSA-N 471.579 3.403 0 40 JGAB Cc1nc(-c2cccs2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9641620 DKOJOVFAZYPKCV-UHFFFAOYSA-N 451.570 3.466 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)c1ccccc1 9691215 PWAYMVXTZNQRAV-SANMLTNESA-N 455.470 3.086 0 40 JGAB O=C(NCCSc1ccccc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9724158 CDEXXTCCMIYDMW-UHFFFAOYSA-N 470.572 3.416 0 40 JGAB O=C(Cc1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 11785896 PIBGISNSTJZJKJ-UHFFFAOYSA-N 474.948 3.423 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)C[C@@H](C)O1 11852716 PXFNOTNOSHCJAS-HUUCEWRRSA-N 491.635 3.166 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1SCc1nc(N)nc(Nc2ccccc2C)n1 12543607 CUHFJSSSNLFHHB-UHFFFAOYSA-N 467.603 3.312 0 40 JGAB CCCNC(=O)[C@@H]1CN(C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c2ccccc2O1 12547801 HSIJXQNBRHKPPD-NRFANRHFSA-N 493.589 3.085 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)C1 12785410 NYVRLDMXDOGCCY-INIZCTEOSA-N 463.987 3.471 0 40 JGAB C[C@H](OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12871635 QJKGXWZCLUMIOI-JTQLQIEISA-N 461.824 3.094 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(Br)cc2)CC1 12893664 DXIISGQPNSBQRO-LBPRGKRZSA-N 470.389 3.332 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12927267 SSBOZLPRSYQJTN-UHFFFAOYSA-N 479.407 3.134 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(C[C@H](O)COc3cccc(Br)c3)C2=O)cc1 12980141 NTSJERURZKHASA-HTAPYJJXSA-N 477.355 3.141 0 40 JGAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)c12 13117240 FLGYILACHDSANR-UHFFFAOYSA-N 478.599 3.480 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503042 NYWIXSKNUCVPJD-HXUWFJFHSA-N 495.667 3.147 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 13567071 XWFQZLPTCYEIKF-UHFFFAOYSA-N 458.458 3.052 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 14019582 VWUKEVHEZPAMED-RUZDIDTESA-N 458.518 3.460 0 40 JGAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 14241952 BCGOZGWYHVLGMO-GOTYSUTNSA-N 459.568 3.276 0 40 JGAB C[C@H](NC(=O)CN(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1 16589262 LCCWHYPUYHIUHT-KRWDZBQOSA-N 489.414 3.033 0 40 JGAB CNC(=O)NC(=O)CSc1nc(NC)c2c(-c3ccccc3C)c3c(nc2n1)CCCC3 19897485 DGQMASFSISSOPW-UHFFFAOYSA-N 450.568 3.468 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1cccs1 20559015 XWINQUXWCQRFPG-HXUWFJFHSA-N 460.987 3.395 0 40 JGAB Cc1ccc(N2C(=O)N(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)C(=O)[C@H]2C)cc1 24766315 BWUSQDZHOAQFKM-OAHLLOKOSA-N 476.514 3.118 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 25777898 QHSJZVXFOLCMGE-UHFFFAOYSA-N 496.029 3.176 0 40 JGAB O=C1Nc2ccccc2C[C@@H]1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 27295441 JPTXFHQFVVNUIO-OALUTQOASA-N 460.534 3.022 0 40 JGAB CC(C)CCC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 27317063 MPBWDZKWFZTJJI-UHFFFAOYSA-N 482.238 3.481 0 40 JGAB COc1ccc(N[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1S(=O)(=O)N(C)C 28838844 MYLOQAIZBXZCFU-KRWDZBQOSA-N 460.600 3.375 0 40 JGAB O=C(OCc1cc(-c2ccccc2)on1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 32747304 GFTPBRWTKINBAE-LJQANCHMSA-N 470.503 3.009 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1OC 33551381 NSCLEAXHDUJBJK-UHFFFAOYSA-N 490.622 3.361 0 40 JGAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 33937135 QZHAPWWYUMDJSK-XJUOHMSHSA-N 466.586 3.134 0 40 JGAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nn1c(C)nnc1SC 34719896 KMMLOWGVBOWTHO-UHFFFAOYSA-N 495.222 3.100 0 40 JGAB O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(I)c(F)c2)C(=O)O1 35801985 IUJTWPHWOKKSQM-LLVKDONJSA-N 466.206 3.052 0 40 JGAB C[C@H](c1nnc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36386340 JSBMVHCJRXXVOT-MRXNPFEDSA-N 488.541 3.105 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(F)c(F)c1 44874358 IWONAYWFNVSOGF-UHFFFAOYSA-N 451.539 3.033 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCc4ccccc43)c2=O)c1 57486439 BYBBEOLISVLURA-UHFFFAOYSA-N 461.543 3.261 0 40 JGAB O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698521 NHXPNIXNMJQSIZ-UHFFFAOYSA-N 485.631 3.019 0 40 JGAB COc1cc(OC)cc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C)n2)c1 64948515 MPZMGRKLTQKYCR-UHFFFAOYSA-N 485.518 3.496 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1)CC(=O)N2c1ccc(OC)cc1 66089676 JJUPKCCQSHEXHI-GOSISDBHSA-N 454.504 3.300 0 40 JGAB Cc1cc2nn(CC(=O)Nc3cccc(Br)c3)c(=O)n2c(N2CCc3ccccc3C2)n1 67219679 LEHBAZSMLOJABA-UHFFFAOYSA-N 493.365 3.163 0 40 JGAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 67673621 ZVUHYXAXOMXOIA-UHFFFAOYSA-N 477.542 3.050 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O 71326833 NSNBHCLCNQBKEU-OAQYLSRUSA-N 481.530 3.101 0 40 JGAB CCN(Cc1ccccc1)C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 95350729 CUOLGKRNNIYHPN-INIZCTEOSA-N 456.033 3.145 0 40 JGAB O=C1C[C@@H](N2CCN(Cc3ccc(Br)s3)CC2)C(=O)N1c1ccc(F)cc1 101490535 AXAWAZMDALFNFC-MRXNPFEDSA-N 452.349 3.099 0 40 JGAB NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21 108975574 NSCPQTRUNGBQOU-NVMNQCDNSA-N 468.922 3.455 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC 214657281 KYEVEDITSHKIPK-LFIBNONCSA-N 454.932 3.033 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222481115 VPIMBMXYYWEEKR-XSEFMFLKSA-N 483.609 3.058 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222617653 SPYQOHSKPAAEFE-OAHLLOKOSA-N 465.522 3.384 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223431072 ASWFFHLBMJWMJB-HSZRJFAPSA-N 489.638 3.138 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224198043 LGLGBRYOTFURCV-OAQYLSRUSA-N 489.638 3.022 0 40 JGAB C[C@@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224392874 UUEPFNDRSZEABJ-QGZVFWFLSA-N 466.987 3.477 0 40 JGAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476052 FEUYIYLBJDRVPN-RUZDIDTESA-N 498.601 3.213 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccccc1)O2 224492227 UEULZCCCBUMUIH-QHCPKHFHSA-N 452.532 3.147 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCCC2)cc1 224537282 ZGJACJSXAAAGNP-IBGZPJMESA-N 459.612 3.152 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224808127 MYVNTKSSCPKLLO-UHFFFAOYSA-N 458.939 3.229 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225052400 WXFUHNFWLMROGH-LJQANCHMSA-N 494.057 3.400 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225209512 JZBNPWXFRWVNKY-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(C)cc1 226048316 ILHLTCCQVFTRHK-UHFFFAOYSA-N 460.987 3.436 0 40 JGAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260910359 YCUVFDTZGLFPQS-HOCLYGCPSA-N 473.378 3.494 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1OCC(=O)O 409161502 YEZANAUWVAVGAZ-LICLKQGHSA-N 456.476 3.142 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(CC(=O)O)c4ccccc34)C2=O)cc1 409250240 WPTHWVJECYAWPV-VXLYETTFSA-N 465.487 3.410 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 409346673 PGWPDNWQRONJDG-KRWDZBQOSA-N 499.040 3.400 0 40 JGAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)c1 585275100 WPAFOQXRWJOJEL-SANMLTNESA-N 451.567 3.303 0 40 JGAB O=C(CSC(=S)N1CCOCC1)c1cc(Br)cc(Br)c1O 1445339 JVFWXNWQJFZJRD-UHFFFAOYSA-N 455.193 3.450 0 40 JGAB NC(=O)COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2407473 YXARNHFQSDJXAY-IERDGZPVSA-N 468.893 3.035 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)NC3(CCCCC3)C1=O)CC2 2659364 ZINYTJIWJNPNMT-DEOSSOPVSA-N 477.561 3.433 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2788295 WSIANDKIPIVSAW-FGGAIWKESA-N 464.591 3.138 0 40 JGAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)C2CC2)c1OC 4399864 XOROAZQRFGVOSC-JOCHJYFZSA-N 486.569 3.366 0 40 JGAB COC[C@H](C)n1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc2c1=O 8768742 ZGJIBIGKEPWRCN-LAUBAEHRSA-N 453.564 3.296 0 40 JGAB COc1ccc(CNC(=O)COC(=O)c2ccccc2OCc2c(C)noc2C)cc1OC 9119461 OOHZKCASKNNBQR-UHFFFAOYSA-N 454.479 3.361 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ncc(C)s1 9340777 RKWSVLKZIDOSCJ-ALKREAHSSA-N 496.630 3.161 0 40 JGAB CNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9384591 PCBUYZFOSQGCQP-UHFFFAOYSA-N 455.561 3.107 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2oc3ccc(OC)cc3c2C)sc(C(=O)NC)c1C 9464808 TVBWLLOLVIQVAT-UHFFFAOYSA-N 488.518 3.452 0 40 JGAB O=C1CCC(C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)=NN1 9491180 IHHGQVNSIAHDAT-UHFFFAOYSA-N 489.985 3.336 0 40 JGAB COc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4cccc(C)c4)nn23)cc1OC 9569106 MHXXBWHFZHPRIA-UHFFFAOYSA-N 465.535 3.081 0 40 JGAB CCN1CCN(c2ccccc2NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)CC1 9638223 ONHNHXVIJBONFE-UHFFFAOYSA-N 495.443 3.094 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1 9669588 YVSLTVPKTYQLDC-GOSISDBHSA-N 461.609 3.026 0 40 JGAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9670327 XLDVCBQJDJRGPK-UHFFFAOYSA-N 475.464 3.184 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2 9683311 AJARUGZHRVSZGG-UHFFFAOYSA-N 477.999 3.427 0 40 JGAB O=C(NCc1ccccc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739388 GFKNYPFFEHREEW-UHFFFAOYSA-N 455.561 3.145 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)N2CCCCC2)cc1 9765793 KAMVLXCJSHGXIQ-NZQKXSOJSA-N 479.577 3.163 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9847299 HOOCWOVKYGPVKQ-UHFFFAOYSA-N 496.662 3.396 0 40 JGAB COc1ccc(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N1CCCC1 9885483 KTLFLKDEKRGPSO-UHFFFAOYSA-N 485.606 3.036 0 40 JGAB CC1=NN(CCNc2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 10108901 FRBLVHMYSAXKRJ-QGZVFWFLSA-N 473.537 3.095 0 40 JGAB Cc1ccccc1-c1noc(COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n1 11053416 NRMZYJZTMJAAQB-UHFFFAOYSA-N 487.442 3.461 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1 11067526 SDTYVUKOVKIXQR-CQSZACIVSA-N 459.344 3.083 0 40 JGAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11766768 OHRYMBHJSQARFM-UHFFFAOYSA-N 453.593 3.466 0 40 JGAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 12627517 WCEMNXJFYBSIJN-UHFFFAOYSA-N 484.647 3.255 0 40 JGAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 12629194 OPWFNYVJLAFJEB-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12797090 AIMVKMSOSLHVCQ-SCUMNGBJSA-N 484.037 3.259 0 40 JGAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(I)cc1 12812813 ROSPNFPDFUACRB-UHFFFAOYSA-N 469.367 3.344 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C3=O)c2C)cc1 12821031 VXJJVWYWGKSDHO-QFIPXVFZSA-N 470.533 3.380 0 40 JGAB COc1cc([C@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 12878930 WZNKHIBOTIKUOW-NGOKVRLYSA-N 491.588 3.378 0 40 JGAB biogenic COC(=O)C1=C(COC(=O)CSc2nc(C)cc(C)n2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 12904101 OPRVXWZMRAXJJW-NRFANRHFSA-N 482.562 3.085 0 40 JGAB O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2)Nc1ccccn1 13027505 OUJFJNYGBFZDNK-UHFFFAOYSA-N 480.565 3.444 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(Cc3cn4cccc(C)c4n3)CC2)ccc1Br 13040146 UEBGHHJNBRLICE-UHFFFAOYSA-N 463.401 3.220 0 40 JGAB COC(=O)c1ccc(Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)cc1 13072402 PDOHPQIRTLPXIH-UHFFFAOYSA-N 460.534 3.289 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13505760 ATGXJMWRAIETHV-QHCPKHFHSA-N 474.533 3.116 0 40 JGAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c3nnnn3c2c1 13513748 JLYPFCDWXDOERR-QHCPKHFHSA-N 487.543 3.425 0 40 JGAB CCOC(=O)c1ccc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc1 13726794 CQEKESSLYCJZAG-GGAORHGYSA-N 452.532 3.108 0 40 JGAB O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14118147 BKENJRMMLHJGFT-UHFFFAOYSA-N 467.385 3.141 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)ccc1Cl 14233073 MMZXQBSTSFHWRR-KRWDZBQOSA-N 461.975 3.391 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16606973 LNMNKKBTPSIIMN-DUBROFONSA-N 465.575 3.191 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1ccc(Cl)cc1 16689732 CMYAQXFQXGUDLE-IBGZPJMESA-N 481.977 3.476 0 40 JGAB CNC(=O)c1nnn(Cc2ccccc2)c1Sc1snnc1C(=O)Nc1ccc(C(C)=O)cc1 16949138 BFSCDFVQOOHMPG-UHFFFAOYSA-N 493.574 3.144 0 40 JGAB CCCCOc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3ccco3)NC(=O)N2)cc1OC 18265587 KDRXLCOHGBBVLV-OAQYLSRUSA-N 472.494 3.495 0 40 JGAB CCCn1c(O)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 18523980 VVCPWOMOSACRTC-UHFFFAOYSA-N 467.617 3.078 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(c3cc4ccccc4oc3=O)=NC2=O)cc1 18992398 MQLUYLIFNGVQNO-SFHVURJKSA-N 450.472 3.387 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1OC 20005346 WGWOWIYMIUOLKX-FQEVSTJZSA-N 458.511 3.371 0 40 JGAB COc1ccc(OC)c([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308364 QBSDZCRRBHSYAQ-DEOSSOPVSA-N 494.544 3.086 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1cccc(Br)c1 20308418 XJQZALUKUWEGMN-NRFANRHFSA-N 499.361 3.442 0 40 JGAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)cc1 20411241 NZXMRRAMKAHFAM-LBNVMWSVSA-N 486.616 3.308 0 40 JGAB biogenic CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)Oc2ccc(Cl)cc21 20458753 AEYCBPWLXXKAFC-HXUWFJFHSA-N 489.937 3.029 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557880 WHKCBJBVQJWNNE-XMMPIXPASA-N 466.557 3.436 0 40 JGAB Cc1cc(O)c([C@@H](c2cccnc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698332 URHDYMZHWOLVCJ-RUZDIDTESA-N 457.534 3.205 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CCN(Cc2c(F)cccc2Cl)CC1 22915674 SROSWPDIXGCJSW-GOSISDBHSA-N 460.981 3.357 0 40 JGAB COc1cc(CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)ccc1OC(F)F 23845990 XSSHJJNFOZIYHE-QHCPKHFHSA-N 461.465 3.031 0 40 JGAB COc1ccc(C[C@@H](NC(=O)C2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(OC)cc2)cc1 23865944 VDHAIFUPLKWXFX-WIOPSUGQSA-N 486.634 3.003 0 40 JGAB O=C(COC(=O)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1)NN1C(=O)NC2(CCCCC2)C1=O 23990221 SWMNINJRMXGXCL-HZPDHXFCSA-N 484.578 3.399 0 40 JGAB COc1ccc(CN(C)Cn2c(=S)oc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1F 24584673 TTZAUYPWBRDRAD-UHFFFAOYSA-N 481.571 3.222 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(-n3ccnc3)cc2)S(C)(=O)=O)cc1Cl 30848056 BLKPKJZWUHNMPQ-OAHLLOKOSA-N 462.959 3.005 0 40 JGAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)[C@@H]1CC(=O)N(Cc2ccccn2)C1 31604218 RCPROXHCVLBIEE-HSZRJFAPSA-N 469.589 3.391 0 40 JGAB C[C@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1 32664794 RJDKVWGWIFVFFF-HZPDHXFCSA-N 456.033 3.016 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)c3nnc(-c4ccccc4)o3)c2)C[C@@H](C)O1 32739598 IMQIKXNGLOLWLF-BRWVUGGUSA-N 471.535 3.453 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC 33405582 MBTPKFDDXRBNIF-YMFQVDJJSA-N 468.962 3.460 0 40 JGAB Cn1cc([C@H](C(=O)O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(C(=O)O)cc21 36358012 FNTUDBCVHRXVNF-LJQANCHMSA-N 462.428 3.238 0 40 JGAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)nc21 38671844 QWPSFSYAVMXHHL-SMDDNHRTSA-N 478.368 3.490 0 40 JGAB CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F 40835403 XJSKDTYFOQQIKZ-HZPDHXFCSA-N 456.494 3.389 0 40 JGAB CSc1cccc(NC(=O)[C@H]2CC(O)=Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)c1 49551661 GGERPLWUFJGNGY-KRWDZBQOSA-N 450.520 3.215 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1 58161242 UBDHLDDRVZLPCE-IBGZPJMESA-N 474.602 3.150 0 40 JGAB CNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)o1 58343433 ZUZHEDMAJHVGKF-CQSZACIVSA-N 460.339 3.128 0 40 JGAB CCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)CC)C2=O)cc1 100107402 NZZHOCKCVRDCRW-HXUWFJFHSA-N 454.523 3.216 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100537544 RCJCAVHTCVWBRN-BHHKEHIISA-N 460.324 3.007 0 40 JGAB COc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100902525 FFEXWLQEJQCFAH-AQMHEWJTSA-N 488.612 3.372 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C 103461960 BIPVQWBYYQKCLN-YDZRNGNQSA-N 475.383 3.286 0 40 JGAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 197514662 OUVDUTMMKBOUKY-GOSISDBHSA-N 457.379 3.480 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222626379 ZHYKXRQITABKPA-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222708489 AVXGGUXCKFMIRK-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223644459 BDLBZTGODKVYOJ-XPWALMASSA-N 467.610 3.360 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223742036 ZZZAHPCSQZGFOB-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 224338680 ZBVDDIJBVPXHAK-OAQYLSRUSA-N 489.613 3.017 0 40 JGAB Cc1ccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 224403541 PXQLBTQYNQOHJA-FQEVSTJZSA-N 460.596 3.441 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224574894 PJPIVMSGIXPLGV-QHCPKHFHSA-N 491.629 3.480 0 40 JGAB COC(=O)CN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(OC)c(F)c1 225114303 BJLSOMJQAZZGMQ-UHFFFAOYSA-N 450.257 3.104 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nnc(SC)s3)cc2)cc1 225129691 ZOVTYKSDGMYLPK-UHFFFAOYSA-N 450.567 3.346 0 40 JGAB COc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1 225556206 MEVCPFYCDPGHBE-INIZCTEOSA-N 490.969 3.116 0 40 JGAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc(S(C)(=O)=O)cc1 225717689 WOWUXQXHXGHEJK-QGZVFWFLSA-N 468.622 3.477 0 40 JGAB CCc1nccn1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257216664 CVPBHXAKTBUMJM-UGKGYDQZSA-N 456.562 3.283 0 40 JGAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)[C@H]3COCCN3C3CCOCC3)CC2)cc1 257257293 KOXWJVMXPKPZTO-HSZRJFAPSA-N 466.582 3.163 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1 260728469 BOMWOQPCTCULBB-NRFANRHFSA-N 469.607 3.199 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c1 260764605 KTBZQETXWYXYCZ-HOTGVXAUSA-N 450.557 3.053 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 260928648 JYOGNWCIGCGMFR-YLJYHZDGSA-N 466.625 3.129 0 40 JGAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@H]2CCCO2)c1 408579306 ZSZSEVGUWPGECX-GOSISDBHSA-N 499.365 3.330 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408656041 IIQYOUVZXZIYRO-BSWISCRUSA-N 462.502 3.416 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)ccc3O)c2=O)=N1 409040730 UEHBMEKMGCIAKE-YWFITGJYSA-N 499.386 3.266 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 409126132 AVPFOSYNQPMINJ-AWEZNQCLSA-N 461.312 3.301 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2CC)cc1 409155560 QGPXLPQCYWVLDB-OAHLLOKOSA-N 488.639 3.440 0 40 JGAB Cc1ccc(N2C(=O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccc(N(C)C)cc3)C(C)(C)C2=O)cc1 2367818 GOKKDVQCOOJHDX-XZOQPEGZSA-N 463.578 3.219 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccco2)cc1 2664153 YNCUEBDLCKDWCB-UHFFFAOYSA-N 472.519 3.279 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1-c1ccc(F)cc1 2724003 RYSRXDFGUAZTEK-UHFFFAOYSA-N 474.514 3.009 0 40 JGAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCc2ccccc21 3332723 JCCALTPWBCYQLC-MRXNPFEDSA-N 476.982 3.262 0 40 JGAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC 3369589 SRRMFAJGNLDORY-UHFFFAOYSA-N 482.445 3.116 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc2c(c1)OCCO2 3373012 NCNDLRQLJPGMOU-CQSZACIVSA-N 476.441 3.031 0 40 JGAB COc1cc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3429440 NYNLDXPWCZJVHR-MDZDMXLPSA-N 496.541 3.223 0 40 JGAB COC(=O)COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 3663251 CXEIWWXPQRZSBH-UHFFFAOYSA-N 456.535 3.471 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1 8685354 RSZRVDTUKFTTCM-XMHGGMMESA-N 476.551 3.151 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCCc4ccccc43)CC2=O)cc1 9222591 JCMYFXGWGLXCFP-LJQANCHMSA-N 455.580 3.049 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9336637 KLCZGKJLEPAINM-RUZDIDTESA-N 492.557 3.198 0 40 JGAB CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 9376710 XSAUHKPWMCXYKL-UHFFFAOYSA-N 483.999 3.050 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 9376829 OIGUISYFZLOBNG-NRFANRHFSA-N 480.590 3.438 0 40 JGAB CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)Nc3ccccc3)N2c2ccccc21 9421925 PZHKOCOBRBNEPO-PIAWWSJMSA-N 457.530 3.080 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1 9514332 ZKYAYSVTNWHSEA-UHFFFAOYSA-N 492.923 3.346 0 40 JGAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9594933 ZXXNPEZNHQIDHJ-UHFFFAOYSA-N 495.513 3.195 0 40 JGAB CCn1nnnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 9602774 POUOUQOSWXKBBX-UHFFFAOYSA-N 456.597 3.294 0 40 JGAB CC(C)c1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1 9849311 GDBGTHYMMQQUHO-UHFFFAOYSA-N 475.528 3.201 0 40 JGAB COCCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C 9944423 CHOPUVRRHCDFLY-CQSZACIVSA-N 465.645 3.259 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(CCc4cccs4)C3=O)[C@H](c3ccco3)C2)cc1 9948770 JOPUCIVPIXKWSB-FQEVSTJZSA-N 490.541 3.361 0 40 JGAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 9974113 JGFLZTVUTVTXKB-PMACEKPBSA-N 478.413 3.069 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCn3c(S)nnc3-c3ccc(F)cc3)CC2)c(F)c1 11008289 YPTZTZHWKUGKQB-UHFFFAOYSA-N 471.533 3.454 0 40 JGAB C[C@@]1(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)CCS(=O)(=O)C1 11023455 RGJHOMSQBUBZPL-JOCHJYFZSA-N 491.038 3.297 0 40 JGAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 12523016 KWPJEJFZOACJLX-JPYJTQIMSA-N 498.649 3.446 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)c1 12555762 FCBCOCBZNZUKKW-UHFFFAOYSA-N 456.593 3.298 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(C3CC3)o2)cc1S(=O)(=O)N1CCCCC1 12590217 OOBFIZSDAXRIEP-UHFFFAOYSA-N 466.585 3.251 0 40 JGAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1 12917010 NZMKFQSBBGGGBH-OFNKIYASSA-N 498.567 3.467 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 12930978 OXTSHMLIWWHXGY-LJQANCHMSA-N 487.442 3.361 0 40 JGAB COc1c(Br)c(C[C@H]2CC(CN3C(=O)c4ccccc4C3=O)=NO2)cc2c1OCO2 15085719 OQIFJXHVPZGWIX-ZDUSSCGKSA-N 473.279 3.170 0 40 JGAB COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)[nH]n2)cc1 15860805 BBVSBJZOCVBGSN-UHFFFAOYSA-N 456.524 3.131 0 40 JGAB Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]31)C(=O)N2 16025055 CSOKTWKQHSXGCG-JLFWUPFSSA-N 456.546 3.238 0 40 JGAB Cc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCOCC1 16110261 JKWMKWCICDYNQR-SFHVURJKSA-N 450.557 3.122 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 16124314 CZZVVIKTXFFBPQ-UHFFFAOYSA-N 489.413 3.433 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)N1CCN(Cc2ccccc2)CC1 17357915 GXDDOYTXTOKYEB-QFIPXVFZSA-N 475.680 3.048 0 40 JGAB COCCNC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C(C)C)sc2c1CCCC2 19194955 ONLXXZZMZVPZRM-UHFFFAOYSA-N 463.556 3.218 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 19502079 MFLATSYKHRFGFA-SMOZNVCYSA-N 470.547 3.071 0 40 JGAB COc1ccc(OC)c(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)c1 19935349 OXLKZBNOEHVFCL-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1OC 20021929 XVBHXJFBNOZWER-UHFFFAOYSA-N 484.574 3.186 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccccc1 20283992 CFYKPBBSXVHOEO-QFIPXVFZSA-N 454.958 3.333 0 40 JGAB C[C@@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)Nc1ccc(F)c(F)c1F 21442531 ZIMYNXWFSISDLH-GFCCVEGCSA-N 476.484 3.321 0 40 JGAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 22851653 IMSKGIIQLCJWGO-HSZRJFAPSA-N 483.565 3.396 0 40 JGAB CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853798 ZDNISYKHGIZUHV-OAHLLOKOSA-N 453.490 3.364 0 40 JGAB O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22923906 MFYVVMHPQNIUJL-XMMPIXPASA-N 474.557 3.204 0 40 JGAB NC(=O)c1ccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCCC4)nc3c2=O)cc1 23108915 WDTKVPPDNVACNO-UHFFFAOYSA-N 494.602 3.309 0 40 JGAB CN(C)[C@@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccsc1 23133278 ASPIQJZSMPTIIA-FQEVSTJZSA-N 487.603 3.353 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1C(=O)N1CCOCC1 26117023 GLJJXSDKDNTZJK-UHFFFAOYSA-N 471.398 3.444 0 40 JGAB O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 30848405 YOJVVWJDAXVUTR-UHFFFAOYSA-N 469.376 3.446 0 40 JGAB COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1 31172975 ACTSPWGPEQXYHE-UHFFFAOYSA-N 454.310 3.298 0 40 JGAB COc1ccc(C(=O)Nc2cccnc2-n2cccn2)cc1S(=O)(=O)N1CCCC[C@H]1C 31533342 AGQQKYVYTHOPIX-MRXNPFEDSA-N 455.540 3.091 0 40 JGAB O=C(NCCCN1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32400898 AQJDKTWQCOOZOR-NRFANRHFSA-N 476.042 3.305 0 40 JGAB Cc1cccc(-c2nnc([C@@H](C)OC(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)o2)c1 32741701 JNOLPMPXCAMWNG-MRXNPFEDSA-N 497.577 3.419 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cccc2c1O[C@@H](C)[C@H]2C 32829356 OXYPMHICWRZCLZ-PMPSAXMXSA-N 460.552 3.314 0 40 JGAB COc1cc(-c2noc(CCn3nc(-c4ccc(F)cc4)ccc3=O)n2)cc(OC)c1OC 33309851 KTZSSLVTIQIILH-UHFFFAOYSA-N 452.442 3.368 0 40 JGAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OCC)c1OCC(=O)O 33397843 HXFQHTLWQLKJJT-LICLKQGHSA-N 454.435 3.373 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)n(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)cnc32)cc1 38486668 RGJOKVWDIJOSIE-UHFFFAOYSA-N 483.410 3.342 0 40 JGAB CC(C)NC(=O)Nc1ccc(CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1 40094811 HKHAXFLDBUZOAI-UHFFFAOYSA-N 464.563 3.073 0 40 JGAB CC1CCN([C@H](CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)CC1 48288099 MIQAQFIRIJYZEP-XMMPIXPASA-N 491.679 3.223 0 40 JGAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1C 49421562 IOQJFDYXAHZPNH-UHFFFAOYSA-N 482.558 3.325 0 40 JGAB O=C(CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)CC1)Nc1ccccc1Cl 57292056 FNTODWNEVHMDFB-VQHVLOKHSA-N 455.942 3.297 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 100421820 DVHSSXLNRGSYTM-TZKYFUQOSA-N 490.487 3.059 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2C(C(=O)Nc3ccccc3)=NN(c3ccc(C)cc3)[C@@H]2C1=O 100936685 CCASYAKZECJIEJ-GGAORHGYSA-N 454.486 3.377 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1 102992501 BUWMZISNMRYLEK-BGYRXZFFSA-N 485.537 3.215 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 139013889 OABWUSGFDIKEGQ-UHFFFAOYSA-N 473.334 3.298 0 40 JGAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 222851247 FAOIVVPWBFBOLP-CQSZACIVSA-N 486.375 3.497 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222959209 CPEXYMICUGPHMJ-HSZRJFAPSA-N 467.591 3.014 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(c2ccccc2F)CC1 223208481 FKZPHPBGEWWZKL-UHFFFAOYSA-N 489.613 3.290 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C)cc4)no3)s2)cc1 224053836 JCGLANIGBPSUKT-UHFFFAOYSA-N 484.563 3.278 0 40 JGAB O=C(NCCc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230110 LBVIRGJTJJJSKQ-QHCPKHFHSA-N 454.523 3.282 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccccc2)CC1 224401951 FXCOFPLTCXBGIR-UHFFFAOYSA-N 485.650 3.268 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224858081 YKIGVIHMDKYJJJ-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3OC)ccc21 225096846 HHXBQWAMSLXYTJ-UHFFFAOYSA-N 461.565 3.128 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 225185317 VICBJPQLIUMLFJ-NRFANRHFSA-N 479.602 3.354 0 40 JGAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1NS(C)(=O)=O 225493829 HVIVSBTXONDPTJ-UXHICEINSA-N 457.581 3.275 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671366 IZUAMVRBWXZFLT-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB COc1ccc(CCNC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)cc1OC 225867938 KDGDKNAZVKRFJJ-UHFFFAOYSA-N 459.568 3.259 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(OC)cccc3OC)CC2)cc1Cl 226079711 KYNBLUZHFUXQIL-UHFFFAOYSA-N 482.986 3.083 0 40 JGAB COc1c(Oc2nnnn2-c2ccccc2)cc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@@H]1CCC(=O)C3 253504901 NBRNLOSSJPLINM-XHNVNVPESA-N 461.522 3.036 0 40 JGAB biogenic,in-vitro COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2ccc(-n3cccn3)nc2)cc1 257304345 SLEMUUHJNUEEAT-AKIFATBCSA-N 459.550 3.161 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 260863464 CCNPTGKJDFVYOL-VQTJNVASSA-N 489.638 3.183 0 40 JGAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cccc1OC 408531275 MPVVYRWJOUXVSM-LICLKQGHSA-N 474.466 3.061 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 408615670 BXOCVPQDJUHVSU-JXMROGBWSA-N 462.015 3.272 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c(C)c2)CC1=O 408654563 GBFXMXVTBPEAAJ-RONBOSOKSA-N 486.524 3.274 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 408838347 VHEFZEVSEPJDLZ-FNGUVFISSA-N 494.594 3.218 0 40 JGAB O=C(NCc1cccc(C(=O)NC[C@H]2CCCO2)c1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 517986752 MVDVIIWATBFUJW-AOYPEHQESA-N 499.567 3.468 0 40 JGAB O=C(CN1CCC(O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1ccc2c(c1)OCO2 585272365 IDDADAPJORSQOK-UHFFFAOYSA-N 467.349 3.244 0 40 JGAB OC1(CN2CCOC[C@@](O)(COc3ccc(F)c(Cl)c3)C2)CCN(c2ccccc2F)CC1 585281766 ANAIEISOSGOVLS-XMMPIXPASA-N 482.955 3.092 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(CC4CCCCC4)CC3)O2)cc1 2055795672 BWVMSCQXISDVSG-HSZRJFAPSA-N 452.599 3.478 0 40 JGAB CCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 933259 KWPSZHQXGGXDEB-UHFFFAOYSA-N 466.625 3.469 0 40 JGAB O=C(c1sc2ccccc2c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 2645266 WDZBBMRWPDYYKJ-UHFFFAOYSA-N 478.979 3.473 0 40 JGAB CCN(CCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)c1ccccc1 2952242 FVNAAYGGMYMLNP-UHFFFAOYSA-N 456.546 3.385 0 40 JGAB COc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)c4ccccc4)C[C@H]2C(=O)N3)c(OC)c1 8297788 OONVGMZKIMAWBN-MBSDFSHPSA-N 471.513 3.336 0 40 JGAB biogenic,in-vitro COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)c(F)c1F 8897466 BWJBMIOFKLSVNB-UHFFFAOYSA-N 484.475 3.047 0 40 JGAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)CC1 9096252 MPXGIESQSPUYDZ-UHFFFAOYSA-N 480.015 3.029 0 40 JGAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9154267 RKASFRDGRPLMDQ-UHFFFAOYSA-N 480.546 3.340 0 40 JGAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)s2)CC1=O 9198907 DRPJXHDMHZHRQA-INIZCTEOSA-N 470.576 3.170 0 40 JGAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1cccs1 9218393 FCLPZDRIPPAMST-UHFFFAOYSA-N 480.589 3.362 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CCS[C@@H]3c3ccccc3F)C2=O)cc1 9376967 UFRNXIYRXBQAEI-QPPBQGQZSA-N 471.554 3.352 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c1C 9465975 UARACFIMZGOXJI-MJGOQNOKSA-N 454.523 3.014 0 40 JGAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)C3CCC3)s2)c(=O)n(-c2ccccc2)n1C 9466275 ZXBXGAIRDOFYSR-CYBMUJFWSA-N 472.596 3.194 0 40 JGAB COc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccccc4Cl)n3n2)cc1 9568988 GBBJYZMZZOGIKU-UHFFFAOYSA-N 455.927 3.417 0 40 JGAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(F)cc1Cl 9633118 IXHZXFFEQUWYDC-CYBMUJFWSA-N 464.902 3.481 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)C2=O)cc1 9647782 VNGHXFRMJMENAR-HHHXNRCGSA-N 486.528 3.031 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(Br)cc1 9761836 BBRFUSZCCYQYOS-UHFFFAOYSA-N 486.322 3.498 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC 9805419 DZHJQVYXUPWAEG-UHFFFAOYSA-N 450.532 3.487 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C 10301428 YUVGXZIGRLTWJE-UHFFFAOYSA-N 466.003 3.016 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 10329096 AIVJRBLOWGWCIK-CQSZACIVSA-N 467.975 3.280 0 40 JGAB Nc1nc(SCC(=O)Nc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1 12140422 NKQVVSSDTDSEOV-UHFFFAOYSA-N 492.330 3.237 0 40 JGAB CCCn1c(COC(=O)c2c(C)noc2C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12556627 MFYMAIRIIJEUSP-UHFFFAOYSA-N 490.582 3.244 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O 12600145 MBUAMINJDIHZDC-IFXJQAMLSA-N 461.547 3.460 0 40 JGAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@@H](O)COc2ccc(Cl)cc2)CC1 12805680 OUUCURAUVUHRIQ-MRXNPFEDSA-N 478.920 3.105 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)CCc3ccco3)cc2)cc1 12877713 BCHGCOIBDBUFRE-KRWDZBQOSA-N 469.563 3.468 0 40 JGAB CCc1ccc(-c2csc(NC(=O)Cn3cc(S(=O)(=O)N(CC)CC)ccc3=O)n2)cc1 12892672 QMXJUEIQKWKHHY-UHFFFAOYSA-N 474.608 3.203 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCNC3=O)nc3sc4c(c3c2=O)CCC4)c(C)c1 12940085 RFIQDBTXLPAKMQ-UHFFFAOYSA-N 454.577 3.197 0 40 JGAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12983503 QJTJPUIVVCOOMD-UHFFFAOYSA-N 476.942 3.040 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2cc1OC 13010973 NWIZFWXKRLXVHT-UHFFFAOYSA-N 456.520 3.130 0 40 JGAB CCc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)[C@@H]3CCCCN3S(C)(=O)=O)sc2c1 13793660 HVIULFMZAQFGBM-WMZOPIPTSA-N 451.614 3.185 0 40 JGAB CC(C)CN(C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 16097337 AOJIKUZCNJBNOC-ZDUSSCGKSA-N 497.689 3.477 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)sc2c1CCCC2 16321154 UFSKVWIRGUEPCE-UHFFFAOYSA-N 497.602 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3F)CC2)cc1 18160584 OEMVVUTVOKFDRF-UHFFFAOYSA-N 466.600 3.285 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 18518458 BWPZKKFMWATNHM-HZPDHXFCSA-N 498.074 3.037 0 40 JGAB COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 20109267 XGNWATSTUHDBKV-UHFFFAOYSA-N 450.539 3.211 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)ccc2Cl)C[C@@H](C)O1 21138999 VEDFPHRQJPNFNF-LUKYLMHMSA-N 487.018 3.084 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1 21602849 CAVSZYCKMHEWJQ-UHFFFAOYSA-N 484.582 3.273 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@H](C)OC(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1 21920668 DKYWULVGQLCACB-INIZCTEOSA-N 465.506 3.079 0 40 JGAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1OC 22627401 HYVGIZFDLBBBLQ-FQEVSTJZSA-N 497.577 3.353 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2ncc(-c3ccccc3)o2)CC1 23486338 CBPPIRPCPVOARQ-UHFFFAOYSA-N 484.530 3.272 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 23706176 QTGNRUMWTWEJTE-GFCCVEGCSA-N 477.801 3.375 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 32957988 ZUSYKODNWAPKLJ-UHFFFAOYSA-N 493.651 3.127 0 40 JGAB O=c1cc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc2sc(-c3ccccc3)nn12 32996221 YCCOMOZJKCQQJC-UHFFFAOYSA-N 494.023 3.044 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2scc(-c3cccs3)c12 33736468 DUYCVJPQUIERKE-UHFFFAOYSA-N 472.617 3.220 0 40 JGAB Cc1noc(CSc2ccccc2C(=O)OCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1 34889316 CZHNZFAQFXHIGR-JKIFEVAISA-N 460.556 3.478 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1)N1CCCCCC1 35344069 XAAMEGGMGIWSCV-UHFFFAOYSA-N 493.265 3.434 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1 37023610 DDNNAJWWOOZIMO-UHFFFAOYSA-N 472.636 3.060 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 40146793 DADSEVWKGXTGSR-GOSISDBHSA-N 473.570 3.313 0 40 JGAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Oc5ccccc5)cc4)cnc32)c1 40478170 RFEWOLVNESAZNY-UHFFFAOYSA-N 482.500 3.476 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44857309 IOZCFNKSVWVXIA-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccccc3F)nc12 64587966 ZEQQRYJLMCITHX-UHFFFAOYSA-N 479.556 3.430 0 40 JGAB Cc1ccc(C(=O)OCc2cn3cc(Cl)cc(Cl)c3n2)cc1S(=O)(=O)N1CCOCC1 65563484 STHDRNPOAIXANT-UHFFFAOYSA-N 484.361 3.327 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204970 AZJDTWRECVAOFS-DEOSSOPVSA-N 480.540 3.022 0 40 JGAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccccc4F)CC3)c2=O)c1 67217888 SMCJJOIRMAQVHU-UHFFFAOYSA-N 478.549 3.010 0 40 JGAB O=C([C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 101492127 GOIOCAANQIQBFT-DKXQDJALSA-N 455.624 3.116 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc2)cc1 103271774 QAOLRPWWQWKXSL-AVRDEDQJSA-N 495.619 3.234 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222659667 NQWGSGCAGKNFJN-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223053487 PMPRILIDGCBTOM-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB COc1cccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224015473 UTDUBRYJCZLPRB-ZDUSSCGKSA-N 461.367 3.352 0 40 JGAB COc1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225159798 LCSHRLRSINTBSA-PGMHBOJBSA-N 466.490 3.272 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225432309 WTUSHNMXWMQBIE-LEWJYISDSA-N 473.639 3.136 0 40 JGAB CN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225515857 LZUVHBYRKFVQAV-UHFFFAOYSA-N 496.983 3.376 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1N1C(=O)CCC1=O 225584022 WJGDKQMNGUPSGY-UHFFFAOYSA-N 478.939 3.321 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225687034 VISJBNZWLNPWRM-GOSISDBHSA-N 480.030 3.090 0 40 JGAB Cc1n[nH]c(SCCNC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)n1 226032023 IDNQQUAZBABJAK-UHFFFAOYSA-N 494.042 3.174 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(Br)cc2)cc1 226054471 GWRVTMFYUNKPMR-UHFFFAOYSA-N 483.384 3.204 0 40 JGAB O=C(CCCn1cccn1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257316905 VHMRKCUKCRFQJL-UHFFFAOYSA-N 489.016 3.253 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260767759 VHVKKEYUSOQSOD-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2)cc1 260908012 WFRIBKVHQFHUAX-FQEVSTJZSA-N 452.532 3.390 0 40 JGAB CCc1ccccc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 408623743 YUCLCDTXPKLSJB-UHFFFAOYSA-N 469.529 3.383 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659622 MIFJKGRDHJMHPR-PWDCEVBCSA-N 483.746 3.004 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408669976 WRHCQLKYLBVBBV-HCIHMXRSSA-N 480.904 3.456 0 40 JGAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 408714000 GDRQWESVABLSOL-UHFFFAOYSA-N 450.520 3.169 0 40 JGAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 409193570 GUQXPVXOJQJCAM-UHFFFAOYSA-N 487.803 3.152 0 40 JGAB CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(NC(=O)[C@H]2CCCO2)c1 516352179 JIAHJJSQGPNBRB-DNQXCXABSA-N 476.577 3.285 0 40 JGAB Cc1nc(CN2CC[C@@]3(CN(C(=O)Cc4ccc(F)cn4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106398 BCVLCXOKQQYNAY-BWKNWUBXSA-N 496.612 3.350 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccccc3F)CCO2)C1=O 643557701 VMXAJYFZNPMUCL-HHHXNRCGSA-N 484.568 3.456 0 40 JGAB CCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1 934237 YUJMXJOJBHAFMH-UHFFFAOYSA-N 469.523 3.054 0 40 JGAB Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 1328355 CGIRIMAQFCOUKP-UHFFFAOYSA-N 485.635 3.303 0 40 JGAB CCc1ccccc1NC(=O)[C@H](CCSC)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2095325 XKTBFECTGPHMMU-LMNJBCLMSA-N 468.623 3.300 0 40 JGAB biogenic Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)ccc1F 2659768 POPQZAZLTYINPS-UHFFFAOYSA-N 462.572 3.261 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1nccs1 3307474 BUGMUWFSSZXWPS-UHFFFAOYSA-N 457.961 3.157 0 40 JGAB COc1ccc(N(Cn2nnc3ccccc3c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 3315002 DDMVZSZUVYFTQJ-UHFFFAOYSA-N 456.911 3.307 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(Br)c(C)c1 3427335 RPQRVYGXJIZVPP-UHFFFAOYSA-N 468.373 3.365 0 40 JGAB COCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc2c1=O 3493935 WARJUZHSIFGYHX-UHFFFAOYSA-N 477.970 3.122 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(S)n2-c2cccc(C(F)(F)F)c2)c1)N1CCOCC1 6189220 ZINLRSJYDPEMAJ-UHFFFAOYSA-N 470.498 3.263 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCCCC2)cc1 6239842 KWAHZRFXUHEZHZ-DEOSSOPVSA-N 490.564 3.164 0 40 JGAB COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccc(Cl)c(Cl)c1 8437940 QYTVKBLSINXMEK-UHFFFAOYSA-N 466.325 3.066 0 40 JGAB O=C(CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1)NCC1CCCCC1 8853124 UDVQEBKEPNQYKJ-UHFFFAOYSA-N 453.612 3.228 0 40 JGAB COc1ccc(CCNC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1OC 8917461 UMURBSFSJRXQPZ-UHFFFAOYSA-N 489.981 3.402 0 40 JGAB CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1 8917474 KTHRYUDJDPXKKD-UHFFFAOYSA-N 451.961 3.469 0 40 JGAB O=C([C@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O)N1CCCCC1 9086601 AXSNSPRAIMKMCV-QFIPXVFZSA-N 473.529 3.130 0 40 JGAB Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1C 9263972 FUEFJTYCLOVIJR-UHFFFAOYSA-N 453.612 3.482 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)OCCN3C(=O)c4ccccc4C3=O)[nH]c(=O)c2c1C 9390455 BKMILEIGQZBNNA-ZDUSSCGKSA-N 471.560 3.063 0 40 JGAB O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391654 ATYZOYNAVOEBRG-RTWAWAEBSA-N 477.586 3.228 0 40 JGAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C)c(=O)n(-c2ccccc2)n1C 9392888 NKHZOOKFKKEICP-OAHLLOKOSA-N 468.608 3.385 0 40 JGAB CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@]12C(=O)Nc1ccc(Cl)cc12 9487846 BONBAPGFUAEHCC-QHCPKHFHSA-N 450.882 3.198 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)N1CCC(c2ccccc2)=N1 9666574 CBXPSSCBRUTTCN-NTCAYCPXSA-N 495.601 3.444 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1 9731342 KEOZSGFYLATVQS-UHFFFAOYSA-N 460.581 3.477 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nnc2-c2cccnc2)c(C)c1 9792477 LICNVCTWGOBKRJ-UHFFFAOYSA-N 486.605 3.177 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(C)c(C)c2)[C@H]2C=CS(=O)(=O)C2)cc1 9833848 LXSRYFJDMKBUNV-NRFANRHFSA-N 476.620 3.291 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)c2O1 9870635 SOPNRVYRLGYTGA-UHFFFAOYSA-N 494.979 3.327 0 40 JGAB CCC[C@@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 10094662 IOZLTCBWHVXUQF-FXAWDEMLSA-N 463.625 3.241 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 10323830 CTRRZHUQNJYBSN-UHFFFAOYSA-N 496.004 3.237 0 40 JGAB CN(CC(=O)NCc1ccc(COCC(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 11483462 AQLZCIKGBNQQEG-UHFFFAOYSA-N 464.893 3.356 0 40 JGAB C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 11777236 FSTXGCXSEFGNDY-LBPRGKRZSA-N 482.532 3.256 0 40 JGAB Cc1c(C)c2ccc(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O 11867029 BFHXQUSBMKFWAJ-NFQMXDRXSA-N 484.593 3.147 0 40 JGAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1 12389684 LAXKXJRVDYNLKN-UHFFFAOYSA-N 487.969 3.213 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnc2ccccc2n1 12548515 CQEHXWAFGCJHHX-UHFFFAOYSA-N 462.487 3.454 0 40 JGAB CN(C)C(=O)[C@H]1CCCN1c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 12733521 OSACRVQFTJZJKZ-MRXNPFEDSA-N 457.625 3.309 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCCOC(C)C 12888314 QWIJMNQOWODVLQ-DCLXLUIPSA-N 475.655 3.497 0 40 JGAB biogenic C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12923509 CMHGORVMQQXFFD-CYBMUJFWSA-N 467.378 3.297 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 13040782 JIGDORJZOLETNY-GOSISDBHSA-N 474.579 3.122 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13495699 ULQMLUQTISSOEU-QFIPXVFZSA-N 494.552 3.223 0 40 JGAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509021 JBQNJYOVOLGVNX-SANMLTNESA-N 487.560 3.285 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccccc1)S(C)(=O)=O 13685865 PKFFQTBVWCQQAE-NRFANRHFSA-N 455.536 3.393 0 40 JGAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1 13856392 FKSYBVNQNXWETQ-FQEVSTJZSA-N 473.595 3.089 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14138634 MXCQIEIRASFUIS-HXUWFJFHSA-N 495.649 3.450 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 14155893 RNTSLDUZXTYQFQ-UHFFFAOYSA-N 471.790 3.215 0 40 JGAB O=C([C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1)N1CCOCC1 14230219 XGVIJJULOOJYOY-HSZRJFAPSA-N 464.591 3.154 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 14248176 UWOJTNWFMHQTNM-UHFFFAOYSA-N 469.485 3.201 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccccc2Br)c(=O)[nH]c1=O 14653140 ZDNRVZSPXUNHHG-UHFFFAOYSA-N 461.316 3.121 0 40 JGAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)cc1 15905392 OGBTXWYUPRCYQA-PYAWMNFQSA-N 494.544 3.203 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 16022706 LWZOTDGORGUUQR-QGZVFWFLSA-N 456.564 3.226 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1OC 20005177 OUHQOOLNNOEVFN-AVRDEDQJSA-N 468.575 3.471 0 40 JGAB CC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 22044381 CIEMWDZQEXKOMP-GFCCVEGCSA-N 473.334 3.045 0 40 JGAB O=C(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 22766725 XGRYUQBVOCFFGG-NRFANRHFSA-N 463.559 3.374 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)N(CCN2CCOCC2)c2nc3c(Cl)cccc3s2)cc1 22998269 JNISYPDIWUTKCO-UHFFFAOYSA-N 494.038 3.397 0 40 JGAB COc1ccc(C[C@H](NC(=O)C2CCN(c3ccc4nncn4n3)CC2)c2ccc(OC)cc2)cc1 23082208 CTBAAZFKIQGZNC-DEOSSOPVSA-N 486.576 3.458 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)Nc1ccc2c(c1)OCO2 23109093 AABNOMONTPWOOF-UHFFFAOYSA-N 479.518 3.471 0 40 JGAB CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 23968532 SJZNOZFQBKDFAP-QHCPKHFHSA-N 492.645 3.355 0 40 JGAB O=C(c1cccs1)N1CCN([C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 25436485 UFRSBMQBFGVFLF-NRFANRHFSA-N 455.605 3.226 0 40 JGAB CCOC(=O)c1sc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc1C 27792836 IEDLZSCTOVZJDY-UHFFFAOYSA-N 464.975 3.349 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)N2CCCC2)c1 32907660 IEKPFXHRSQKOEX-HSZRJFAPSA-N 457.596 3.011 0 40 JGAB CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)nc2N)cc1 33302014 IGGYRICGAXCUTB-UHFFFAOYSA-N 457.987 3.434 0 40 JGAB O=C(CSc1nnc2n(C[C@H]3CCCO3)c(=O)c3sccc3n12)Nc1cccc(F)c1 35532452 MQVOGPWAKNPZEL-CQSZACIVSA-N 459.528 3.155 0 40 JGAB COc1ccc(-n2c(SCC(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)nc3ccccc32)cc1 35769659 SZNDUJCLXRVQIT-UHFFFAOYSA-N 495.649 3.185 0 40 JGAB COC(=O)c1ccccc1-n1c(=O)c2ccccc2n(Cc2nc(-c3ccc(C)cc3)no2)c1=O 38487331 CTDQDKNLWAPTMP-UHFFFAOYSA-N 468.469 3.346 0 40 JGAB O=C(C(=O)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)cn2)CC1)c1c[nH]c2ccccc12 44097238 YVBCWLZHCKMQDZ-UHFFFAOYSA-N 470.411 3.163 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)c(Br)c1 48986119 VNGXPINGPWWURT-UHFFFAOYSA-N 494.349 3.136 0 40 JGAB Cc1ccccc1Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 57015989 NPLKYZDPLXZMOC-UHFFFAOYSA-N 493.011 3.064 0 40 JGAB COCCn1c(NC(=O)c2ccc(Br)s2)c(NCc2ccccc2)c(O)nc1=O 62595022 RKXGVGWJMJNKKF-UHFFFAOYSA-N 479.356 3.284 0 40 JGAB CCOC(=O)c1oc2ccccc2c1CNC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC 62626196 YMZXHUQWSXIWAW-UHFFFAOYSA-N 475.523 3.190 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)nc12 65305253 NFRVQLCEWVUBIM-UHFFFAOYSA-N 479.606 3.010 0 40 JGAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc1Cl 72328726 RZMFMNOXDBANPC-UHFFFAOYSA-N 466.925 3.183 0 40 JGAB CC(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)cc1 100563927 AGBKKRDKYIVQRS-HXUWFJFHSA-N 456.340 3.106 0 40 JGAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)n2C 100845965 DWJUNUCRMWISST-ORFOSUJFSA-N 489.619 3.178 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102095733 JVAGYIIXPNPQPD-VISVJLQSSA-N 451.906 3.491 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 104233360 DMLCPFGJJZHVPH-OEMYIYORSA-N 495.576 3.048 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)C2=O)o1 107814573 NJRIKBHMPBDZST-ODLFYWEKSA-N 463.446 3.265 0 40 JGAB C[n+]1ccc(CC[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 195788950 PIWYGJBSSWIRSI-UHFFFAOYSA-N 471.212 3.224 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222903255 CDMUVGKANYYWLQ-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223099987 ISMIVCNJVIBYFP-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223212873 ALELNZQQYXAGDL-IBGZPJMESA-N 483.993 3.107 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224653673 FYINBPFSMRNHKJ-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225151800 LMKONQNQTSAAKY-JOCHJYFZSA-N 495.592 3.373 0 40 JGAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)cc1 225210746 OQESODITJUCFTE-XZOQPEGZSA-N 465.579 3.292 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 225432961 XSONRPNPYLQQHI-SFTDATJTSA-N 487.666 3.390 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225562259 YTBZGPDFVSVPBF-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225735876 ANTMJUCYEBVWEA-KRWDZBQOSA-N 461.584 3.408 0 40 JGAB COC(=O)C1=C(C)N=c2sc(=Cc3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 254385619 NQGDJFZCBOBKLK-DEOSSOPVSA-N 498.560 3.348 0 40 JGAB O=C1CO[C@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1Cc1ccccc1 257223901 DZKICIKZLHVFAN-MHZLTWQESA-N 458.562 3.355 0 40 JGAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC2(CC1)CO[C@@H]([C@@]1(C)CC[C@H](O)C(C)(C)O1)C2 257306412 SUEUEIRAPOCXTD-YRWQMTPXSA-N 488.625 3.408 0 40 JGAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CC3(CC(=O)O)CCCC3)C2)c2cnccc2n1 257338464 YXMSUHHCTKWZMH-VWLOTQADSA-N 454.571 3.153 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260764521 UKLXAOVZIAQTLS-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260797371 PIRQKBPNPPIONW-LJQANCHMSA-N 499.633 3.131 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408648928 YPAWGLGYCPGVQK-VRAFFPSXSA-N 474.488 3.404 0 40 JGAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1 408731596 NUWCMNMDQDZPNO-UHFFFAOYSA-N 466.559 3.008 0 40 JGAB Cc1c(C)n(C[C@@H](O)CN(CCCO)Cc2ccc(OCCN3CCOCC3)cc2)c2ccccc12 585273835 SCVQUQXLDCCBKT-SANMLTNESA-N 495.664 3.215 0 40 JGAB CC(C)CC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2cncn2)Cc2ccc(Cl)cc21 643565805 OCSNDOCOGJSUBO-UHFFFAOYSA-N 475.037 3.454 0 40 JGAB C[C@H](Cc1ccccc1F)NC(=O)Nc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 1670813819 WATJQLKINXHBNA-MRXNPFEDSA-N 458.538 3.426 0 40 JGAB CCOC(=O)c1cnc(C)c(NC(=O)N(CCO)Cc2cc(Br)ccc2F)c1 1675578820 PMGNNFDRVWXXTN-UHFFFAOYSA-N 454.296 3.495 0 40 JGAB COc1ccc(/C=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1OC 638126 OLLMQPYZKSGDMD-JJFYIABZSA-N 473.510 3.461 0 40 JGAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)C1=O 3402979 DVLYLMAXWMLFIC-FQRUVTKNSA-N 465.550 3.259 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(NC(C)=O)cc4)ccc(=O)n2C3)cc1 5437923 AIDSHHAZXLPOID-AZUAARDMSA-N 493.585 3.290 0 40 JGAB biogenic,in-vitro CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501387 ZJZZPYCPDXMKEU-OAQYLSRUSA-N 464.570 3.498 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8818866 RZKZXRMBTJMSGJ-VTJYGJQJSA-N 490.581 3.481 0 40 JGAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCN(c2ncccn2)CC1 9205352 XESSUYLNMUVPKT-UHFFFAOYSA-N 477.619 3.151 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 9227686 ODPBHKYGOYSQMF-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc2C1 9263645 HJYMIVKKSIIDAZ-UHFFFAOYSA-N 455.971 3.327 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccs1 9314376 KTQSHXRZHZRFGX-HXUWFJFHSA-N 493.651 3.332 0 40 JGAB O=c1cc(Cc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1 9382057 OJKPCEZEHKTNDF-UHFFFAOYSA-N 461.881 3.459 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1C 9461932 KNHJBBNXVNPEEX-INIZCTEOSA-N 476.551 3.021 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3=O)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9594512 WEIKRHRXWNRYMS-JOCHJYFZSA-N 497.935 3.495 0 40 JGAB CCOc1cccc2cc(C(=O)NCCn3nc(-c4ccc(Cl)cc4)ccc3=O)c(=O)oc12 9660964 AOOHEMPFJBXOAF-UHFFFAOYSA-N 465.893 3.499 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)ccc21 9667913 GWJCUUNXAZVTNA-UHFFFAOYSA-N 464.547 3.096 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCC(C)CC4)CC3)C2=O)cc1 9933874 VYBDTTVHOOGZMG-HSZRJFAPSA-N 455.599 3.329 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccco2)c1 9972803 XQGJUUPUERBPNT-SFTDATJTSA-N 465.458 3.048 0 40 JGAB CSc1nnc(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)o1 10434370 VXYOJVSQRXYNOG-UHFFFAOYSA-N 474.564 3.040 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(-c3ccccc3Cl)o2)n([C@@H]2CCS(=O)(=O)C2)n1 10713357 ZULDKOVZMSTWMC-CQSZACIVSA-N 477.926 3.260 0 40 JGAB CCOc1ccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1OC 11691793 JQZJLTKTIBWBKR-SQGPQFPESA-N 454.470 3.363 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C(F)(F)F)n2N)cc1 12565353 XTYKTPDUXWSWJA-KRWDZBQOSA-N 476.484 3.489 0 40 JGAB O=C(N[C@H]1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12621704 CVTLZFVIBBZPCM-IBGZPJMESA-N 492.594 3.351 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 12634591 NDEYUHBKFREHOK-GOSISDBHSA-N 473.595 3.347 0 40 JGAB C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)[nH]c(=O)c23)C1 12750670 AAMWWXKZTPQDMH-VIFPVBQESA-N 474.633 3.489 0 40 JGAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c(C)c3cc12 12888268 MLDOZQOSYCNWLI-FPOVZHCZSA-N 482.533 3.223 0 40 JGAB biogenic Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1C 12996055 DGYKIKFGBJTTDV-UHFFFAOYSA-N 460.430 3.159 0 40 JGAB CCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccc(F)cc4)cc3)nc2s1 13368154 KAZLOXZHSOWOSE-UHFFFAOYSA-N 454.483 3.449 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13501684 CONRQHIRIQAIFZ-NRFANRHFSA-N 476.574 3.276 0 40 JGAB O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O)Nc1ccc(F)cc1 13607559 XCQYZSADOGCKMG-UHFFFAOYSA-N 486.912 3.295 0 40 JGAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)s3)CC2=O)cc1 13944329 OZCGEBUWRBPNEF-CQSZACIVSA-N 484.534 3.345 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C[C@@H](C)O1 14252853 CTEKXSYCBPCHGZ-CALCHBBNSA-N 463.575 3.244 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NNc3nc(C)cc(C)n3)c3ccccc3C2=O)cc1 15210939 CKNLHGOWBAHWRM-STZFKDTASA-N 457.490 3.415 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1 15829871 WUQLCNVSNAKAGR-UHFFFAOYSA-N 467.570 3.046 0 40 JGAB COc1cccc(NC(=O)[C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 15974923 IIRKAWHGDVQVGC-HSZRJFAPSA-N 485.606 3.034 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)/C(=C\NCCCN2CCOCC2)c2ccccc2C1=O 19881358 JUAIGNQYCFBBHS-SILNSSARSA-N 455.942 3.188 0 40 JGAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 19932771 MFLDILZCJIPQDY-CQOQZXRMSA-N 463.688 3.145 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)cc2c1 20082381 XNXAZYSOQWRUJH-QPPBQGQZSA-N 461.614 3.452 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n([C@H](C)CCc2ccccc2)c1=O 20758013 GTPZVCBYYMPSOY-IQMFZBJNSA-N 460.534 3.161 0 40 JGAB biogenic CCOc1ccc([C@H](CNC(=O)N2CCN(Cc3ccccc3C)CC2)N2CCOCC2)cc1OC 22024822 ZRRQREJSGKXNOB-VWLOTQADSA-N 496.652 3.303 0 40 JGAB COc1cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1OC 23558784 KQCHIZKROVGUFO-NSHDSACASA-N 485.320 3.319 0 40 JGAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23968042 WWUQPAKIKCNNBZ-UHFFFAOYSA-N 455.518 3.166 0 40 JGAB CCOC(=O)c1c(C)oc2[nH]c(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc(=O)c12 24812680 HEXDZIMTTITRJG-UHFFFAOYSA-N 499.877 3.391 0 40 JGAB Cc1nc(SCc2noc(-c3ccc(Cl)cc3)n2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 29285096 LYSDPBZNYDPMKS-UHFFFAOYSA-N 472.958 3.450 0 40 JGAB CC(C)(C(=O)N1CCN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)CC1)c1ccccc1 29373926 OWHMCKVKVOIVBY-UHFFFAOYSA-N 455.609 3.318 0 40 JGAB Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 29796431 IQJCBERECLOKKI-NSHDSACASA-N 474.867 3.218 0 40 JGAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2)no1 29920160 SMSLHTIFYBOQCX-UHFFFAOYSA-N 474.970 3.395 0 40 JGAB COc1ccc([C@H](CNC(=O)CSc2nnnn2-c2ccc(C)cc2)N2CCCCC2)cc1 29990215 LYYDRCZXGJGTMQ-QFIPXVFZSA-N 466.611 3.415 0 40 JGAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 32646477 GCVMXXHWPZAWEF-LAUBAEHRSA-N 453.926 3.070 0 40 JGAB biogenic COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 32646478 GCVMXXHWPZAWEF-DYESRHJHSA-N 453.926 3.070 0 40 JGAB biogenic CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C)c3)nnc12 33292065 SOWMBSGCEROKHI-QGZVFWFLSA-N 492.605 3.388 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 33939977 VPXKMPZXTNBIBY-WLAHBLINSA-N 499.677 3.400 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CC1)Nc1ccc(F)cc1 35268846 JKPFXZSWTSUYDL-UHFFFAOYSA-N 472.467 3.474 0 40 JGAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)NC(=O)NC2CCCC2)CC1 36396377 BQAHYRZRXQQLEY-HNNXBMFYSA-N 494.518 3.202 0 40 JGAB COC(=O)c1c(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)[nH]c(C(C)=O)c1C 39984884 AXDHNDGWKPGIRT-UHFFFAOYSA-N 475.567 3.058 0 40 JGAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(Cn2nc(-c3ccc(F)cc3)oc2=O)C1 40149203 VRNYSSGTVUVJJJ-AWEZNQCLSA-N 476.306 3.108 0 40 JGAB C[C@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCC1 41155035 MVDPWQXFQZANKR-CQSZACIVSA-N 455.374 3.479 0 40 JGAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21 57426834 RMSZDFYLVKJMAZ-UHFFFAOYSA-N 463.559 3.330 0 40 JGAB C[C@H](NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)c1ccccc1 67197324 KAQQWKIPCSNRTL-AWEZNQCLSA-N 452.312 3.198 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4F)[C@H]3C2=O)cc1Cl 100036776 WEKSTXHKDAKTAB-DLBZAZTESA-N 494.708 3.482 0 40 JGAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222805105 WQFXICZIQJBWLQ-GOSISDBHSA-N 494.419 3.238 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1 223289171 PZQFJSSBRKBQQF-AREMUKBSSA-N 476.573 3.213 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 225259045 UYILYZOJXQZTLB-SJORKVTESA-N 499.416 3.491 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc4sncc4c3)CC2)c1 226078358 SLNLFKRFJZLCDP-UHFFFAOYSA-N 461.565 3.353 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257221335 DOOLNRJGOKWTMG-VWLOTQADSA-N 489.016 3.410 0 40 JGAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)O[C@@H]21 257247879 JAYXARJKGRIHCX-DLVWLYBMSA-N 487.641 3.182 0 40 JGAB CNC(=O)c1cnn([C@@H]2CCCN(C(=O)C3(C)CCN(CCc4ccccc4)CC3)CC2)c1 257278013 OAJWBMMDBGSLJO-HSZRJFAPSA-N 451.615 3.141 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1 408559937 NOZQFBQCJQCDRQ-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Cl)c1 408560041 ZQQJHYZKCRPNKF-UHFFFAOYSA-N 486.421 3.409 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(C(=O)OC)c1 408622974 XDKAMPYFEYAVKO-UHFFFAOYSA-N 482.514 3.337 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCC2 408625248 IPSFVUBLRXQVDU-CYBMUJFWSA-N 466.581 3.215 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408655566 DJJJOXYTKKLZAR-UHFFFAOYSA-N 484.505 3.187 0 40 JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662726 PGWVAYGKDMHQOJ-YJKZWKBDSA-N 489.366 3.071 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Br)c(Cl)c1 408702023 JOMLFZTYRZGRQN-UHFFFAOYSA-N 489.775 3.384 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1 408880189 GLKWMWFTWKHWSX-SQWSFHKJSA-N 497.960 3.171 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cccn1 585280315 MLCSNTMHLSBNBF-SANMLTNESA-N 485.556 3.142 0 40 JGAB CC(=O)N1CCCCCCCN(C(=O)CN2CCCC2=O)Cc2ccc(Cn3cccn3)cc21 643559692 BWPLSELFMIRBDF-UHFFFAOYSA-N 465.598 3.199 0 40 JGAB CSCC[C@@H](N)C(=O)N1CCC2(CCCCCc3ccccc3OCCN(C)C2=O)CC1 643560719 DHXQGLVMWDOKOH-OAQYLSRUSA-N 461.672 3.330 0 40 JGAB COCCOCC(=O)N1CCC2(CC1)Cc1ccccc1CN(Cc1ccc(C)cc1)C2=O 2056225638 WAVFOVCKMCIALT-UHFFFAOYSA-N 450.579 3.352 0 40 JGAB O=C(Nc1cccc(OC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1)c1ccccc1 990405 NGRJGWPWEFDUOF-UHFFFAOYSA-N 484.505 3.318 0 40 JGAB Cc1cc(C)c2cc(CN(CCCN3CCCC3=O)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 1335272 OTWBAJWPPUDFPJ-UHFFFAOYSA-N 485.581 3.487 0 40 JGAB O=C(Nc1ccc(C2=NCCN2)cc1)Nc1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 1691657 VXIUBJJSQYFWCA-UHFFFAOYSA-N 467.533 3.283 0 40 JGAB Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2125725 YDCGFDZYFBYGDW-NRFANRHFSA-N 484.549 3.338 0 40 JGAB biogenic CCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OCC 2368079 LRWBHLRJMSAXMS-CJLVFECKSA-N 463.559 3.227 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CC3)n2Cc2ccccc2)c1 2627228 OBUOPSZNKTYRHP-UHFFFAOYSA-N 499.662 3.395 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)CC1 3011600 ALQBYQPJOYOTGC-AEFFLSMTSA-N 481.475 3.466 0 40 JGAB O=C(C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCCC1 3228472 KVSWXEFJZHIUNI-JOCHJYFZSA-N 474.554 3.060 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)Cc2ccco2)cc1 3323426 AMLUBXQOBHZLHX-UHFFFAOYSA-N 462.955 3.491 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccnc2Cl)c1 3391640 BPXWMNFIFXPABP-UHFFFAOYSA-N 460.339 3.214 0 40 JGAB CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 6631363 HRARJEFQUPBZEW-UHFFFAOYSA-N 462.554 3.139 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)C1=O 8861997 USUPADPKJYOEOZ-SANMLTNESA-N 469.501 3.415 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)O 8877218 WWWHAORSCIZWGJ-ASSNKEHSSA-N 457.523 3.380 0 40 JGAB biogenic Cc1nc2ccc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cc2nc1C 8892919 IFSUARXLXIHDES-UHFFFAOYSA-N 451.486 3.387 0 40 JGAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NC[C@H]1CCCO1 8895606 NTMPXIUDBKWLLX-CRAIPNDOSA-N 452.536 3.439 0 40 JGAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1 8898147 JBJYJGXWFIOJFW-GOSISDBHSA-N 492.573 3.076 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O 9365025 RARARCMMHHXMFO-JOCHJYFZSA-N 482.591 3.322 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C1CCCCC1 9391631 KXYUFZAEVCHXCQ-PKOBYXMFSA-N 455.580 3.175 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCc1ccc(-c2ccc(Cl)cc2)o1 9459934 ABFAIHAXDOPRQE-DEOSSOPVSA-N 465.893 3.446 0 40 JGAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Nc1ccc(Cl)cc1F 9492096 VQGLRJJJAVMNAP-UHFFFAOYSA-N 496.992 3.151 0 40 JGAB C[C@H](Oc1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)n1C)C(=O)N1CCc2ccccc21 9579477 GGLBYZKBQUFBKX-IRXDYDNUSA-N 477.590 3.242 0 40 JGAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9670321 VSPDAOVLAOVFTH-UHFFFAOYSA-N 466.559 3.494 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NC(=O)Nc1ccc2c(c1)OCCO2 9684539 LDIAROAIWPJKKV-UHFFFAOYSA-N 462.487 3.245 0 40 JGAB CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1nonc1NC(C)=O 9877733 CAEWATWQLQUCGV-UHFFFAOYSA-N 470.540 3.161 0 40 JGAB Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(=O)n(-c2ccccc2)n1C 10381799 LSBRQBPRJFSESG-UHFFFAOYSA-N 474.970 3.175 0 40 JGAB COc1ccc(OC)c(-n2c(S[C@@H](C)C(C)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 10788030 SYIFPFZTJQPSJC-HNNXBMFYSA-N 490.607 3.271 0 40 JGAB Cc1sc(NC(=O)CCn2cnc3c(cnn3C)c2=O)nc1-c1ccc(Br)cc1 11237313 FDPMKGVNSJRPCL-UHFFFAOYSA-N 473.356 3.353 0 40 JGAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1)C(=O)NC(N)=O 11517872 QPEUNNXZYUOIKK-CQSZACIVSA-N 461.453 3.026 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N 12474260 GYVBOCKIWVWQSG-FQEVSTJZSA-N 497.552 3.116 0 40 JGAB COc1ccccc1[C@@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1nccn1C 12547431 LRLBEBAMZLWNBL-JOCHJYFZSA-N 450.514 3.326 0 40 JGAB C[C@H]1CCc2c(sc3nc(SCC(=O)NC[C@@H]4COc5ccccc5O4)nc(N)c23)C1 12557608 UJXROVVYHZYYNC-QWHCGFSZSA-N 456.593 3.447 0 40 JGAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(Cc2ccsc2)CC1 12624158 RNQQBYFMWUUDMC-UHFFFAOYSA-N 474.435 3.454 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccccc3)n1Cc1ccco1)C2=O 12632626 DLJOLSCKJBGLPR-UHFFFAOYSA-N 494.577 3.210 0 40 JGAB COc1ccc(CN(C)C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cc1F 12638049 HZPIBAWIYJTTMC-UHFFFAOYSA-N 489.548 3.141 0 40 JGAB COc1cc(C(=O)OCC(=O)N2CCC[C@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 12688941 HLBNJUOWAKFSHN-INIZCTEOSA-N 458.486 3.267 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(C)c1 12705665 IWIWTMJBUWQDMT-UHFFFAOYSA-N 472.524 3.446 0 40 JGAB CCCN(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12768172 ZZXHTNZEEQJLHD-UHFFFAOYSA-N 497.555 3.476 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 12772565 UBLGZVHSKCFCDB-UHFFFAOYSA-N 469.651 3.447 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3nn(C)c(=O)c4ccccc34)s2)c(C)c1 12880242 HVHBGOYRDOQMDX-UHFFFAOYSA-N 480.575 3.385 0 40 JGAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1cccc(OC)c1OC 12948432 XNEPFWWBYXAAKO-QFIPXVFZSA-N 479.537 3.156 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2CC=C(c3ccccc3)CC2)c(=O)[nH]c1=O 13038083 ASHNFRPGCGHCBH-UHFFFAOYSA-N 467.614 3.087 0 40 JGAB C[C@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 13146086 IBTNATYBOMNCHX-JXFKEZNVSA-N 473.422 3.438 0 40 JGAB O=C(COC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 13579035 AGDMRAXIRDIBST-UHFFFAOYSA-N 476.441 3.204 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1 15325985 UAZMRDCMJMRNFU-UHFFFAOYSA-N 493.029 3.380 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 15954328 IHPFWMUKTHBQSH-HRFSGMKKSA-N 484.593 3.093 0 40 JGAB biogenic C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(S(C)(=O)=O)cc1 16108641 DTIJZOXJWIRNFF-CQSZACIVSA-N 464.590 3.443 0 40 JGAB CS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(I)cc3)cc2)nn1 16975161 PXRMTFCYMJTCHJ-UHFFFAOYSA-N 479.299 3.404 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 20020824 NYWFPZZQMJUMSP-MRXNPFEDSA-N 450.557 3.038 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(C)cc1 20674510 GEAHXCFOSQTKPA-SFTDATJTSA-N 454.958 3.177 0 40 JGAB COc1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@H]2CCS(=O)(=O)C2)cc1 20728450 PNSUKSMFOHIJMQ-IBGZPJMESA-N 459.589 3.343 0 40 JGAB COc1ccc(Cn2nnnc2SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1 22019448 BYVJGONTTRMJRP-UHFFFAOYSA-N 455.935 3.187 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@@](C)(Cc4ccc5c(c4)OCO5)C3=O)c2)cs1 23957071 BYDYJCQQLHQHHP-DEOSSOPVSA-N 478.530 3.339 0 40 JGAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24137810 KKFKAGGTPQJFBX-UHFFFAOYSA-N 497.642 3.120 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1ccc(Br)cc1 24200612 IYKZQOHKLWMWHX-MRXNPFEDSA-N 487.306 3.020 0 40 JGAB C[C@@H]1CN(C(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C[C@@H](C)O1 24748186 WJUACVJEZUCKFB-HUUCEWRRSA-N 479.986 3.092 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1Cl 26117331 MCRIUUXPOZZCNU-UHFFFAOYSA-N 456.973 3.344 0 40 JGAB CCOc1ccc(-c2nc(Cn3cc(S(=O)(=O)N(CC)CC)ccc3=O)cs2)cc1OC 27439699 JNWHSMMKGRHNEG-UHFFFAOYSA-N 477.608 3.458 0 40 JGAB CCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1c(Cl)cccc1Cl 27563523 DPNHNXMJAVDSTH-UHFFFAOYSA-N 481.336 3.373 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)cc1 32615652 YSSNWSGINSHTKI-UHFFFAOYSA-N 491.573 3.394 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)c1 32721571 KIPYDRPFPUOQGE-IBGZPJMESA-N 457.577 3.353 0 40 JGAB CC(C)[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc2c(c1)OCCCO2 32889800 CANPTEKLLNUFGJ-JOCHJYFZSA-N 461.584 3.295 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)c1ccc(-n2ccnc2)cc1 32970938 AXGJROCRRJGGMU-GOSISDBHSA-N 467.595 3.214 0 40 JGAB Cc1c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(-c2ccccc2)n1C 34878974 VJPJMTQWXUMYAS-UHFFFAOYSA-N 473.499 3.264 0 40 JGAB O=C1Nc2ccccc2Sc2cc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)cc21 35327254 DFIHJUROCMTIQO-UHFFFAOYSA-N 459.593 3.415 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)CC1 35380183 LBQKRGWQIBLNQV-UHFFFAOYSA-N 492.617 3.098 0 40 JGAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 35682972 YRKYHJPMOKNRLD-INIZCTEOSA-N 467.576 3.153 0 40 JGAB COc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)cc2c1OCCO2 39975949 KPVYWLBNCLWZFI-WTOFFKHVSA-N 484.505 3.471 0 40 JGAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)Nc1ccc(Br)cc1F 45970178 UYRUCAZIYMIBMV-UHFFFAOYSA-N 466.336 3.384 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(C)c1 57428194 JDEANZCEEYZTJL-UHFFFAOYSA-N 463.515 3.257 0 40 JGAB CC(C)C[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O)N1CCOCC1 58325793 VGJOLQQEDVCLDI-REWPJTCUSA-N 453.583 3.013 0 40 JGAB O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NC1CCN(C2CC2)CC1 89779537 RKWJNYFHAIMLCL-UHFFFAOYSA-N 453.553 3.144 0 40 JGAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 95360796 RAPNRJNOKFGDBK-HVETUWLQSA-N 462.502 3.330 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 101467345 NZNCRDRGJZXKTG-DLQIGINHSA-N 488.540 3.498 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 103856063 ISLCBIFKGNHYLJ-JENIJYKNSA-N 496.566 3.418 0 40 JGAB O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@H]2C1 113737627 AGPIHNZOZNKRGT-ZDUSSCGKSA-N 455.914 3.339 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](C(=O)c1ccc(F)cc1)n1ccccc1=O)CC2 199403635 KXMJRKZMTFFIMQ-HSZRJFAPSA-N 450.466 3.014 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(C)c2cc1Cl 208169467 JRXKUVRBGCRRCI-LSDHHAIUSA-N 454.910 3.114 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222481952 FOPZVHCOVLQYQD-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1N1C(=O)CCC1=O 222581381 OTGAWLYMSZUSHI-UHFFFAOYSA-N 457.277 3.051 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1 222655901 SKJUIXRKWRAMQX-INIZCTEOSA-N 450.557 3.136 0 40 JGAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 222904233 PKJDVMSEJFCRKV-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223010983 OFDVJSPNXKQZQQ-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)s2)cc1 223084509 XTNNMSLDOWYKDC-UHFFFAOYSA-N 458.565 3.392 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1CCCN1CCOCC1 223220788 YRAYMVBVFZSQPQ-LOSJGSFVSA-N 484.714 3.146 0 40 JGAB CCCOc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 223483696 VWVQWUPZPPEYDP-UHFFFAOYSA-N 462.612 3.416 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224129324 ICUXNDVCUWYRAI-SFHVURJKSA-N 495.592 3.229 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224144925 UIIKAUUYXYGCSY-XMMPIXPASA-N 485.650 3.482 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224366081 MTBNLJXKUJVTFY-NRFANRHFSA-N 477.602 3.152 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)Oc3ccccc32)cc1 224514559 CKUUKYAUAPCRDK-QHCPKHFHSA-N 470.522 3.150 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224756286 VXFWUKQKZNLYIO-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CC(C)Oc1cccc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)c1 224910485 CURYVXBOYHTGBG-UHFFFAOYSA-N 452.548 3.354 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 224955626 DOCLTHWIEYUWPX-OAQYLSRUSA-N 459.568 3.314 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225021274 ZNOZNINVSKUGFO-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225182489 AUCUIYMIMWMVDP-JOCHJYFZSA-N 495.592 3.373 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCN(S(C)(=O)=O)c4cc(Cl)ccc4O3)s2)cc1 225408556 LVCCCSHKACRECQ-KRWDZBQOSA-N 494.982 3.423 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225707298 NTSGAYPCPBGAPR-NRFANRHFSA-N 489.638 3.102 0 40 JGAB CN(C)CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cn1 225919036 LSOHONJODJMKKB-UHFFFAOYSA-N 464.360 3.475 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 229917948 WBQSTAIPJKTBOG-PIXQIBFHSA-N 490.537 3.038 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230838 ZZEXGAKMCXGTQY-FLSMRUOLSA-N 486.524 3.005 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257308945 TYWCPUQMURAKRZ-AREMUKBSSA-N 486.634 3.235 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 260731174 DDHVZIMWNYXENO-JOCHJYFZSA-N 452.532 3.276 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260747514 OKCFUHDNFPABDC-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 408589441 FQOTVPXCPNSMDM-CYBMUJFWSA-N 456.948 3.452 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)c1 408667243 SCZZEXRLPKKPAU-ZOUOIUENSA-N 478.501 3.201 0 40 JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408670134 WSBVVGHUFGOCEE-YJKZWKBDSA-N 491.382 3.295 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 409162598 XMSFEPJNOCSHQN-JOCHJYFZSA-N 493.629 3.449 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 409349452 QDCSNWFJGFBMLV-UHFFFAOYSA-N 479.986 3.143 0 40 JGAB COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@]41C)[C@@H]32 1772592036 XNTNCSKBTFROEZ-UJUGZLSKSA-N 472.534 3.037 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1 645222 JQAVTLZSFDXPLP-UHFFFAOYSA-N 493.651 3.390 0 40 JGAB COCCNS(=O)(=O)c1cc(-c2nn3c(-c4ccncc4)nnc3c3ccccc23)ccc1C 2339021 HLDBCFWIXTVAGP-UHFFFAOYSA-N 474.546 3.240 0 40 JGAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(Br)cc1F 2664119 MSWQUBJYFJGWQK-QGZVFWFLSA-N 459.275 3.171 0 40 JGAB CCCCN(C(=O)Cc1coc2cc(OC)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3528555 LKBUSIOYWFSGNQ-UHFFFAOYSA-N 476.533 3.298 0 40 JGAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(C(N)=O)cc3)nc2C(=O)Nc2ccccc2)cc1 3772618 WSKKJRUWZUQRKZ-PNHLSOANSA-N 473.514 3.035 0 40 JGAB COc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1 4035274 UQIXGSKRFZROJO-UHFFFAOYSA-N 460.563 3.241 0 40 JGAB CCN(CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 6193169 HNZWLAGRCFFSJO-OAQYLSRUSA-N 460.644 3.124 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccccc3Cl)cc2c1 6196610 WDZBZFFIDPNKDE-UHFFFAOYSA-N 450.944 3.154 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@H]3SC2(C)C)cc1 8994079 QMTJKXRSGBLKIR-NFBKMPQASA-N 456.564 3.420 0 40 JGAB biogenic O=C(CSc1nccn1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9245164 QCACGVVHEUSXBA-UHFFFAOYSA-N 456.593 3.447 0 40 JGAB CCOc1ccc(NC(=O)c2ccc3c(c2)nnn3CC)cc1S(=O)(=O)N1CCCCC1 9245883 WTVFEKCXWHGSGL-UHFFFAOYSA-N 457.556 3.277 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c(=O)[nH]c1=O 9255484 MMCBSYPFESAHFM-UHFFFAOYSA-N 484.557 3.103 0 40 JGAB Cn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cc(Br)ccc1O 9295649 HWATVUVPVLBORP-UHFFFAOYSA-N 463.357 3.238 0 40 JGAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(C)c12 9393261 SASSMNAWVUFIRT-JZLCZTKTSA-N 489.619 3.178 0 40 JGAB CCc1ccccc1NC(=O)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 9459399 BFHHYNUEWHYPTR-SFHVURJKSA-N 457.596 3.102 0 40 JGAB Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccccc1F 9518092 SECZUIKMJJHIOG-UHFFFAOYSA-N 481.431 3.493 0 40 JGAB Cc1sc2nc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)[nH]c(=O)c2c1C 9590652 ZUAWBHFAPSLEQJ-UHFFFAOYSA-N 482.997 3.123 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1 9603176 QKUJDYXMOBRKEV-UHFFFAOYSA-N 469.453 3.324 0 40 JGAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)o1 9633778 BRVBPORQJZRKJG-ZDUSSCGKSA-N 480.543 3.330 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c1C 9666294 SLKNVMVRMSWFSH-OAQYLSRUSA-N 476.327 3.221 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 9713545 URXRPVXZTGCWLJ-UHFFFAOYSA-N 480.590 3.348 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)ccc1Cl 9818333 FWNJAMPQMYWIMN-UHFFFAOYSA-N 480.015 3.040 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1)c1ccco1 9861568 LRFCARQOUVLFDM-UHFFFAOYSA-N 479.558 3.167 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 9985400 ZMAXZKOBAKKYNW-UHFFFAOYSA-N 456.351 3.132 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 10441495 QMCYYCZOXIPRNP-QFIPXVFZSA-N 466.515 3.458 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)CN2CCCCCC2=O)cc1OC 11385022 BORGSNHRWLZXIM-LJQANCHMSA-N 499.589 3.389 0 40 JGAB Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c3ccccc3n2)cc1 11397605 CGTKWDVCJNACGB-SFHVURJKSA-N 452.532 3.013 0 40 JGAB O=C(CSc1nc2c(c(=O)n1CCc1ccccc1)SCC2)NCc1ccc2c(c1)OCO2 12140519 HWHMCLWLCLGCCA-UHFFFAOYSA-N 481.599 3.271 0 40 JGAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2-c1ccccc1F)c1ccccc1F 12375345 ABZVTXODHXNLNZ-LJQANCHMSA-N 482.390 3.313 0 40 JGAB CN(CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)S(=O)(=O)c1ccc(Cl)s1 12567601 PDNVVKUFSSDMLR-UHFFFAOYSA-N 487.028 3.107 0 40 JGAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12699726 RWEISUFRALRCIX-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12747667 ZKGMKXHEXNVUNR-DNBYOKIBSA-N 499.599 3.485 0 40 JGAB CCN(CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccccc1 12793514 AYCVWWLBGCIIAV-HXUWFJFHSA-N 459.612 3.129 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1=O 12825439 ULOSSPFKGPLYEX-BQFCYCMXSA-N 451.523 3.222 0 40 JGAB C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12929141 PDMXBGKFNHXLNS-INIZCTEOSA-N 479.549 3.110 0 40 JGAB COc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cs2)cc1OC 13038776 RMJMXUSAKDDUOH-UHFFFAOYSA-N 459.593 3.334 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccc(OC)cc1 13121552 ZMDAQJNURIWUIP-UHFFFAOYSA-N 471.568 3.313 0 40 JGAB Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 13149463 UEUWURWZUBTDGA-JLHYYAGUSA-N 470.323 3.442 0 40 JGAB COc1ccc([C@@H](CC(=O)NCCN2CCOCC2)Sc2nc(-c3ccc(F)cc3)n[nH]2)cc1 15441366 GCDUPCVJUOPWHZ-OAQYLSRUSA-N 485.585 3.291 0 40 JGAB CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O 16840186 HXLJVMNKTIKMKR-UHFFFAOYSA-N 482.556 3.274 0 40 JGAB O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 18160583 GVLWMSZCZWNVNK-UHFFFAOYSA-N 454.564 3.415 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 20081881 CXTQSKUKDQAQPU-XMMPIXPASA-N 488.592 3.337 0 40 JGAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20105909 HKFBTBGUKAQALD-OAQYLSRUSA-N 462.568 3.129 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 21010275 QMXFEPBADFTWPQ-GOSISDBHSA-N 461.565 3.453 0 40 JGAB Cc1nn(C)c(C)c1CNC(=O)c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1 21352121 SXENIAFDVQUAMJ-UHFFFAOYSA-N 459.535 3.328 0 40 JGAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C1=O 22515887 ZRCLNJVSDJSTPI-SANMLTNESA-N 482.556 3.234 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N[C@@H](CN1CCOCC1)c1ccccc1 23957004 PUBBPNXFBMZADM-QFIPXVFZSA-N 474.586 3.315 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1csc(-c2ccccc2)n1 24602261 FSZWRAKVBNQCMX-UHFFFAOYSA-N 486.619 3.063 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1OC 28208986 ZTEJCHVPUNULOV-UHFFFAOYSA-N 476.576 3.216 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640168 FTYPJZUYRLYNFF-MOPGFXCFSA-N 477.995 3.256 0 40 JGAB Cc1ccn2c(=O)cc(COC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc2c1 32666368 XMDKSGVBULHEDY-UHFFFAOYSA-N 463.515 3.185 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2c3c(nn2-c2ccccc2)CCCC3)cc1 32814953 ZCHVSNPUPRSKJR-UHFFFAOYSA-N 469.563 3.237 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)c(OC)c1 32943423 VHGRPRMPNCCUOH-INIZCTEOSA-N 491.562 3.315 0 40 JGAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 33937021 HFVFERHFAYPVFZ-IRLDBZIGSA-N 494.596 3.361 0 40 JGAB CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34878627 USCRLDHZABIYFA-UHFFFAOYSA-N 473.542 3.372 0 40 JGAB 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JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522544 APTMWCXMATYRQB-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)s1 225642722 BXAHBBNPOWHZIN-UHFFFAOYSA-N 456.600 3.253 0 40 JGAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1 257258832 KVSUDQZYZWNJIR-HXUWFJFHSA-N 458.914 3.344 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)c1 260899663 PIBQBSCZMOKLMD-GFCCVEGCSA-N 462.446 3.396 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)c1 408656568 FQESQNROTMQNCE-IPHXSNPTSA-N 450.491 3.416 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1 408862501 KNOCHOTWNAIDQN-SRKIZSPNSA-N 469.994 3.407 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OCC(=O)O 409157119 VLZVNDVDMQFEDH-LICLKQGHSA-N 456.476 3.142 0 40 JGAB COC(=O)COc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC 409392789 NQWUYGISHPIPSU-NVMNQCDNSA-N 458.923 3.288 0 40 JGAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCc2nnc3ccccn23)c2ccccc21 575443196 KXIQAOFXEJKMJL-HXUWFJFHSA-N 476.581 3.406 0 40 JGAB CSCC[C@H](N)C(=O)N1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643556760 PUYFBFBOWTYMPL-KRWDZBQOSA-N 494.013 3.389 0 40 JGAB O=C1c2cccnc2Nc2ccccc2OCCCCCCN1CC(=O)N1CCC[C@@H]1CO 643585178 RTAQUUZUQBANRN-LJQANCHMSA-N 452.555 3.204 0 40 JGAB COc1ncccc1CN1CC[C@H]2CC(=O)N(CC3CC3)C[C@H](O)C(C)(C)COCCC[C@H]2C1 1534604530 VSKZUHLCQZFHSP-FIXSFTCYSA-N 473.658 3.355 0 40 JGAB CC(C)(C)N1C[C@H](NC(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1=O 1565524278 DTLYYAXCDKFTHJ-MRXNPFEDSA-N 450.491 3.060 0 40 JGAB COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1 630849 JNZDRZUQJHGESK-UHFFFAOYSA-N 483.565 3.275 0 40 JGAB CCOC(=O)CN1C(=O)[C@@H](Sc2nc(-c3ccccc3OC)n[nH]2)CCc2ccccc21 684932 PPPUPIFWFMOYCC-IBGZPJMESA-N 452.536 3.484 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O 1008660 PQUQPAJUTBIGJI-WQRHYEAKSA-N 450.520 3.169 0 40 JGAB O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1CCN(C(=O)c2ccco2)CC1 1328691 SYVIAJASDSMLQY-UHFFFAOYSA-N 478.530 3.472 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccco2)CC1 1382505 VGJCOOVBBVTUKC-QHCPKHFHSA-N 490.564 3.083 0 40 JGAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)c3[nH]c(C)c(C(=O)OCC)c3C)cc2C1=O 2616933 WESOHKNHJUJAPB-UHFFFAOYSA-N 454.479 3.244 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCc2ccccc21 3332722 JCCALTPWBCYQLC-INIZCTEOSA-N 476.982 3.262 0 40 JGAB CC(=O)OC[C@@H]1O[C@@H](Sc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4353120 LSNHGJLDZWNVLR-FGQYTZQDSA-N 490.530 3.015 0 40 JGAB COc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6135723 BWMMDAAAXZBBKE-UHFFFAOYSA-N 468.579 3.416 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCC3)cc2c1 6196743 YRDZVCCSECHTPI-NRFANRHFSA-N 452.559 3.037 0 40 JGAB CCOc1ccc(CN(C(=O)c2nc(SC)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8614289 IQFVFAAJLSTXIP-AWEZNQCLSA-N 455.989 3.080 0 40 JGAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccnc1 8886748 FUEJURUENAGVEU-FUHWJXTLSA-N 497.625 3.469 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3CCCO)c2C)no1 8942740 UXPMSBFTSZEZAJ-UHFFFAOYSA-N 452.536 3.458 0 40 JGAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC)CC2 9033921 XMNAEFYCUXQAQH-HNNXBMFYSA-N 497.573 3.202 0 40 JGAB biogenic COc1ccccc1-n1c(C)nnc1SCC(=O)OCc1cc(=O)oc2cc(NC(C)=O)ccc12 9120397 CLMKVANEZSGMTD-UHFFFAOYSA-N 494.529 3.485 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCCC1 9129981 IGJPUXPOBKVMGV-QGZVFWFLSA-N 454.552 3.156 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc(C)c1C 9363971 VYMNXPGZJQSURF-UHFFFAOYSA-N 498.623 3.077 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 9493066 DAOUCASSZKFXTQ-UHFFFAOYSA-N 486.468 3.148 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc12 9580925 RAVWLGMGIHHBJX-UHFFFAOYSA-N 452.627 3.270 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 9663658 QHMOVGCCGNURNX-BZQUYTCOSA-N 483.521 3.008 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1 9668508 HMGPNNHIQVODKU-KRWDZBQOSA-N 459.568 3.026 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)NCc1cccs1 9669813 KFRKLYQGVWQDGZ-UHFFFAOYSA-N 451.595 3.472 0 40 JGAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(Cl)ccc3OC)nc1=O)CCC2 9745483 DUTKBKCFDFRKBC-UHFFFAOYSA-N 465.019 3.467 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C 9749440 ADVPIMJJYLOPET-LJQANCHMSA-N 473.595 3.000 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C 9783315 ASNWYSUSXHEAQM-QGZVFWFLSA-N 474.970 3.438 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9789734 MFVROJSDYXATQC-HHHXNRCGSA-N 470.529 3.412 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C[C@H]1CCCO1)c1nc2ccccc2s1 9793766 NTRXABSWLGBAMJ-GOSISDBHSA-N 487.603 3.143 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)NC(C)C)n2-c2ccccc2F)cc1 9983409 ZJBWGZBCSCMPJL-UHFFFAOYSA-N 473.530 3.320 0 40 JGAB O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCCCN1CCOCC1 10274472 WZLWEYOVUZVDGD-UHFFFAOYSA-N 497.459 3.220 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccccc2)cc1C 10301545 BXSAHXTWAFOTSF-UHFFFAOYSA-N 453.564 3.296 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 10441542 BOIPGTINCCTMBJ-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 11027643 DYWPHBDPRKKCKJ-IBGZPJMESA-N 460.552 3.444 0 40 JGAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccc2c(c1)OCO2 12140723 FFQBUVLJRHRJLZ-UHFFFAOYSA-N 455.426 3.266 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)ccc21 12568961 LBLFKJOQRPOPJE-SANMLTNESA-N 491.569 3.202 0 40 JGAB O=C(CSc1ncccc1C(=O)NCCOc1ccccc1F)Nc1ccc2c(c1)OCO2 12587138 DKAXBNHWTAHLDQ-UHFFFAOYSA-N 469.494 3.489 0 40 JGAB C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1nc(-c2ccccc2)cs1 12782158 XORSJWDMGYWAGW-HNNXBMFYSA-N 451.504 3.496 0 40 JGAB O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 12798296 WPPWBGDARPARLF-HSZRJFAPSA-N 498.532 3.383 0 40 JGAB COc1cc(OC)c2[nH]c(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc2c1 12799687 PFVQUMSCHBCFGC-UHFFFAOYSA-N 481.933 3.124 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1 13039406 QQASAXRSPNDPHB-UHFFFAOYSA-N 481.574 3.467 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 13112747 IODOEXWPAOHGRD-GOSISDBHSA-N 450.944 3.290 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cnccn1 13137894 IOKOJCCNQMLYSR-UHFFFAOYSA-N 458.462 3.235 0 40 JGAB CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2nccs2)cc1 13501811 BLECYCKNWWRUSM-OAQYLSRUSA-N 490.626 3.392 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCCN(C)C)S(=O)(=O)c1ccc(Cl)cc1 13649035 BNSIFWAEQOAGFM-UHFFFAOYSA-N 453.992 3.002 0 40 JGAB COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)Nc3nccs3)C(=O)[C@@H]1C2 13735821 WQHZQOSNDBPRGP-INIZCTEOSA-N 458.540 3.048 0 40 JGAB Cc1cc(C)c2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 13783266 IGKOFIJXBPFLGY-LJQANCHMSA-N 476.982 3.405 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccc(O)cc3)cc2)cc1 14093539 URAQCPLGOCCFRQ-UHFFFAOYSA-N 476.518 3.360 0 40 JGAB CCN(C(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 14142346 UATNXXFFQCVUBL-SFHVURJKSA-N 455.532 3.183 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nc(C)cs1 15019643 BKESKVOAHYRMQN-UHFFFAOYSA-N 480.641 3.068 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)cc1 15859256 WWYNZZIMMKVZDO-UHFFFAOYSA-N 462.579 3.324 0 40 JGAB CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1cc(C)ccc1OC 16678287 YDTASHQBODITNZ-UHFFFAOYSA-N 480.030 3.325 0 40 JGAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@@H]1CCCc2ccccc21 18935244 FXLLLIZDUMDRQI-JOCHJYFZSA-N 478.014 3.309 0 40 JGAB CCN(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1 20014634 AZXQQADNUNNKIE-CQSZACIVSA-N 485.400 3.354 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1OC 20017430 WENYZIHKSPTXTO-MRXNPFEDSA-N 482.986 3.083 0 40 JGAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308191 IKEFBLHLWRITMQ-JOCHJYFZSA-N 484.936 3.341 0 40 JGAB O=C(CCc1c[nH]c2ccccc12)NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 20716526 FJCOQCOLONQGQI-QGZVFWFLSA-N 452.942 3.039 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)o2)c(OC)c1 21572496 OKDYDIJQPNMRHL-ZDUSSCGKSA-N 492.579 3.123 0 40 JGAB COc1cc(CN(C(=S)NC(=O)c2ccccc2OC)C2CCCCC2)ccc1OCC(N)=O 22743169 RPMNTOIKMIAKPK-UHFFFAOYSA-N 485.606 3.418 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@H](c2ccccc2)c2cccs2)CC1)Nc1ccc(F)cc1 22792168 RCNHLWFLNJIWSX-RUZDIDTESA-N 466.582 3.349 0 40 JGAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CCOc2ccccc2Cl)CC1 22798795 QEJHSAQLWOIGSE-HNNXBMFYSA-N 477.030 3.013 0 40 JGAB COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc2c1 22997537 MGINTBKSAIQKEI-UHFFFAOYSA-N 469.563 3.445 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1 23657459 IFDWOHYTPKCVPF-HZPDHXFCSA-N 454.552 3.137 0 40 JGAB O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609780 ZALZZEQHJCHLHQ-UHFFFAOYSA-N 450.601 3.417 0 40 JGAB CN(CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 24904839 YTEXVNADQHINSM-UHFFFAOYSA-N 458.561 3.373 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1 30173906 GNAQJAVKONFJLB-OAQYLSRUSA-N 473.595 3.409 0 40 JGAB COc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30862538 RLPIDEQOMRXKRB-HSZRJFAPSA-N 458.624 3.419 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N1CCC[C@@H]1c1cccs1 32759632 PAHWKSAFUZYTQW-HYBUGGRVSA-N 463.607 3.387 0 40 JGAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1 32788251 KQPKSQQOKGMNTE-UHFFFAOYSA-N 453.506 3.004 0 40 JGAB Cc1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)c(Cl)c1 32901256 WZTFDMKHKCAZDM-UHFFFAOYSA-N 461.009 3.156 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 32983638 SOMGZEZHNNPYSH-QUCCMNQESA-N 455.605 3.389 0 40 JGAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 34389257 DPWAJXDWGSQAJN-UYCVCSCRSA-N 472.328 3.433 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 35268009 FZCKVMNMHIWXGR-SFHVURJKSA-N 483.556 3.149 0 40 JGAB CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985440 HZGRUCKHWSBCMQ-UHFFFAOYSA-N 470.422 3.348 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2nc(-c3cccs3)oc2C)cc1C 40039262 YTTJEIIYAZANKC-VQIMIIECSA-N 476.576 3.196 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3F)c2=O)cc1 57426589 KZNUTPNWPWBJQP-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 58176698 RDODMCGTUMJZGY-UHFFFAOYSA-N 466.513 3.406 0 40 JGAB 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3.022 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 408629935 KRDZBRQGNZEKJV-UHFFFAOYSA-N 488.393 3.164 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408663635 AUJNQOHQCOYPJG-ZDUSSCGKSA-N 494.331 3.067 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 408680239 QGEMGLWFQALGSC-UHFFFAOYSA-N 482.942 3.098 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCCn1ccnc1C 585272187 LUORGJXCSQAIGP-MHZLTWQESA-N 499.583 3.451 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3CCC(CO)CC3)c2C1 643576178 SCDHMZGPAPIXQV-UHFFFAOYSA-N 459.631 3.058 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1C 922791 IHIDURRZPRJYTE-UHFFFAOYSA-N 491.679 3.379 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2276824 LCOLREGGAXYJLO-LJJBLSSYSA-N 490.581 3.318 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(N)=O)n2-c1ccc(OC)cc1 6153487 UXBCXLRSWXQDTE-AWEZNQCLSA-N 462.597 3.031 0 40 JGAB 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O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16021336 CDNVVDHSNSMDGL-ANARSLNQSA-N 494.526 3.470 0 40 JGAB CCOC(=O)CNc1ccccc1[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)OCC 16682811 NALQJFZPYZQKOV-VWLOTQADSA-N 456.539 3.189 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 16955154 YBPMNURIBNAHQB-UHFFFAOYSA-N 450.944 3.002 0 40 JGAB CCN(c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1)S(C)(=O)=O 20030558 IEUYDHHDMBQPFP-UHFFFAOYSA-N 462.549 3.491 0 40 JGAB O=C(O)c1ccc(CNC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 20152036 YVCINECSZVYXCM-UHFFFAOYSA-N 474.707 3.447 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)CC1 20889403 XGEJDYBMWRAVLL-UHFFFAOYSA-N 491.997 3.396 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1 22784477 BQCRMBCYXRVEJR-VWLOTQADSA-N 450.608 3.227 0 40 JGAB CCc1nc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(CC)CC4)cc3)cc2nc1CC 23292952 WCWSDFULNKWTIR-UHFFFAOYSA-N 481.622 3.333 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)sc(C)c1C 25387639 VTNNYAKXXIWEIV-UHFFFAOYSA-N 493.651 3.103 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc3cn[nH]c3c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 25791462 UPTWFDOVXVPNQP-IBGZPJMESA-N 454.870 3.244 0 40 JGAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1 31636996 CFOWWWSOQDXJTO-VWLOTQADSA-N 482.606 3.429 0 40 JGAB CCc1ccc([C@H](NC(=O)COC(=O)c2ccccc2OCC(N)=O)c2cccc(F)c2)cc1 31686190 GEGVYQWSPUFEHN-VWLOTQADSA-N 464.493 3.315 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)CC2)n1 35269222 CDMDZRSNJFIPSE-GOSISDBHSA-N 483.619 3.171 0 40 JGAB CN(C)S(=O)(=O)c1ccc2oc(COc3ccc(C(=O)N4COCC4(C)C)cc3)cc2c1 36359028 OFYFCJZVWFQCJN-UHFFFAOYSA-N 458.536 3.471 0 40 JGAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(Cl)c4)c3=O)n2)cc1OC 38486647 OUNRIPANLLPNPR-UHFFFAOYSA-N 493.911 3.195 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)c(OC)c1 57492451 LKTAZDGSIYAGJU-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc1 67208580 RXAYONHCEVGYSW-UHFFFAOYSA-N 453.458 3.137 0 40 JGAB COc1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(OC)cc1NC(=O)c1ccccc1 102936801 PRULCHLIOOKDMZ-RYQLBKOJSA-N 477.517 3.234 0 40 JGAB COc1ccc(N2C(=O)C[C@H](SC(=S)N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 215761347 FVIRNAZDCCUBMD-NRFANRHFSA-N 483.615 3.370 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223253524 NZMUDAIQIRJKLA-LJQANCHMSA-N 491.629 3.488 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223566843 WWLRDKAEDLHPMU-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223578956 PAKBUIYCWHZRBR-QHCPKHFHSA-N 489.638 3.185 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(N4CCCC4=O)c(C)c3)s2)c1 223673424 VUHGUPJOXTUSLE-UHFFFAOYSA-N 471.564 3.335 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224195922 QLVCKTCOADTFCG-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCCN1CCc2ccccc21)c1ccc(F)c(F)c1 224214416 YNAIGHUCEKYPKB-UHFFFAOYSA-N 451.539 3.080 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1N1C(=O)CCC1=O 224295211 GLLWOUHVNLSJHR-UHFFFAOYSA-N 453.314 3.220 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)c1 224679103 FHLSIZRRSPVSIK-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2CN2CCCCC2)Oc2ccc(Cl)cc21 224838033 GYEYVQGDFKKTEY-QFIPXVFZSA-N 478.014 3.169 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224958091 QZIAHJFRDAIBJK-QHCPKHFHSA-N 491.629 3.214 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225424748 PBHZZUFCBJZLEU-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CCSc1nnc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 225562535 NHCFKWXRBKVBGZ-UHFFFAOYSA-N 465.022 3.497 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 225580813 YYQYAYZPYWKMPF-IBGZPJMESA-N 477.602 3.150 0 40 JGAB COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCCN3CCOCC3)CCCO2)cc1 257269463 MQAZKQALKIVFBD-AREMUKBSSA-N 456.558 3.432 0 40 JGAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(Cl)c2)C1)N1CCOCC1 257277863 NZVSHHBIFKSGGJ-DEOSSOPVSA-N 493.025 3.439 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 408587857 CKYQOEFQIWDQTC-UHFFFAOYSA-N 456.948 3.453 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 408619485 IOPYZQJZULBDFP-UHFFFAOYSA-N 464.950 3.073 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cc(Cl)ccc1Cl 408652717 GYTASJXJQVYLQS-LLVKDONJSA-N 484.723 3.322 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCCC1 408693100 HDSUJWVHFVKGJP-UHFFFAOYSA-N 463.987 3.096 0 40 JGAB O=C(CN(C[C@H]1CCCO1)C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)N1CCCC1 622401209 NDEWSEHXOLKSFP-MRXNPFEDSA-N 451.354 3.423 0 40 JGAB Cc1cc(C)n(CC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n1 643561359 HBVKDNULUMTEIS-SANMLTNESA-N 452.599 3.373 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 641845 RPUSTWRCUKSSNI-WNPPMXKSSA-N 493.585 3.000 0 40 JGAB CC(C)[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1C(=O)c2ccccc2C1=O 958062 ZTCZTWXSHXZPTC-OAQYLSRUSA-N 478.530 3.142 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1OC 2992458 IAVAQUIOYGOYHX-FNGUVFISSA-N 468.962 3.460 0 40 JGAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(I)cc1 3436680 XREKMAIHJOUPJO-KRXBUXKQSA-N 451.216 3.215 0 40 JGAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 3838706 IXBDOEPVGCSZRH-ZTCOLXNVSA-N 451.615 3.436 0 40 JGAB biogenic,in-vitro O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 4354180 PRCZGQCBEJLEHF-QPPBQGQZSA-N 479.508 3.218 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 4354361 JJVQMHLXTNONAJ-NRFANRHFSA-N 488.541 3.127 0 40 JGAB CCOC(=O)[C@H]1c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 5328362 KFOSCNCDHCQHRR-VUVCYMEASA-N 470.474 3.023 0 40 JGAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)c1 6195221 BHLMCDZDVMBZAC-OAQYLSRUSA-N 484.574 3.383 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)s2)cs1 8901534 GTNUMTKYCCTBJO-UHFFFAOYSA-N 485.620 3.364 0 40 JGAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C2=O 8965561 MBCILRJYEBGXEA-WXTAPIANSA-N 462.550 3.098 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9118346 SSFBJDRAVZAQKA-UHFFFAOYSA-N 450.564 3.484 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 9183913 YIEJBIQPXZAMHC-HSZRJFAPSA-N 455.580 3.240 0 40 JGAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCO)cc(Br)c1O 9243476 WYIZQPFEEZMKSF-IBGZPJMESA-N 488.338 3.413 0 40 JGAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)ccc2c1 9258023 OFZPZTPPJTUVAF-MHZLTWQESA-N 489.528 3.045 0 40 JGAB COc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1OC 9394818 RVIRETLQKYYKTL-LJQANCHMSA-N 497.617 3.476 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc(C)c1C 9403519 NZBHEQHBSUFXDG-UHFFFAOYSA-N 494.591 3.122 0 40 JGAB COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1 9409470 LQVOOHHOMTXLQP-UHFFFAOYSA-N 473.576 3.101 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1 9507383 QULDXYFBBNVZCD-FQEVSTJZSA-N 468.044 3.089 0 40 JGAB O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccccc1 9518607 GCVQYZWHOBQAOB-UHFFFAOYSA-N 450.442 3.427 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cccs2)ccc1C 9576385 KHIDLXJESBZEHB-UHFFFAOYSA-N 489.575 3.486 0 40 JGAB C[C@]1(CSc2ccccc2C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)NC1=O 9614007 QNZRKNWQXXLUDC-RUZDIDTESA-N 466.607 3.293 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)s1 9633698 KVJRSQNKOCQDKS-GOSISDBHSA-N 466.563 3.238 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 9835026 RPFLDLHPBDVHCE-NTEUORMPSA-N 455.580 3.237 0 40 JGAB CCC[C@H](NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 10094656 IOZLTCBWHVXUQF-XLIONFOSSA-N 463.625 3.241 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1 10314876 UHKNCVLZSBLXOI-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)c2c1 10897729 XTVHFHWNLNMZHQ-UHFFFAOYSA-N 493.589 3.429 0 40 JGAB COc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1C 11025670 CPICRQNZWUADAA-UHFFFAOYSA-N 454.552 3.406 0 40 JGAB O=C(O)C[C@@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12480980 YXFDKHISBMNSPB-CWBXHPNXSA-N 467.585 3.410 0 40 JGAB biogenic,in-vitro CC[C@]1(C)NC(=O)N(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)C1=O 12548178 PKTQWGGAFKKJGE-QHCPKHFHSA-N 451.552 3.123 0 40 JGAB CCn1c(CN(C)CCOc2ccccc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12551222 TWDJMEZREGTJNY-UHFFFAOYSA-N 493.029 3.241 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCCO4)CC2)cc1 12601415 QNRWQMIYZGSMRZ-XMMPIXPASA-N 492.620 3.076 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)CCCn3cnc4c(C)cccc4c3=O)ccc21 12638312 QASPYOIZAXTKLU-QGZVFWFLSA-N 461.518 3.209 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12794308 IGGPPEMXFCADLB-UHFFFAOYSA-N 466.625 3.124 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Oc1ccc(I)cc1 12799500 ZNZUDYIHMHBJMN-ZDUSSCGKSA-N 488.347 3.256 0 40 JGAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cc12 12868319 PDWCCPGLNSQMFG-UHFFFAOYSA-N 472.514 3.109 0 40 JGAB CC(C)(CNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N1CCOCC1 12901733 GEVAIXLQIBTPET-UHFFFAOYSA-N 483.012 3.258 0 40 JGAB O=C(CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Cl)cc1 12922024 TYGZNYHCYBOPPK-UHFFFAOYSA-N 468.000 3.435 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 12938711 IOHFTVNGYYGWJU-DOTOQJQBSA-N 458.356 3.422 0 40 JGAB CC(=O)O[C@H](C(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1)c1ccccc1 13084279 IENYATSQBHVLJW-FQEVSTJZSA-N 471.560 3.375 0 40 JGAB 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COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607287 MSWZLGNKVRBADC-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1sccc1S(=O)(=O)N1CCCC1 25807111 SFSNNDDJASZTSS-UHFFFAOYSA-N 459.545 3.485 0 40 JGAB COc1ccc([C@H](CNC(=O)CCc2nc(-c3ccc(F)cc3)no2)N2CCOCC2)cc1 27670766 BUKGPFVECCJVTM-NRFANRHFSA-N 454.502 3.007 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 30861149 JVAOFDNBKLILAB-GFCCVEGCSA-N 461.367 3.482 0 40 JGAB CN(C)CCCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32106304 BDYRAPUHJKVGRK-VWLOTQADSA-N 450.583 3.442 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640313 BVHFBMFIZPVABG-LEWJYISDSA-N 471.604 3.220 0 40 JGAB COc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)cc1OC 32855817 WZVVMFHMSPXKFM-UHFFFAOYSA-N 476.551 3.186 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)(C)C)c([N+](=O)[O-])c3)C2=O)o1 33721355 FCUNOCVCICSYLL-ZSOIEALJSA-N 473.438 3.253 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1 40388799 RHCVXDVIOGELJK-MAUKXSAKSA-N 481.553 3.028 0 40 JGAB CC1CCN([C@H](CNC(=O)c2nc(N3CCOCC3)ncc2Cl)c2cccs2)CC1 48326529 JUDXMVBIENKLDU-QGZVFWFLSA-N 450.008 3.231 0 40 JGAB COc1ccc(CNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)c(Cl)c2)cc1 51316629 UQZXHBQUWSOHNW-UHFFFAOYSA-N 485.953 3.188 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(C)ccc2C)c(=O)c2sccc21 57492537 BWZYKEIJYKUEKK-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB CCn1c(CN(Cc2ccccc2F)C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 58172491 FVXYRQWQDYTZKI-UHFFFAOYSA-N 472.586 3.381 0 40 JGAB Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 85641867 YIASWWVGUMPIHA-UHFFFAOYSA-N 457.499 3.130 0 40 JGAB COc1ccc(/C=C2/N=C(SCc3nc(N)nc(N)n3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 97997947 AAOZYQROBGNCTC-MHWRWJLKSA-N 499.503 3.323 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100788196 KEJXYMQLJYZAFQ-XWDJFTLGSA-N 480.568 3.333 0 40 JGAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21 101076023 QXJCLJRQEOEYMA-PLOUGOBLSA-N 480.362 3.497 0 40 JGAB COC(=O)c1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cccc(Br)c3)C2=O)cc1 101159984 WZQKRFGPUZJEGP-INIZCTEOSA-N 477.336 3.240 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 103527464 AHCFMHQXOHBPPB-UAFMIMERSA-N 480.318 3.055 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223078715 MOIZJZHKHHWEAY-NRFANRHFSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223140711 SFBJGOGKBRJPOR-FQEVSTJZSA-N 455.942 3.270 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223297326 FWIJYNFTRPQVLJ-LJQANCHMSA-N 486.421 3.313 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223496090 MSHCHYKHVINLGI-QHCPKHFHSA-N 473.639 3.137 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 223650874 LPOBLWQCJPRHAX-UHFFFAOYSA-N 473.639 3.037 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225438583 GJQMBDIBSWFTHD-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB Nc1nc(N)c2c(n1)O[C@]1(CCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)CC1)C2 257277310 NXKMFSQGEHJZJS-VWLOTQADSA-N 459.506 3.006 0 40 JGAB CC(C)N1CCCC[C@](C)(C2CCN(CC(=O)NCCc3nc4ccccc4[nH]3)CC2)C1=O 257295790 QZWKNGJQDPFXNE-AREMUKBSSA-N 453.631 3.361 0 40 JGAB CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)c4c(O)ncc5c4CCCC5)CC3)CO2)CC[C@@H]1O 257322953 WIFPDPLCMMQEMY-WZOHSFFVSA-N 458.599 3.386 0 40 JGAB Cc1c(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2cccc(F)c2)cccc1N1CCOCC1 257333440 YBOQBEMXEOCWFP-QHCPKHFHSA-N 465.569 3.497 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260733757 KTHCBDPOSDRXLR-GOSISDBHSA-N 480.030 3.356 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260843188 OVHOEJFNUKRMOW-JKSUJKDBSA-N 450.557 3.134 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1 408596679 UHCLUKFQBFZJBL-ZHACJKMWSA-N 499.980 3.316 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc2c(c1)OCO2 408623657 SJRHJOHIURWZCU-UHFFFAOYSA-N 450.822 3.492 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408646607 VUUFQDJPVIEITK-GBWAXLIHSA-N 486.499 3.342 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)c1 408655452 CYHLNGLIGABQIO-RVHYNSKXSA-N 450.491 3.416 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408656074 IIYCCVYTXRTFFB-GZEZKRSXSA-N 498.576 3.037 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409389674 IGNWCQBCZYYFGC-CQSZACIVSA-N 472.394 3.018 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1c1ccccc1 524732131 YSMZWOLVKPNFJF-XUXTUYOYSA-N 462.594 3.313 0 40 JGAB biogenic CCc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OC 585272959 PQGQXBBXPBVVKV-NDEPHWFRSA-N 495.620 3.484 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 622110 DHXDNQSGCFPPLG-UHFFFAOYSA-N 464.971 3.331 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 631493 OPRJBNRRTJGVSH-RZXXJPOTSA-N 484.961 3.079 0 40 JGAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1 2158625 VXLSQCFMEDLIKE-DHLKQENFSA-N 469.497 3.433 0 40 JGAB biogenic CCN(CC)CCCNc1nc2nnnn2c2sc3c(c12)CCN(Cc1ccccc1)C3 2323990 WUMAECSNKCKPPJ-UHFFFAOYSA-N 450.616 3.436 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4400819 RLERATGWJCWWDY-PXDATVDWSA-N 491.523 3.229 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1 6136674 WBOBPVCZYFHVEO-JOCHJYFZSA-N 460.490 3.465 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 8709550 NJFYGKWHTDJXND-QFQXNSOFSA-N 465.550 3.311 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2c(-c3ccccc3)noc2C)c(=O)[nH]c1=O 9126303 DXHNGWBLXYVPLX-UHFFFAOYSA-N 463.494 3.322 0 40 JGAB CCCCn1c(N)c(N(C(=O)c2c(-c3ccccc3)noc2C)C2CCCC2)c(=O)[nH]c1=O 9388252 KQKMFNRQGTUGMH-UHFFFAOYSA-N 451.527 3.472 0 40 JGAB CN(C)C1(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)CCCCC1 9535141 WHBWWJHQYWKDQG-FQEVSTJZSA-N 485.654 3.103 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc2c(c1)OCCO2 9641336 GTFKUPXIVAWYHR-YHAMSUFESA-N 459.502 3.255 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3sccc3C(N)=O)c2)c1 9783162 PFUUCAXVBKOAFS-UHFFFAOYSA-N 487.559 3.060 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)cc1 9822955 FNOAKXRMWVJFTB-UHFFFAOYSA-N 497.548 3.218 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c2ccc(F)cc2N1 10192635 VXHONLQHLVVXDS-IBGZPJMESA-N 497.504 3.462 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10433876 KNRYYMCQQLLXNV-CYBMUJFWSA-N 482.942 3.015 0 40 JGAB COc1cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc(OC)c1 10511428 GAJPIBJLEZPERW-UHFFFAOYSA-N 450.421 3.015 0 40 JGAB COc1ccc2c(c1)CCCN2C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCCC1 10843865 SZDYRPWJEQPQTF-UHFFFAOYSA-N 478.592 3.068 0 40 JGAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCC2 11122214 GKLPRLNJUSZODX-UHFFFAOYSA-N 468.000 3.029 0 40 JGAB CCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OC1CCCCC1 12137699 ZGWHJWSXJDSWKC-QGZVFWFLSA-N 467.360 3.054 0 40 JGAB O=C(NC[C@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12481278 XIMCELCHLKRTRP-BWKNWUBXSA-N 479.556 3.378 0 40 JGAB O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12598719 QKRKWAOMZLDUOQ-UHFFFAOYSA-N 482.587 3.417 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 12630628 AHJUDTYQJFJJSZ-UHFFFAOYSA-N 499.520 3.389 0 40 JGAB CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OC)cc2)c2ccccc21 12658181 QSCBSQATQSQZPT-LJQANCHMSA-N 457.486 3.037 0 40 JGAB biogenic COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C1=O)CC2 12700537 PNRUFROLBNIFOJ-QHCPKHFHSA-N 492.359 3.363 0 40 JGAB Cc1ccc(S(=O)(=O)n2cc(CCCOC(=O)c3c(C)noc3N)c(C(F)(F)F)n2)cc1 12782194 SWBFVIBDKMSFEE-UHFFFAOYSA-N 472.445 3.116 0 40 JGAB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)N[C@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1 12805783 JWLINDLDNVEGPQ-UNEJLILFSA-N 466.534 3.260 0 40 JGAB COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 12896790 ICJXXTXWCIQBIP-UHFFFAOYSA-N 493.629 3.474 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 13028693 ZMDIXKNDXICXBO-DEOSSOPVSA-N 467.545 3.236 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1 13113172 OOPFDMOYNBMQED-UHFFFAOYSA-N 491.639 3.404 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(F)c(F)c1 13847496 AJQZJQPZSPCYOB-UHFFFAOYSA-N 473.501 3.300 0 40 JGAB CCOCCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 14155576 JTZSFHVYBBORSW-UHFFFAOYSA-N 470.975 3.095 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)C[C@@H](C)O1 14253806 SMJCEDLHGXSNKM-OYRHEFFESA-N 477.671 3.403 0 40 JGAB Cc1cccc(NC(=O)[C@@H](C)n2nc(-c3ccc(C)c(S(N)(=O)=O)c3)c3c(c2=O)CCCC3)c1 15860630 WLPCFHZRWZLGNF-QGZVFWFLSA-N 480.590 3.253 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 15934903 BYYDGDOQZQMRSX-UHFFFAOYSA-N 480.586 3.492 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 16001276 KZGDKLQOSJUMPD-ZPIFVSINSA-N 465.937 3.397 0 40 JGAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 20024950 GRRCBHLLAYJFCF-MRXNPFEDSA-N 462.568 3.378 0 40 JGAB C[C@@H](O)CN(C[C@@H](C)O)c1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20391058 IGEJXMFPFOBAAN-HUUCEWRRSA-N 471.627 3.259 0 40 JGAB O=S(=O)(Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20456629 SWLIMNIDYCSQQB-UHFFFAOYSA-N 456.908 3.012 0 40 JGAB COc1ccccc1[C@@H]1CC(=O)c2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2C1 20555708 YCCVBCSZRZTIDM-IBGZPJMESA-N 472.545 3.449 0 40 JGAB O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2nccs2)CC1)c1ccccc1 22095149 AFWNSJQSSDHYRM-UHFFFAOYSA-N 452.565 3.214 0 40 JGAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)cc1Cl 22788052 RENCIAQHOQEJMB-DEOSSOPVSA-N 471.001 3.268 0 40 JGAB COCCn1c(SC[C@@H]2CN(CC(C)C)CCO2)nc2sc3c(c2c1=O)CCCC3 23731949 SCAVUXNZUIVEAY-INIZCTEOSA-N 451.658 3.432 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)CC1 24528196 LCFSZDRNBXQOQU-MGPUTAFESA-N 478.376 3.170 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3C[C@@H](C)O[C@H](C)C3)CC2)c1C 24528736 QLRMLSVGMYWMPF-WOJBJXKFSA-N 493.714 3.325 0 40 JGAB C[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccccc1 24969769 LAWGDQYCCCFPIE-QGZVFWFLSA-N 452.532 3.427 0 40 JGAB C[C@@H](NC(=O)C[C@H](NC(N)=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1 25401848 XSGYVMKDCIHWKC-ACJLOTCBSA-N 457.332 3.007 0 40 JGAB O=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)N1CCOCC1 28293890 KSPRJYMCAQPFPF-NSHDSACASA-N 490.638 3.474 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1 32891171 VROVQESFGSVWJH-GOSISDBHSA-N 476.643 3.047 0 40 JGAB COc1c(I)cc(I)cc1/C=C1/SC(=O)NC1=O 33534439 CNHNFMJIXDRJKL-FPYGCLRLSA-N 487.056 3.228 0 40 JGAB Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 33621776 QIKYTNOVXMQVAR-VHXPQNKSSA-N 480.549 3.429 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc21 36353068 UITTUAZUTDFTKE-HSZRJFAPSA-N 485.924 3.052 0 40 JGAB O=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 39757109 GKWUIHIPOCQNSM-UHFFFAOYSA-N 480.005 3.224 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 44842138 BQAVIBSEPLAWFY-DEOSSOPVSA-N 480.634 3.472 0 40 JGAB Cc1ccc(CN(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@@H]2CCc3ccccc32)cc1 48290765 HAWCTOYFIIGAHK-RUZDIDTESA-N 463.603 3.448 0 40 JGAB Cc1cc(N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)nc(-c2ccncc2)n1 48354241 DZPDOQFJJOFHOJ-UHFFFAOYSA-N 459.941 3.373 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2-c2nc(C3CC3)n[nH]2)cc1S(=O)(=O)NC1CC1 48355595 VWQFXKPRUQDHEA-UHFFFAOYSA-N 453.524 3.051 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2Cc1ccc(Cl)cc1 56952785 JRLCQNVJIRTRMQ-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB Cc1ccc(C(=O)NCCNC(=O)C2CCN(c3ccc4cccc(O)c4n3)CC2)cc1F 58029048 ODLUQWUYNAUENY-UHFFFAOYSA-N 450.514 3.151 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(OC)cc3OC)Oc3ccccc32)cc1 64986265 BMSVAPOGCVPRFH-QHCPKHFHSA-N 484.530 3.307 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 79389615 ZIVBQALXEJXLAB-UHFFFAOYSA-N 480.348 3.291 0 40 JGAB COc1c(Oc2nnnn2-c2ccccc2)cc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@H]1CCC(=O)C3 100393844 NBRNLOSSJPLINM-WYEJZRMESA-N 461.522 3.036 0 40 JGAB biogenic,in-vitro CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)NC3CCCCC3)cc1)C(=O)C2 100889287 OIYYHFBPPCMTJI-KSFYIVLOSA-N 468.641 3.435 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 104825501 UOYSFVBRWWUXGQ-GCUQEYONSA-N 456.546 3.238 0 40 JGAB biogenic C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 217634982 CQWNJRDHSMFJFZ-UQBAIYPQSA-N 490.990 3.036 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3)cc2)CC1 222657266 USJVSSUKNUDXGO-UHFFFAOYSA-N 474.579 3.233 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223483281 VVUGERPWQGBVJR-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223537556 FYCUHTZTMFLRAZ-NRFANRHFSA-N 487.666 3.391 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(CN2CCOCC2)cc1 224556270 CIRQNRAQBDCTPC-UHFFFAOYSA-N 497.592 3.170 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224722815 UXGDSDYJMLISOF-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 224866142 UZFGOAWBENUORI-UHFFFAOYSA-N 456.568 3.279 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245229815 GHCROGJSNHEZNU-UXGLMHHASA-N 462.452 3.483 0 40 JGAB CC(=O)N1CCN(CC(=O)Nc2ccc3nc(C)[nH]c3c2)C[C@H](Cc2cncc3ccccc23)C1 257245377 IPFIPZMVOKRYBS-FQEVSTJZSA-N 470.577 3.381 0 40 JGAB O=C(C[C@H]1CN(C(=O)Cc2ccccc2F)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257308588 TXHJNZYMCPMIMC-CVDCTZTESA-N 458.505 3.052 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CCn3ncc4ccccc43)CC2)cn1 257316861 VHHZFNJTEICCGG-HSZRJFAPSA-N 460.582 3.458 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCn2cncn2)CC[C@@H]1Oc1ccccc1 257324314 WOCWDGKJHDJXFC-ZCYQVOJMSA-N 475.593 3.403 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260887618 COHVQJTYVVRJTD-LJQANCHMSA-N 489.638 3.102 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260959696 KXTIVYVAONCLAO-SFTDATJTSA-N 473.639 3.136 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 408596646 SWZCMISINUEHIO-AWEZNQCLSA-N 485.541 3.446 0 40 JGAB COc1cccc2cc(C(=O)Nc3ccccc3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12 408603937 HNOXDWKJZITICC-UHFFFAOYSA-N 472.457 3.340 0 40 JGAB C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)c1ccccc1 408652712 GYHWFCOGCRYEAL-HYBUGGRVSA-N 499.567 3.119 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408673694 XPCIIMAWXIOAKX-DUXKGJEZSA-N 474.513 3.499 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(C)cc2)cc1OC 409059983 TZVYKYGAIVQZRQ-PZIHNSNCSA-O 458.538 3.337 0 40 JGAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@@H]2O)c1 585274400 KNEATTAQTAJCIH-UIOOFZCWSA-N 451.567 3.037 0 40 JGAB COC(=O)[C@]1(C)C[C@@H]2C(C)=C3CC(=O)OC(C)(C)C3=CC[C@]2(C)[C@@]23C(=O)O[C@@H](O[C@H](C)C2=O)[C@H]13 1772591355 VDGYCWHZNYQWFW-DATRPSQNSA-N 472.534 3.037 0 40 JGAB CN1CCC[C@]1(Cc1ccccc1)C(=O)N1CC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)CO2 1848355765 IOUXVYLHHHNMSG-FTJBHMTQSA-N 467.997 3.381 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C 873205 SAJQKLPNNSKCTK-UHFFFAOYSA-N 486.550 3.415 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NC[C@H]3CCCO3)cc2c1 879346 YGUYHHQQDSTCHJ-OAQYLSRUSA-N 452.580 3.378 0 40 JGAB COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC 934218 UAHJATQMTDYKSN-UHFFFAOYSA-N 495.561 3.079 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1Cl 1754231 UKTMEUNPSLRMMN-FBHQFGEZSA-N 498.988 3.087 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 2645801 KTNHTWSGXZGBEB-UHFFFAOYSA-N 488.569 3.482 0 40 JGAB C[C@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 3320131 AVGKRIZTEHYTHE-SFHVURJKSA-N 452.532 3.199 0 40 JGAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)NCc1ccco1 3320146 RIRREXDQRHFFBW-QFIPXVFZSA-N 463.465 3.101 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)NCc1ccc(Cl)cc1 3373202 FMXFGHDCRCRLSL-UHFFFAOYSA-N 452.850 3.202 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCc2ccccc2C1 3477206 VGFXMSHAWDZVRR-UHFFFAOYSA-N 450.516 3.457 0 40 JGAB O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 6191309 MURITGIISMEOIG-UHFFFAOYSA-N 456.955 3.498 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 8914730 HHWNPUAJLUNFAP-MXEMCNAFSA-N 497.429 3.228 0 40 JGAB CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 8989887 MAMIGLHSSPNZDL-CMFUILSCSA-N 498.535 3.127 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC[C@H]2COc3ccccc3O2)cc1 9257998 BZPKVPKOUVUIGE-NRFANRHFSA-N 482.558 3.237 0 40 JGAB CC(C)C(=O)Nc1sc2c(c1C(=O)O[C@H](C)C(=O)NCc1ccc3c(c1)OCO3)CCC2 9442881 CXMIUMQJJVCLOD-CYBMUJFWSA-N 458.536 3.422 0 40 JGAB C[C@@H](NC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)c1ccc(-n2ccnc2)cc1 9467681 QZUDSAURCGKZML-CYBMUJFWSA-N 497.802 3.444 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1nc2ccccc2o1 9816279 GNIOBLFEWPECMZ-MDZDMXLPSA-N 471.535 3.288 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)C1=O 9883848 ZESMORPLPUYSNH-QHCPKHFHSA-N 469.925 3.193 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(I)c3)CC2)cc1 10565120 GBMPZHBERRMOBS-UHFFFAOYSA-N 484.359 3.183 0 40 JGAB O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10670268 KQBMIKRQYZDVJH-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(S(C)(=O)=O)cc1 10967797 OKRKEZKRGJEAAE-AWEZNQCLSA-N 471.000 3.019 0 40 JGAB Cc1nn(CC(=O)N[C@@H](C)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc21 11104234 NJYWANVLMRKNIO-HNNXBMFYSA-N 456.543 3.268 0 40 JGAB Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 11336674 IPJXQGVXCQKIPA-HQRMLTQVSA-N 450.601 3.410 0 40 JGAB COc1ccc(C)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21 11689601 NFQCJCPCQCFOAM-UHFFFAOYSA-N 458.536 3.359 0 40 JGAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC4CC4)cc3)c(=O)c3ccccc32)c1 12415970 MXDKLZQEFHWZIM-UHFFFAOYSA-N 496.567 3.229 0 40 JGAB CCOC(=O)c1c(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)sc(C)c1C 12608055 OMSOXBHEDKNLJA-UHFFFAOYSA-N 465.597 3.377 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)C(=O)NC1CCCCC1)c1ccc(F)cc1 12641341 ADRSQJFSLSHEAK-NRFANRHFSA-N 459.518 3.013 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12893103 ANCPPIISPBYHQH-INIZCTEOSA-N 479.549 3.110 0 40 JGAB COC(=O)[C@H](CC(=O)c1ccc(OC)c(OC)c1)c1cc(=O)oc2c(OC)c(OC)ccc12 12901999 UVDXSNPODWVQRK-MRXNPFEDSA-N 456.447 3.357 0 40 JGAB biogenic Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1 13022445 NARYHZHRZRJGAE-CQSZACIVSA-N 464.385 3.426 0 40 JGAB NC(=O)N[C@@H](CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2)c1cccc(Oc2ccccc2)c1 13097822 XMCNVNVOXCVSRT-NRFANRHFSA-N 491.500 3.167 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13509044 OSPZQBDQFTZXAE-RUZDIDTESA-N 491.523 3.116 0 40 JGAB COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccccc2N)cc(OC)c1OC 13576912 IJFYRTPNCLLGAD-BKUYFWCQSA-N 461.518 3.382 0 40 JGAB C[C@@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)NC1CCCCC1 13956443 SPLLCWVIPGMKEM-CQSZACIVSA-N 450.008 3.371 0 40 JGAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccc(F)cc2)cc1 17315278 QXWZXEQMJKXBHN-UHFFFAOYSA-N 453.499 3.065 0 40 JGAB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C 20467310 AUXQUIVCPSRJFI-NFIYDPBHSA-N 459.631 3.459 0 40 JGAB biogenic,in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc4ccccc34)CC1)n2CCc1ccccc1 20572013 UNMSWHDHMPEIBT-UHFFFAOYSA-N 494.599 3.141 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1cccc(C)c1 20801447 FJHOYZPXELTZRV-NHCUHLMSSA-N 454.958 3.177 0 40 JGAB Cc1cc(C(=O)CSc2nnnn2-c2cccc(Cl)c2)c(C)n1[C@@H]1CCS(=O)(=O)C1 21533067 AKQZDYXJHCKPPW-MRXNPFEDSA-N 465.988 3.069 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)CCCC(C)C 22512317 NZYWDYOXEVLMLL-AEFFLSMTSA-N 458.646 3.189 0 40 JGAB Cc1nc(-c2cccc(NC(=O)COC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)c2)cs1 24233922 ZLVBSRWPSGEJBE-UHFFFAOYSA-N 470.551 3.197 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 32999788 VZSWSXNXTWXFKP-FQEVSTJZSA-N 496.427 3.227 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 33323945 IAPNRRJORAKKCA-RCZVLFRGSA-N 486.576 3.240 0 40 JGAB COc1cc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)cc(OC)c1 33331792 QJVHFKMRDLWCOI-UHFFFAOYSA-N 496.589 3.497 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OCC)c(OC)c5)no4)[C@H]3C2=O)cc1 38652582 DFFJFHHPOOZROU-LEWJYISDSA-N 492.492 3.036 0 40 JGAB CCOc1ccc(-n2c(CN[C@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1 49597279 UJBNYFWAOZNDOR-QGZVFWFLSA-N 478.574 3.283 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 57327611 XNYPGCFCCPFGMF-UHFFFAOYSA-N 478.368 3.199 0 40 JGAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc1Cl 59294515 GDOACOICHZOIBA-UHFFFAOYSA-N 491.013 3.404 0 40 JGAB COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)c4ccc(C)cc4)c3=O)n2)cc1 62728322 XAUNOAUPJMWDMG-UHFFFAOYSA-N 482.496 3.461 0 40 JGAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)cc1 67323227 LENRMMZGPYSRQU-UHFFFAOYSA-N 462.279 3.388 0 40 JGAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3c(C(N)=O)cnn32)ccc1O 72332737 WGFKXJIAJZWBGU-NRFANRHFSA-N 463.494 3.023 0 40 JGAB COc1ccc2c(CN3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)cc(=O)oc2c1 89568867 MQWRJGXQSGNPNY-UHFFFAOYSA-N 456.564 3.233 0 40 JGAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 108841607 CWTPECPEFQSBQW-GQIGUUNPSA-N 471.019 3.225 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1Cl 108901405 CGDKFAUXODGCPZ-CAOOACKPSA-N 476.894 3.487 0 40 JGAB CC(C)Oc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 113965118 MPMXXVSPMBSFDA-UHFFFAOYSA-N 462.568 3.108 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223044685 HXJUZANLHPFFDU-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccccc1Br 223694296 YYUGXGFQMWFRJA-UHFFFAOYSA-N 461.765 3.064 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224065200 UMGNKHQQGBXWQZ-XMMPIXPASA-N 487.666 3.382 0 40 JGAB COc1ccc(OCCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224386433 ZHWYGHPALBWPJN-UHFFFAOYSA-N 476.595 3.224 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225087024 LTHVLBREPGXIKP-HSZRJFAPSA-N 473.639 3.349 0 40 JGAB O=c1sc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc2n1Cc1ccccc1 225743545 CMMORYLEEQOYNX-UHFFFAOYSA-N 454.529 3.319 0 40 JGAB O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)sc2c1CCCC2 225745659 QNIOXNSYJPDZRM-QGWWYQLQSA-N 451.548 3.413 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCC(N2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1 252488197 INHJACXKABNFKG-HXUWFJFHSA-N 476.499 3.053 0 40 JGAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)c3cnccn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257212664 CEJYMYOYJHYSNB-LGKPFJOYSA-N 456.562 3.053 0 40 JGAB CN([C@H](Cc1ccc(I)cc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1 260679518 PYIONEFURQRPHS-OAHLLOKOSA-N 479.723 3.261 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 260763815 GUDNWNOLMBESJG-LJQANCHMSA-N 460.596 3.023 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 408602000 BKFKQHZULNRLPA-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc(C(F)(F)F)c1 408624667 TUVWRNRZSLOJNR-KRWDZBQOSA-N 499.511 3.019 0 40 JGAB CCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OC(=O)c1ccccc1I 408725259 KFXDXRJRQZIRLX-ZROIWOOFSA-N 494.310 3.254 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1 409167571 IQWUYHYYBVAUMT-HLIPFELVSA-N 473.643 3.248 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3N=CNN32)cc1C 409378504 PIWVZKKTFVNZFP-QGZVFWFLSA-N 470.327 3.259 0 40 JGAB CC(C)COc1ccc(C(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)cc1 643564190 ULAYOWFFTQNDAH-NRFANRHFSA-N 487.641 3.155 0 40 JGAB COc1cc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)ccn1 643571994 XUFZSAZVOVBHBG-UHFFFAOYSA-N 467.566 3.322 0 40 JGAB COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2128958 VAKWXRBCJHZGNB-NRFANRHFSA-N 464.474 3.042 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)sc(C)c1C 2622826 ZRPZSQMMXVXWLA-QGZVFWFLSA-N 468.535 3.125 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 3237208 BNYDPAUDDUEUQQ-UHFFFAOYSA-N 468.579 3.220 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C(=O)c2ccccc2)c1 3418479 KVWAZXLNBUCJQV-OAQYLSRUSA-N 480.542 3.346 0 40 JGAB CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1 6148985 YEEWYCFOOGTBBE-HSZRJFAPSA-N 458.522 3.113 0 40 JGAB CCOc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2OC)cc1 8924616 MKFUCZNHSHXHBF-UHFFFAOYSA-N 488.504 3.339 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccc(F)c4)nn23)cc1 9116748 LMZYRRLQLJVHSD-UHFFFAOYSA-N 473.555 3.085 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)C2CCCCC2)cc1Cl 9191329 XCHLNZXNDMDKHW-UHFFFAOYSA-N 451.976 3.383 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCCC1 9464537 BVQSZZNOEFSGNZ-ZRDIBKRKSA-N 485.606 3.358 0 40 JGAB CCn1c(S[C@H](C)C(=O)N2CCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9466668 WMQUMFZMXXVFGR-MRXNPFEDSA-N 450.630 3.334 0 40 JGAB Cc1ccc(NCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 9469747 MENPSEWWSPMZBP-QGZVFWFLSA-N 488.635 3.257 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 9482950 RJBGBUHBHLJSAI-UHFFFAOYSA-N 466.419 3.480 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CC(=O)Nc2ccccc21)c1ccc(OCc2ccccc2)cc1 9584387 TVWYUKWHADQNHC-UHFFFAOYSA-N 465.531 3.017 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 9642241 GZJHYGPJWKEUIU-ICSRJNTNSA-N 475.611 3.418 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 9683743 SAVCQJFSRLOYPR-INIZCTEOSA-N 484.603 3.020 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9765308 PNIFUWXALIWQGJ-VMMLISQSSA-N 498.601 3.246 0 40 JGAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9788938 SOFUQRPPLHPCOM-GFCCVEGCSA-N 463.610 3.032 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(Br)cc1 9835795 BANGOKDXARERGX-JKSUJKDBSA-N 462.691 3.034 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C1=O)CC2 9846563 YBNMSBUTTCAUDX-LJAQVGFWSA-N 499.567 3.279 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1 9884278 WBYGBTFSLXLTJX-UHFFFAOYSA-N 465.881 3.190 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 10295580 DASQYZFJFMBYAU-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB O=C(Cn1nnc2ccccc2c1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908797 SYVODTNNJKFHPB-UHFFFAOYSA-N 454.465 3.100 0 40 JGAB COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 11137777 AHVBFYFWXICGHH-MRXNPFEDSA-N 476.551 3.062 0 40 JGAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OC 11171159 ONKQNYJLQKLSRH-UHFFFAOYSA-N 454.479 3.141 0 40 JGAB CCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc2c1=O 12540451 HUEGVZMGOAMOHJ-UHFFFAOYSA-N 474.970 3.497 0 40 JGAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12648263 JEJBBJIAHSOTQH-OCCSQVGLSA-N 470.580 3.475 0 40 JGAB CN1CCCN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2nc3ccccc3nc21 12778719 SVTAIVCJDVGWCR-UHFFFAOYSA-N 470.316 3.406 0 40 JGAB CC(C)OCCCNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 12887573 CJPOILWVIULFMZ-XPEQFSOGSA-N 488.588 3.074 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 12926266 FDFCWUBMBGCONY-UHFFFAOYSA-N 479.407 3.134 0 40 JGAB O=C(O)CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 13078933 SQYAEVLEBISDKL-UHFFFAOYSA-N 460.533 3.305 0 40 JGAB Cn1c(C(F)(F)F)nn(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1=S 13147566 YVDFNAKYXFMPJR-UHFFFAOYSA-N 471.530 3.087 0 40 JGAB O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)c1cccs1 13164594 NETGBZQSLVMNRG-UHFFFAOYSA-N 469.588 3.288 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1 13675021 WTSPVIDDRHHALA-UHFFFAOYSA-N 459.612 3.129 0 40 JGAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCC2(CC1)OCCO2 13689698 GZHWQFMIWZEDMO-UHFFFAOYSA-N 477.539 3.215 0 40 JGAB O=C(NCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1OC(F)F 14075465 MJXRVDFHLFFLLP-UHFFFAOYSA-N 492.832 3.434 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1C 14180436 ZTIQXLHIJFZMEU-IBGZPJMESA-N 450.601 3.038 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1Cl 14190532 BVUQIJPBJYPCHC-QGZVFWFLSA-N 495.937 3.432 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNC(=O)NCc2ccc(F)cc2)c1 14306518 IUADSXBTNSBFPX-UHFFFAOYSA-N 470.526 3.089 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 15791296 FYEDCVZSBUVUHW-UHFFFAOYSA-N 471.623 3.062 0 40 JGAB COC(=O)CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O 16131318 QZJKETWPMKADLI-HNNXBMFYSA-N 479.558 3.232 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 16216854 VNOHAULEZKSLTN-UHFFFAOYSA-N 460.980 3.303 0 40 JGAB C[C@@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)ccc2N1S(C)(=O)=O 18040131 CWISPGOOPKNLHI-GFCCVEGCSA-N 470.378 3.415 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)NC[C@H]1CCC[C@@H](CNC(=O)NCc2ccc3c(c2)OCO3)C1 18059252 XCAGQMOGFCMGPE-HDICACEKSA-N 496.564 3.249 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc3c(c1)OCO3)n2CCC(C)C 18225674 JMZOCLSKUPUZQP-VQHVLOKHSA-N 482.537 3.218 0 40 JGAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC 20219635 GQPRURYFIPTSIT-JOCHJYFZSA-N 464.518 3.078 0 40 JGAB Cc1cc(C)cc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)c1 21884541 VTWMBXNUUKAZKO-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 22246275 SWFHUUHFLVXBFU-QHCPKHFHSA-N 467.566 3.064 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 22510184 UHDNXYKFWDNBFF-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 22991105 JCZYOFZTAPQCPR-RDTXWAMCSA-N 467.385 3.488 0 40 JGAB CC(=O)Nc1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)c1C 22994261 DOMJIZHKHPQNBD-UHFFFAOYSA-N 454.346 3.219 0 40 JGAB CC(C)n1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccccc3F)nc12 23126113 WYPWMNNGVNWYGO-UHFFFAOYSA-N 463.513 3.252 0 40 JGAB CC(=O)NCc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)s1 23199384 YFCBRZLKBJECKT-UHFFFAOYSA-N 478.573 3.286 0 40 JGAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 23232359 LLWCIMVOZDGTNY-UHFFFAOYSA-N 470.508 3.383 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)cc1 23265055 WKPWFBRZHAPAFK-UHFFFAOYSA-N 494.577 3.082 0 40 JGAB O=C(CC[C@H]1Cc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 23680995 ZXHBHFCIEWIABG-KRWDZBQOSA-N 453.520 3.288 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)C2=O)cc1 23909006 DXKHFMCANYPZAF-NBGIEHNGSA-N 463.538 3.242 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1 26221353 WUIRJEJNQQKIBZ-UHFFFAOYSA-N 470.551 3.360 0 40 JGAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c1 32640249 UWJLQJVXZIXNLF-MJGOQNOKSA-N 465.547 3.295 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1 32915414 LQNKDWHNGBZRPP-UHFFFAOYSA-N 499.420 3.212 0 40 JGAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(CCO)C[C@@H]12 33429016 IURWXMLRTACEJY-GGAORHGYSA-N 459.377 3.442 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)[C@@H]2c2ccccc2)cc1 34889509 TUFDLBAEEQZKBC-NZJKTDFXSA-N 485.540 3.459 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCc4ccccc43)cc2)C1 35241379 BRHZWDLNOKDWQH-QZTJIDSGSA-N 456.564 3.099 0 40 JGAB Cc1ccc(-c2nn3c(C(C)C)nnc3c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 35855809 SBLCUSSSFRLPHH-UHFFFAOYSA-N 464.595 3.312 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38834628 LIGXKAMMJVNVDF-SFHVURJKSA-N 452.916 3.073 0 40 JGAB Cc1ccc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)c1 58438288 QJOAHTJCTZZPHP-UHFFFAOYSA-N 477.583 3.124 0 40 JGAB CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn12 96156805 PKMXSTQEKVUTHI-OAQYLSRUSA-N 452.628 3.240 0 40 JGAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n(C)c12 100861215 KTVLCUFAEIUMQN-GHVJWSGMSA-N 459.593 3.410 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222400169 QIYZUABBXWRHOS-QHCPKHFHSA-N 473.639 3.256 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)cc1 222925374 XXYAPCGRALHFNG-UHFFFAOYSA-N 460.531 3.389 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 224681225 VYDLRXMDCQZNAZ-GOSISDBHSA-N 475.586 3.068 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225654116 HZFJKVOGQGEWPH-HTAPYJJXSA-N 495.592 3.453 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(OCC)c(C)c3)cc2)CC1 226060465 IREDJHSVBUTORL-UHFFFAOYSA-N 474.579 3.248 0 40 JGAB Cc1cccc(NC(=O)COc2ccccc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1 256055721 QSAGYCLAVIFXGR-STZFKDTASA-N 469.526 3.087 0 40 JGAB COc1ccc(OC)c(-n2cc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3c2=O)c1 257199336 ZYXPBDHYTMEXCB-RBUKOAKNSA-N 497.551 3.429 0 40 JGAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257276420 NTRMWIFCAXELKA-HFZDXXHNSA-N 469.532 3.067 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260761284 TUADURLFGHTSEC-LJQANCHMSA-N 494.057 3.399 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 260815395 XEODBGRDWJDWQL-IFXJQAMLSA-N 452.960 3.388 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260925721 GZSRPKTYUVEUEH-VXKWHMMOSA-N 487.666 3.444 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)cc2)CC1=O 408652584 DMPNQPFFBBPLJK-UIFIKXQLSA-N 474.513 3.499 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408659895 KGTUWJZYZSRWLV-MSQQIKOBSA-N 474.557 3.428 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1 408674744 BYTRHXGAVDSVNV-UHFFFAOYSA-N 454.504 3.213 0 40 JGAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704387 MTQLBAAKFXIPTQ-LBPRGKRZSA-N 459.351 3.236 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O 408924313 GRDYHHFWLPEKCR-INIZCTEOSA-N 491.566 3.420 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1ccnc1 585274204 XMFXFLYFFUYLPP-AREMUKBSSA-N 485.556 3.142 0 40 JGAB COc1cccc(CN[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](O)[C@H]2c2cnc(C3CC3)[nH]2)c1 2332241943 POANONAWIQWYJC-WREZULKGSA-N 460.578 3.235 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccnc3Cl)n2)cc1 1376108 ALBDQXXDOQDQMB-UHFFFAOYSA-N 463.885 3.288 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1OC 2315640 AODVZBVELBYJCO-FNGUVFISSA-N 468.962 3.460 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cc(F)ccc1F 3437936 ZXESQFSAOGGOBL-UHFFFAOYSA-N 452.479 3.325 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1 6134769 RSZXVRSVMMVZPG-NRFANRHFSA-N 494.621 3.332 0 40 JGAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCn2nnc3ccccc3c2=O)cc1 8825969 WDVKXUHZBTVYLX-UHFFFAOYSA-N 458.474 3.186 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)c3cccn3C)n2-c2ccccc2)cc1 8966281 INVYNMXCSAAUBG-UHFFFAOYSA-N 477.546 3.242 0 40 JGAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(C(=O)c5ccco5)CC4)ccc3c2=O)cc1 9053623 RZIDSXKIZKKEDB-UHFFFAOYSA-N 488.496 3.425 0 40 JGAB biogenic Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](NC(=O)Cc3ccccc3)C(C)C)cc2)nc(C)n1 9126853 QREHACWYTSOFIT-XMMPIXPASA-N 495.605 3.216 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc21 9128082 LPJCFGSXUHISCR-UHFFFAOYSA-N 465.506 3.082 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O 9468586 BGGJDLJVBLXMIV-UHFFFAOYSA-N 475.549 3.020 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9491586 UPFGIFVQUJMHPH-UHFFFAOYSA-N 471.000 3.317 0 40 JGAB CCN(C(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 9501813 YHNMUFKINBWDFT-GOEBONIOSA-N 473.624 3.278 0 40 JGAB Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(NCc4ccc(Cl)cc4)nn23)cc1 9578765 LKTFBXADXNNYEE-UHFFFAOYSA-N 456.959 3.219 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl 9983580 XNPZCDINMPPTQG-LBPRGKRZSA-N 466.943 3.441 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 10541183 COSQKZPVPGBYRN-SFHVURJKSA-N 463.563 3.289 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)c2)cc1 12557289 JZARXIQKPOTFRL-KDURUIRLSA-N 459.612 3.413 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccc(Cl)s2)CC1 12599132 UKQOHEKGCHGFPH-OAHLLOKOSA-N 474.073 3.208 0 40 JGAB CCC[C@@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1 12633173 FHPVMRZPORNNIQ-GHTZIAJQSA-N 476.668 3.156 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc3ccccc3cc2O)c1 12648191 RFKINKBMUDFTOR-UHFFFAOYSA-N 462.911 3.245 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 12897161 IJYJNAPMNJELEL-UHFFFAOYSA-N 457.552 3.449 0 40 JGAB CCOC(=O)C1=C(COC(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)NC(=O)N[C@@H]1c1cccs1 12925416 YNLIPRJKGBXJIL-WIYYLYMNSA-N 498.479 3.303 0 40 JGAB Cc1c(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13653745 KCUNBUBDAZNWOZ-SFHVURJKSA-N 473.591 3.317 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)o1 14253374 WUVZWMOUUMQMQZ-ACJLOTCBSA-N 452.492 3.438 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccccc3OC)ncc2S1(=O)=O 15731754 NVVRKAPMTAPNMQ-UHFFFAOYSA-N 456.549 3.412 0 40 JGAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c3cc2c1C 15953780 NVWSIJWIACYFQG-OAQYLSRUSA-N 470.522 3.047 0 40 JGAB biogenic Cc1cccc2c1NC(=O)[C@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969533 JHDQGHIRUVWOJX-MVPDCNEZSA-N 465.553 3.201 0 40 JGAB biogenic CCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 16013990 GHHFKXUOXBFTTK-ROUUACIJSA-N 487.622 3.293 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 16634736 LCGWTLFILKKSNI-UHFFFAOYSA-N 464.488 3.256 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1C(=O)N1CCCCC1 20104548 WVNUSONBMICSKE-UHFFFAOYSA-N 468.579 3.294 0 40 JGAB NC(=O)N[C@@H](CC(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1Cl 21136982 OFKFEGNUSCJESY-NRFANRHFSA-N 457.958 3.464 0 40 JGAB C[C@@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)Nc1ccc(C(N)=O)cc1 21229113 HFGGHAZOXFCBBI-SECBINFHSA-N 451.339 3.184 0 40 JGAB Cc1cc(C(=O)COC(=O)CN2CCCCCC2=O)c(C)n1C[C@@H]1COc2ccccc2O1 21868157 ROIHDXZJLVTCCC-LJQANCHMSA-N 454.523 3.073 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1sccc1-c1ccccc1 21922368 RKQYKFYVRSLLBD-UHFFFAOYSA-N 458.561 3.139 0 40 JGAB COc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 22516914 BROQAWLWCWEKIN-QHCPKHFHSA-N 458.624 3.419 0 40 JGAB Cc1ccc2nc(COC(=O)[C@@H](NS(=O)(=O)c3ccc(Br)cc3)C(C)C)cn2c1 23029276 BZQULWOOPIEVAR-IBGZPJMESA-N 480.384 3.452 0 40 JGAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23717744 DGVLWTDWEIHFMD-UHFFFAOYSA-N 487.910 3.047 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1 25325855 WBIWXUKPQKRYHQ-INIZCTEOSA-N 455.408 3.186 0 40 JGAB CCN(CC)C(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(OC)cc2)CC1 25467554 LGRJEGAZWDWGAU-UHFFFAOYSA-N 489.620 3.233 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1 30173903 GNAQJAVKONFJLB-NRFANRHFSA-N 473.595 3.409 0 40 JGAB CC(=O)c1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1 33087699 FRJJRCYVUDSLDI-UHFFFAOYSA-N 499.614 3.498 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 33471886 GVOOGAHMKFGUEB-VMPITWQZSA-N 467.635 3.253 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1 33696400 AFOKVJWXELYCCK-LDADJPATSA-N 493.994 3.057 0 40 JGAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 36358943 PZSFEIYOIKIJFR-OAQYLSRUSA-N 487.354 3.221 0 40 JGAB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)C(C)C)cc23)CC1 36364808 XTHNEOVDAYHKSE-JOCHJYFZSA-N 453.543 3.311 0 40 JGAB O=C(Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O)Nc1ccc(Br)cc1 38487184 QGJLIEKWKCZNKL-UHFFFAOYSA-N 481.285 3.351 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)c2csc(-c3cccs3)n2)CC1 40023652 MDMSRNQTSIWPPO-UHFFFAOYSA-N 498.630 3.428 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)c2C)CC1 51317460 RNGNOKYZOZACPP-UHFFFAOYSA-N 456.344 3.309 0 40 JGAB O=S(=O)(CCN1CCC(NS(=O)(=O)c2cccs2)CC1)c1cc(Cl)ccc1Cl 62323855 NZNUSMGSVFSQBK-UHFFFAOYSA-N 483.464 3.272 0 40 JGAB CNS(=O)(=O)c1cc(-c2nn(CC(=O)Nc3cc(C)ccc3C)c(=O)c3c2CCCC3)ccc1C 64580145 ZSWWURAFJWBUKL-UHFFFAOYSA-N 494.617 3.261 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(OC)c3)Oc3ccccc32)cc1 64986253 MQPOQKMFWDYZHG-QFIPXVFZSA-N 454.504 3.299 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(C3CCCCC3)CC2)nc1N 67336257 AOOGMQLVBBIMIO-UHFFFAOYSA-N 466.007 3.008 0 40 JGAB Cc1cccc(N2CCN(CCCNC(=O)[C@H]3CCCN(C(=O)CCOc4ccccc4)C3)CC2)c1 68744555 KLDMUUUQFIDBBQ-VWLOTQADSA-N 492.664 3.331 0 40 JGAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2cc(C)on2)cc2c1OCO2 96114457 OIGPKIOEIHSMCT-PGRDOPGGSA-N 462.414 3.358 0 40 JGAB biogenic CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21 100820324 DUZIBAYHBJHPJN-AGNUNMGFSA-N 489.619 3.270 0 40 JGAB CC(C)OC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)C)[C@@H]1c1ccc(Br)cc1 101176155 DAZUGCLDGIPVCF-DCXXXQMHSA-N 455.345 3.392 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 222806613 KZVFQXANTLBIHA-UHFFFAOYSA-N 460.552 3.228 0 40 JGAB C[C@H](COc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223094084 JDTCDQFAFMENCF-GFCCVEGCSA-N 452.945 3.190 0 40 JGAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(OC)c1 225186952 YXXHFKDASITDMM-UHFFFAOYSA-N 454.917 3.262 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)n2)cc1 225576186 NYVAVJLABZZFNW-UHFFFAOYSA-N 488.566 3.007 0 40 JGAB COc1cccc(O[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]2O)c1 257286681 PMOBFCXCZLRWDB-UPVQGACJSA-N 456.583 3.261 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408643732 RJZRJIGVPFTRJQ-APLOIQSGSA-N 458.514 3.489 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408652582 DMPNQPFFBBPLJK-JRGCBEDISA-N 474.513 3.499 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2c(Cl)cccc2Cl)cc1 409007415 WHMOHJMJAXGGGN-UHFFFAOYSA-N 498.432 3.217 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC 409014491 PQJYDPPKAPERSB-HNEYUBDGSA-N 451.497 3.015 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(C(=O)O)cc2)c1=S 409163301 PGJSRWIWEVUEIC-UHFFFAOYSA-N 453.524 3.009 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 409170096 SWDJFOYNWZUCSS-UHFFFAOYSA-N 453.568 3.030 0 40 JGAB COc1ccc(CCNC(=O)/C=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1OC 409193260 IEJYMJSGPHJFLE-ACCUITESSA-N 470.547 3.147 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409393958 ZKVNQAQZWUZLJR-CYBMUJFWSA-N 456.351 3.132 0 40 JGAB COc1cc([C@@H](CC(=O)NC[C@H](c2ccco2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O 604404686 IZDWFHUXJPMIDA-RTBURBONSA-N 482.533 3.436 0 40 JGAB biogenic COCCn1cc2c3c(cccc31)NC1=C(C(=O)N(C(C)=O)C1)[C@H]2c1ccc(C(=O)OC)cc1 1547138446 LUGXBFHADVXENB-QFIPXVFZSA-N 459.502 3.275 0 40 JGAB biogenic Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 2138473 JDDAUKAMVBUOSF-GOSISDBHSA-N 470.865 3.002 0 40 JGAB biogenic COc1cccc(CNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1 2690485 UOWPOYMDQHXJPP-UHFFFAOYSA-N 485.519 3.489 0 40 JGAB Cn1c(SCC(=O)NCCCn2cc(Cl)cn2)nnc1-c1cc(Br)cs1 2791947 VSNDCRWAXIGVHL-UHFFFAOYSA-N 475.825 3.455 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3268395 DFQLBFPWCDYSRR-UHFFFAOYSA-N 491.875 3.334 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1Cl 3320039 XZFOTTYYNHTLIY-UHFFFAOYSA-N 460.936 3.123 0 40 JGAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NCc2cccs2)c(Cl)cc1Cl 3368911 BOOOVLIEVCCFHN-UHFFFAOYSA-N 479.407 3.462 0 40 JGAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccco1 4356210 ISHQBVFSMPNVJV-XMMPIXPASA-N 461.522 3.124 0 40 JGAB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1)n2CCOC 8671918 HKRKLJOJSTYUJZ-QGZVFWFLSA-N 494.392 3.482 0 40 JGAB COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1 8676918 BHFNABTZKLVXNZ-UHFFFAOYSA-N 460.534 3.467 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccncc3)cs2)cc1 8850710 QNCVWGCGKYQLQB-UHFFFAOYSA-N 455.565 3.086 0 40 JGAB CCCn1c(SCC(=O)c2cccc(N3CCCC3=O)c2)nc2cc(S(N)(=O)=O)ccc21 9338218 VRFCPMPDKBLICH-UHFFFAOYSA-N 472.592 3.196 0 40 JGAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9404706 BHZUNFHRJJMTGD-UHFFFAOYSA-N 486.571 3.475 0 40 JGAB COc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 9470862 LAENADKLNWEAFN-JOCHJYFZSA-N 465.575 3.419 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 9549410 QBIYJMRULPXWFV-SFHVURJKSA-N 477.970 3.176 0 40 JGAB COc1ccc(C(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1 9578551 ICRMGWWSQLTFCM-UHFFFAOYSA-N 461.547 3.389 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)Nc1ccc(F)cc1 9578695 LYODIBPGNVSNLR-UHFFFAOYSA-N 468.489 3.106 0 40 JGAB O=C1CCC(C(=O)OCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)=NN1 9743332 BHXFITOAESPPDX-UHFFFAOYSA-N 488.953 3.280 0 40 JGAB Cc1ccccc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)o1 9867051 YFFHXHIRWVDNQW-SFHVURJKSA-N 457.577 3.353 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N[C@H](Cc1ccccc1)c1ccccc1 9872099 LBDMOKAMRNYGIJ-HSZRJFAPSA-N 497.642 3.295 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OC)cc2OC)c1 9908207 RNMVVGTWAOLULM-OAQYLSRUSA-N 451.483 3.240 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1F 9951687 IBYYOQQIXXMBRL-UHFFFAOYSA-N 463.485 3.419 0 40 JGAB O=C(CSc1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9951864 PLZOVNWRZILAFR-UHFFFAOYSA-N 499.614 3.021 0 40 JGAB CCc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973698 DUUWGFACKZHDPV-HOTGVXAUSA-N 472.611 3.446 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(Br)ccc2Cl)CC1 10095632 DZYXQKQVFUVJTD-UHFFFAOYSA-N 476.780 3.244 0 40 JGAB CN(CC(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 10281404 FANKVUBAMAONFE-UHFFFAOYSA-N 450.004 3.263 0 40 JGAB O=C(COc1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665850 IWRJZORCLWZYRN-UHFFFAOYSA-N 483.507 3.230 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 12371908 LCLDXPRBCPFQDU-UHFFFAOYSA-N 477.011 3.119 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2ccco2)N(C)C)c1 12521021 SVXBZXQLSIXCKC-FQEVSTJZSA-N 457.552 3.430 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12751816 AAARLBAMMQXUSZ-HXUWFJFHSA-N 486.396 3.459 0 40 JGAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12761238 JXKYMAUNHURRPQ-UHFFFAOYSA-N 467.588 3.327 0 40 JGAB O=C(Nc1ccccc1O)C1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1 12763825 VOMRPTLUVLJKCO-GOSISDBHSA-N 461.440 3.394 0 40 JGAB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1 12805777 JWLINDLDNVEGPQ-JIPQDLBXSA-N 466.534 3.260 0 40 JGAB COc1cc2c(c3oc(=O)c(CC(=O)NC[C@@H](O)COCc4ccco4)c(C)c13)CCC(C)(C)O2 12901394 PEJJRZOPOVQDMN-MRXNPFEDSA-N 485.533 3.043 0 40 JGAB biogenic Cc1cccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)c1 12986857 PXSNHZFFGLQWSY-LFIBNONCSA-N 450.564 3.248 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)no1 13076057 QLGGXYCKJBRNRU-UHFFFAOYSA-N 489.937 3.179 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@@H]2CCCC[C@H]21 13121027 URZLKRWPNSYYOT-GHTZIAJQSA-N 462.612 3.430 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1 13137730 WPTDMJUHAFGPDS-BJMVGYQFSA-N 477.380 3.198 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN(C)CC(=O)N2CCN(Cc3ccccc3)CC2)o1 13164359 DDTSUMORHIKTSI-UHFFFAOYSA-N 486.576 3.476 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500548 CQPHIZHDHUOYIM-XMMPIXPASA-N 460.582 3.453 0 40 JGAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13507035 OPHNDTSNDCUNGM-RUZDIDTESA-N 497.592 3.325 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13509073 HECTVXLDJMDFKM-VWLOTQADSA-N 493.514 3.242 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956626 XKAWNUZJPBQTRL-UHFFFAOYSA-N 459.601 3.493 0 40 JGAB COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1S(=O)(=O)N1CCCC1 14120226 WMWLODGLLDFOEG-UHFFFAOYSA-N 463.644 3.398 0 40 JGAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 14241934 PCLSRTRQTCHHNG-MUAVYFROSA-N 499.567 3.365 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1 15019810 OYTAGYIGSZWFHR-UHFFFAOYSA-N 463.560 3.134 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(F)cc4)c3)nc2s1 15771691 VNJYXSVSRINJEG-UHFFFAOYSA-N 482.493 3.227 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 16713726 LKCIRTOFORIBLD-JDCXBEBJSA-N 494.638 3.455 0 40 JGAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(OCc4ccccc4)cc3)nnc1n2Cc1ccccc1 16838105 DBFGNSAMJPMRMR-UHFFFAOYSA-N 492.539 3.376 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 19529778 BXGQZRQQVFJAKT-IMIIHFCZSA-N 478.476 3.119 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 19937844 PAUVEPGGMSHYEN-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 20150589 CVSIBQILJRLHST-UECWXEIQSA-N 456.539 3.249 0 40 JGAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 20291733 BIPPHLSJYQCISK-MANSERQUSA-N 453.292 3.138 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 20459862 VEUAYPNIKQXUMB-UHFFFAOYSA-N 453.486 3.343 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 21329745 AUULTVWPXGNSSK-CALCHBBNSA-N 480.608 3.285 0 40 JGAB O=C(CCSc1nnc(CN2CCCC2=O)n1-c1ccccn1)Nc1ccnn1C1CCCC1 21481346 MYYRKWSKKOVSDU-UHFFFAOYSA-N 480.598 3.217 0 40 JGAB CCn1nc(C(F)(F)F)cc1-c1nc2c3c(ncn2n1)Oc1n[nH]c(C)c1[C@@H]3c1cnn(C)c1 22706346 HAAAMVXFUITGBE-AWEZNQCLSA-N 470.419 3.077 0 40 JGAB CCN(CC)C(=O)c1cccc(NC(=O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 23004890 ADUKMIOCIUSHRD-UHFFFAOYSA-N 456.974 3.219 0 40 JGAB COc1cc(OC)cc([C@H](NC(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)c2nccn2C)c1 24024449 NPMSPJDPZRZDBJ-HXOBKFHXSA-N 480.590 3.418 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)Nc1ccc(Br)cc1 32640205 CVKZAWUUQFSNCR-DOTOQJQBSA-N 498.399 3.302 0 40 JGAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 33939869 WCWRCTTZBWSDBP-UFSHILQRSA-N 499.611 3.415 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCc1ccc(Br)s1 40039323 GHOUEFLSNIITFG-CQSZACIVSA-N 451.433 3.234 0 40 JGAB COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(Br)c1)C(C)C 40288104 WIIYUHAYBZVSJB-DOTOQJQBSA-N 453.312 3.166 0 40 JGAB O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)Nc1ccc(-n2cnnn2)cc1 56902962 RJOZQZAICHEJIW-UHFFFAOYSA-N 464.536 3.171 0 40 JGAB O=C(NCc1ccnc(OCC(F)(F)F)c1)[C@H]1CSCN1C(=O)c1c[nH]c2ccccc12 58016946 KIOWAQCJFPSFQX-QGZVFWFLSA-N 464.469 3.336 0 40 JGAB COc1ccccc1C(=O)/C=c1/s/c(=C/c2sccc2C)c(=O)n1Cc1nnsc1Cl 96920438 CDICDCIBXLPGOA-IWJUANJQSA-N 490.031 3.334 0 40 JGAB CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 97978584 IXVMHGVQKLDRKH-JONIVKBNSA-N 480.686 3.390 0 40 JGAB in-vitro CCC1=C(C)CN(C(=O)NCCc2ccccc2S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O 100070959 RNGYXSAHBVNLEG-UWUNEBHHSA-N 490.626 3.074 0 40 JGAB in-vitro COc1ccc([C@H]2c3sc(=S)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)cc1 102773521 FFEXWLQEJQCFAH-PJOZWBNVSA-N 488.612 3.372 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 222690574 KJXSDHQGHDCUDS-CQSZACIVSA-N 450.944 3.387 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222939229 WJAMVANPRSHUFC-JOCHJYFZSA-N 467.591 3.159 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222992495 NOSPFEGGMUDMMP-HXUWFJFHSA-N 483.993 3.107 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223005272 LJVRULBLFNXYTB-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB Cc1cc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1N1CCCC1=O 223752005 FYVQAOCBISXKBF-AWEZNQCLSA-N 451.495 3.193 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223857904 IDIUZXZQSPVQMD-SFHVURJKSA-N 477.602 3.098 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(OC3CCN(C)CC3)cc2)s1 224327934 RWFXNLDQNJAVQH-UHFFFAOYSA-N 487.607 3.373 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccccc1Br 224766585 RMSLNMNYGBKUTO-UHFFFAOYSA-N 480.428 3.127 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225081185 MROKTPGXLOORJO-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 225580945 NORJNNSCPMCGEN-IBGZPJMESA-N 477.602 3.150 0 40 JGAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)c1 257216095 CTBJYZFCGXYYFB-JOCHJYFZSA-N 471.561 3.099 0 40 JGAB Cc1nc2cc(NC(=O)CN3CCOC[C@]4(C3)CN(c3ccc(Cl)cc3)C(=O)O4)ccc2n1C 257235139 GWPVCVOASJLZPY-DEOSSOPVSA-N 483.956 3.201 0 40 JGAB COc1ccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCCN(C5CCNCC5)C4)nc32)cc1 257257577 KQFQXPVAAWTZGD-OAQYLSRUSA-N 463.626 3.247 0 40 JGAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1 409192382 BXXCOTKMVORGCX-OVCLIPMQSA-N 461.268 3.257 0 40 JGAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccncc1)CC2=O 958317802 OQMICTDFEXLRRU-ZEQRLZLVSA-N 476.621 3.412 0 40 JGAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3nc(Cl)nc4[nH]cnc34)C(=O)[C@@]12C 1547139345 NVQZYUZQJNDPOH-QHCPKHFHSA-N 492.879 3.310 0 40 JGAB biogenic CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)C(C)C)C(C)C)C(=O)O 2037879578 FOUNXPFRKVREIY-HSCHXYMDSA-N 470.010 3.072 0 40 JGAB Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C 915033 SDPZATPUZAEFFG-HXUWFJFHSA-N 484.574 3.286 0 40 JGAB COc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[nH]3)C2)c1 1334046 AZBKTJSPMPAXEI-IBGZPJMESA-N 472.549 3.208 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)cc(OC)c3)n2)cc1 1372836 NXJOAQYKROEWPP-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(OC)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1418832 GDMHEKNWVXRDDZ-QFIPXVFZSA-N 458.522 3.281 0 40 JGAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN(C)C)CC(=O)N21 2111179 PKTZLQGDXQMACI-BKMJKUGQSA-N 460.578 3.203 0 40 JGAB biogenic CCCCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)cc1)[C@@H](NC(=O)c1ccc(C)cc1)C(=O)N2 2616106 NDUIRSJIMVVNFH-PZJWPPBQSA-N 494.979 3.192 0 40 JGAB CN(C)S(=O)(=O)c1cccc(Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1 3372338 YKSVEOYQNMKRKA-UHFFFAOYSA-N 483.977 3.164 0 40 JGAB COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1NS(=O)(=O)c1ccc(F)cc1 3432689 VHLRAPNURYVVDA-UHFFFAOYSA-N 482.493 3.134 0 40 JGAB C[C@@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 4017005 KNMUGUAMHXGASW-NQIIRXRSSA-N 456.539 3.345 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc(OC)ccc2[nH]c1=O 6135717 UDESBYCUVPFSKQ-UHFFFAOYSA-N 482.606 3.474 0 40 JGAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6320827 IYWZSWGRYZPGGS-UHFFFAOYSA-N 453.564 3.397 0 40 JGAB CCOCc1c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)oc2ccccc12 8684422 JSOCHVVRPGVNNJ-UHFFFAOYSA-N 474.535 3.324 0 40 JGAB Cc1ccc(SCCNC(=O)COC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1 8752444 KGCXZLXNALHJBX-UHFFFAOYSA-N 489.638 3.273 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccccc1OCc1ccccc1 9138215 UZHHVSDXXJJHBD-UHFFFAOYSA-N 468.531 3.244 0 40 JGAB COc1cc2c(=O)n(C3CCCCC3)c(=O)n(CC(=O)Nc3ccc(F)cc3)c2cc1OC 9410460 BMGAWRLUWXTDSO-UHFFFAOYSA-N 455.486 3.463 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCCc3cc(C)ccc32)c(=O)[nH]c1=O 9469626 GBKLKCDNIWUVEZ-UHFFFAOYSA-N 475.593 3.213 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCN(c2ccc(O)cc2)CC1 9471150 MWAOPDBQYNDYHA-UHFFFAOYSA-N 476.562 3.128 0 40 JGAB Cc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 9507699 GQLLBXJHYFIYTA-UHFFFAOYSA-N 461.565 3.237 0 40 JGAB C[C@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 9519115 AGJKJWKPOYYMLK-INIZCTEOSA-N 494.393 3.364 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc2cc(Br)ccc2oc1=O 9545686 BBDMMVHNOYEYNY-UHFFFAOYSA-N 465.325 3.367 0 40 JGAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9721800 CKTNGYXUMMBUTB-ACCUITESSA-N 487.585 3.026 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCC(=O)NCc1ccccn1 9730834 KNGMBEZLGZQHMZ-UHFFFAOYSA-N 462.506 3.386 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NCc1ccc2c(c1)OCO2 9789291 OQKYJKYAZVWRBX-UHFFFAOYSA-N 476.624 3.143 0 40 JGAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCc1ccc(-c2ccc(Br)cc2)o1 11168829 VOYNUOUDUUAHGP-UHFFFAOYSA-N 454.280 3.029 0 40 JGAB O=C(COc1ccc(Cl)cc1)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21 12071443 YBECMDDWRZYAJL-UHFFFAOYSA-N 472.332 3.143 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@H]2CCCC[C@@H]2O)S(=O)(=O)c2ccc(SC)cc2)cc1 12285420 UYZGIAJGLJQTJZ-VXKWHMMOSA-N 478.636 3.422 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCCSc3ccccc32)c(=O)[nH]c1=O 12552862 OHTMYJILMIGEGR-UHFFFAOYSA-N 493.633 3.455 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 12568863 DZHSNKRXFBPMGM-FQEVSTJZSA-N 471.267 3.195 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)CNC(=O)Cc3ccccc3)c2)cc1C 12604551 AMNKPFKNIWOAIS-UHFFFAOYSA-N 451.548 3.402 0 40 JGAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12754168 RNZQZCZSPHJQFK-UHFFFAOYSA-N 467.494 3.374 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)CC1 12789992 DDRYSLHTVDHDBR-UHFFFAOYSA-N 487.912 3.240 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1cccc(N2C(=O)CCC2=O)c1 13012366 HJCFEIBZUVMQKS-AQTBWJFISA-N 483.933 3.460 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCC[C@H]1C)c(=O)n2Cc1ccccc1 13039234 SNXRXDRJWMUGIJ-TZIWHRDSSA-N 465.598 3.149 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)n1 13086609 PCVZVFAIHLESDT-LBPRGKRZSA-N 489.623 3.205 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(C)c1 13101139 CFKZVBSHVJIVDV-UHFFFAOYSA-N 490.536 3.033 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498670 GEQQRJNJHRACNO-JOCHJYFZSA-N 454.575 3.220 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c(Br)c1 13788075 IUUJFQRVSJGNKF-CMCWBKRRSA-N 480.362 3.497 0 40 JGAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cc(OC)c(OC)c(OC)c4)s3)CC2=O)cc1 13944328 OZCGEBUWRBPNEF-AWEZNQCLSA-N 484.534 3.345 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 13960531 ZBHONEJHHKSWRI-XMMPIXPASA-N 494.567 3.187 0 40 JGAB Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 14827429 PHTKGJMSCHZFPA-UHFFFAOYSA-N 493.651 3.499 0 40 JGAB C[C@H](c1nnc(SCC(=O)Nc2ccc(F)cc2F)n1C)N1C(=O)COc2ccccc21 15019090 FDSKDBNHNLWHCF-GFCCVEGCSA-N 459.478 3.311 0 40 JGAB COc1cc(CNCCCN2C(=O)NC3(CCCC3)C2=O)ccc1OCc1csc(C)n1 15184548 IPIPFLQDJKNFQT-UHFFFAOYSA-N 458.584 3.383 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(F)cc1 16678315 MNYRREPBAZMZLK-UHFFFAOYSA-N 473.492 3.204 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)cc1OC 16756089 DPSWCVDOFVLGML-UHFFFAOYSA-N 464.345 3.169 0 40 JGAB C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 16821373 RAWKWRBYDWBSEH-QFBILLFUSA-N 462.641 3.441 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCOCC4)n3)cc2)c1 17013671 MYEKDVSMSGNQDJ-UHFFFAOYSA-N 485.566 3.183 0 40 JGAB C[C@H](OC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(N(C)C)cc1 19471387 HUGJKJOSNFBIFF-YJBOKZPZSA-N 462.593 3.216 0 40 JGAB Cc1cc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)ccc1F 19797353 XIQKVMDUOALIBB-OAQYLSRUSA-N 466.531 3.470 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(nnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)c1 19962705 VBPPZAYKFHNANW-UHFFFAOYSA-N 487.447 3.116 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20013610 JBNXKOJZSICRBX-CQSZACIVSA-N 455.374 3.346 0 40 JGAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20112645 BRHWHRZOAMEQMP-OAQYLSRUSA-N 485.606 3.163 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(=O)(=O)N(C)C)c1 20244795 YAMYWOHISXQHNR-UHFFFAOYSA-N 494.617 3.485 0 40 JGAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC 20308212 JWZCCFWFYDVTGE-NRFANRHFSA-N 484.936 3.341 0 40 JGAB C[C@@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)C12CC3CC(CC(C3)C1)C2 20888301 XHUCARVFBHDRIB-ZJRYTYELSA-N 464.509 3.282 0 40 JGAB COc1ccc(CN2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(OC)c1OC 22932142 CFUTYCWUURYXOY-UHFFFAOYSA-N 481.637 3.311 0 40 JGAB COc1ccc(Nc2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)cs2)cc1 23955578 DHCOWZPKGZXSJS-UHFFFAOYSA-N 450.611 3.463 0 40 JGAB O=C(Nc1ccccc1-c1nc2ccccc2s1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 23996677 CYUWJRZEAHVHRI-CQSZACIVSA-N 468.560 3.067 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4cccc(C)c4)c3C)CC2)cc1 24778144 VJLHTJODGGXROG-UHFFFAOYSA-N 468.579 3.035 0 40 JGAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)[C@H]1CCCN1S(=O)(=O)c1ccccc1 25340031 IMUIZWPORCQEGY-MRXNPFEDSA-N 476.908 3.135 0 40 JGAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CCN3C(=O)c4ccccc4C3=O)C2=O)cc1C 25635839 SPAYEJWUXQZQKL-HHHXNRCGSA-N 453.498 3.395 0 40 JGAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCN(C)CC4)n(-c4ccccc4)c(=O)c23)C1 32636440 SVZRHHHUPNDEQZ-MRXNPFEDSA-N 468.648 3.438 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640112 ZMDNNQLSNKSNGH-UXHICEINSA-N 471.604 3.220 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccccc3OC)nc(O)c2C1 33331772 JDOYMXVITZRDRP-UHFFFAOYSA-N 466.563 3.489 0 40 JGAB O=C(Nc1snnc1C(=O)N1CCN(c2ccccn2)CC1)N1CCC(Cc2ccccc2)CC1 33428943 VZIKGQJCIMTHDO-UHFFFAOYSA-N 491.621 3.382 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(OC)c1 33646095 DIOKMGVDJFVYAJ-UHFFFAOYSA-N 457.531 3.149 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCc2nc(-c3cccs3)no2)CC1 35414132 JTYGDIJZNWFFML-UHFFFAOYSA-N 453.568 3.130 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2cnn(-c3ccc(OC)nn3)c2C(F)(F)F)N2CCCC2)c1 40051388 QQVVYWVWGPNWOW-GOSISDBHSA-N 490.486 3.265 0 40 JGAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nnc(SCC(=O)Nc2ccc(C)cc2C)s1 49574902 PBLSBLCALHZXHQ-MRXNPFEDSA-N 497.668 3.028 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318405 FGSREGUNSVOCKZ-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57530770 SZRAFWZIDNNQBY-OAQYLSRUSA-N 466.586 3.197 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205161 PQYNIBDRJNGUHG-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 71845471 VHMNURJEWBLSAM-UHFFFAOYSA-N 490.585 3.036 0 40 JGAB CN1CCN(Cc2cccc(NC(=O)/C=C/c3ccc(I)o3)c2)CC1 72026812 XNDKYSJEQDBHBD-SOFGYWHQSA-N 451.308 3.284 0 40 JGAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 102133911 SMMQSWKQRYIKGO-OALUTQOASA-N 477.492 3.133 0 40 JGAB Cc1nnn(C23C[C@H]4C[C@@H](CC(c5nc6c7cnn(-c8ccccc8)c7ncn6n5)(C4)C2)C3)n1 102647104 FNIANQJRSBFVLK-GAAJCNLQSA-N 452.526 3.005 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222867204 JYUNFQXMIDGZND-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)cc1NC(=O)C(C)C 223095570 FXRMZNMBJUIJCH-UHFFFAOYSA-N 477.652 3.314 0 40 JGAB CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)s1 223184691 JJXXXLVLXBXMLU-UHFFFAOYSA-N 483.409 3.471 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223590400 TVELNDQKWHHWSZ-HSZRJFAPSA-N 488.654 3.023 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCC(C)C)s2)cc1 223826705 SMEBBDMUBMCSKW-UHFFFAOYSA-N 473.580 3.285 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)ccc21 225154893 AGXWEMQKNUIGIJ-UHFFFAOYSA-N 466.560 3.035 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225262957 NHNILTPCUCDSPD-QFIPXVFZSA-N 491.629 3.488 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 225268897 UTHSMPANABYNFV-UHFFFAOYSA-N 454.017 3.031 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)s1 225524406 QMWDPGOKUNRMQX-UHFFFAOYSA-N 492.604 3.189 0 40 JGAB COc1ccc(C2(C(=O)Nc3ccc(OCCCN4CCOCC4)cc3)CCOCC2)cc1 225584516 JHPXVZRHCQHXSS-UHFFFAOYSA-N 454.567 3.483 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225749028 OYWUNSUZCQTMMW-CQSZACIVSA-N 464.569 3.010 0 40 JGAB S=C(NC[C@H]1CCCO1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1 225907375 ALDBWRFCKWSEFX-HXUWFJFHSA-N 452.628 3.495 0 40 JGAB O=C(NCc1ccc(F)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 245173956 YDRZYAVKNCUISI-UHFFFAOYSA-N 460.509 3.102 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@@]1(C)O3 245229980 JGNIQYOIBQIGCW-ZIINEKIGSA-N 479.621 3.341 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)CCCC(=O)O)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257341777 ZLXVRMLNJNXFIJ-YKBLPDKLSA-N 478.948 3.231 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260896246 MOTMERLCUFNDCD-LJQANCHMSA-N 477.602 3.090 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260939901 ZZIBKZVLNXSCAK-LJQANCHMSA-N 477.602 3.090 0 40 JGAB O=C(NCCCn1ccnc1)c1nc([C@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 306130555 JJPILHBGZFRWGO-NRFANRHFSA-N 456.550 3.371 0 40 JGAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408825552 DBRTVSPRRBIYHR-HKBKRHGFSA-N 493.894 3.389 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1OCC 408932480 CHPOOMKEAJYJDH-UWYGHVLSSA-N 478.570 3.124 0 40 JGAB NC(=O)c1ccc(CN2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)CC2)cc1 507348414 KPEQJPYPDDUBCW-DEOSSOPVSA-N 494.595 3.054 0 40 JGAB COc1c2c(c(CNC(=O)c3cccc(NC(=O)c4ccco4)c3)c3c1OCO3)CCN(C)C2 524732139 ZBMHKTPNQUBONE-UHFFFAOYSA-N 463.490 3.187 0 40 JGAB biogenic C[C@]1(N(CCNC(=S)Nc2ccccc2)C(=S)Nc2ccccc2)CCS(=O)(=O)C1 575421800 RRQMDDHMMXNXCS-NRFANRHFSA-N 462.666 3.249 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccnn2C(C)C)Cc2ccccc21 643554929 PROYFBCWXMDPPD-UHFFFAOYSA-N 455.603 3.200 0 40 JGAB COCc1ccccc1CNC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558532 OPRPPNBOCYSNSC-UHFFFAOYSA-N 493.648 3.453 0 40 JGAB O=C(Nc1cccc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 826786 PRJTZWLPCZGBFI-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)sc2c1CC[C@@H](C)C2 3309462 YUZQUUVWBYKBMX-ZIAGYGMSSA-N 497.573 3.481 0 40 JGAB CCOc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1 3445510 ONZXXCIRFYHNMZ-FDMDGMSGSA-N 466.943 3.043 0 40 JGAB CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 5392791 RHZXKSWMJHKLSM-JKSUJKDBSA-N 461.559 3.170 0 40 JGAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCCCC2)cc1 6239861 IWWXLZYUAMZXGD-DEOSSOPVSA-N 488.548 3.266 0 40 JGAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NC[C@@H]1CCCO1 6530896 VNROKDCPACJZCY-KRWDZBQOSA-N 481.603 3.079 0 40 JGAB COc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(C(=O)O)cc1OC 6905861 NQAZJSPOMKUCET-UHFFFAOYSA-N 465.491 3.262 0 40 JGAB O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1ccccc1Br 8683419 IPYDXDPUVZBCGV-CPNJWEJPSA-N 454.328 3.018 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(F)cc2)CC1 8687926 LYGATBVOTBDKMA-UHFFFAOYSA-N 474.602 3.395 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3cccc(C)c3)CC2)cc1 8708565 AXQLKFKWTKWXSS-GOSISDBHSA-N 472.563 3.169 0 40 JGAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NC(=O)Nc1ccccc1F 8880444 CSTZGPFMEWZYNK-UHFFFAOYSA-N 474.492 3.250 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 8897894 ACZCCJSYTPZVMQ-QMTYFTJSSA-N 456.502 3.371 0 40 JGAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)N1CCN(c2ccccn2)CC1 8936692 DBILMYHKANWDIZ-KRWDZBQOSA-N 470.624 3.022 0 40 JGAB COc1ccc([C@@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1 8969309 QNWBJJHDGCDUMK-XPWALMASSA-N 474.513 3.498 0 40 JGAB C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9336996 HQWDHIDBVCNHFL-HOCLYGCPSA-N 497.668 3.033 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)cc1C 9517979 CWHBNDVZBOYIAF-ZDUSSCGKSA-N 488.620 3.334 0 40 JGAB COCCCn1c(C)cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 9583142 AJKJJVSAOTUMOM-HHHXNRCGSA-N 493.560 3.009 0 40 JGAB O=C(/C=C/c1nc2ccccc2o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9596168 MKRCLNSNFJIZAQ-ZHACJKMWSA-N 461.909 3.389 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c(OC)c1 9955266 UKWWXNMHVSRAPL-KRWDZBQOSA-N 463.552 3.030 0 40 JGAB NC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCCC2 10187183 OFUWQBDPCNVXJU-NSHDSACASA-N 474.029 3.233 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Cl)ccc21 10335682 BTGGAGKFPQSGDX-QFIPXVFZSA-N 472.954 3.441 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3nnc4n3CCCCC4)cc2)cc1C 10657494 XUHLEVCVFRJFSH-UHFFFAOYSA-N 453.568 3.352 0 40 JGAB O=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)NCc1ccc2c(c1)OCO2 12080618 VMSHPAWICPWCEJ-UHFFFAOYSA-N 492.966 3.346 0 40 JGAB CC1(C)C[C@H](n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccccc3)c2=O)CCC4)CCO1 12408635 GRBFRAYPBHLECC-QGZVFWFLSA-N 467.591 3.160 0 40 JGAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1)C2=O 12521592 GTASHCFGRPGAOT-VOIUYBSRSA-N 476.021 3.167 0 40 JGAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12645418 BBBYGECDUIXKSA-UHFFFAOYSA-N 469.567 3.043 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(I)cc2)cc1 12919914 GIHFCRDOAFRREV-LJQANCHMSA-N 450.320 3.403 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13022488 RRVBYOMSKKBQQO-UHFFFAOYSA-N 477.489 3.137 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1Cl 13095751 MEAIIUSQQIZEIL-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCCn3ccc4ccccc43)CC2=O)cc1 13101906 MCVARETUPFEYFF-NRFANRHFSA-N 496.633 3.231 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508817 XKECYBPUFUWQEH-VWLOTQADSA-N 475.524 3.416 0 40 JGAB CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1cc(F)ccc1OC 13581182 JXKHKXVDJBKYDH-UHFFFAOYSA-N 492.310 3.088 0 40 JGAB O=S(=O)(c1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)nc1)N1CCCCC1 14123778 ASUANVKEUGYLGK-UHFFFAOYSA-N 457.625 3.188 0 40 JGAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl 14234988 YCHALIHBDFXBEK-NSHDSACASA-N 451.314 3.133 0 40 JGAB CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(Br)cc3c2C)c(=O)[nH]c1=O 14624300 LTLVRGMWOYMMAY-UHFFFAOYSA-N 493.358 3.029 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1 15192886 RDLFTSFXQGRHSF-UHFFFAOYSA-N 460.307 3.496 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 15343800 FSPDTHOMTMMQHZ-UHFFFAOYSA-N 471.623 3.151 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 16187557 KJEJCFUTVXNMFC-UHFFFAOYSA-N 450.988 3.450 0 40 JGAB O=C(NCCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844255 YZYHYULBOHGMES-UHFFFAOYSA-N 473.595 3.371 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3F)nc2O)cc1OC 16960046 YOGQEOYBTNKCQX-UHFFFAOYSA-N 497.501 3.041 0 40 JGAB CCc1ccc(NC(=O)[C@@H]2SC(Nc3ccccc3)=C(C(=O)NCCN3CCOCC3)C2=N)cc1 17992696 ACTRWJRVFKXQMR-HSZRJFAPSA-N 493.633 3.095 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)ccc2C)cc1 18067891 UBJQXPLXNBPXDM-OTWHNJEPSA-N 474.579 3.285 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1cccc(F)c1)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 18126960 IRFUHVHOVLZAPZ-NEWJYFPISA-N 479.471 3.301 0 40 JGAB COC(=O)c1cc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20016142 YSVQQMZYEAAOHO-CYBMUJFWSA-N 462.549 3.310 0 40 JGAB CCCN1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 20080332 VGAMSYRNBWLIOJ-QHCPKHFHSA-N 465.602 3.145 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N(Cc3ccccc3F)C3CC3)CC2)c1C 22798098 XJFAHSKOBGOTHY-UHFFFAOYSA-N 452.574 3.190 0 40 JGAB COC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(OC)c1 23123759 ZELJXPKEICMJPR-UHFFFAOYSA-N 487.574 3.367 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)C2=O)cc1 24973854 NOOZVDXBMFZHQG-UHFFFAOYSA-N 486.484 3.190 0 40 JGAB O=C(c1ccccc1)N1CCN([C@@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)CC1 25436475 ZOWXTGZZAIGCRX-LOSJGSFVSA-N 461.587 3.089 0 40 JGAB Cc1ccc(OCc2nc(CC(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)cs2)cc1 26870118 MFNYHUZNDYBFIQ-NRFANRHFSA-N 451.548 3.455 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 32116561 PWCPHCSMXRIVBY-UHFFFAOYSA-N 481.593 3.361 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 32858013 CGNVSSDXUVNCOE-RUZDIDTESA-N 473.577 3.111 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)COc3ccc4c(c3)CCC4)C2=O)cc1 33792898 MAESVJQWJAPITG-FYJGNVAPSA-N 452.532 3.415 0 40 JGAB CCOC(=O)CN(C(=O)Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O)c1ccccc1 40051195 MQHSROOYKRLRNX-UHFFFAOYSA-N 499.449 3.197 0 40 JGAB c1ccc(-n2ncc(CN3CCC[C@@H](c4ccn(Cc5cnn(-c6ccccc6)n5)n4)C3)n2)cc1 40158885 FFQUBPXXPBEBOL-OAQYLSRUSA-N 465.565 3.472 0 40 JGAB COc1ccc([C@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1OCC(N)=O 40283781 LZUYLHNSIJKGNZ-OAHLLOKOSA-N 453.426 3.311 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414985 VLUHJWJXYPETQM-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)CNC(CC)(CC)c2ccc(Cl)cc2)c(=O)[nH]c1=O 58224975 NDOFOZASPLDDRZ-UHFFFAOYSA-N 464.010 3.230 0 40 JGAB COc1ccccc1-c1nc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)n[nH]1 59403666 YXTASRWOUWLSOP-HOTGVXAUSA-N 469.567 3.399 0 40 JGAB O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc(OC(F)(F)F)cc1 67336850 QPFVTQYVLDIWGF-UHFFFAOYSA-N 452.364 3.280 0 40 JGAB CN(C)C(=O)[C@H]1CCCN1C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 83843962 IJMGSVNOLMZSLR-RDPWEWGOSA-N 461.971 3.233 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(-c2ccccc2)cc1 89851169 BNFSDDHPFBDSDH-UHFFFAOYSA-N 453.539 3.438 0 40 JGAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4cccs4)CC3)O2)c1 96036628 RUDDYENZKRELOZ-NRFANRHFSA-N 452.580 3.160 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21)Nc1ccc(Cl)cc1Cl 100032973 VMSKQADEBYZSIS-CVEARBPZSA-N 454.220 3.204 0 40 JGAB Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 101341840 PNNVVBHWTLDTAA-ZQAYVECASA-N 455.436 3.445 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222729128 APLHKYOHEZJIOZ-IBGZPJMESA-N 489.638 3.102 0 40 JGAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223166686 VAINGTJQIODXKX-ZEQRLZLVSA-N 492.601 3.433 0 40 JGAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196222 IIISFROZQNEGBT-DNQXCXABSA-N 463.607 3.273 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223212928 ALELNZQQYXAGDL-LJQANCHMSA-N 483.993 3.107 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 223543417 JORHPVRPNRDKPN-UHFFFAOYSA-N 490.954 3.315 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1 223657878 NWZHXXRLMWZCPQ-UHFFFAOYSA-N 455.536 3.094 0 40 JGAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1C 224428454 AUIWSJHVTFTPOC-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 224479646 AQRYANVDPKQQDC-FQEVSTJZSA-N 466.987 3.360 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 224551743 ICTCCJUWKGXGHJ-UHFFFAOYSA-N 493.629 3.415 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224716227 QRKCBNDCBNLMOT-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccccc3CN3CCCCC3)ccc21 224853017 AVRHUTYRWWAPDQ-UHFFFAOYSA-N 453.608 3.450 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225044446 ZATQMJRKDMQNTC-PMACEKPBSA-N 499.633 3.252 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3F)S(C)(=O)=O)ccc21 225169897 QKNBUQJSZLAEBY-UHFFFAOYSA-N 455.508 3.327 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c(C)c1 225239160 BGHMJZDBLTYMLY-HXUWFJFHSA-N 466.559 3.455 0 40 JGAB CCc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225239394 GBBAIDKPBDEKLP-HXUWFJFHSA-N 466.559 3.401 0 40 JGAB COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(C(F)(F)F)n1 225902391 MTRGFRNYPAXZIF-UHFFFAOYSA-N 454.522 3.145 0 40 JGAB COCCNc1oc(CCS(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(F)cc1 256055411 GCSDNQDCOYAPKQ-UHFFFAOYSA-N 482.555 3.030 0 40 JGAB CN1CCN(C(=O)C2(C)CCN(c3ncccn3)CC2)C[C@H](Cc2cnc3ccccc3c2)C1 257253453 JYZLYCIVJROOBP-JOCHJYFZSA-N 458.610 3.264 0 40 JGAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(c3ccccc3)CCOCC1)C2 257307026 SWXYFDQVYCRLCJ-INNMJMHTSA-N 461.606 3.145 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260868673 DNSKBDQWKGXMOP-RTWAWAEBSA-N 473.639 3.419 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1OC 408559989 NXXTUCONHZTFLU-OAQYLSRUSA-N 474.623 3.389 0 40 JGAB COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408575741 FQJQVMCQLWZVAI-KRWDZBQOSA-N 479.558 3.444 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 408593832 OLQAUGZSZCKZHZ-UHFFFAOYSA-N 452.960 3.265 0 40 JGAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408652920 PFDHJLKPHUMHLE-FHQLIMNDSA-N 464.905 3.396 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 409218303 TVMPLBNSDZGNAE-UHFFFAOYSA-N 453.568 3.147 0 40 JGAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 575420617 CXPCMUHYIIVZEK-NRFANRHFSA-N 476.620 3.452 0 40 JGAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)C2)c1 585273463 PWCJSCZGYYYMLR-RUZDIDTESA-N 474.001 3.458 0 40 JGAB Cc1onc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c1CN(C)C 643554475 KFSMVVJRPVNRHG-UHFFFAOYSA-N 469.630 3.402 0 40 JGAB COc1ccc([C@H](CC(=O)Nc2ccc3nc(O)[nH]c3c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089597 QHYXWPMRBDZZIU-HNNXBMFYSA-N 495.488 3.422 0 40 JGAB O=C1CCN(C(=O)C2=CCCC2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1 1616031800 BESWCDDEJFKAMP-UHFFFAOYSA-N 463.916 3.486 0 40 JGAB CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC1CCCCC1 679651 ZYQOYBZOWCSTEN-UHFFFAOYSA-N 452.353 3.011 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1ccccc1)OCCO3 891232 RTKPHICVPPKSGW-UHFFFAOYSA-N 494.617 3.221 0 40 JGAB COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1 933295 UMUBAUHIFPZMRS-UHFFFAOYSA-N 476.576 3.120 0 40 JGAB O=C(CSc1nnc2ccc3ccccc3n12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1924279 AVOZTUODVWAYPB-UHFFFAOYSA-N 467.576 3.398 0 40 JGAB CCCCCn1c(CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)nc2ccccc21 2140560 XPBUROMIJTVLJO-AIDNLNPPSA-N 473.570 3.239 0 40 JGAB biogenic COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(C)C2 3006895 GNVFXTJICPZNLT-UHFFFAOYSA-N 491.635 3.340 0 40 JGAB COC(=O)c1ccc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 3266518 VCTIOJJYHLOKSA-UHFFFAOYSA-N 457.577 3.069 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c1 3375957 ZLNWVMDQZPGRGD-UHFFFAOYSA-N 450.822 3.062 0 40 JGAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccccc2)CO1 4295441 GHVVXYUMOHKPEU-UHFFFAOYSA-N 464.547 3.475 0 40 JGAB CCOc1ccc(N(CC(=O)NCCC(C)C)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6600905 KCNNMDQYFMBSLR-UHFFFAOYSA-N 468.533 3.073 0 40 JGAB COC[C@H](C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 8937507 KLEUZRCCFDYPOF-AWEZNQCLSA-N 462.428 3.261 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)ccc21 9094905 QHJNJJUAKCTMDA-UHFFFAOYSA-N 480.546 3.074 0 40 JGAB C[C@H](NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1cccs1 9202070 KAXNUFJSFYDZHY-KRWDZBQOSA-N 477.590 3.462 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1=O 9223994 AKGQQPYWTWVTLC-DOTOQJQBSA-N 470.576 3.492 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1cccc(Cl)c1 9381104 ZPDKCGQGHAWENB-UHFFFAOYSA-N 480.011 3.106 0 40 JGAB Cc1sc2ncnc(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1C 9442680 DKHZPTFOAXZMJK-UHFFFAOYSA-N 463.606 3.304 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccc2c(c1)OCCO2 9467621 MGWJSYMXJADBNG-OAHLLOKOSA-N 482.514 3.478 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)cc1F 9665365 XDPUDYDOMOOZML-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 9738635 BVQLEUQEWRLORL-KRWDZBQOSA-N 497.573 3.384 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1 10187195 KYEWFSULTOGTEG-JQWIXIFHSA-N 488.056 3.479 0 40 JGAB COc1ccc(C(=O)Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)cc1OC 11666240 MKZWIUBPXVNILB-UHFFFAOYSA-N 492.557 3.257 0 40 JGAB CC1CCN(c2nnc(SCC(=O)N3CCc4ccccc4C3)n2C[C@@H]2CCCO2)CC1 11748214 DRLXTAVYKMCVBA-NRFANRHFSA-N 455.628 3.370 0 40 JGAB COc1cc(NC(=O)Cn2cnc3c(sc4nc(C)cc(C)c43)c2=O)cc(OC)c1OC 12414949 PQARZONMEWWPBW-UHFFFAOYSA-N 454.508 3.288 0 40 JGAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12485717 JHDGQFXZNGZXLM-RCZVLFRGSA-N 493.535 3.214 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c1 12556610 UVVBLSHSWGIQMQ-UHFFFAOYSA-N 454.552 3.242 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1OC 12675544 XYZVAGBSGIPKBT-UHFFFAOYSA-N 480.586 3.446 0 40 JGAB CCN(C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12768488 CENKPEOYAMBCDV-UHFFFAOYSA-N 498.543 3.478 0 40 JGAB O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1nnc(-c2ccccc2Cl)s1 12881520 NAGDUCXBVIEAPC-UHFFFAOYSA-N 481.921 3.492 0 40 JGAB COc1ccc(C[C@@H](NC(C)=O)C(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 13084747 KDSHXCLJAZNXNU-XMMPIXPASA-N 465.594 3.025 0 40 JGAB Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc3c(c2)OCO3)c1 13100750 FAJDJWPGPVESSE-QHCPKHFHSA-N 491.569 3.411 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)c(=O)[nH]c1=O 13109551 VCYSDHXKZCWPRQ-XLIONFOSSA-N 495.605 3.046 0 40 JGAB CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 13138168 ZJROOPLVTIZAKK-UHFFFAOYSA-N 464.499 3.095 0 40 JGAB Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1S(=O)(=O)N1CCOCC1 13164172 QTPWWTFQRNJSBA-UHFFFAOYSA-N 469.519 3.114 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13506375 JEYCYOOMMMTBFM-QFIPXVFZSA-N 475.586 3.282 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1cnc2ccccc2c1 13573066 NAQAXFPUGKNSRY-DOTOQJQBSA-N 450.589 3.472 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NCc3ccco3)c1)O[C@@H](C)C2 14118154 URXRQLDAVKWPMQ-INIZCTEOSA-N 470.547 3.410 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(C(=O)CSCC(=O)Nc3ccc(C)cc3C)CC2)cc1 14245925 DUJHZYGCWGCZMP-UHFFFAOYSA-N 468.623 3.066 0 40 JGAB COc1ccc(CCN2C(=O)[C@](NC(=O)C3CC3)(C(F)(F)F)N=C2c2ccccc2)cc1OC 19939475 WWJGAPRRTBKXPZ-QHCPKHFHSA-N 475.467 3.320 0 40 JGAB O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1 20002301 SEYIJXHYSMEPCO-UHFFFAOYSA-N 473.414 3.102 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1C 20009039 IVPYDNDGBYFFIV-QFIPXVFZSA-N 468.575 3.218 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20041945 FFUJTFNDZYAIAX-UHFFFAOYSA-N 495.395 3.416 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150821 OCNWRXNIOBQHCZ-FBROZUCGSA-N 484.549 3.143 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1F 20193962 BHKOVMJCPQNJLF-UHFFFAOYSA-N 481.550 3.273 0 40 JGAB CC(C)(C)c1ccc([C@H](N2CCOCC2)P(=O)(N2CCOCC2)N2CCOCC2)cc1 20468118 XYFKTNWRFDRBKW-JOCHJYFZSA-N 451.548 3.172 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1 22510578 HCRVGOYAAPANHZ-FQEVSTJZSA-N 484.405 3.178 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)CC1 22712777 UFKXLEXIOYGKMU-UHFFFAOYSA-N 476.570 3.127 0 40 JGAB C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22791510 BFJPHYLNJKHDSM-HNNXBMFYSA-N 452.452 3.428 0 40 JGAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1=O 23077394 RUMGPXUDKWMJNI-MOPGFXCFSA-N 487.597 3.225 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 23079655 SQXTURRAPFKELA-NTKDMRAZSA-N 483.565 3.346 0 40 JGAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N(CCn1cccn1)c1nc2ccccc2s1 23144691 AQCYRJRIFYAKIT-KRWDZBQOSA-N 487.632 3.441 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 24607856 UBCKUWLCBCDXHU-UHFFFAOYSA-N 498.488 3.213 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21 25049901 JBIKDVNDKLZPOZ-SFHVURJKSA-N 462.428 3.217 0 40 JGAB COc1cc(COC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC 26780697 BAAORHUACDAGAL-FQEVSTJZSA-N 484.515 3.431 0 40 JGAB Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(N5CCOCC5)nc4)CC3)c2c1C 28958858 PASDYZUPQJIHEB-UHFFFAOYSA-N 452.584 3.395 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c(OC)c1 30625564 CZWHTEZWMOBRCZ-OXJNMPFZSA-N 454.523 3.438 0 40 JGAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 33563528 PTQYGEVIQCEVIL-QGZVFWFLSA-N 499.040 3.400 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 34800081 JOHMGDNDLZMDDJ-UHFFFAOYSA-N 467.922 3.365 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCCC(=O)Nc1ccc(Cl)cc1 40156005 CBSMPJFIKDPDDB-UHFFFAOYSA-N 478.014 3.422 0 40 JGAB CC[C@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 41105053 HZEQHGCTBHQHPQ-YOEHRIQHSA-N 456.568 3.303 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1 43751623 HGEGRNMFNQVKTN-AZUAARDMSA-N 463.559 3.217 0 40 JGAB biogenic CC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641216 XDFPKZPMXYZZGT-QHCPKHFHSA-N 462.554 3.323 0 40 JGAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 62575417 DOOBSTHOPDPILY-UHFFFAOYSA-N 485.613 3.277 0 40 JGAB CCCCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)C1 62588263 MUTSFBLJGJKLLG-VWPQPMDRSA-N 493.670 3.033 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1 67207151 UPKATUZQCRWKER-UHFFFAOYSA-N 483.933 3.352 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286142 DQVKKRBCNPAUKX-QHCPKHFHSA-N 470.520 3.267 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(NC(=O)N4CCCC4)c3)C2)s1 71817144 UMQLFIIHILBNAL-IBGZPJMESA-N 490.651 3.401 0 40 JGAB COc1ccc(CN(Cc2ccc(OC)cc2)[C@@H]2CO[C@H](CNC(=O)CC(C)(C)C)[C@H]2O)cc1 77263756 ROZYTLBQMGABOI-MZKUHISZSA-N 470.610 3.387 0 40 JGAB biogenic,in-vitro COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccccc1 197550192 VNDWBHUGWUCNEN-HMAPJEAMSA-N 457.511 3.483 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)n2)cc1 223288056 ARFCIBHQRKAYSG-UHFFFAOYSA-N 488.566 3.007 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223590449 TVELNDQKWHHWSZ-QHCPKHFHSA-N 488.654 3.023 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223732662 MRCUPYZWDQDBNV-SFHVURJKSA-N 475.586 3.068 0 40 JGAB O=C(NCCOc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224232010 IPHGXIFKLJWUBD-HSZRJFAPSA-N 470.522 3.118 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224508723 VGFTZLHXUJRJRP-QFIPXVFZSA-N 487.666 3.465 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 225003813 LZKWSGASMDRPMI-JOCHJYFZSA-N 471.623 3.136 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225005456 DNSKBDQWKGXMOP-LEWJYISDSA-N 473.639 3.419 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225106051 DJWGXFMRVGVAQK-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502302 HOEIGHNURSFCFR-NRFANRHFSA-N 473.639 3.320 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 245242253 RNWRRQDKHHSLOB-VLAJYWOVSA-N 482.536 3.198 0 40 JGAB CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1 257302180 SBUUBEOUCSEOTD-VJTSUQJLSA-N 458.505 3.399 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260877950 HMLDQPGGAHBXPG-WOJBJXKFSA-N 489.638 3.183 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260896312 MSMUQSWFUZEQRM-LJQANCHMSA-N 491.629 3.344 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 261034485 XSONRPNPYLQQHI-RTWAWAEBSA-N 487.666 3.390 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408627015 XILWFQRXQGLORL-HNNXBMFYSA-N 486.421 3.326 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1 408653105 HYIRLPWYYPSJPS-IBGZPJMESA-N 452.507 3.133 0 40 JGAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409160738 IPSBOMVPGRSAGC-KGENOOAVSA-N 481.530 3.124 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@H](C4)CN4C(=O)CCC[C@@H]54)c12)OC(C)(C)CC3 524730078 UYJNVGGQHLGTTG-HBFSDRIKSA-N 494.588 3.443 0 40 JGAB biogenic Cn1c(=O)n(C)c2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc21 604418550 QYEIROHOYHOJJB-DEOSSOPVSA-N 481.512 3.021 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4c(c3)OCO4)CCO2)C1=O 643555771 FEUOYEYNZLDYGN-MHZLTWQESA-N 480.561 3.280 0 40 JGAB Cc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c(C)c1 1549166846 JKGCQNBRPPABCL-XMMPIXPASA-N 475.589 3.005 0 40 JGAB CC(C)CN(CC(=O)O)C(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1CCCCN 2037879018 CKOVOJSZAJOOTR-UHFFFAOYSA-N 481.641 3.400 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374465 FERWITASQSLDEE-QHCPKHFHSA-N 490.564 3.240 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(C)c1 2095337 WRHIPTMEZUIPTO-HBFSDRIKSA-N 454.596 3.046 0 40 JGAB biogenic COC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2OC)sc(C)c1C 3381096 ZLPUZEGZIARDJW-UHFFFAOYSA-N 453.948 3.323 0 40 JGAB O=C(Cc1cccs1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 6507076 VVZNVRLAEDGUIC-OAHLLOKOSA-N 452.515 3.125 0 40 JGAB O=C(COc1ccccc1)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1 8607398 JOZSLDWCJXLHJW-UHFFFAOYSA-N 476.514 3.403 0 40 JGAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8709941 SULGQUQZEJDQGQ-UHFFFAOYSA-N 460.925 3.238 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)/C=C/c1ccc(-n2ccnc2)cc1 8824868 WPBPLTRTRJNVRQ-JXMROGBWSA-N 452.898 3.145 0 40 JGAB CCOC(=O)C1=C(CSc2nc(C)nc3sc(C(=O)OCC)c(C)c23)NC(=O)N[C@@H]1C 9315672 DZWXQKBIQASKCW-SNVBAGLBSA-N 464.569 3.095 0 40 JGAB COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c1 9519871 BFEWRKKHVYRKLN-UHFFFAOYSA-N 483.590 3.321 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(c2nc3ccccc3o2)CC1 9531251 JHJYOIUCLRNMFG-UHFFFAOYSA-N 499.589 3.454 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)NC[C@H]4COc5ccccc5O4)c(=O)c3s2)cc1 9575690 GFPONOONGRLWOS-KRWDZBQOSA-N 463.515 3.090 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccc(Br)cc1 9591248 JNOAYMZSPIFMKZ-CYBMUJFWSA-N 479.714 3.022 0 40 JGAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2cccnc21 9831040 YBFRQKRRAFZWBY-UHFFFAOYSA-N 464.909 3.297 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 9835025 UFAMBCVJRRKPRH-UHFFFAOYSA-N 470.016 3.340 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc4ccccc4c3)CC2)cc1OC 9953301 MKUSBCUKLFPDST-UHFFFAOYSA-N 486.615 3.482 0 40 JGAB CCOc1c(Br)cc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1OC 10374893 GLAMCQCNNIBDJM-UHFFFAOYSA-N 497.411 3.440 0 40 JGAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)CC2 10705369 NAQUYAWTUPKEEL-UHFFFAOYSA-N 460.596 3.119 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(OCc2cscn2)cc1 11500530 MSXROJKTYQJBRR-HXUWFJFHSA-N 486.571 3.099 0 40 JGAB CCN(CC)C(=O)CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1 12397284 QVIGBIJKDWVRLN-UHFFFAOYSA-N 475.593 3.174 0 40 JGAB NC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)c2ccccc2O1 12507045 RJWFZKABWZKJDT-UQNNOOFXSA-N 454.486 3.206 0 40 JGAB C[C@H](CNC(=O)c1ccc(CCNS(C)(=O)=O)cc1)c1nc2ccccc2n1C(F)F 12556741 WCWCEQCPULKDBR-CQSZACIVSA-N 450.511 3.057 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1Cl 12650184 GKWNRYNTTVSRMR-FPYGCLRLSA-N 455.363 3.344 0 40 JGAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(C(=O)C(C)C)CC3)CC2)c2ccccc12 12777864 OAYSUYJRDMVECA-UHFFFAOYSA-N 451.567 3.027 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 12845902 KXMSDHIEHYXUSB-SFHVURJKSA-N 450.944 3.159 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)cc1 12905575 COIVDGHTCIRNAI-UHFFFAOYSA-N 475.517 3.394 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccccc3OC)no2)ccc1C 12917345 GZPJATARDFKSIL-UHFFFAOYSA-N 459.524 3.441 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](CC)c3nnnn3C3CCCC3)cc2c1 13496024 SALGFBQEHYFIQM-JOCHJYFZSA-N 454.575 3.364 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCN3CCCCCC3)Oc3ccccc32)cc1 13670575 FSSAUGXBKJMAKZ-XMMPIXPASA-N 471.623 3.334 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(OCc2ccccc2)cc1 14153353 ARUDKQSGXZLGAH-UHFFFAOYSA-N 454.504 3.399 0 40 JGAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1C 14168230 XDROIZBMTXTAHU-DEOSSOPVSA-N 492.645 3.160 0 40 JGAB O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14252258 GUQHUTBBVGHSCG-UHFFFAOYSA-N 464.412 3.454 0 40 JGAB Cc1ccccc1NC(=O)[C@H](C)n1nc(-c2ccc(C)c(S(N)(=O)=O)c2)c2c(c1=O)CCCC2 15860631 DQNZWBMXUMDLHW-KRWDZBQOSA-N 480.590 3.253 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 15971747 BKZNMBPJPLQYGO-DFIMXKNXSA-N 480.499 3.475 0 40 JGAB COc1ccc([C@H](NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c2nccn2C)cc1 16473973 OGOWFKCKEVVCNN-QHCPKHFHSA-N 498.605 3.178 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 17917916 LOJJPWKBRGMWBN-ZFFYZDHPSA-N 481.508 3.465 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19502027 QPSDGQWNXJKTCR-MTPWMDRRSA-N 494.544 3.068 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1Cl 20047972 FMIOKOOLJNRDRB-UHFFFAOYSA-N 487.361 3.443 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCNC(=O)c2cccc(C)c2)c1 21197154 ZJAUJHDCHLQLKZ-UHFFFAOYSA-N 486.638 3.384 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccccc1C(=O)c1cccs1 21480353 FPVJZTOXZXZRNK-GOSISDBHSA-N 483.567 3.356 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](c1cccs1)N1CCC(C)CC1 22810653 LMEHFQWKCDMTKC-TZIWHRDSSA-N 450.674 3.484 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)cc1 22997505 IWGJWCUJVKQCAB-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc2c1 22998366 OBTAACWOOFCRKG-UHFFFAOYSA-N 455.536 3.055 0 40 JGAB Cc1cccc(CN2CCN(C(=O)COC(=O)C3CCN(C(=O)c4ccc(F)cc4F)CC3)CC2)c1 25060020 WKEKAFBCRIQDQF-UHFFFAOYSA-N 499.558 3.013 0 40 JGAB CCOC(=O)C1=C(CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)NC(=O)N[C@H]1c1ccco1 27190531 XGQGMMKVSQYSMA-LVXARBLLSA-N 488.500 3.071 0 40 JGAB COc1ccc(CN(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)C2CC2)cc1 27721124 CYIZBQSZOVTTHP-DEOSSOPVSA-N 452.532 3.358 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCCC3)C2)s1 32903992 PYVSWFNHGUEEJH-OAQYLSRUSA-N 461.653 3.369 0 40 JGAB O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCC[C@H](c3nnc4ccccn34)C2)CC1 32904407 TULVWHUOBZHJOD-KRWDZBQOSA-N 453.493 3.266 0 40 JGAB CN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)NC1=S 39556690 KAYLMWXYWUGKBN-APSNUPSMSA-N 473.352 3.001 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccc(Br)cc1F 40477987 ZQSYYGHGPGAJPV-UHFFFAOYSA-N 491.708 3.230 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccon3)n2)c1 41104896 WUIJBKPHVBBITG-HNNXBMFYSA-N 467.507 3.015 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 48341125 NDEFSIJQRIGKLJ-INIZCTEOSA-N 455.989 3.030 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccccc4OC)no3)c2=O)c1 48986284 MCKVAGDXGTZOBU-UHFFFAOYSA-N 476.514 3.389 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3F)CC2)c2cc(OC)ccc2n1C 61947400 UPWGWGOEZBIDDY-UHFFFAOYSA-N 468.529 3.263 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N2CCOc3ccc(C)cc32)c1=O 67205572 ZYCROUVHASSFBD-UHFFFAOYSA-N 477.542 3.016 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1 67318253 FSJXGEDYEYQSKU-UHFFFAOYSA-N 467.485 3.439 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1)c1ccco1 71839223 UKNJPSQTECOKSY-RBBKRZOGSA-N 451.567 3.308 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1cc(C(F)(F)F)ccc1Cl 101388173 IDCSWVOQDAOJGU-HZPDHXFCSA-N 469.782 3.430 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222904514 VZSYOCYJHWQCTJ-NRFANRHFSA-N 473.639 3.055 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)s2)cc1 223096528 FFRLMVXOFHQHOM-UHFFFAOYSA-N 476.580 3.407 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223147807 XINCYENEIFDGHG-JOCHJYFZSA-N 473.639 3.483 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223452524 PHLDTDLWUXSKDW-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223586917 IXJUQDITGSWAMC-HXUWFJFHSA-N 481.618 3.322 0 40 JGAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Cl)c(C(=O)OC)c3)n2)cc1 223615873 RKLOCCJIVIRMCM-UHFFFAOYSA-N 465.915 3.396 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 223710514 IOJFAGLUNDKPBI-UHFFFAOYSA-N 480.892 3.329 0 40 JGAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 224515358 XTRNDGDQSGXUIC-RUZDIDTESA-N 496.585 3.409 0 40 JGAB CC(=O)N1CCN(C(=O)c2ccccc2CN2CCOCC2)[C@@H](c2ccc(OC(C)C)cc2)C1 257282217 OSXPYUGFCFMNOB-AREMUKBSSA-N 465.594 3.352 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 261016086 VFZXLLCEFFJMKL-IRXDYDNUSA-N 498.020 3.432 0 40 JGAB O=C(NCc1ccncc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408586644 AUTCUNZXWUZPPQ-FQEVSTJZSA-N 474.380 3.050 0 40 JGAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 408653049 HIUNLRJRGUGASH-AWEZNQCLSA-N 497.857 3.342 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408778040 PDAGZEFVCJRJOI-VLOXRPPESA-N 466.534 3.254 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccccc1Cl 408835297 YHISAMYVONFMRE-JCAJYURWSA-N 484.961 3.166 0 40 JGAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCc1nc(Cc2ccc(Cl)cc2)no1 524733802 QDEADJCAJWFYHO-FKRCVWNDSA-N 480.952 3.473 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OCCCn1ccnc1 585272058 KZRNNEHJSXXOOO-HHHXNRCGSA-N 481.593 3.312 0 40 JGAB COCCC(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 585287057 SCOJWDVCNJHIPQ-HSZRJFAPSA-N 452.979 3.064 0 40 JGAB CCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(SC)cc2)cc1 839949 DGRLSQGYZPHCAL-LJQANCHMSA-N 464.609 3.298 0 40 JGAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1C(=O)OC 903352 IUWBKHVMBSPLGP-UHFFFAOYSA-N 456.524 3.403 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(=O)OC)c3)cc2c1 914215 KZVSDGSKEHVBOE-NRFANRHFSA-N 484.574 3.247 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 914393 OKOGSOYWJWUVPR-FQEVSTJZSA-N 484.574 3.301 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccc(NS(C)(=O)=O)cc1 928803 PDDHJBVCOCYGTF-UHFFFAOYSA-N 474.612 3.133 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1OC 2629969 GLJHSXKZRBOHHQ-HXUWFJFHSA-N 480.290 3.011 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)sc2c1CCC2 2652392 OOWADTDKXWMPFD-UHFFFAOYSA-N 478.526 3.127 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1nc(-c2ccccc2)cs1 3288080 YMMKHPSPJGNHFH-UHFFFAOYSA-N 491.616 3.454 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1cc(=O)n2ccsc2n1 3533936 FMAVBUXMKQIFOV-UHFFFAOYSA-N 489.509 3.308 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6481348 ZLNBHNTZQQPRCJ-INIZCTEOSA-N 461.563 3.228 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C1CCCCC1 6507136 OEZIMPJNTXNEPX-OAQYLSRUSA-N 498.628 3.356 0 40 JGAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)CSC)[C@H]1C(=O)N2 8296700 YZTBDYUFWBHNJO-PXNSSMCTSA-N 459.955 3.030 0 40 JGAB biogenic,in-vitro C[C@H](NC(=O)CCCCC(=O)N[C@@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 8431490 JZIOBQGYAHYVKQ-BYIOMEFUSA-N 468.550 3.236 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1=O 8860812 NTXFATGTKIQFMO-NDEPHWFRSA-N 495.539 3.033 0 40 JGAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 8917552 FEXNDJDPFQWFKM-KSFYIVLOSA-N 483.542 3.323 0 40 JGAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccccc1-c1nn2c(C)nnc2s1 9064707 MJVHUXBCKDVRTB-UHFFFAOYSA-N 454.537 3.305 0 40 JGAB CCn1c(C)cc(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C 9201294 OLDKLFWEYIHBLJ-UHFFFAOYSA-N 460.474 3.238 0 40 JGAB C[C@@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1nccs1 9263461 QYQOUGSFOJEBHM-LLVKDONJSA-N 450.977 3.017 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)ccc1C 9388763 ZHISGXVGEKXRIJ-UHFFFAOYSA-N 462.535 3.438 0 40 JGAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2cnccn2)CC1 9389990 HMCVFAAWGWKEAV-UHFFFAOYSA-N 454.534 3.359 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cc1 9440381 OZZUNJSGSPMURN-QZTJIDSGSA-N 474.579 3.182 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(F)c(F)c3)C(C)C)CC2)cc1 9459228 KUVSJCUQHGDCKD-QFIPXVFZSA-N 493.576 3.453 0 40 JGAB COc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1 9578452 WHRGVTNVOPBCGO-UHFFFAOYSA-N 476.562 3.145 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc(C3CC3)nc21 9620053 XVMXHRACJXKILQ-UHFFFAOYSA-N 459.597 3.098 0 40 JGAB COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749289 XKAXZEBWNFIYFW-FQEVSTJZSA-N 473.595 3.000 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 9783591 GSFIALGNADMDCU-UHFFFAOYSA-N 459.955 3.211 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)n1 9847219 RGEGOXZWZHZDCM-UHFFFAOYSA-N 461.931 3.066 0 40 JGAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4ccc(OC)cc4s3)CC2)cc1 10218798 AUSANCGZUWTNEA-UHFFFAOYSA-N 489.619 3.216 0 40 JGAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)Cc1ccc(-c3ccccc3)cc1)CC2 10705492 XTJJTLZKULUIHJ-UHFFFAOYSA-N 494.613 3.418 0 40 JGAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCOCC2)nc1 11117314 JBJZWAFZWSWWRD-KRWDZBQOSA-N 466.485 3.056 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccco1 11614301 SXYXBSKLHBEBDI-MUMAZLPKSA-N 473.348 3.154 0 40 JGAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c12 11867008 QBVWBLAHPAITMF-DCFHFQCYSA-N 484.593 3.093 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)cc1 11913714 JNRAQFOWDCFHBO-GOSISDBHSA-N 496.589 3.304 0 40 JGAB Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O 12602080 SATBGYKKMBWKLF-SXLOBPIMSA-N 456.562 3.411 0 40 JGAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCn1c(=O)oc2ccccc21 12687140 YDYCVGRHBSXBJL-UHFFFAOYSA-N 473.551 3.197 0 40 JGAB CC[C@H](C)[C@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)C(=O)OC 13015484 LKKAMFJSKWOHLH-UGSOOPFHSA-N 459.593 3.458 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1 13069386 WKEOZGZNQHFLJH-GOSISDBHSA-N 464.031 3.476 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1 13071751 SYZYOTTYTMUWOA-IBGZPJMESA-N 472.954 3.468 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13150814 RCSDWUPTPXYGFK-XMMPIXPASA-N 476.533 3.246 0 40 JGAB CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(OC)c(OC)cc1Br 14374732 OZNJPGLDBFCILZ-UHFFFAOYSA-N 471.373 3.288 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1 15019820 QOOVJMRWONOSRX-UHFFFAOYSA-N 463.560 3.134 0 40 JGAB CCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O 15226001 JMITTYWKVWPFLX-UHFFFAOYSA-N 474.608 3.096 0 40 JGAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](C(C)C)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959847 BOXYVJIHBRRNLB-UVPKRVSESA-N 451.954 3.268 0 40 JGAB biogenic Cc1ccccc1CSc1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)s1 16751841 PSBHIKGJXBBBPB-UHFFFAOYSA-N 455.974 3.238 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)cc(OC)c1OC 16756160 WCTZNHAJRGSBGK-UHFFFAOYSA-N 494.371 3.178 0 40 JGAB CCOc1ccc(C(=O)N2CCN(C(=O)c3cn(CC)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1 16838989 XQVFWLHZZXUGGD-UHFFFAOYSA-N 499.571 3.156 0 40 JGAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3ccc(C)cc3)c2n1 16847708 IVUJRPIAWYOJQJ-UHFFFAOYSA-N 485.504 3.350 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 19856881 TUOQCWRJJYKMEH-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1OC 20005828 XFGGVPKIBJGRKV-OAQYLSRUSA-N 472.538 3.049 0 40 JGAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Br)c1 20019050 MTVWVRJKUBETPK-HNNXBMFYSA-N 467.385 3.490 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H](Cc1c[nH]c3ccc(O)cc13)N[C@@]21C(=O)Nc2ccccc21 20758902 YWCNVCLVXXKACE-FLSMRUOLSA-N 478.508 3.041 0 40 JGAB biogenic COc1ccc(CN2CCN(CN3C(=O)N[C@](C)(c4cc5ccccc5o4)C3=O)CC2)cc1F 22781783 UMAPHWSXIHAFBS-RUZDIDTESA-N 466.513 3.123 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 23708234 HQUWHDFPMDHEPW-HXUWFJFHSA-N 471.513 3.333 0 40 JGAB COC(=O)c1cc(NC(=O)CN2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cn1C 24983340 WDOQJOJHAOFLMR-INIZCTEOSA-N 453.539 3.410 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)s1 25480595 OKLBLSWEEDDGQW-LJQANCHMSA-N 461.609 3.087 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2cccc(C)c2)c1 27100723 BZPFGLOXHOKWEI-HSZRJFAPSA-N 480.586 3.444 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4OC)c3N)c(C)o2)c(OC)c1 33291747 SRNPASQFELMQBY-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325387 SDVIBAGEZPWWFT-MRXNPFEDSA-N 454.577 3.425 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)OC(C)C)c(Cl)c3)C2=O)o1 35044190 QNEMKVXGHSBKDL-SXGWCWSVSA-N 476.869 3.143 0 40 JGAB COC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1 39534949 YSSUBBRJQCDCQC-SANMLTNESA-N 457.486 3.102 0 40 JGAB CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)C1 58266234 AFITXZBDFHPHCZ-BCVUQJRLSA-N 462.635 3.057 0 40 JGAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)cc(=O)oc2c1 89665781 HHJIOJAAVDECBL-UHFFFAOYSA-N 452.576 3.487 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CCCC(=O)O)C(=O)[C@@H]21 101175601 TZMMGIJYLMFQJV-XHLDSOLPSA-N 484.599 3.083 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107879389 UDIZJIZJNRLOFC-MRXNPFEDSA-N 483.594 3.466 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222653039 XLACEFICSINJTK-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB COc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 224560967 WIRRQLGYIHOJJQ-UHFFFAOYSA-N 460.596 3.170 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224643869 RRTYVQJPBYCRDA-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 224645708 YCLKQHCDYNGKMW-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224645757 KDYFAVGBDXARAQ-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC1(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccc(F)cc2)CCN(c2ncccn2)CC1 257264142 LTCGLMOLWLPOQP-NRFANRHFSA-N 465.573 3.135 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1 408558398 RJIGFQWONFVNSA-UHFFFAOYSA-N 470.547 3.486 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1C 408647478 TXVIVLYPGLSRHK-UHFFFAOYSA-N 454.342 3.412 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408653532 IJFJALYZYVYXGV-LJQANCHMSA-N 465.550 3.222 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408668676 VLSPWNRVWWOQQW-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1O 409017885 IOIXXIZVQQNEQL-LZYBPNLTSA-N 474.311 3.393 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409105041 HZMMVAYQZDOVQM-VOSMRYOYSA-N 482.005 3.463 0 40 JGAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCCN1CCCC1=O 585281506 KNSJHAFWHQURNG-MHZLTWQESA-N 468.594 3.492 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1cc(C)cn1 585282184 YYWIXUOQDVANDC-SVBPBHIXSA-N 499.583 3.103 0 40 JGAB Cc1cc(C)c(C)c(OC[C@]2(O)COCCN(CC3(O)CCN(c4ccccc4C)CC3)C2)c1 585283064 PGMJNFONNVECPP-MUUNZHRXSA-N 468.638 3.394 0 40 JGAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc4c(c3)OCO4)ccc21 1615109283 XLRBLJWOSCFUQO-UHFFFAOYSA-N 481.593 3.421 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2)cc1 1235601 RTVRLXOBVVCSID-PKTZIBPZSA-N 465.527 3.365 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 2278419 YTUINZYIEIDEFA-FNGUVFISSA-N 498.988 3.469 0 40 JGAB COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1 2306284 GJVVICMHDYWTAH-UHFFFAOYSA-N 471.311 3.045 0 40 JGAB biogenic Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 2353065 PRRWLDXLXLNPFY-YDLHNXBPSA-N 480.362 3.497 0 40 JGAB CSc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 2441463 RRSZPWZYVAFDTN-UHFFFAOYSA-N 486.667 3.059 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2cccs2)C1=O 3335532 JECMCRGSHIJCPH-FOWTUZBSSA-N 485.008 3.418 0 40 JGAB C[C@@]12CC[C@H]3O[C@H](Cc4ccccc4)OC[C@@]3(C)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CC[C@@H](O)C1 4236919 WRFYTYYSPRTWSF-CJGBFGQRSA-N 457.611 3.147 0 40 JGAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 5221254 ITMVQFCNNQIROP-NRFANRHFSA-N 484.549 3.263 0 40 JGAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC(C)(C)C)c1ccncc1 6549065 QVXGTWCRMSLJQL-HSZRJFAPSA-N 478.549 3.492 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 8997524 BEXWSKNRHHXTRK-UFHPHHKVSA-N 466.541 3.203 0 40 JGAB aggregator COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9076080 LLKWBMLQXGVDFS-NAVOZUGXSA-N 451.482 3.457 0 40 JGAB C[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 9124080 VGORCMYNTHJWGT-ZDUSSCGKSA-N 450.370 3.163 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccc1 9306642 ACBKAUVWJUMYSK-PWHSHALESA-N 487.622 3.266 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccccc2)o1 9316355 ZRUYXRYMVSRXPG-MVGZEHJDSA-N 462.915 3.011 0 40 JGAB COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1 9578456 HVDUCQKJOVQBHP-UHFFFAOYSA-N 476.562 3.145 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9712548 UOOHGAVFRQBNED-QFIPXVFZSA-N 486.590 3.155 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Cl 9744493 JHRYLSJMVICMDX-INIZCTEOSA-N 467.950 3.167 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1 9959811 FUGQALSOQQZZJR-UHFFFAOYSA-N 478.486 3.333 0 40 JGAB O=C(O[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 9974115 JGFLZTVUTVTXKB-VQTJNVASSA-N 478.413 3.069 0 40 JGAB CCn1c(SCC(=O)OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1cccs1 9988475 KTOVXUWTCAZXPL-UHFFFAOYSA-N 462.553 3.276 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc(OC)c1OC 10000133 RGHFILVSHVXFKT-UHFFFAOYSA-N 487.319 3.147 0 40 JGAB CCOc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 10166320 GXHDNVFTPZATHL-UHFFFAOYSA-N 477.583 3.347 0 40 JGAB COc1ccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1OC 10294874 VWFRIFNHODCLHU-SFHVURJKSA-N 482.298 3.310 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 10295599 LMRAJKLYAYKHDC-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB O=C(NCc1ccc(O)cc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 12563666 UZOHVZKUVZPTKO-UHFFFAOYSA-N 485.993 3.487 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1 12637160 DTSNYBYEDGCDIQ-UHFFFAOYSA-N 493.541 3.044 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCC[C@@H](C)C2)cc1 12713251 QDMVAQYEIHQARH-VOIUYBSRSA-N 488.548 3.122 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1cc(=O)n2c(C)csc2n1 12796255 CZDRTDFZZPALBG-UHFFFAOYSA-N 462.597 3.250 0 40 JGAB CCCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O 12901359 XAYAOHXESDWJBJ-UHFFFAOYSA-N 496.612 3.122 0 40 JGAB O=C(COc1ccc(Cl)cc1Br)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12914556 GMXOFVDXTYTYRW-CQSZACIVSA-N 450.782 3.440 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCCCN1C(=O)c1ccccc1 13007312 XJXDVOKUUQEGJR-JOCHJYFZSA-N 455.580 3.495 0 40 JGAB O=C(c1ccccc1SC(F)F)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036830 OXRDTZMNHLZZTP-UHFFFAOYSA-N 467.505 3.488 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 13039863 ZGDOBXDDSFDJBY-UHFFFAOYSA-N 497.507 3.404 0 40 JGAB Cc1ccccc1-c1noc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)n1 13114715 ISHFVMCEZMSPOE-UHFFFAOYSA-N 499.574 3.408 0 40 JGAB COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1 13501742 CMJLHPAWNHSAAU-UHFFFAOYSA-N 458.584 3.348 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506066 HQENCKSKDNUHRT-NRFANRHFSA-N 455.536 3.493 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(F)cc2F)NC(=O)N1c1cccc(C(=O)O)c1 14247173 MZUZIEMVPNWLDB-FQEVSTJZSA-N 457.433 3.067 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1 14254653 LDXPLGWWVBWNTF-UHFFFAOYSA-N 478.014 3.116 0 40 JGAB Cc1cc(C)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959813 JSLZSEDPJJJCGU-ZRIOWSNCSA-N 495.579 3.215 0 40 JGAB biogenic Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 19220740 AXODXFNVSIKTGS-DEOSSOPVSA-N 471.609 3.485 0 40 JGAB CCc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20518366 IVMSTAWTXQNUGE-NLJXWPIHSA-N 485.515 3.261 0 40 JGAB CSCC[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 20611713 KHZCMGWSHOHJKU-GBPOLFSSSA-N 455.967 3.014 0 40 JGAB biogenic CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(F)cc1 20674734 IFCDFGHEYKBSFX-VQTJNVASSA-N 458.921 3.008 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ncc(-c4ccccc4F)o3)cc2)CC1 21446482 SVLAYCLRNDXGOV-UHFFFAOYSA-N 486.569 3.378 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)N(C)C3CCC(C)CC3)nc2c1 22113906 HGNKSFIHJMEWEZ-NKELODKYSA-N 487.622 3.491 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1 22231784 RQZHVSHSYLXJHI-UHFFFAOYSA-N 488.606 3.142 0 40 JGAB CC(C)(C)c1ccc(OCCOC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22916659 ALGGZBCALNHNMI-QHCPKHFHSA-N 470.610 3.287 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(Cc2ccccc2F)CC1 23441772 MBVLKZURFCCHCO-UHFFFAOYSA-N 499.652 3.450 0 40 JGAB O=C(c1cnn(-c2ccccc2F)c1-n1cccc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 30183608 STELITQRQXHMDY-UHFFFAOYSA-N 499.593 3.447 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 33026487 MKBCGIAGBCLKCR-GOSISDBHSA-N 498.571 3.350 0 40 JGAB O=C(Nc1ccccn1)[C@H]1CCCN(Cn2nc(N3CCOCC3)n(Cc3ccccc3)c2=S)C1 40149172 MSXVURHSQQUBTM-NRFANRHFSA-N 493.637 3.002 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945653 UJVGYXSYWXHIBW-QFIPXVFZSA-N 484.959 3.368 0 40 JGAB CCn1cc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(=O)c2ccc(C)nc21 58331310 FSKXPKTXEOIGOA-UHFFFAOYSA-N 450.520 3.030 0 40 JGAB CN1CCCN(C(=O)c2ccccc2NC(=O)COc2ccc(I)cc2)CC1 62588283 PPBBHXSAJNJMGN-UHFFFAOYSA-N 493.345 3.086 0 40 JGAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3cccc(Cl)c3)CC2)=C1C(=O)OC 67689717 JQXFFALRGJSLSS-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB O=C(c1ccc(-n2ccnc2)nc1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 71842661 KSMOSZUNNINVTE-UHFFFAOYSA-N 483.454 3.294 0 40 JGAB O=C(OCC(=O)N1CCOCC1)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 89866555 KQRXNIXGRUPKMQ-AQTBWJFISA-N 472.497 3.466 0 40 JGAB Cc1nc(CN2[C@]3(CCN(C(=O)COc4ccccc4C)C3)c3ccccc3S2(=O)=O)cs1 96143216 USRMUUPUJSLJHU-DEOSSOPVSA-N 483.615 3.471 0 40 JGAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 100789908 QRLCATAVPBJZDI-FAKFISEUSA-N 465.635 3.291 0 40 JGAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1 105713034 CHSJUHUTJFNIJH-IHPCNDPISA-N 478.611 3.206 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1 216467673 NFSJBVGGSTVXFF-KRWDZBQOSA-N 456.568 3.050 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1 222549155 HPUCGCSTTPMIKX-LJQANCHMSA-N 474.579 3.149 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1I 223588902 YUUYJCLEGAJJQE-UHFFFAOYSA-N 499.330 3.479 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 224358398 ZRKZLTVAFWFKLW-ZIAGYGMSSA-N 470.975 3.398 0 40 JGAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 224364732 NJONCAIXJYVJRJ-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224388046 BYNJGYZPVIISDE-JOCHJYFZSA-N 477.602 3.170 0 40 JGAB CN(c1cccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c1)S(=O)(=O)c1ccccc1 224583786 MFRCUVSCXBLCNA-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCCC1 224775783 FMHPVSXTBSXIJF-UHFFFAOYSA-N 457.596 3.006 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 225010125 IYPGKLHRPFDYON-INIZCTEOSA-N 451.976 3.278 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3c4ccccc4C[C@@H]3C)CC2)cc1 225482409 RAGDPWIPAUZYCA-FQEVSTJZSA-N 455.624 3.353 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225516524 HTOXHLFNTHPYGI-SNJCGAMXSA-N 467.610 3.358 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522735 WSQITKBPUSKOJY-NRFANRHFSA-N 473.639 3.320 0 40 JGAB O=C(NCc1ccc(CN2CCCC2=O)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225553045 CODBGLCRLMQCJQ-HXUWFJFHSA-N 490.025 3.180 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCC(N2CCN(c3ncccc3C(F)(F)F)CC2)CC1 245026722 NIJITNVBWNZIDE-NRFANRHFSA-N 476.499 3.053 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 245230663 WCWRCTTZBWSDBP-LQTVQWNPSA-N 499.611 3.415 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1F 408590812 IBGGPFKMTMZQLC-VIZOYTHASA-N 479.258 3.153 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 408621570 LOGIXKIROWCYDS-AWEZNQCLSA-N 472.394 3.018 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)c3cc[nH]n3)C2)cc(C)c1Cl 585285129 CPEMYZCRJZZQKU-VWLOTQADSA-N 489.016 3.355 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1 675624 USKHBONVYBTESZ-UHFFFAOYSA-N 469.588 3.399 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc(C)ccc2[nH]c1=O 885320 SUBOOOVYNYPTHJ-UHFFFAOYSA-N 452.580 3.384 0 40 JGAB O=C(Nc1cccc(OC(=O)c2cccs2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 990375 BRDWPAIAWZVOPV-UHFFFAOYSA-N 472.544 3.241 0 40 JGAB COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 2296467 OQNUFTOQRWJZJU-GFCCVEGCSA-N 470.576 3.493 0 40 JGAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1ncc(Cl)cc1Cl 3272524 WTHDQYNFLIMPOD-UHFFFAOYSA-N 490.340 3.498 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 3374896 MMBNNMRKTZXNNE-UHFFFAOYSA-N 479.514 3.121 0 40 JGAB Cn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21 4301292 QPHLRGRORNRJFQ-UHFFFAOYSA-N 478.556 3.299 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 8671439 JMQFZQJHWKRWHG-QHCPKHFHSA-N 463.563 3.026 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2N2CCCC2)cc1 8686584 WNUITZNHPTZKFS-UHFFFAOYSA-N 467.551 3.447 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)c(OC)c1OC 8691482 SVMDIOXCOVIMIK-QFIPXVFZSA-N 495.454 3.090 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nnc2N2CCOCC2)c1 8725793 LJKRDLFTMACONH-GOSISDBHSA-N 495.605 3.153 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8869623 ZROMLGYXLZHDOO-MRXNPFEDSA-N 461.923 3.285 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)N[C@H](C)c4ccccc4)CC3=O)cc2)CC1 9095651 LJNGXYGHMITWBE-TZIWHRDSSA-N 469.607 3.338 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@H]3CCCc4ccccc43)CC2=O)cc1 9223264 WGNMRXNPDLNOPW-XXBNENTESA-N 469.607 3.264 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 9378374 MGEWKVUAFZHLQM-IBGZPJMESA-N 453.568 3.311 0 40 JGAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccc(Cn2cccn2)cc1 9388730 LIUZCNKNRKHMPA-UHFFFAOYSA-N 465.604 3.268 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cccc(C)c2)cn3CC)CC1 9435543 OYCIBVNGNAZDJV-UHFFFAOYSA-N 457.571 3.444 0 40 JGAB COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc(Cl)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC 9435892 LJCICQFIUAOBQU-VUYBDXIFSA-N 470.909 3.291 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(C(=O)N(C)C)cc1 9640227 UFSHXSYNBBWWMZ-UHFFFAOYSA-N 457.486 3.446 0 40 JGAB CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCCC2 9747253 QUBKJJZAIGJTIU-UHFFFAOYSA-N 454.518 3.433 0 40 JGAB Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1 9869319 MEKTVOXVPSKBJT-UHFFFAOYSA-N 472.394 3.397 0 40 JGAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)cc1 9883289 BHRWECIJYKGDIB-UHFFFAOYSA-N 457.596 3.400 0 40 JGAB CC(C)CN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 9963914 LGLQHNPMSLUDIY-HXUWFJFHSA-N 477.554 3.233 0 40 JGAB COc1ccc(-c2noc(COC(=O)[C@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1OC 11679650 HHGWGOXSNLNHRU-BZSNNMDCSA-N 483.521 3.163 0 40 JGAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)NCc1ccc(Cl)cc1 12415195 AOVVPIPNABPGNL-UHFFFAOYSA-N 466.968 3.278 0 40 JGAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473627 VKSHZMUQTMETEA-NRFANRHFSA-N 495.580 3.406 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 12602464 YDBNQLGGJIQNDN-NRFANRHFSA-N 456.543 3.253 0 40 JGAB COc1ccc(CC(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)c(OC)c1OC 12730514 DVTYRNGSDMTWFK-UHFFFAOYSA-N 451.504 3.464 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)C[C@H](C)O1 12771627 FQQNBLYTAPTOPA-GJZGRUSLSA-N 467.385 3.428 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(OC)c(OC)c2OC)CC1 12800142 ZYBOVPPJSLGEIJ-HXUWFJFHSA-N 476.957 3.428 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@@H](O)COc3cc(Cl)ccc3Cl)CC2)cc1 12855397 JWFGUDYWCBAINK-GOSISDBHSA-N 473.422 3.438 0 40 JGAB Cc1cc(Br)ccc1SCC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 12932275 IBLSBCNDJCMMQM-UHFFFAOYSA-N 499.452 3.187 0 40 JGAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 13058106 GLFFDUIYBJYUDC-CABCVRRESA-N 487.557 3.422 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13150831 SHFYFXBBUBHSER-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13498697 YHNRZDLHMVDWFP-QFIPXVFZSA-N 454.575 3.312 0 40 JGAB CC[C@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712760 IJBUPPUTAPBOFP-QGZVFWFLSA-N 484.958 3.327 0 40 JGAB O=C(CNC(=O)c1cccc(OC(F)F)c1)Nc1ccc2nc(N3CCOCC3)sc2c1 14253656 VYRMDKHUQYTMKZ-UHFFFAOYSA-N 462.478 3.103 0 40 JGAB COc1ccc([C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)CC(=O)N2c2ccc3c(c2)OCCO3)cc1 15413483 HMZXLUNXDUNKKP-AREMUKBSSA-N 488.496 3.359 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)CSCc2c(C)noc2C)c1 15940517 XZNMOBAEVXGMEN-UHFFFAOYSA-N 454.618 3.260 0 40 JGAB O=C(COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)NC12CC3CC(CC(C3)C1)C2 15981332 DSHKVIPYGQIWSU-DBZFMOGVSA-N 462.546 3.475 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 16848593 WGHVGRBGDGCWDQ-UHFFFAOYSA-N 459.549 3.230 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1cccc2nsnc12 19077966 RNGUEKOCWWHDDP-UHFFFAOYSA-N 472.482 3.283 0 40 JGAB COc1ccccc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19236408 WWVIQNYDBHIDJC-XMMPIXPASA-N 487.608 3.498 0 40 JGAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1)S(C)(=O)=O 20030545 CTCGCNRMWXPROY-AWEZNQCLSA-N 455.374 3.491 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(-n2ccnc2)cc1)S(C)(=O)=O 20045960 CYISSTNPHXYWJE-HNNXBMFYSA-N 462.959 3.005 0 40 JGAB CCc1nnc(-n2ccc3c(cnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)[nH]1 20717602 VVZUUBAVMJVOOA-UHFFFAOYSA-N 450.300 3.452 0 40 JGAB COc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 20768706 DMCXPXJVAJXPCP-UHFFFAOYSA-N 466.625 3.472 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)cc1 20866507 LTPXRNGGPMDIEU-UHFFFAOYSA-N 485.543 3.313 0 40 JGAB CCOCCCNC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233242 NEBXWSVUHZULQS-UHFFFAOYSA-N 454.976 3.228 0 40 JGAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc1)C2=O 22586996 DBMMQABUVCOLFX-KZNAEPCWSA-N 483.590 3.285 0 40 JGAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 22627390 XSRXOGBCLDADMQ-KRWDZBQOSA-N 459.478 3.223 0 40 JGAB O=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(N2CCCC2=O)cc1 22791850 JPTNLOSXBVWHPH-UHFFFAOYSA-N 484.000 3.052 0 40 JGAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(CC(=O)N5CCCC5)CC4)[nH]c(=O)c23)cc1 23248946 YRSMCZZFFKADOJ-UHFFFAOYSA-N 465.623 3.008 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23797682 VCNPYQADFXUWLM-WMWRJIBUSA-N 484.936 3.025 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 23882948 QHXAGKSRZDKDEB-JOCHJYFZSA-N 496.004 3.067 0 40 JGAB Cc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 31107906 MIGWPVNWQACKKV-QGZVFWFLSA-N 451.386 3.475 0 40 JGAB Cc1ccc(CSCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1 32209838 SICGIMXAHQSZKG-IBGZPJMESA-N 451.614 3.050 0 40 JGAB CCc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 32957317 VQGQCWSUVIAICM-FQEVSTJZSA-N 468.550 3.148 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325388 SDVIBAGEZPWWFT-INIZCTEOSA-N 454.577 3.425 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1O 33864277 TWMZVBAHCHVQNG-MLPAPPSSSA-N 465.256 3.026 0 40 JGAB COc1ccc(C[C@@H](C)NC(=O)CCC(=O)N[C@H](C)Cc2ccc(OC)c(OC)c2)cc1OC 35531996 LPXMQIYGISFEAZ-QZTJIDSGSA-N 472.582 3.296 0 40 JGAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ccc(F)cc3)CC1)cn2CCC(=O)O 36352821 QQIYZDRGUFTMPO-QHCPKHFHSA-N 455.486 3.212 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-c3ccc(SC)cc3)ccc1=O)CC2 61719943 RVMVWYJIFBLJPK-UHFFFAOYSA-N 451.548 3.234 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccccc2)C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C1 72271246 DYPCKOREWPIMQE-RTWAWAEBSA-N 479.643 3.086 0 40 JGAB O=C(CCCn1nnc2ccccc2c1=O)NCCn1ccc2cc(Br)ccc21 72401038 PFTRNKSHFOYTSU-UHFFFAOYSA-N 454.328 3.105 0 40 JGAB CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(I)cc3)sc2c1 72414564 KQXQUBXDNRMTEO-UHFFFAOYSA-N 494.357 3.105 0 40 JGAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCCc4ccccc4)nnc23)cc1 89455456 CYEGCKQFDXVSJU-UHFFFAOYSA-N 485.569 3.493 0 40 JGAB COc1cn(CC(=O)NC2CCCCCC2)c(CN2CCO[C@H](c3ccccc3)C2)cc1=O 96117215 KWBQYFVYBCWHEP-DEOSSOPVSA-N 453.583 3.269 0 40 JGAB O[C@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1 96533293 OBPWOYKSESYBIV-UUFXTFJOSA-N 492.538 3.483 0 40 JGAB biogenic,in-vitro NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106750913 UMUKICXPCAWDSG-SXGWCWSVSA-N 494.310 3.392 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222883669 UMDQIRFNHRKOHB-MRXNPFEDSA-N 481.565 3.063 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)Cc1ccccc1Cl 223280303 UUZSSUKVKQGGFW-UHFFFAOYSA-N 463.987 3.366 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223795643 GJBYKRXTGYQVLK-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223910684 QBEKOTHFRIVKJJ-BHYGNILZSA-N 480.392 3.188 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224044228 DELFYUGGRKSKCJ-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 224507841 YKMPDCXQXKCEQB-VWLOTQADSA-N 496.585 3.464 0 40 JGAB CCOc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)ccc1OC 224822996 OPIUUBGLJWZQFZ-UHFFFAOYSA-N 482.971 3.330 0 40 JGAB CCCSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 224889361 MWSLTIXUMOHWRH-CYBMUJFWSA-N 463.006 3.249 0 40 JGAB COc1cccc(N(CCCC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)c1 225199776 BSOBTMKVDZTQCV-UHFFFAOYSA-N 459.612 3.207 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)s2)cc1 225633537 QYMRXKNFQGQFGG-UHFFFAOYSA-N 482.971 3.280 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CN(Cc3nccs3)CCO2)cc(C)c1Cl 257225653 FHEZXPVWKQVBQU-XMMPIXPASA-N 494.057 3.437 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1Cl 408609685 PRVJPCUQOUSENW-UHFFFAOYSA-N 486.981 3.378 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O 408629638 FMHSFEKUKTVDQR-CYBMUJFWSA-N 470.503 3.180 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408642951 PXJHYXVZSWTYNU-MAWNLIQYSA-N 458.514 3.489 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408656764 OHBXJUPQWBZWHV-LJQANCHMSA-N 452.507 3.403 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccccc1OC 409106098 KSHNBQCKXMSLLZ-VOSMRYOYSA-N 481.643 3.482 0 40 JGAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ccccc2F)CC1 409393157 VRIWQKAJFCFQSB-CYBMUJFWSA-N 460.358 3.148 0 40 JGAB COc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1OC 622326037 ZBQRFECSSBPXTM-UHFFFAOYSA-N 461.367 3.338 0 40 JGAB CC(C)Oc1cccc(C(=O)NC[C@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)c1 1565556188 PJLGBIBNLBQPEM-OAQYLSRUSA-N 462.550 3.009 0 40 JGAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1c(F)cccc1Cl 645086 KURDWAIPGATOGK-QGZVFWFLSA-N 459.952 3.351 0 40 JGAB COc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C[C@H]2CCCO2)ccc1-n1cnnn1 934107 QPHFNNFMNRZZEB-HXUWFJFHSA-N 471.583 3.164 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)nc(OC)n1 1747083 DMMGRHSOOFABLO-UHFFFAOYSA-N 499.368 3.371 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 2627487 UXIANTFJPCQIIR-UHFFFAOYSA-N 495.513 3.345 0 40 JGAB O=C(NCCOC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3203263 UBRKHHJUTGLNKV-UHFFFAOYSA-N 469.902 3.304 0 40 JGAB COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1OC 3220841 ZILGSWPMQHJJLH-QNGOZBTKSA-N 493.541 3.023 0 40 JGAB CN(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 3367092 KXPNBPHEBYOBHS-UHFFFAOYSA-N 456.498 3.341 0 40 JGAB CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)n1 3434815 IZEOUHJXIFSXHD-SNVBAGLBSA-N 453.611 3.265 0 40 JGAB C[C@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc6c(c5)OCCO6)CC4)c23)C1 3568146 GRQJVULHVMCANT-HNNXBMFYSA-N 486.619 3.098 0 40 JGAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C 4195337 PPFNPWUFCNYZBI-FQEVSTJZSA-N 466.494 3.072 0 40 JGAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1 6559636 OKBVEIHVBRXGFF-UHFFFAOYSA-N 475.644 3.021 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1C(=O)Nc1ccccc1 8720796 IUMBVXWLXLCCIH-UHFFFAOYSA-N 494.573 3.010 0 40 JGAB CCNC(=O)NC(=O)[C@@H](C)SC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 8751215 ARUHBNKZNHMCLN-JQFNYASXSA-N 480.546 3.435 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)CC2=O)cc1 8816461 AWMYQBDZYIIAEW-HXUWFJFHSA-N 493.585 3.208 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 8878820 STYPRKFLWKSHTG-UHFFFAOYSA-N 485.562 3.073 0 40 JGAB CC(C)C(=O)N1CCN(Cc2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3n2C)CC1 9060513 WGFZSLRMBKYHAL-UHFFFAOYSA-N 490.029 3.328 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 9096311 AXYZMAHFDBDZCY-UHFFFAOYSA-N 487.603 3.007 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)C1 9139194 JVRRNMUXLGUBMY-QGZVFWFLSA-N 460.552 3.220 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)nnc1N1CCOCC1 9338576 KIICOQHWFMTKQR-INIZCTEOSA-N 463.563 3.443 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)Cc2c(F)cccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 9385477 FPGJRADSIPLBGK-UHFFFAOYSA-N 482.899 3.329 0 40 JGAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NC1CCCCC1 9456901 SKPMLALXOFVFJT-QFIPXVFZSA-N 495.711 3.083 0 40 JGAB COCCn1cnnc1SCC(=O)Nc1cccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)c1 9508830 VOIWXVQOPWMYQV-UHFFFAOYSA-N 470.580 3.237 0 40 JGAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9513328 VNUKFNZBZALCJT-BCHFMIIMSA-N 464.566 3.344 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Cl)ccc2OC)sc(C(=O)N(C)C)c1C 9663429 VNAIAPOJRYJTMJ-UHFFFAOYSA-N 482.942 3.393 0 40 JGAB COc1ccc(Br)c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 9664890 JBKHKXVQCDMGEU-UHFFFAOYSA-N 469.357 3.039 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9744148 SZIOOKIQDSBHRG-UHFFFAOYSA-N 474.542 3.423 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 9799064 RHYBZGKTTIDKGV-KOSHJBKYSA-N 494.573 3.355 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC[C@@H](c2ccco2)N2CCCC2)C1=O 9823592 MNYMRVHPOQORBB-LVXARBLLSA-N 460.534 3.153 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 9824183 BFSXWTWXTMTGNA-XOVFHRFOSA-N 476.533 3.198 0 40 JGAB O=C(CCC(=O)N1CCC(C(=O)N2CCOCC2)CC1)Nc1ccc(Oc2ccccc2)cc1 9971024 XCCBYYWQRQLMOR-UHFFFAOYSA-N 465.550 3.295 0 40 JGAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N1 10232243 FYXQQASOHBSRKL-LJQANCHMSA-N 462.466 3.204 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cc(Cl)c4c(c3)OCCO4)n(C[C@H]3CCCO3)c12 10945478 BBYJYJRXTUFGFV-QGZVFWFLSA-N 494.935 3.205 0 40 JGAB O=C(Nc1cc2c(=O)[nH]cnc2cc1F)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 11048233 AJARZKXVZGENEB-UHFFFAOYSA-N 464.478 3.066 0 40 JGAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)CCc3ccc(OC)cc3)ccc21 11612429 SHYQRXGIZBFADZ-UHFFFAOYSA-N 452.598 3.172 0 40 JGAB O=C(CNc1ccccc1Br)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11621275 WJUASRAGJKZMTF-UHFFFAOYSA-N 472.792 3.048 0 40 JGAB CCOc1ccc(N(C(=O)c2cccs2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 12293376 OWTNHVDFMBTYLA-UHFFFAOYSA-N 471.560 3.373 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCCCc4ccccc4)CC3)CC2=O)cc1 12408224 KTACAICVQCNPLW-JOCHJYFZSA-N 463.578 3.036 0 40 JGAB COc1cc(CC(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc(OC)c1OC 12552258 BGGOPYRQEDSBDO-UHFFFAOYSA-N 477.564 3.389 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1S(=O)(=O)N1CCCCC1 12557106 DDTIQZCHYFGDKK-UHFFFAOYSA-N 460.524 3.339 0 40 JGAB COc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1 12677349 PPEDKEGOTXHFQW-RUZDIDTESA-N 499.633 3.306 0 40 JGAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C)c1ccc(F)cc1 12860771 UYKWFTVRZHQGDJ-SJORKVTESA-N 472.538 3.456 0 40 JGAB COc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc2c1OCCO2 12903664 QRBCCTDFKYLDGY-GORDUTHDSA-N 466.490 3.086 0 40 JGAB C[C@H]1C[C@@H](C)CN([C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)C1 13062934 WRUAPHDERFLWTP-JXALWOEJSA-N 471.623 3.365 0 40 JGAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 13127598 UUGLCSDBIGFTDJ-DWXRJYCRSA-N 475.501 3.335 0 40 JGAB O=C(NCc1cc2c(cc1Br)OCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13236247 KCMIEWDPTJLIAS-INIZCTEOSA-N 460.284 3.154 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)ccc1OC 13677283 RDXYOPDVPFZVPE-UHFFFAOYSA-N 460.980 3.449 0 40 JGAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1 14168665 WTSGJFZXGHCTRR-UHFFFAOYSA-N 456.495 3.435 0 40 JGAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14502865 XZVOWODZWNMJSP-DHIUTWEWSA-N 456.546 3.390 0 40 JGAB O=C(NCCSCc1ccccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15040066 UERYWXUGASRKOF-INIZCTEOSA-N 454.564 3.415 0 40 JGAB CCN1CCN(c2ccc(Cl)cc2NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)CC1 18085622 CPAQLZQQKACNQI-UHFFFAOYSA-N 474.034 3.440 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19940723 FXISVLYKOZEUTQ-OZXSUGGESA-N 499.619 3.168 0 40 JGAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCc2nn3c(=O)cc(C)nc3s2)cc1OC 21602362 MPUPWFTZENOVBA-UHFFFAOYSA-N 486.531 3.147 0 40 JGAB Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4nn(C)c(C(F)(F)F)c4Cl)nc13)O2 22749092 ITTGPWYLSBLMEE-SNVBAGLBSA-N 490.837 3.248 0 40 JGAB COc1ccc(-c2nc(CN3CCN(CN4C(=O)N[C@@]5(CCCC[C@@H]5C)C4=O)CC3)cs2)cc1 22756505 JOJWPKSSLKZGPS-AVRWGWEMSA-N 483.638 3.395 0 40 JGAB COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N2CCN(Cc3ccccn3)CC2)c1C 23128973 SFVOTQIUSVKRSK-UHFFFAOYSA-N 460.578 3.069 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C(N)=O)cc2)cc1 23223810 JJDQVDRDCCIBLO-HSZRJFAPSA-N 457.486 3.329 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1)c1ccccc1 24845863 GXYNYJCUKHQQNW-SFHVURJKSA-N 451.548 3.437 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)c1C 25330421 IRIKGZKNZSOKDY-UHFFFAOYSA-N 459.612 3.173 0 40 JGAB C[C@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccccc2S1 29573715 QHPXQLAUAZRGQK-INIZCTEOSA-N 462.593 3.386 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 31497435 AFSLIIBMNGELOB-OAHLLOKOSA-N 485.027 3.409 0 40 JGAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)O)c(O)cc1C 31666566 MXHJUILFPQXMGD-UHFFFAOYSA-N 456.476 3.461 0 40 JGAB Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3ccc(F)cc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616482 PGTYRVUFBMOLEF-LJQANCHMSA-N 479.537 3.230 0 40 JGAB CSc1cccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4nc(C)no4)c(=O)c32)c1 33139442 PRLNTPJAXLKUOV-UHFFFAOYSA-N 460.519 3.452 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc21 36353066 UITTUAZUTDFTKE-QHCPKHFHSA-N 485.924 3.052 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 39476621 XSSDADGYZRROHY-UHFFFAOYSA-N 452.463 3.092 0 40 JGAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c3ccccc3C(=O)N2C)cc1 40266226 FKHWHNAZVBDFJO-ZEQRLZLVSA-N 493.585 3.495 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)cc2c1 57643318 LCLRWFDMTJURKJ-HSZRJFAPSA-N 492.555 3.282 0 40 JGAB CCCC[C@H](NC(=O)c1cccc(S(=O)(=O)NC)c1)C(=O)Nc1cccc(N2CCCC2)c1 58180353 YUQMTWQQKFNLTJ-QFIPXVFZSA-N 472.611 3.122 0 40 JGAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2cccnc2Cl)c(=O)c1CCO 67301427 YWXCNUINHDLTPP-UHFFFAOYSA-N 466.847 3.459 0 40 JGAB Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C 67338083 XLPAQLVMFDKLPZ-UHFFFAOYSA-N 481.622 3.417 0 40 JGAB COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21 68713446 QRZIUNAIBCEDTH-SANMLTNESA-N 461.470 3.310 0 40 JGAB O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 100091740 KSQVUCKITVDNJT-GOSISDBHSA-N 493.894 3.033 0 40 JGAB COc1cccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)c1 102080446 QZSRJGJJTNWXSN-IHQGTEERSA-N 463.530 3.033 0 40 JGAB CCOc1ccc(-c2nc(COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)cs2)cc1OC 102120989 OLHGHVITJQOSNH-CALCHBBNSA-N 458.536 3.436 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@H]3CCC[C@H](C)[C@@H]3C)C2=O)c(OC)c1OC 102742646 GGNQMPXERRPSBP-GJUAJFKTSA-N 487.475 3.077 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 199418864 XXWNFPPXFNTFIQ-FQEVSTJZSA-N 469.291 3.080 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223630288 XCVVSUZWJUBWPC-NRFANRHFSA-N 473.639 3.403 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 224075054 GDHJZTHXNIVKOV-XMMPIXPASA-N 466.559 3.455 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224342431 KWCCCMBVLSFCLT-NRFANRHFSA-N 480.030 3.212 0 40 JGAB O=S(=O)(Cc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224387790 VVIRXLJIFOBAAU-UHFFFAOYSA-N 473.016 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 224826855 MZXPFSQZBAJVQE-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224843814 VDOPTWNTXLDOGU-FQEVSTJZSA-N 473.639 3.460 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccccc1F 225626371 YAFZAFGQBNUDEC-FQEVSTJZSA-N 454.589 3.429 0 40 JGAB CCOc1ccc2c(c1)OC1(CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC1)CC2=O 225820947 JTXAVAJFOAJCTC-UHFFFAOYSA-N 461.536 3.291 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226056445 PBQZYICKARYCGD-UHFFFAOYSA-N 458.540 3.052 0 40 JGAB CN([C@H]1CCCN(C(=O)c2ccccc2Cn2cccn2)CC1)S(=O)(=O)Cc1ccccc1 257281895 ORJNREMYXCYSKF-QHCPKHFHSA-N 466.607 3.388 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@H]21 257322246 WFEQYRIGQZMNBQ-HSXWNHFCSA-N 463.534 3.069 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260998889 DVJICEAKIJOEDT-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3Cl)CC2)c1C 408592323 LCYCLAPOOSXWDO-UHFFFAOYSA-N 492.041 3.469 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)sc2c1CCN(C)C2 408607504 MRDDZCDLFRBKDC-UHFFFAOYSA-N 487.603 3.081 0 40 JGAB COc1cccc2cc(C(=O)Nc3ccc(F)cc3)n(NC(=O)C(=O)Nc3ccc4c(c3)OCO4)c12 408612716 YJVZNHCMZDSZCW-UHFFFAOYSA-N 490.447 3.479 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408650348 AXXNTGLYKUWJNP-FHQRFLIISA-N 474.513 3.189 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408663830 OXVNATINSPUABZ-DQOBCGMHSA-N 460.486 3.192 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408669321 VVDRXXITOXZWSY-WBNGOHOVSA-N 460.530 3.119 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1 408670711 XSSGUNNFRODMCE-LPTQZCDUSA-N 478.501 3.194 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N(C)C)o4)c(=O)n32)cc1 409041264 ZYSZTFGZMOFOBL-YSSBIZNGSA-N 495.601 3.245 0 40 JGAB O=C1NCC2(CCCCCOc3ccccc31)CCN(C(=O)CN1CCCCCC1=O)CC2 643558713 USDXXLJPZGUSSX-UHFFFAOYSA-N 455.599 3.381 0 40 JGAB COc1cccc(NC(=O)N2CCC3(CC2)CC(=O)N(Cc2cc(C)on2)c2ccnn23)c1 1772596580 WBVJDDVIBUAGMF-UHFFFAOYSA-N 450.499 3.148 0 40 JGAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NCc3ccco3)n2)cc1 920553 GCCMCRAENSMHAZ-UHFFFAOYSA-N 469.441 3.244 0 40 JGAB COc1cc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc(OC)c1OC 2365871 KOTIZBSWWDRRMW-PXNMLYILSA-N 474.336 3.154 0 40 JGAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 3234326 CXIMHVAAELXLOZ-UHFFFAOYSA-N 454.556 3.014 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3301606 MXIPWWBMUDIWJK-QGZVFWFLSA-N 490.887 3.227 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(Br)cc1 3315344 XMDTYDGITWCRHZ-UHFFFAOYSA-N 487.397 3.093 0 40 JGAB CN(Cc1ccccc1)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 3506573 NRLWPAQWLOHFAY-UHFFFAOYSA-N 456.495 3.442 0 40 JGAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)COc4ccccc4)c(=O)n2C3)cc1 4236312 DLNVEGHSISHBNZ-AZUAARDMSA-N 473.529 3.134 0 40 JGAB biogenic,in-vitro CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1OC 6501316 TUHGMIFUXAISJQ-LJQANCHMSA-N 498.584 3.375 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)Cc1ccccc1N1CCOCC1 8965847 JMCHNYAIWQPTSK-UHFFFAOYSA-N 476.503 3.188 0 40 JGAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)c2cccs2)cc1 8997771 MUPDHLVLXBQZHT-OAQYLSRUSA-N 482.583 3.374 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O 9206299 RXTYNRDSHVDLQC-UHFFFAOYSA-N 470.526 3.189 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccc(Cl)s1 9366570 ZPAGVTZVIHSWSP-UHFFFAOYSA-N 485.996 3.447 0 40 JGAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)cc3)s2)s1 9368229 IAZRMZOQNNLWFP-UHFFFAOYSA-N 482.638 3.422 0 40 JGAB Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(C)c12 9393674 CDFVWQNSBKVVJN-XBIFPAPLSA-N 459.593 3.087 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)Nc1ccccc1OC(F)F 9403104 OOFQXUGQNLQUCD-KRWDZBQOSA-N 458.417 3.404 0 40 JGAB COCCCN1C(=O)[C@@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 9423472 NCMAQZGVVWQPPE-CBPXPLCBSA-N 450.922 3.445 0 40 JGAB C[C@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccncc1 9713151 KZUASAPVSQCZDM-JXFKEZNVSA-N 465.579 3.385 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 9847466 COAOOFVHPBBBSE-UHFFFAOYSA-N 499.568 3.113 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)NCCOc1ccc(-c2ccc(F)cc2)nn1 9852942 KGLIXLVAFCKRAU-UHFFFAOYSA-N 482.331 3.411 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)cc2)cc1 10278217 IPJHRNNNMIUZQC-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 10314758 DLJRYQNBYRISSU-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(OC)c(Cl)c2)c2cccnc2)cc1 11907067 SRFCEWKPVNRJTG-OAQYLSRUSA-N 496.994 3.246 0 40 JGAB COC[C@H](C)n1c(-c2ccco2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 12603386 XZEBUIORUAEYSS-XGNMISCSSA-N 463.581 3.270 0 40 JGAB COc1ccc(OCCOC(=O)c2cc(C)n(Cc3ccc(S(N)(=O)=O)cc3)c2C)cc1 12696379 LQXLTTXYCAQBGI-UHFFFAOYSA-N 458.536 3.045 0 40 JGAB CCCCn1c(CCC(=O)NCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2CCCC 12791433 RCDQDCFYDPIFEX-UHFFFAOYSA-N 459.978 3.389 0 40 JGAB COc1ccc(OCCNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 12887510 DYXZTKMTWUSVRN-HSZRJFAPSA-N 484.549 3.145 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 12896383 BMXZZYQFRYWASP-LJQANCHMSA-N 466.519 3.090 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2C(N)=O)cc1S(=O)(=O)N1CCCCCC1 13070026 OOURCYVAKIEHHI-UHFFFAOYSA-N 479.986 3.330 0 40 JGAB CC(C)Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 13163737 MELNZJANUDBHIS-HXUWFJFHSA-N 499.658 3.361 0 40 JGAB O=C(N[C@H]1CCSc2c(F)cccc21)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14199416 NREIEIFDXBFLBK-KSSFIOAISA-N 459.568 3.340 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1 14244627 CTXKSDJBBXYJBV-UHFFFAOYSA-N 485.606 3.275 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)COc2cccc(OC)c2)c2cccs2)cc1 15780951 SCXOESXIAXVXFW-NRFANRHFSA-N 461.561 3.476 0 40 JGAB COc1ccc(Cc2nn3c(SCC(=O)Nc4cc(C)ccc4C)nnc3nc2O)cc1 15882083 IODGLGCVUAEFGL-UHFFFAOYSA-N 450.524 3.172 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1Cl 16756134 XELGBNNNLVTJPE-UHFFFAOYSA-N 479.946 3.078 0 40 JGAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 17064609 AIIYGRSPALFWFV-UHFFFAOYSA-N 451.470 3.183 0 40 JGAB O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)N1c1ccc(F)cc1 20577454 XEMWJKHSIMDTOQ-QHCPKHFHSA-N 454.454 3.126 0 40 JGAB O=C(c1ccccc1)[C@@H](CC[C@@H](CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1 20791121 CVOBZFLICCGWKJ-UIOOFZCWSA-N 464.606 3.429 0 40 JGAB COC(=O)C1CCN(C(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)CC1 21733106 FYCLNPVZLCUCMY-CMDGGOBGSA-N 473.957 3.170 0 40 JGAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1 21906307 ICJFOAYFSWTKPL-UHFFFAOYSA-N 469.918 3.394 0 40 JGAB COC(=O)c1cn(CC(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)c2ccccc12 22019413 DJVSABNVRBYKNE-UHFFFAOYSA-N 466.885 3.336 0 40 JGAB COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253569 UXVOIMYMQMHLJP-UHFFFAOYSA-N 483.546 3.021 0 40 JGAB O=C(Nc1cc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)ccc1Cl)c1cccs1 22604599 PZTREHWLMIOHJY-INIZCTEOSA-N 461.971 3.365 0 40 JGAB COC(=O)c1cccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1 22913799 OCXFNLGDEPPPKY-UHFFFAOYSA-N 493.585 3.232 0 40 JGAB COc1ccccc1NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O 23125866 LSKZQEQOFDMZDS-UHFFFAOYSA-N 462.462 3.230 0 40 JGAB COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)Cc3cnn(C)c3)c2)cc1Cl 25047925 MTESLOGCUHTLPG-UHFFFAOYSA-N 492.985 3.472 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4C(=O)NC4CC4)CC3)cccc2c1 26998174 YPLRJELWLLSIJV-UHFFFAOYSA-N 492.601 3.475 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCOCC4)sc32)cc1 32615615 ZIQFIWLGCXWAKY-UHFFFAOYSA-N 481.603 3.043 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccco3)n2)cc1 32616068 FLSWHODOJHWCCO-KRWDZBQOSA-N 480.546 3.298 0 40 JGAB COC(=O)Cc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 32745284 HEXPINWLYJGNOK-UHFFFAOYSA-N 480.970 3.248 0 40 JGAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 32787304 IJJFFHDCJPDCKL-UHFFFAOYSA-N 495.523 3.369 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 32797324 JYITUAHBWXKDFU-MRXNPFEDSA-N 466.504 3.335 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccc(Cl)c3)CC2)c(C)c1 32859669 SVERPIYNQNJGJI-VQHVLOKHSA-N 476.982 3.046 0 40 JGAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCc1cc(Cl)c2c(c1)OCCO2 32863775 NWZLOUHNUBNIIE-UHFFFAOYSA-N 459.955 3.189 0 40 JGAB O=C(CCc1cccc(Br)c1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 32904552 YMKQNCVUCNFVEG-UHFFFAOYSA-N 451.386 3.351 0 40 JGAB 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O=C(O[C@H]1[C@H]2CO[C@@H](O2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 104034796 PUALUCOESOGESO-UETMDFGDSA-N 474.465 3.418 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222552063 JBKFFJNARDEIOL-QGZVFWFLSA-N 480.030 3.393 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223217123 UNTNSQSDPREVLI-NRFANRHFSA-N 499.633 3.252 0 40 JGAB COc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c(OC)cc1Cl 223342330 WLJRACCMLXZRPD-UHFFFAOYSA-N 454.917 3.262 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3cc(Br)ccc3OC)n2)cc1 223344461 DPHULFSLIGMYAB-UHFFFAOYSA-N 468.329 3.337 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 223522391 UTSWKCDOAJFNNM-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223621563 MTOGNYQCIXIWMA-UHFFFAOYSA-N 478.596 3.402 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224194517 QPTJKCWIMXKMRM-NRFANRHFSA-N 459.612 3.013 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224951529 BYUNEKNYKXCKAX-XMMPIXPASA-N 487.666 3.383 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225019073 DHNIWMWJFIRQIK-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225706395 QFVYRGUORCPNQU-OAQYLSRUSA-N 480.030 3.438 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@@H]12 245227966 TZMMGIJYLMFQJV-GEFUQCCJSA-N 484.599 3.083 0 40 JGAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CCSC)C(=O)O 256027888 IHRJUMNDIDNGOH-INIZCTEOSA-N 476.576 3.489 0 40 JGAB COc1ccccc1[C@@H]1CN(CC(=O)Nc2c(C)nn(Cc3ccccc3)c2C)CCN1C(C)=O 257237589 HHDILOLZMIYXRH-DEOSSOPVSA-N 475.593 3.401 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)c1 257261257 LGLMECQVAKSZAY-HHHXNRCGSA-N 499.677 3.150 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O 260800811 XYBQETYZEMBAMN-SNVBAGLBSA-N 465.022 3.494 0 40 JGAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408534576 TTYOYRRSBOVSHP-UHFFFAOYSA-N 480.030 3.371 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1NC(=O)c1ccccc1F 408557095 KYIUNJFIAONSLG-UHFFFAOYSA-N 457.483 3.376 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408590344 GEKHBGPNPWCUOH-RMKNXTFCSA-N 455.624 3.164 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 408638407 CCGWLXQZMGSNDI-LTSYSURUSA-N 474.513 3.189 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 408650789 BYWNQJUWHFLBPU-LJQANCHMSA-N 452.507 3.405 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408655971 DWDWZXGLRVFLMT-DAQNBYSMSA-N 472.497 3.386 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCCn1ccnc1 408674811 CSVVWSDIUMJBCR-UHFFFAOYSA-N 462.959 3.231 0 40 JGAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21 618016881 HVNCLASENAVDOH-SMXKYELJSA-N 477.561 3.459 0 40 JGAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cnn(C)c2C)C(=O)Nc2ccccc2OCC1 2037981042 RSKXUGZUZYHNNP-RUZDIDTESA-N 453.587 3.113 0 40 JGAB CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3c(F)cccc3Cl)C2)cc1 645076 LNPATQRREATANP-QGZVFWFLSA-N 459.952 3.351 0 40 JGAB COc1ccc(CCN(CC(=O)NCc2ccccc2)C(=O)[C@H]2COc3ccccc3O2)cc1OC 898077 ASYGNUIKLSAKFD-AREMUKBSSA-N 490.556 3.231 0 40 JGAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1 922469 DOWRXCWSRNXOHM-QHCPKHFHSA-N 490.564 3.142 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3286827 NIFRMELMFKQGER-FQEVSTJZSA-N 464.543 3.398 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(F)cc1 3343195 TXYVWACPVNNTPG-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 3353246 KBXVEQAKXWJLJB-UHFFFAOYSA-N 451.548 3.428 0 40 JGAB Cc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 3386769 IIPOJGAPHCHRQA-UHFFFAOYSA-N 495.649 3.028 0 40 JGAB CO[C@H]1O[C@@H](COC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1N(O)c1ccccc1 5759936 GXDYWSSBLGWWEA-MKKLIPOPSA-N 491.496 3.274 0 40 JGAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(O)nc3c2)n1Cc1ccccc1)N(C)C 6498316 JNNSFNBXPZUORX-AWEZNQCLSA-N 451.556 3.262 0 40 JGAB COc1ccc(C(=O)NCc2nc3ccccc3n2C)cc1S(=O)(=O)N(C)Cc1ccccc1 9216906 QJJALRBYHAKNNJ-UHFFFAOYSA-N 478.574 3.333 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1=O 9216940 PFUDKKJOHXJWCN-PZJWPPBQSA-N 482.540 3.123 0 40 JGAB Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc4nonc34)c(=O)[nH]c2c1 9348687 AWTDPWNUIRAIEO-UHFFFAOYSA-N 450.476 3.357 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 9379038 KZGULUUWMCJVLX-UHFFFAOYSA-N 457.577 3.316 0 40 JGAB Cn1cc(C(=O)Nc2ccc(Br)cc2F)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9659709 GWXNBXAYKPPZCE-UHFFFAOYSA-N 471.286 3.231 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4nccs4)CC3)CC2)cc1 10269747 TXDBYMAMLVTBQD-UHFFFAOYSA-N 476.668 3.190 0 40 JGAB O=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1 10274377 MSEKKDQGODZYLT-UHFFFAOYSA-N 480.977 3.415 0 40 JGAB Cc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1ccccc1F 10275909 LLELNJIRJBCIIT-UHFFFAOYSA-N 485.493 3.032 0 40 JGAB NC(=O)CCCCCn1c(SCC(=O)Nc2c(F)cccc2F)nc2ccccc2c1=O 10606176 HPUOAHKICIZYIU-UHFFFAOYSA-N 460.506 3.451 0 40 JGAB COc1ccccc1N(CCC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C)cc1 10808950 MWKKSWISDJNVRK-UHFFFAOYSA-N 467.547 3.327 0 40 JGAB CCOc1ccc(OCC(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 12390252 KXZJZRDEMJCVOW-UHFFFAOYSA-N 482.606 3.000 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12483277 IXVNSTDKJUZLMR-DFBJGRDBSA-N 479.556 3.378 0 40 JGAB COc1ccc([C@H](CNC(=O)CSc2nccn2-c2cccc(F)c2)N2CCOCC2)cc1 12540169 NEOSXCYZFAXRLY-QFIPXVFZSA-N 470.570 3.302 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 12554353 AHRPMDYAQINSQV-QFIPXVFZSA-N 451.523 3.082 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)CC2)cc1C 12568429 YPYGRRHPKUIQHN-UHFFFAOYSA-N 489.682 3.345 0 40 JGAB C[C@@H](NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2)c1ccc(S(N)(=O)=O)cc1 12601291 ZBDBUZWNGSBOHM-MRXNPFEDSA-N 470.620 3.368 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1cccs1 12898954 CKNLGGPWEMQCDS-GOSISDBHSA-N 474.023 3.360 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@@H]3C)CC2)cc1 12928317 OSLUUFPFTRRUHI-INIZCTEOSA-N 476.620 3.471 0 40 JGAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 12993965 AATYVJGUTLEPGA-HSZRJFAPSA-N 458.580 3.372 0 40 JGAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3c4ccccc4C[C@H]3C)C2=O)cc1OC 13038859 MSIYOSPRQAKFFA-LRSOKBAUSA-N 481.574 3.308 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCN(C(C)=O)CC2)c1 13057523 ASAZGZZIWLOPKC-UHFFFAOYSA-N 459.568 3.107 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 13108869 QIOVBLFBMVBMPU-UHFFFAOYSA-N 452.916 3.172 0 40 JGAB O=C(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F 13130555 PXVBSXMHHOOXJW-UHFFFAOYSA-N 466.419 3.231 0 40 JGAB Cn1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 13149369 BBTICUQRSGDRBQ-UHFFFAOYSA-N 462.579 3.267 0 40 JGAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 13506680 KCHVQFVOHFEPCL-QHCPKHFHSA-N 465.506 3.444 0 40 JGAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1C 13676983 NZUGEZUTGRMLQD-NRFANRHFSA-N 487.622 3.397 0 40 JGAB CCN1C(=O)[C@H]2C(c3ccccc3)(c3ccccc3)N(C)C(=O)[C@]2(C(F)(F)Br)C1=O 15231428 SJVPAMRKPNQCGT-UZLBHIALSA-N 477.305 3.381 0 40 JGAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 15441573 GSZWAHHVSUWOGC-IBGZPJMESA-N 497.901 3.356 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1 15557699 FUISQGYOVVDKQP-UHFFFAOYSA-N 496.427 3.499 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccccc1Br 16084478 VVEYOQGHINGIIP-MRXNPFEDSA-N 484.368 3.318 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19221839 OQNLPPOBHFPRLO-DEOSSOPVSA-N 471.609 3.485 0 40 JGAB Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1C 19628222 LQCUMPBEWRCVKU-IEBWSBKVSA-N 454.548 3.279 0 40 JGAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c12 19822714 RGXJOWHLVAFTGP-UHFFFAOYSA-N 450.608 3.045 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)c1 19935478 MHEOFNQDBMFZOA-UHFFFAOYSA-N 451.932 3.100 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 20493804 QSGIAVGPDFWNAP-UHFFFAOYSA-N 451.520 3.034 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1cnn(-c2ccccc2)c1 21661874 RMIYNQHZOCPQKP-UHFFFAOYSA-N 496.523 3.261 0 40 JGAB CCc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 21884475 AOLLPBMCDHZDCT-UHFFFAOYSA-N 489.601 3.416 0 40 JGAB COc1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1NS(=O)(=O)c1ccc(F)cc1 22627211 JRSODBRNZRNQBL-UHFFFAOYSA-N 471.466 3.218 0 40 JGAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccc(O)cc2)CC1 23381610 MQIDYCXGSOXHDW-UHFFFAOYSA-N 470.573 3.248 0 40 JGAB CCOC(=O)C1=C(COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)NC(=O)N[C@H]1C 23865147 AVSCSPAJUPNRQC-AWEZNQCLSA-N 457.552 3.461 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(C)o3)N3CCOCC3)c2)cc1 23967905 PPYCFZNOHXAORG-QHCPKHFHSA-N 499.589 3.201 0 40 JGAB O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 32678997 AHJGIZUXBPKUOR-UHFFFAOYSA-N 486.537 3.329 0 40 JGAB COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38196380 PAKQVLULYHKIIE-OALUTQOASA-N 469.929 3.438 0 40 JGAB Cc1cc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 40150126 KQJUQSVCIXFQDY-UHFFFAOYSA-N 499.677 3.486 0 40 JGAB COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(F)c(Br)c1)C(C)C 40288103 WIIYUHAYBZVSJB-RDJZCZTQSA-N 453.312 3.166 0 40 JGAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5cccs5)CC4)nc3s2)cc1 41077521 GAYKZIUSCSGVNO-UHFFFAOYSA-N 451.577 3.146 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 58161256 LMDPKDCJCUTDKG-IBGZPJMESA-N 474.602 3.150 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 60103101 ZAQYOQVYHRTFSG-CQSZACIVSA-N 455.374 3.410 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2cc(NC(C)=O)ccc12 62481667 XNWYVZZPHAVFJD-NRFANRHFSA-N 480.517 3.431 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(Sc3ccc(C)cc3C)nccn2c1=O 65151014 XSFYJJZWSJZCGY-UHFFFAOYSA-N 463.519 3.084 0 40 JGAB COc1ccc([C@H]2c3c(C)noc3N[C@H](c3ccc(OC)cc3)C23C(=O)N(C)C(=O)N(C)C3=O)cc1 72332966 RHUMYSNAJCPLIW-LEWJYISDSA-N 490.516 3.336 0 40 JGAB COc1ccccc1N(C[C@@H](O)COc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1 95117066 GUCQGNOHOJDIOT-HXUWFJFHSA-N 470.547 3.289 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc2C1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 95549326 CTIZHPKKAUEBJY-PXLXIMEGSA-N 455.474 3.059 0 40 JGAB CCS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccc(Br)cc1 96521077 CBEFZUDORSVALO-ZJUUUORDSA-N 497.974 3.401 0 40 JGAB COc1cc(C(=O)COC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](C)N3)cc(OC)c1OC 98086782 RUTQEWZYTOFGJY-MGPLVRAMSA-N 457.405 3.256 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(OC)OC)cc1 100568203 IZYLMQIPCWFECI-YNHQPCIGSA-N 467.132 3.462 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(C)ccc21 100877171 FESQAPJYGZJBIF-VHXPQNKSSA-N 487.603 3.100 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(C)(=O)=O)ccc21 100877396 NBMPQLKLVBHDRI-XDOYNYLZSA-N 475.573 3.020 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCC(C)C)cc1OC 217491779 PNEKAMQPCUTJKR-UHFFFAOYSA-N 450.557 3.381 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222607690 IXXUCZOJODNPDE-SNJCGAMXSA-N 467.610 3.092 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223053729 VSFBOUDFRBWMNJ-NRFANRHFSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223147746 XINCYENEIFDGHG-QFIPXVFZSA-N 473.639 3.483 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223589247 DLLFCBUFBQVNEB-GOSISDBHSA-N 495.592 3.373 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223698129 GFZPDBJWSWIALQ-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224087547 SLUDDHOYVTVAJH-NRFANRHFSA-N 473.639 3.137 0 40 JGAB COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224496375 ARHVWVWGLBSEHX-XMMPIXPASA-N 482.558 3.155 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCC(C)C 224722300 BRHODYKCTZJTFT-OAQYLSRUSA-N 461.584 3.264 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)ccc21 225083259 HCWPJYNBFMJBCO-UHFFFAOYSA-N 484.397 3.250 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4cccc(C)c4)no3)CC2)cc1 225483446 KSNBANFVDSPHAK-UHFFFAOYSA-N 468.579 3.413 0 40 JGAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 225807723 UQXPGPFQFHGIDM-UHFFFAOYSA-N 452.001 3.137 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260761353 TZRAWUBYNPNTPY-HXUWFJFHSA-N 489.638 3.102 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260876899 BQBHEGBNQAMSGA-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260890360 CNAHZZCOHWTNFA-IRXDYDNUSA-N 452.960 3.149 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)c1 408556908 FHJXYXIGCUYKEJ-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1C 408594949 RKCULDAKCKSDKW-QFIPXVFZSA-N 485.650 3.370 0 40 JGAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408602088 HRVYBUYQGSXWRB-KRWDZBQOSA-N 466.003 3.143 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 408702451 GGNGRQXVLXEFKE-UHFFFAOYSA-N 478.567 3.292 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)ccc3O)c2=O)=N1 409038445 OYOXHJOSICMMGV-SQWSFHKJSA-N 454.935 3.157 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409092488 YYYPIJMAXVOZRF-ZPBCLNFZSA-N 455.967 3.350 0 40 JGAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl 409114110 IQJBBSDRBJIIRY-RQZCQDPDSA-N 492.315 3.385 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc[nH]2)C1=O)Nc1ccc(I)cc1 409328376 TYGDNGCSTKDBAJ-MDWZMJQESA-N 453.261 3.294 0 40 JGAB Cc1cc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)ccc1Br 409408307 BNOZIMIRHIATDI-UHFFFAOYSA-N 457.415 3.432 0 40 JGAB Cc1cnn(CCCOc2cccc(CN3CCOC[C@@](O)(COc4ccc(F)cc4)C3)c2)c1 585272989 PZANCWIUSFSJLT-AREMUKBSSA-N 469.557 3.442 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccc(F)cc3)CCO2)C1=O 643556670 NBWJACQWQREPJC-HHHXNRCGSA-N 484.568 3.456 0 40 JGAB CCc1cc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)on1 643557760 WKIXCBNWZSMGKF-RUZDIDTESA-N 455.555 3.102 0 40 JGAB COc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c(OC)c1 2055785371 IGELUIDMVGRGQQ-YWEHKCAJSA-N 487.556 3.136 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NCc1ccccc1)OCCO3 891289 ZUWWJJLPDVDFAO-FQEVSTJZSA-N 465.575 3.355 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc(C(=O)OC)c3)cc2c1 914213 KZVSDGSKEHVBOE-OAQYLSRUSA-N 484.574 3.247 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 3358594 RUNWRCTXJBNWDF-UHFFFAOYSA-N 474.329 3.452 0 40 JGAB CCn1c(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 3449769 ALYGAFHEPHTHIZ-UHFFFAOYSA-N 487.563 3.378 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 5957524 WPOWABXCIDJCMF-FCHUYYIVSA-N 498.576 3.304 0 40 JGAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1C(=O)NCCc1ccccc1 8860811 MYCLMCPHZFQBNS-UHFFFAOYSA-N 462.550 3.242 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 8900383 NQQIDSXQQWZEEE-INIZCTEOSA-N 496.568 3.099 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccnc3Cl)C2=O)cc1 9169984 NZCMSXCSIFSRNM-UHFFFAOYSA-N 480.908 3.186 0 40 JGAB COc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)ccc1OCC(=O)N1CCOCC1 9254850 AOOPCQRYHDTZLE-UHFFFAOYSA-N 468.506 3.227 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 9378688 QQYIDKFRYHHQRB-IBGZPJMESA-N 459.531 3.378 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 9405063 GXXRAYVGGXGDOM-UHFFFAOYSA-N 462.553 3.018 0 40 JGAB Cc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O 9635277 ZCBQDHYSAITICE-UHFFFAOYSA-N 459.550 3.401 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)OC 9646462 QENHZDLHRRESSX-OXJNMPFZSA-N 452.617 3.089 0 40 JGAB CCn1c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)nnc1N1CCOCC1 9884789 NGTYIFDOZKJRCJ-FQEVSTJZSA-N 496.593 3.206 0 40 JGAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1S(=O)(=O)c1ccc(Br)cc1 10119318 JHNUGFRIWBKVLT-CQSZACIVSA-N 485.425 3.374 0 40 JGAB CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1 11665887 FNNFOOILOGYLLH-UHFFFAOYSA-N 475.528 3.491 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(Cl)cc(Cl)c1 12536895 AMRIJEZOLFVVPG-IBGZPJMESA-N 450.322 3.058 0 40 JGAB Cn1c(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)nc2ccccc21 12540189 VNPWDNDBXNUMCE-UHFFFAOYSA-N 460.559 3.250 0 40 JGAB C[C@H]1CN(CCNC(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)C[C@@H](C)O1 12751629 JFFUGLJEVDZCHB-CALCHBBNSA-N 490.398 3.306 0 40 JGAB C[C@H]1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1 12870405 JIIQMVLXLLJGRL-AWEZNQCLSA-N 477.410 3.196 0 40 JGAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12882014 IJGUIIAGFWXCOQ-UHFFFAOYSA-N 455.502 3.354 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)c2c1 12897853 JUQDJYKZTXQKLK-UHFFFAOYSA-N 484.556 3.446 0 40 JGAB biogenic COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3CCCc4ccccc43)C2=O)cc1OC 13038056 ORWKFYMNTQJING-JCMHNJIXSA-N 481.574 3.309 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 13135100 AFFWERPBMBFHRN-UHFFFAOYSA-N 473.595 3.098 0 40 JGAB O=C(c1ccco1)N1CCN(C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13146081 HSTAUWWCVZXWGC-JOCHJYFZSA-N 456.489 3.483 0 40 JGAB Cc1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)C(C)C)c1 13502796 BTDLFUQJEJQCHJ-XMMPIXPASA-N 483.590 3.241 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13508263 KERVRNVBGUZBNN-RUZDIDTESA-N 491.523 3.116 0 40 JGAB Cc1ccc(SCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 16044130 SQXXRYCFOZDKRY-UHFFFAOYSA-N 498.626 3.317 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1cccs1 16695131 CWNUOGRQLNZNTD-UHFFFAOYSA-N 487.603 3.427 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NCCc2csc3nc(-c4ccccc4F)nn23)c1 16944914 SNBUOPDLMVWFET-UHFFFAOYSA-N 462.528 3.135 0 40 JGAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2N)c(C)c1 17150951 VPZNFZSAZANCAG-HNNXBMFYSA-N 455.540 3.078 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl 19934383 WZSHDUXIOFQHAV-UHFFFAOYSA-N 453.369 3.490 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCSCC2)cc1 20098488 FSGGAUGCYJPDTF-QFIPXVFZSA-N 480.619 3.099 0 40 JGAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(OC)cc1 20457544 BOIVNRVBLPWRRV-FQEVSTJZSA-N 452.960 3.251 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1 21313447 MVPXWAGFWPSETJ-QZTJIDSGSA-N 466.607 3.466 0 40 JGAB CCOc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(Cl)cc1 22111657 GJPIMDYCBVTSEL-UHFFFAOYSA-N 453.728 3.393 0 40 JGAB Cc1ccc(NC(=O)NC(=O)CN(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1 23861756 RPOXYAVKRBKJJG-UHFFFAOYSA-N 452.433 3.421 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cs2)cc1 23956726 QSXQRHLWYNTVSZ-UHFFFAOYSA-N 488.610 3.278 0 40 JGAB Cc1nnc(SCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)n1Cc1ccccc1 24302677 WIGMGPNGCPEKPB-UHFFFAOYSA-N 463.607 3.006 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606679 OEILQLTZVUJUJR-SFHVURJKSA-N 484.603 3.113 0 40 JGAB O=C(Nc1cccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1)c1ccc(F)cc1 24780562 TTYCYPSCADFGHO-UHFFFAOYSA-N 471.496 3.016 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NCc1ccccc1Cn1ccnc1 25614381 TYKMZCKFNAYJDE-NRFANRHFSA-N 460.987 3.204 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(NC(N)=O)cc1 25882358 IWGCWJLSKNXJFY-UHFFFAOYSA-N 466.519 3.190 0 40 JGAB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(C(=O)O)cc2)C3=O)cc1 32598046 YSBCLFLEMBLNGQ-GAJHUEQPSA-N 482.539 3.331 0 40 JGAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 32910636 FYMDSGZSFPMZHK-KDOFPFPSSA-N 466.943 3.072 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 35851473 YVJLMBZWDDLOBM-BURNTYAHSA-N 466.921 3.352 0 40 JGAB O=C1C[C@@H](c2ccccc2)N(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CCN1 62566767 BJXIVSMOHNKXNX-VWLOTQADSA-N 482.584 3.283 0 40 JGAB COc1cc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc(OC)c1OC 67208612 QHXDRTDGCSPNAX-UHFFFAOYSA-N 485.500 3.376 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5F)CC4)ccn3n2)cc1 67262514 JTGIJCYPXOLITA-UHFFFAOYSA-N 489.551 3.440 0 40 JGAB O=C(CCCCCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96114902 KJKSXQMPWGSHMP-QFIPXVFZSA-N 473.533 3.152 0 40 JGAB biogenic Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H]12 100564998 DAPPNHWZEJNIAA-WZAJKVKWSA-N 452.510 3.277 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 103118014 KXJBSFYDWPHKMC-BHDDXSALSA-N 480.442 3.298 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222383066 FFZNYIVWOHQJLR-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222648724 YHSOBYNGNOCPML-NRFANRHFSA-N 498.020 3.432 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223223973 PXEDQRVVHSLRBM-JOCHJYFZSA-N 491.629 3.443 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)s2)cc1 223641056 LSVKXDWGGVAHJU-UHFFFAOYSA-N 478.983 3.440 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224628655 PLUQKDIKKWAGTR-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccco2)s1)c1ccc(Cl)cc1 224744217 QDUKMOKIUZVDLI-UHFFFAOYSA-N 458.974 3.249 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224988439 SOFYYTRPAAEYNA-TZIWHRDSSA-N 473.639 3.401 0 40 JGAB Cc1ncc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)c(C)n1 257327694 XCHHQFINRAYGNA-UHFFFAOYSA-N 487.000 3.297 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1 408639769 ZBKROWPSEHTXNA-IBGZPJMESA-N 453.491 3.431 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1C 408660585 URVCEIPCLCIDLD-CQSZACIVSA-N 478.332 3.285 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 409197223 ZDDRMAGCXMIARP-UHFFFAOYSA-N 488.347 3.243 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)Nc1ccc(I)cc1 409329652 GRIFNTVZRIVWEO-RIYZIHGNSA-N 465.272 3.361 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1ccnc1C 585271419 HTSCXCZTJRHTNB-MHZLTWQESA-N 499.583 3.451 0 40 JGAB Cc1nc(-c2ccccc2)sc1CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1558351805 DYGIAXRJDMYKTK-UYAOXDASSA-N 453.539 3.078 0 40 JGAB O=C(NC[C@H](O)CO)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 2037949494 KBQLJKOATNBFIM-VWLOTQADSA-N 452.595 3.278 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccccc1 2091441 QVQNLKQUCXWKDI-QFIPXVFZSA-N 476.529 3.284 0 40 JGAB biogenic COc1ccc(CCNC(=O)[C@@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@@H]3SC2(C)C)cc1 2112908 QMTJKXRSGBLKIR-REWPJTCUSA-N 456.564 3.420 0 40 JGAB biogenic CCOC(=O)C1=C2N3CCCCCC3=NN2C(=O)N[C@]1(c1ccc(OC)cc1)C(F)(F)F 3249260 PTFDTUCQSSYSKR-FQEVSTJZSA-N 452.433 3.456 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(I)cc2)cc1 3263875 BZAQWPYMPRZOQS-NSHDSACASA-N 452.248 3.434 0 40 JGAB COc1ccc(CCn2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1OC 3362135 JEQYFUBCNOMOGE-CYBMUJFWSA-N 473.620 3.420 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)c(OC)c2)C1=O 3382048 SMBIDHYHXRIGES-QFIPXVFZSA-N 461.902 3.080 0 40 JGAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 5981457 PFPCMBQPMONEIV-MRXNPFEDSA-N 483.537 3.499 0 40 JGAB Cc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 8687758 JXAVSSZQZGQZEJ-UHFFFAOYSA-N 456.612 3.174 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)c1ccc2c(c1)OCCCO2 8721363 YFGOPGPQGWFZPR-UHFFFAOYSA-N 452.536 3.240 0 40 JGAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 8762603 OXONXLSNJIAXDG-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB C[C@@]1(CSc2ccccc2C(=O)NCc2ccccc2CN2CCCCC2)NC(=O)NC1=O 8853259 YKHDKTHLYDHUJZ-VWLOTQADSA-N 466.607 3.293 0 40 JGAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)c1 8868473 WOAQBGNYXOXIIA-QGZVFWFLSA-N 468.369 3.052 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1 9130668 LNZDSPQLHDSCMY-UHFFFAOYSA-N 450.392 3.201 0 40 JGAB O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1cccs1 9373219 GDBPYXAKCFFEJP-NRFANRHFSA-N 486.571 3.306 0 40 JGAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9440007 RCTGMTFZNFPIMK-UHFFFAOYSA-N 472.350 3.359 0 40 JGAB CCn1c2ccccc2c2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)nc21 9493950 CLKXJZSFPLARJZ-SFHVURJKSA-N 495.630 3.307 0 40 JGAB O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9494455 JHRSPARKVJGHHG-HXUWFJFHSA-N 460.621 3.246 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)NCCN(CC)CC)cc3)CC2=O)cc1 9509341 XXJUJJRZXPDAJW-FQEVSTJZSA-N 466.582 3.149 0 40 JGAB Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1 9631927 HDGQYLBMWJDZQW-UHFFFAOYSA-N 458.458 3.209 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)sc2c1CCCCC2 9633880 RBRWQUCQBMUWNH-AQTBWJFISA-N 495.561 3.279 0 40 JGAB CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)c1 9707653 TUINUHHDKSBVOY-UHFFFAOYSA-N 498.542 3.193 0 40 JGAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 9790997 YYZWSBCBMUZWPV-QGZVFWFLSA-N 465.579 3.371 0 40 JGAB Cc1cccc(-n2c(S[C@H](C(=O)N3CCOCC3)c3ccccc3)nnc2N2CCOCC2)c1 9863622 OLCJHMUBUWKQLO-QFIPXVFZSA-N 479.606 3.105 0 40 JGAB Cc1cc(C)cc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)c5ccccc5)c(=O)n(C)c4nc23)c1 10327587 XKZKRINKEAZPSI-UHFFFAOYSA-N 455.518 3.255 0 40 JGAB CCOc1cc(C(=O)NCC(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc(OCC)c1OCC 12529966 TXEDLJNICAMVNO-GOSISDBHSA-N 498.576 3.129 0 40 JGAB Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C1CC1 12543374 LYZMSKWAGQXXJG-UHFFFAOYSA-N 473.624 3.380 0 40 JGAB CCn1c(CCC(=O)OCC2CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12547814 SJEOIUDRJLHSSB-UHFFFAOYSA-N 463.600 3.133 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 12607633 QRRXNLPXCKGMRS-UHFFFAOYSA-N 458.367 3.333 0 40 JGAB O=C(CN1CCN(C(=O)c2sc(-c3ccccc3)nc2-c2ccccc2)CC1)N1CCOCC1 12613381 SOLYZCBVCOMYCL-UHFFFAOYSA-N 476.602 3.094 0 40 JGAB Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)CC2)c1 12633075 VGWHGLBYYCLVGA-UHFFFAOYSA-N 473.503 3.017 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CC[C@H]4CCCC[C@@H]4C3)CC2)c(C)c1 12678371 BYKZNCHPEJZLIE-DHIUTWEWSA-N 489.682 3.264 0 40 JGAB Cc1ccn(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)nn2)n1 13010066 FJDVTELTJGKWDZ-UHFFFAOYSA-N 464.507 3.286 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 13063503 FJJQBLDRUAOJHJ-MUUNZHRXSA-N 482.540 3.440 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 13128281 LJZPMFUFFNYQPN-NRFANRHFSA-N 472.542 3.117 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498660 VIFJQPHFQIEXES-QHCPKHFHSA-N 494.552 3.079 0 40 JGAB CCc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)C(C)C)cc1 13502816 VWHVGZKTNITISB-VWLOTQADSA-N 497.617 3.495 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c2)cc1 18100154 NVUREWGVXKVYDS-UHFFFAOYSA-N 492.557 3.029 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502024 QPSDGQWNXJKTCR-RNLGNXJRSA-N 494.544 3.068 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC 20021361 JWBTYWOPCONVOL-GOSISDBHSA-N 476.595 3.381 0 40 JGAB COC(=O)c1cc2cc(NC(=O)c3cc(OC)c(OC)cc3N(C)S(C)(=O)=O)ccc2s1 20030155 PHTCFTMEDGABEG-UHFFFAOYSA-N 478.548 3.353 0 40 JGAB O=C(Cn1ccc2ccc(Br)cc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 20729330 AJQZRANDNAHFTD-UHFFFAOYSA-N 480.359 3.076 0 40 JGAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 20889103 OTBSYBVABLBEIA-UHFFFAOYSA-N 461.587 3.396 0 40 JGAB O=C(NCCCN1CCCC1=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 20956658 BNGMIKOWNRSSTP-UHFFFAOYSA-N 486.413 3.054 0 40 JGAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 20984863 PYIUWFHLBFRNNT-LJQANCHMSA-N 490.585 3.498 0 40 JGAB COc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21555133 GVPQABSBQJNVOC-GOSISDBHSA-N 467.591 3.491 0 40 JGAB CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OC[C@H]3COc4ccccc4O3)c2C1 21982178 VHLPBHJHZMRUFQ-GFCCVEGCSA-N 450.534 3.304 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)n3cc(C)ccc3n2)[C@H]1c1ccc(OC)cc1 22218083 FGKXIUAWXVTXFC-SQJMNOBHSA-N 463.534 3.445 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCc2cccnc2)cc1 22233012 HVPMWKJKDIIWIC-UHFFFAOYSA-N 459.955 3.396 0 40 JGAB O=C(c1ccccc1)c1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 22373631 LSUMTJBUZQRPQM-UHFFFAOYSA-N 452.514 3.112 0 40 JGAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 22568084 SWAOOPNJKUVVEZ-AWEZNQCLSA-N 461.440 3.474 0 40 JGAB O=C(CN1CCN(CC(=O)N(Cc2ccco2)C2=CCCCC2)CC1)Nc1ccc(F)cc1 22800144 IOMPOGDBBWORCX-UHFFFAOYSA-N 454.546 3.462 0 40 JGAB COc1ccc(-c2noc(CCCCCNC(=O)Cn3cnc4ccc(F)cc4c3=O)n2)cc1 23109883 BPVQVMONFLLHFD-UHFFFAOYSA-N 465.485 3.123 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O 23936734 FRVUOVUIHXDLLB-UHFFFAOYSA-N 457.534 3.362 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)c1 24664599 GWCWAVMYGDSTMJ-UHFFFAOYSA-N 495.601 3.463 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)C2=O)cc1 24788828 NDBGMNZUZGDANM-MHZLTWQESA-N 476.577 3.454 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(C(F)(F)F)cc3)cc2)CC1 32493154 ASYFVYYNURVBFQ-UHFFFAOYSA-N 455.502 3.213 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCSc4ccccc43)CC2=O)cc1 32675504 UXEIUUMQIAPPRT-QGZVFWFLSA-N 473.620 3.209 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3nc(N4CCCC4)ncc3Cl)CC2)c1C 40119595 PIBDZHXRQWHALI-UHFFFAOYSA-N 492.045 3.111 0 40 JGAB O=C(Nc1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1 41077478 QMIFLSLGTWRBRK-UHFFFAOYSA-N 482.516 3.446 0 40 JGAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1cccc(C(F)(F)F)c1 57520081 VXQYYXUFUYCRRE-UHFFFAOYSA-N 462.457 3.304 0 40 JGAB Cn1c(=O)n(CC(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c2ccccc21 59279504 SXGXQLAKHNRWIB-UHFFFAOYSA-N 469.589 3.297 0 40 JGAB CCOc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1OCC 223112922 MJJLHRMKFRUIKN-LBPRGKRZSA-N 456.590 3.360 0 40 JGAB COc1ccccc1N(CCCC(=O)NCc1ccccc1-n1ccnc1C)S(C)(=O)=O 223608898 MGXQWOYZJQHGBG-UHFFFAOYSA-N 456.568 3.052 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 223782840 DRZZKWXGPYFZMW-NRFANRHFSA-N 485.650 3.400 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)C)CC2)cc1 223836793 JAVAQZVPOFVADR-UHFFFAOYSA-N 460.596 3.415 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223853734 NIYMSTMSUBIEHL-GOSISDBHSA-N 478.636 3.310 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 223975265 NRUDOZKQEWNVJO-UHFFFAOYSA-N 463.625 3.141 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224198839 BLABWPWIBMQEJN-NRFANRHFSA-N 473.639 3.113 0 40 JGAB COc1cc(C)c(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1C 224277139 MRMADMHDUZTCNA-UHFFFAOYSA-N 453.568 3.229 0 40 JGAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)c1 225024342 XPHVLIJPGOORBX-UHFFFAOYSA-N 483.571 3.443 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)ccc1Cl 225063091 BNLCBJNQVAKIOB-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225474054 FZGTXWLUBYPHAP-XMSQKQJNSA-N 477.602 3.314 0 40 JGAB COc1ccc(C(=O)Nc2c(C)cc(Br)cc2C)cc1S(=O)(=O)N1CCOCC1 226045371 XPOHLRCMCUNRES-UHFFFAOYSA-N 483.384 3.348 0 40 JGAB Cc1cc(CN2CCC3(CC2)Cc2nnc(C(=O)NCc4ccco4)n2-c2ccccc2O3)no1 306134370 NLDYJVLDHZMEBM-UHFFFAOYSA-N 474.521 3.056 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 408593764 OCVUIQDTGPQYSZ-CQSZACIVSA-N 472.394 3.018 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)c(OC)c1 408669294 VRMMNMRPZPRHPV-YWBKXGLFSA-N 478.501 3.201 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCCC1 408699493 XFJZTDIPTZQGAG-UHFFFAOYSA-N 471.623 3.449 0 40 JGAB COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OC 409104357 DIFATFCSIUCPGC-SXGWCWSVSA-N 474.311 3.306 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@@H]3C2=O)cc1 504693575 HXFHKRCYRGMGFS-YWNPBTLJSA-N 466.335 3.189 0 40 JGAB biogenic O=S(=O)(Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1)c1cccc(-n2cnnn2)c1 519399122 SXSWUSGBYURXQS-UHFFFAOYSA-N 453.434 3.285 0 40 JGAB CCn1c(CCCC(=O)NCC2(O)CCN(c3ccnc4ccncc34)CC2)nc2ccccc21 2037880116 AYHZAZJFLNQOCW-UHFFFAOYSA-N 472.593 3.470 0 40 JGAB COCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O 2115826 OIESAWQEJTXEOJ-SIKLNZKXSA-N 468.351 3.262 0 40 JGAB biogenic O=C1N[C@H](CCc2ccccc2)C(=O)N1CCS(=O)(=O)Oc1ccc(Cl)cc1Cl 2701239 JFNJHMYVSIWPQM-MRXNPFEDSA-N 457.335 3.255 0 40 JGAB NC(=O)c1c(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)sc2c1CCCC2 3314596 XBHHITBJOAZCLH-UHFFFAOYSA-N 466.540 3.355 0 40 JGAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)c(Cl)cc1Cl 3441250 HBIDNHBZIKHADY-AWEZNQCLSA-N 473.378 3.389 0 40 JGAB Cn1nc(CC(=O)Nc2nnc(SCCC(=O)Nc3ccccc3)s2)c2ccccc2c1=O 8715401 UBRGWXVJFCTPQB-UHFFFAOYSA-N 480.575 3.087 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@@H]1c1ccc3c(c1)OCCCO3)C2=O 8724383 YCCHJOCHKAXOEY-WHEQYPTASA-N 455.555 3.402 0 40 JGAB CCN(C(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)[C@H]1CCS(=O)(=O)C1 8879912 GDDXJKSLZTXQQZ-SFHVURJKSA-N 458.605 3.017 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(-n4cnnn4)cc3)ccc2C)cc1 9130118 JRJZNQCWILSQTN-UHFFFAOYSA-N 478.534 3.423 0 40 JGAB C[C@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9227495 SOMYYXBVJFFYSO-QGZVFWFLSA-N 494.573 3.463 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2CC(C)C)cc1 9284270 FNOPTEYEXIMDNB-OAHLLOKOSA-N 489.623 3.376 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccncc1)CC2 9305626 QYQMGCYYPAGRNL-BVZFJXPGSA-N 474.561 3.461 0 40 JGAB biogenic CCOc1ccc(CCNC(=O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)cc1OCC 9487313 KFFKHAPSEXQPSZ-RUZDIDTESA-N 471.529 3.139 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1Br 9492731 FJQOFAPRFVRUND-UHFFFAOYSA-N 455.378 3.182 0 40 JGAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21 9660678 NSXNMZNSDFIYNU-UHFFFAOYSA-N 464.909 3.297 0 40 JGAB COc1ccc(OCCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 9666796 AQVCRHZPZWNKQG-UHFFFAOYSA-N 491.591 3.327 0 40 JGAB COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1OC 10276795 FMMXECDYKRLOQA-MHZLTWQESA-N 475.545 3.325 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(C)c1 10446838 LBGXBCMHMWWSDP-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)c2cccs2)cc1 11903920 MUPDHLVLXBQZHT-NRFANRHFSA-N 482.583 3.374 0 40 JGAB CC(C)OC(=O)c1ccc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1 12324410 WEXJLPQYWLKCQB-VWNXMTODSA-N 466.559 3.496 0 40 JGAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3I)ccc21 12508565 YDECLWXBEPHADG-UHFFFAOYSA-N 456.305 3.391 0 40 JGAB C[C@H]1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)C[C@@H](C)O1 12533105 BSNUIWIBFZIZKU-CALCHBBNSA-N 466.563 3.450 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cncn3-c3ccc(F)cc3)CC2)cc1 12604247 DLDDQMNOKUTNII-UHFFFAOYSA-N 456.543 3.282 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4n3C(C)C)CC2)cc1 12629227 CAFYQPUYQRHLMK-UHFFFAOYSA-N 488.635 3.251 0 40 JGAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C(=O)OC)cc1 12655786 ZBICDZXGCKEUIB-XOBRGWDASA-N 460.914 3.453 0 40 JGAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)NCc1ccccc1 12796175 CZVGDNYTEDBARO-KRWDZBQOSA-N 467.547 3.375 0 40 JGAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NC(C)C)cc1 12893290 SLHUNGSMGGNQGT-HJPURHCSSA-N 455.555 3.283 0 40 JGAB biogenic O=C(c1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12907948 LQNMEWPSWVPWEO-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)NCCc1cccc(Cl)c1 12934792 QWWDTOAFENFWIP-UHFFFAOYSA-N 472.014 3.267 0 40 JGAB C[C@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12945971 BDEDPJZJJYFTPL-OAHLLOKOSA-N 456.395 3.468 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12976221 OUYYRDJOBPOCIK-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)c4ccc5c(c4)NC(=O)CO5)c(=O)c23)C1 13086607 JZXSFJRAPHJLLM-ZDUSSCGKSA-N 452.536 3.218 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC[C@@H]4CCCO4)cc3)ccc12 13778813 KSXZGOHRIBKODH-FQEVSTJZSA-N 451.475 3.132 0 40 JGAB COc1cccc(CN2C(=O)[C@@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)N=C2O)c1OC 13778961 RJDAPLDYEJANFN-QFIPXVFZSA-N 495.454 3.436 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 14171633 JLZAOYJKMNAGQN-QGZVFWFLSA-N 494.544 3.448 0 40 JGAB O=c1[nH]c(CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)nc2ccsc12 14190158 NZIPFFACSARVPU-UHFFFAOYSA-N 472.571 3.007 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)c1 14239535 WRQAHHLKCKWJRU-UHFFFAOYSA-N 467.598 3.044 0 40 JGAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)[C@H]1CC(=O)N(CCc2ccccc2)C1 14247800 ZBKUQTYCKMHQGD-SFHVURJKSA-N 475.998 3.154 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1 15557401 GJAJXMKOQQWUMH-UHFFFAOYSA-N 468.531 3.222 0 40 JGAB O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCN(Cc2ccccc2)CC1 16848409 WVKPGBJECCATAC-UHFFFAOYSA-N 488.610 3.360 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)c(C)c1 19908867 SATBLIRPDDFMIG-QHCPKHFHSA-N 454.592 3.203 0 40 JGAB O=C(NCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)o1 21927915 BXJLQEZYIVOZKX-UHFFFAOYSA-N 474.277 3.135 0 40 JGAB C[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22308653 SIONHONATAJWHG-QGZVFWFLSA-N 490.578 3.302 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1OC(F)(F)F 23394332 VNZRKZZMQPDHJP-UHFFFAOYSA-N 459.446 3.193 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 24661829 ZDMZVPMTOKJFEP-QGZVFWFLSA-N 458.561 3.139 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1 25249999 QLZAWHGPEAJPRJ-UHFFFAOYSA-N 483.384 3.481 0 40 JGAB O=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCn2c1nc1ccccc12 30794559 PCZLENBEYPZKGX-UHFFFAOYSA-N 453.296 3.222 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1NC(C)=O 32870659 ISHJEADMYUECOY-UHFFFAOYSA-N 451.976 3.204 0 40 JGAB COc1ccccc1-c1nc(Cn2nnc(C(=O)NCc3ccc(Cl)cc3)c2N)c(C)o1 33291619 QDYFDUIMDHTUNT-UHFFFAOYSA-N 452.902 3.464 0 40 JGAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 33325645 CQXPODUAJNPGBV-HXUWFJFHSA-N 452.536 3.429 0 40 JGAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@H]3CCC[C@H](C)[C@H]3C)C2=O)cc(OC)c1OC 34377513 CIAZDMDMKCZFTF-ZRQURBGRSA-N 487.475 3.077 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1 35361575 AJEVPMIEHIQFNJ-VAWYXSNFSA-N 488.632 3.338 0 40 JGAB CC(C)(C)c1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)NC2=O)cc1 35432680 CGXZJWODXXLHNB-UHFFFAOYSA-N 461.534 3.362 0 40 JGAB Cc1cc2ncn(CC3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)c2cc1C 38534518 YNHZSYUDILZQPX-UHFFFAOYSA-N 496.633 3.226 0 40 JGAB C[C@@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCC1 41155031 MVDPWQXFQZANKR-AWEZNQCLSA-N 455.374 3.479 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1 48990878 XRYQOIHBQPRJMY-UHFFFAOYSA-N 498.995 3.124 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(Cl)cc1Cl 57561415 UTNJKATWPAKGJA-UHFFFAOYSA-N 458.367 3.190 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C\c1ccc(Br)s1 96557085 ZNDUIIZWSLUOKA-CLTKARDFSA-N 487.397 3.192 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3COc4ccccc4O3)C2=O)cc1OC 96593056 QDOMMLYYJDFIGF-DZSVRRGNSA-N 484.530 3.086 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1 100432222 LTICWNYPCZIWQP-VITJCVKKSA-N 497.611 3.230 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222967462 VLQUSXOBTBMALN-NRFANRHFSA-N 473.639 3.403 0 40 JGAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145390 PHKMVMQMAMSGIA-DEOSSOPVSA-N 466.965 3.467 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 223233495 DIZHPRZISJHEHU-SFHVURJKSA-N 484.309 3.363 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223632704 YNFLNMCRENQFAM-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CN(Cc1ccc(C(=O)NCCCN2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224434611 MBWLXPMVTVVAHZ-UHFFFAOYSA-N 450.004 3.376 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225014824 OJEGGRRWGZXVBE-LJQANCHMSA-N 478.014 3.357 0 40 JGAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225252918 FQFAVOWYQDNQCO-TZMCWYRMSA-N 459.351 3.104 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225435716 ASDKIXNRSZMOTH-IFMALSPDSA-N 487.666 3.444 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)ccc1Cl 225651815 PJIKECPIVIZLJY-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(OC)c4)no3)ccc21 225735637 LJKXEKFLLMSPDD-UHFFFAOYSA-N 460.537 3.010 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1OC 225921489 MRYLGHYWNJKTET-FQEVSTJZSA-N 460.596 3.080 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCC[C@@H](C)C3)n2)cc1 225930835 KPRSWAYVAIGPOZ-QGZVFWFLSA-N 456.616 3.045 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@H]3C2=O)cc1 247909727 LBERSECVYLVPHE-IPRDPGLQSA-N 451.910 3.088 0 40 JGAB CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@]2(C[C@@H](Oc3ccccc3F)CO2)C1 257214697 CNBRZUKOEAXLDJ-YNJKOYDBSA-N 458.505 3.399 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261042827 YUHWFWCTBNVHGP-LJQANCHMSA-N 459.612 3.093 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1C 408657792 PJRGPYRTYYORDY-HSZRJFAPSA-N 499.567 3.497 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408663024 NILKHTYLRFXKSK-NSISKUIASA-N 460.486 3.109 0 40 JGAB COc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1 408923275 BDVFZWUOKSPKIO-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(O)c4)c(=O)n32)cc1 409036806 BQDIEZWPVDYOHT-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB CCN(CC)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 409112016 JRXIUJTZHHLXMO-UHFFFAOYSA-N 472.348 3.355 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 409363721 UQOHEPJDACVANV-UHFFFAOYSA-N 468.564 3.094 0 40 JGAB NCCc1cn(C(=O)CN2CCCCCCOc3ccccc3Nc3ncccc3C2=O)cn1 643585253 UEGDMPUYTONOLM-UHFFFAOYSA-N 462.554 3.258 0 40 JGAB COc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c(F)c1 1549166925 KOBUCSDZHKFLDL-HSZRJFAPSA-N 479.552 3.299 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 903435 PKRXBMQHHCBTIH-OAQYLSRUSA-N 480.569 3.116 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1cccnc1Cl 2660321 AOMBHYDLFGSPAN-UHFFFAOYSA-N 463.877 3.369 0 40 JGAB CC(C)CN(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)[C@H]1CCS(=O)(=O)C1 4167152 MHTORVLDFGQKOG-LBPRGKRZSA-N 484.953 3.165 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OC)cc2)s1 6135542 NASSXUARLHTINM-UHFFFAOYSA-N 453.553 3.483 0 40 JGAB O=C(CSc1nnc(Nc2ccccc2)s1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 8720384 YTEZYLYPBQJOGG-MRXNPFEDSA-N 452.627 3.332 0 40 JGAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccoc3)c(=O)n12 8856006 ABORJFAXBDMMOZ-DIEHUHGESA-N 471.538 3.226 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc12 8883193 AJHAECYLMGDNEC-UHFFFAOYSA-N 465.466 3.500 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)C3=O)ccc2c1 8922913 XXEFFXQQJMKRKS-RKOGDMNLSA-N 486.528 3.379 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 9209901 QIZUYHNBTRILRN-MDTICMOCSA-N 451.910 3.088 0 40 JGAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1 9215803 MKQAWFGASISVNY-GOSISDBHSA-N 475.954 3.243 0 40 JGAB COc1ccc(CCn2c(C)c(C)n3c4c(=O)n(CCC(C)C)c(=O)n(C)c4nc23)cc1OC 9243592 FIZOAKHWIKETDB-UHFFFAOYSA-N 467.570 3.072 0 40 JGAB CCOc1ccc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)cc1 9253681 YTVCFXVVNUGBBN-LAFOYAEKSA-N 468.897 3.074 0 40 JGAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCc3ccccc3C2)n1C 9263134 PYKSYEBUEAIETG-HNNXBMFYSA-N 453.543 3.122 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9465548 IXMHSMYYTJFWJZ-UHFFFAOYSA-N 463.462 3.281 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1 9506753 JQUPQHXFWBQWHC-LJQANCHMSA-N 497.617 3.109 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O 9509661 JZNRBEVMQPSWBL-IBGZPJMESA-N 463.275 3.087 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1 9525867 HVRCGZWVIAUETQ-LJQANCHMSA-N 452.507 3.405 0 40 JGAB Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 9531838 HNHXAFYEIZMNLG-LJQANCHMSA-N 491.038 3.444 0 40 JGAB CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)[C@@H]1CCS(=O)(=O)C1 9612457 IDTBXYPZLPZEEX-CTDFXDFQSA-N 499.614 3.193 0 40 JGAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cc1 9633243 WJIUTANDLRYOFJ-HXUWFJFHSA-N 452.532 3.390 0 40 JGAB NC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3-c3ccccc3)c2)CC1 9748559 WMFGBYQUOAEEMB-UHFFFAOYSA-N 463.559 3.492 0 40 JGAB O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1c(Cl)cc(Cl)cc1Cl 9958195 KLVKEKRCCFGQPI-UHFFFAOYSA-N 465.742 3.497 0 40 JGAB Cn1cc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666165 DRFMUVQMSDPPDJ-UHFFFAOYSA-N 475.593 3.321 0 40 JGAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1 12917005 NZMKFQSBBGGGBH-NFBKMPQASA-N 498.567 3.467 0 40 JGAB CC(C)NC(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 13015549 XFEFGGCIBFGSTK-UHFFFAOYSA-N 459.300 3.344 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 13059856 GTMWLJXHPXTKRQ-IBGZPJMESA-N 457.596 3.221 0 40 JGAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1OC 13063382 YEKHZAOPSMUVRJ-UHFFFAOYSA-N 472.485 3.259 0 40 JGAB CCOC(=O)C1=C(COC(=O)CSCc2c(C)noc2C)NC(=O)N[C@H]1c1cccs1 13131309 NQOVRXKICWNVFO-SFHVURJKSA-N 465.553 3.001 0 40 JGAB O=C(CCSc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13164711 QTYNREVTLFEOPU-UHFFFAOYSA-N 498.573 3.141 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13165381 JFLGYUDLAPEFLL-NBVRZTHBSA-N 467.591 3.142 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495666 KWXZJTQXAWKARN-NRFANRHFSA-N 478.553 3.441 0 40 JGAB COc1cc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)ccc1OC(C)C 13648834 QHFQXDCGOVYDGC-UHFFFAOYSA-N 462.568 3.206 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C(C)C)cc1 13729894 UCJZEUPXFBVBOA-QHCPKHFHSA-N 477.565 3.307 0 40 JGAB O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1csc(-c2ccc(F)cc2)n1 14187983 RERYAWPEMVDBIR-IBGZPJMESA-N 488.562 3.322 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)N(C)C 14230879 NMBXXYYIWPVVPN-QFIPXVFZSA-N 459.612 3.149 0 40 JGAB CN(Cc1ccccc1Cl)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 15764693 VCBQSBOJXKDDMW-UHFFFAOYSA-N 477.970 3.081 0 40 JGAB Nc1nc(SCC(=O)Nc2ccc(F)cc2)ncc1S(=O)(=O)c1ccc(Cl)s1 17156190 RKQALZXVRMDHCK-UHFFFAOYSA-N 458.949 3.476 0 40 JGAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)ccc2s1 20018883 KUOKIDBNXMNCTL-UHFFFAOYSA-N 462.549 3.392 0 40 JGAB CC(C)Oc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 20107016 KOPQXZSCHOBMCT-UHFFFAOYSA-N 452.960 3.078 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)cc2)CC1 21046829 VUTFQEJRVFGYEF-UHFFFAOYSA-N 499.589 3.223 0 40 JGAB Cc1sc2nc([C@@H](C)Sc3nnc(CCC(N)=O)n3Cc3ccco3)[nH]c(=O)c2c1C 22749716 PYTBIGCFJXQWPV-GFCCVEGCSA-N 458.569 3.105 0 40 JGAB COc1ccc([C@H](CNCc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)N2CCCCC2)cc1 22921941 ORVZJRGKYUUQQX-URXFXBBRSA-N 460.644 3.185 0 40 JGAB COc1ccc(CCn2nnnc2[C@@H](C(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC 22929970 IZAHOFTZNAVCDI-RUZDIDTESA-N 464.614 3.448 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C 23123073 WNACTVFWWKHIEH-DRQCUQGNSA-N 491.654 3.241 0 40 JGAB CCc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1ccc(OC)nn1 24546352 SCQLWYFCHHKMSL-UHFFFAOYSA-N 460.460 3.215 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3)C2=O)cc1 24973771 IWNLKCDFXWDIMN-UHFFFAOYSA-N 490.447 3.021 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C(=O)c3ccoc3)CC2)c1 25235060 XLRHKOYUMWALOO-UHFFFAOYSA-N 497.573 3.020 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccccc21 30941836 JINSULMMZMRXBU-JOCHJYFZSA-N 471.579 3.259 0 40 JGAB Cn1cc([C@H](C(=O)O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cc(C(=O)O)ccc21 36360078 CFCMTBPIHHXQLU-LJQANCHMSA-N 462.428 3.238 0 40 JGAB COc1cc(NC(=O)CC[C@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)cc(OC)c1 36601626 SYNQYQJYRCPKII-OAQYLSRUSA-N 450.495 3.271 0 40 JGAB biogenic COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccccc1 40391268 JSTANLAZGMPGGD-UHFFFAOYSA-N 460.881 3.290 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 43710784 YEOGNTRCDZYZBO-SOUVJXGZSA-N 468.941 3.216 0 40 JGAB biogenic CCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1 44837011 SGGKRQNSVQBUQW-UHFFFAOYSA-N 456.428 3.256 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc(OC)c1 57490115 XWBXLCYMMXLICW-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)CC1)N1CCCC1 95956276 KXPQSHHMMJFFMA-HSZRJFAPSA-N 464.635 3.107 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H]3SCC(=O)Nc4c3c(O)nn4C3CCSCC3)cc2c1 96118211 IPKHHNLTAHLGTK-SFHVURJKSA-N 458.565 3.282 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@H]2CC[C@H]1C2 104749526 GVAYUJORXKZPMY-DWKCODDLSA-N 495.601 3.414 0 40 JGAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 108857854 ZZVBLPZRUFNJPW-LVCYWYKZSA-N 450.601 3.349 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222426787 RIDFKRLFRBMKCL-HSZRJFAPSA-N 473.639 3.401 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223105089 BQRSJQKRLHGORK-IAGOWNOFSA-N 481.565 3.063 0 40 JGAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476101 FEUYIYLBJDRVPN-VWLOTQADSA-N 498.601 3.213 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224664430 YLHWUYDTVAWLIQ-YHYVQYDKSA-N 486.012 3.457 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224679537 GFVIZEPSDFSPEU-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB CCOc1ccc(CNC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1OCC 225241740 ZNSBKIBZQJXTDA-UHFFFAOYSA-N 464.584 3.355 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408668815 VPPKXWNJFCEHOB-BSWISCRUSA-N 460.486 3.220 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409116965 MVCLLWGZLWLQLO-UHFFFAOYSA-N 467.547 3.184 0 40 JGAB COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@](O)(COc2cccc(F)c2F)C1 585285960 FSEVPOGMADTMHP-MPCDZSKCSA-N 468.585 3.470 0 40 JGAB CC(C)Cc1cc(C(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)n(C)n1 643567088 RSXGZOJEXWQRJA-UHFFFAOYSA-N 477.565 3.413 0 40 JGAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317740 JGWUOGRHJXDMAE-DQEYMECFSA-N 496.696 3.160 0 40 JGAB Cn1c(=O)c2cc3c(nc2n(C)c1=O)C[C@@H]1CC[C@H]2[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]2[C@@]1(C)C3 1547138627 OJSUJFUQDHKNJP-RGTALYBZSA-N 451.611 3.341 0 40 JGAB CC(C)(C)N1C[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3C2=O)CC1=O 1616044608 HZWBFXUSOQFXID-CTNGQTDRSA-N 453.970 3.423 0 40 JGAB O=S(=O)(c1cnc[nH]1)N1CCO[C@H](c2cccc(Nc3ncc(Cc4ccccc4)s3)n2)C1 2037835899 GMTMBRWNHPTZCG-IBGZPJMESA-N 482.591 3.358 0 40 JGAB CCc1ccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cn1 2055793384 VWUXONBSERZAJX-SHQCIBLASA-N 456.546 3.076 0 40 JGAB Cn1c(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)cc2ccccc21 2055793430 CTSPMBHBKFVSFA-SANMLTNESA-N 460.582 3.311 0 40 JGAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1 927688 FFVXXSYLNCUTMQ-UHFFFAOYSA-N 462.554 3.489 0 40 JGAB O=C(c1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4c(F)cccc4Cl)c3[nH]2)CC1 1355398 JHAROWMEZQDEAP-UHFFFAOYSA-N 466.904 3.375 0 40 JGAB COC(=O)CCc1c(C)c(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccn12 3305876 UMBFCUXAYOOEGQ-UHFFFAOYSA-N 454.548 3.369 0 40 JGAB Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)c(=O)n(-c2ccccc2)n1C 3359910 XSERRWMANPHCFX-AWEZNQCLSA-N 479.518 3.382 0 40 JGAB CC(C)CCNC(=O)[C@@H](C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1 6134062 XXJGWUCUXYTFCQ-MRXNPFEDSA-N 456.497 3.202 0 40 JGAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 8582525 VMOHYTAQHJCGDB-IBGZPJMESA-N 484.574 3.286 0 40 JGAB COC[C@H](C)n1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc2c1=O 8768734 ZGJIBIGKEPWRCN-UWJYYQICSA-N 453.564 3.296 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccccc1OC 8779066 HGQIRLMBKUNZRD-VOMPUTFMSA-N 454.573 3.177 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3OC)c(=O)n2[C@@H]1c1cccs1 9030331 KZHMFVKTWBNURE-PHPLGMLHSA-N 452.557 3.143 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c1)CC2 9048557 JVRVMCVIEQGMJJ-GOSISDBHSA-N 494.997 3.013 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)/C(=C/c2ccccc2)n2nnnc2C)c1C 9125460 OAMJRTCQNUZBBB-HRXKUDGMSA-N 474.565 3.243 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1 9223221 OMKPQSDCCMGATE-UHFFFAOYSA-N 457.596 3.308 0 40 JGAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1nccs1 9263451 IFODSTDQVHGAQH-NSHDSACASA-N 450.977 3.457 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9389368 VWDSJYFBZSUDMQ-AKJBCIBTSA-N 456.502 3.371 0 40 JGAB CNC(=O)NC(=O)[C@@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 9647579 YEIYNPBLIVKVKJ-IGVGMEOHSA-N 499.589 3.005 0 40 JGAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9750070 GNTDHABDEBTEHY-HXUWFJFHSA-N 475.586 3.439 0 40 JGAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 9959954 ROKNGBFIOOKSHK-UHFFFAOYSA-N 476.942 3.040 0 40 JGAB Cc1cc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccc1Br 11067868 PFPSLSLJBPQDNR-HNNXBMFYSA-N 473.371 3.392 0 40 JGAB O=C(c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1)N1CCN(c2cccc(Cl)c2)CC1 11859370 UECOYGZOZNPRFI-UHFFFAOYSA-N 468.362 3.022 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NCCCc4ccccc4)CC3)CC2=O)cc1 12408223 KTACAICVQCNPLW-QFIPXVFZSA-N 463.578 3.036 0 40 JGAB COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)c1 12477138 KAMQGMMTAPUGQF-HXUWFJFHSA-N 495.605 3.444 0 40 JGAB CNC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)c2ccccc2O1 12506830 MOTCHGPOKNPVDY-RBZOQEBVSA-N 468.513 3.467 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1 12547832 YEYIDPLZWBBQEJ-KRWDZBQOSA-N 466.563 3.467 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Nc1ccc(N2CCCC2)cc1 12555079 JOHMBNABDPXEBH-UHFFFAOYSA-N 480.993 3.024 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 12691110 ZEXJRRIVRWJJBV-FQEVSTJZSA-N 478.665 3.005 0 40 JGAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 12761248 YNEJYMCNIXCLKF-HNNXBMFYSA-N 457.558 3.332 0 40 JGAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(CCc5c[nH]c6ccccc56)C(=O)[C@H]24)O3)cc(OC)c1 12891512 WJOFYOQQSVMKRK-CHQSNSNVSA-N 473.529 3.148 0 40 JGAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12915777 PZGAXJOQONQEQJ-ZDUSSCGKSA-N 467.378 3.297 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1F 12989082 NBWVZIDPNLAAOR-INIZCTEOSA-N 492.569 3.274 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500549 CQPHIZHDHUOYIM-DEOSSOPVSA-N 460.582 3.453 0 40 JGAB Cc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCc1ccco1)C(C)C 13502792 ZHMYVDXRHKGPBF-XMMPIXPASA-N 483.590 3.241 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCN3CCC(C)CC3)Oc3ccccc32)cc1 13675598 QEFNCUFMQXMRRI-XMMPIXPASA-N 471.623 3.190 0 40 JGAB COCCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1C 13748656 IFHYPFSDNAXDTQ-CJLVFECKSA-N 482.606 3.136 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1 14085129 AMUQUXRJKZLFSQ-UHFFFAOYSA-N 491.614 3.060 0 40 JGAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14931895 FTIVCSBRTRUYCE-ZDUSSCGKSA-N 477.455 3.317 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc1OC 15783976 PNLDKKMVCWMBNW-UHFFFAOYSA-N 462.528 3.135 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1 16320901 OXNYAYQXIDBYJZ-UHFFFAOYSA-N 451.371 3.409 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)NC[C@H]1CN(CC(C)C)CCO1)CC2 16379901 PYTBFXXOYKYIEB-FIPFOOKPSA-N 481.637 3.124 0 40 JGAB COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 16958166 YDNCGIHJMIZJEE-NSHDSACASA-N 481.814 3.135 0 40 JGAB Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)co2)c(C)c1 19079976 YRYFMGWHPNHIAS-UHFFFAOYSA-N 469.592 3.470 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1 20018695 FIBOFUKWLMXOBX-OAHLLOKOSA-N 450.532 3.121 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(F)c2)cc1 20097806 CVXPIMGYKKHPIK-UMSFTDKQSA-N 487.597 3.303 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C 20105247 GCNNXDJHHCKGFX-HXUWFJFHSA-N 458.580 3.395 0 40 JGAB C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 21278821 HQENTQMEMBJGNK-LBPRGKRZSA-N 461.594 3.314 0 40 JGAB COc1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 22715676 TVWJXDPWGOYOPD-UHFFFAOYSA-N 465.472 3.228 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1C 22919563 HDLVLUOHAOODNC-LJAQVGFWSA-N 499.615 3.437 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc3c(Cl)cc(C(F)(F)F)cn13)C2=O 23873091 HFPUNDJAZFBZOO-UHFFFAOYSA-N 490.895 3.026 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 24748877 VJONKBVSZQUBQG-QFIPXVFZSA-N 492.041 3.326 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\C4=Cc5ccccc5O[C@H]4C)sc3nc2=O)cc1 26896316 CJBSMBDDDYDOKY-PFRBSUFTSA-N 473.554 3.255 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1)[C@@H]1COc2ccccc2O1 28285593 PSKLOHSVBVBPEG-ZCWWJEROSA-N 460.486 3.423 0 40 JGAB Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 29975038 LLXMMLDXANCMSL-QHCPKHFHSA-N 490.585 3.055 0 40 JGAB Cc1nonc1CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 32106460 PQMUZDJVZJQCDN-DEOSSOPVSA-N 461.522 3.382 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ncc(I)cc2C)c1 32125217 ZCURREYYBQQZSH-UHFFFAOYSA-N 457.293 3.139 0 40 JGAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)CC1 32493160 KBVYQPLOTNKENH-UHFFFAOYSA-N 455.502 3.213 0 40 JGAB COC(=O)c1cn(-c2ccc(NCC(=O)Nc3ccccc3C(=O)Nc3ccccc3)cc2)nn1 32815198 WSWZMFMWTUBJDC-UHFFFAOYSA-N 470.489 3.357 0 40 JGAB CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O 32957496 GBMNGSACSMATKN-QHCPKHFHSA-N 466.929 3.497 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)cc1 33170204 POKGJKOVKIVKPJ-UHFFFAOYSA-N 493.589 3.329 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21 36366421 UWPZMKLTDJYSKZ-OAQYLSRUSA-N 476.455 3.478 0 40 JGAB Cc1nc(-c2ncccn2)sc1C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 40146567 SSWGCXHOIRVXGQ-UHFFFAOYSA-N 498.417 3.362 0 40 JGAB COc1ccc(-c2cc(NC(=O)COc3ccccc3C)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41024695 MESXQHNSQARUQD-SFHVURJKSA-N 455.536 3.244 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)n2)cc1 41252746 PAJBVGXDKCYEGN-UHFFFAOYSA-N 462.550 3.057 0 40 JGAB COc1ccc(NC(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)cc1Cl 46005185 LRGBSFKDBLJULU-UHFFFAOYSA-N 452.854 3.192 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc1 57490644 TXWAMLRMMMFPNQ-UHFFFAOYSA-N 451.504 3.260 0 40 JGAB CCC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)C1 58266231 AFITXZBDFHPHCZ-VPWCAYSUSA-N 462.635 3.057 0 40 JGAB COc1cccc(CNC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)c1 67226480 OWXSLELMNYMSER-UHFFFAOYSA-N 471.439 3.210 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1 67292036 QYTSQYWTHDHNHA-UHFFFAOYSA-N 483.524 3.477 0 40 JGAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2cc(C)on2)cc(OC)c1O 96115883 XJXJORCCHALKLT-GCJKJVERSA-N 464.430 3.344 0 40 JGAB biogenic CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@@H]3C2=O)cc1 97931217 LIBGFZILODBWJA-ROUUACIJSA-N 497.309 3.391 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100772139 UJDWMJUPHRWHSD-OYSTVDSJSA-N 469.623 3.074 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223740525 JPYMJMHWFXCBJE-GOSISDBHSA-N 480.030 3.276 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc32)s1)c1ccc(Cl)cc1 224323936 JVCBALQCOXNQSJ-UHFFFAOYSA-N 477.999 3.175 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2Cl)CC1 224685813 GQMWCMPXWJPYRU-UHFFFAOYSA-N 475.920 3.225 0 40 JGAB Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1S(=O)(=O)N1CCCCCC1 224725370 QFOSFQXRAWHALS-UHFFFAOYSA-N 485.650 3.322 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCOCC1 224797998 BGCXKEZJCJUTBN-UHFFFAOYSA-N 488.682 3.281 0 40 JGAB COc1ccccc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccccc1 225838352 DFXJFPCPKSMTNB-UHFFFAOYSA-N 450.567 3.103 0 40 JGAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225842130 FUDBGHLTVZNYSW-INIZCTEOSA-N 451.618 3.032 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 226077838 AKNOOCLFBNQFRZ-KRWDZBQOSA-N 464.971 3.485 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 245230430 RKIHMNPLLJXBCB-WRJGPDOXSA-N 457.546 3.018 0 40 JGAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ccc(OCc2ccccc2)cc1 257286824 PNFCFMMRQCWKSU-DNQXCXABSA-N 462.502 3.026 0 40 JGAB Cc1ccc(C)c(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 408594029 DKORHLCXGZAKFB-UHFFFAOYSA-N 451.596 3.452 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1C 408597721 XMQCRDOTOHHJPQ-JHEAYKPVSA-N 497.661 3.262 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)sc2c1CCC2 408610396 QNEILGZOXXIRGW-UHFFFAOYSA-N 466.581 3.217 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408664834 PMAJNFPNPAUOOS-MIXHGWOXSA-N 472.541 3.149 0 40 JGAB COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 409102357 YYESHHHTOQLKOC-LZYBPNLTSA-N 474.311 3.306 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409122239 ZITIUXOMGPJXQX-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O 409202629 SGWGSAYOKIZYOQ-OXFWXOROSA-N 486.340 3.379 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC(C)=O 409360237 ZHRBMQNPZQAUBP-MTJSOVHGSA-N 466.515 3.242 0 40 JGAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)N2CCCC2)c(OC)c1 409379497 YIERIUSKVKQZGA-OAQYLSRUSA-N 457.552 3.464 0 40 JGAB O=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 523300404 OOOVEXSKJPNHLI-SFHVURJKSA-N 492.971 3.450 0 40 JGAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1nc2ccccc2[nH]1 524734861 RQVMOHWUEPKLPD-DEOSSOPVSA-N 451.486 3.037 0 40 JGAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCN3CCCC3)c2)C1 585280562 POTAOVSASMVNGJ-RUZDIDTESA-N 461.002 3.457 0 40 JGAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCCC4)cc3)CC[C@@H]2O)c1 585287215 LAODZTDVWNCFQY-NSOVKSMOSA-N 468.638 3.463 0 40 JGAB C[C@@]1(c2cccc(NC(=O)C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c2)NC(=O)NC1=O 613857308 CGRWCCCFUZVVMC-QHCPKHFHSA-N 488.466 3.251 0 40 JGAB CCn1cc(CCC(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)c2ccccc21 643564141 OAEMFVQNYCRLMN-NRFANRHFSA-N 496.652 3.024 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1-c1ccc(F)cc1 2724068 OXGQELBRKOPASU-UHFFFAOYSA-N 474.514 3.009 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1 3398404 KIXTYJSTDYZYQP-UHFFFAOYSA-N 489.623 3.061 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 3429364 BHQPYEFUOVCGIP-INIZCTEOSA-N 478.574 3.432 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134496 DCIFJLXHDOYTGQ-FQEVSTJZSA-N 499.568 3.219 0 40 JGAB O=S(=O)(NCc1ccncc1)c1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1 6445028 HLYCMHWTFHNFPJ-UHFFFAOYSA-N 494.598 3.101 0 40 JGAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c(C)c(C)sc2n1 8861073 YCOBORGMGYYFBC-UHFFFAOYSA-N 492.648 3.368 0 40 JGAB O=C(COc1cccc(Br)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 8861985 JRQNUKYKBYQEBJ-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 9234735 PTMONNWWQSBUEP-GOSISDBHSA-N 487.512 3.346 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9338386 DZOYAJKDWCGSOO-IBGZPJMESA-N 496.541 3.171 0 40 JGAB COc1ccc(-c2cc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)ccc2OC)cc1 9338874 UWMFFNWKGYUQOF-UHFFFAOYSA-N 497.573 3.107 0 40 JGAB O=C(c1ccc2ncsc2c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9478089 OBQGQNFZIZVKBZ-UHFFFAOYSA-N 451.939 3.458 0 40 JGAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 9579809 XEQOUEPWKGJJME-SFHVURJKSA-N 458.580 3.169 0 40 JGAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCCCC(=O)c1ccc(Br)cc1 9633212 NNZXGJGNESSSPK-UHFFFAOYSA-N 493.379 3.474 0 40 JGAB CCN(C(=O)CSc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@H]1CCS(=O)(=O)C1 9731600 GESCZKIYBMJJIG-SFHVURJKSA-N 458.609 3.141 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C(=O)c2ccc(Br)cc2)n2ccccc2=O)cc1OC 9763239 BIVVBEQLYIARQP-JOCHJYFZSA-N 499.361 3.411 0 40 JGAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 9912151 OCYWWFNAFCSPML-UHFFFAOYSA-N 485.587 3.240 0 40 JGAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C1 9969560 HXDSZICLZKNPEO-GJZGRUSLSA-N 468.583 3.229 0 40 JGAB O=C1NCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153148 GCBXPYRYTLKCEC-FQEVSTJZSA-N 490.391 3.065 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(N2CCCC2=O)cc1 11617710 NIKDPXOPTYDMEB-UHFFFAOYSA-N 470.595 3.429 0 40 JGAB O=C(CCCCC(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 12625387 RYAVFLWQMNEERX-UHFFFAOYSA-N 462.638 3.236 0 40 JGAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccco1 12705558 AJIYPQQWLOFUGX-FQEVSTJZSA-N 497.577 3.263 0 40 JGAB C[C@H]1CN(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C[C@H](C)O1 12891014 SVEHJIGYNRTYQQ-ROUUACIJSA-N 465.566 3.026 0 40 JGAB COCCn1c(SCC(=O)NC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 12930541 ZUBRZEJHPKNUGB-UHFFFAOYSA-N 457.577 3.032 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13006291 QWAWSAXKHJCGCN-UHFFFAOYSA-N 489.981 3.190 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CC3)ccc2Cl)C[C@@H](C)O1 13098735 GGOZAUAGKORQSH-GASCZTMLSA-N 491.997 3.282 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13127999 NYEUHLBUKVAGNK-GOSISDBHSA-N 473.533 3.434 0 40 JGAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)c1 13506949 TXQTZORTZZVWTI-XMMPIXPASA-N 479.533 3.440 0 40 JGAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCCO3)n1 13509557 OXJDMUQNPOYNEP-UHFFFAOYSA-N 486.594 3.424 0 40 JGAB COc1ccc(Cc2nn3c(=S)n(CC(=O)Nc4cc(Cl)ccc4C)nc3[nH]c2=O)cc1 16778149 UDNUXLJULIFVBF-UHFFFAOYSA-N 470.942 3.149 0 40 JGAB Cc1ccc(-c2cc(C(=O)NCc3cccnc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051403 OSBXIEYUJULFHL-HXUWFJFHSA-N 475.574 3.400 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1Br 20018655 JHJFGPPTPYQSBP-JXMROGBWSA-N 492.439 3.073 0 40 JGAB CC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20139360 OMXXBCWVGRQLDT-JOCHJYFZSA-N 452.534 3.203 0 40 JGAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCN(C(=O)C(C)C)CC2)n3C)cc1 20623824 LTMCNXVLKBGDEO-UHFFFAOYSA-N 463.582 3.199 0 40 JGAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 21011195 BRPKQYSNVPEEBL-UHFFFAOYSA-N 472.474 3.282 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2occc2CS(=O)(=O)c2ccccc2)s1 22282949 NFLSFNACPZRTIU-UHFFFAOYSA-N 496.632 3.276 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(CCc3ccccc3)CC2)cc1I 22912116 GZLMJAHFOMKTFO-UHFFFAOYSA-N 463.363 3.398 0 40 JGAB CCn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23957297 SPGCHXJSWFXJQC-UHFFFAOYSA-N 495.649 3.189 0 40 JGAB CCOC(=O)[C@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)C1 25480448 RYOPBWAMGGOMCM-IRXDYDNUSA-N 458.628 3.428 0 40 JGAB CC(C)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccccc1 25820792 OHVLSQKXDNXNMI-UHFFFAOYSA-N 450.004 3.084 0 40 JGAB CCn1c(SCC(=O)NCCN2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccccc1C 27611368 QIMQLKPKFZDLCM-UHFFFAOYSA-N 482.629 3.443 0 40 JGAB COc1ccc([C@@H](NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c2nccn2C)cc1 29133694 HVZLMCBOWWVZNO-HXUWFJFHSA-N 451.552 3.113 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 31066023 RYJCDCSPHWIFPZ-GOSISDBHSA-N 454.523 3.363 0 40 JGAB Cc1noc(C)c1COC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 32741714 BABWBHBXDQDPNO-LJQANCHMSA-N 470.551 3.461 0 40 JGAB Cc1nc2sc(C(=O)OCC(=O)Nc3ccnn3Cc3ccccc3Cl)c(C)c2c(=O)[nH]1 32858156 FXXXQPYOCBBPNB-UHFFFAOYSA-N 471.926 3.295 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)Nc2ccccc2)CC1 33310014 RXOXFIYQLHKZRX-UHFFFAOYSA-N 473.986 3.145 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1 33415030 HDUAUGUAJCBRKQ-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc4cc(Cl)ccc4n3C)c2)C[C@H](C)O1 36394011 CVUKWVDOUZOXQS-GJZGRUSLSA-N 477.970 3.382 0 40 JGAB COC(=O)c1c(NC(=O)C(=O)NC[C@H](C)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C 36612464 XKMGOQMMDUPVGK-VIFPVBQESA-N 460.478 3.066 0 40 JGAB COc1ccccc1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 49008864 CQRKIQPGDPSUSV-UHFFFAOYSA-N 455.927 3.484 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57594929 DKAOWECQQVRSSY-JOCHJYFZSA-N 496.612 3.423 0 40 JGAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H]1CCCN(Cc2ccccc2)C1 72274775 XVRWNAKRITXEIE-JTHBVZDNSA-N 482.650 3.312 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1 100399179 PLMWNQYWZSDOMT-NRYBCHEISA-N 486.524 3.355 0 40 JGAB CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@H]1CCN([C@H](C)c2ccccc2)C1 106132160 FNAKJDLXBACTLA-SWGGMNADSA-N 460.578 3.064 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(NC(C)=O)cc1 222747163 WZIKTPKLTFDTPQ-UHFFFAOYSA-N 459.568 3.400 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 223106122 AHTUSNKBXSMMSZ-FQEVSTJZSA-N 473.639 3.136 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)O)c1 223664566 QGHBJVRGOXTFRH-NHCUHLMSSA-N 450.520 3.106 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223740943 ZMUIYTSSCGOZCC-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1C 223771977 MIEWPUDYGJPRLA-MRXNPFEDSA-N 460.581 3.461 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224290584 YMNULKZSDMCADI-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225146586 GBAXXMOBLUEUSQ-GOSISDBHSA-N 480.030 3.440 0 40 JGAB CCOc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225159461 PCHXCBCUJFARBO-UHFFFAOYSA-N 463.581 3.447 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 225468104 HXPXJSWYFGAXEK-HNNXBMFYSA-N 461.356 3.316 0 40 JGAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc21 225687435 FWFQMGMLZUEPEG-UHFFFAOYSA-N 460.318 3.488 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3cccs3)no2)cc1OC 225819447 XTPOJKOARZIXDU-VBKFSLOCSA-N 480.502 3.496 0 40 JGAB CN(c1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1)S(C)(=O)=O 225825744 GMAIPTDFNFCGSV-UHFFFAOYSA-N 496.412 3.382 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1 226035100 NWUSPYRUISLJDH-UHFFFAOYSA-N 460.987 3.268 0 40 JGAB Cc1ccccc1S(=O)(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1 257224301 FBFFGQUYYCXLOV-AREMUKBSSA-N 485.650 3.009 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCCN2C(=O)CCC2=O)n1 257322081 WENCLNYSTNYNNC-HXUWFJFHSA-N 467.545 3.332 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260877947 HMLDQPGGAHBXPG-UXHICEINSA-N 489.638 3.183 0 40 JGAB Cc1cc(C)cc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 260910213 XIDFMVOXTDVAPV-NRFANRHFSA-N 466.559 3.455 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 299817566 IXVMHGVQKLDRKH-VXYAPNPRSA-N 480.686 3.390 0 40 JGAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 408542812 ASELASFOBHCLQO-UHFFFAOYSA-N 497.592 3.374 0 40 JGAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 408568527 UWGPVPIUKLKZHJ-UHFFFAOYSA-N 470.323 3.084 0 40 JGAB CC(C)c1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 408617376 GIIGTNUWCLCTBZ-JXMROGBWSA-N 455.624 3.434 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@@H]2C1 408643722 RJFNXVYNBRGUKS-AJSBUHFISA-N 458.514 3.486 0 40 JGAB CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1 408683592 ILKIHRREIZDHRL-UHFFFAOYSA-N 450.476 3.005 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1cccs1 408764913 ALHCQOPJAXZVEY-LVSKKATPSA-N 454.573 3.259 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2cccc(OC)c2)cc1 409060938 XDXYIWZRNGFUDR-VNGKGULCSA-O 464.929 3.373 0 40 JGAB COc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1OC 409202275 QMFRWHFFAGLIMO-OVCLIPMQSA-N 478.274 3.137 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)cc1 409221324 OMZXEDPQMJCNJO-GZTJUZNOSA-N 458.492 3.396 0 40 JGAB CCC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409388729 NMMGFJSSSKTYAJ-MRXNPFEDSA-N 450.557 3.213 0 40 JGAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CCC(=O)O)CCO2 643581501 ILRBHABYKIQNTO-UHFFFAOYSA-N 491.544 3.365 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2ccco2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 927860 XNBOJJHWKYUEJE-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc3ccc(S(=O)(=O)NC(C)(C)C)cc3s2)cc1 1891207 WHPZWTMTCLGTTR-UHFFFAOYSA-N 455.583 3.183 0 40 JGAB CC(C)CN1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(CC(C)C)C4=O)cc2C1=O 2500455 MTPITHFAONKZGM-UHFFFAOYSA-N 468.531 3.023 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 2661051 LFFJPZSHHAYKHV-DEOSSOPVSA-N 495.576 3.417 0 40 JGAB O=C(Nc1ccccc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 3219623 KUMTVCJWYNIMNN-GOSISDBHSA-N 456.524 3.359 0 40 JGAB C[C@@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCOCC1 4236675 NJBYXQCXAWUUBT-RUNZLFIYSA-N 474.598 3.038 0 40 JGAB biogenic,in-vitro Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1C 8582524 MKHZAWHHHXMQQG-HXUWFJFHSA-N 484.574 3.286 0 40 JGAB CS(=O)(=O)c1ccccc1NC(=O)CNc1ccccc1C(=O)NCCc1ccccc1 8721162 ZDAGJKYSWKSINV-UHFFFAOYSA-N 451.548 3.113 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3cn4ccccc4n3)cc2)cc1 8751356 HRSGKZCSFXGDJQ-UHFFFAOYSA-N 464.547 3.163 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c1 8840248 IISPXIDGUKGJTD-UHFFFAOYSA-N 488.587 3.252 0 40 JGAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9297304 FDRBOJHGQVRJNC-UHFFFAOYSA-N 469.904 3.288 0 40 JGAB COc1ccc([C@H]2OCCn3c(-c4ccc(C)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 9348753 KDAMXLLRWCDLPX-XMMPIXPASA-N 461.518 3.151 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)Cc2ccco2)cc1 9413328 OZIXXRSZEBDLLB-UHFFFAOYSA-N 499.589 3.345 0 40 JGAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9466452 HKCCEOBNCYEPQX-UHFFFAOYSA-N 454.552 3.059 0 40 JGAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1 9519872 GRTDSUKVKVWCGE-UHFFFAOYSA-N 483.590 3.321 0 40 JGAB CC(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 9594891 MLAZOHHRZKGVSI-UHFFFAOYSA-N 469.485 3.201 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)CC1 9668957 LEPCNAYEXDLVCW-DEOSSOPVSA-N 479.602 3.350 0 40 JGAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1)C1CC1 9672664 VXGARBAEWLMUDF-AWEZNQCLSA-N 461.613 3.399 0 40 JGAB O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCC2 9703324 DDVCOJLQGZASKO-LJQANCHMSA-N 461.605 3.390 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 9780195 PFELDGXZGVYDRQ-UHFFFAOYSA-N 472.563 3.021 0 40 JGAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 9952877 VFHGVOPSOPTNQU-MGPUTAFESA-N 489.575 3.335 0 40 JGAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2cccc(Cl)c2Cl)CC1 9959942 AASHPTVGGAWQTI-UHFFFAOYSA-N 459.399 3.393 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1 9985554 GWXLOHVXVQOAHM-UHFFFAOYSA-N 456.351 3.132 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)c1cccs1 10680238 MZZSGYOFHXFALW-UHFFFAOYSA-N 499.861 3.296 0 40 JGAB CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)s1 12140658 SBOQRIBJYWFUNH-UHFFFAOYSA-N 461.594 3.034 0 40 JGAB Cc1cc(N2CCN(CC(=O)Nc3ccc(I)cc3)CC2)nc(C(C)C)n1 12761588 IWOUKTGHVLKRMP-UHFFFAOYSA-N 479.366 3.274 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)ccc21 12769586 GBQBFRKOOFYPNP-AREMUKBSSA-N 456.502 3.155 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12916682 VMNYOARDWNHGDC-OAQYLSRUSA-N 480.952 3.018 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)c2)CC1 13118076 BJVCCLSGWHYTKO-SANMLTNESA-N 491.613 3.253 0 40 JGAB COc1cc(Cn2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc(OC)c1OC 13513848 NDICJQPJFJHNSE-MRXNPFEDSA-N 491.548 3.150 0 40 JGAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 13570776 NNIDQVUFYPAEBG-UHFFFAOYSA-N 480.590 3.096 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccc1 13623595 DHQLVJQJRZPBDF-SPEDKVCISA-N 475.586 3.396 0 40 JGAB COc1cc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccccc2Br)cc(OC)c1 14135401 NIIUCDWYHJLAFC-ZDUSSCGKSA-N 450.333 3.364 0 40 JGAB CCCCOC(=O)c1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 15107166 FUNMXEOGPVAYNA-UHFFFAOYSA-N 471.517 3.300 0 40 JGAB Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccc(C)c(C)c3)nc2s1 15771460 OJWQAMMWPADWHG-UHFFFAOYSA-N 478.530 3.451 0 40 JGAB COCCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1 16046194 LRSCSDYBWMLEEA-IBGZPJMESA-N 469.542 3.439 0 40 JGAB Cc1ccccc1OCc1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1-c1ccccc1 16046349 HEOLWQZNSORKSZ-UHFFFAOYSA-N 497.602 3.058 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 16954533 IZXZBGGNZCDAHL-JOCHJYFZSA-N 459.543 3.269 0 40 JGAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 17190390 YIPPODYZAQGBOQ-JOCHJYFZSA-N 473.529 3.437 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)cc1OC 20011240 NYRRHLYPEAUMKE-UHFFFAOYSA-N 472.538 3.350 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20104219 VGHBGCRPZIWUIO-UHFFFAOYSA-N 478.574 3.190 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1 22271246 OXWGYKMRJAODAJ-DEOSSOPVSA-N 468.575 3.300 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)S(C)(=O)=O)cc1 22273779 FBILJNZLTLXANV-UHFFFAOYSA-N 473.576 3.201 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2csc(-c3ccccn3)n2)NC(=O)N[C@H]1c1ccc(C)o1 23014792 VVIQSBJLXLDJJK-FQEVSTJZSA-N 482.518 3.064 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)CC1 23909088 BKXKVBGWZCKDRK-UHFFFAOYSA-N 497.596 3.257 0 40 JGAB O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(F)c2)N1CCCN1CCOCC1 24193216 BGCQJLZDWIJSIW-HXUWFJFHSA-N 494.972 3.328 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(-c3ccnc(C)n3)c2)c1OC 31776581 MYRDMTPCZUUTBQ-BQYQJAHWSA-N 455.492 3.368 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)nn1-c1ccc(Cl)cc1 40146979 YQKMTNKYMPLCQE-INIZCTEOSA-N 451.914 3.080 0 40 JGAB CCN(C(=O)CN(C1CC1)[C@@H](C)c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 40149512 VELYNGNRRNZNEB-KRWDZBQOSA-N 496.011 3.399 0 40 JGAB COc1cc(OC)c2cc(C(=O)N3CCC(CN4C(=O)c5ccccc5C4=O)CC3)[nH]c2c1OC 40150277 PPVVXLPDCUADGK-UHFFFAOYSA-N 477.517 3.342 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3Cl)c2=O)c1 57426807 UCRVGAXVLWZJRO-UHFFFAOYSA-N 469.950 3.251 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccccc1Cl 67197345 IIFZAOLQLYPYDW-UHFFFAOYSA-N 472.730 3.290 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204914 KFUOLRPIQPGAJP-JOCHJYFZSA-N 472.948 3.391 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3CCCCCC3)CC2)c(Br)c1 95401231 UVJPGFBRIZCRJQ-SFHVURJKSA-N 465.436 3.105 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 96901546 YFVDJUAQNFUABI-HSZRJFAPSA-N 474.565 3.213 0 40 JGAB CCCCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 101113577 VQEGCZZYYIYHHV-XSLAGTTESA-N 468.381 3.039 0 40 JGAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 103684783 ZZGFPBLZZWMEIN-CMKMFDCUSA-N 465.160 3.491 0 40 JGAB CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](N)C1CCCCC1)C(C)(C)C 118652163 LLEPKFITUHEOIF-JRSUCEMESA-N 463.663 3.394 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223014119 LFPBKCDWXFBTKM-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224066188 QEUSSUFCBIHEIG-KRWDZBQOSA-N 499.555 3.067 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccccc1F 224151118 WJHNSCFCBDFCCJ-UHFFFAOYSA-N 452.558 3.374 0 40 JGAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224312179 LHZHRHLOEFCZDR-UHFFFAOYSA-N 493.434 3.276 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224875191 WUGQXHUAEQVDQD-LJQANCHMSA-N 477.602 3.170 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)s1 225047118 OOSHMNVYMBYDFU-UHFFFAOYSA-N 478.577 3.165 0 40 JGAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225275871 NDAPIMNFFYUCAE-SJLPKXTDSA-N 452.960 3.149 0 40 JGAB CC(=O)N1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 257216499 CUTFZEXLUQMBSD-FQEVSTJZSA-N 469.549 3.260 0 40 JGAB Cc1nc(C)c(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)s1 257306796 SVYICAQZRMWTCD-DEOSSOPVSA-N 475.586 3.449 0 40 JGAB CCCc1nc2ccccc2n1CC(=O)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257339607 ZCLFPGWOKXRZDC-VWLOTQADSA-N 466.513 3.382 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1ccnc1 257341663 ZLIJJLHIAYTQGW-AREMUKBSSA-N 485.556 3.142 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260882015 CDDQVSMTEHYIDY-RTBURBONSA-N 491.629 3.486 0 40 JGAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 408535187 VENMAOCZCVXJGY-UHFFFAOYSA-N 466.003 3.063 0 40 JGAB Cc1cc(C(F)F)n2nc(C(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)nc2n1 643557739 VPYPXYUBFNLEDF-UHFFFAOYSA-N 499.566 3.385 0 40 JGAB CCN(CC)CC(=O)N1CCN(C(C)C)CCCN(C(=O)COC)c2cc(Cl)ccc2C1 643566145 QMWYMYMXUXXKMX-UHFFFAOYSA-N 467.054 3.104 0 40 JGAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)Cn3ccnc3)Cc3ccccc31)N2Cc1ccccn1 643567510 IYGZHOWYWSKLLF-LOSJGSFVSA-N 472.593 3.097 0 40 JGAB COc1ccc(CCN(Cc2ccccc2)C(=O)N[C@H]2CCC[C@H]2CNS(C)(=O)=O)cc1 1681716043 QMMGZMOFVJOBKS-GMAHTHKFSA-N 459.612 3.167 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)cc12 878549 IUFDHKUWVFIIOU-UHFFFAOYSA-N 468.623 3.337 0 40 JGAB CSCC[C@@H](NC(=O)COc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1)C(=O)O 1891752 IUPWAAFMAQYKEW-OAHLLOKOSA-N 462.549 3.235 0 40 JGAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc2c(c1)OCCO2 2688311 VWOMLNONJUFGQD-UHFFFAOYSA-N 498.491 3.414 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3Cl)CC2)cc1 3408028 RPJULLAYSPMLHE-UHFFFAOYSA-N 473.776 3.258 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 8709552 NJFYGKWHTDJXND-HFZDXXHNSA-N 465.550 3.311 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 8723994 CDKWGOAVMYCBQB-UHFFFAOYSA-N 462.623 3.304 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 8862348 MRAILTBBXRBGIO-GYCJOSAFSA-N 450.543 3.111 0 40 JGAB COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 8966126 XTFPKFNBRVOKIA-UHFFFAOYSA-N 457.596 3.400 0 40 JGAB COc1ccc(OC)c(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)c1 9191046 DWGIIHSYYFFZIT-LJQANCHMSA-N 465.550 3.242 0 40 JGAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C(=O)NC(N)=O)C(C)C 9350557 PKWBZBXKVNDBJJ-OAQYLSRUSA-N 483.594 3.482 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCC3)ccc1Br)OCO2 9590683 BFCRAHALVLHBIM-UHFFFAOYSA-N 495.351 3.417 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9595222 GYLMKBGVNPIZKA-FQEVSTJZSA-N 470.522 3.103 0 40 JGAB COc1ccc(CNc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1 9789153 TVSIYFNQPYNPDK-UHFFFAOYSA-N 492.648 3.472 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@H](c2c(F)cccc2F)NC(=S)N1c1ccc2c(c1)OCCO2 9793585 XQCIXXAWZKYJJE-JOCHJYFZSA-N 487.528 3.305 0 40 JGAB COc1ccc(OCCCSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9851719 KZCOLMSEPVNIMD-UHFFFAOYSA-N 478.636 3.039 0 40 JGAB CCCN(CCC)C(=O)CSC(Nc1ccc(CC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973949 BBUBTIIZXDQFEA-UHFFFAOYSA-N 460.600 3.305 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)CC1 10119437 KSOSUTKNGABZLH-UHFFFAOYSA-N 477.970 3.006 0 40 JGAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10186991 VWSRRVLGAAOGEF-HNNXBMFYSA-N 477.589 3.435 0 40 JGAB Cc1cccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)c1C 10211539 APEYWXPYKSRMIW-UHFFFAOYSA-N 494.598 3.381 0 40 JGAB CCn1c(SCC(=O)N2CCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 11021628 AIAOVKICWSBIHB-UHFFFAOYSA-N 450.630 3.335 0 40 JGAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 12562864 VJADHDVFOQNLOT-UHFFFAOYSA-N 483.428 3.169 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(F)cc1 12578046 RSNIEKFBIDLFNO-UHFFFAOYSA-N 497.592 3.374 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(SC(F)(F)F)cc1 12772437 CVZLSEAKIAXPEF-UHFFFAOYSA-N 460.499 3.249 0 40 JGAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12786389 MTQXHWBQGTWYMA-UHFFFAOYSA-N 469.494 3.381 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)[C@]34CCC(=O)N3c3ccccc3S4)ccc21 12791513 LVKOPWGAQWSONK-JBEBIEQOSA-N 450.516 3.339 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cc4c(cc3Cl)OCO4)CC2=O)cc1 12805041 RKPQBNDDPHUXSM-CQSZACIVSA-N 493.969 3.091 0 40 JGAB O=C(NCc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12946035 NWFZJOUSADNZDG-UHFFFAOYSA-N 494.404 3.395 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1 13011726 KKEYIHZFJLGBSN-UHFFFAOYSA-N 450.560 3.433 0 40 JGAB Cc1ccc(N2C(=O)N(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)C(=O)[C@H]2C)cc1 13097719 PZEPODDKEABORO-HXUWFJFHSA-N 484.622 3.240 0 40 JGAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)N1C[C@@H](C)O[C@H](C)C1 13134516 PABRLYJQSJODIA-MCIONIFRSA-N 486.999 3.383 0 40 JGAB Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2n1 13135769 RFJVQBHDEWRYHE-UHFFFAOYSA-N 461.927 3.242 0 40 JGAB Cc1c(NC(=O)CSCC(=O)NCc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 14234738 PTZCBNNAGOUKLR-UHFFFAOYSA-N 458.971 3.126 0 40 JGAB COc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 14245229 ZZQSPEWFLMKJTR-JOCHJYFZSA-N 499.545 3.313 0 40 JGAB COc1ccc(/C=C(\NC(=O)c2ccccc2OC)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 15944890 VAFCHONMTUSNMX-JCMHNJIXSA-N 486.480 3.272 0 40 JGAB Cc1cc(C)cc(OCCN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 16175366 VGYPHIYWXADPHA-UHFFFAOYSA-N 488.606 3.013 0 40 JGAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCNCC3)cc12 19909192 WWZLTRCSGZWNQP-NRFANRHFSA-N 451.567 3.069 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1OC 20005106 ZMTUFRFINVZEMS-NRFANRHFSA-N 460.596 3.432 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(Cl)cc1 20637182 GAYMZQKKPQWAQW-PMACEKPBSA-N 458.921 3.008 0 40 JGAB COc1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@@H]2CCS(=O)(=O)C2)cc1 20728446 PNSUKSMFOHIJMQ-LJQANCHMSA-N 459.589 3.343 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1OC 22539800 PMZRKNRIFISUBS-OAHLLOKOSA-N 450.532 3.121 0 40 JGAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCSCc1ccsc1 22696827 KOGHJXJCDGCCOQ-KRWDZBQOSA-N 451.639 3.395 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698150 YZSGFTPKWFALEO-DEOSSOPVSA-N 481.549 3.376 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3C(N)=O)c12 23128242 MYHFDFWMILZQJB-KRWDZBQOSA-N 489.557 3.118 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 24661835 ZDMZVPMTOKJFEP-KRWDZBQOSA-N 458.561 3.139 0 40 JGAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 25813529 QIUVLEYUXLFWJX-UHFFFAOYSA-N 488.487 3.482 0 40 JGAB Cc1cc(C)cc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c1 32996190 BCCYXZWPDCEVNE-UHFFFAOYSA-N 450.524 3.382 0 40 JGAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)NCc2ccc(F)cc2)CC1 33170225 SERZJRYOXMARGQ-UHFFFAOYSA-N 467.570 3.359 0 40 JGAB CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc(OC)ccc2[nH]c1=O 35313564 ZJBFGRIYEZQVKE-JOCHJYFZSA-N 453.564 3.396 0 40 JGAB CCN(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccc(Br)cc1 39985345 DMSFEJIWJQCJQD-UHFFFAOYSA-N 457.346 3.116 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ncc(-c4ccc(F)cc4)o3)cc2)CC1 40033805 FPPQJFQBHLUAJZ-UHFFFAOYSA-N 486.569 3.378 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1 56952802 GFXMOEHTSQCRHY-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 59398512 XQOFJQSQYQAECN-AFHVAHMMSA-N 480.542 3.209 0 40 JGAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(C(N)=O)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 96793140 GWQUOVSOHSQISO-HKBOAZHASA-N 453.495 3.189 0 40 JGAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100750164 OZGUJRHWDLEGFS-OALUTQOASA-N 463.559 3.217 0 40 JGAB biogenic CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(CN2C[C@H](C)O[C@H](C)C2)CC1 106185945 BDSGMXLTBQKKPZ-SVMVAKDDSA-N 450.023 3.442 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 222640331 BGYNSEJXDJKIHX-UHFFFAOYSA-N 472.563 3.083 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCOc2ccccc21 222719264 KEGRPGOKHGWQES-UHFFFAOYSA-N 450.516 3.242 0 40 JGAB COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1 222865478 TVIZJVMMKHRUOB-XMMPIXPASA-N 494.569 3.065 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222985663 ZQUSJVCJAHKONW-QHCPKHFHSA-N 481.618 3.468 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223121869 QNXKRUTYZSRQQA-LJQANCHMSA-N 486.421 3.313 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC 223204586 SXRUHLPTZFLUJL-UHFFFAOYSA-N 476.580 3.027 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225590494 PCUBWMJQJGYNRX-DSNGMDLFSA-N 487.600 3.022 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 408588517 GMJRQACDLCTVRB-UHFFFAOYSA-N 475.586 3.036 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(F)cc2)cc1 408625362 SGLZURLXVKEUNM-UHFFFAOYSA-N 482.537 3.159 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408704679 RHKOVCHLAZBZDM-UHFFFAOYSA-N 475.567 3.082 0 40 JGAB CCCN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409221236 NCVJKJGSHWHNGE-UXBLZVDNSA-N 451.058 3.062 0 40 JGAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)c(C)c1 409374650 VTNDORHFJTWYNG-VCHYOVAHSA-N 453.520 3.151 0 40 JGAB COc1cc([C@H](CC(=O)NCCCc2nc(C(C)C)no2)c2oc(C)cc(=O)c2O)ccc1O 524730295 DSDCFEBZNISYNQ-INIZCTEOSA-N 471.510 3.145 0 40 JGAB biogenic Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)cc1 585272368 KIJLADBTYHPYTD-SANMLTNESA-N 453.583 3.195 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1 585272388 MWQREOAQUIHSIG-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB Cc1nnnn1-c1cc(NC(=O)NC[C@@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)ccc1F 590147379 FHFCUWVWGAQITH-FQEVSTJZSA-N 493.465 3.324 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382315 OBARXWKEQZDMOD-MOUTVQLLSA-N 453.970 3.399 0 40 JGAB biogenic,in-vitro Cc1ccc(C)c(NC(=O)CN2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)c1 643554819 OHRSOUXWYGQSBT-MHZLTWQESA-N 465.594 3.235 0 40 JGAB O=C(c1ccccc1O)N1CCN(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)CC1 1124055887 BOPZWNLDMOYBMP-RUZDIDTESA-N 461.587 3.386 0 40 JGAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N[C@@H]1CCCc2ccccc21 1889186694 WAOBIBJUWINSSL-AREMUKBSSA-N 496.611 3.247 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c1 687452 XRYUWMQTFHPYKB-UHFFFAOYSA-N 487.969 3.306 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 1891209 MXDFVCANPDCWIV-UHFFFAOYSA-N 486.575 3.279 0 40 JGAB CC(C)CCOC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2246385 YLTLGZKBAVIIEO-UHFFFAOYSA-N 481.578 3.260 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnc(Cc4ccccc4F)n3N)sc2c1 2653279 BTVHXCUSOYZESS-UHFFFAOYSA-N 458.544 3.461 0 40 JGAB CCc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(CC)CC4)c(F)cc3c2=O)cc1 8596646 XMFGJBTVWRUZST-UHFFFAOYSA-N 457.571 3.215 0 40 JGAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1F 8848895 YZLNQRVGBQOYPN-UHFFFAOYSA-N 486.521 3.314 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@H]2c2cccs2)cc1 8942797 RUSTWKHGHKWTFR-GCJKJVERSA-N 469.563 3.462 0 40 JGAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1c(F)cccc1Cl)N2c1ccc2c(c1)OCO2 9060619 GPGZNBAFBXHUDV-JKSUJKDBSA-N 454.932 3.483 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9336853 IXCUHXDEDWCRCW-OAHLLOKOSA-N 474.535 3.195 0 40 JGAB CC(=O)Nc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1 9378493 LNSOURUBSFGSQD-UHFFFAOYSA-N 467.503 3.469 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1ccc(OC)cc1 9380076 NABNXKGLTLQSHU-SJZOMRJYSA-N 488.565 3.233 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 9525857 KBRLKNXJVXRTKC-OAHLLOKOSA-N 489.322 3.161 0 40 JGAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)sc2c1Cl 9613384 WLGYBZGDFSDSEF-SECBINFHSA-N 466.364 3.019 0 40 JGAB O=C(CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCCO2 9613901 KEYRXOITSMMWKD-UHFFFAOYSA-N 480.517 3.417 0 40 JGAB Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 9618469 ZIYICRKVYUMAHM-UHFFFAOYSA-N 481.461 3.147 0 40 JGAB Cn1cc(C(=O)Nc2cccc(Br)c2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9659701 KOYYJMJPTVOEFH-UHFFFAOYSA-N 453.296 3.091 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9662722 BXSICQJIUIOTKZ-QGZVFWFLSA-N 459.593 3.162 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9663337 XDBDMXHXJMWGTJ-UHFFFAOYSA-N 494.591 3.067 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)c1 9934238 UBICDTJIOZLNCU-FQEVSTJZSA-N 453.495 3.446 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(=O)[nH]c1=O 9960705 VBSVWOSNBURQCB-UHFFFAOYSA-N 466.567 3.294 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)c1cccs1 10680070 NBZONSZUCRASHI-UHFFFAOYSA-N 455.410 3.187 0 40 JGAB NC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11122679 LAJFSGUQIUZUPW-UHFFFAOYSA-N 461.927 3.225 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc2c(c1)CCC2 12533100 DKZKVVJDTIQGCN-UHFFFAOYSA-N 453.543 3.463 0 40 JGAB CN1CCN(c2ccccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 12550060 MOTOLGXOYRHFPR-SFHVURJKSA-N 477.030 3.131 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12712435 KVSSSNVVAGMSOO-MZNJEOGPSA-N 474.565 3.401 0 40 JGAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnnn1C[C@@H]1CCCO1 12730139 ITRNNOXDOPOMAT-AWEZNQCLSA-N 453.590 3.020 0 40 JGAB O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 12771590 AVQUWRXQLVDGHJ-UHFFFAOYSA-N 481.306 3.286 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1ccc(Cl)cc1 12784309 VDZLGIYZFWUMNP-UHFFFAOYSA-N 471.000 3.241 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12893612 LUYISISNJLDZSU-HXUWFJFHSA-N 468.406 3.320 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1C 12928305 PLLPAFXZTGCQKM-GOSISDBHSA-N 458.580 3.353 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1ccc(C)cc1 12947321 OGQBVCJPRCSASS-UHFFFAOYSA-N 464.609 3.287 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)c1 12975868 UFXVLSCPELOTCG-QGZVFWFLSA-N 458.536 3.248 0 40 JGAB COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1OC 13030517 SHRNAJIFTIDKFR-RUZDIDTESA-N 479.581 3.343 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16012752 PRRWLDXLXLNPFY-UAKAABGRSA-N 480.362 3.497 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 19502031 WJGZXCDXWQBGNK-BOCITWAFSA-N 466.534 3.256 0 40 JGAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccncc1 20233800 XQLQYVYRVMUVAM-UHFFFAOYSA-N 460.353 3.356 0 40 JGAB O=C(N[C@H]1CCCc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 22618386 PRAVOMGAEJCAJD-IBGZPJMESA-N 462.531 3.464 0 40 JGAB CCOC(=O)N1CCN([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698152 YZSGFTPKWFALEO-XMMPIXPASA-N 481.549 3.376 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22803835 IACHWTWMGXBZFU-KRWDZBQOSA-N 452.580 3.362 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 23111089 XUIIQNNSHOUKBR-OAHLLOKOSA-N 498.967 3.385 0 40 JGAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(Cc2ccsc2)CC1 23968067 TUWUOSKJHPCWJS-UHFFFAOYSA-N 485.587 3.236 0 40 JGAB CCCn1c(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3 28555937 XQDOECPLJXGMNL-UHFFFAOYSA-N 486.931 3.333 0 40 JGAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 30868142 SWERGTKSRWZCRD-FQEVSTJZSA-N 462.568 3.136 0 40 JGAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21)Nc1ccc2c(c1)OCO2 32615339 AYIGDZKEDZKINM-UHFFFAOYSA-N 465.491 3.081 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C(=O)OCc2cn3cc(Cl)ccc3n2)C(C)C)cc1 32954705 CPEYTGHGQZGMPU-LJQANCHMSA-N 451.932 3.043 0 40 JGAB COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 33733080 GNGWXSYWMDWUTA-NIDLKEISSA-N 458.555 3.290 0 40 JGAB biogenic,in-vitro O=C(CN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1)N1CCOCC1 35310611 HROOCUGLKXIGTB-UHFFFAOYSA-N 478.980 3.172 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCSC[C@H]32)C(=O)N1c1ccc(C(F)(F)F)cc1 36056351 PJHMEWJFFJBAJX-LAUBAEHRSA-N 461.465 3.453 0 40 JGAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1 36398088 MJTMDGLOEJPLPD-UHFFFAOYSA-N 480.521 3.264 0 40 JGAB O=C1C[C@H](c2cc(Br)ccc2OCC(=O)Nc2ccccc2Cl)N2N=CNC2=N1 38207110 ZKJYZSWOLYSZBB-OAHLLOKOSA-N 476.718 3.296 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCCS(=O)(=O)c3ccccc3)CC2)cc1C 40153101 ULOWMKOKDJHZRN-UHFFFAOYSA-N 479.620 3.111 0 40 JGAB O=C(NCC1(c2cccc(Br)c2)CCOCC1)c1ccc(N2CCOCC2)nc1 40155248 ALBRGTDJXJAIER-UHFFFAOYSA-N 460.372 3.159 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 57352416 WCMWJSKGSSWFTO-UHFFFAOYSA-N 478.618 3.234 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n(Cc3ccco3)c(=O)c21 64817501 BPIDTEZMWNWTHP-UHFFFAOYSA-N 481.534 3.080 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN2CCN(C)CC2)cc1 65614947 KSVQHWQBFCJDHR-QHCPKHFHSA-N 485.028 3.017 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1 67301770 DLSJFOZVWQYFLD-UHFFFAOYSA-N 454.914 3.004 0 40 JGAB COc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C5CC5)no4)cn3)c2C)c(OC)c1 71768667 RFRYHVLAXWJZJB-UHFFFAOYSA-N 460.494 3.450 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN2CCC(Cc3ccc(F)cc3)CC2)C2CCCC2)c(=O)[nH]c1=O 78726170 IQXVUSFJWRYNIU-UHFFFAOYSA-N 499.631 3.288 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)N3CCCCC3)C(C)C)CC2)cc1 101446656 OEZFUZFFPPDIQH-FUPPJEDESA-N 477.671 3.233 0 40 JGAB COc1cc(C(=O)N[C@@H](CCSC)C(=O)/N=c2/sc3ccccc3n2C)cc(OC)c1OC 104991952 ULWQDOONHKXBQA-PJKMFFJWSA-N 489.619 3.245 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 107906919 FRCXOWHILXVRNO-HNNXBMFYSA-N 457.987 3.411 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222609498 QOFKKWCYCCQBAZ-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222836096 WJXBMTSHRUOKIX-HSZRJFAPSA-N 458.555 3.423 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223098957 LIJAQSWWYCJHBR-XMMPIXPASA-N 481.618 3.322 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1 223453728 QFIUQBCUZAJABW-IBGZPJMESA-N 496.345 3.232 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223580104 MUNGKZYLCAJKTP-JOCHJYFZSA-N 477.602 3.315 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cccc(Br)c1 223639790 BUWAGDYEBKFVST-UHFFFAOYSA-N 461.765 3.064 0 40 JGAB COC(=O)c1ccc(CS(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 223658566 MWOGKLQFIBDLTG-UHFFFAOYSA-N 480.340 3.248 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223673753 PNMRIJXXFRYOLW-HXUWFJFHSA-N 473.639 3.438 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 223688542 XVOZJMYFKKRWEJ-UHFFFAOYSA-N 480.892 3.329 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223740389 CNORLVGPBUQYFF-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224105490 HTAGWPMRLTYNFH-OAQYLSRUSA-N 473.639 3.277 0 40 JGAB CCOC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)ccc1Cl 224543385 YYUXCYKLERMYSB-UHFFFAOYSA-N 456.973 3.498 0 40 JGAB CCc1ccc(CC)c(CNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 224886390 FHFQOCWQUMWYJW-UHFFFAOYSA-N 474.623 3.090 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3cc(OC)c(Cl)cc3OC)S(C)(=O)=O)ccc21 225114567 YISLRYBPLAPZSZ-UHFFFAOYSA-N 499.998 3.158 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(F)cc2)cc1 225245785 NEAWENWWYPSAGR-HXUWFJFHSA-N 470.522 3.286 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225684910 KZNPLTWNUQKITO-UHFFFAOYSA-N 450.929 3.124 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 248242079 OVPDZABTUZMGJQ-FQXXIRCGSA-N 484.599 3.019 0 40 JGAB COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)c2cccc(-c3cncnc3)n2)cc1 257238516 HLJNCUPJTGAFCM-DCEDVJGZSA-N 471.561 3.432 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260894160 DFDXQPVLRTVQGS-SFTDATJTSA-N 473.639 3.401 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408560000 NZJPYMRTYUTHTH-UHFFFAOYSA-N 460.474 3.428 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)sc2c1CCC2 408627367 ZQSITIQNCNXTPJ-UHFFFAOYSA-N 456.973 3.472 0 40 JGAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cccc(OCC(=O)O)c3)C(=O)O)n[nH]2)c1 408632113 HJTDTRGDAPUEFJ-IDUWFGFVSA-N 457.464 3.170 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)c1 408642374 OIGCFYWOIBSWMJ-MQNAVGNWSA-N 474.513 3.499 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c1 408660506 LVKXLVPQJIJESP-DYJHZFTCSA-N 472.497 3.386 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1OC 408693500 XPDJXZLHTABPRS-UHFFFAOYSA-N 476.595 3.250 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 408713710 PIPDTEUJJGINBZ-UHFFFAOYSA-N 454.548 3.155 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\C=C\c4ccccc4)c(=O)n32)cc1OCC 408933745 KNLYALHVFNIAIT-VRUXXZAMSA-N 490.581 3.481 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O 409221610 SXGUTGVKXIGGFQ-CAOOACKPSA-N 469.295 3.470 0 40 JGAB C[C@H](C(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)c1)n1cccn1 511184822 GRSHGSVHDKEKLL-IEBWSBKVSA-N 485.548 3.450 0 40 JGAB COC(=O)C[C@H](c1cccc(Br)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419359 DOGUZERFSYFWOM-QGZVFWFLSA-N 460.328 3.286 0 40 JGAB CC(C)CC(=O)N1CCCN(C(=O)Cc2nnc(O)c3ccccc23)CCNCc2ccccc21 643557240 KTVZNRYJLAFKKV-UHFFFAOYSA-N 475.593 3.279 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1 1148250119 ZWKUYJCLJVYSNQ-HSZRJFAPSA-N 453.502 3.180 0 40 JGAB Cc1cccc(C(=O)N2CCN3CC(=O)Nc4cc(-c5c(C)noc5C)ccc4OC[C@H]3C2)c1 1772594521 IOJHTBABYAGVLR-OAQYLSRUSA-N 460.534 3.424 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccccc3)C2)CC1 2037905485 OJUDFJHGMVUFQR-SANMLTNESA-N 453.558 3.291 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)NC5CCCCC5)CC4)nc32)c1 1238057 AIHDIOPVROKEOG-UHFFFAOYSA-N 463.586 3.401 0 40 JGAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)CC2)c1 1351092 VWFACAVLJDFLQP-OAQYLSRUSA-N 491.679 3.377 0 40 JGAB Cc1cc(S(=O)(=O)Nc2nc(Nc3ccccc3)n[nH]2)c(SCC(=O)O)cc1Cl 1642329 AKDJNADAIFOALR-UHFFFAOYSA-N 453.933 3.488 0 40 JGAB CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(N(C(=O)c3ccco3)C(=O)c3ccco3)CC(=O)N21 2114959 KXXAVKDEFAHWTF-SFHVURJKSA-N 486.484 3.082 0 40 JGAB biogenic Cc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1S(=O)(=O)N1CCOCC1 3477316 LCPCTGAKINLNAZ-UHFFFAOYSA-N 495.605 3.253 0 40 JGAB C[C@@H](NC(=O)OCc1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 6002499 WMACCKWDKPZPAJ-WBVHZDCISA-N 465.547 3.000 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc2ccccc21 8719870 CWTNFSSJZPWYFE-UHFFFAOYSA-N 495.026 3.461 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 8749008 ZETLXYOMUAEQNX-UHFFFAOYSA-N 466.588 3.351 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1 8782759 FUWKLQPIZHYIKQ-QGZVFWFLSA-N 459.568 3.115 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)cc1 8853092 IOYCXFPVNOLQRG-UHFFFAOYSA-N 476.605 3.011 0 40 JGAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c(C)c1 9130222 JXYBLNJSHSHFCI-UHFFFAOYSA-N 495.557 3.307 0 40 JGAB CCOC(=O)c1ccc(NC(=O)N[C@@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)cc1 9183557 SOMAMTCRRKXVMM-MRXNPFEDSA-N 460.327 3.385 0 40 JGAB CCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2c1=O 9395475 NVWYHIWMKYKGMR-UHFFFAOYSA-N 454.552 3.233 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1 9491856 SUISIGOJKDWLRU-UHFFFAOYSA-N 482.591 3.297 0 40 JGAB C[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 9692317 VXDOPXLUYRVVQR-CYBMUJFWSA-N 450.370 3.163 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 9704155 YFJMWVHWGFINGF-ACCUITESSA-N 469.607 3.232 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1C 9761603 QWVFEMDNQCGHHW-UHFFFAOYSA-N 456.520 3.411 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)ncnc32)cc1 9850182 DHHSANKVYBBPSJ-UHFFFAOYSA-N 483.454 3.200 0 40 JGAB COc1ccc(OC)c(CCNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)c1 9968938 YJEMDAWBGIKELL-UHFFFAOYSA-N 477.565 3.009 0 40 JGAB C[C@H]1Cc2cc(S(=O)(=O)N3CCOCC3)ccc2N1S(=O)(=O)c1cc(Cl)ccc1Cl 10119361 GPGVGEIJNNKFQX-ZDUSSCGKSA-N 491.418 3.154 0 40 JGAB CCOC(=O)Nc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCCC4)cc3C[C@@H]2C)cc1 10119376 XPGZZHSTDBRENP-INIZCTEOSA-N 493.607 3.179 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1 10296083 CTTKRQLGPAZPQP-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(I)c1 10544220 MELGVMYJWXRGQD-CQSZACIVSA-N 466.385 3.233 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)c1ccc(OCc2ccccc2)c(F)c1 11689627 VIQGDHDWTPQABK-UHFFFAOYSA-N 484.505 3.446 0 40 JGAB CCc1ccc2oc(C(=O)N(Cc3ccc(OC)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 11915011 HEKZVNVENPQJIZ-GOSISDBHSA-N 455.532 3.194 0 40 JGAB O=C1C[C@@H](c2ccc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CN1 12376312 NFQPLZHSLQAOMB-HXUWFJFHSA-N 463.559 3.063 0 40 JGAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1 12472957 MIHHBQQSXMMRIY-FQEVSTJZSA-N 493.545 3.019 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)cc1 12544696 OMVSMBJQCYXMPT-LJQANCHMSA-N 480.656 3.440 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(C(C)C)cc1 12557079 MWVZCFWTBJCMHS-UHFFFAOYSA-N 468.597 3.030 0 40 JGAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C[C@H]2CCCO2)C(=O)C(=O)NC2CCCC2)cc1 12640726 GLVKINLWNKQOSX-PKTZIBPZSA-N 467.566 3.012 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@H]1CCN(Cc2ccccc2)C1 12681426 QQKQDRHQCAVZDP-QHCPKHFHSA-N 455.624 3.185 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1nccn1C 12733949 MNRTYQJEZVUAKR-QFIPXVFZSA-N 452.580 3.423 0 40 JGAB CC(=O)Nc1cccc([C@H](C)NC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 12986172 ZHMYUGNPOSYQTE-HNNXBMFYSA-N 498.527 3.441 0 40 JGAB Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4cc(C(C)C)ccc4C)CC3)nn2)n1 13009469 GYKXMRFZWCXTML-UHFFFAOYSA-N 454.600 3.222 0 40 JGAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1 13389013 MLMDSGOBOKRGBP-UHFFFAOYSA-N 480.586 3.050 0 40 JGAB COc1cccc(-c2ocnc2C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1 13565434 PIASYVYUHCSNSK-UHFFFAOYSA-N 464.522 3.276 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)s1 15194958 PWKOSXYPQKQJSB-TXEJJXNPSA-N 472.972 3.238 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2nc3ccccc3s2)CC1 15823480 RTASVFHXRGLBHT-UHFFFAOYSA-N 470.620 3.433 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)n1 17297078 OXTSAPVNTWSCIV-GASCZTMLSA-N 465.597 3.168 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 19818533 RRPHZHNYCUWKBK-XZOQPEGZSA-N 497.548 3.214 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)CCC(=O)O)C2=O)cc1 20149880 OVEMNWCQVKVEKJ-NRFANRHFSA-N 468.506 3.010 0 40 JGAB CN(CC(=O)NCc1ccco1)C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22783751 IVCCUCNISCUTJY-UHFFFAOYSA-N 496.558 3.040 0 40 JGAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N(Cc1ccccc1)Cc1ccccc1 22810876 DWOIGRVYEBHATB-UHFFFAOYSA-N 487.629 3.103 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N(C)C)CC2)c1C 29690934 RSCAWSHLICHDFL-NRFANRHFSA-N 461.628 3.333 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3cc4c(C)nn(CC(C)C)c4s3)C2=O)cc1 32997824 ZZPZYJNTWAFOJI-QFIPXVFZSA-N 455.540 3.183 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1cccc(C)c1 41089547 OUSVOULBDCIMBU-UHFFFAOYSA-N 477.473 3.287 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N(C)C)c(Br)c1 48313056 CIYAYTXMBBFWIL-HNNXBMFYSA-N 461.403 3.269 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1OC 59942109 IXFWMEGPPMKUJD-UHFFFAOYSA-N 498.557 3.305 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67205250 KSVUPZGVRSMKLP-AREMUKBSSA-N 490.604 3.445 0 40 JGAB COc1cc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc(OC)c1 67300573 SRXVWLKBRQFDTM-UHFFFAOYSA-N 457.914 3.063 0 40 JGAB CCCCN(C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 67337983 NDUYUAOSEXXGGE-UHFFFAOYSA-N 482.050 3.248 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(Cl)cc3)CC2)c1C 67338170 NDCNQYDETCYYGG-UHFFFAOYSA-N 488.013 3.454 0 40 JGAB CC(C)(C)OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 89661685 DDCSIUJBHGLOEZ-UHFFFAOYSA-N 494.997 3.349 0 40 JGAB COc1cccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H]3C=C(C)c4ccccc4N32)c1 101472340 NINRGKXLZNAIJJ-FUBBUTDDSA-N 472.541 3.332 0 40 JGAB CC1=C(CC(=O)N2CCN(CCO)CC2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101473680 MYABVPPNZYEUAK-LRYFCMRBSA-N 468.594 3.417 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Cl)cc3C=C[C@H]21 103459461 YNZGIKOANAYCRQ-GXRSIYKFSA-N 450.922 3.445 0 40 JGAB C[C@@H](C(=O)N1[C@@H](C)CCC[C@H]1C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 108936028 RINIDQPTADUOFW-KSZLIROESA-N 470.536 3.319 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 138597714 BHNULPBOXZQDSQ-SFHVURJKSA-N 468.506 3.043 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(Cl)c1 216337894 HWYSIRYCCNXMGZ-ZDUSSCGKSA-N 482.942 3.081 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222474824 XXPJBJXTWLHCHX-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222621386 ZNEJIFSFYMUWBN-NRFANRHFSA-N 477.602 3.232 0 40 JGAB CCCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222708554 BULUBHWFZIERBU-NRFANRHFSA-N 473.639 3.172 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222810278 BUGSUNVHRRUAMV-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196379 IIISFROZQNEGBT-ZEQRLZLVSA-N 463.607 3.273 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224366282 LLPUFLFOZBSUGK-JOCHJYFZSA-N 477.602 3.152 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522589 RALBHDWAOXDVMN-NRFANRHFSA-N 473.639 3.320 0 40 JGAB Cc1nc2ccccc2n1CCC(=O)N(C)C[C@]1(O)CCCN(c2ccnc3cccnc23)C1 257203639 AQYWYHISCASQBR-AREMUKBSSA-N 458.566 3.168 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CCN2C)c1 257211709 CAASPDFNWHWPGB-DEOSSOPVSA-N 459.550 3.161 0 40 JGAB O=C(C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257215618 CQWZZFAYMYJSAD-JTSKRJEESA-N 462.468 3.263 0 40 JGAB O=C([C@H]1COCCN1C1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257314339 UWNPEUFEQNWNIG-FGZHOGPDSA-N 456.974 3.340 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260959592 KVENYAOKWXQMMQ-VXKWHMMOSA-N 487.666 3.444 0 40 JGAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1 408581739 UDXOPYRUBPRSBR-NRFANRHFSA-N 489.576 3.022 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccc(Cl)cc1Cl 408595505 QNOPJOOPEBSYAS-UHFFFAOYSA-N 493.796 3.363 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1 408646199 VUIQJPLATIZLDE-BQELQPKBSA-N 468.509 3.203 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1 408670850 YGTSGDQLURVWFY-AECOYVPUSA-N 475.501 3.142 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)cc1 408674459 ZNYLCLNJFCHTKQ-JDMIUSOHSA-N 474.513 3.355 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc2ccccc12 408713270 QWQGFUREGXXFTL-UHFFFAOYSA-N 451.548 3.269 0 40 JGAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccncc3)c2=O)=N1 408811428 LJPLMKALGYQODI-LHBRDVBXSA-N 452.539 3.269 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 409019871 ZRICHUFJYSSGDU-WVWKGNOCSA-N 498.988 3.469 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 409352321 VHFHBJBYKQMCGZ-CYBMUJFWSA-N 487.969 3.477 0 40 JGAB CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1cnc2c(c1)c(O)nc(=O)n2C1CC1 516524877 KXOZAFSNCVQCHQ-UHFFFAOYSA-N 462.485 3.066 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1ccnc1 585282188 YZRFXGQIUAGUGY-DQEYMECFSA-N 487.984 3.001 0 40 JGAB Cc1cc(C(=O)N2CCO[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)n[nH]1 585284127 HDWNHGYGWKNVAK-DEOSSOPVSA-N 474.989 3.373 0 40 JGAB C[C@H](NC(=O)c1cccc([C@@]2(C)NC(=O)NC2=O)c1)c1cccc(NC(=O)c2ccccc2)c1 1540835050 UGQXDVSKTJQKFW-YHAMSUFESA-N 456.502 3.485 0 40 JGAB COc1cccc(CN[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](O)[C@H]2c2cnc(C(C)C)[nH]2)c1 2332241916 IJXVGTWOIFKVNO-WREZULKGSA-N 462.594 3.481 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 724083 ONPCYDYBCWZQNG-JKALPCAWSA-N 454.935 3.070 0 40 JGAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)Cc3ccccc3)CO[C@H]12 4235446 DMAVQAFGEPQJGJ-WBADGQHESA-N 468.531 3.043 0 40 JGAB biogenic,in-vitro C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(F)cc2)C1 6283278 FCTAXZFDHIZNLA-WNSKOXEYSA-N 476.512 3.252 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 8611923 SGPQBOAMFAPZDO-UHFFFAOYSA-N 494.982 3.001 0 40 JGAB aggregator CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 8725373 LRUMFKXLUSAWLY-UHFFFAOYSA-N 472.376 3.421 0 40 JGAB C[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8808002 LESOTLJKTQWJCI-AWEZNQCLSA-N 468.564 3.283 0 40 JGAB O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8826090 ZRNQYYKTXKPNCQ-UHFFFAOYSA-N 458.609 3.109 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8878603 LTSXHVYHGUJCIG-LJQANCHMSA-N 479.484 3.001 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2C)NC(=O)N[C@H]1c1ccccc1 9127850 MYNNJDKHTNHOHU-NRFANRHFSA-N 463.563 3.369 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(F)cc1 9226218 YFKKVPPHJOQCEX-MRXNPFEDSA-N 451.454 3.106 0 40 JGAB COCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 9243211 ZSZCAKPEFQAMJU-JOCHJYFZSA-N 453.495 3.390 0 40 JGAB O=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 9391040 FJMVNLKKOMFQNE-UHFFFAOYSA-N 471.583 3.299 0 40 JGAB COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 9463836 KWZCSOFBCVXPHW-UHFFFAOYSA-N 467.385 3.221 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c1 9465475 VVBVJTVGMQNKTI-UHFFFAOYSA-N 455.323 3.204 0 40 JGAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc21 9518824 YZYNPQVQSXIZMK-UHFFFAOYSA-N 476.577 3.050 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1cccc2ccccc12 9660633 VAAQSWJSOBGDRA-UHFFFAOYSA-N 480.480 3.127 0 40 JGAB COCCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9663198 RPVQNIOWMXTCQT-UHFFFAOYSA-N 464.566 3.148 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1S(=O)(=O)N1CCCCC1 9704434 FVMSONWEOZWDKP-UHFFFAOYSA-N 485.356 3.321 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(NC(C)=O)c3)nc1=O)CCC2 9746112 CIULJAUCSAPTPU-UHFFFAOYSA-N 471.627 3.153 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCCC[C@H]1c1nc2ccccc2s1 9815921 GJUXTROEDDVVOV-FQEVSTJZSA-N 460.559 3.422 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9877173 MODWQNSVIRTNMR-QHCPKHFHSA-N 483.565 3.191 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 10059822 YLAIZDUIHQULEV-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccccc2O)CC1)c1ccc(Cl)c(Cl)c1 10293980 PEMXOIARSVCWIE-UHFFFAOYSA-N 450.322 3.306 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)cc1 11165230 SUJDTUBYJOZAQZ-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCc3c(Cl)cccc3Cl)c2)n(C)c1=O 11692400 RQXYXKNCTZQRSA-UHFFFAOYSA-N 472.332 3.471 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11998605 DCXOCGQQKOBRHZ-IBGZPJMESA-N 461.609 3.162 0 40 JGAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12486238 NWTVCAZCYGWHEO-RDGATRHJSA-N 475.545 3.388 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccs3)N(C)C)ccc2Cl)C[C@@H](C)O1 12764745 QPVYEZOOWDOGQS-RKVPGOIHSA-N 486.059 3.232 0 40 JGAB COCCCN(C(=O)c1sc2cccc(F)c2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12808653 QENLAQXUQQUQFN-UHFFFAOYSA-N 462.547 3.120 0 40 JGAB COC(=O)[C@@H]1[C@@H](c2c(F)cccc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@@]1(O)C(C)C 12856369 AVVVPASZCILTGJ-MIZPHKNDSA-N 478.517 3.306 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(C[C@H](O)COc3cccc(Br)c3)C2=O)cc1 12980143 NTSJERURZKHASA-JTSKRJEESA-N 477.355 3.141 0 40 JGAB CCCN(C(=O)CSCc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12998939 XKFDLEIOPGAIHE-UHFFFAOYSA-N 472.998 3.497 0 40 JGAB COc1ccc(NC(=O)c2nn(-c3ccccc3)cc2OC)cc1S(=O)(=O)N1CCCCC1 13149485 SBCNPDXMIOQGNH-UHFFFAOYSA-N 470.551 3.316 0 40 JGAB Cc1nc(Cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cs1 13164106 RFXFSNBWAYOTRY-UHFFFAOYSA-N 493.636 3.331 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500373 NABSABCLVHHUFD-DEOSSOPVSA-N 489.580 3.181 0 40 JGAB Cc1ccc(-c2nc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)[nH]c2-c2ccc(C)cc2)cc1 13526041 OLDJRYJJXLWQBF-UHFFFAOYSA-N 475.574 3.315 0 40 JGAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1OC 13777274 YHCUDZSWZNVIJK-HSZRJFAPSA-N 478.549 3.094 0 40 JGAB O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NC1CCCCC1 16840484 LEHOVHZJUGWDLU-UHFFFAOYSA-N 482.625 3.231 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)COc2ccc(Cl)cc2)CC3)cc1 17050836 IPWIDLNRGBGRGJ-UHFFFAOYSA-N 464.971 3.067 0 40 JGAB CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C)c2C)c1=O 17286144 VJYFCGKBDHOELD-UHFFFAOYSA-N 464.566 3.115 0 40 JGAB C[C@@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(N(C)C)cc1 19471381 HUGJKJOSNFBIFF-CRAIPNDOSA-N 462.593 3.216 0 40 JGAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20450630 PCYDNBXRDODIHH-LJQANCHMSA-N 468.959 3.166 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1 22271594 MGCWTWDMDPPRQB-NRFANRHFSA-N 468.531 3.342 0 40 JGAB COc1ccccc1CN1CCN([C@H](c2ccc(C)cc2)c2nnnn2C[C@H]2CCCO2)CC1 22928896 WGRFPQYQGPWGAR-ILBGXUMGSA-N 462.598 3.076 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@H]1c1ccc(OC)cc1 23055174 ZIXAZFCFCGQACY-LADGPHEKSA-N 467.566 3.399 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)C1 23247733 HFWYOWIANLLTAE-SFTDATJTSA-N 484.641 3.179 0 40 JGAB COc1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c(OC)c1 23268036 CAWIQOAQDBLQFW-UHFFFAOYSA-N 477.564 3.067 0 40 JGAB COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCC1 25171210 YDIOIHNBNBJBTE-UHFFFAOYSA-N 476.517 3.098 0 40 JGAB O[C@@H](CNCc1ccccc1)COCC1CCC(COC[C@H](O)CNCc2ccccc2)CC1 26897825 CSECYCFJTCNUQP-SALAOISXSA-N 470.654 3.127 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2ccc(C)cc2C)=N[C@H]2CS(=O)(=O)C[C@H]21 32639965 QKDJHKIXGLYDNH-PKOBYXMFSA-N 459.593 3.026 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2ccc(C)cc2C)=N[C@@H]2CS(=O)(=O)C[C@H]21 32639967 QKDJHKIXGLYDNH-IEBWSBKVSA-N 459.593 3.026 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(OC)cc1 32721541 PNPNCNITDLHDOI-NFBKMPQASA-N 469.607 3.431 0 40 JGAB COc1ccc([C@H]2C[C@H](c3ccccc3Cl)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38196379 PAKQVLULYHKIIE-RTBURBONSA-N 469.929 3.438 0 40 JGAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 40400102 JEXOWLRREORIFN-CYBMUJFWSA-N 484.310 3.349 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 44873849 ZCTXRICXSWMTGL-UHFFFAOYSA-N 480.030 3.417 0 40 JGAB CCOC(=O)c1cnc2c(OC)ccc(OC)c2c1N1CCN(C(=O)c2cccc(OC)c2)CC1 48313642 DBSCKTLKYKWWMB-UHFFFAOYSA-N 479.533 3.400 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccc(F)cc1F 57485998 LWVIGFIQUJXFNI-UHFFFAOYSA-N 459.449 3.007 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCCC2=CCCCC2)c1=O 67205421 KGLWXBSMWNWKML-UHFFFAOYSA-N 453.564 3.288 0 40 JGAB Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)[C@@H]2CC(=O)N(c4ccc(Cl)cc4)C2)CC3)no1 77196451 CSIYSCFDLHEFDT-CYBMUJFWSA-N 485.953 3.283 0 40 JGAB CC(=O)N1CCN(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)CC1 89954489 DLXHZEMWZDHRIP-SILNSSARSA-N 485.540 3.275 0 40 JGAB COc1ccccc1C(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1 96143220 DBFBBMYEWRSWPY-QHCPKHFHSA-N 469.588 3.406 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 101479648 NCMAQZGVVWQPPE-MBDNFAEBSA-N 450.922 3.445 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 103912206 PPWBCGXDGXVBCJ-ZEWNOJEFSA-N 454.523 3.125 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 104844034 OGYGCZAATNJRPJ-HNFJUSDZSA-N 495.535 3.031 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 222750723 ADIFWUUOWBNIAY-UHFFFAOYSA-N 474.579 3.374 0 40 JGAB COc1ccc(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 222927803 QEHYZCJVCFOYND-UHFFFAOYSA-N 468.575 3.497 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1CCCN1CCOCC1 223304467 UZZSQOPLOVCLRB-TUSQITKMSA-N 483.682 3.374 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223586260 CBKGWZLCTVTQSN-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 223641036 PMLCESUQOXOGGD-IRXDYDNUSA-N 484.363 3.167 0 40 JGAB O=C(NCCOc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224002389 URJLTKSESXSGSB-UHFFFAOYSA-N 479.602 3.002 0 40 JGAB COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 224507895 YKMPDCXQXKCEQB-RUZDIDTESA-N 496.585 3.464 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1OC 224906612 PVJGRFNVPRAAIZ-UHFFFAOYSA-N 464.584 3.354 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225127778 LMNOSLIAUYGNME-QFIPXVFZSA-N 499.633 3.253 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225536530 HGAZZTHZIBVHNV-IBGZPJMESA-N 496.564 3.190 0 40 JGAB CCOc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1OC 225555309 KKRRGOGPGDKTMI-KRWDZBQOSA-N 466.987 3.464 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225705962 WCVKMFBAPJICJJ-JOCHJYFZSA-N 473.639 3.401 0 40 JGAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 225996116 CNWTVUYJVJGMKN-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 229935466 GDURRJYTWFTNDI-FZONSQQESA-N 460.502 3.080 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@](O)(CN3CCc4ccccc4C3)C2)cc1 257226075 FJADPCTWXIXPNC-MHZLTWQESA-N 458.562 3.469 0 40 JGAB CN(Cc1ccc(C(C)(C)C)cc1OCc1ccccc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257259281 KXQJLXJMXFSDFS-FKCDAAJZSA-N 465.638 3.319 0 40 JGAB COc1cccc(C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)CO3)c1OCc1ccccn1 257291324 QGMHLUDEEWYBLW-HHHXNRCGSA-N 473.529 3.317 0 40 JGAB Cc1cc(OC[C@]2(O)CCCN(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc(C)c1Cl 257314126 UVKVJDUMNUMOBI-DEOSSOPVSA-N 460.958 3.208 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260751256 PZTNPJPGGWYYMX-GOSISDBHSA-N 480.030 3.356 0 40 JGAB O=C(Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21)NCCOc1ccc(Cl)cc1 408564823 ALUDOCJLGCJTKD-UHFFFAOYSA-N 453.926 3.295 0 40 JGAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 408596012 MGUQKIUCOPMQCD-HNNXBMFYSA-N 471.558 3.422 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccccc3)ccc21 408621396 RQZJUNMCBRMUSV-UHFFFAOYSA-N 484.965 3.364 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408650165 AVULPFUUEKBNFX-SFHVURJKSA-N 468.506 3.185 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)cc1 408661416 VTYWOYUDSPWHGX-IBGZPJMESA-N 452.507 3.405 0 40 JGAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1 408684699 KIJCFTCKSOIASU-LLVKDONJSA-N 451.460 3.084 0 40 JGAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1nnc(C)s1 408688627 RCENHPLXBDWLAZ-UHFFFAOYSA-N 469.361 3.462 0 40 JGAB CCOC(=O)C(Sc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)C(=O)OCC 408750555 OSJDPJKJGZEXKM-SYWGBEHUSA-N 486.571 3.195 0 40 JGAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409355401 CRWLQPVEPFBUMC-VGOFMYFVSA-N 466.393 3.242 0 40 JGAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(Cl)cc1 409388279 CSCMZAYVUOYOQG-UHFFFAOYSA-N 456.959 3.258 0 40 JGAB C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC(=O)[C@]5(O)C[C@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 524729534 XRTVQZVQFIZUBV-LCMFKVKKSA-N 462.627 3.059 0 40 JGAB biogenic CC(C)CC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3 1615108611 WLBYNCOIVRUVBV-DSNGMDLFSA-N 495.664 3.240 0 40 JGAB COC(=O)C(=NNc1c(Br)cc(Br)cc1Br)C(=O)OC 829169 CGEMBWJFIIBCFU-UHFFFAOYSA-N 472.915 3.088 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3324314 JHXBVAAJGSUNSK-UHFFFAOYSA-N 483.615 3.278 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccc(OC)cc2)cc1 3468642 DZKPAULAGSXYEQ-UHFFFAOYSA-N 482.558 3.384 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(CC)cc1 6501058 BPXULADQCGWTLF-KRWDZBQOSA-N 457.600 3.261 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NCCC(C)C)c1ccc(C)cc1 8995032 AGTLTOWMMIEGEI-RUZDIDTESA-N 468.598 3.487 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 9283439 DCQNVUCQTUKGAV-UHFFFAOYSA-N 465.483 3.258 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)CC1 9426441 QRCXFOWIJYDSIO-UHFFFAOYSA-N 451.548 3.458 0 40 JGAB CN(C(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1)c1ccccc1 9517865 YXZIPQDSOJOXIM-HNNXBMFYSA-N 467.576 3.285 0 40 JGAB CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)oc2c1 9632643 SXVKRFFHZVNTEI-UHFFFAOYSA-N 489.525 3.007 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12 9663224 HHDSGTXUAKWRGN-UHFFFAOYSA-N 473.848 3.215 0 40 JGAB Cc1c(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)c(=O)n(-c2ccccc2)n1C 9744242 SLEFLIYUZFJCQJ-UHFFFAOYSA-N 459.506 3.058 0 40 JGAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)c(C)n23)n(C)c1=O 9829515 LMQWHUJAQKTGMF-UHFFFAOYSA-N 487.516 3.111 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(Oc2ccccc2)c1 9834918 WGOXUTXYXGOQKF-IBGZPJMESA-N 486.571 3.197 0 40 JGAB CCOc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1OC 11691792 JQZJLTKTIBWBKR-ABSDTBQOSA-N 454.470 3.363 0 40 JGAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 12159841 NJQYGOIJLXNRLJ-TVHGACNRSA-N 473.639 3.423 0 40 JGAB CCS(=O)(=O)N(C(=O)C1CCCCC1)c1ccc2c(c1)c(C(=O)OC)c(C)n2S(=O)(=O)CC 12275463 SFANBRZPZQTPLD-UHFFFAOYSA-N 498.623 3.197 0 40 JGAB CCOC(=O)c1ccc2c(c1)SC1=N[C@@](C(=O)OC)(C(F)(F)F)N=C(N3CCCCC3)N12 12411144 DXBLWKBNLFOFFX-IBGZPJMESA-N 470.473 3.419 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 12552043 RAJSJUUXVZTKJI-DEOSSOPVSA-N 465.575 3.291 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1F 12577504 AJRFIIRETWHOOM-NRFANRHFSA-N 492.523 3.144 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)n2n1 12627500 NUVDBLCIRKHGCC-IBGZPJMESA-N 470.620 3.283 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)c2O1 12643281 RLUFAIGCBSBKQL-UHFFFAOYSA-N 456.539 3.117 0 40 JGAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O 12979328 ZMHQPRUIBFKWBF-WSVYEEACSA-N 490.406 3.116 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)N(C)Cc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1 13074213 GUXSLGFTMXWLGI-KRWDZBQOSA-N 466.003 3.128 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)C1 13163307 GLZSTRXGODQVLJ-HDICACEKSA-N 471.579 3.107 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 13507590 KMMUHFHJSCUNCF-JOCHJYFZSA-N 453.495 3.414 0 40 JGAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13509013 FYQNTGAZDGGKOG-SANMLTNESA-N 487.560 3.285 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711611 YGFRWEFQJKAEGU-QFIPXVFZSA-N 493.651 3.435 0 40 JGAB O=C(OCc1nc2ccccc2n1C(F)F)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14121358 WMVNUKZRQUJWOG-AWEZNQCLSA-N 474.489 3.336 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)c(=O)[nH]c(=O)n1Cc1ccccc1 14383169 LHSIGCHZDHHUCG-UHFFFAOYSA-N 479.540 3.424 0 40 JGAB O=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 14471058 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498.399 3.302 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32716918 BXWLYPGIKGELIG-IBGZPJMESA-N 460.534 3.272 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 33469946 FFMOFAFLPVWMLM-UHFFFAOYSA-N 476.551 3.226 0 40 JGAB Cc1ccccc1-c1noc(-c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=O)[nH]c3c2)n1 38652297 XPIZZIVHVZKNEB-UHFFFAOYSA-N 454.442 3.492 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2ccc(Sc3ccc(C)cc3)nn2c1=O 49001647 JLJADVXRNPYFES-UHFFFAOYSA-N 463.519 3.166 0 40 JGAB C[C@@H]1CCC[C@H](N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc3c(c2)OCO3)[C@@H]1C 58175756 RSRLVRDTTGABOT-LZJOCLMNSA-N 473.595 3.328 0 40 JGAB Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 67226392 SXLJPLHTJQNCPE-UHFFFAOYSA-N 487.891 3.068 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2ccc(Cl)cc2)nc(C)c(CCO)c1=O 67300545 YERDUIQMWKRWQI-UHFFFAOYSA-N 469.925 3.222 0 40 JGAB O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c1CN1CCN(c2ccccn2)CC1 79493299 NZQXFSHHLCHMTK-UHFFFAOYSA-N 496.011 3.038 0 40 JGAB 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JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223632834 NBCAACAWBNIGPD-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 224036794 LJBPJPXJYRRRGN-UHFFFAOYSA-N 462.568 3.077 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1CN(C)S(=O)(=O)c1ccccc1 224772565 OXDFCIBIMAWLGM-UHFFFAOYSA-N 493.629 3.474 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1Cl 225039657 RERYHENXLIAYIF-NSHDSACASA-N 469.972 3.055 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 225187206 CFQROIPXZZKNCY-LJQANCHMSA-N 483.565 3.184 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1)[C@H]1COc2ccccc2O1 252445497 PSKLOHSVBVBPEG-NAKSJZFLSA-N 460.486 3.423 0 40 JGAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(OCCN2CCCC2)c1 257218560 DDOGYKWICAASOX-MUUNZHRXSA-N 489.620 3.208 0 40 JGAB Cc1cncc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c1 257236940 HELTXBUJPPVRBA-REWPJTCUSA-N 471.001 3.117 0 40 JGAB COc1ccccc1[C@@H]1CN(Cc2cc3c(cc2C)n(C)c(=O)n3C)C[C@]12CCCCC(=O)N2 257328411 XFNQVELZFISWHA-KDYSTLNUSA-N 462.594 3.222 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 260767972 VTJZXAZHGWSPLG-HSZRJFAPSA-N 473.639 3.347 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260896478 NEWDZBZTLLRUCF-OAQYLSRUSA-N 487.666 3.247 0 40 JGAB CCN(Cc1ccccc1)C(=O)c1cn2c(nc1=O)[C@@]1(CCN(C(=O)c3ccccc3)C1)CC2 306130577 JJZJPYBGCXROTQ-HHHXNRCGSA-N 456.546 3.093 0 40 JGAB CCN1C(=O)[C@H]2C3(c4ccccc4-c4ccccc43)N(C)C(=O)[C@]2(C(F)(F)Br)C1=O 408734488 UKIDSHKNTQPWDN-UZLBHIALSA-N 475.289 3.362 0 40 JGAB COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 409389212 GRMPEVXXWHZTIU-LBPRGKRZSA-N 461.367 3.036 0 40 JGAB c1ccc(CN2CCN(Cc3ccnc(N4CCCCC4)n3)C[C@H](Cc3cnccn3)C2)cc1 585262018 YCODIIJQMMWPDP-XMMPIXPASA-N 457.626 3.434 0 40 JGAB COC(=O)C[C@H](c1ccc(Br)cc1F)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419680 RHSYKZWEECAYEY-MRXNPFEDSA-N 478.318 3.425 0 40 JGAB CCc1c(C(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)[nH]c2ccc(C)cc12 643564160 QCDBYSHCQZCKMN-FQEVSTJZSA-N 496.652 3.473 0 40 JGAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C 878883 QFEPHDVRABANOP-UHFFFAOYSA-N 478.662 3.396 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O 1936335 GYDAVXZIVQHETJ-UHFFFAOYSA-N 464.396 3.133 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)cc21 2324387 KFCRIRTVUJYNPH-UHFFFAOYSA-N 484.553 3.386 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccccn2)cc1 2432113 BSGAJVZBVCZYJF-UHFFFAOYSA-N 460.519 3.168 0 40 JGAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2c(C(N)=O)cnn2-c2cccc(C(=O)O)c2)cc1 2654037 ZWUYOOBVBQGDQP-UHFFFAOYSA-N 465.535 3.094 0 40 JGAB Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)C2)cn1 2806789 CBJHYIXPIIZNCS-OAHLLOKOSA-N 497.408 3.011 0 40 JGAB O=C(COc1ccccc1)NCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 3459526 MXZQKLMPXHPDPF-UHFFFAOYSA-N 473.938 3.275 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccsc5c4=O)cc3)C[C@H]2C)c1 4763531 REEFUNYCGKYFNP-GOSISDBHSA-N 474.586 3.459 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8966120 NUIOFZNGBMCPBH-UHFFFAOYSA-N 482.606 3.079 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c1 9502143 AGEHSWOYPYHDIV-FQEVSTJZSA-N 469.538 3.049 0 40 JGAB O=C(CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)N[C@H]1CCS(=O)(=O)C1 9616808 HHECKFYJKFNZGL-HNNXBMFYSA-N 476.605 3.469 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 9633047 SLADWHMAGDIXRP-JOCHJYFZSA-N 496.589 3.133 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9665162 RKCJUKMUPVMPPI-GOSISDBHSA-N 456.564 3.386 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCO2 9671557 MOEJEFALNWHFCC-FYXHJSOBSA-N 456.564 3.348 0 40 JGAB CN(C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1ccccc1 9714327 QTAKUEIMWXHNKR-UHFFFAOYSA-N 457.534 3.186 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)cc1Cl 9779762 UFHSZRPIPSBFNC-UHFFFAOYSA-N 467.906 3.200 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccccc3I)n2)cc1 9844414 VNDRDIKTIRHSNU-UHFFFAOYSA-N 489.313 3.344 0 40 JGAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2ccc(Br)cc2)CC1 9907996 DHKSDOLOCWFSFH-UHFFFAOYSA-N 476.371 3.395 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Cc2ccccc2)C1=O 9909159 FUTYWMFXRXCJSA-AREMUKBSSA-N 457.486 3.412 0 40 JGAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1 9982003 BUQCFABMRZBNLY-UHFFFAOYSA-N 481.530 3.222 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1 10119410 UTFIKLLPDAHQHM-UHFFFAOYSA-N 450.516 3.405 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 10186578 PLCCOLMJRHFQNB-UHFFFAOYSA-N 467.478 3.405 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10339137 BOEXEEIUTIOKCW-UHFFFAOYSA-N 499.564 3.420 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 12507902 UXJWUFFDZVDWQV-KRWDZBQOSA-N 480.550 3.160 0 40 JGAB COc1ccccc1[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1nccn1C 12556750 XSWWLDUNHOVWPK-QHCPKHFHSA-N 482.606 3.431 0 40 JGAB COc1ccccc1-n1c(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)nnc1N1CCCCC1 12562380 RMAMLGZZUVTIPL-HNNXBMFYSA-N 460.604 3.371 0 40 JGAB C[C@H](Nc1ccc(Sc2ccc(Br)cc2)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 12597257 NLWUSWKUDGQVAW-LBPRGKRZSA-N 489.395 3.263 0 40 JGAB COc1ccccc1CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 12601782 OPNKYDRSWDYECT-UHFFFAOYSA-N 470.595 3.006 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C 12624246 TYVBPWCKGXSIHB-LJQANCHMSA-N 478.611 3.078 0 40 JGAB CCc1cc2c(COC(=O)[C@@H](C)NC(=O)/C=C/c3ccc(OC)cc3)cc(=O)oc2cc1O 12679364 SFTJXVNTCSEVQU-JOZWUWCOSA-N 451.475 3.331 0 40 JGAB C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 12687733 QUASTRHRUYHRLW-SFHVURJKSA-N 462.516 3.309 0 40 JGAB C[C@@H](O)Cn1c(S[C@H](C)C(=O)NCc2ccccc2)nc2ccc(Br)cc2c1=O 12816253 HADVFSXIXHFCFR-ZIAGYGMSSA-N 476.396 3.337 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 12818810 COPRIPVMADHMCG-XMMPIXPASA-N 472.545 3.424 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12868987 AHGJYUZTYYJIRP-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)cc2)C[C@@H](C)O1 12912245 UDGYPYXTRPCBFP-MRUHUIDDSA-N 498.020 3.310 0 40 JGAB O=C(CNC(=O)c1ccc(F)cc1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 12937762 FZJOLQGYPIFRRC-BOPFTXTBSA-N 461.902 3.062 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 13163288 QHMOVGCCGNURNX-MQNRADLISA-N 483.521 3.008 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500411 GCSVYKWFLKEFMJ-URXFXBBRSA-N 496.612 3.073 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ccccc2OC)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714290 AXVHHXGUVHVRLC-LJQANCHMSA-N 466.003 3.242 0 40 JGAB Cc1nc(COc2ccc(C(=O)OCC(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)cc2)no1 14903139 FQMAGRITKGBBSH-XMMPIXPASA-N 481.505 3.399 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1-c1ccc(F)cc1 15323913 FASQLQPKWHEYGA-UHFFFAOYSA-N 474.583 3.188 0 40 JGAB O=S(=O)(Cc1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 15987580 XHIHHADTIZRVGR-UHFFFAOYSA-N 498.996 3.338 0 40 JGAB Cc1cc(C)c(OC[C@H](O)CN2CCN(C[C@@H](O)COc3c(C)cc(C)cc3C)CC2)c(C)c1 19901103 PSNGIWQZLACPQE-CLJLJLNGSA-N 470.654 3.334 0 40 JGAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccccc1C(F)(F)F 22966150 ABJXLQWIGRAAKJ-KRWDZBQOSA-N 469.529 3.059 0 40 JGAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCCN1CCOCC1 25820035 PBJKNMJHIDDQFY-UHFFFAOYSA-N 452.338 3.073 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)N(C)C)CC2)c1C 29690940 RSCAWSHLICHDFL-OAQYLSRUSA-N 461.628 3.333 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cc2)cc1 31980048 QQKZECSADJAFPL-UHFFFAOYSA-N 487.559 3.314 0 40 JGAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21)NCc1ccc2c(c1)OCO2 32615503 LSMXISXCVZHFBX-UHFFFAOYSA-N 495.586 3.227 0 40 JGAB O=C(c1cnn(Cc2ccccc2Cl)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 32843432 ZRJRIQHATDBXCJ-UHFFFAOYSA-N 476.961 3.261 0 40 JGAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C1CCCCC1 34914473 QGEHPNZHCLGMBC-UHFFFAOYSA-N 456.564 3.386 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)cc1 35266931 AICGQKVILXZOOZ-UKILVPOCSA-N 470.529 3.126 0 40 JGAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 35380442 APICAHDJOPPMHP-HXUWFJFHSA-N 481.593 3.426 0 40 JGAB COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1 35447106 OQNJEAFZGBYTIC-UHFFFAOYSA-N 494.552 3.315 0 40 JGAB COc1ccc(C(=O)NCc2ccc(CN3C(=O)NC(C)(C)C3=O)cc2)cc1Br 36392869 RCRFCUVQTSSHOS-UHFFFAOYSA-N 460.328 3.218 0 40 JGAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)c2c(c1=O)CCCC2 46027786 HGIUUKSINPMMSC-UHFFFAOYSA-N 453.564 3.296 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCc2ccccc2C1 46550866 ZXZCFHQQMDYUNI-UHFFFAOYSA-N 463.397 3.435 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)CC1 57364755 YZKCREZSMSFYRN-QHCPKHFHSA-N 451.567 3.203 0 40 JGAB O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(NC(=O)c2cccnc2)c1 62613873 VZBUMZSLVYDHFD-UHFFFAOYSA-N 477.952 3.066 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1ccc2c(c1)CCC2 67219335 YHCNUJSLZHXSCY-UHFFFAOYSA-N 470.464 3.480 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1F 101263511 SJOKVWFTWSQYBZ-ZSSMMQHUSA-N 480.499 3.475 0 40 JGAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 102832594 XIGKJYSLCCPVPM-CALCHBBNSA-N 453.518 3.314 0 40 JGAB COc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1OC 216493075 HPOOECXROZUNRO-MRXNPFEDSA-N 462.568 3.378 0 40 JGAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222863177 YCTXEWNAKAYFSE-HXUWFJFHSA-N 491.629 3.167 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222887692 CXFAONIBCIURSJ-QHCPKHFHSA-N 479.577 3.403 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223402777 IWTITAYSBNNFEG-HSZRJFAPSA-N 494.057 3.464 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCSCc1ccccc1C 223659223 ZLHBVSUTMNWSKV-UHFFFAOYSA-N 450.626 3.236 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccc(C)c(Cl)c3)C2)cc1 224153420 USGKSPZPYIKYTF-QGZVFWFLSA-N 466.987 3.253 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224546965 MTLQMJYCDRQWQR-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224987405 LTQZFWOCCIPBSC-VQTJNVASSA-N 489.638 3.102 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCC(C)CC1 225044038 MAJPSROZBUNWRI-UHFFFAOYSA-N 475.592 3.282 0 40 JGAB O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCCCC1 225470023 PWRFFBAGMQRDAH-UHFFFAOYSA-N 453.564 3.413 0 40 JGAB C/C=C(/C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@H](O)[C@@H]1O 252463579 FHKILVGZXHQHED-XRQSYMPKSA-N 466.615 3.260 0 40 JGAB biogenic,in-vitro C[C@]1(C2CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)CN(Cc2ccccc2)C(=O)O1 257315475 VBNOQOLPUIXXFV-RUZDIDTESA-N 452.507 3.413 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3cccc(Cl)c3)c2)CC1 408561893 WOYCIFGFLVIUTL-UHFFFAOYSA-N 495.985 3.454 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408661941 WMEVFVHWAPENIU-CQSZACIVSA-N 494.331 3.067 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408667827 TUXISFLXEVRNKQ-RCQCCBJZSA-N 472.541 3.204 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 408706391 KYQJJXXVERBIOA-UHFFFAOYSA-N 475.611 3.255 0 40 JGAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccsc4)c(=O)n32)cc1 408982219 JDPAWHIYUKORBU-BUDOKORBSA-N 454.573 3.257 0 40 JGAB COc1ccc(N(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409389315 PPPMMADBNZSBSR-UHFFFAOYSA-N 450.557 3.070 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1Cl 409391361 NPNNCCXHQCXXSN-QGZVFWFLSA-N 497.013 3.125 0 40 JGAB O=C1Cn2c(cc3ccccc32)C(=O)N1CC(=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 505315026 TZUMUZZBSWRVRN-HXUWFJFHSA-N 469.501 3.428 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)ccc1OCCn1cc(C)cn1 585286643 HGGDUGNXUQNEAT-NSOVKSMOSA-N 495.620 3.273 0 40 JGAB CCC(CC)[C@H](CCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cccc(O)c2)CC1)OC 1649570240 BMCBZUNLPHYWEV-QHCPKHFHSA-N 484.645 3.388 0 40 JGAB CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 2037880230 VWRQXHYZCUKIGF-QFIPXVFZSA-N 476.503 3.115 0 40 JGAB CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n21 1818982 FYCDPTQOAZDGJW-MNJKBJKMSA-N 478.570 3.206 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 2373352 BFCVGBMIIVAXDY-UHFFFAOYSA-N 461.561 3.326 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1 4388756 GVGOTQVLXVDHNZ-UHFFFAOYSA-N 465.582 3.017 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6134280 NBHGBFZJNHSVBU-QGZVFWFLSA-N 475.596 3.025 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(F)c1 6500990 KRJIUJFYIXVHAB-SFHVURJKSA-N 456.522 3.497 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1 8791374 UQKXOZMHNISVTL-NHVFDXCNSA-N 470.573 3.447 0 40 JGAB biogenic Cc1cc2c(cc1S(=O)(=O)N1CCN(c3nc(-c4ccccc4)c(C)s3)CC1)n(C)c(=O)n2C 9410277 DZYIROPAUUEQEA-UHFFFAOYSA-N 497.646 3.128 0 40 JGAB Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 9464990 MZOFZOLRQVDRQB-UHFFFAOYSA-N 466.581 3.296 0 40 JGAB Cc1cc(N2CCN(C(=O)Cc3c(C)c4c(O)cc(O)cc4oc3=O)CC2)nc2ccccc12 9476598 OVCCKMZDEPQNTQ-UHFFFAOYSA-N 459.502 3.261 0 40 JGAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 9492389 GBRKDLPVTNGLOQ-CYBMUJFWSA-N 476.580 3.332 0 40 JGAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2)c2ccccc21)C(C)C 9519927 PNVMMSUPMWOSAO-UHFFFAOYSA-N 469.607 3.377 0 40 JGAB Cc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 9550260 ZJJVXIWZHCJIQT-SFHVURJKSA-N 450.944 3.379 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 9644429 LGTQNNSSGNKQTL-LLVKDONJSA-N 468.988 3.485 0 40 JGAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)c1 9661220 RIVGZNFDJBIWDL-UHFFFAOYSA-N 473.468 3.475 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccco1 9725689 MLFNJWUWFUZRKY-OAQYLSRUSA-N 467.547 3.044 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)n(-c2ccccc2)n1 9884574 DWSMLHILWGXFSL-FQEVSTJZSA-N 498.605 3.263 0 40 JGAB COc1ccc(Cl)cc1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 10278082 PIAGGPGTIDIYRR-UHFFFAOYSA-N 494.997 3.179 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1 12508022 BFGOSSNHLZDLKY-KRWDZBQOSA-N 454.504 3.066 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)Cn1c(C(F)(F)F)nc3ccccc31)CC2 12535412 UGSDQKYYXUPGCS-UHFFFAOYSA-N 477.439 3.200 0 40 JGAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 12798331 JBQJVDKFUMNKMO-TZIWHRDSSA-N 451.548 3.296 0 40 JGAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)NCCCN2CCOCC2)cc1OC 12932290 IJXDQRTWKXDVTM-UHFFFAOYSA-N 450.539 3.009 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)O[C@@H](C)C(=O)NCC(F)(F)F)cc2)c1 13159196 KYPZFTBUJKHDOZ-AWEZNQCLSA-N 459.442 3.295 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1 13567032 BRADRIDUPCQMQC-ZDUSSCGKSA-N 459.549 3.090 0 40 JGAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1=O 14817136 DPUYAGMWMROKJP-MOPGFXCFSA-N 485.606 3.213 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 14830509 COWXWZFUHMIRMI-GOSISDBHSA-N 455.515 3.093 0 40 JGAB COc1ccc(CCNC(=O)Cc2csc(NC(=O)c3cc(OC)cc(OC)c3)n2)cc1 15881030 HWPVLYFTNYRXGA-UHFFFAOYSA-N 455.536 3.323 0 40 JGAB biogenic Cc1c(NC(=O)CSCC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C 16022388 YVRVHBSXGVPIHF-UHFFFAOYSA-N 468.623 3.241 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)cc1 16890734 IDRLERGXNAOAQP-UHFFFAOYSA-N 486.981 3.279 0 40 JGAB COc1ccc(-c2nc(CC(=O)O[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)cs2)cc1OC 17105308 ONLPDKVOTQMSFE-AWEZNQCLSA-N 481.530 3.287 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1C 20013704 YMUMZDJUXBYLCA-AWEZNQCLSA-N 455.374 3.264 0 40 JGAB CCOC(=O)C1=NO[C@H]2COC3(CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)OC[C@H]12 20218861 FQVUCPAGJQKIMR-JSGCOSHPSA-N 463.840 3.031 0 40 JGAB COc1ccc(CCNC(=O)CCC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1OC 20722848 NUEZCGKYZZXXHT-UHFFFAOYSA-N 453.514 3.348 0 40 JGAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 20889930 CQRDOQOUQLTESK-UHFFFAOYSA-N 473.378 3.252 0 40 JGAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)c1 21596112 DMBUWXGNRLSPPX-UHFFFAOYSA-N 470.595 3.141 0 40 JGAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(N2CCOCC2)cc1 21763122 NJAVLOAIOBFJQL-UHFFFAOYSA-N 492.498 3.335 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccccc1F 22509701 HNEQAVMHVFCTNV-UHFFFAOYSA-N 464.744 3.493 0 40 JGAB COc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(C(C)=O)CC2)c1 22852500 NKPMJWKMIVBDQC-SFHVURJKSA-N 453.524 3.019 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1NC(=O)c1ccco1 23010681 PDRDXWRUBRUWDI-UHFFFAOYSA-N 462.506 3.363 0 40 JGAB COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC[C@H](C)c4ccccc4)cc3)c(=O)c2cc1OC 23126507 JCHFXPRCHRHLII-KRWDZBQOSA-N 473.529 3.289 0 40 JGAB O=C(CN1CCN(C(=O)c2ccccc2OC[C@@H]2CCCO2)CC1)Nc1ccccc1Cl 23693161 SXQLYSYAYIZCNT-SFHVURJKSA-N 457.958 3.294 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 26099512 QALKZKWXRYLJPJ-UHFFFAOYSA-N 466.607 3.458 0 40 JGAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 30965333 UQDUSGXRPGCYLQ-UHFFFAOYSA-N 466.563 3.446 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 32872060 HXVMUOGKWVVBGH-UZUQRXQVSA-N 498.605 3.043 0 40 JGAB Cc1ccccc1-c1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)c2cnn(C(C)C)c2n1 36393403 SWWDDTQYVRYTFL-UHFFFAOYSA-N 455.584 3.141 0 40 JGAB CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)nc21 38671841 QWPSFSYAVMXHHL-RISCZKNCSA-N 478.368 3.490 0 40 JGAB Cc1ccc([C@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2S(C)(=O)=O)o1 46085446 GJYHPVPQMNRBBK-HXUWFJFHSA-N 459.549 3.500 0 40 JGAB CC[C@H](C(=O)N1CCN(C(=O)Oc2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 48235531 VNKWPQVONQIQET-LJQANCHMSA-N 454.918 3.288 0 40 JGAB Cc1cc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)ccc1Br 48986104 ASGLGWUJDBNZPY-UHFFFAOYSA-N 494.349 3.136 0 40 JGAB Cc1cc(CN2CCC(CNC(=O)C(=O)Nc3cccc(N4CCCCC4=O)c3)CC2)c(C)o1 49522538 OURVBQHINZQSCS-UHFFFAOYSA-N 466.582 3.380 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414981 XOIDFUKEJDMXLX-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB COc1cc(NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)cc(OC)c1 57486464 WUPZPJUIUZMHJX-UHFFFAOYSA-N 453.886 3.200 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3sccc32)cc1 67218048 UVCKTQMBHRVOPH-UHFFFAOYSA-N 468.922 3.464 0 40 JGAB COC(=O)CC1CCN(C(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)CC1 70666279 XPFAFNMJASDHJI-UHFFFAOYSA-N 457.523 3.386 0 40 JGAB biogenic Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)[C@H]2CC(=O)N(c4ccc(Cl)cc4)C2)CC3)no1 77196453 CSIYSCFDLHEFDT-ZDUSSCGKSA-N 485.953 3.283 0 40 JGAB COc1ccccc1Cn1c(=O)[nH]c2cc(-c3nc(-c4ccc(OC)c(OC)c4)no3)ccc2c1=O 85601922 WVRSUYMYZOTQIV-UHFFFAOYSA-N 486.484 3.481 0 40 JGAB CC(C)(C)OC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C 88265334 LLEPKFITUHEOIF-YMQHIKHWSA-N 463.663 3.394 0 40 JGAB O=S(=O)(c1ccc2c(c1)N(Cc1ccc(OC(F)F)cc1)[C@H]1CCCN21)N1CCOCC1 89787723 IZEPIFPHMZSWHZ-NRFANRHFSA-N 465.522 3.255 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O 89914294 KPTDLTNGPYVTFN-NRFANRHFSA-N 451.857 3.367 0 40 JGAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)CC1 100775986 YROHGOFLPLIONP-ZGXWSNOMSA-N 483.650 3.464 0 40 JGAB O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)sc2c1CCCC2 102646927 QNIOXNSYJPDZRM-QXGSTGNESA-N 451.548 3.413 0 40 JGAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 107911078 CUUDDYJYZARBLG-IBGZPJMESA-N 483.594 3.118 0 40 JGAB CCCNS(=O)(=O)c1cc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)ccc1OC 222923437 RFFQJOHODLFCLW-UHFFFAOYSA-N 476.986 3.427 0 40 JGAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223399787 OOADFPWQOFPRBG-JOCHJYFZSA-N 480.030 3.218 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223676923 LBFFZCFNUBKSOT-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)c1 224276886 BLJDPONCRJOLPV-UHFFFAOYSA-N 483.594 3.401 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)n1 225475507 MUZWDTFILHRWFA-UHFFFAOYSA-N 454.552 3.104 0 40 JGAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CC3)c2ccccc2O1 225860850 LWOMYMHMNOROMV-RUZDIDTESA-N 479.536 3.324 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1OC 226056768 AESGQDMPXZXYIS-UHFFFAOYSA-N 461.565 3.395 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260857349 GZKRWRIGFKFVBJ-GOSISDBHSA-N 480.030 3.356 0 40 JGAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260901715 NDAPIMNFFYUCAE-WMZOPIPTSA-N 452.960 3.149 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408654639 GGPIEICZJOCXPW-RFVJQGCGSA-N 474.513 3.355 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408773713 IVVKNISFGJTQHO-CVGPFBNFSA-N 496.560 3.345 0 40 JGAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409361506 SFNVCWZMCMVMPA-UHFFFAOYSA-N 467.551 3.054 0 40 JGAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)C2)c1 515553206 XFNHYQCSBCUWNX-NHCUHLMSSA-N 490.604 3.378 0 40 JGAB COC(=O)[C@]1(C)O[C@@H]2OC(=O)[C@@H]3[C@@H]2[C@](C)(C[C@H]2C(C)=C4CC(=O)OC(C)(C)C4=CC[C@@]23C)C1=O 1772592122 ZZHZJRNCLIOQGM-KVHRHTPPSA-N 472.534 3.037 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3)CC2)cc1 654574 MPJYLWKKAMOQQC-UHFFFAOYSA-N 493.629 3.277 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 879987 UCDPMPHSSYEKTM-UHFFFAOYSA-N 452.580 3.068 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21 2353066 PRRWLDXLXLNPFY-FVJVTNMWSA-N 480.362 3.497 0 40 JGAB O=C(COC(=O)CNC(=O)c1ccccc1)Nc1nc(-c2cccc(Br)c2)cs1 2638200 CWFFISHXPPKUBW-UHFFFAOYSA-N 474.336 3.484 0 40 JGAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2654417 WTIJHWAWZKUIIR-UHFFFAOYSA-N 456.520 3.424 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 6843617 URWTUKKVYISQOE-HXUWFJFHSA-N 481.578 3.427 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)n2CC)cc1 6878469 NEGBQAWJUSINBY-UHFFFAOYSA-N 494.668 3.491 0 40 JGAB CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccs1 8677156 JQGGJWOZKVGIAX-NRFANRHFSA-N 491.635 3.121 0 40 JGAB CCOc1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)cc(Br)c1OCC(=O)O 8854961 QEXXFWNUCWJQKH-SXGWCWSVSA-N 489.347 3.390 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)c3cccc(OCc4c(C)noc4C)c3)CC2)n1 8855712 PMLVXBIVRGITND-UHFFFAOYSA-N 454.552 3.162 0 40 JGAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 8970222 DPWAJXDWGSQAJN-NZQNYPKQSA-N 472.328 3.433 0 40 JGAB C[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9023026 UZCRMGKGKGZKJW-CYBMUJFWSA-N 492.460 3.063 0 40 JGAB Cc1cccc(C)c1NC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O 9128486 ATABLDZRWHEIEM-UHFFFAOYSA-N 459.550 3.320 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4nnc(C(C)C)s4)CC3)CC2=O)cc1 9191067 KVSZMTDJMIDEFO-KRWDZBQOSA-N 455.584 3.200 0 40 JGAB Cc1cc(C(=O)COc2nc3ccccc3nc2N2CCOCC2)c(C)n1C[C@@H]1CCCO1 9216759 OBKLONCCDACQGJ-IBGZPJMESA-N 450.539 3.325 0 40 JGAB O=C(CCc1cnn(-c2ccccc2)c1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9216939 LLMMUTAJBDBFMN-UHFFFAOYSA-N 465.513 3.332 0 40 JGAB NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1 9231920 QONGHPGSUCHQKK-LLVKDONJSA-N 455.820 3.215 0 40 JGAB CCn1c(SCC(=O)Nc2nncs2)nnc1[C@H](C)NC(=O)c1ccccc1Br 9289755 DOMZOWJDIVVQNX-JTQLQIEISA-N 496.416 3.134 0 40 JGAB Cc1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9464575 XSINYABGXLZXJQ-UHFFFAOYSA-N 471.608 3.481 0 40 JGAB Cc1ccccc1CNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 9515589 SRSBIXLIPIHZPW-FQEVSTJZSA-N 450.564 3.347 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCCOc2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9544815 LIHLSXGKYKQZDY-HSZRJFAPSA-N 468.506 3.269 0 40 JGAB CCc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 9579812 DSWDRXCMUGDYIL-HXUWFJFHSA-N 470.620 3.342 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1C 9744527 KBRAKQWQGSUOQS-FQEVSTJZSA-N 461.559 3.131 0 40 JGAB CCOC(=O)c1c(NC(=O)C[C@H]2CCS(=O)(=O)C2)sc(C(=O)Nc2ccccc2OC)c1C 9763847 SJXYMANRTCXPPS-CQSZACIVSA-N 494.591 3.257 0 40 JGAB COc1cc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)C(C)C)c3)o2)cc(OC)c1OC 10253393 ZPAFVCKWAJRNAF-UHFFFAOYSA-N 461.496 3.197 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cccc(Cl)c1 11665944 VWOBOUPUSKNFDR-UHFFFAOYSA-N 479.947 3.375 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3cc(Cl)ccc3F)cc2)C[C@@H](C)O1 11723950 XKITUTFTFZUCSQ-ZIAGYGMSSA-N 455.939 3.328 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12480003 OWOKWEAENQIYSR-SQJMNOBHSA-N 461.566 3.239 0 40 JGAB CCOC(=O)c1cc(NC(=O)CSc2nncn2-c2ccc(OC)cc2)cc(C(=O)OCC)c1 12542802 OVWNJOUQTVLVQE-UHFFFAOYSA-N 484.534 3.360 0 40 JGAB CCCc1cc(O)nc(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CCC)n1 12548179 WJFPTGWGCDGXLP-UHFFFAOYSA-N 491.639 3.208 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 12557044 XDMQYZXCKPDDJI-UHFFFAOYSA-N 479.624 3.190 0 40 JGAB 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COc1cc(C)cc2oc(=O)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(C)c12 22933392 FGJHTJDLCXLSEE-UHFFFAOYSA-N 455.599 3.027 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1cccnc1-n1cccn1 25009855 KEFOMMKPLZGDMV-UHFFFAOYSA-N 451.483 3.388 0 40 JGAB CC(C)Cn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccco1 27576426 ZLLJRAUQXQAALC-UHFFFAOYSA-N 469.611 3.435 0 40 JGAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1)C12CC3CC(CC(C3)C1)C2 28632025 DTZFANCPRLJWAN-JRZJSHIUSA-N 462.660 3.240 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cc(Cl)ccc1Cl 30857348 YIIAPUGGSQQZBV-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4cnccn4)[C@@H](C)[C@@H]3[C@H]2O)CC1 30884004 AOVBWVQZAXZXIZ-WMRYYIFGSA-N 456.631 3.293 0 40 JGAB biogenic,in-vitro COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 33740239 PXGZVPMVPOOSDR-UHFFFAOYSA-N 453.568 3.144 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3ccccc3Cc3ccccc3)nc2)CC1 35355081 PXUTUYFVCQMILJ-UHFFFAOYSA-N 496.658 3.339 0 40 JGAB 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3.465 0 40 JGAB O=C(CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@H]2C1=O)Nc1ccc(Cl)cc1 101262694 SBGLIQTXHWBQOE-MVMUOHDXSA-N 487.990 3.227 0 40 JGAB C[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)N1CCOCC1 103450664 JGWQELSUJNJYBX-CDNPAEQRSA-N 470.319 3.200 0 40 JGAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 105058904 SDGADLUHOWRPOI-CQSZACIVSA-N 461.312 3.301 0 40 JGAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Cl 107937435 ZSKUCBGOJNWRSL-RIYZIHGNSA-N 473.334 3.204 0 40 JGAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222849303 NRLSPCLNOVZBMX-GOSISDBHSA-N 478.420 3.402 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2cccnc2)cc1 222961159 JSSXCVSIYZHUCE-LJQANCHMSA-N 477.561 3.384 0 40 JGAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223998939 KCIWFEAXPQMMHC-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224388096 BYNJGYZPVIISDE-QFIPXVFZSA-N 477.602 3.170 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224755808 KLOCZRHGRJFYSN-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)n1 225402052 KIWJCLFGKDLAJG-CQSZACIVSA-N 464.494 3.136 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502149 LYLDBCJRYLUIOO-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C(=O)N1c1ccc(F)cc1 247703671 BRBRZCNNNUKVTD-ZJZGAYNASA-N 479.471 3.301 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 260798337 RYYQDUZZGCABEY-CYBMUJFWSA-N 460.474 3.194 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)c2ccccc2O1 260825437 GCVSGMMFOKSTQC-XDHUDOTRSA-N 492.553 3.407 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)CC1 408562020 XAZSKTJSTNOVGA-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408620402 JLFUSZYNZTWLOK-QGZVFWFLSA-N 466.003 3.063 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)no1 408657402 JWSBXRVHYIGBPN-SFHVURJKSA-N 463.490 3.927 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408668745 VJWYZMRFWPVQGH-IAEISPRFSA-N 465.333 3.307 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)ccc1Cl 408705225 ZVXDZEBCLGDZRU-UHFFFAOYSA-N 468.915 3.040 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408778041 PDAGZEFVCJRJOI-WLJFKGHSSA-N 466.534 3.254 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1C 409207649 ZIPXNSREIOSIGF-RCCKNPSSSA-N 451.548 3.389 0 40 JGAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCN3CCCC3)c2)C1 585280563 POTAOVSASMVNGJ-VWLOTQADSA-N 461.002 3.457 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382384 PXFZEYALLZDMLY-LUGTWXOSSA-N 453.970 3.399 0 40 JGAB biogenic,in-vitro O=C(COc1ccc(F)c(Cl)c1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554944 SEIICPHFKJFDCE-VWLOTQADSA-N 490.959 3.377 0 40 JGAB Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccccc2)n3C)c(=O)c2ccccc12 2342586 JDYRUHUVYMWTSO-UHFFFAOYSA-N 494.555 3.203 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1 3294746 PBXCWFMYZSARQP-UHFFFAOYSA-N 451.961 3.253 0 40 JGAB O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 4388517 CJAAXOOTFVSSKN-URXFXBBRSA-N 485.556 3.346 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 8582807 CNYFKFTZWGUOGR-NRFANRHFSA-N 452.559 3.282 0 40 JGAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2Cl)CC1 8831693 MLEMCZABRIIDRX-UHFFFAOYSA-N 460.987 3.209 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8861326 POGVYRMZPHZESG-UHFFFAOYSA-N 479.971 3.300 0 40 JGAB Cc1oc2cc(O[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9336601 IADOVLPIRZMDOV-SJORKVTESA-N 471.531 3.307 0 40 JGAB COc1cc([C@@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O 9348738 WIYPGRJYHRKLRS-QHCPKHFHSA-N 497.935 3.202 0 40 JGAB CCCCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9465568 NABYJGPNALXVEC-UHFFFAOYSA-N 454.596 3.053 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H]4CCS(=O)(=O)c5ccccc54)c(=O)c23)cc1 9544363 JQUQBRIEBQXOBC-LJQANCHMSA-N 479.583 3.468 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)cc1 9599968 NEOYDRPTRRSEDB-UHFFFAOYSA-N 472.504 3.037 0 40 JGAB CCCCn1c(N)c(N(CCC)C(=O)CCCSCC(=O)c2cc(C)n(C)c2C)c(=O)[nH]c1=O 9613309 VOAAODGUHPTISQ-UHFFFAOYSA-N 491.658 3.014 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4cc5c(cc4C(C)=O)OCO5)C3=O)ccc2c1 9645900 DGEBWEDIMZSLJJ-SANMLTNESA-N 489.484 3.185 0 40 JGAB COc1ccccc1CNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 9669911 MUDRUVAUSDJGCF-OAQYLSRUSA-N 480.590 3.438 0 40 JGAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 9703481 PQSXXRFSWXARHH-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB Cc1ccc(=O)n([C@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(c3ccccc3F)CC2)c1 9849725 HZCNZFZADNZQKX-HSZRJFAPSA-N 451.473 3.208 0 40 JGAB CCOc1ccc(NC(=O)CCN2C(=O)CSc3ccccc32)cc1S(=O)(=O)N1CCCC1 9876785 TWUCDTLUAYADKF-UHFFFAOYSA-N 489.619 3.337 0 40 JGAB Cc1c(O)ccc2c(COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc12 10609175 IWJXCMUZPAIJAV-UHFFFAOYSA-N 463.533 3.013 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)cc2)n1 11914313 HBYWFQPAIZIKDK-UHFFFAOYSA-N 496.936 3.037 0 40 JGAB CN(CC(=O)Nc1ccc(I)cc1)Cc1ccccc1N1CCOCC1 12516976 RJFPWGNFIRBPRN-UHFFFAOYSA-N 465.335 3.198 0 40 JGAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3ccccc3)N12 12603134 KQCWCVYHTCJRMO-IODBPXAYSA-N 460.578 3.238 0 40 JGAB biogenic,in-vitro O=C(NC1CCCCC1)C(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NCc1ccco1)c1cccs1 12641371 QAJQVKWLCJKQOQ-PZJWPPBQSA-N 473.595 3.155 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)Cc3ccc(OCc4c(C)noc4C)cc3)CC2)n1 12697505 PWFOMUGEJOMXFG-UHFFFAOYSA-N 468.579 3.091 0 40 JGAB CCOCCCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nc2sc(C)c(C)c2c1=O 12776028 ZGGXQHCPDJWWEU-CYBMUJFWSA-N 494.639 3.112 0 40 JGAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2 12888257 AFQIFXICWAUXAX-BKSPAHHJSA-N 495.601 3.221 0 40 JGAB biogenic CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12986540 BGJSPFGWNXWANB-UHFFFAOYSA-N 469.485 3.128 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 13117759 BYDDZYLSMISUBQ-UHFFFAOYSA-N 494.481 3.061 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCCC1 13581654 WJKLPILAUFYMIK-UHFFFAOYSA-N 471.623 3.218 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccc(C)cc1 13670450 KLOAACXTXGHYAT-UHFFFAOYSA-N 459.612 3.109 0 40 JGAB CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 14093021 SANHNXQNGFHKDY-HDICACEKSA-N 489.594 3.102 0 40 JGAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(C(=O)c2ccccc2)cc1 14109334 SAHKOOGNPHDYCA-UHFFFAOYSA-N 468.506 3.330 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 14128843 ZEBQYUJWSYKEAU-DLBZAZTESA-N 469.529 3.278 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 14933468 NIIRJONTYRSLTJ-UHFFFAOYSA-N 480.521 3.064 0 40 JGAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 15096166 CFPVSAIJDGCOOJ-HNNXBMFYSA-N 497.499 3.054 0 40 JGAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(Cl)cc1 17965759 YGTLPXTZXMSJTM-IBGZPJMESA-N 463.987 3.054 0 40 JGAB O=C(Oc1ccc(C2SCCS2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 18120206 QZVZEMXJMQHWNI-UHFFFAOYSA-N 451.591 3.405 0 40 JGAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 20588857 UGTZTAZNIVATBA-UHFFFAOYSA-N 496.564 3.458 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)N[C@@H](C)c1ccc(F)cc1F 22615014 RWZYWPSAJKGBNW-HNNXBMFYSA-N 492.500 3.379 0 40 JGAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1OC 22626613 OLOJYDFFDMTABF-SFHVURJKSA-N 460.556 3.140 0 40 JGAB CCc1sc(-c2nnc(CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)o2)cc1C 22789957 ZMLKIXFWGLDBOE-UHFFFAOYSA-N 456.597 3.056 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C 23683348 AJYDRFYRWQQZOI-BUHFOSPRSA-N 457.534 3.414 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(Cc2ccccc2)CC1 23865624 VRUZYBMWXVGYOY-UHFFFAOYSA-N 462.015 3.473 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1 23873268 LMMMLEIVJKINHW-VWLOTQADSA-N 485.650 3.443 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)CC1 24864144 NACTXEFHXYIIAM-INIZCTEOSA-N 451.976 3.072 0 40 JGAB COc1cccc(-c2nnc(S[C@@H](C)c3nc(N)nc(N(C)C)n3)n2Cc2ccco2)c1 24986119 BROXNBVRYHBTER-ZDUSSCGKSA-N 452.544 3.282 0 40 JGAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24991982 YBNHIFYROLIRMB-HNNXBMFYSA-N 470.371 3.086 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)c3sccc3S(=O)(=O)N3CCCC3)CC2)c(OC)c1 25324477 QHJREMHACGCJNX-UHFFFAOYSA-N 492.619 3.488 0 40 JGAB COC(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 27311194 LLDDDXXWKPAWFH-UHFFFAOYSA-N 452.429 3.228 0 40 JGAB Cc1cc(C(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 29191756 XZGULMDJLJQYNI-LJQANCHMSA-N 498.571 3.273 0 40 JGAB COC(=O)/C=C/c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(OC)c1 31808561 BLOAKDRHQFLKPI-XBXARRHUSA-N 476.411 3.498 0 40 JGAB CN1CCC(N2CCN(C(=O)COc3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2)CC1 32579075 GUMRCWKVDHWHRA-UHFFFAOYSA-N 461.566 3.021 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@@H](c3ccco3)N3CCCCC3)C2)cc1 35269001 AWYLUUOBTCANIR-KNQAVFIVSA-N 475.611 3.032 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1S(=O)(=O)N1CCOCC1 44900301 YHVLDXUMNIYRDH-GOSISDBHSA-N 462.568 3.047 0 40 JGAB Cc1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)cc1 67262450 LPLASVYATRJVRH-UHFFFAOYSA-N 459.525 3.349 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(-c4ccccc4)cn23)n(C)c1=O 96306411 BNOWHRRZVQTSEI-UHFFFAOYSA-N 463.925 3.496 0 40 JGAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31 100902064 MATJXMNZTLPUPO-AQMHEWJTSA-N 490.990 3.038 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 101657355 KAOGJZAMLRBDLW-SFTDATJTSA-N 469.563 3.016 0 40 JGAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 113482241 ICQFDQPSUFREQE-CHWSQXEVSA-N 479.425 3.082 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222760811 UWALHEYDCZTNTR-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223450841 BXOGOPOAZWTZFT-JOCHJYFZSA-N 489.638 3.138 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cccc(C(F)(F)F)c1 223661353 XIWKAFUQQAMUGP-UHFFFAOYSA-N 450.866 3.320 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224131934 IVDVXJVJVDFDMJ-JOCHJYFZSA-N 495.592 3.455 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1Cl 224173867 FORJXACINZZMGG-UHFFFAOYSA-N 454.976 3.397 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224752751 WBOAFPXYKUCTPB-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225035133 DHLNFONPSMQVII-UHFFFAOYSA-N 482.927 3.040 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)s2)cc1 225330184 DYEZBCQEJNJJOV-AWEZNQCLSA-N 464.594 3.315 0 40 JGAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225898655 DQSDEIIFKQCZHS-BGYRXZFFSA-N 483.686 3.218 0 40 JGAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)SC[C@@H]2N1 257198639 FEXNMOZXUCJPAI-VTRIMDARSA-N 458.672 3.134 0 40 JGAB COc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4nc(C)c(C)s4)C[C@H]32)c1OC 257276532 NUDUHRMZLKZEFL-PKOBYXMFSA-N 472.611 3.342 0 40 JGAB Cc1c(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2cccc(F)c2)cccc1N1CCOCC1 257333439 YBOQBEMXEOCWFP-HSZRJFAPSA-N 465.569 3.497 0 40 JGAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 260380218 MFLDILZCJIPQDY-AKFKNWHVSA-N 463.688 3.145 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260730588 JXWLUQAWQZDGFK-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 260902590 SQIHAVMQBQPZOO-LJQANCHMSA-N 459.612 3.152 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccc2c(c1)OCO2 408597723 XNDRLAUWHSUPSA-UHFFFAOYSA-N 452.916 3.307 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCC2 408618383 KBXKVKSKEWCZDP-LLVKDONJSA-N 456.973 3.470 0 40 JGAB O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N[C@H]1CCCc2ccccc21 585148582 AHVXCOYZZSQYCX-PWRODBHTSA-N 455.605 3.103 0 40 JGAB COc1ccc(OC)c([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1 1376267 VFXVWQQZGBJGAV-VWLOTQADSA-N 489.532 3.090 0 40 JGAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2129308 KNPWQDOOEQHNJO-PSLXWICFSA-N 490.512 3.438 0 40 JGAB biogenic COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Oc5ccccc5)c4)sc3nc2=O)cc1 2249061 GKMUQVCTCKYVSL-KQWNVCNZSA-N 469.522 3.451 0 40 JGAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccc(Cl)c(Cl)c1 2395142 YKTWLOOSEGEZIL-UHFFFAOYSA-N 459.376 3.188 0 40 JGAB Cc1c(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)n(-c2ccccc2)n1C 3216635 CZVQMFCBWXIOTJ-UHFFFAOYSA-N 473.510 3.114 0 40 JGAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 3294726 DCJQVQUVABWYLB-UHFFFAOYSA-N 474.590 3.303 0 40 JGAB Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1C 3547500 SBVUTBBXIGZQTG-UHFFFAOYSA-N 456.486 3.234 0 40 JGAB CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(OC)cc3)[C@H](O)CC[C@@H]2[C@]1(C)CO 4236693 NVGZRJXKLDCTIQ-PIKPVMJISA-N 490.641 3.392 0 40 JGAB biogenic,in-vitro O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccn2)CC1 8686030 AMCTWTPMEZKMMF-UHFFFAOYSA-N 463.003 3.262 0 40 JGAB CCCNC(=O)[C@@H](C)NC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8753743 BKNKVEVNFRFETM-ZIAGYGMSSA-N 458.609 3.304 0 40 JGAB O=C(/C=C/c1ccc(Br)s1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8938895 MEEPZOYXHKZYKE-ZZXKWVIFSA-N 475.361 3.323 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)c1C 9191199 YSJJSDXSPJQZDS-IBGZPJMESA-N 455.580 3.470 0 40 JGAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 9258713 WGKQKTFQECJIMW-KRWDZBQOSA-N 474.517 3.487 0 40 JGAB O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1cccs1 9373220 GDBPYXAKCFFEJP-OAQYLSRUSA-N 486.571 3.306 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)CC1 9404796 FHKKCZXOKYPODB-UHFFFAOYSA-N 488.591 3.320 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl 9469685 VPDIETGYOPBUFI-UHFFFAOYSA-N 493.029 3.339 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nc2cc(S(N)(=O)=O)ccc21 9669988 UVWKTPKYXXBVBU-AWEZNQCLSA-N 464.613 3.304 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 9699455 UXGNFHPUDJAQEV-UHFFFAOYSA-N 464.547 3.019 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9779570 AKFNVGFOPHSUTF-HFJWLAOPSA-N 464.566 3.441 0 40 JGAB O=C(Nc1cccc2ncccc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9884296 MMIJFSVCDCKBFJ-UHFFFAOYSA-N 453.520 3.045 0 40 JGAB Cc1ccc([C@H](NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)c2cccs2)cc1 9897248 FBMLRLBFDHZYBO-QFIPXVFZSA-N 452.580 3.123 0 40 JGAB COc1ccccc1-c1cc(COC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)on1 11215143 GUBZSFUAJZQTRN-KRWDZBQOSA-N 472.519 3.165 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccccc1 11964220 GHGQKJJJLXVCQA-QFIPXVFZSA-N 465.579 3.120 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473530 IEYJESMEPGABPY-FQEVSTJZSA-N 481.553 3.410 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C)C(=O)NCCC(C)C)n2)cc1 12479257 QCYBQGAFZLGSFF-GOSISDBHSA-N 452.534 3.372 0 40 JGAB CCCCCn1nc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O 12566685 RLZDINVKUZJYGL-INIZCTEOSA-N 465.506 3.177 0 40 JGAB Cc1ccc(N(CCC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 12854653 LHBRNEZCRJSTOZ-UHFFFAOYSA-N 497.539 3.323 0 40 JGAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1)Nc1cccc(F)c1 12916519 NKMCKTJFMAZMBX-UHFFFAOYSA-N 476.346 3.334 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C1=O 12974000 YPYAUTFMMJYYFH-SHACYNPGSA-N 469.563 3.455 0 40 JGAB CCOc1cccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)c(=O)oc12 13095189 QDLUOBNKJZNNHV-UHFFFAOYSA-N 496.585 3.217 0 40 JGAB O=S(=O)(c1ccc(Cl)c(NC2=NN=C(c3ccc(F)cc3)CS2)c1)N1CCOCC1 13112352 LERWKNIMQWZBIS-UHFFFAOYSA-N 468.963 3.419 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 13149565 AQPXQVHQOIUSFS-JLHYYAGUSA-N 454.504 3.262 0 40 JGAB CCOc1ccc(NC(=O)C[C@](C)(C(=O)O)c2ccccc2)cc1S(=O)(=O)N1CCCC1 13249219 YWJMCCRCESMBBQ-QHCPKHFHSA-N 460.552 3.241 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 13501535 KXDTUJWBDQCCOR-RUZDIDTESA-N 478.549 3.234 0 40 JGAB O=C1C[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1CCc1c[nH]c2ccc(F)cc12 13944825 CVVGNKVUZILZNZ-GOSISDBHSA-N 452.505 3.186 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(SCc2cscn2)cc1)[C@H]1CCS(=O)(=O)C1 14246954 KPIYJFWNAHYPNV-PBHICJAKSA-N 468.622 3.016 0 40 JGAB COc1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1Cl 14673139 MLGGDVADFMRYGU-UHFFFAOYSA-N 479.942 3.070 0 40 JGAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 15981263 KHIDBRFQCJPUTI-UHFFFAOYSA-N 464.488 3.008 0 40 JGAB CCOc1ccccc1-n1nnc2c(=O)n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)cnc21 16843384 MYUVXYQZVURYTD-UHFFFAOYSA-N 483.410 3.493 0 40 JGAB COc1ccc(C=O)cc1Cn1c(=O)n(-c2ccc(CC(=O)NCC(C)C)cc2)c(=O)c2ccccc21 17113263 IVBIFGOCLRBYQB-UHFFFAOYSA-N 499.567 3.337 0 40 JGAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 17822607 OIBYEMPCLSAQQG-AWEZNQCLSA-N 470.378 3.149 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1nc2ccccc2c(=O)[nH]1 17861719 XHNQEKPUYIKGBI-UHFFFAOYSA-N 457.328 3.024 0 40 JGAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)o2)cc1 18356727 VDGGDWWRUJZWBK-OAHLLOKOSA-N 487.534 3.456 0 40 JGAB O[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(c2ccc(F)cc2)CC1 19938633 SHIQYQVHPFKGLA-HXUWFJFHSA-N 453.352 3.167 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005767 OIZMOEFPQXYDFT-MBSDFSHPSA-N 498.601 3.479 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc3cccnc23)[C@@H](C)CN1S(=O)(=O)c1cccc2cccnc12 20572319 QXJVNUHJTNKAQJ-ROUUACIJSA-N 496.614 3.255 0 40 JGAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCCCn1ccnc1 21176739 WFIJLKUYBTVDDQ-UHFFFAOYSA-N 475.368 3.028 0 40 JGAB Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc(Nc2ccc(Cl)cc2)n1 23039200 PNVZRSZINBLZEM-UHFFFAOYSA-N 494.408 3.011 0 40 JGAB Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc(C)n2)n1 23144467 RDWGHHLRRIVITD-UHFFFAOYSA-N 480.516 3.117 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCN(Cc2cccs2)CC1 23866174 YHOAVPZVQILYSJ-UHFFFAOYSA-N 486.034 3.286 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 25901780 QGRLBVWZCYOCBQ-GOSISDBHSA-N 475.542 3.464 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccc(OC)cc2)cc1 26963156 QTANIPNYZGBLGL-UHFFFAOYSA-N 451.475 3.495 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN3CCOCC3)nn1-c1ccc(Cl)cc1)C2 31810652 VHACAVKFGNLHLR-UHFFFAOYSA-N 482.968 3.176 0 40 JGAB O=C(Nc1ccc(Cl)cc1)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996180 JPWLJEMNMMQIQB-UHFFFAOYSA-N 456.915 3.419 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc3n(CCC(=O)NC(C)C)c(=O)c4ccccc4n23)cc1 33292004 SIUFTBJNDSJVLW-UHFFFAOYSA-N 492.605 3.252 0 40 JGAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccccc4F)CC3)nc2s1 41077379 CWSAWMRZTHWRAX-UHFFFAOYSA-N 463.538 3.224 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NCc1ccccc1Br 44839714 KRVKWUJPGDWQEG-UHFFFAOYSA-N 492.373 3.485 0 40 JGAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)COc1ccc(CC(N)=O)cc1 48368436 OAHZQEYECQHDPB-UHFFFAOYSA-N 452.338 3.277 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1cccc2ccccc12 56952869 IBSMNOAPDKSDRO-UHFFFAOYSA-N 498.562 3.086 0 40 JGAB CCn1c(=O)[nH]c(=O)c2c(C(=O)NCc3ccccc3OCc3ccccc3)cc(C3CC3)nc21 70014363 KGQVKSWFUSRAND-UHFFFAOYSA-N 470.529 3.491 0 40 JGAB C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72326241 XFIUNRVUFRRWGB-SREHDYERSA-N 477.686 3.223 0 40 JGAB biogenic CC(C)N(C(=O)Cn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C\C(=O)C(C)(C)C)C(C)C 95540967 CZFZMPDXXRDARL-TYGDXWFBSA-N 494.604 3.381 0 40 JGAB O=C(O)CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 96111760 PTZWAPYGMVPNOK-WMZOPIPTSA-N 478.423 3.345 0 40 JGAB biogenic,in-vitro CSc1cccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c1 96544294 BNJQKZDJELTZGU-JJLFXSABSA-N 482.587 3.009 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 101164285 MZCGYZQCAWTAOA-INIZCTEOSA-N 453.568 3.457 0 40 JGAB CCOC(=O)c1cc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)ccc1Cl 216488323 JNKFMCVVHATLGE-UHFFFAOYSA-N 452.916 3.124 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)c(C)c2)cc1C 222811687 HXNFVGHEMYRTDQ-UHFFFAOYSA-N 481.574 3.458 0 40 JGAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2c3ccc(Br)cc3C[C@@H]2C)c1 223015268 CAEMVZPWHSNZAX-LBPRGKRZSA-N 453.358 3.347 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 223112539 WPJQBXRRLXXTPG-FQEVSTJZSA-N 487.666 3.390 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(C)cc2)s1)c1ccc2c(c1)OCCO2 223259265 ZPNFDVPJMJDSHN-UHFFFAOYSA-N 474.564 3.080 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223788509 HAWDOYNHZWUFAY-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224824648 NBYSZEWQKKSSOX-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB COc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)c1 225528815 OSBCTEUTAZAOKN-IBGZPJMESA-N 484.578 3.113 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(OC)cc4)no3)ccc21 225736012 CPYMLHXQQNVLHS-UHFFFAOYSA-N 474.564 3.352 0 40 JGAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)C1CCC1)CC2=O 253399476 JLJXVNZJHRSNAO-PXKZMUBTSA-N 467.610 3.143 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3nccs3)CCO2)cc(C)c1Cl 257225652 FHEZXPVWKQVBQU-DEOSSOPVSA-N 494.057 3.437 0 40 JGAB CCCOc1ccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260767100 LPDRSSCPEZSXIM-MRXNPFEDSA-N 450.557 3.136 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260911791 QOYMIJOGAPZRMQ-JOCHJYFZSA-N 487.666 3.301 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Br)ccc21 408583464 ZWLFDQLBNNVXKF-UHFFFAOYSA-N 491.317 3.018 0 40 JGAB COC[C@H](C)NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408622397 OHUGLWUVJYKOKL-HNNXBMFYSA-N 470.975 3.012 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408638660 CXKBTDQZZYVVHY-ONGXBYRLSA-N 450.466 3.464 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408641105 KJWOEOQYWOWUHF-NXEUSJOTSA-N 462.477 3.320 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 408657148 GISIFECJZSDVME-AVDACDSBSA-N 478.932 3.240 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1C 408657795 PJRGPYRTYYORDY-QHCPKHFHSA-N 499.567 3.497 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672060 YUFLOQJRHVVACG-HPSDOGTCSA-N 470.831 3.036 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408866525 HVXVCTJFCGJPCC-CVGPFBNFSA-N 493.585 3.145 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 409162600 XMSFEPJNOCSHQN-QFIPXVFZSA-N 493.629 3.449 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)Cc1ccc(Cl)cc1 409393821 YIBMLKGNMJVYOS-UHFFFAOYSA-N 456.395 3.104 0 40 JGAB O=C1CCCCN1CCCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1 585280254 LAWFHYZKAVFZMF-HHHXNRCGSA-N 486.584 3.249 0 40 JGAB Cc1cnc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1 585285844 MWSAVNIMMMSOOC-HHHXNRCGSA-N 492.551 3.263 0 40 JGAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)CCc4nc(O)c5ccccc5n4)CC3)cc2NC1=O 589507318 MNELTMQFZUXRFE-OAHLLOKOSA-N 474.517 3.109 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785742 ORXQXEZVWIMUHH-IBGZPJMESA-N 453.926 3.069 0 40 JGAB COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(C)c12 2118939 PMYJPJSUEYMLBY-SFHVURJKSA-N 455.532 3.464 0 40 JGAB biogenic C[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2418480 PTETZWTURLCOCC-IUODEOHRSA-N 450.557 3.181 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2ccc3c(O[C@H](C)C(=O)OCC)cccc3c2=O)cc1 2712343 MWHMIXNNRKMZFN-MRXNPFEDSA-N 466.490 3.147 0 40 JGAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc(F)cc1 3220263 LKAZIIRDLXEZSV-UHFFFAOYSA-N 450.469 3.189 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)C3CCCCC3)CC2)c(C)c1 3424199 XBEAAZUOMNFLGC-UHFFFAOYSA-N 464.628 3.347 0 40 JGAB COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 4373171 YILMTSDMLVZQKF-XMMPIXPASA-N 479.533 3.440 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC[C@H](C)C1 6149223 BFGLMQOTXGGJHX-YCRPNKLZSA-N 452.559 3.252 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1 6577470 ZFTMTDJVTXZRTE-UHFFFAOYSA-N 453.549 3.173 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nnc(C)s1 6878498 CHMYRGUQNWMTMP-UHFFFAOYSA-N 485.517 3.389 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 8680662 GSTPVGRWESJVLV-QFIPXVFZSA-N 466.563 3.295 0 40 JGAB COc1cc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc(OC)c1OC 8691484 WFRGFZCSVQXURV-QFIPXVFZSA-N 495.454 3.090 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@H]2c2cccs2)cc1 8942811 RUSTWKHGHKWTFR-AVRDEDQJSA-N 469.563 3.462 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2C(C(=O)c3ccccc3)=NN(c3ccccc3OC)[C@H]2C1=O 9075607 ZUZQEZAJBSNUGJ-JTHBVZDNSA-N 455.470 3.321 0 40 JGAB CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 9095919 UZCHQTPQAOQCFE-FQEVSTJZSA-N 493.589 3.237 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)c1 9120739 FFEBAUPZRKIUHE-UHFFFAOYSA-N 459.549 3.004 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCOc2ccc(C)cc2)c1 9126974 ZKXDJKVGJWRODD-UHFFFAOYSA-N 475.611 3.270 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(S(=O)(=O)N2CCCCC2)c1 9138659 LBNRCOMRIZBXBJ-UHFFFAOYSA-N 484.530 3.072 0 40 JGAB CCCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9202600 ZCRWXKYOUNTBAV-HSZRJFAPSA-N 485.588 3.402 0 40 JGAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(=O)N5CCOCC5)CC4)c23)C1 9337868 GOKVILKNPCTZSG-KRWDZBQOSA-N 478.622 3.452 0 40 JGAB O=C(NCc1ccncc1)c1c(O)nc2c(Br)cc(Br)cc2c1O 9446633 DTWUFCRNLPHEDC-UHFFFAOYSA-N 453.090 3.496 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCc1ccccc1Cl 9578727 XJEDJMPEDZWHBM-UHFFFAOYSA-N 498.971 3.298 0 40 JGAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1 9783408 BEEBSHRWYAHQQK-UHFFFAOYSA-N 458.547 3.366 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnc2n1CCCCC2 9792708 IQTLBCAELKQEDL-UHFFFAOYSA-N 493.655 3.309 0 40 JGAB Cc1ccc2nc(COC(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)cc(=O)n2c1 9961500 CPRSIQZMXHUFAA-UHFFFAOYSA-N 458.499 3.185 0 40 JGAB CCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1C 11132146 JZLHKXHAUYEJHM-UHFFFAOYSA-N 466.581 3.281 0 40 JGAB COc1cc(NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)ccc1N1CCCC1=O 12075018 FVNNMDOCSCUFCB-CQSZACIVSA-N 457.914 3.476 0 40 JGAB O=C(Cc1ccc(Br)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 12786272 SHRQRQLFMFEKRO-QGZVFWFLSA-N 456.340 3.436 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc(C3CC3)nc21 12790090 RJPDCVBTFPGYJP-HSZRJFAPSA-N 475.549 3.014 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1csc(-c2cccs2)n1 12799392 IGPUQJLYBIKDIT-UHFFFAOYSA-N 492.648 3.125 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c(C)c1 12982578 AYUQVNJHBAAHRQ-GOSISDBHSA-N 458.580 3.353 0 40 JGAB COc1cccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc3c2=O)c1 13134304 PUYAPITXUJWVIY-UHFFFAOYSA-N 473.514 3.295 0 40 JGAB Cc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1NC(=O)c1ccco1 13164701 WVXKRRSXHAHAEE-UHFFFAOYSA-N 464.497 3.376 0 40 JGAB COc1ccccc1N1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505161 GJRPEFZRMHOZFN-NRFANRHFSA-N 464.570 3.368 0 40 JGAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1 13585824 WFAKKIRPJCSTOP-UHFFFAOYSA-N 462.549 3.483 0 40 JGAB CNS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 14020085 NIXXNFWTKRFCNL-UHFFFAOYSA-N 490.447 3.252 0 40 JGAB CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1 14252538 BMWFAHNBGYNCMK-UHFFFAOYSA-N 495.634 3.107 0 40 JGAB O=C(NCCC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1)c1ccc(Br)cc1 14340508 NUCZZWPUKIWQAU-MRXNPFEDSA-N 456.344 3.018 0 40 JGAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](C(C)C)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959844 BOXYVJIHBRRNLB-GBWYYYKWSA-N 451.954 3.268 0 40 JGAB biogenic O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(Br)cc1)NCc1ccccc1 17179184 QKGFIODQSWAFSW-UHFFFAOYSA-N 489.395 3.185 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 17969742 KSCWLVCRKNWTQT-UHFFFAOYSA-N 453.520 3.207 0 40 JGAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20006798 ACAMNJSBEZZOSZ-JOCHJYFZSA-N 468.575 3.218 0 40 JGAB O=C(CONC(=O)c1ccc(Cl)cc1)NCCNc1ncc(C(F)(F)F)cc1Cl 20218839 JEDKBRZKKLWDNI-UHFFFAOYSA-N 451.232 3.297 0 40 JGAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCc1ccco1 20573959 OQDLNOFEGDGFJL-QHCPKHFHSA-N 451.479 3.015 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 23766290 FPQBGMBZZROBBF-UHFFFAOYSA-N 459.568 3.489 0 40 JGAB CCOC(=O)c1sc(NC(=O)N2CCN(c3nccs3)CC2)c(C(=O)OCC)c1C 24653997 WIINJKPTILFIMK-UHFFFAOYSA-N 452.558 3.221 0 40 JGAB O=C(NCCN1CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109855 OFCGERZVKQGUSH-INIZCTEOSA-N 462.443 3.137 0 40 JGAB O=C(CSCCN1CCN(CCSCC(=O)Nc2ccccc2)CC1)Nc1ccccc1 30835717 ZINHEILJXCZQEE-UHFFFAOYSA-N 472.680 3.348 0 40 JGAB CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1 32719611 DJOZQJKGJZOTCW-CCEZHUSRSA-N 454.552 3.406 0 40 JGAB Cc1nc2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cc2nc1C 32740666 FCHZCZWZCSUIMU-UHFFFAOYSA-N 478.496 3.412 0 40 JGAB Cc1ccc([C@@H](NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)C2CC2)cc1 32874016 ITCHCYBGSKHTOI-HHHXNRCGSA-N 497.661 3.492 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 33588763 FGAMBVLJMHNCNJ-GOSISDBHSA-N 463.471 3.498 0 40 JGAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1 34881773 MZSMIQUYPXWQJT-INIZCTEOSA-N 453.568 3.283 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)n1 35306276 PEMYWPFJTBDEBP-UHFFFAOYSA-N 470.595 3.209 0 40 JGAB C[C@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c2ccccc2S1 35307575 RGHFTDPAKDFUMF-KRWDZBQOSA-N 492.692 3.027 0 40 JGAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)N(C)[C@H](C)c3cccc(NC(=O)c4ccccc4)c3)cnc21 40051040 YXCRGDJFCMXOKM-MRXNPFEDSA-N 471.517 3.190 0 40 JGAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1 40086960 AKRXVHKRNPRQLB-UHFFFAOYSA-N 468.597 3.296 0 40 JGAB Cc1cc(S(=O)(=O)NC[C@H](C)NS(=O)(=O)c2ccc(Cl)c(C)c2)ccc1Cl 54363262 DBQUJXQVZBICTL-ZDUSSCGKSA-N 451.397 3.256 0 40 JGAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)cc1 58356288 LKKXDAXQQWLBAI-UHFFFAOYSA-N 453.572 3.408 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689591 TXHLGMLGUJPEFO-VWLOTQADSA-N 494.592 3.006 0 40 JGAB CCOc1ccc(NC(=O)c2cnc(N3CCN(c4ccccc4OCC)CC3)nc2N)cc1 71772227 MIHMVYDWAVRDLU-UHFFFAOYSA-N 462.554 3.435 0 40 JGAB CCOC(=O)c1sc2nc([C@H](C)OC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)[nH]c(=O)c2c1C 71794580 MPWYWZPYFUXWDL-KBPBESRZSA-N 499.545 3.136 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@@H]43)n2)cc1OC 101261189 VUUJNOSMWGMYLH-WOJBJXKFSA-N 480.456 3.085 0 40 JGAB C[C@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102573827 OLZCFLHZKVFRNW-FAJBIJEISA-N 466.575 3.098 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 216453593 SOHFLZZPRIMOAG-JKSUJKDBSA-N 450.557 3.134 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222483409 OSINFNZJBJTQIH-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222617106 TVFLZHRMFIYZBY-KRWDZBQOSA-N 483.565 3.431 0 40 JGAB COCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222806785 TWDVWFBVNIEMQR-KRWDZBQOSA-N 462.974 3.470 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223039357 DGGQACICPMKRTN-HXUWFJFHSA-N 483.993 3.107 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223167178 RKIPXTAIQIZVMH-IBGZPJMESA-N 496.029 3.058 0 40 JGAB CCSc1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 223592979 ALHOUFKVTYRISL-UHFFFAOYSA-N 464.609 3.399 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 224636269 YKELUVALLSZQSI-SFHVURJKSA-N 480.030 3.211 0 40 JGAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 224883724 WXIOEEZAKGSISJ-MRXNPFEDSA-N 450.004 3.330 0 40 JGAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 225072282 BHIRZJAMBPPWHO-GOSISDBHSA-N 450.557 3.054 0 40 JGAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253609701 AWDRATDZQPNJFN-BWSDVHPOSA-N 499.714 3.397 0 40 JGAB CNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4OC)c3)CC2)ncn1 257254055 KBJIPUXRSVKMQV-LJQANCHMSA-N 473.577 3.316 0 40 JGAB O=C1CO[C@@]2(CCN(C(=O)C3(c4ccccc4)CCOCC3)C2)CN1c1cccc(Cl)c1 257326620 WXXQNAUYBCENTN-XMMPIXPASA-N 454.954 3.423 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 260723817 HQJVTCLRXPXJKZ-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 260737226 KMMFALOWALYDPJ-WBVHZDCISA-N 450.532 3.121 0 40 JGAB Cc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260890322 CBURXUHZXKSOAD-IBGZPJMESA-N 452.532 3.147 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260984850 BQRSJQKRLHGORK-IRXDYDNUSA-N 481.565 3.063 0 40 JGAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1 408589453 FRCZTOBAQGGGBS-UHFFFAOYSA-N 464.584 3.139 0 40 JGAB CCOCCCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409324867 VYZFMIMHXMGWFB-UHFFFAOYSA-N 483.428 3.491 0 40 JGAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1cnnc1 585272330 SIVKHWDYDDSPGI-AREMUKBSSA-N 466.582 3.470 0 40 JGAB Cc1nn2cccnc2c1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 619549646 HAOZIOOQNJTGAL-UHFFFAOYSA-N 479.518 3.252 0 40 JGAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2cccnc2Cl)CC1)N1CCOCC1 2037905307 BWMNFAHIYDLXMR-UHFFFAOYSA-N 475.948 3.424 0 40 JGAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(O)c(Br)c1Br 997399 AKVKNHSOACKJJS-LBPRGKRZSA-N 464.110 3.117 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375317 URDMJCPBZBWHSG-QFIPXVFZSA-N 478.553 3.441 0 40 JGAB COc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 2632172 KSFJIBFBAZZIGS-UHFFFAOYSA-N 460.335 3.380 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 3234065 UPIPBMQQWYEKJJ-VWLOTQADSA-N 479.577 3.290 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1cccs1 3248292 KCGWDUXEHPFLCY-UHFFFAOYSA-N 456.973 3.049 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 3449444 KTESITHHPGCTJO-MDWZMJQESA-N 483.512 3.245 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc2c(c1)OCCO2 3597948 NKZVOHDYSRVVHS-UHFFFAOYSA-N 466.515 3.470 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)CC1 4056445 OQHUHJWGBJNPIE-LJQANCHMSA-N 494.617 3.025 0 40 JGAB COC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 4374809 PTHKONHNZNJUQT-HSZRJFAPSA-N 493.516 3.222 0 40 JGAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(Cc2nc3ccccc3c(=O)n2Cc2ccco2)C1=O 8734348 YTJVZIYTERXOGD-DEOSSOPVSA-N 464.428 3.283 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@H]3CCCc4ccccc43)CC2=O)cc1 9223265 WGNMRXNPDLNOPW-CVDCTZTESA-N 469.607 3.264 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1Br 9266748 JQKGTBJADLDGQF-RQXXJAGISA-N 470.298 3.019 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)cc2NC1=O 9950960 RNEIKEDHYODPFQ-MRXNPFEDSA-N 477.542 3.405 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)CNC(=O)c1sc3ccccc3c1Cl)OCO2 9962988 HZEQQVSNWUALMC-UHFFFAOYSA-N 488.905 3.398 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)nc(OC)n1 11615794 NRLDLVZWHWRTMW-UHFFFAOYSA-N 492.579 3.021 0 40 JGAB OCCN(Cc1ccccc1)C[C@@H](O)COc1ccc(Br)cc1Br 12420361 FKPYBUBDFOZNHQ-MRXNPFEDSA-N 459.178 3.446 0 40 JGAB O=C(Nc1ccn(-c2ccccc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 12587845 BZSWTXYSQHFQIS-UHFFFAOYSA-N 495.605 3.136 0 40 JGAB CSc1ncccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 12599681 ABTNWQCRBAMOJY-UHFFFAOYSA-N 463.581 3.082 0 40 JGAB CC(C)N(C(=O)C(=O)NC1CCCCC1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1Cl 12641479 RLWFVEGAEZCSHX-RXVVDRJESA-N 464.006 3.362 0 40 JGAB CCOC(=O)C(NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12)C(=O)OCC 12688556 RLTCUIIERHJHMQ-UHFFFAOYSA-N 466.490 3.144 0 40 JGAB COCCCN(C(=O)c1cc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12778947 WOJBXUMJEFIUGK-UHFFFAOYSA-N 477.348 3.157 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1Br 12785919 JWHQCOHECHPVQT-ZBFHGGJFSA-N 467.385 3.397 0 40 JGAB C[C@H](O)Cn1c(S[C@@H](C)C(=O)NCc2ccccc2)nc2ccc(Br)cc2c1=O 12816249 HADVFSXIXHFCFR-KBPBESRZSA-N 476.396 3.337 0 40 JGAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)N2CCCC2)cc1 12895163 YFFQOQCHISJFSY-VWLOTQADSA-N 467.566 3.382 0 40 JGAB biogenic COc1cccc([C@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N(C)C)c1 12939171 LAEDIKOCHMNFQN-SFHVURJKSA-N 464.492 3.120 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)NCC1CCCCC1 13097848 GBKDFAXYIABNRY-GOSISDBHSA-N 450.601 3.411 0 40 JGAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccccc2)cc1 13117979 LWJSLOITQJFKOD-RPLLCQBOSA-N 455.514 3.294 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 13565366 JCWOYHNJUAGGBP-UHFFFAOYSA-N 487.647 3.285 0 40 JGAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 13770838 OLCWJQRWVHZNOK-KAOXLYBCSA-N 454.461 3.343 0 40 JGAB COC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 13940239 GXHSTTAABPHHDT-WOJGMQOQSA-N 470.503 3.230 0 40 JGAB O=C(Nc1nnc(C2CCCCC2)s1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14240573 CTUFOAVLPDENIT-OAHLLOKOSA-N 459.597 3.385 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCOc3ccc(Cl)cc3)c2)C[C@@H](C)O1 15182108 CHFYNGRRTUUHPP-HZPDHXFCSA-N 453.944 3.374 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 15396860 BNHKGEGVBPNTHJ-UHFFFAOYSA-N 454.548 3.258 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969807 RXRYIIZTKXZRTH-ZDQHKECQSA-N 484.021 3.365 0 40 JGAB biogenic CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 19529782 BXGQZRQQVFJAKT-AVJFOWIRSA-N 478.476 3.119 0 40 JGAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1OC 19932682 UNVYFLUMSAKRCP-UHFFFAOYSA-N 476.595 3.405 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccccc1OC)Cc1cc2cc(OC)ccc2[nH]c1=O 20109390 ZTMCRMOKZFWKLJ-HSZRJFAPSA-N 492.580 3.332 0 40 JGAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20483697 AUTSQJCEWOVCNC-UHFFFAOYSA-N 498.576 3.497 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)cc1 21025690 LMILHTWTXTWGNY-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB COc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 22226931 JLWMFVHFRLZGNQ-UHFFFAOYSA-N 460.596 3.216 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22803843 IACHWTWMGXBZFU-QGZVFWFLSA-N 452.580 3.362 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(Cc3ccc(F)cc3Cl)nc12 23125486 LIFBYWXJHIDARF-UHFFFAOYSA-N 485.947 3.448 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 27556837 PAMMFJAVNDZGJB-PEBXRYMYSA-N 459.568 3.191 0 40 JGAB O=C(NCc1cccc(N2CCCC2=O)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32312052 BOYDUUFMGHJWLD-SFHVURJKSA-N 475.998 3.184 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4n3C(F)F)CC2)cc1 32895239 FRFQCRKZUUSDOS-UHFFFAOYSA-N 492.548 3.499 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N[C@H]1CCCc2ccccc21 35526380 VBSXPOAUWOEHMQ-FQEVSTJZSA-N 481.540 3.206 0 40 JGAB C[C@H](c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 36437907 BLUQPKZDTVGPLD-HXUWFJFHSA-N 451.592 3.366 0 40 JGAB COCCn1c(-c2cccc(C)c2)nnc1S(=O)(=O)CC(=O)N[C@@H](C)c1cccc(Cl)c1 40152131 TVTZNMYUPWFRNZ-INIZCTEOSA-N 476.986 3.204 0 40 JGAB Cc1noc([C@@H]2CCCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCC[C@H](C)C4)c3)C2)n1 40156243 AJFXMPZFFOCHRJ-WMLDXEAASA-N 466.991 3.472 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 44886448 ZOVHNRKSUVSZKL-LJQANCHMSA-N 460.596 3.129 0 40 JGAB CCCCCCn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952457 HGHPFXCRCRPNGG-UHFFFAOYSA-N 476.984 3.118 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N[C@H]1CCc2ccccc21 57504137 VZTNEDMTMYEEOM-FQEVSTJZSA-N 452.474 3.017 0 40 JGAB CC(=O)N[C@@H](CC(=O)N1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1)c1cccs1 58180565 HZUQWPVCHSQGQC-LPHOPBHVSA-N 453.568 3.271 0 40 JGAB Cc1ccc(NS(=O)(=O)[C@H]2CCCC[C@@H]2O)cc1S(=O)(=O)Nc1ccccc1Cl 58330776 DPEHCPJKJWMOHR-ROUUACIJSA-N 458.989 3.494 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccccc1 71326913 MAAWCFYQOFVSOS-UHFFFAOYSA-N 453.498 3.469 0 40 JGAB C[C@@H](CCCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 72400307 BKZKSSHAWFCVDU-LJRDGOJWSA-N 474.660 3.184 0 40 JGAB in-vitro COc1ccccc1/C=C\C(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 96579003 HFUMBEXDHWJBNH-YPKPFQOOSA-N 472.501 3.015 0 40 JGAB O=C(O)[C@H]1[C@H]2C[C@@H]3[C@H]1C(=O)Oc1ccc(Br)cc1[C@H]1c4sc(=O)[nH]c4S[C@H]2[C@@H]13 100818676 ZMJMJBZJCZCMAU-ZQYLVJKJSA-N 480.361 3.307 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104091266 CFUGPOKABUUUCQ-MSQSPTIYSA-N 480.590 3.138 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCCCC2)cc1 105534401 DATFYJPVNWPHBI-AVRWGWEMSA-N 471.623 3.498 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222701634 CXUWRHDPMOXPMC-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223107063 NMCPGSFYAOHOPV-SFHVURJKSA-N 494.057 3.481 0 40 JGAB COc1ccccc1N(CCCC(=O)NCCCN1c2ccccc2C[C@@H]1C)S(C)(=O)=O 224314902 QIPZSLPSLRKVDO-IBGZPJMESA-N 459.612 3.199 0 40 JGAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475930 MCSZQFGTNDPLNY-XMMPIXPASA-N 498.601 3.213 0 40 JGAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(OC)cc1)S(C)(=O)=O 224631553 ICYLCYJASSGOMY-HSZRJFAPSA-N 459.612 3.152 0 40 JGAB CC[C@H](Sc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH]1)C(=O)O 224976937 XLOWVBGKGQVUIS-AWEZNQCLSA-N 489.417 3.091 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 225424614 DMLAHXBITYKSLS-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 225573210 YWBMYIXDQAXZIC-UHFFFAOYSA-N 470.551 3.192 0 40 JGAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225697220 YECXKXYZKHTCFU-FQEVSTJZSA-N 491.629 3.356 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1NC(C)=O 225827695 NRFPCLSZNAUINP-OAHLLOKOSA-N 463.581 3.077 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 226405758 XECXNOVHYRPJQF-RWQNTZCISA-N 474.513 3.355 0 40 JGAB CNc1nc([C@@H]2CCCCN2C(=O)CCCN(C)c2ccccc2)nc2c1CCN(C(C)=O)C2 257277719 NZCOULAWRNDNSZ-QHCPKHFHSA-N 464.614 3.393 0 40 JGAB CC(C)C[C@H](N)C(=O)N1CCC2(CC1)CO[C@@]1(C)CC[C@H]3OC(C)(C)[C@H](O)CC[C@]3(C)O[C@@H]1C2 257292518 QLXMGQZTRSRQNA-ISKYWQPHSA-N 480.690 3.404 0 40 JGAB O=C(CN1CCC([C@H]2CCCCN2C(=O)C2CCN(Cc3ccccn3)CC2)CC1)N1CCCC1 257328079 XEAJMWRRXWXFAT-AREMUKBSSA-N 481.685 3.009 0 40 JGAB Cn1cc(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C2)c2ccccc21 257341960 ZMOSEBYGUQKYMO-LVXARBLLSA-N 493.579 3.405 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 408657852 PMIBBQBORXJABX-IBGZPJMESA-N 452.507 3.405 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1 408668634 VFZRQRTVCMIGIW-YTJPUZGESA-N 490.512 3.360 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 409212578 RBOLNLVLIQLDHE-MDWZMJQESA-N 491.303 3.385 0 40 JGAB CCOCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409305318 VJGTVXGZYZPEHL-UHFFFAOYSA-N 483.428 3.491 0 40 JGAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CN(C(=O)c3cc(C(F)(F)F)n[nH]3)CCO2)n1 585263617 VSPHGQPSZALWBM-ZDUSSCGKSA-N 453.450 3.249 0 40 JGAB CCCc1cc(C(=O)N2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)no1 643561062 ZIRYZJOATSSKNY-LJQANCHMSA-N 496.608 3.347 0 40 JGAB COc1ccc(C(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)c2ccccc12 643564058 AOYPVNHZGISIIL-FQEVSTJZSA-N 495.620 3.282 0 40 JGAB COc1ccccc1CNC(=O)[C@@H]1CCC(=O)NCCCCCOc2ccc(Cl)cc2C(=O)N1 643571085 VYCPALJVSSORKD-FQEVSTJZSA-N 487.984 3.223 0 40 JGAB Cc1cc(CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)n[nH]1 643571355 IJZIVMXMZRATFU-UHFFFAOYSA-N 489.620 3.258 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(S(=O)(=O)N(C)C)C2)ccc1Cl 2037905468 LUDYTAZEFOSFBS-JOCHJYFZSA-N 472.051 3.318 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 901887 PQTXSRVCHOBSIF-HZPDHXFCSA-N 464.613 3.403 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 910949 RUXQPMXPPCQKAF-WLJFKGHSSA-N 498.988 3.469 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 910953 RUXQPMXPPCQKAF-VLOXRPPESA-N 498.988 3.469 0 40 JGAB O=C(CSc1nnc(-c2ccc(O)cc2)n1C[C@H]1CCCO1)Nc1ccccc1N1CCOCC1 928748 JCILXWDXJVXCOZ-HXUWFJFHSA-N 495.605 3.397 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1 3262053 HGUVGLVWXIYGHT-UHFFFAOYSA-N 477.564 3.360 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccc2c(c1)OCO2 3447993 YPAXTLQMTKQZRA-INIZCTEOSA-N 465.369 3.346 0 40 JGAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6078256 NJEHRKFYGHZWFG-UHFFFAOYSA-N 481.622 3.260 0 40 JGAB COC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccc(OC)cc4n23)nc1C 6195113 PTJGGBRMTVHTAG-UHFFFAOYSA-N 457.537 3.482 0 40 JGAB COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 6576821 JDDXPORSFCQZGP-AKFKNWHVSA-N 460.486 3.456 0 40 JGAB CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 6878259 HMFCUKMNLGGXOO-UHFFFAOYSA-N 477.656 3.100 0 40 JGAB Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1 8635435 AKQQPLLEZXTKPW-ZCNNSNEGSA-N 456.637 3.446 0 40 JGAB biogenic,in-vitro CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1 8685378 YXWWDFSZAZOFPH-UHFFFAOYSA-N 467.565 3.394 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1 8744982 FPMQYHUEBLMXFH-UHFFFAOYSA-N 482.583 3.328 0 40 JGAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)NC(C)C)cc1 8764614 OZEYJWFRDYIZNQ-XMMPIXPASA-N 455.555 3.284 0 40 JGAB biogenic CCOc1ccc(CN(C(=O)c2nc(SCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8869043 UGOAOKOPLZXJIE-OAHLLOKOSA-N 470.016 3.470 0 40 JGAB CC1(C)CCc2c(cc(OCC(=O)N3CCC[C@H](C(=O)O)C3)c3c4c(c(=O)oc23)CCC4)O1 8879798 QPSPEZZJMQSOLU-AWEZNQCLSA-N 455.507 3.087 0 40 JGAB biogenic Cc1ccc(-c2noc(CN(C(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)C(C)C)n2)cc1 9194071 DMDKYJRGYNBJOR-NRFANRHFSA-N 496.589 3.470 0 40 JGAB COc1ccccc1-n1c(-c2ccc(Br)cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9281269 FXKGJSFYEPCFES-UHFFFAOYSA-N 480.322 3.114 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)CC1 9319547 XWHZGAOKJUBKOT-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1C 9328097 GPWMMDSNEUXCMV-UHFFFAOYSA-N 463.922 3.277 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)cs2)cc1 9397416 LFBYPSNFEGFFAB-MRXNPFEDSA-N 453.520 3.318 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1 9438490 PCUZJFBJYXGKQR-QZTJIDSGSA-N 456.564 3.099 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1N1CCOCC1 9491038 MIZDVFSMIFLLGL-UHFFFAOYSA-N 459.568 3.461 0 40 JGAB O=C(NCCCN1CCCCCC1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519454 GVFIXOUSHSDKLT-UHFFFAOYSA-N 452.599 3.219 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1Cl 9530001 DDMADSXYZHEXBF-RDJZCZTQSA-N 451.957 3.281 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(-c4ccccc4)cn23)n(C)c1=O 9713392 CBESHKRWMUVBEN-UHFFFAOYSA-N 463.925 3.414 0 40 JGAB O=C1Cc2cc(-c3csc(NC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(F)cc4)n3)ccc2N1 9824043 HWZDPNPBLFQUQX-LJQANCHMSA-N 486.550 3.236 0 40 JGAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N1CCN(c2ncccn2)CC1 9846797 GMUAUBNMFOEHFP-UHFFFAOYSA-N 495.996 3.471 0 40 JGAB Cc1cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9950442 GFUJKJNOBZZCAF-UHFFFAOYSA-N 493.541 3.160 0 40 JGAB COC(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1 9956010 ICWPRXMQBTVPNA-UHFFFAOYSA-N 454.504 3.213 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)cc1OC 10041434 BNCFBJMCZZEAHA-MLFXKNMZSA-N 495.605 3.131 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 11517850 RAJOGCMNORCYMA-OAHLLOKOSA-N 475.480 3.287 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c1 12561659 BMQFUOKSLTXKMH-QFIPXVFZSA-N 451.523 3.000 0 40 JGAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnnn1C[C@H]1CCCO1 12730144 ITRNNOXDOPOMAT-CQSZACIVSA-N 453.590 3.020 0 40 JGAB COC(=O)Cn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 12762304 BREBLXFRCDNNMM-MRXNPFEDSA-N 465.575 3.418 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O 12890221 KHJQVEMLSSPMAM-BHVFFLMSSA-N 494.592 3.406 0 40 JGAB biogenic CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036778 ZYSJXFFYUCFWQK-UHFFFAOYSA-N 477.956 3.370 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)c2)C1 13070305 JWDZBIVFSXIRQQ-ZIAGYGMSSA-N 461.609 3.255 0 40 JGAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Br)ccc3N21 13552368 JHKYHFPGDQUJHE-FLNBYBTLSA-N 487.394 3.429 0 40 JGAB COc1ccc(N(CCCC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1Cl 13677131 DMRJZKNWNSAOJS-UHFFFAOYSA-N 483.993 3.383 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13677545 LDDBBTUQJXDHKD-HXUWFJFHSA-N 471.922 3.034 0 40 JGAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)NCCC1CCN(Cc2ccccc2)CC1 13692043 AERYWUWRSLKRQN-UHFFFAOYSA-N 460.578 3.140 0 40 JGAB COc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)Cc1ccccc1 14233368 PAENXVVOZCLHAY-UHFFFAOYSA-N 482.558 3.217 0 40 JGAB CCN1C(=O)[C@H]2C(c3ccccc3)(c3ccccc3)N(C)C(=O)[C@@]2(C(F)(F)Br)C1=O 15231426 SJVPAMRKPNQCGT-OXQOHEQNSA-N 477.305 3.381 0 40 JGAB O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 16130972 BBSYGEFWWPVSII-UHFFFAOYSA-N 496.950 3.418 0 40 JGAB C[C@@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 17048862 LICOYSMSPXTTOK-UKRRQHHQSA-N 489.644 3.109 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)N(C)Cc3ccsc3)nc2c1 19184161 OMJPVDZNPODSAM-KRWDZBQOSA-N 487.603 3.174 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)N(C)Cc3ccsc3)nc2c1 19184162 OMJPVDZNPODSAM-QGZVFWFLSA-N 487.603 3.174 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19502020 NIGZOWKUUPUJCK-OYSWMMLKSA-N 484.524 3.395 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 19909099 LYPMAIHDZNRZPC-XMMPIXPASA-N 466.603 3.408 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697935 ZENDSNIHVVXALV-RUZDIDTESA-N 492.576 3.178 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cccnc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698307 LHFFMJHJJUMWRT-QHCPKHFHSA-N 451.523 3.263 0 40 JGAB CCc1nc2sc([C@H](c3ccc(C(F)(F)F)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853789 XPYAIYVEKOOTDB-HNNXBMFYSA-N 453.490 3.364 0 40 JGAB O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCC3)NC1CCCCCCC1 23424809 VGLQQAKWDFJJNH-UHFFFAOYSA-N 458.628 3.008 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)cnc4ccccc43)cc2)cc1C 23787689 WQBMTFXYJPAERN-UHFFFAOYSA-N 462.531 3.453 0 40 JGAB O=C(c1cccc(Nc2ncccn2)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 24756709 AHIQYWHZUBIWKN-UHFFFAOYSA-N 491.495 3.386 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)c1 26392254 GVQVVOJXUGXISV-AOMKIAJQSA-N 474.579 3.327 0 40 JGAB CN(C)C[C@@H](NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccccc1 29954435 FTOVIAKDFVZULI-LJQANCHMSA-N 458.356 3.244 0 40 JGAB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(c2ccc(C(=O)O)cc2)C3=O)cc1 32598040 YSBCLFLEMBLNGQ-SBUREZEXSA-N 482.539 3.331 0 40 JGAB CC(=O)Nc1nc(N2CCC(C(=O)NCCCc3ccccc3)CC2)sc1C(=O)N1CCCC1 33298290 JZJXSCZFQDYWQL-UHFFFAOYSA-N 483.638 3.303 0 40 JGAB Cc1nc2c(C(=O)NCc3ccc(F)cc3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 35683017 PIXCJDGKBFXYNL-QGZVFWFLSA-N 468.510 3.428 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40396185 JGAVVKMLBBRFRP-UHFFFAOYSA-N 460.881 3.290 0 40 JGAB COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(c2nsc3ccccc23)CC1 44892808 ORVSWKCEBADHHW-UHFFFAOYSA-N 457.986 3.309 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478363 UAUXKUQVTOQGBN-JOCHJYFZSA-N 454.958 3.333 0 40 JGAB COC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2 62001397 OWJUFVHYSGMVBQ-UHFFFAOYSA-N 451.475 3.232 0 40 JGAB biogenic COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2c1ccc(F)cc1 66089726 FYONQUOQHKBELV-HNNXBMFYSA-N 456.451 3.151 0 40 JGAB COc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 67218991 SDCHXKRDXZXHIP-UHFFFAOYSA-N 490.907 3.191 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1cccc(F)c1 67317576 NCIXACJBFUWVDJ-UHFFFAOYSA-N 452.408 3.437 0 40 JGAB Cc1ccsc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97139246 ILKRXJHVYBLDPH-SFHVURJKSA-N 471.970 3.171 0 40 JGAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)N1CCOCC1 106697768 VCKAUHUDQUEVNL-BKUYFWCQSA-N 486.521 3.308 0 40 JGAB O=C(O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21 108261846 UVOOLFUXSXCSKV-NHDPSOOVSA-N 475.526 3.347 0 40 JGAB CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)N(C)C1=S 111673856 BEHPZCUCSWHYRF-MFOYZWKCSA-N 461.385 3.056 0 40 JGAB CC1(C)C=COc2c(ccc3c2NC(=O)[C@]32C[C@@]34CN5CCCC[C@@]5(C[C@@H]3C2(C)C)C(=O)N4)O1 140588561 SGIZPBSMKAKPSO-OSFWDLJISA-N 463.578 3.483 0 40 JGAB biogenic,in-vitro CC(=O)c1ccc(N2CCN(C(=O)CSC(=S)N3CCN(c4ccccc4)CC3)CC2)cc1 215759966 QPXULDUGGNCARI-UHFFFAOYSA-N 482.675 3.378 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222621684 UQDGJKXBJWSCFQ-QFIPXVFZSA-N 477.602 3.232 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(N4CCCC4=O)c3)s2)cc1 223086687 NSRWWAJQXHKQEK-UHFFFAOYSA-N 457.537 3.026 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223740825 HJBYMMYGIVQPPF-QGZVFWFLSA-N 493.576 3.207 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224044171 DELFYUGGRKSKCJ-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224649150 PEOGXGFSKRLLDS-QHCPKHFHSA-N 491.629 3.480 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224664378 YLHWUYDTVAWLIQ-BULFRSBZSA-N 486.012 3.457 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 224985661 BKEXKTKRDBHRGF-PMACEKPBSA-N 473.639 3.347 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225388603 VFURZIFIBZESPR-QGZVFWFLSA-N 480.030 3.393 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3nc(-c4ccc(Cl)cc4)no3)C2)cc1 225528369 OWZYKWVEMYNQPD-QGZVFWFLSA-N 474.970 3.416 0 40 JGAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)CC(C)(C)O2 225799238 RAFJXXKEWZFPIY-CYBMUJFWSA-N 454.574 3.112 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248129008 JGCJTZYXXRWQMW-NGSHPTGOSA-N 495.491 3.185 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)c2cc[nH]n2)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257223630 DYFSXVOYPRBPDN-YJMBLLCNSA-N 458.921 3.013 0 40 JGAB COc1ccc(C2(C(=O)N3CCN(C(C)=O)[C@@H](c4ccccc4OC)C3)CCOCC2)cc1 257342857 ZQJYGLQPOZWAQG-HSZRJFAPSA-N 452.551 3.184 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 261063760 OIIRPRUSCKGMBD-IRXDYDNUSA-N 498.020 3.432 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1 408657649 HGEZEWQPNLNWRL-IPHXSNPTSA-N 450.491 3.416 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1 408660116 KWDUKUAJPFDAMJ-ARBPTSGCSA-N 477.517 3.366 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409052727 HXMWHTBRFNSQKM-YZJHEVQWSA-O 458.538 3.418 0 40 JGAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c1 409338188 FMMFSENHFVZMNT-UHFFFAOYSA-N 452.565 3.394 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)c(OC)c1 409389653 HZKXQQHFRKESFB-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB COc1ccc(C)cc1CC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555576 BWWFRZSSMBPCRZ-HHHXNRCGSA-N 466.578 3.065 0 40 JGAB COc1ccc(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)c2ccccc12 643563887 FQENQGFGFJYEFV-UHFFFAOYSA-N 491.592 3.179 0 40 JGAB COc1ncc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)c(OC)n1 1063405 CFGKQALGGWPGAV-UWVGGRQHSA-N 450.706 3.443 0 40 JGAB CC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1419049 PMFFAGUXVOFCSE-VWLOTQADSA-N 486.532 3.247 0 40 JGAB C[C@@H](C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2)N1C(=O)c2ccccc2C1=O 1466543 NKTBUQPOSDQGGJ-AWEZNQCLSA-N 474.542 3.185 0 40 JGAB CCOC(=O)c1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1 1661691 HYVBVRPNMUPXBK-UHFFFAOYSA-N 460.537 3.154 0 40 JGAB CC(=O)OCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 2279868 SJYYBZYXTWJNIT-WQRHYEAKSA-N 489.322 3.018 0 40 JGAB biogenic CCc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nnc2-c2ccncc2)cc1 3320286 QXNMZSZZHFASDJ-UHFFFAOYSA-N 451.552 3.307 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1cc(Cl)cc(Cl)c1 3326918 OBXHMUUMMNBPPE-INIZCTEOSA-N 475.325 3.468 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 6281529 XCJZWBNSDFCHNK-UHFFFAOYSA-N 477.542 3.409 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 6481520 OADAFMMANFKGAN-QGZVFWFLSA-N 457.600 3.397 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1 8590553 SYEQKMGFVINHNA-UHFFFAOYSA-N 459.996 3.142 0 40 JGAB COc1ccc([C@H]2[C@H](O)/C(=C3\C=Nc4ccccc43)NN2C(=O)CN(C)Cc2ccco2)cc1 8753838 UZVHQXIEAUADDQ-SASGRFBESA-N 458.518 3.296 0 40 JGAB CCCCC(=O)N[C@@](Nc1sc2c(c1C(=O)OCC)CCN(C)C2)(C(=O)OCC)C(F)(F)F 8854925 JQXNDUQXZAFKKC-HXUWFJFHSA-N 493.548 3.453 0 40 JGAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1C[C@H]1COc2ccccc2O1 8880859 DZNQNNHJZFRXJB-FQEVSTJZSA-N 462.502 3.101 0 40 JGAB O=C(CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)c1ccc2c(c1)OCO2 9166258 BQNJCAXTVIBWFX-UHFFFAOYSA-N 450.397 3.372 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)NC1CCCC1 9415262 ZHTUTLQVEKLXBU-FQEVSTJZSA-N 475.611 3.466 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9438523 LUZLKIWXFVCPHV-UWJYYQICSA-N 456.564 3.290 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C 9463739 IQXLNKPVEIEFNF-QFIPXVFZSA-N 454.958 3.309 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)CC2)cc1 9676221 NVOBNXQESCGTRJ-OAHLLOKOSA-N 497.411 3.195 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 9683747 SAVCQJFSRLOYPR-MRXNPFEDSA-N 484.603 3.020 0 40 JGAB COc1cccc(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1 9739644 TWOLQJDQUDTZOO-UHFFFAOYSA-N 485.587 3.153 0 40 JGAB C[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1nc2ccccc2n1C(F)F 9800104 VPUOIUAXTIPHFZ-HNNXBMFYSA-N 495.527 3.390 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 10146552 ANQSWAPAUDYTGF-HSZRJFAPSA-N 482.602 3.261 0 40 JGAB CCCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12521679 UFZUBNAKKBAZIM-UHFFFAOYSA-N 457.534 3.405 0 40 JGAB C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)C[C@@H](C)O1 12528397 RKGHUVOJVZMMDP-QZTJIDSGSA-N 478.014 3.100 0 40 JGAB O=C(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 12529899 JJSFKJDIBMAQKG-RMKNXTFCSA-N 470.469 3.301 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)CC2)cc1C 12581484 LTBQOZDVCBQZJF-QHCPKHFHSA-N 484.597 3.483 0 40 JGAB Cn1c(CCC(=O)NCCc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12604188 CMFFKKQMWVIMDM-UHFFFAOYSA-N 472.586 3.179 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](CC(C)C)C(=O)NC[C@@H]3CCCO3)n2)cc1 12706084 RMXSOYRVNFXNLN-XZOQPEGZSA-N 482.629 3.130 0 40 JGAB C[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(S(C)(=O)=O)cc1 12769836 QUJNTIOBEAGAPW-CYBMUJFWSA-N 459.593 3.077 0 40 JGAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1 12974933 YTSFORSRBZTAEZ-VAWYXSNFSA-N 469.485 3.001 0 40 JGAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12979946 BFMFICXOOZHCIB-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cs2)cc1 12999235 COUZMICUESJPGY-UHFFFAOYSA-N 461.540 3.105 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1 13039166 GDESUPRQXQALJF-UHFFFAOYSA-N 475.998 3.290 0 40 JGAB Cc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2c(C)c(C)sc2n1 13040019 ZUCKQFWGXCVAOG-UHFFFAOYSA-N 474.608 3.289 0 40 JGAB CCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Br 13568780 PBKNVUUUIABUJA-UHFFFAOYSA-N 483.384 3.083 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccccc2)cc1OC 13668289 LUEUYAJYHWCQFJ-UHFFFAOYSA-N 452.532 3.488 0 40 JGAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1 13770811 QFTDYOKOSDVZOL-XMMPIXPASA-N 498.587 3.483 0 40 JGAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)s1 14182949 PHHQHEJVVNGFGD-UHFFFAOYSA-N 462.622 3.368 0 40 JGAB COc1cc(-c2nnc(SCC(=O)NC3CC3)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC 15109109 UTZZCCJZXSXKEC-UHFFFAOYSA-N 484.534 3.060 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 15608563 SPPHZERFERGPLW-HNNXBMFYSA-N 479.986 3.142 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 15971748 BKZNMBPJPLQYGO-IMBSWCNGSA-N 480.499 3.475 0 40 JGAB COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccccc1Cl 16195811 PEHKZUPBUDXGKT-UHFFFAOYSA-N 466.325 3.066 0 40 JGAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1 16491251 OBDSWOMFUVDGEO-UHFFFAOYSA-N 486.421 3.027 0 40 JGAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc(Br)c1O 16752680 AACUQLIRSIPMFP-QGZVFWFLSA-N 460.280 3.197 0 40 JGAB Cc1cccc(OCCN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c1 16965429 UMMQULGGWRZGAE-UHFFFAOYSA-N 459.612 3.387 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(Cl)c1 20044572 QFKQUMPYRDONCA-UHFFFAOYSA-N 487.361 3.443 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1OCC 20244377 XDJBGOUADIBZSY-MRXNPFEDSA-N 467.563 3.113 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 20518342 FWHUQHHGXCBGIX-NBCVKUGOSA-N 471.488 3.007 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1cccc(Cl)c1 20801698 WUPUTTUCDVPHIZ-WOJBJXKFSA-N 458.921 3.008 0 40 JGAB O=C(NCCc1ccccn1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 21775186 ZKDVTXXQLPAMAE-UHFFFAOYSA-N 453.520 3.016 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 22225986 OWWQOEQLSWBMSV-ISKFKSNPSA-N 450.583 3.429 0 40 JGAB O=C(CN1CCN(Cc2ccsc2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 22798016 ZFMJNOZPHRSUGK-UHFFFAOYSA-N 468.545 3.360 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1 29120014 XJTRQUPVUINPQL-UHFFFAOYSA-N 467.570 3.248 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c[nH]2)NC(=O)N[C@@H]1c1ccccc1OC(F)F 29515664 LTQSOKZRDTWEBY-MRXNPFEDSA-N 469.828 3.298 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)c(Cl)c1 30754235 PGQKCSVCRFXLFC-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC 30754926 HBAYPGMINCTFKO-UHFFFAOYSA-N 452.960 3.414 0 40 JGAB C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 32808817 UXFKYJOJNQIEBY-CYBMUJFWSA-N 497.404 3.167 0 40 JGAB COC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H](C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 33714260 GALSPACHYSGICK-FRMZUPGQSA-N 452.544 3.371 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1 35292611 OPUSZFTVJNAUGV-IIBYNOLFSA-N 450.004 3.386 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 43757586 OFCRDRWKPCXOKF-RUZDIDTESA-N 493.656 3.470 0 40 JGAB Cc1cc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)no1 48310588 DJZIOYAYEQASMW-UHFFFAOYSA-N 452.842 3.194 0 40 JGAB O=C([C@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 48990498 POHDEULWMBJJPS-QHCPKHFHSA-N 485.588 3.433 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1OC 67219272 CWFYAPVEJFECCS-UHFFFAOYSA-N 490.451 3.008 0 40 JGAB O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1Cl 100115532 AJHCLYUZELMACO-KRWDZBQOSA-N 462.333 3.172 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc5c(cc4n3C)OCO5)cc2)CC1 100911670 FOIZUUOQECCXEU-GHVJWSGMSA-N 473.576 3.130 0 40 JGAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2CCc1ccccc1)c1ccc(F)cc1 101328005 GFYHFNDUTQKHRN-NRFANRHFSA-N 492.454 3.427 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2cccc(C)c2)n1C 107789163 RNKYIVZFQPJJAE-OAHLLOKOSA-N 467.551 3.132 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222914632 UPQQJEOSEGTTKF-HSZRJFAPSA-N 487.666 3.444 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 223493022 IKWVQGKPHUHGML-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(=O)(=O)N(C)C)c1 224188228 SZBYSHYHRGEMPB-UHFFFAOYSA-N 461.628 3.409 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655500 ISWXCHILYRFUMR-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@H]12 247637770 FLCCNUYNBCEBCN-GHQXJDJISA-N 488.587 3.148 0 40 JGAB CC(=O)NC1(CC(=O)N2CCC[C@@H](c3cc(Nc4cc(C)n[nH]4)nc(C)n3)C2)CCCCC1 257270888 MWAIKZPNDKBURL-LJQANCHMSA-N 453.591 3.495 0 40 JGAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCN2CCCC2)C1)N1CCOCC1 257282610 OUMMXGPYIWLTAY-VWLOTQADSA-N 478.033 3.062 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(C)c2C)cc2cc(Br)ccc21 408583174 ZFGYLJGADKPWJY-UHFFFAOYSA-N 487.354 3.106 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 408662660 XHSLURDUESTZSB-OAHLLOKOSA-N 474.897 3.060 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408665483 RRLJTVFHQSDQNU-IAEISPRFSA-N 465.333 3.307 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408673711 XQVZNIQXMMQIOK-YHYVQYDKSA-N 474.513 3.418 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 409017437 ZZFOTCQJNCDZHL-FNUHDPNESA-N 498.988 3.469 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCCC2 409125336 LVADBPPBLKAMBO-UHFFFAOYSA-N 450.582 3.435 0 40 JGAB CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 409331412 CGKOJFZXNVJGPD-QGZVFWFLSA-N 486.375 3.096 0 40 JGAB COc1cc2c(cc1OC)[C@@H](NC(=O)CC1(N3Cc4ccccc4C3=O)CCOCC1)CC2 1548348831 SETNZQPWOBYPJO-NRFANRHFSA-N 450.535 3.403 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1 1615599488 KGDWXZAYHVRFHL-UHFFFAOYSA-N 459.524 3.382 0 40 JGAB CNC(=O)c1cc(Cl)cc(S(=O)(=O)N2CCC[C@@H]2CC(=O)c2cccs2)c1OC 1661185743 AKSRSECZIUTNKI-CYBMUJFWSA-N 456.973 3.196 0 40 JGAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)Cc3cccs3)cc2)cc1 1772595146 JMPKHZOGMHCUGP-RCZVLFRGSA-N 466.559 3.399 0 40 JGAB COc1c2c(cc3c1[C@@H](c1c(O)n(CCC4=CCCCC4)c(S)nc1=O)N(C)CC3)OCO2 1323052 NUMJOCRWDUIPFW-IBGZPJMESA-N 471.579 3.443 0 40 JGAB biogenic O=C(OCCCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1774459 KWZKSUOWPGJWPS-QHCPKHFHSA-N 482.492 3.123 0 40 JGAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)c1c[nH]c2ccccc12 2640289 WPULFQKBOSXTGR-UHFFFAOYSA-N 454.426 3.281 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccnc1Cl 2725885 ASKJZHYGMKCJSJ-UHFFFAOYSA-N 451.932 3.095 0 40 JGAB CCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 3309106 VQYGCWJRNYIKIZ-UHFFFAOYSA-N 463.581 3.476 0 40 JGAB C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cccc(Cl)c4)cn1c23 3426263 NMZKWWRUVIHJFC-HNNXBMFYSA-N 484.959 3.429 0 40 JGAB COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)cc1 6134079 ZXKQLIGOENYXGE-GOSISDBHSA-N 489.642 3.052 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501269 JJEHMFKHICEYSU-HXUWFJFHSA-N 482.585 3.362 0 40 JGAB COc1ccccc1N1CCN2c3cc(Cl)ccc3CC3(C(=O)OC(C)(C)OC3=O)[C@@H]2C1 8773654 OJTPVKLJMUMULG-FQEVSTJZSA-N 456.926 3.422 0 40 JGAB COCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nnc(-c2cccs2)o1 8901126 WJWGZHKCHMQBML-UHFFFAOYSA-N 473.946 3.119 0 40 JGAB Cc1ccc(C)c(-n2c(SCC(=O)NC(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 9126319 ZJMFMKZIFRYMAO-GFCCVEGCSA-N 456.593 3.476 0 40 JGAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 9199735 JFJRMVFFOZPYPO-KRWDZBQOSA-N 484.603 3.424 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1 9252687 RPWQLFVLDUOZDU-MOPGFXCFSA-N 452.898 3.051 0 40 JGAB C[C@@H](Oc1ccccc1C(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9252861 ODUYAEQGKGAXPB-HXUWFJFHSA-N 493.585 3.239 0 40 JGAB CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328883 GYWLJIJIPDSLIQ-LLVKDONJSA-N 475.575 3.388 0 40 JGAB O=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9335224 VNSSAYHIYLLEPQ-UHFFFAOYSA-N 456.973 3.301 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCCC1 9356461 JVRCPJYKCMMYTJ-UHFFFAOYSA-N 459.568 3.260 0 40 JGAB O=C(CNc1ccc2c(c1)OC(F)(F)O2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9368850 NUFADPQXCWUWPK-UHFFFAOYSA-N 453.467 3.233 0 40 JGAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(F)cc1 9390835 BHIYQOCVQUZIPI-CQSZACIVSA-N 458.515 3.389 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccc(Cl)cc3C=C[C@H]21 9423211 YNZGIKOANAYCRQ-YSFYHYPLSA-N 450.922 3.445 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(OC)cc4)n[nH]3)n2N)cc1 9487260 DAZVHTICKMRMPL-UHFFFAOYSA-N 465.539 3.187 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)Nc1ccc(F)cc1F 9578698 PAZIGUQGYSICND-UHFFFAOYSA-N 486.479 3.245 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 9637149 HHBLQYWJXGSNCH-SFHVURJKSA-N 461.609 3.474 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9637573 RDBWOVYNSWRFHD-HXUWFJFHSA-N 498.649 3.088 0 40 JGAB CNC(=O)NC(=O)[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 9647576 YEIYNPBLIVKVKJ-HRNYAPDYSA-N 499.589 3.005 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9662494 JAWUSLKENRIBII-CQSZACIVSA-N 494.953 3.427 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1ccc2c(c1)OCCO2 9671519 RUFWUBVGGCIODF-OAHLLOKOSA-N 487.965 3.476 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)N(C)C)c1 9671810 MPCZTMAGXJVGNW-HXUWFJFHSA-N 466.003 3.166 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9672482 IMDLYOJYEXNPJZ-DEOSSOPVSA-N 486.494 3.138 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCc3ccc(Cl)cc3)CC2=O)cc1 9684064 UKAQAJASPYHEPK-GOSISDBHSA-N 478.014 3.082 0 40 JGAB O=C1COc2ccc(C(=O)COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2N1 9703565 SSQJWJFOUQZNLA-QFIPXVFZSA-N 488.496 3.281 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2C[C@H]2CCCO2)cc1 9724567 RRZWDXMSPCGFSO-GOSISDBHSA-N 479.562 3.210 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(Cc4cccs4)C3=O)[C@H](c3ccco3)C2)cc1 9788892 OXCYHFNNRPRQSU-IBGZPJMESA-N 492.513 3.018 0 40 JGAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCC[C@@H](c2nc3ccccc3s2)C1 9792089 BZILMUDLLIWMBS-OAHLLOKOSA-N 454.577 3.131 0 40 JGAB Cc1cccn2cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)nc12 9963999 LIJVGJPOEWSKNW-UHFFFAOYSA-N 471.564 3.006 0 40 JGAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N(C)[C@H]1CCS(=O)(=O)C1 10024674 AXFQUMJTWXXMNX-IWGBCORSSA-N 465.575 3.266 0 40 JGAB COc1cc2ncn(CCCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c(=O)c2cc1OC 10761654 WWLZHMQPYWIMQG-UHFFFAOYSA-N 478.549 3.071 0 40 JGAB Cc1ccc([C@@H](OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 12530625 PFYQXNZPIZXMMX-VPUSJEBWSA-N 480.630 3.468 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1OC 12758024 KAULQTNXKYKCGN-IBGZPJMESA-N 474.579 3.474 0 40 JGAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1Oc1ccccc1 12762669 OKBISIYRXGPGBR-RUZDIDTESA-N 473.529 3.402 0 40 JGAB COc1cc(C(=O)N[C@@H](C)C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)cc(OC)c1OC 12770677 OERMZKBMWFLKHH-HKUYNNGSSA-N 489.638 3.482 0 40 JGAB Cc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1 12796605 DQSOKGIVIHWIJP-UHFFFAOYSA-N 470.639 3.103 0 40 JGAB COC(=O)c1sccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12797827 QKBCDEBGKRIIHF-LBPRGKRZSA-N 487.397 3.337 0 40 JGAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCN1C[C@@H](C)O[C@H](C)C1 12807193 ADAHYFAXJWCJBE-ZACQAIPSSA-N 486.663 3.499 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12860325 PUXRQYVCIOVRFS-LJQANCHMSA-N 468.406 3.320 0 40 JGAB CCN(C(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 13128051 VMUFRIXZVAPYLG-KRWDZBQOSA-N 471.531 3.308 0 40 JGAB COc1cccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c1 13501606 GVQVLJBOTIUVER-UHFFFAOYSA-N 452.536 3.220 0 40 JGAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2CCc2ccccc2)CC1 13505456 URWSAGUTNLUYEE-QHCPKHFHSA-N 460.513 3.195 0 40 JGAB C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2 13557011 OAGQBZCINKZMEE-UZLBHIALSA-N 481.549 3.263 0 40 JGAB biogenic COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCC4)c1 13561494 AEESYNHIDBDEHN-UHFFFAOYSA-N 457.538 3.019 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)CC2)cc1 13693716 QBKBOZQEQGQFJV-UHFFFAOYSA-N 493.025 3.260 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 16033878 SIMFYZXFZBCMBN-SUWCGCSTSA-N 475.492 3.384 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2c(C)c(O)ccc12 16631536 QHEBLDYOJCALLI-IBGZPJMESA-N 453.491 3.487 0 40 JGAB CCOc1ccc(OCCCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 17912580 HCVVVJJQMBFHIK-UHFFFAOYSA-N 455.555 3.178 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)c1 18244719 PXZIMJLAIHKNKA-XGRCMKMKSA-N 462.502 3.333 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19529492 VFJSIKAHAMNZQK-HXFQDRMMSA-N 486.524 3.310 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19940321 YHFXWMQOXMWTGX-BVAGGSTKSA-N 499.619 3.222 0 40 JGAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5c(C)cccc5C)CC4)nc3s2)c1 21884537 PWRHADVCZYUAHD-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2ccc(F)cc2)cc1OC 22528623 IRAWSBGKGWCIFL-UHFFFAOYSA-N 450.532 3.439 0 40 JGAB COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc23)cc1 22610804 FMANKGLWDQURNY-UHFFFAOYSA-N 473.489 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1 22733008 MQLTXMSVRGGTNZ-UHFFFAOYSA-N 493.629 3.027 0 40 JGAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC 22928717 SWOREFISHDMMTL-HSZRJFAPSA-N 450.587 3.353 0 40 JGAB COc1cc(NS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)c(C(=O)O)cc1OC 23424730 VESMQWRYWHJINH-UHFFFAOYSA-N 450.252 3.208 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(Cc2ccc(Cl)s2)CC1 23640724 ULAHALJHNPOEQG-UHFFFAOYSA-N 474.435 3.454 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(C)s4)cs3)c2)CC1 24092052 MLIJYWWISQXTNP-UHFFFAOYSA-N 490.632 3.285 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1OC 27664711 XVEBUJUSSBMMGW-GOSISDBHSA-N 485.558 3.257 0 40 JGAB Cc1ccccc1[C@H](CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)NC(N)=O 29821030 NLVJGKWEZDIFMS-IZILLXMLSA-N 470.526 3.086 0 40 JGAB COc1cc2c(cc1OC)CN([C@@H](C)C(=O)N1CC(=O)Nc3cc(C(F)(F)F)ccc31)CC2 30674489 OARFTAHAQMMKDN-ZDUSSCGKSA-N 463.456 3.455 0 40 JGAB Cc1cc(C)cc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)c1 32615708 VROZXXSMNYFDPP-UHFFFAOYSA-N 465.535 3.205 0 40 JGAB Cc1ccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1NS(C)(=O)=O 32759192 CFMDTIHPHFTXOA-UHFFFAOYSA-N 476.908 3.396 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)CC1 33311966 AJKIMFQXNQCASD-UHFFFAOYSA-N 453.543 3.222 0 40 JGAB CCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(Cl)cc3F)ncn2)CC1 33312118 BHKWHFUSPXMXGQ-UHFFFAOYSA-N 451.955 3.352 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 36447705 LAMGRWYSAPCFFY-UHFFFAOYSA-N 477.608 3.125 0 40 JGAB O=C(Nc1nnc(NS(=O)(=O)c2ccccc2)s1)c1cccc(I)c1 40139409 LAKWTLCLDFTEAO-UHFFFAOYSA-N 486.316 3.196 0 40 JGAB CCCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O 57427229 GZADWEUHWGUXCB-UHFFFAOYSA-N 451.932 3.334 0 40 JGAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 58172416 XNRZDDURRLJZEF-UHFFFAOYSA-N 458.562 3.125 0 40 JGAB O=C1C[C@H](C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)CN1c1ccc(F)cc1F 62592030 GTCXFAOYWZZDEO-KRWDZBQOSA-N 489.544 3.082 0 40 JGAB CCS(=O)(=O)CCOc1ccc(S(=O)(=O)Nc2nc(-c3ccc(C)s3)ns2)cc1 62626431 IFBGQHGMBNRSIM-UHFFFAOYSA-N 473.623 3.189 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1 64986304 MWYQBZFQDNVMEC-QHCPKHFHSA-N 496.541 3.385 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)N1CCc2ccccc21 67219012 KUMKZSKBMUHRFV-UHFFFAOYSA-N 472.892 3.456 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287569 NEVGDJHIDCXJLX-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB CC(=O)c1ccc(N2CCN(c3ncc(C(=O)NCc4ccc(F)c(Cl)c4)c(N)n3)CC2)cc1 71772199 PWYMCOJMTWOCIS-UHFFFAOYSA-N 482.947 3.311 0 40 JGAB O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1cc(F)ccc1Cl 71772452 DLQRCAYVTOVAMM-UHFFFAOYSA-N 478.933 3.002 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222568681 PACPKDLMANSVHR-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223483465 PEALTEQSXCPGCI-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224785611 RQKGJOFQQVZJPC-UHFFFAOYSA-N 473.614 3.280 0 40 JGAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224844367 CDTDTFAACIFDGH-KRWDZBQOSA-N 465.566 3.422 0 40 JGAB CCOc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 225239992 CSRGOEBNRPIYSH-OAQYLSRUSA-N 482.558 3.237 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225372245 MXFHVDAHHRCGGI-RTBURBONSA-N 479.577 3.403 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225399356 WJTHKXYJLNAVCT-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccccc4OCC(=O)O)[C@H]3C[C@H]21 257217822 DATMGMYNDPAYRT-JHBZICRXSA-N 453.491 3.388 0 40 JGAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)[C@@H]3COCCN3C3CCOCC3)CC2)c1 257344933 ZZHGVGMNOLMCAY-QHCPKHFHSA-N 466.582 3.163 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261048461 ZRKGPIPJRQSPCZ-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)c1ccc(OC(=O)c2ccccc2Cl)cc1 408657570 ILQILPRLXDJQAT-SJAIHNDCSA-N 454.862 3.483 0 40 JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408670128 WSBVVGHUFGOCEE-NHQIJDEQSA-N 491.382 3.295 0 40 JGAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1C(=O)N1CCOCC1 408704896 VGXMPUIOQOIROS-UHFFFAOYSA-N 479.558 3.240 0 40 JGAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccn1 409156329 NMWLRPXKVQNBGN-UHFFFAOYSA-N 468.583 3.242 0 40 JGAB Cc1cnn(CCCOc2cccc(CN3CCOC[C@](O)(COc4ccc(F)cc4)C3)c2)c1 585272991 PZANCWIUSFSJLT-SANMLTNESA-N 469.557 3.442 0 40 JGAB O=C(Nc1ccc(CC(=O)N2CC[C@H](n3cncn3)C2)cc1)c1ccc(Br)cc1 1537757051 KHPGKHDBSPNBHF-IBGZPJMESA-N 454.328 3.309 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1F 1745163 ZRPFIDLBYYPRBM-XGHXRCDJSA-N 487.350 3.310 0 40 JGAB Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2091508 MYRTWMRQFUVQHY-NRFANRHFSA-N 460.486 3.262 0 40 JGAB biogenic Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2123418 QZAXRSTZJDCHEB-IBGZPJMESA-N 467.543 3.472 0 40 JGAB biogenic CCCOc1ccc(-c2nc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 2262683 VYOGNTJFMNVBIF-UYRXBGFRSA-N 453.520 3.180 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 2629684 BBBNAFIUTWEXEI-HRVJUDJTSA-N 467.522 3.027 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)NCc1ccc(Cl)cc1Cl 3292641 DTBJWUJUIWRDMM-UHFFFAOYSA-N 471.362 3.251 0 40 JGAB COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3395766 GJJCLQMQJOSDLH-UHFFFAOYSA-N 494.953 3.097 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 3548963 QGAAAPMGHWBYAG-VMPITWQZSA-N 450.944 3.330 0 40 JGAB O=C(O)c1sc(Br)c(I)c1I 8431180 GMTPVZPIKMYHFG-UHFFFAOYSA-N 458.840 3.418 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCC2 8600641 ZRBSEAKPKFHXNL-UHFFFAOYSA-N 461.609 3.269 0 40 JGAB CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1 8613647 RWEHNTAHIWNAGB-UHFFFAOYSA-N 462.890 3.454 0 40 JGAB CCCn1c(CCC(=O)NC2CCCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9202392 AUAVLSYXYCOQSH-UHFFFAOYSA-N 476.643 3.239 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc12 9219142 FESJSOOEYKIUST-UHFFFAOYSA-N 464.588 3.348 0 40 JGAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9387047 BBOYVMIWYQJJGW-FGZHOGPDSA-N 465.575 3.348 0 40 JGAB CCCCCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O 9439188 XBNSRFFEYVULAB-LJQANCHMSA-N 486.638 3.210 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCCn2nc(C)cc2C)cc1 9515603 ZVMCXNOFXOUROW-UHFFFAOYSA-N 456.568 3.154 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1C 9525925 QJVHTVKWCVIPSS-LJQANCHMSA-N 465.550 3.276 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 9588888 HSKAKVLIBANQMA-IBGZPJMESA-N 450.944 3.292 0 40 JGAB CSCC[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1nc2ccccc2[nH]1 9670590 MCKLPPIBZHMJBP-CJFMBICVSA-N 477.590 3.257 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cc2ccccc2o1 9727769 VGAHJAIDWGVCIG-MRXNPFEDSA-N 470.547 3.482 0 40 JGAB O=C(CNCCO)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@H]1c1ccco1 9781702 TUXYYMJQJVFWMN-QHCPKHFHSA-N 455.518 3.392 0 40 JGAB COc1ccc(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 9789398 QXURNZVHPZIMEY-UHFFFAOYSA-N 479.508 3.074 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2c(C)nn(C)c2C)NC(=O)N[C@@H]1c1ccc(Cl)cc1 10199300 VCXAQEUYBJZRCF-OAQYLSRUSA-N 474.945 3.037 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C)C(=O)NC3CCCC3)n2)cc1 12481001 VBCXNPHVQIRWQD-GOSISDBHSA-N 464.545 3.264 0 40 JGAB CC[C@@H](C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 12490848 LUSMKXKOCBQBGT-MJGOQNOKSA-N 468.583 3.215 0 40 JGAB CC(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)Oc2ccccc21 12681010 OMJVVYBVLJEDQU-XMMPIXPASA-N 473.485 3.098 0 40 JGAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12818717 PKYBGPWNFRXGBZ-BGYRXZFFSA-N 487.965 3.421 0 40 JGAB COc1cc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)cc(OC)c1Br 12852873 GHHRYIAIBWQIFH-UHFFFAOYSA-N 455.330 3.159 0 40 JGAB C[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc(Br)cc1 12869320 ITCLMJPJBNNLIO-CQSZACIVSA-N 456.296 3.238 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(I)cc2)cc1 12919919 GIHFCRDOAFRREV-IBGZPJMESA-N 450.320 3.403 0 40 JGAB Cc1ccc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1S(N)(=O)=O 16234102 CCTUSVJAHLSPIN-UHFFFAOYSA-N 480.468 3.285 0 40 JGAB COc1cn(CC(=O)Nc2ccc(C)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 17042280 WAGYXLUMZPZDBB-UHFFFAOYSA-N 464.541 3.265 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)cc2c1 19825441 DNZQSASMYUKGMU-UHFFFAOYSA-N 470.664 3.497 0 40 JGAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)ccc1Cl 20036504 KOOIQOKMWQMJPN-UHFFFAOYSA-N 452.916 3.453 0 40 JGAB O=C1CCc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)ccc2N1 23968196 RJORDNUYFLQASW-UHFFFAOYSA-N 495.580 3.276 0 40 JGAB O=C(Nc1ccc(-n2ccnc2)cc1)c1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)c[nH]1 24750054 YPRDCZPPDKDBJB-UHFFFAOYSA-N 473.518 3.439 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 24923850 SNRGGEXROJCRTF-QHCPKHFHSA-N 476.518 3.199 0 40 JGAB O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1 26841608 IUEMKRDNTIHXTN-ZBQZNYHESA-N 499.851 3.268 0 40 JGAB biogenic C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1F)C(=O)N(c1nccs1)C1CCCCC1 32879886 MGTOBGHDRDDUIU-CABCVRRESA-N 483.587 3.247 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCC1(c2ccccc2)CCC1 32882367 MTZMVCJUAVODPS-HXUWFJFHSA-N 490.647 3.096 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN(C)C(=O)OC(C)(C)C)c2)cc1 32913574 WYJUTQUBEXZCCR-UHFFFAOYSA-N 477.583 3.483 0 40 JGAB CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N=C2O)ccc1OCC(N)=O 35108477 HVVRJIRXMPIFPP-GZTJUZNOSA-N 453.520 3.183 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1 57486429 FHMFKPYCHTVOFX-UHFFFAOYSA-N 469.950 3.251 0 40 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CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc21 17316552 XHZNUHLVKVBGBQ-UHFFFAOYSA-N 465.597 3.184 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1Cl 20015268 VDFCUWNWSWQJMN-AWEZNQCLSA-N 470.975 3.254 0 40 JGAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20104532 YDGDDRSZYNVCKJ-HXUWFJFHSA-N 462.568 3.129 0 40 JGAB Cc1cccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1C 20193907 IDSYZTDYLSVUSS-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB Cc1ccc(OCC(=O)Nc2nnc(SCc3cc(=O)n4nc(C5CC5)sc4n3)s2)cc1 20983929 SSOWTOXLWLWRLC-UHFFFAOYSA-N 486.604 3.498 0 40 JGAB Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 21559460 HHRLUCDDWZZVLA-BCHFMIIMSA-N 468.550 3.271 0 40 JGAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(OC)cccc2OC)sc(C(=O)OC)c1C 22577292 RFVOXKCHBMEDPG-UHFFFAOYSA-N 466.537 3.164 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1 24014157 NXCKLMPYMHUBGA-UHFFFAOYSA-N 450.944 3.216 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613152 UFXOLGUFLRUKPR-UHFFFAOYSA-N 461.559 3.144 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN(C)C)Cc2ccco2)cc1 24647057 SYMWFIRFCQGFPP-UHFFFAOYSA-N 455.580 3.157 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)C1=O 24767422 XANIGMAUFWBDJC-XUZZJYLKSA-N 452.580 3.032 0 40 JGAB Cc1ccc(N2C(=O)N(CCS(=O)(=O)c3ccc(Br)cc3)C(=O)[C@H]2C)cc1 29845800 SIZFECPDOFEADF-CQSZACIVSA-N 451.342 3.389 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2c(Cl)nc3sccn23)NC(=O)N[C@@H]1c1ccccc1 30006067 XGQSNPQELJAFLK-QGZVFWFLSA-N 459.959 3.352 0 40 JGAB C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 31818443 GPFAFPWBANCXLX-GOSISDBHSA-N 464.516 3.412 0 40 JGAB C[C@H](C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 32741595 QVYGXKDOBWKSEG-BFUOFWGJSA-N 491.327 3.121 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CC2)s1 32859867 ZEZFIZJYEBPWST-UHFFFAOYSA-N 484.525 3.408 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@H](C(=O)N(C)C)c4ccccc4)CC3)cccc2c1 32899316 JRPPJKLSRPXSDT-DEOSSOPVSA-N 495.601 3.317 0 40 JGAB O=C(CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCC3)nnc12)NC1CCCCC1 33291983 KYQGGEVOFNPMPA-UHFFFAOYSA-N 496.637 3.034 0 40 JGAB Cc1ccc(S(=O)(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCCC2)cc1 33435731 NNYXZPOUWZBSIG-NMWGTECJSA-N 462.984 3.421 0 40 JGAB CCCc1noc(-c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2OC)n1 46020245 OTKZQGQUZCRNSQ-UHFFFAOYSA-N 460.531 3.348 0 40 JGAB COc1cccc(O[C@@H]2C(=O)N(CC(C)(C)N3CCOCC3)[C@H]2c2cc(OC)cc(OC)c2)c1 48235845 DILCZNGUEDBUDG-ZEQRLZLVSA-N 470.566 3.154 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1OC 49008873 KTKPMPFEJXQQIY-UHFFFAOYSA-N 485.953 3.493 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415139 BNUNJMKYPSGIDD-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB O=C(CN1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1cc(C(F)(F)F)ccc1Cl 57721409 BXLFABVFVCKUCV-UHFFFAOYSA-N 455.868 3.039 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)c1 67694919 UPYUDQMNGQXHOT-SFHVURJKSA-N 477.586 3.419 0 40 JGAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2cc1Cl 89609035 HHKZSIYVNXAOJB-UHFFFAOYSA-N 450.919 3.400 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 89861190 LPOVJXFBRCQYEQ-UHFFFAOYSA-N 476.554 3.180 0 40 JGAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100877313 BSFVOERALJXLNR-SJLPKXTDSA-N 456.296 3.055 0 40 JGAB CC(C)OC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)C)[C@H]1c1ccc(Br)cc1 101176154 DAZUGCLDGIPVCF-RYLXDESZSA-N 455.345 3.392 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1 222956147 DZORYJLQMRGWAR-FXAWDEMLSA-N 460.958 3.440 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)s2)cc1 223148750 SUWUIONYBPLFEL-UHFFFAOYSA-N 459.597 3.382 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc2ccccc2c1)c1ccc2c(c1)OCCO2 223635840 MPEDWJKOYYACEC-UHFFFAOYSA-N 484.574 3.352 0 40 JGAB CCc1ccc(OCCNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(CC)S2(=O)=O)cc1 224583330 OBURPKDAUUUSQK-UHFFFAOYSA-N 474.579 3.362 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224654000 BRPUDLKUAZAMDN-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225125985 LNWOAQPOZGFFTL-QHCPKHFHSA-N 473.639 3.258 0 40 JGAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1NS(C)(=O)=O 225493858 HVIVSBTXONDPTJ-VQTJNVASSA-N 457.581 3.275 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)COc3ccc(C)c(C)c3)s2)c1 225874499 YEIBCRFQNNLHGM-MRXNPFEDSA-N 460.581 3.461 0 40 JGAB COc1ccc(C)cc1NC(=O)CN1CCOC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257239629 HQDYDLCMTWSOCP-HSZRJFAPSA-N 459.930 3.323 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 408665198 QXPZCNRVPNLFIT-LJQANCHMSA-N 495.532 3.137 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1 408701673 CIEGOPKNGNFYLS-UHFFFAOYSA-N 457.596 3.078 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408933284 AGSCDZDECWKZLY-DDYRAIOVSA-N 474.991 3.440 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 409165428 YDCAEQHEJVAZMO-UHFFFAOYSA-N 473.986 3.375 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2CC)cc1 409367007 ZSRYYORPWSZSGZ-UHFFFAOYSA-N 485.541 3.275 0 40 JGAB O=C(NCc1ccc(Oc2cccnc2)c(F)c1)[C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 500118972 UNCYZUNZNHIIMZ-IBGZPJMESA-N 463.465 3.454 0 40 JGAB C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)CN1C(=O)CCc1ccc(N2CCCS2(=O)=O)cc1 1130074116 FWRSCHJCEKMCHG-IEBWSBKVSA-N 450.601 3.128 0 40 JGAB Cc1c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)nc2ccccn12 1565555715 GBJRFYYPFVMCDE-FIPFOOKPSA-N 481.556 3.075 0 40 JGAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1ccco1 2417551 ZQRLPCOBOXUCQF-UHFFFAOYSA-N 462.487 3.450 0 40 JGAB COc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3428044 BJIUDWQFBYMLSQ-OAQYLSRUSA-N 480.590 3.438 0 40 JGAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COc4ccccc4)C2)C3)cc1 5437775 ZZBNCPXLYAAQNB-PZJWPPBQSA-N 457.530 3.498 0 40 JGAB biogenic,in-vitro COc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)o2)cc1 8633876 ORSLBCWPPZXEDA-UHFFFAOYSA-N 474.564 3.261 0 40 JGAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1 9076731 RQVVARIZQOTJJM-UHFFFAOYSA-N 487.965 3.010 0 40 JGAB CN(C)C1(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)CCCCC1 9203962 WMQHASLWGLZSLD-UHFFFAOYSA-N 459.568 3.210 0 40 JGAB NC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1 9378792 RTDYPIHYCBBXDT-HXUWFJFHSA-N 460.563 3.374 0 40 JGAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(F)c1 9390823 DFJYIBFGEYRTFC-AWEZNQCLSA-N 458.515 3.389 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1 9439870 MINZLAJVROVBFZ-UHFFFAOYSA-N 492.532 3.195 0 40 JGAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccc(Br)cc1 9489257 ZSDBSCMJURXLSM-UHFFFAOYSA-N 489.351 3.211 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccncc1 9540869 YNNNDLFEZAPGTF-QFIPXVFZSA-N 491.544 3.069 0 40 JGAB CCCOc1ccc(C(=O)CCC(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)cc1 9633067 QFRIVKZIWVSWMH-UHFFFAOYSA-N 452.463 3.205 0 40 JGAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc2c(c1)OCCO2 9671307 MOZRDPNOWQYLRP-UHFFFAOYSA-N 460.895 3.238 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NC1CCCCCC1 9713814 WRBDDEJRWGUSFQ-UHFFFAOYSA-N 463.582 3.362 0 40 JGAB CC[C@]1(C)NC(=O)N(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)C1=O 9781915 VVMQZTXWSJSSGF-FNZWTVRRSA-N 461.566 3.203 0 40 JGAB COCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 10076212 MLJXBLAKQWEDBC-UHFFFAOYSA-N 453.369 3.109 0 40 JGAB O=C(COC(=O)c1ccc(COc2ccccc2)o1)NC(=O)Nc1ccc2c(c1)OCCO2 10562946 GWRGCFQQEMGWOY-UHFFFAOYSA-N 452.419 3.135 0 40 JGAB NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10692149 BJWACDOCOIGZTM-UHFFFAOYSA-N 470.378 3.273 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3nc(N)c4ccccc4n3)c2)cc1 11148700 WUJVZUCQAADSEK-UHFFFAOYSA-N 464.503 3.378 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCCC2)cc1 11998681 QBVHZVFVDCJFNK-HSZRJFAPSA-N 485.606 3.109 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 12071590 FWFABPZHHURZAG-UHFFFAOYSA-N 483.931 3.408 0 40 JGAB CCOc1cc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)cc(OCC)c1OCC 12529963 TXEDLJNICAMVNO-SFHVURJKSA-N 498.576 3.129 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12541851 JOAUGTHINRFBRY-UHFFFAOYSA-N 466.562 3.161 0 40 JGAB COc1cc(CN(C)C(=O)CN2C(=O)NC3(CCCCC3)C2=O)ccc1OCc1ccccc1 12594122 ROIYCEUYIWYTAL-UHFFFAOYSA-N 465.550 3.487 0 40 JGAB O=C(Nc1cc(Cl)ccc1N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12609798 BOCOTUSSQLADMQ-UHFFFAOYSA-N 467.950 3.353 0 40 JGAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC 12709268 IMOKPUNYZJZZSK-FQEVSTJZSA-N 451.523 3.436 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccccc1Br 12785929 JWHQCOHECHPVQT-GDBMZVCRSA-N 467.385 3.397 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 13063607 KCLNXOXMLYHQCX-CQSZACIVSA-N 450.451 3.037 0 40 JGAB O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1 13501270 YNUAURKJMZBKOX-UHFFFAOYSA-N 450.564 3.250 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507205 DHQLGTQWFAVGEG-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CCC(=O)NCc3cccs3)c(=O)c3sccc32)c1 13592980 NMSJTCYRSDQJNP-UHFFFAOYSA-N 496.614 3.248 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1 14803969 RYFWPVFVUGFEPY-UHFFFAOYSA-N 484.601 3.198 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1 15771698 WCNQORNHNZDHBC-UHFFFAOYSA-N 478.486 3.051 0 40 JGAB COc1cc(Br)c(CC(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1OC 16681166 LKVOCICENUAWAV-UHFFFAOYSA-N 488.334 3.270 0 40 JGAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19236407 PULQSBZJHYJIRB-DEOSSOPVSA-N 471.609 3.485 0 40 JGAB CCN(CC(=O)N[C@H](C)c1cccc(Br)c1)S(=O)(=O)c1cc(F)ccc1OC 20016011 KIRBNFBVBJPEKI-CYBMUJFWSA-N 473.364 3.485 0 40 JGAB CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 20214976 LBBPFJLQMVHBPT-UHFFFAOYSA-N 482.528 3.373 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2-n2ccnc2)CC1 20456098 SHDZRFREOKSCPC-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 21032110 OUUHQGCKVLXGOF-OAQYLSRUSA-N 474.579 3.231 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 22229050 QPVXIDUSMARNPE-UHFFFAOYSA-N 483.512 3.177 0 40 JGAB O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1)N1CCCCC1 22912267 YTLKPHHBCJXQKX-FQEVSTJZSA-N 485.679 3.117 0 40 JGAB C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCN(CCc2ccccc2)CC1 22931587 JYWHXCRYUTZIGH-QGZVFWFLSA-N 460.500 3.239 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)N1CCN(Cc2ccccc2)CC1 24610576 HESLVYNHVJZHMU-UHFFFAOYSA-N 476.042 3.226 0 40 JGAB CCN1C(=O)/C(=c2\sc3nc([C@@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)c2ccccc21 27024334 QQOVYXSAEYYRKD-NJJSHELJSA-N 461.374 3.494 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 27538807 MVTRELMJHQCJJI-QRWLVFNGSA-N 463.456 3.017 0 40 JGAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Br)cc2)cc1C 28209903 UPIKIAMGVAXEGG-INIZCTEOSA-N 467.341 3.085 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640136 ZKPJWWKEADZAIL-WBVHZDCISA-N 465.984 3.062 0 40 JGAB C[C@@H]1CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)C[C@@H](C)O1 32876782 NKYIEKAHZCBSAF-BRWVUGGUSA-N 455.584 3.333 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1 33937146 ICMADWDCQWNIEG-WMTXJRDZSA-N 496.612 3.225 0 40 JGAB CCCNc1nc(CSc2nc3ccccc3c(=O)n2CC(=O)OC)c(C(=O)OCC)s1 36612152 FFDWHGNNNPUSMW-UHFFFAOYSA-N 476.580 3.317 0 40 JGAB CCn1nccc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 36614610 MEGRYIVLNLTHAJ-UHFFFAOYSA-N 452.580 3.463 0 40 JGAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318470 DFYNRXVGTGDBJP-OAQYLSRUSA-N 472.586 3.155 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1 57328034 QLHZIKRMSDTHNT-RUDMXATFSA-N 459.955 3.490 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3O)CC2)cc1 57380568 HQSRBLMMCQLEGE-UHFFFAOYSA-N 460.534 3.414 0 40 JGAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)NCc1ccc(F)cc1F 57491644 OBCFSLJZGIGQPX-UHFFFAOYSA-N 461.877 3.462 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc(OC)c1 57494475 UKWPWBYHHQIGHT-UHFFFAOYSA-N 469.494 3.317 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CCN(c3ccccc3F)CC2)cc1 57671783 XPWPOOGKJWTTJY-QHCPKHFHSA-N 486.617 3.461 0 40 JGAB COc1ccc(C[C@H](NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c2ccc(OC)cc2)cc1 102432184 MDOPGGSVXLAVGF-HJOGWXRNSA-N 462.546 3.445 0 40 JGAB COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1O 102765586 JDDXPORSFCQZGP-CQOQZXRMSA-N 460.486 3.456 0 40 JGAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 104371510 DXNODFPKLPHVSB-DEDYPNTBSA-N 491.466 3.201 0 40 JGAB NC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222544673 PHPKCCNTZJBJPR-AWEZNQCLSA-N 470.378 3.061 0 40 JGAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223286004 WZSKOPIOTUWHHP-LEWJYISDSA-N 480.546 3.272 0 40 JGAB COc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 223497593 YBGMTTYJXXNPBB-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223565730 QCKYCAYNRFWJTN-KRWDZBQOSA-N 499.555 3.333 0 40 JGAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224264100 ANQWFOXOKIGVME-HXUWFJFHSA-N 454.976 3.251 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502250 ANRIKJLFRJMCSP-NRFANRHFSA-N 473.639 3.320 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 225515546 SFFOIDMYTCIUOG-VWLOTQADSA-N 462.546 3.469 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225541790 AYNYZLBVLPYGRM-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)CC(C)(C)O2 225799216 RAFJXXKEWZFPIY-ZDUSSCGKSA-N 454.574 3.112 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245230059 KVZJZJYOCXJZBP-PWSZPPJVSA-N 450.491 3.406 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245230376 QETOSKFACAUVHS-CNAKYOPWSA-N 471.573 3.408 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@@H]21 245231471 DAPPNHWZEJNIAA-PNZHAGTGSA-N 452.510 3.277 0 40 JGAB COc1cc(-c2nc3sc(=Cc4ccccc4Br)c(=O)n3n2)cc(OC)c1OC 254705442 ZSIXTOBQJXHOGS-UHFFFAOYSA-N 474.336 3.154 0 40 JGAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cn1 257204088 ASZTUXXAVQHIIM-VWLOTQADSA-N 462.481 3.365 0 40 JGAB O=C1COCC(=O)N1CCC(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257210675 BVRIJTYMXTZGHX-FQEVSTJZSA-N 475.467 3.130 0 40 JGAB O=C(C[C@H]1CN(C(=O)c2ccc(F)cc2F)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257213943 CJUKCFLBNAVGRQ-AOMKIAJQSA-N 462.468 3.263 0 40 JGAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)n1 257304604 SMJFMSSVXQCAGH-SANMLTNESA-N 465.598 3.046 0 40 JGAB C[C@H]1Cc2ccccc2N1CCCNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 260746101 RMWYQSRNYALXAH-KRWDZBQOSA-N 450.004 3.059 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(C)c2)cc2cc(Br)ccc21 408575518 DWVFWJWGLSWIDG-UHFFFAOYSA-N 487.354 3.187 0 40 JGAB Cc1c(Br)ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C 408661394 MPIHDDSWVFQZBD-UHFFFAOYSA-N 459.296 3.234 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OC)c(OC)c3)c2=O)=N1 409041077 ZBISQGOFLAXRFL-FNGUVFISSA-N 498.988 3.469 0 40 JGAB OC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 585270392 CFACRHBRHRKHEM-UHFFFAOYSA-N 461.002 3.457 0 40 JGAB CC(C)c1nnsc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643573102 PYKDQJPKBAYJPU-UHFFFAOYSA-N 480.590 3.321 0 40 JGAB CC(C)OC[C@@H](O)CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584260 KBMJNSQPYNLVSU-DEOSSOPVSA-N 482.625 3.298 0 40 JGAB CC(=O)N1CCC(CC(=O)Nc2nnc(C3CCC3)s2)(N2Cc3ccccc3C2=O)CC1 1548348232 IKCJDSXDQVPRJW-UHFFFAOYSA-N 453.568 3.171 0 40 JGAB CC(C)(C)c1cc(C(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)n(Cc2ccc(F)cc2)n1 2037845496 GHMJEBRVURMAHS-UHFFFAOYSA-N 490.523 3.412 0 40 JGAB CCOC(=O)c1c(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 714635 PXKUBXAZZBDHTQ-UHFFFAOYSA-N 456.973 3.374 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@@H]2CCCO2)cc1 907253 CPOIUYSYYNMLJJ-IBGZPJMESA-N 467.551 3.427 0 40 JGAB Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c(=O)c2c1C 2645437 XMRKAVBHXARAQN-UHFFFAOYSA-N 492.648 3.127 0 40 JGAB CCCCn1c(SCC(=O)N(C)Cc2cccs2)nc2cc(S(N)(=O)=O)ccc21 6346619 HORBEIXXFPITIA-UHFFFAOYSA-N 452.627 3.296 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(O)c1 6501420 ZRYICOVXMIPQKR-HXUWFJFHSA-N 466.542 3.208 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 6550963 CKKUQIQQSPNVQF-DVECYGJZSA-N 479.508 3.218 0 40 JGAB CC[C@H](C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 6821283 UTGZJQPCQATEFK-AWEZNQCLSA-N 470.975 3.476 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3CCCC3=O)ccc2N2CCCCC2)cc1 8706645 PEMLCKYZKHOLSN-UHFFFAOYSA-N 486.594 3.047 0 40 JGAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(Cc5ccco5)cnc4c23)CO1 9019670 SZFVUXJJRPBYDJ-UHFFFAOYSA-N 452.536 3.335 0 40 JGAB CC(C)n1nccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9056789 AWHDUZPJIVOWPV-UHFFFAOYSA-N 490.611 3.419 0 40 JGAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2n1 9244857 CNUKFNILHSUCPX-UHFFFAOYSA-N 468.362 3.235 0 40 JGAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 9255942 VPLLINTZODSSCE-JOCHJYFZSA-N 498.626 3.313 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)C1 9439249 TYKREIIZYPHFMG-CEXWTWQISA-N 470.591 3.488 0 40 JGAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C 9467569 DHCBJIWVXMPMES-JOCHJYFZSA-N 457.552 3.202 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(-n4cnnn4)c3)ccc2OC)cc1 9492197 IYLXRPOJIDMCMG-UHFFFAOYSA-N 494.533 3.123 0 40 JGAB O=C(OCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 9575993 FQGSEATYHZXYLE-UHFFFAOYSA-N 497.356 3.191 0 40 JGAB COCCCn1c(C)cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 9583147 AJKJJVSAOTUMOM-MHZLTWQESA-N 493.560 3.009 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9664876 YETLCEAJEFOMHA-LJQANCHMSA-N 450.516 3.008 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1 9666054 IAXSYOUSXFZJEX-RLWLMLJZSA-N 472.501 3.433 0 40 JGAB COc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)CC2)c1 9671833 CPXCNOYHUPJXIN-IBGZPJMESA-N 457.596 3.221 0 40 JGAB CC1=NN(Cc2ccc(F)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2[C@H]1C 9707527 OEHDXWQGJXUDKN-HNNXBMFYSA-N 464.476 3.180 0 40 JGAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9712059 VMQYQFAOIRPEEH-UHFFFAOYSA-N 450.582 3.216 0 40 JGAB CCCCOc1ccc(S(=O)(=O)Oc2cc(=O)n(-c3ccc(F)cc3)nc2C(=O)OCC)cc1 9761659 PISCFWKRWZNSCB-UHFFFAOYSA-N 490.509 3.495 0 40 JGAB Cc1ccc2cccc(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2n1 9833330 WWNOQOQYWCISFP-UHFFFAOYSA-N 481.574 3.384 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O 9952074 MBUAMINJDIHZDC-KUHUBIRLSA-N 461.547 3.460 0 40 JGAB O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 9974116 JGFLZTVUTVTXKB-WOJBJXKFSA-N 478.413 3.069 0 40 JGAB Cc1nn(CCCC(=O)n2cc(I)cn2)c(C)c1I 12372197 OHPXDTXJSLSLDH-UHFFFAOYSA-N 484.079 3.026 0 40 JGAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12567870 NEKXLVCVBAXGJJ-QHCPKHFHSA-N 489.594 3.226 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)CC1 12599093 KRVCGBHCJLOXDK-IBGZPJMESA-N 478.611 3.072 0 40 JGAB CCn1c(CCC(=O)NCCc2cccc(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 12627254 DJSUZHBRQRYLBR-UHFFFAOYSA-N 463.003 3.251 0 40 JGAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 12789435 JLLHXASDLDJPCU-UHFFFAOYSA-N 468.573 3.026 0 40 JGAB COc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)o2)cc1S(=O)(=O)N1CCCC1 12930505 XSMPRSYOVSZMTM-UHFFFAOYSA-N 461.565 3.435 0 40 JGAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1csc(-c2ccc(F)cc2)n1 13007780 XYMHCAZKZZKUKZ-UHFFFAOYSA-N 461.540 3.412 0 40 JGAB CCCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(Br)ccc2OC)c1 13096351 DDFQUBRIFPIEQG-UHFFFAOYSA-N 455.374 3.418 0 40 JGAB CN(C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12)[C@@H]1CCS(=O)(=O)C1 13116201 BUFLHASSOZKCGW-CQSZACIVSA-N 451.570 3.235 0 40 JGAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506721 LISGEDHZFJMPTJ-HSZRJFAPSA-N 479.489 3.164 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(CCc2ccncc2)CC1 13723503 QYCUFDRJNNCSHY-UHFFFAOYSA-N 485.540 3.326 0 40 JGAB biogenic Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5cc(C)ccc5C)CC4)nc3s2)c1 21884535 CATUMZDMJZAKIW-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccco3)c2=O)=N1 22739381 XSERKXULBMXWET-VOSMRYOYSA-N 482.558 3.189 0 40 JGAB COc1ccc(OC)c([C@@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)c1 22928742 CBZHOUKTDIVIJH-QHCPKHFHSA-N 450.587 3.353 0 40 JGAB Clc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1 22928915 LGXBFZKEWUSZQT-GOTSBHOMSA-N 452.990 3.413 0 40 JGAB Clc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1 22928918 LGXBFZKEWUSZQT-DHIUTWEWSA-N 452.990 3.413 0 40 JGAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)Nc1ccc2c(c1)OCO2 23968144 GJWGLQIUVIDEPT-MRXNPFEDSA-N 499.568 3.264 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(=O)N4CCCC4)c3)C2)s1 29280825 QJWPIZDZNDDMIO-SFHVURJKSA-N 461.609 3.332 0 40 JGAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(c2ccc(O)cc2)CC1 33029241 TTXFTTCVZPQYSZ-HHHXNRCGSA-N 456.546 3.162 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C 34887486 OXYPMHICWRZCLZ-JYJNAYRXSA-N 460.552 3.314 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N[C@@H](c1ccccc1)c1cccs1 35392761 TWQOJPWSRRQDKM-NRFANRHFSA-N 461.634 3.022 0 40 JGAB CS(=O)(=O)c1cccc(NC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)c1 40012705 NHPUHSACOFCREO-UHFFFAOYSA-N 455.561 3.261 0 40 JGAB CC(C)(NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 62621099 KIDGWBUBNWKETR-UHFFFAOYSA-N 487.441 3.447 0 40 JGAB CCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1 67337450 LOSWHOFAKSLEMK-UHFFFAOYSA-N 487.670 3.435 0 40 JGAB Cc1sc2ncn(CCC(=O)NCc3nnc4c(Cl)cc(C(F)(F)F)cn34)c(=O)c2c1C 70038947 QWDKCRXHDFJUGG-UHFFFAOYSA-N 484.891 3.496 0 40 JGAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)sc1C 72191733 FKMRBPUFVQUXQF-UHFFFAOYSA-N 495.428 3.312 0 40 JGAB CN(C)C(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 83843960 IJMGSVNOLMZSLR-IXDOJHRFSA-N 461.971 3.233 0 40 JGAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 84544618 DLKPJABDSRXRKJ-ZRZAMGCNSA-N 454.530 3.166 0 40 JGAB CCOC(=O)/C=c1/s/c(=C\c2ccc(SC)cc2)c(=O)n1CC(=O)Nc1ccc(CC)cc1 96400470 AZZIGUGTUJQHIE-IZMQQWDGSA-N 482.627 3.005 0 40 JGAB CCS(=O)(=O)[C@](Br)(I)[C@@H](O)c1cccc(Cl)c1 96521086 KDPWRKWDBNZDNT-VHSXEESVSA-N 453.523 3.292 0 40 JGAB COc1ccc(-c2cc(N3CCN([C@@H]4CC(=O)N(c5ccc(F)cc5)C4=O)CC3)nc(C)n2)cc1 100209891 TVSHWWIEZMYRNF-HSZRJFAPSA-N 475.524 3.054 0 40 JGAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccccc1)c1ccc(F)cc1 101343135 AQLPQJINIGJQOO-FQEVSTJZSA-N 478.427 3.233 0 40 JGAB C[C@@]12N=c3s/c(=C\c4ccc(F)cc4)c(=O)n3[C@@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 103089499 XAJFBXDHJJFSFZ-IGOFBUGVSA-N 485.540 3.464 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)c2ccc(Br)cc21 110062925 YZUGEAQORUXXIJ-NRFANRHFSA-N 472.339 3.436 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222424139 PIPSSZUNYGGBCX-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c2ccccc2O1 222684287 GHOSBFPKCDMHDN-HSZRJFAPSA-N 496.541 3.142 0 40 JGAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCC2)c1 223805869 VZVYSHITADCIOC-PTUXOGIPSA-N 465.594 3.112 0 40 JGAB Cc1cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Cl 224341045 DZTHMWIUJNJEFU-QGZVFWFLSA-N 466.987 3.395 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224366917 UUZQOIQYFYBFHT-HXUWFJFHSA-N 483.993 3.189 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224528635 DMQPHNDDLLMQLB-JOCHJYFZSA-N 489.638 3.022 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccco3)s2)cc1 225549430 ZZATXHRRSVBJQF-UHFFFAOYSA-N 497.558 3.423 0 40 JGAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)[C@H](c2ccc(OC(C)C)cc2)C1 257221883 DQYBLCJDXKKBPL-QFIPXVFZSA-N 453.539 3.089 0 40 JGAB Cn1cc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)C[C@H](Cc4cnccn4)C3)cn2)cn1 257268119 MKHRXXRWXVNSEZ-QFIPXVFZSA-N 467.577 3.089 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3CC)CC2=O)cc1 408657237 OMLASGMBURVIQT-IBGZPJMESA-N 452.507 3.351 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408662930 NAGYPWICRIPJDF-MBBIILEFSA-N 474.513 3.355 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408915145 VISXNSNJBKOBDL-UHFFFAOYSA-N 490.578 3.453 0 40 JGAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 517820653 KCPLXCJFGWNHTC-JOCHJYFZSA-N 454.958 3.298 0 40 JGAB CCc1noc(-c2ccc(CCNC(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc2)n1 524402714 DIHWNQATPHZPAW-UHFFFAOYSA-N 459.432 3.402 0 40 JGAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)cc2)CC(=O)N1 643559423 WFPFWQRHWWDAJG-HNNXBMFYSA-N 461.921 3.029 0 40 JGAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)N(CCO)Cc3ccccc3)ccc21 643583810 AXHKCSVOLVSFQX-UHFFFAOYSA-N 467.610 3.354 0 40 JGAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cccc(OC(F)F)c3)CC1)CC(=O)N2CC1CC1 1772596546 QYOUCVFUFJBCOM-UHFFFAOYSA-N 480.537 3.120 0 40 JGAB COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 1087723 QBGLQLKLSKZRQW-UHFFFAOYSA-N 453.491 3.426 0 40 JGAB biogenic,in-vitro CCCCCCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c2ccccc2c1=O 2652279 IKYZEYDBJJFRPR-UHFFFAOYSA-N 496.589 3.421 0 40 JGAB Cc1nnc(SCc2nc(-c3ccccc3)oc2CSc2nnc(C)c(O)n2)nc1O 3098571 NWPMJKFHMLAYOM-UHFFFAOYSA-N 455.525 3.324 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 8438695 YYAOBRGONBPWAM-CNSVBDKNSA-N 484.599 3.267 0 40 JGAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8901505 RFXIFLLVTDWPJK-OAQYLSRUSA-N 484.647 3.107 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 9193436 QGUJWMDPPFOCAG-HNNXBMFYSA-N 488.031 3.164 0 40 JGAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c1 9412640 FQWXSEPKAXZPMX-OAHLLOKOSA-N 456.524 3.418 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)c(OC)c1 9412762 NWZIFELSOLRUKW-UHFFFAOYSA-N 486.550 3.427 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c(C)c1 9506749 DTXCXRGIUSVSGK-GDLZYMKVSA-N 498.583 3.357 0 40 JGAB CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 9507718 NGVARHFEPHSECE-UHFFFAOYSA-N 471.000 3.004 0 40 JGAB Cc1ccc(C)c(CN2N=C(c3ccc(Cl)cc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 9707489 MCEPINJEIUIWNB-UHFFFAOYSA-N 462.941 3.128 0 40 JGAB Cc1nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n(C2CCCCC2)c1C 9715290 BQTIBMDLTHHWMJ-UHFFFAOYSA-N 450.630 3.104 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9725174 ZKEIXIXQAWBARL-UHFFFAOYSA-N 498.026 3.161 0 40 JGAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 9957094 IQGFKOHETFSVLJ-KOSHJBKYSA-N 499.589 3.408 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10498498 VKVHBDPAWBWJQT-UHFFFAOYSA-N 466.563 3.414 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)n(-c2ccccc2)n1 10913491 XJKVIEUYAMQPAK-UHFFFAOYSA-N 459.506 3.131 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccccc2F)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12390911 CBJAQSFBFXUGCO-GOSISDBHSA-N 475.524 3.433 0 40 JGAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C[C@@H]2CCCO2)C(=O)C(=O)NC2CCCC2)cc1 12640712 GLVKINLWNKQOSX-GOTSBHOMSA-N 467.566 3.012 0 40 JGAB O=C(CN1CCC(NC(=O)NC2CCCCC2)CC1)Nc1cccc(I)c1 12644460 MGPQBYCQYHNBMC-UHFFFAOYSA-N 484.382 3.326 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 12745886 WORJIUUOCNHCBC-NHCUHLMSSA-N 494.617 3.024 0 40 JGAB O=C(c1ccccc1)c1ccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 12781411 VUPLWNMMFCRGSW-DEOSSOPVSA-N 456.498 3.042 0 40 JGAB CC(C)[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NC(N)=O 12814307 PSULVEPYSLJIJB-QGZVFWFLSA-N 463.947 3.463 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)NC2CCC(NS(=O)(=O)c3cc(C)ccc3C)CC2)c1 12817446 NMZPPYWECKOSGH-UHFFFAOYSA-N 450.626 3.488 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 13102855 GYLMKBGVNPIZKA-HXUWFJFHSA-N 470.522 3.103 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 13495531 ICMADWDCQWNIEG-FIXSFTCYSA-N 496.612 3.225 0 40 JGAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500767 HDOAQYPCBYVSGJ-NRFANRHFSA-N 456.591 3.394 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1ccccc1CN1C(=O)CNC1=O)c1ccc(Cl)c(Cl)c1 14014311 LBHDOXAZUVCGEY-GFCCVEGCSA-N 464.305 3.079 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCc3sccc3[C@H]1c1ccccc1)C2=O 15034261 MYNJZPWEEPAPKQ-BFDGSKQISA-N 452.580 3.228 0 40 JGAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1C(=O)NC1CC1 15524173 PSLMYYSVTCNAOL-UHFFFAOYSA-N 461.488 3.143 0 40 JGAB COc1ccc2c(COC(=O)[C@@H](CCSC)N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc(=O)oc2c1 16361655 MCPBGRSFIMXQKB-CEXWTWQISA-N 473.547 3.142 0 40 JGAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1cc(OC)c(OC)c(OC)c1 16790335 XWRJGJMKEXVEEJ-QGZVFWFLSA-N 453.447 3.077 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)CC1 18233061 OKVVZKIIZZQKJX-UHFFFAOYSA-N 496.541 3.473 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)cc2c1 19824796 CHCZFDNVVDIXIG-UHFFFAOYSA-N 472.655 3.268 0 40 JGAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 21637826 ZUQSTNPVWQSXLO-OAQYLSRUSA-N 461.653 3.451 0 40 JGAB CN(C(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O)[C@]1(c2ccccc2Cl)CCCCC1=O 21713336 FYTLSWYEDFIKFG-SANMLTNESA-N 496.947 3.366 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)Nc1ccc(Cl)cn1 21728527 XPAZZBSYWMDINL-INIZCTEOSA-N 488.013 3.287 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)n3cc(C)ccc3n2)[C@H]1c1ccc(OC)cc1 22218091 FGKXIUAWXVTXFC-PXDATVDWSA-N 463.534 3.445 0 40 JGAB O=C(NCCS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 22998096 LZROWDLFXAGSEA-UHFFFAOYSA-N 463.603 3.153 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 23845297 JTAZDROERUKDBL-DHZHZOJOSA-N 459.587 3.327 0 40 JGAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2C1 23989690 UCDDCPCYTHRLIJ-HNNXBMFYSA-N 463.925 3.221 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1 24715781 GQZFNXBFIYVFLK-UHFFFAOYSA-N 483.638 3.252 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25107012 WDGYEMBXRODVQF-UZUQRXQVSA-N 495.027 3.354 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1 30567689 ZNTPXWIQYVTJDR-UHFFFAOYSA-N 452.580 3.342 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 30914369 HOFVXZIBLUEZQN-CQSZACIVSA-N 484.906 3.367 0 40 JGAB CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 32930021 OSBWIFMMWLUOHX-SFHVURJKSA-N 461.540 3.172 0 40 JGAB CCOc1cc(C(=O)N2CCN(C(=O)c3cccc(OC)c3)CC2)cc(OCC)c1OCC 36390910 CPGWAUIFVORAIB-UHFFFAOYSA-N 456.539 3.490 0 40 JGAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 36441086 KKINUOVBSURAPM-HSZRJFAPSA-N 487.672 3.290 0 40 JGAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4c(cccc4NC(C)=O)C3)nc12 40155858 CAKCFWPXMDQEFK-UHFFFAOYSA-N 492.605 3.191 0 40 JGAB COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccc(Cl)c4)CC3)nc2s1 41085881 VQNOBVYGOURNQA-UHFFFAOYSA-N 495.992 3.438 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1 57489633 ZPSJPYIXPUNHMU-UHFFFAOYSA-N 463.515 3.338 0 40 JGAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc3c(ccn3CCN3CCOCC3)c2)CC1=O 84144662 DKMUGPHSMNFDAW-NRFANRHFSA-N 476.577 3.282 0 40 JGAB Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)N3CCN(Cc4ccncc4)CC3)c12 89567391 AFSJFFIYRGJDTK-UHFFFAOYSA-N 453.550 3.354 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 102528404 DWVWCOLTXWWVDE-JOCHJYFZSA-N 454.486 3.479 0 40 JGAB O=c1nc2n(c(O)c1C(c1ccc(Cl)cc1)c1c(O)n3c(nc1=O)SCCC3)CCCS2 102799665 UAYCSIBBMAZQQU-UHFFFAOYSA-N 490.994 3.036 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222482100 CCIITROLYRVECU-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCC1 222704214 PQXVXNCXZRSQOA-OAHLLOKOSA-N 462.593 3.455 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223567729 QQCRNDWOFSWZSF-FQEVSTJZSA-N 481.618 3.468 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224289882 GSVXVWKGKLMUFV-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2Cl)CC1 224928943 WUWWGPSQLBFUHD-UHFFFAOYSA-N 463.003 3.129 0 40 JGAB Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(I)c1 225015193 WNZXFMIMYOVIAN-UHFFFAOYSA-N 464.303 3.286 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 225186418 UJUWDPJPDXDECH-FQEVSTJZSA-N 495.601 3.054 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](CC)c3ccc(S(C)(=O)=O)cc3)ccc21 225734032 HQJDWOIITUTNCS-KRWDZBQOSA-N 468.622 3.306 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 229679175 FJMWXYDYEBSDBJ-NDBXHCKUSA-N 481.508 3.465 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260717158 FLYLVFGIIHEFHW-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261022527 WDPHMJVAENQJJC-UXHICEINSA-N 489.638 3.102 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccccc2Br)c1 408571744 DYHNZQCBTHAAPS-UHFFFAOYSA-N 491.411 3.114 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408624596 SXYKHZUJGWVYFH-GOSISDBHSA-N 466.563 3.113 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(C)c1 408661372 MMZOBQRIESDYFG-RCQCCBJZSA-N 474.557 3.428 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1OC 409102987 CFECNDROZSGFCK-KZVLXBEFSA-N 491.613 3.121 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)c1 409356596 HUUJDSNHGIYLQI-UHFFFAOYSA-N 497.577 3.051 0 40 JGAB COc1cccc(CNC(=O)c2nc3c(s2)CCN(S(=O)(=O)c2sccc2C)CC3)c1 1260064836 SMMUFGVTJLRBBB-UHFFFAOYSA-N 477.633 3.241 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)o2)cc1 922236 DOMHEYWZCLMSDX-UHFFFAOYSA-N 474.608 3.218 0 40 JGAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1 2316694 FAPMPIOTOAOJMB-UHFFFAOYSA-N 485.374 3.455 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 2445807 KYKQEKMECXUNNF-XXPWESIGSA-N 451.910 3.088 0 40 JGAB CC(C)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1ccc2c(c1)OCO2 3410459 GJDBQGHHZALDOF-KRWDZBQOSA-N 472.485 3.444 0 40 JGAB CCOc1ccc(CCNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1OCC 4793268 VALNNKPNSYCOAE-UHFFFAOYSA-N 459.568 3.078 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc32)cc1 6161869 QGBAYLKYKVUKGF-QGZVFWFLSA-N 498.996 3.093 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c1 6259853 CKNHEHGGFFJNQZ-INIZCTEOSA-N 496.541 3.336 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 6550961 CKKUQIQQSPNVQF-YADARESESA-N 479.508 3.218 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)Nc3ccccc3F)c1)C2=O 8744955 PNSFCRSFIGNNDC-WNSKOXEYSA-N 488.541 3.066 0 40 JGAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(Br)c2)CC1 8831655 XSJJTOSESZDGBU-UHFFFAOYSA-N 461.385 3.244 0 40 JGAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]n2)c1 8845553 MJDBSOZMRHAQFK-UHFFFAOYSA-N 464.507 3.242 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 8877966 BWRZVSXGUWXJNX-AATRIKPKSA-N 498.935 3.326 0 40 JGAB CCOc1ccc(-n2c(-c3ccc(OC)c(Cl)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9110990 VXVRELVAVKMREP-UHFFFAOYSA-N 479.924 3.403 0 40 JGAB O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9127519 YKRSVJMEHVIBMD-UHFFFAOYSA-N 484.905 3.181 0 40 JGAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(F)c(F)c4)n3N)[nH]n2)cc1 9540808 OPTWNIBTKXCFAF-UHFFFAOYSA-N 457.466 3.067 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc1 9634656 IUCZJQILBGPWCX-UHFFFAOYSA-N 452.561 3.433 0 40 JGAB CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)CNC(=O)c3cccc(Cl)c3)nnc12 9672456 SCUBBHNCWVRYJP-UHFFFAOYSA-N 481.940 3.217 0 40 JGAB CCn1c(CN2CCCc3cc(C)ccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9798029 KMFDTNKXSRSWJV-UHFFFAOYSA-N 454.596 3.338 0 40 JGAB COc1ccc(OCCNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 10291427 HPHBKCYYJOABGM-UHFFFAOYSA-N 460.596 3.388 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496796 GHCROGJSNHEZNU-MSZDEVHKSA-N 462.452 3.483 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496887 ADXRQEPQUMLPQE-QPXQOZNCSA-N 460.502 3.080 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2cn3ccsc3n2)cc1 12540292 QXTWKQREIOOXAR-DEOSSOPVSA-N 473.514 3.231 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)C2(CCCCC2)C(=O)N1 12550551 RQDTZBAJJKUYKP-UHFFFAOYSA-N 481.603 3.276 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)c(Cl)c3)cc2)C[C@@H](C)O1 12746457 WFANARBXMAVALV-ZIAGYGMSSA-N 456.923 3.295 0 40 JGAB CCCOc1c(Br)cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC 12804653 XQSNPCOSRYAPBN-UHFFFAOYSA-N 478.299 3.212 0 40 JGAB CN(CCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccc(F)cc1 12994438 CDHGEEDNEDQQAM-UHFFFAOYSA-N 467.994 3.224 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccccc5)c4n3)C2)cc1OC 13083740 WQFPPNISGAHDHH-SFHVURJKSA-N 474.521 3.012 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)C1 13121222 WNYSERHPWJIIKI-CALCHBBNSA-N 455.580 3.498 0 40 JGAB COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 13534443 JEERIPZKQZTPPQ-IBGZPJMESA-N 462.333 3.234 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nnc(SCc4cccnc4)n3C)CC2)cc1 13565103 XQVLVLXJYAGQHN-UHFFFAOYSA-N 486.623 3.029 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c1 15811077 ADWZMTFZZRGEBT-IBGZPJMESA-N 467.591 3.423 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1Br 16010063 JQKGTBJADLDGQF-SUWCGCSTSA-N 470.298 3.019 0 40 JGAB CC[C@H]1c2ccsc2CCN1C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 16109985 MWNOKEUOPBZYJC-SFHVURJKSA-N 489.619 3.367 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 16450905 YOKWCGWJDSSVMR-JXMROGBWSA-N 483.634 3.098 0 40 JGAB O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1ccc2c(c1)OCO2 16843110 NNQGTOFATXSLBK-UHFFFAOYSA-N 469.910 3.204 0 40 JGAB COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1 16973624 VORUVPCCRXKJRK-UHFFFAOYSA-N 470.985 3.346 0 40 JGAB Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)c(C)c1 17025858 OBQBUDXQLSAINF-UHFFFAOYSA-N 456.543 3.179 0 40 JGAB O=C(NCCSCc1ccccc1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20105595 SOBSDJGTIHYZNH-UHFFFAOYSA-N 469.028 3.165 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccccc1 20568938 YMVXSCPSDMBBTG-WPNIOXTASA-N 456.470 3.010 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20768668 MRLPUJKTDOKPNA-UHFFFAOYSA-N 458.989 3.002 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)c(OC)c1 21184977 HKVCEBQNMWUELJ-UHFFFAOYSA-N 470.533 3.309 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)c1 22539875 PQDNHRUKRYWLOX-HNNXBMFYSA-N 450.532 3.121 0 40 JGAB CN1CCN([C@@H](CNc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c2cccs2)CC1 22799849 LJFXKUYRXFUDQR-SFHVURJKSA-N 470.002 3.224 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)c2)c(=O)n(-c2ccccc2)n1C 23118090 ZAAGJXALGHVBQQ-QHCPKHFHSA-N 496.523 3.457 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1 23956973 CPUSPWKOVBWZEX-VWLOTQADSA-N 479.602 3.315 0 40 JGAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 26100337 QRYRKYAPWYRBEU-UHFFFAOYSA-N 464.635 3.088 0 40 JGAB COC(=O)c1occc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 27346171 FFKQJNJBHZJAPI-UHFFFAOYSA-N 466.865 3.245 0 40 JGAB Cc1nn(Cn2ccc(C(=O)N3CCN(c4ccccc4F)CC3)n2)c(C)c1Br 27973620 MMPVELDDVWYTLI-UHFFFAOYSA-N 461.339 3.066 0 40 JGAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 31527203 KGRZGISNRQQMLJ-HSZRJFAPSA-N 455.624 3.390 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)C1CCN(S(C)(=O)=O)CC1 32885630 OASNNOORHQIMIY-UHFFFAOYSA-N 458.609 3.231 0 40 JGAB CCOC(=O)C1=C(CN(Cc2ccc(O)cc2)C2CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 32936857 VWMKMDFXXMQVBP-HSZRJFAPSA-N 451.523 3.237 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H]([C@@H](C)O)N[C@]12C(=O)Nc1ccc(Cl)cc12 35828160 ZXKMVIOQPIHHBP-XKZLZBQESA-N 450.322 3.147 0 40 JGAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Cc5ccccc5)CC4)nc3s2)c1 41077554 KKIITJUUQIZFRL-UHFFFAOYSA-N 459.575 3.013 0 40 JGAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccc(Cl)cc3)c2c1=O 48988123 WDHGHSWIEIHFHQ-UHFFFAOYSA-N 450.926 3.481 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1 57292070 WGKRWGBIHZGUFY-UHFFFAOYSA-N 478.618 3.268 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415667 UGDNHBSDJLNJAP-HSZRJFAPSA-N 452.530 3.127 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1 57426578 TXVRDYPKQKJIMJ-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 65095690 MIBUKYMRHOIHTE-UHFFFAOYSA-N 454.918 3.333 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287010 XEFXRJDTFLQUKN-DEOSSOPVSA-N 496.633 3.410 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287566 NRVULFPNCILSEU-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)COc4ccccc4)cc3)[C@H]2CO)cc1 72321339 NYMWVGZNDXXDJC-SHQCIBLASA-N 476.529 3.174 0 40 JGAB biogenic,in-vitro C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CCOc2ccccc2Cl)CC1 95946964 QEJHSAQLWOIGSE-OAHLLOKOSA-N 477.030 3.013 0 40 JGAB CCn1c(CN[C@@H](C)c2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 97981903 ZNLKICMHQGEOCW-HNNXBMFYSA-N 464.538 3.206 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC2)cc1 100790197 ZKOWOPXRYQYJKH-SEDAZVQISA-N 477.671 3.161 0 40 JGAB COc1cc(C(=O)/N=c2\c(C)cccn2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 100862675 IUSFPAVMVUSQNB-SOYKGTTHSA-N 496.516 3.278 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@H]43)n2)cc1OC 101261185 VUUJNOSMWGMYLH-PMACEKPBSA-N 480.456 3.085 0 40 JGAB C[C@H](C(=O)Nc1cccc(Br)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 104100184 ZFVVNYBFSJLQTB-HUUCEWRRSA-N 473.371 3.472 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 222885277 XUNUSUDJDLABMZ-MRXNPFEDSA-N 485.528 3.217 0 40 JGAB COc1cccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)c1 223048748 YTKQWROFJWIARD-QGZVFWFLSA-N 458.555 3.423 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)c1cc(OC)ccc1OC 223726019 MSHZMPTUQIHYNK-YWZLYKJASA-N 450.557 3.134 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223849584 OTTCLQKDXVPEIM-CHWSQXEVSA-N 493.434 3.429 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224107137 GYTYHXLFOBAGRO-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2 224403898 FOVVAVKNLPQGRR-UHFFFAOYSA-N 469.357 3.405 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224567450 XPYJMJHHTHVBFF-QFIPXVFZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224858126 YKIGVIHMDKYJJJ-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225391392 RXCWIDZZOOXVTJ-QGZVFWFLSA-N 488.009 3.423 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671326 POALLKQCPNQTOU-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3C)c2)n1 226054715 YBUHGQWVVQGLIB-UHFFFAOYSA-N 484.578 3.006 0 40 JGAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cscn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257258588 KURHBUWWRPJFDC-LGKPFJOYSA-N 471.554 3.102 0 40 JGAB CC(C)c1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 257291306 QGLIAKXBSMGKDC-DNQXCXABSA-N 473.577 3.438 0 40 JGAB O[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2cccc(OCCN3CCCCC3)c2)C1 257335357 YJVBICHFJGBJHF-GDLZYMKVSA-N 478.681 3.310 0 40 JGAB CCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 260752004 WTNOVOAWBGUPTL-HSZRJFAPSA-N 452.532 3.358 0 40 JGAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1 408616140 WMLMNAWMGPDBGK-FQEVSTJZSA-N 467.566 3.135 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCc1ccccn1 408636882 VLLPFBMSRQLXSQ-UHFFFAOYSA-N 471.966 3.177 0 40 JGAB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408650526 BFTKIYASIIAUHW-LJQANCHMSA-N 487.512 3.463 0 40 JGAB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OS(=O)(=O)c1ccccc1 408890297 RAECKRBBNICMEH-STZFKDTASA-N 464.524 3.233 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1ccnc1 585273748 UGCPXNXOYZJWDK-HHHXNRCGSA-N 481.593 3.312 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)CCc3ccnn3C)C2)C1=O 643561267 DCHBKZRFOMOUKP-SANMLTNESA-N 452.599 3.225 0 40 JGAB O=C(c1ccc2nc[nH]c2c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575217 LECODTZNIHXYHV-UHFFFAOYSA-N 476.577 3.483 0 40 JGAB COc1cccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)c1 1615120435 LBMCHUGFEYRJGK-LOSJGSFVSA-N 470.610 3.116 0 40 JGAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1 927487 SJPKQSXBCLWLOX-UHFFFAOYSA-N 462.554 3.489 0 40 JGAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)NC[C@H]1CCCO1 2964298 GCEWYWYAGWSFSV-VGOFRKELSA-N 487.585 3.398 0 40 JGAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc(=O)oc2c1C 3416140 CRIKQLWAWJDHQJ-UHFFFAOYSA-N 491.949 3.441 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(C2CCCC2)[C@H](C)C(=O)NC2CCCCC2)cc1 6551010 HOOKKBKJFAPFCK-AONNBLCTSA-N 475.655 3.291 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 8678197 ULAOATONUCFLQD-DEOSSOPVSA-N 460.534 3.233 0 40 JGAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1OCC 8937391 WCJLKSBVRQRMSV-CQSZACIVSA-N 465.524 3.097 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 8966055 NBKVTGWRAYMFND-UHFFFAOYSA-N 471.579 3.120 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2c(C)nc3ccccc3c2C)sc(C(=O)NC)c1C 9671301 JBDFBCLDWRYHGB-UHFFFAOYSA-N 497.573 3.482 0 40 JGAB COc1ccc(/C=C(\C(=O)N2CCN(c3ccccc3F)CC2)n2ccccc2=O)cc1OC 9849716 RQXPTLIWLKTYHC-OQKWZONESA-N 463.509 3.352 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 10130936 JYRLTLTZENSLGZ-ZIAGYGMSSA-N 462.547 3.022 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444277 IFPFJPVPZRJSGJ-MRXNPFEDSA-N 455.478 3.009 0 40 JGAB CCCCn1c(=O)c2ccccc2n2c(SC[C@H](O)COc3ccc(OC)cc3)nnc12 12558038 BLPRVJHASLFGRU-MRXNPFEDSA-N 454.552 3.385 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N(C)C)CC2)c(C)c1 12770741 ZEKBLEDSZCPAAR-FQEVSTJZSA-N 463.669 3.493 0 40 JGAB C[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C 12894450 DUUXCWILNBTAMT-CXAGYDPISA-N 472.929 3.135 0 40 JGAB COc1ccc(NC(=O)COc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2OC)cc1 12904925 LHYULPLVNUZSTP-FQEVSTJZSA-N 478.501 3.291 0 40 JGAB CCOc1ccc(OCCSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12980876 GGBGRBNTZMXUBC-UHFFFAOYSA-N 478.636 3.039 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCC2)cc1 12982360 JVSKGOUMZDRGBJ-XMMPIXPASA-N 489.638 3.106 0 40 JGAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)c(C)nc2c1 12995341 KVSVLHCAVGYRDK-UHFFFAOYSA-N 453.564 3.315 0 40 JGAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccnn1Cc1ccc(Br)cc1 13002974 SBIBNBDMHANKHI-UHFFFAOYSA-N 455.312 3.448 0 40 JGAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1 13029689 CEZBZAWGYVVPGD-NVQXNPDNSA-N 491.592 3.248 0 40 JGAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1 13079338 HCYRQIPJDGSLHG-UHFFFAOYSA-N 453.929 3.285 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2OCC)sc(C(=O)N(CC)CC)c1C 13129615 KSUNKCYNJPGBMP-UHFFFAOYSA-N 491.566 3.304 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1 13151029 UOIWELRSSCYQBO-HSZRJFAPSA-N 499.589 3.085 0 40 JGAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499677 SGAIOHAAJQPJOY-RBBKRZOGSA-N 468.602 3.036 0 40 JGAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2cccs2)cc1 13508607 QSDJTZGWCBLQAW-DEOSSOPVSA-N 493.589 3.429 0 40 JGAB Cn1c(N)c(-c2csc(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)n2)c(=O)n(C)c1=O 14110512 LHEKJCROCMWDCC-INIZCTEOSA-N 482.953 3.392 0 40 JGAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 14122425 JDDZSFGEISPPQY-INIZCTEOSA-N 457.943 3.467 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1 15345356 QYPSUFWCKOFXDU-UHFFFAOYSA-N 455.624 3.138 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 19502052 PUFMKGQDADJRKF-OYSWMMLKSA-N 482.508 3.149 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(OC)c1OC 20459543 SXCNCWZVSZQBIZ-OAQYLSRUSA-N 490.622 3.003 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccccc1 20636897 JEWROYZIFQSRGT-WOJBJXKFSA-N 474.483 3.234 0 40 JGAB CN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 21736425 YIAKWPPHEWNWHL-HSZRJFAPSA-N 492.981 3.365 0 40 JGAB Cn1c(=O)c2c(ncn2[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n(C)c1=O 21984133 JACDWTVFFOERLJ-INIZCTEOSA-N 491.857 3.334 0 40 JGAB CCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1OC 22032790 GORUFTCXWFVEJB-UHFFFAOYSA-N 464.268 3.227 0 40 JGAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 22251614 DZDKCBASEHCKCL-UHFFFAOYSA-N 451.976 3.015 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 22991101 JCZYOFZTAPQCPR-KDOFPFPSSA-N 467.385 3.488 0 40 JGAB O=C(CN1CCSc2ccccc21)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 27347369 OSZJTFKMCOEGTG-UHFFFAOYSA-N 457.621 3.363 0 40 JGAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCc2ccccc2Cl)s1 27912921 IJGDQANVJIAOBA-UHFFFAOYSA-N 459.944 3.477 0 40 JGAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)ccc1OC(F)F 32768695 DCAIHBMQTLSOFH-CQSZACIVSA-N 460.524 3.075 0 40 JGAB CCN(CC)CCNC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)c1 32935108 UAPQLMNTGJIUKU-IBGZPJMESA-N 454.546 3.197 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)c(OC)c1 33326440 NPYGGVJXLJUXLU-LJQANCHMSA-N 467.590 3.259 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3ccc(C)cc3)C2=O)o1 34737423 ZTBZCWDBGPWALD-MOSHPQCFSA-N 489.484 3.485 0 40 JGAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cs1 35361630 QYVFTQGNCXFANI-UHFFFAOYSA-N 486.619 3.219 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)cc1 35597664 FOQQIDJDGKICSH-UHFFFAOYSA-N 458.515 3.146 0 40 JGAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21 36358810 XEDAFVWQZHBNJA-IBGZPJMESA-N 462.428 3.238 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2csc(NC(=O)c3cnccn3)n2)CC1 38740124 NYXAXQYKSQESSH-UHFFFAOYSA-N 456.959 3.039 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1C 57491255 XJOGERCGRKAICF-UHFFFAOYSA-N 463.515 3.241 0 40 JGAB CCc1ccccc1N1C[C@@H](C(=O)N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)CC1=O 58147278 CZDSPLUJKJTKSN-VWNXMTODSA-N 475.637 3.058 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1C 64986315 UAPCAICPDKLJKY-HSZRJFAPSA-N 496.541 3.385 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)CC1 67237193 ARVXEJKDHUANOG-UHFFFAOYSA-N 468.579 3.224 0 40 JGAB O=c1occ(CN2CCCCCC2)c(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 79479151 FJENYWYPXGUESC-UHFFFAOYSA-N 466.504 3.457 0 40 JGAB Cc1nc(CN2[C@@]3(CCN(S(=O)(=O)c4cccc(F)c4)C3)c3ccccc3S2(=O)=O)cs1 96143223 GJKGXAPHEVLIIH-OAQYLSRUSA-N 493.607 3.085 0 40 JGAB CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc(F)c(Cl)c3)C2)cc1 97105724 HKTMPSPXGHWCRS-SFHVURJKSA-N 459.952 3.351 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1ccc2[nH]nnc2c1 97996043 WUNSRFDFPLXXPE-CXUHLZMHSA-N 459.434 3.026 0 40 JGAB O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc2c(c1)OCO2 102926152 YDUOFDJNCPEJHC-DEOSSOPVSA-N 483.568 3.450 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C1=O 106744003 XUDZYWKBYKYBRF-PDGQHHTCSA-N 477.516 3.062 0 40 JGAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153057 YYWOECRZTOJZNB-BJKOFHAPSA-N 463.607 3.186 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223166554 RQYQFGHHCPYBFM-LJQANCHMSA-N 486.421 3.313 0 40 JGAB COc1ccccc1N(CCCC(=O)NCCSCc1ccccc1F)S(C)(=O)=O 224039752 GIMHDGONMIGJEZ-UHFFFAOYSA-N 454.589 3.430 0 40 JGAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224353091 FMWWNAFSXIYTAZ-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224368554 GCRFICKUZMDPSR-UHFFFAOYSA-N 495.439 3.495 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccc2c(c1)OCO2 224757695 KLDIVSXLVVENAP-UHFFFAOYSA-N 468.531 3.190 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225221092 YCGUZJPVGOTQKD-RTBURBONSA-N 477.602 3.232 0 40 JGAB CCc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 225247003 DQSDBEBYJSMIEB-OAQYLSRUSA-N 466.559 3.401 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 226080779 AQODOQSERQMHDC-UHFFFAOYSA-N 474.579 3.149 0 40 JGAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 250582227 ORPQEOSMDFBWJP-RZTYQLBFSA-N 464.905 3.396 0 40 JGAB O=C(CCCn1cccn1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257217783 DAOTUMDQXOBEID-UHFFFAOYSA-N 489.016 3.253 0 40 JGAB C[C@]1(C2CCN(Cc3ccccc3OCC(=O)O)CC2)CN(Cc2ccccc2)C(=O)CO1 257218818 DENJCBPBUGDBPK-AREMUKBSSA-N 452.551 3.180 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 261024767 WKMCNWHAKXPNDS-RTWAWAEBSA-N 487.666 3.390 0 40 JGAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c(C)c1 408576250 GANHMFUXHOZTOC-NZQKXSOJSA-N 479.577 3.277 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2CC)cc1 408596019 MJOKRSHYFCLTOV-UHFFFAOYSA-N 499.568 3.317 0 40 JGAB COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 408615373 POKYJMCDWMASFG-UHFFFAOYSA-N 495.557 3.193 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)cc1 408618357 FVRBZRBPTOLZFZ-UHFFFAOYSA-N 451.504 3.119 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1 408639784 ZJHSZOAZCIDWDQ-IBGZPJMESA-N 453.491 3.431 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2F)cc1 409058271 NJAJSFTWRDDGNY-UHFFFAOYSA-N 455.511 3.063 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1cccc(F)c1 409135108 PWKTZDCNMKXFFF-FYJGNVAPSA-N 486.521 3.308 0 40 JGAB Cc1cncc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)c1 643561337 GAWOZAIDQYORFQ-QFIPXVFZSA-N 478.637 3.399 0 40 JGAB COc1ccnc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)c1 643571733 SBGKIBMQYXOXIH-UHFFFAOYSA-N 467.566 3.322 0 40 JGAB COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O 1178016 ZUSXLJOFGSTBTJ-POHAHGRESA-N 451.660 3.483 0 40 JGAB C[C@@H](CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 1267799 FAQIUCXZJMBDFK-CYBMUJFWSA-N 456.597 3.062 0 40 JGAB O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NCc1ccc2c(c1)OCO2 2619022 FNZOOQKDIHNESO-VAWYXSNFSA-N 494.525 3.301 0 40 JGAB CN(CC(=O)OCC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 3302106 BZSYVAZYMFDXHS-UHFFFAOYSA-N 465.742 3.449 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 3329838 KYRBSDGWTWFJPD-JOCHJYFZSA-N 485.993 3.208 0 40 JGAB C[C@@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCOCC1 4236676 NJBYXQCXAWUUBT-BQFZYXLFSA-N 474.598 3.038 0 40 JGAB biogenic,in-vitro O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 5664896 HUHVPBKTTFVAQF-QILISPFLSA-N 462.454 3.012 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1 8729198 VIJVCYHNNLBPRX-RHSMWYFYSA-N 481.416 3.420 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C 9125670 KYAVAEMHEQKWAO-UHFFFAOYSA-N 478.567 3.436 0 40 JGAB Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 9186301 LUBADUYVRJGHAH-UHFFFAOYSA-N 498.539 3.063 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1Cl 9190914 VBNWNJZBFVCUCZ-APWZRJJASA-N 491.997 3.097 0 40 JGAB Nn1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nnc1[C@@H]1COc2ccccc2O1 9507022 JQDHSYVQFBLUJK-INIZCTEOSA-N 466.350 3.220 0 40 JGAB CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)c1ccccc1 9519730 PJTVPNZADDMOFV-UHFFFAOYSA-N 453.564 3.091 0 40 JGAB CCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)nc12 9599656 CLNQWNPGQMZPNS-UHFFFAOYSA-N 477.608 3.395 0 40 JGAB Nc1nc(COC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)nc(Nc2ccccc2)n1 9716878 NVYUNFOBHQLCFQ-INIZCTEOSA-N 466.929 3.446 0 40 JGAB Cc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCCCC1 9739110 ULVFVXQZDHHMEE-UHFFFAOYSA-N 464.617 3.002 0 40 JGAB CCN(C(=O)CSc1nc(C)c(C)n1C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9794491 VXBMHXCQAHWJDQ-UHFFFAOYSA-N 496.637 3.241 0 40 JGAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10186990 VWSRRVLGAAOGEF-OAHLLOKOSA-N 477.589 3.435 0 40 JGAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11075108 NFSNZPYJNMPIDD-QHCPKHFHSA-N 465.575 3.017 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 12673142 JOMRPZKTBKJUMN-CALCHBBNSA-N 480.517 3.226 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CC[C@@H]2CCCC[C@H]2C1 12692464 ISZYXDQGYHVINQ-ICSRJNTNSA-N 462.612 3.287 0 40 JGAB O=C(/C=C/c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12777291 YFEJLBSGTCLTTQ-QPJJXVBHSA-N 471.323 3.274 0 40 JGAB Cc1nc(-c2cccs2)sc1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 12805087 SXCFXZRWPJBMHG-UHFFFAOYSA-N 463.606 3.131 0 40 JGAB CCN(CC(=O)Nc1ccccc1I)C[C@@H]1COc2ccccc2O1 12971709 ZZCBUCYNSLCIOL-CQSZACIVSA-N 452.292 3.392 0 40 JGAB CC(C)CN(C(=O)CCc1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12989597 OZNFCVWYXLVCRD-UHFFFAOYSA-N 454.958 3.442 0 40 JGAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N[C@@H]1CCCc2ccccc21 13120148 ZCRBQQLETQMDBK-JOCHJYFZSA-N 477.996 3.202 0 40 JGAB CCOc1ccc(-c2nc(COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)cs2)cc1OC 13145515 OLHGHVITJQOSNH-IAGOWNOFSA-N 458.536 3.436 0 40 JGAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2)Nc1nccs1 13501739 BAGRHERFBIYTQJ-UHFFFAOYSA-N 472.567 3.115 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713407 LLNGOPFVZGBMQW-JOCHJYFZSA-N 493.651 3.353 0 40 JGAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 14084563 CLZLIHPTBURGJX-SFHVURJKSA-N 452.942 3.310 0 40 JGAB COCCN(C(=O)CSc1ncnc2scc(-c3ccc(C)cc3)c12)[C@@H]1CCS(=O)(=O)C1 14202155 YNXBEIUDMTZLRV-QGZVFWFLSA-N 491.660 3.421 0 40 JGAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 15227682 RDBHECKZJPRCEZ-UHFFFAOYSA-N 455.624 3.354 0 40 JGAB CS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1OCCOc1ccccc1 15819500 FOVJVHTYZDVFCG-UHFFFAOYSA-N 469.515 3.343 0 40 JGAB O=C(CSc1nc(O)c2cnn(CCO)c2n1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 15881245 PCDBEDKMADMMPI-QGZVFWFLSA-N 498.565 3.195 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 19236996 GRSNZIXTAIBHDL-SGDZTBBFSA-N 498.535 3.328 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005566 DGWXSVIJCHHWQP-NRFANRHFSA-N 498.557 3.019 0 40 JGAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20393627 MJSAKDXPDBZBOB-QHCPKHFHSA-N 464.518 3.078 0 40 JGAB CCc1nn2c(C)c(C(=O)N3CCN(CC)CC3)nnc2c1-c1ccc(Br)cc1 20672896 PTVVPJXLTXBKDR-UHFFFAOYSA-N 457.376 3.202 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 22231006 FQVSDRUVYYCBFX-UHFFFAOYSA-N 498.601 3.408 0 40 JGAB O=C(NCCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 22505763 ULJMQYPHGRBORK-CQSZACIVSA-N 475.405 3.409 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997474 MWWCZUYURUTEGM-LJQANCHMSA-N 457.527 3.331 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)n2)cc1 23116866 AKCAUKMVSHOJRP-UHFFFAOYSA-N 458.565 3.482 0 40 JGAB CCCN(CC1=C(C(=O)OCC)[C@@H](c2ccco2)NC(=O)N1)Cc1nnc(-c2cccs2)o1 23955601 BVQOJJGVHVPNSY-LJQANCHMSA-N 471.539 3.474 0 40 JGAB CCCCNc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccc(C(=O)NC)cc1 24759277 GYBAJAOSIIFYIB-NTEUORMPSA-N 458.584 3.160 0 40 JGAB CCOc1cc2c(cc1C[S@](=O)CC(=O)N1CCN(c3ccc(F)cc3)CC1)O[C@@H](C)C2 24830355 HYCKZZPOOWNISO-UJQZNKFNSA-N 460.571 3.145 0 40 JGAB CCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC 26779510 LBCXOIDBZBEAFV-PXLXIMEGSA-N 463.559 3.146 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 32721186 SUIXVBDHNQZOFK-UHFFFAOYSA-N 475.567 3.467 0 40 JGAB Cc1noc(C)c1COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 32741688 APJCJGJVFUSFSS-SFHVURJKSA-N 456.524 3.071 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1 32882116 NOCFQBSTZXKDQD-NRFANRHFSA-N 490.025 3.312 0 40 JGAB O=C(Nc1nc(-c2ccco2)cs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32931483 BKPBNZIDVJXCQO-UHFFFAOYSA-N 475.548 3.214 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccsc3)C2=O)cc(OC)c1OC 33472515 PHQNSVZCKZPGSV-LICLKQGHSA-N 462.549 3.169 0 40 JGAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 36437918 JDGXDARIIQRTTA-YJBOKZPZSA-N 460.460 3.124 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)c(OC)c1 38487211 PLYZITDKZOOXAC-UHFFFAOYSA-N 472.505 3.083 0 40 JGAB CCOc1ccc(-n2c(CN[C@@H](C)c3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1 49597278 UJBNYFWAOZNDOR-KRWDZBQOSA-N 478.574 3.283 0 40 JGAB C[C@H](c1cccc(S(N)(=O)=O)c1)N(C)CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 58296886 APTDWSBKJXAPOF-GFCCVEGCSA-N 466.535 3.367 0 40 JGAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 62274235 BXOMQFORJVQXJE-XMMPIXPASA-N 487.622 3.240 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccco3)c(=O)c21 64817460 YVZKSXSWYIYKEN-UHFFFAOYSA-N 453.524 3.302 0 40 JGAB C[C@H](CN1CCN(C(=O)[C@@H](C)n2cnc3ccccc32)CC1)OC(=O)[C@@H](C)n1cnc2ccccc21 69924233 BUXWLKOGUWFXNN-NJDAHSKKSA-N 488.592 3.284 0 40 JGAB CCC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 95945932 VIMNVUMRDJMVQI-GOSISDBHSA-N 461.540 3.172 0 40 JGAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3ccc4ccn(C)c4c3)C2=O)cc1OC 96222197 XAVOUQQWRACBCP-SFHVURJKSA-N 450.495 3.035 0 40 JGAB biogenic Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)Cn3c4cccc3=O)cc2)c1 100750412 YBBQNWRHBKOWAL-ICSRJNTNSA-N 463.559 3.217 0 40 JGAB biogenic COC(=O)Cn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(C)(=O)=O)ccc21 100876557 UVMJSNBBXIAKJD-FCQUAONHSA-N 454.529 3.174 0 40 JGAB COc1ccc([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(OC)c(OC)c4)cnn32)cc1 102810682 KIVOSLIZZIPUPI-GOSISDBHSA-N 450.451 3.145 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1ccc2ccccc2c1)c1ccc2c(c1)OCCO2 222811464 MQAXOPLWGUXHOW-UHFFFAOYSA-N 454.548 3.474 0 40 JGAB CCc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224012652 RUVVSGDOQAZZIQ-HNNXBMFYSA-N 454.976 3.261 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225223869 KXYWDRHMIXQABH-IBGZPJMESA-N 459.612 3.048 0 40 JGAB Cc1ccc(CN(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226014820 LAKMRTFWEQJJPX-UHFFFAOYSA-N 465.575 3.161 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)Cn2ccnc2)CC[C@@H]1Oc1ccc(F)cc1 257270238 MTGXDBQUWPUCBR-URXFXBBRSA-N 464.541 3.367 0 40 JGAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408591427 MGLNSHSCYGWVEK-UHFFFAOYSA-N 459.911 3.257 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(Cl)c(Cl)c1 408624263 RZATVJOCBYXAJM-UHFFFAOYSA-N 474.385 3.243 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408825009 ISLMXUGAHQGWJS-PRWBYUBPSA-N 498.988 3.474 0 40 JGAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1C 409062087 NECSZQOKDYPEQU-WQRHYEAKSA-N 456.520 3.168 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1OC 409096780 KNPDHDSWRINEEM-GOOXQAOHSA-N 491.613 3.121 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)cc1 409359731 XUEMQGDOYBYDRV-ODLFYWEKSA-N 456.476 3.304 0 40 JGAB COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)cc1 585270104 FBWZKRKZOLAQHQ-NDEPHWFRSA-N 481.637 3.155 0 40 JGAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cnnc1 585272655 VGCYPCLLFKMCGJ-UHFFFAOYSA-N 452.555 3.080 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1 832118 ZJCHGJRZNURLNH-UHFFFAOYSA-N 465.575 3.239 0 40 JGAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)c1 2655366 JJMCTPHFFYPQAQ-UHFFFAOYSA-N 490.541 3.233 0 40 JGAB CN(C)c1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc5ccccc45)CO[C@H]23)cc1 3841730 IBHYNYSAJIYBTC-OLKYXYMISA-N 461.518 3.419 0 40 JGAB biogenic,in-vitro CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]c2c1 6152862 MJSFDGQYGZQIME-UHFFFAOYSA-N 460.581 3.477 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCCCCC1)OCCO3 6445534 XTCWHOMMHBYRTP-DEOSSOPVSA-N 490.539 3.439 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6501389 SDCRPRJJMXKNKI-MRXNPFEDSA-N 478.018 3.348 0 40 JGAB O=C(c1nn(-c2ccc(Cl)cc2)s/c1=N\S(=O)(=O)c1ccc(F)cc1)N1CCCC1 8773590 AUHFNSCLNKRRLM-NKFKGCMQSA-N 466.947 3.252 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 8862207 CRVJOPZIGJMZEP-UHFFFAOYSA-N 488.569 3.375 0 40 JGAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccc(F)cc2)CC1 8918492 DXXQLYMJCMYACN-JXFKEZNVSA-N 492.592 3.057 0 40 JGAB biogenic Cc1ccc(-c2nn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3nc(C)sc23)c(C)c1 8955801 KCDCSABFSTXWCE-UHFFFAOYSA-N 462.531 3.490 0 40 JGAB CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C\c2ccc(F)cc2)s/c1=C\C(=O)c1cccc(Cl)c1 9128335 ACPWPMUQWFIECU-IJIUSJEQSA-N 472.969 3.109 0 40 JGAB COCCNC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9238742 NMYLTYFRWXVFOS-QZTJIDSGSA-N 459.959 3.129 0 40 JGAB O=C(NCCCn1cnc2ccccc21)c1cccc(S(=O)(=O)NCc2cccs2)c1 9378112 GFWKBGUOKLKPGZ-UHFFFAOYSA-N 454.577 3.396 0 40 JGAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1 9463470 WZYYRBWBSCVDRS-NRLZKTNLSA-N 493.629 3.083 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)C1=O 9492538 SHKSUTWHBXAFDP-VWLOTQADSA-N 475.574 3.342 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccccc2F)c1 9493385 KZIYNEUXWBIJPF-JLHYYAGUSA-N 474.602 3.260 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 9533602 STDFDCRDLFOSSE-NDEPHWFRSA-N 499.523 3.485 0 40 JGAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(F)c4)nn23)cc1 9578442 RORQVVBOXYYLNO-UHFFFAOYSA-N 464.526 3.275 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4)nn23)cc1 9578569 YBRNBDHOMIKQPL-UHFFFAOYSA-N 476.562 3.145 0 40 JGAB Cc1sc2ncnc(N[C@@H](C)C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C 9580930 GMBMFEXGLZYSHF-HNNXBMFYSA-N 491.614 3.171 0 40 JGAB O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9662059 WNNUQAAWMQTRMX-UHFFFAOYSA-N 467.956 3.233 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccccc1F 9664804 OSJHZEKKLVSVDN-UHFFFAOYSA-N 469.538 3.231 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9671342 BBAFTZXFBQOBAK-UHFFFAOYSA-N 477.542 3.348 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2c(Cl)cccc2Cl)n(C)c1=O 9707556 AVDRKVBJBQNMAR-UHFFFAOYSA-N 487.322 3.304 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NCC(=O)N2CC(=O)Nc3ccccc32)cc1 9727314 UQJYLRXRJIVZRT-UHFFFAOYSA-N 458.518 3.065 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@H](CC)c5ccccc5)CC4)ncnc32)cc1 9851538 NCHCSPOMIIGHSQ-JOCHJYFZSA-N 471.565 3.452 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 9866074 AVUUYMFEUNOBGL-QUGAMOGWSA-N 465.598 3.301 0 40 JGAB N#Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 9974189 YDWRXJCFUMRTDE-RTWAWAEBSA-N 458.426 3.033 0 40 JGAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1 10385420 BUNZMPHNMWWPBT-MOPGFXCFSA-N 471.602 3.108 0 40 JGAB CCn1c(CSc2nc(-c3cccs3)n[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12531771 SBOBKUGMMOBTTG-UHFFFAOYSA-N 490.636 3.216 0 40 JGAB COc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)cc1 12559697 RVAYAUXTMIDHDL-QFIPXVFZSA-N 468.579 3.123 0 40 JGAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc1 12604727 LPXBWGCPKFZBEU-ONCXSQPRSA-N 454.508 3.409 0 40 JGAB biogenic,in-vitro CC(C)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 12800113 SLMAWSJTBWMSDI-UHFFFAOYSA-N 461.550 3.095 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N(C)Cc2ccc(F)cc2F)C(C)C)c1 12821350 VNOSQSRRDBUGME-QFIPXVFZSA-N 495.592 3.408 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12851374 LYDPRUMCJZLCSW-OAHLLOKOSA-N 499.814 3.187 0 40 JGAB O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12881205 DBKKVCMNKWVGEK-UHFFFAOYSA-N 484.553 3.253 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)n1C 12940312 UBSWDTFCYSNHPS-UHFFFAOYSA-N 498.605 3.078 0 40 JGAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c(C)nc2c1 12997808 IJUJYARLNHEUAL-UHFFFAOYSA-N 459.955 3.352 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(OCC)c(OCC)c1 13010204 AREPWROKXFHWKY-UHFFFAOYSA-N 451.479 3.459 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc4ccccc34)CC2)c(C)c1 13056570 PNKWJIIOLFEKFH-UHFFFAOYSA-N 466.559 3.147 0 40 JGAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3cccc(F)c3)NC(C)=O)CC2)cc1 13085214 WWWPGHSFURSBPN-HSZRJFAPSA-N 470.545 3.084 0 40 JGAB O=C(CCSc1ccccc1)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1 13129683 BOBJEHNOXWNIEP-UHFFFAOYSA-N 469.346 3.092 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 13138327 GOIKDJXOGUMMKK-UHFFFAOYSA-N 488.484 3.004 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(Cl)cc4c3OCOC4)c2)C[C@@H](C)O1 13146481 MOKSWKADLDNHMF-HUUCEWRRSA-N 481.954 3.361 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(F)ccc3F)cc2)C1 13149710 LTUOMKMRTXFGSL-GASCZTMLSA-N 466.506 3.427 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1OC 14186392 VCEGHEQBBKWKJS-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB COc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 14241222 MXNSNMZADXQRHG-UHFFFAOYSA-N 459.351 3.252 0 40 JGAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccccc4F)c(C)n3n2)cc1 15882125 MPRULQQLOFTUDM-UHFFFAOYSA-N 453.499 3.211 0 40 JGAB COCCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1 16046193 LRSCSDYBWMLEEA-LJQANCHMSA-N 469.542 3.439 0 40 JGAB Cc1c(C(=O)OCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc2ccc(F)cc12 16122614 YQMRIHCBMXBIMA-UHFFFAOYSA-N 463.483 3.137 0 40 JGAB CCCOc1ccc(C(=O)[C@H]2[C@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 16732027 BUIIKNLRUVDFSL-FGSXEWAUSA-N 480.439 3.366 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1c2c(nc3ccc(C)cc13)CCCC2)[C@@H]1CCS(=O)(=O)C1 16903996 HIFDJOFWALNPMS-DLBZAZTESA-N 458.580 3.003 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 19818351 GHTSQVGJBOXEOW-VXKWHMMOSA-N 467.522 3.292 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1OC 20460639 HELBAISHFYEEQD-XYOKQWHBSA-N 476.551 3.157 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1)S(C)(=O)=O 21209444 HTUSFDCLZVHVLJ-UHFFFAOYSA-N 456.524 3.314 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1 22271256 RTQQQFUWJSXPSB-XMMPIXPASA-N 452.576 3.334 0 40 JGAB COc1ccc(F)cc1CN1CCN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1 22808917 JZJGPZXLSDOBJE-UHFFFAOYSA-N 468.573 3.263 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)sc2c1CC[C@@H](C)C2 23077253 HFHIVQGTWHULGJ-GFCCVEGCSA-N 469.519 3.082 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 23731494 MMLDAYCHUKOHJG-HXUWFJFHSA-N 463.644 3.015 0 40 JGAB COc1cccc(N2CCN(C(=O)CCCNS(=O)(=O)c3ccc4ccccc4c3)CC2)c1 24575653 VDGNHQWABMCQNV-UHFFFAOYSA-N 467.591 3.256 0 40 JGAB COc1ccccc1O[C@H](C)C(=O)N(Cc1c(F)cccc1Cl)[C@H]1CCS(=O)(=O)C1 28231639 OIPLTECRLCZSJT-CABCVRRESA-N 455.935 3.471 0 40 JGAB CC(C)c1c(C(=O)NC[C@H](C(C)C)N2CCOCC2)cnn1-c1ccc(C(F)(F)F)cn1 31835088 JREYRWDHMYVWTJ-GOSISDBHSA-N 453.509 3.496 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C)C(=O)N(C)Cc3cccc(F)c3)nc(C(C)C)nc21 32724113 MEEOKFKYFLCYAY-OAHLLOKOSA-N 487.601 3.302 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1nc2ccccc2s1 32740977 ASXKFXZQPMVOND-OAQYLSRUSA-N 475.592 3.029 0 40 JGAB O=C(COC(=O)Cc1ccc(-n2cnnn2)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 32912271 BUGBQSRWTCMKFA-UHFFFAOYSA-N 479.500 3.239 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325584 ZDTKUQRZHFHNID-FQEVSTJZSA-N 482.581 3.320 0 40 JGAB Cc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1 36351088 XKFZCVNDBSGGSG-LHAUQXRRSA-N 466.578 3.216 0 40 JGAB Cc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C)[C@@H]4C2=O)c(C)c1 36351092 MXKKWDKRGDXODK-MKRVQRODSA-N 454.567 3.072 0 40 JGAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2cccc(F)c2F)CC1 36613892 PIPMRQKQZGTTMI-UHFFFAOYSA-N 452.505 3.359 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O 39995772 RGLKTQUYCNDMAH-ZUZCIYMTSA-N 486.377 3.479 0 40 JGAB COc1cccc([C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2nccn2C)c1 40040238 FNTKUPDIACBWEN-BFUOFWGJSA-N 497.404 3.308 0 40 JGAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C(C)=O)cc4)CC3)=C2C(=O)OC)cc1 57415281 LSWIKSBTCNMKEY-VWLOTQADSA-N 476.577 3.055 0 40 JGAB Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1F 67197311 UFYXCIWLLXMDRN-UHFFFAOYSA-N 456.275 3.407 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3cn(-c4ccc(-c5nc(C6CC6)no5)cn4)cn3)CC2)c1 71768206 PAVISXZQWCAZSC-UHFFFAOYSA-N 455.522 3.466 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(COCc2ccc(Cl)cc2)CC1 77191584 WWNJRSXQKZZGRQ-UHFFFAOYSA-N 493.025 3.430 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccccc4OCC)no3)C2=O)cc1 101272696 PNXYIHQFCABLLL-UXHICEINSA-N 462.466 3.027 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 103143985 FVNNKBFCBJZFDR-VJBWXMMDSA-N 492.478 3.168 0 40 JGAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCCOC(C)C)cc1 217512332 HXZZFSCWBFOULX-UHFFFAOYSA-N 450.557 3.141 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222984587 MTXMOHVGOTWMOX-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB O=C(Nc1ccc(I)cc1)c1cnc2sc3c(n2c1=O)CCCC3 223043363 UQPIZJIXTMUWJI-UHFFFAOYSA-N 451.289 3.492 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223792316 ZHKLQHYCKYQJNZ-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB COc1ccc(OC)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225137898 XYZYRULWHFKBFT-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225591211 PJSBWQXPIPELDY-LJQANCHMSA-N 477.602 3.168 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260757820 SCGBCZAZBXDXSQ-HXUWFJFHSA-N 473.639 3.265 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 261009227 TWJFCFKNRCNPGO-ROUUACIJSA-N 495.592 3.371 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1)C(=O)NC1CCCCC1 408600402 ASGOZSBDBHTMEA-MRXNPFEDSA-N 460.552 3.110 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408658327 ILOSSZUBYGDRAX-MIXHGWOXSA-N 474.557 3.373 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@H]5c5ccccc5)[C@H]4C3=O)cc2)no1 408658746 IMYZFRWZOGGBLF-LUWWFQEOSA-N 499.523 3.708 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408671477 YFNXUGRWOFFBSD-ZMMDUFCOSA-N 462.502 3.416 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1OC 409059985 TZVYKYGAIVQZRQ-SMAHKZHFSA-O 458.538 3.337 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1I 409410685 ZTXJVXHHSXTCRN-UHFFFAOYSA-N 492.766 3.464 0 40 JGAB O=C(NCCC(=O)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1)c1n[nH]c2ccccc12 590310452 NZAQYUZVYOYIEC-CQSZACIVSA-N 485.470 3.151 0 40 JGAB C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)[C@H](CCC(N)=O)NC(=O)CCCc1ccccc1 1126208040 OFGMXFJCKINAGJ-AAIMPIBUSA-N 453.558 3.303 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(Cc1ccc(F)cc1)CC2 1549167679 RAYAZJSPLNZWIR-XMMPIXPASA-N 465.569 3.323 0 40 JGAB Cc1ccccc1NC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccoc3)c(=O)n12 1088703 ABORJFAXBDMMOZ-KKHAVRDKSA-N 471.538 3.226 0 40 JGAB CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2133042 PXNSDLLOUZIXME-VBKZILBWSA-N 478.501 3.430 0 40 JGAB biogenic O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)NC[C@H]1CCCO1 3472040 LMPCBLSLPHAENX-CQSZACIVSA-N 477.300 3.246 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccccc1I 3519330 TXWUGINRJASCCB-FQEVSTJZSA-N 475.286 3.013 0 40 JGAB O=C(CSc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3525009 SMQZPUFGBJIXNZ-UHFFFAOYSA-N 455.399 3.074 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 4400261 RTJINUWOWRLMAE-DEOSSOPVSA-N 477.590 3.068 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 6148329 APLUGKIAMGVQHH-CPNJWEJPSA-N 478.530 3.168 0 40 JGAB COCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6444161 NFAQQUJQSJPHBX-UHFFFAOYSA-N 469.607 3.419 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCCCC1)OCO3 6445520 LXHJOUYBDVQZOM-JOCHJYFZSA-N 462.485 3.006 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1cccc(F)c1 8782757 QJRXSJJEQCIXSX-UHFFFAOYSA-N 455.511 3.160 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1 8783513 JSSVELGWNBLWQC-UHFFFAOYSA-N 451.504 3.403 0 40 JGAB COc1cc(NC(=O)NCCS(=O)(=O)c2c(C)n(C)c3ccccc23)cc(OC)c1OC 8808485 ZPPMGFPVBTVPMW-UHFFFAOYSA-N 461.540 3.108 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 8880655 VQULGTFEENTHTK-FQEVSTJZSA-N 474.652 3.254 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1ccc(OC)c(OC)c1 8938854 RZJCHMYNUDOFIN-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB COC[C@H](C)n1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc2ccccc2c1=O 8943569 SQMXTADQQJOAPI-HNNXBMFYSA-N 454.552 3.143 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 9048019 SXSWKOPCQYAECP-QHCPKHFHSA-N 498.626 3.341 0 40 JGAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)cc2)CC1 9222545 DKKCIVVSLVUHFL-UHFFFAOYSA-N 479.986 3.078 0 40 JGAB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9263989 CRGUVBDDMNFJLU-UHFFFAOYSA-N 457.575 3.313 0 40 JGAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(-c2nc3ccccc3[nH]2)n1 9562060 DIUSTCFEAMUULR-UHFFFAOYSA-N 464.551 3.484 0 40 JGAB O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cc2cc(Br)ccc2oc1=O 9660914 IAQANZNADKDNLK-UHFFFAOYSA-N 484.281 3.348 0 40 JGAB Cc1nn(CC(=O)N[C@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9762627 ZANKPXRIRGCIMK-QFIPXVFZSA-N 464.591 3.445 0 40 JGAB CCc1c(C)sc2nc(/C(=C\c3ccc(N4CCOCC4)cc3)C(=O)N3CCOCC3)[nH]c(=O)c12 9835712 MCPMWOMHCXOWIC-LTGZKZEYSA-N 494.617 3.091 0 40 JGAB CC[C@H](C)N(C(=O)Cn1nc(-c2cc(C)ccc2C)c2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1 9952363 VKKWGYSFLGWUBL-PMACEKPBSA-N 481.618 3.495 0 40 JGAB COCCCn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCN(c2ccccc2F)CC1)C3 12512987 ZWNJNRLBDUDDQB-QGZVFWFLSA-N 456.587 3.313 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)n1C[C@@H]1CCCO1 12532041 HHTVTPOTGOIFCY-NRFANRHFSA-N 488.606 3.498 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)C1 12568411 PBJWTAVATJILKF-SZPZYZBQSA-N 489.620 3.176 0 40 JGAB CC(C)N(CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)C(C)C 12609076 GTEDMYJWZGILSH-UHFFFAOYSA-N 464.676 3.310 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)C1 12779644 CBJRNKXHCOYAEB-KSZLIROESA-N 478.636 3.248 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccccc2OC(F)(F)F)cc1S(=O)(=O)N1CCOCC1 12784542 POLUQROBQSGEQR-VQHVLOKHSA-N 486.468 3.267 0 40 JGAB COc1ccccc1[C@H](CNC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C)N1CCCC1 12786258 ANJZWDFQVLQXJQ-LADGPHEKSA-N 473.639 3.260 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)CC1 12854251 SXBFJQXQZNHNFR-UHFFFAOYSA-N 456.496 3.219 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccc(F)cc1 13501299 CXHIPBVICLYOEB-UHFFFAOYSA-N 452.461 3.428 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)CC1 13557596 ZUEPTFOVJYHKIB-UHFFFAOYSA-N 458.518 3.113 0 40 JGAB NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680220 IYOUEQYWTQNATJ-ZDUSSCGKSA-N 470.378 3.273 0 40 JGAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1Cl 15019706 XLVUUZFZOWNJHH-UHFFFAOYSA-N 465.988 3.166 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccccc3F)nc2s1 15771738 HROCZTJEWOLWOP-UHFFFAOYSA-N 482.493 3.227 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 15894229 OHIBGHJEBJGFLO-PKOBYXMFSA-N 484.508 3.352 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2nc3c(C)cccc3c(=O)[nH]2)c1 16220064 KJOLKRPVVMHBII-UHFFFAOYSA-N 463.943 3.272 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1c2ccccc2Oc2ccccc21 18151491 TYCSPIWHCOGQID-UHFFFAOYSA-N 464.543 3.262 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 18421983 LAERGBHLUDJDET-QFIPXVFZSA-N 458.470 3.084 0 40 JGAB Cc1cccc(CS(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)c1 19797372 AZOACAZZCGTBRX-QFIPXVFZSA-N 462.568 3.472 0 40 JGAB COc1cc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC 20109237 BEIRPNWIZTWJME-UHFFFAOYSA-N 486.613 3.112 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 22159438 QPXRGRZNDSTDMW-AWEZNQCLSA-N 461.312 3.301 0 40 JGAB C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(Cc2ccco2)CC1 22782959 LBIHZQWNHGSNEV-SFHVURJKSA-N 495.045 3.252 0 40 JGAB C[C@H](NC(=O)C(=O)NCCc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181099 RKQSIJNGYKQXSN-SQJMNOBHSA-N 476.646 3.475 0 40 JGAB COc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 27991977 JCBIPSCULRSEJO-SFHVURJKSA-N 456.520 3.188 0 40 JGAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)c(C)c1C 32731062 SUKQBJBSWKHMAO-UHFFFAOYSA-N 468.579 3.425 0 40 JGAB NC(=O)c1ccn(-c2cccc(NC(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2)n1 32932484 ZXVUTTUYNHVRHR-UHFFFAOYSA-N 461.503 3.024 0 40 JGAB COc1cccc(-n2ccn3c(SCC(=O)c4c[nH]c5ccc(OC)cc45)nnc3c2=O)c1 35447927 DLTZUAXVUYKERD-UHFFFAOYSA-N 461.503 3.354 0 40 JGAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)N(C)C1=S 39556308 ZYHZOWSZEYNUIT-ZDLGFXPLSA-N 475.412 3.446 0 40 JGAB Cc1ccccc1OCC(=O)N[C@H](N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl 43740541 ZIKQGYNALNCREM-VWKPWSFCSA-N 484.811 3.467 0 40 JGAB biogenic Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)c1 44841151 UWQOMVZXVMJASJ-JOCHJYFZSA-N 499.633 3.084 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2Cc1ccc(Cl)cc1 56952788 FKHSYDSJQZNCDJ-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCC(NC(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1 57415179 OMOFAANEGLBOJG-NRFANRHFSA-N 472.586 3.019 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67689639 PKDORXDOTXHWLM-HSZRJFAPSA-N 482.968 3.146 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)c1 71328281 IZIUKJMLUXLVAO-UHFFFAOYSA-N 463.494 3.499 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(NC(C)=O)ccc21 100876889 BXMYUOAUHMNEJC-QOCHGBHMSA-N 462.325 3.338 0 40 JGAB CCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(N)(=O)=O)ccc21 101061437 JDRPROWWLZCHIF-SDXDJHTJSA-N 460.400 3.325 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4)N4N=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 103522372 IEBMDBGXQFLYAN-NGSHPTGOSA-N 478.508 3.407 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 138543844 KRGWNFOQLWQEFW-UHFFFAOYSA-N 462.300 3.308 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@H]43)[C@H]12 170612526 TZMMGIJYLMFQJV-SDOGDRMBSA-N 484.599 3.083 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 222885231 FKISTIKKJUMVJG-LAUBAEHRSA-N 458.530 3.098 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222962089 FUHIONRQQFCKGM-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222977176 YQMKPSIWMRPUGK-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223147400 JFMBDYTVAPMXDF-OAQYLSRUSA-N 459.612 3.175 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223168128 XCNMMZHATWELPE-JOCHJYFZSA-N 473.639 3.338 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223698010 WMGWMNZPMKRHSG-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223718775 ZBHAHWIUZTVSAA-DQEYMECFSA-N 499.681 3.148 0 40 JGAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224363265 VZCZIBQUELRYFA-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 224496493 KVGFRQLHMXJFGK-XMMPIXPASA-N 482.558 3.155 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224858319 PJZLZKLHLBWIPJ-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225426627 TYJWRPXPUGSMPP-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@H]2C1 257200381 ADAKHHHQXNHVGR-ZEQRLZLVSA-N 463.484 3.203 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@@H]21 257322248 WFEQYRIGQZMNBQ-SLGDFGKJSA-N 463.534 3.069 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3c4ccccc4C[C@H]3C)CC2)cc1 260905601 RAGDPWIPAUZYCA-HXUWFJFHSA-N 455.624 3.353 0 40 JGAB Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408635625 GCSZQSCGLHKLNN-UHFFFAOYSA-N 485.528 3.267 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@H]21 408644248 SFLFDAMAPNUWEN-BTPZQINSSA-N 462.477 3.486 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 408655096 HHLTWFKOGCQNRW-LJQANCHMSA-N 452.507 3.487 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662194 NHBJYDAAYXLYJH-QRADPCAZSA-N 474.557 3.428 0 40 JGAB Cc1cccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)c1 585275099 WPAFOQXRWJOJEL-AREMUKBSSA-N 451.567 3.303 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)cc1OCCCn1cc(C)cn1 585281705 POXXZNIHYQXJSZ-NSOVKSMOSA-N 495.620 3.354 0 40 JGAB C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2 1772572828 OXJJSKDUGJXXAV-RGEXLXHISA-N 485.610 3.081 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)Nc1ccc(F)c(F)c1F 3234796 PYMWBGMSHAJBMZ-UHFFFAOYSA-N 494.447 3.084 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1 3316317 PBHNSOSUGPRPEI-RTBURBONSA-N 470.591 3.095 0 40 JGAB O=C(COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ncc(Cl)cc1Cl 3344505 ZKICREHDKODGGC-UHFFFAOYSA-N 450.200 3.319 0 40 JGAB CC[C@@H](CO)n1c(SCC(=O)N2CCc3ccccc32)nc2cc(OC)c(OC)cc2c1=O 3443968 MVODUJRJXNFFES-INIZCTEOSA-N 469.563 3.039 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)Nc3ccccc3C(=O)OC)cc2c1 6090229 RPIQCVUYFIOIRT-UHFFFAOYSA-N 469.563 3.295 0 40 JGAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 6601072 BCWJPFZDHMRJLX-HXUWFJFHSA-N 499.593 3.366 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 8582808 CNYFKFTZWGUOGR-OAQYLSRUSA-N 452.559 3.282 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C1CCN(C(=O)c2cccs2)CC1 8751455 IUPOSVCPZWDHCP-UHFFFAOYSA-N 464.385 3.426 0 40 JGAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N2CCCC2)c1 8938535 MASJCLRMGCIIPH-VWLOTQADSA-N 485.650 3.358 0 40 JGAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)c1 9198911 UXOAUPUGGVIFNW-QGZVFWFLSA-N 484.603 3.478 0 40 JGAB COc1ccc(CNC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1C(=O)O 9223903 QLNRJMFLZXRAPL-UHFFFAOYSA-N 452.536 3.319 0 40 JGAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9255404 DHQAZTXRVOMTOO-UHFFFAOYSA-N 470.485 3.153 0 40 JGAB CCOC(=O)Nc1ccc2c(COC(=O)CNC(=O)c3ccc(Cl)cc3)cc(=O)oc2c1 9442205 RXAAKBAGLZTTJF-UHFFFAOYSA-N 458.854 3.488 0 40 JGAB COc1ccc(NC(=O)[C@H](C)NC(C)=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br 9493918 ZKKWJLZBIFFTSU-LBPRGKRZSA-N 484.372 3.030 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12 9512422 MLBNXDCIADMHFZ-UHFFFAOYSA-N 458.540 3.154 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 9578892 GKKUPXNKZOKNJE-UHFFFAOYSA-N 460.563 3.191 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@@H]3c3cccs3)CC2=O)cc1 9591621 XKOKVQPCLHHQNG-FXAWDEMLSA-N 475.636 3.495 0 40 JGAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9608908 ZNCUKLKZTWGLFT-XNTDXEJSSA-N 493.614 3.305 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 9641608 WPBJJTQMERDFSV-QKFKETGDSA-N 450.520 3.046 0 40 JGAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C2=O 9729657 NDANRFYDFVHTBH-UHFFFAOYSA-N 462.550 3.098 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2Cl)cc1 9745293 CYXQQMUHMZZCAF-IBGZPJMESA-N 478.014 3.014 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(OC)cc1C 9761722 PZTPOEHOSZSEPG-UHFFFAOYSA-N 472.519 3.111 0 40 JGAB CCOC(=O)c1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 9833247 UKLGHWRJVMRPGA-PDGQHHTCSA-N 467.503 3.328 0 40 JGAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)n2)cc1 9844522 QPPZWYGPCOOLBG-UHFFFAOYSA-N 471.432 3.055 0 40 JGAB CCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cc(Br)ccc3OC)nc21 10188016 SKBVGIMRMPMQBW-UHFFFAOYSA-N 484.310 3.045 0 40 JGAB CN(c1ccc(OCC(=O)NCCc2cnn(-c3ccccc3)c2)cc1)S(=O)(=O)c1cccs1 11166238 ZHGDDDVSKIZMEX-UHFFFAOYSA-N 496.614 3.497 0 40 JGAB CCC[C@H](NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 11456652 UBXBGNMPCFBBSJ-INIZCTEOSA-N 469.611 3.074 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccc(Cl)c4)o3)cc2)C[C@H](C)O1 12514857 DYFXKFQQQRDRSD-KBPBESRZSA-N 476.942 3.440 0 40 JGAB CCn1c(CCC(=O)N(C)Cc2ccccc2N2CCCCC2)nc2cc(S(N)(=O)=O)ccc21 12580005 XHYYCWKQHCQMQX-UHFFFAOYSA-N 483.638 3.285 0 40 JGAB COc1ccccc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nccn1C 12601529 GVHSIUVMPPQZMV-QFIPXVFZSA-N 468.579 3.123 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 12753461 LCYYBEQTPVUBMS-KRWDZBQOSA-N 490.887 3.032 0 40 JGAB O=C(c1cccc(OC(F)F)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12849560 JZOAKXMJSACKNN-UHFFFAOYSA-N 474.533 3.423 0 40 JGAB CCOc1ccc(NC(=O)NCC(=O)NCC(=O)Nc2ccccc2Br)cc1OCC 12936840 MDWGAQNSDVZKMG-UHFFFAOYSA-N 493.358 3.123 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2ccccc2)CC1 13040536 JLQDMDCVMLCOCI-UHFFFAOYSA-N 481.540 3.455 0 40 JGAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1 13059614 KTEXIUHGPZOALM-HNNXBMFYSA-N 473.551 3.436 0 40 JGAB CCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc3c(cc2[nH]c1=O)OCO3 13086047 DTKONTDFXYOXMF-HSZRJFAPSA-N 465.506 3.341 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cs2)cc1 13147809 LFBYPSNFEGFFAB-INIZCTEOSA-N 453.520 3.318 0 40 JGAB CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1 13508021 HLZYNEFZRWRPIO-XMMPIXPASA-N 485.581 3.073 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)C2)cc1C 13731807 YTPMOALQYDOAGS-NHCUHLMSSA-N 481.622 3.153 0 40 JGAB C[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)NC1CCCCC1 13956445 SPLLCWVIPGMKEM-AWEZNQCLSA-N 450.008 3.371 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)NCC(=O)Nc3cccc(C)c3C)CC2=O)cc1Cl 14232561 CBPLUXINPMWLED-OAHLLOKOSA-N 459.930 3.082 0 40 JGAB CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2ccccc2I)nc1O 15881341 AXJLWGPKEHUAPK-UHFFFAOYSA-N 463.279 3.404 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(I)cc1 16188232 WVTSRHUCLLCQBI-UHFFFAOYSA-N 494.738 3.212 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccc(C)cc2C)cc1 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OC1(CN2CCOC[C@@](O)(COc3ccc(F)c(Cl)c3)C2)CCN(c2cccc(F)c2)CC1 585287350 NDAXYWJQOICOTK-XMMPIXPASA-N 482.955 3.092 0 40 JGAB CC[C@H]1C(=O)N(CC)CCN1C(=O)N[C@H](c1ccc(OC)cc1)c1ccc(OC)cc1OC 1679156935 ZKLDUYSUJARBKF-JTHBVZDNSA-N 455.555 3.454 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)CC1 627361 GHNUGBRXHLTMCU-RTBURBONSA-N 465.550 3.487 0 40 JGAB COc1ccc(CCn2c(CN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1OC 784700 DVTMNVKMOHMPGV-UHFFFAOYSA-N 469.497 3.453 0 40 JGAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 921288 XQXSJVYTWUAFRT-BKMJKUGQSA-N 491.592 3.335 0 40 JGAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)COc2ccc(F)cc2)n1 1372769 IGKAMRFZCBNLIG-UHFFFAOYSA-N 476.468 3.144 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375302 ZZDGUURNBHKUMH-HSZRJFAPSA-N 489.580 3.243 0 40 JGAB CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccc(OC)c3)N12 2181279 FLVWHWWEPGOWLS-HXUWFJFHSA-N 466.469 3.391 0 40 JGAB CCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 3318770 APMFQMOFUQZWIU-UHFFFAOYSA-N 456.923 3.377 0 40 JGAB COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCCC3)c(=O)[nH]c2cc1OC 6239541 PTVZPXDZRJGRKI-HSZRJFAPSA-N 460.538 3.155 0 40 JGAB CCn1c(SCC(=O)c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6346770 ZDIWPWOXGKKGAK-UHFFFAOYSA-N 463.556 3.191 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H](NC(=O)c1ccccc1OCC)C(C)C 8855124 DILQDNQQXGMDSZ-QFIPXVFZSA-N 472.538 3.387 0 40 JGAB CCOc1cc2c(cc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c3cccs3)C1)O[C@H](C)C2 8966372 XPGNRFOIVBZEHE-HZPDHXFCSA-N 464.609 3.187 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 9119659 DRYSFPPUSVDCKJ-OAQYLSRUSA-N 469.607 3.199 0 40 JGAB Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)c(C)c1 9171845 YGEAEJNUKIWJMJ-QGZVFWFLSA-N 490.647 3.487 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1 9244811 IOSRBKFYBIXFTN-NRFANRHFSA-N 478.318 3.479 0 40 JGAB COc1cc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)cc(OC)c1 9326671 UBCBUALRZLFMEG-UHFFFAOYSA-N 466.563 3.313 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C(=O)NC(N)=O)CCC3)cc1 9489597 NEPMVFDRTGLJQW-UHFFFAOYSA-N 498.586 3.407 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)ccc1OC(F)F 9584884 HAKISLPAFGAYQX-RMKNXTFCSA-N 480.533 3.460 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 9633874 ULNWHJAAHZDCRI-UHFFFAOYSA-N 482.587 3.322 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 9707555 FHPREXXXCPTFSS-UHFFFAOYSA-N 487.322 3.304 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccccc2)c(C)c1 9746225 YSTDRVWDEDLSCJ-HSZRJFAPSA-N 485.650 3.020 0 40 JGAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186930 GVARZKFDOURRPO-UHFFFAOYSA-N 452.945 3.491 0 40 JGAB CCNC(=O)NC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444704 OKMHGUANRBULSX-UHFFFAOYSA-N 485.924 3.232 0 40 JGAB C/C(=C\c1ccccc1)CN1CCN(c2cccc3c2C(=O)N(CCn2ccnc2)C3=O)CC1 11784947 GYEPTSJRKJGSFM-DYTRJAOYSA-N 455.562 3.405 0 40 JGAB COc1cccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1 11826279 CNJNUGHGIZWFHJ-QFIPXVFZSA-N 488.606 3.477 0 40 JGAB COc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1S(=O)(=O)N1CCOCC1 12694782 XBTVVKPTQNQYMB-UHFFFAOYSA-N 499.593 3.171 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 12788063 RPGXSSYVRYKINX-UHFFFAOYSA-N 464.547 3.491 0 40 JGAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 12802035 KMIDJASTIKWUEQ-UHFFFAOYSA-N 460.449 3.218 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(F)ccc2Br)c(=O)[nH]c1=O 12817551 MAISLZNDCOXCNT-UHFFFAOYSA-N 479.306 3.261 0 40 JGAB Cc1c(OCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)ccc2c3c(c(=O)oc12)CCCC3 12890376 CNIUVGDERFOWJH-MSOLQXFVSA-N 460.530 3.167 0 40 JGAB biogenic COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N(C)Cc2cccc(OC)c2OC)cc1 13029813 KUMOHIIWKUHJGX-UHFFFAOYSA-N 484.574 3.463 0 40 JGAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13084828 PNJONXXXWVHOQW-OAQYLSRUSA-N 460.937 3.339 0 40 JGAB Cc1ccc(C)c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 13898394 NCNAIRISNSTDFX-UHFFFAOYSA-N 458.321 3.313 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 13956730 YESXVMZIPMZDKG-ZDUSSCGKSA-N 488.595 3.149 0 40 JGAB COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc(OC)c1OCC(N)=O 14245210 RZHPQXHXTQGEQN-AWEZNQCLSA-N 455.536 3.197 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 14246655 DTSWRPVNJVCHRI-QFIPXVFZSA-N 492.041 3.236 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3nc4c(s3)CCC4)ccc2Cl)C[C@@H](C)O1 15636870 XRWMVNQETPCLIR-VXGBXAGGSA-N 455.989 3.335 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1 16139649 NYEHHVZYZLMFBG-GOSISDBHSA-N 455.536 3.202 0 40 JGAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 16178786 BBBGDNNLYHIMNK-GOSISDBHSA-N 485.009 3.165 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)c1 16312732 MIULBKJDWNRHLU-UHFFFAOYSA-N 460.987 3.314 0 40 JGAB CN(Cc1ccsc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 19313889 CMQAZZRQFGCUKI-UHFFFAOYSA-N 458.561 3.389 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3OC)cc2c1 20109216 BOYSABSBWARCLY-UHFFFAOYSA-N 480.565 3.302 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)N3CCN(C)CC3)cc2c1 20448332 JKUSGKVAZIQXAH-UHFFFAOYSA-N 473.620 3.431 0 40 JGAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccccc1F 20614404 VGASUBCIPITJTL-HSZRJFAPSA-N 490.535 3.173 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCc2ccccn2)cc1 22233009 LTEDQGJTYDLLSJ-UHFFFAOYSA-N 459.955 3.396 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C(C)C)cc4)C3=O)ccc21 22496255 JCXFSGAOCWGKCF-VWLOTQADSA-N 483.590 3.172 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)CC1 23142829 KTZJXWAMGOULDY-LJQANCHMSA-N 463.513 3.077 0 40 JGAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(N2C(=O)CCC2=O)cc1 23194614 MSTYFGVYNXXTCR-UHFFFAOYSA-N 455.517 3.455 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23956626 DBANCRYHVIPAKY-UHFFFAOYSA-N 484.647 3.429 0 40 JGAB COc1ccc([C@@H](CNC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1 27671072 FRIDGIPARZOHAQ-AREMUKBSSA-N 473.573 3.282 0 40 JGAB O=C(Nc1cccc(-n2cc[nH]c2=S)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 31564544 CIZUODHEPKAYIV-SFHVURJKSA-N 486.575 3.098 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3c(-c4ccc(OC)cc4)csc32)cc1 32087544 BNILGVKPQBVFDR-UHFFFAOYSA-N 451.504 3.085 0 40 JGAB O=C(NCCNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccnc1 32365979 DKSAUKWJRDJIQL-UHFFFAOYSA-N 492.479 3.061 0 40 JGAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1CCN(C(=O)c2ccco2)CC1 32910301 NOBNNDZTZRNKBS-CQSZACIVSA-N 451.508 3.276 0 40 JGAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32983279 OLCWWMIAXHFCHR-FQEVSTJZSA-N 456.589 3.290 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 34871981 SOMGZEZHNNPYSH-AZUAARDMSA-N 455.605 3.389 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1 40150238 LSMDJNLIGNXNSU-UHFFFAOYSA-N 465.957 3.256 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1OC 67255632 DXKZBVZZOFJQHP-UHFFFAOYSA-N 465.535 3.315 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(Cl)c4)CC3)=C2C(=O)OC)cc1 67689673 UJFRYDDDEJVHMC-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB O=C(NC[C@@H](O)CN1CCc2ccccc2C1)Nc1cccc(C(=O)N2CCc3ccccc32)c1 72062273 ZKGYSNCMQSDNRG-RUZDIDTESA-N 470.573 3.430 0 40 JGAB CCn1cc(C(=O)Nc2nc(C(=O)OC)c(CC(C)C)s2)c(=O)c2cc3c(cc21)OCO3 72400848 HZVBFOQZFWHMJO-UHFFFAOYSA-N 457.508 3.444 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)CC1 197666238 FBJZNNXFYWCFHN-UHFFFAOYSA-N 458.580 3.300 0 40 JGAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O 214678783 XDUPWMMOGFOTDB-LFIBNONCSA-N 469.357 3.133 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222640211 YAPYFAMIKGLZMJ-QGZVFWFLSA-N 480.030 3.438 0 40 JGAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 222760722 NEPQXCCYIXSWEG-UHFFFAOYSA-N 487.622 3.112 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1cccc2ccccc12)c1ccc2c(c1)OCCO2 222887773 KHQDEIXCSJBGDQ-UHFFFAOYSA-N 454.548 3.474 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 222964413 RRMWNAXIAJSMIU-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223121647 YXJZBNMQMWBAAA-IBGZPJMESA-N 486.421 3.313 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 223233550 DIZHPRZISJHEHU-GOSISDBHSA-N 484.309 3.363 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccccc1Cl 224653451 VDRKYHHZANWQCU-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(F)cc1)S(C)(=O)=O 225103658 WHWWISZGGWOEFS-INIZCTEOSA-N 451.545 3.405 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225112021 JTXIEZQRHBPMPI-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC(C)C)c1 225662179 YMQWZPCXJFOIAT-GOSISDBHSA-N 465.550 3.013 0 40 JGAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1 226012407 HMLKEZOLYCHHSC-UHFFFAOYSA-N 465.535 3.321 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccc(F)cc1 257256416 KLKAJUCCPOPDNH-QFIPXVFZSA-N 465.569 3.176 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)CCN2C)c1 257289022 PWRBKANKJWUBJA-HSZRJFAPSA-N 453.558 3.040 0 40 JGAB CCCc1cc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)no1 257296584 RDLFUGNNBISVIU-VWLOTQADSA-N 473.545 3.317 0 40 JGAB COC(C)(C)C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257304620 SMJZIJBOAKWWER-HSZRJFAPSA-N 452.979 3.002 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3ccccc3F)CC[C@@H]2Oc2ccc(F)cc2)CC1 257340318 ZFMCCSOMYCJRIL-OFVILXPXSA-N 485.575 3.358 0 40 JGAB CCCCc1nc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c[nH]1 257341519 ZKRYGFUGQFUGHG-VWLOTQADSA-N 491.032 3.305 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260707308 BGPCQVSLCKTQHF-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 261007374 SYFVUDQJRTYHIQ-OALUTQOASA-N 494.057 3.335 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 261048402 ZPPXARJGFIBVLA-MOPGFXCFSA-N 494.057 3.481 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nc2sc3c(c2c1=O)CCCC3 408599883 NRACJVGENZVQDL-UHFFFAOYSA-N 483.619 3.278 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408621075 KYXSJCQKPUXGJC-UHFFFAOYSA-N 499.555 3.464 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408664485 ZSAOEGHASZHQPX-AWEZNQCLSA-N 478.332 3.285 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 408713261 QJIZRDZEWCYVSI-UHFFFAOYSA-N 456.351 3.033 0 40 JGAB O=C(c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1)N1CCN(c2ccccc2)CC1 408975527 MMJRMATUVYTDRN-UHFFFAOYSA-N 463.497 3.393 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 409377228 GVWULBMIYCQSPF-RSYUGDCRSA-N 479.529 3.444 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cc(F)cc(F)c2)CCO1)N1CCOCC1 585283496 FNHKOYXECRJTLE-XMMPIXPASA-N 494.922 3.157 0 40 JGAB COc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 666106 FZNHIFXHHICWNM-UHFFFAOYSA-N 452.576 3.465 0 40 JGAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NCc1ccco1 2647582 OMAFGSZPPXOHQC-UHFFFAOYSA-N 468.849 3.215 0 40 JGAB Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccco1 2712512 LGIORCGVJGCQPL-UHFFFAOYSA-N 454.295 3.235 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1OC(F)F 3286812 CSAXHRFGCDZGJL-UHFFFAOYSA-N 480.445 3.155 0 40 JGAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C 3449963 VFDJEBPEPMXXIG-UHFFFAOYSA-N 466.607 3.468 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1F 6878403 WJISJNMBZRKJSK-CYBMUJFWSA-N 471.514 3.388 0 40 JGAB CCC(CC)COC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 8836581 SNGCFLZEWZBHNX-UHFFFAOYSA-N 467.551 3.396 0 40 JGAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9054340 ZFTSHEBHFCBOBC-CYBMUJFWSA-N 487.347 3.015 0 40 JGAB CN(C)c1ccc(CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 9112861 ACWVHCGWKILKLX-UHFFFAOYSA-N 465.985 3.233 0 40 JGAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NC2CC2)cc1 9304894 PBDSAOVHOCTHTF-WNSKOXEYSA-N 453.539 3.037 0 40 JGAB biogenic COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 9428606 FJMWXYDYEBSDBJ-ZFFYZDHPSA-N 481.508 3.465 0 40 JGAB CC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)NCCC(=O)O 9476612 RNASMXCXPMFLQV-HXUWFJFHSA-N 498.576 3.158 0 40 JGAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C(C)=O)cc2)c2ccccc21 9519591 GQLPFLUCLSTERJ-UHFFFAOYSA-N 469.563 3.125 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)N1CCCc2ccccc21 9660659 AKYVBMDIGQJFTM-UHFFFAOYSA-N 460.921 3.239 0 40 JGAB O=C(Nc1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9726989 IHSAVPXPHQRWBA-UHFFFAOYSA-N 453.520 3.045 0 40 JGAB O=C(c1ccc(Br)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849249 JQXXDTHBUSTHSD-UHFFFAOYSA-N 482.317 3.075 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4ccsc4n3)c2)c1 10190137 AMZIIUAOTUBDPO-UHFFFAOYSA-N 455.517 3.222 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(OC)cc(OC)c1 10353854 AABVDMCROYOFNA-OAQYLSRUSA-N 456.520 3.358 0 40 JGAB CC(C)CCNC(=O)[C@@H](CC(C)C)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N 12472379 XRGBPBUGCMAJHB-GOSISDBHSA-N 473.643 3.086 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c4ccc(Br)cc34)CC2)cc1 12792240 ZPYROCIRDYDIBH-UHFFFAOYSA-N 478.368 3.086 0 40 JGAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 13692881 QPJXLIHZNYTSRM-UHFFFAOYSA-N 473.360 3.377 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)C2)cc1C 13731811 YTPMOALQYDOAGS-RTWAWAEBSA-N 481.622 3.153 0 40 JGAB Cn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nnc1-c1ccc(F)cc1 14108837 JEZHMVFXANCKEG-UHFFFAOYSA-N 460.556 3.308 0 40 JGAB Cn1c(N)c(-c2csc(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)n2)c(=O)n(C)c1=O 14110509 LHEKJCROCMWDCC-MRXNPFEDSA-N 482.953 3.392 0 40 JGAB CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2C)C1 15946642 FBQHVXXONLZSEW-UHFFFAOYSA-N 486.594 3.094 0 40 JGAB O=C(CSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1)NCc1ccc2c(c1)OCO2 17169474 RERQOQCNOUDOFA-UHFFFAOYSA-N 469.910 3.312 0 40 JGAB Cc1cccc(-c2nnc([C@@H](C)Sc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)o2)c1 17934798 LCMXVAHHNULAIO-MRXNPFEDSA-N 459.597 3.229 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18523287 PMMIBXMEJSVHSN-RCDICMHDSA-N 471.469 3.494 0 40 JGAB CC(C)[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20760244 FQKXKYMCCLSRAR-XTGAJNFRSA-N 476.536 3.376 0 40 JGAB biogenic C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1cc(Cl)cc(Cl)c1 22031272 ICHJWPPCJIFQEO-SNVBAGLBSA-N 451.353 3.294 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(N3CCN(c4ccccc4OC)CC3)s2)cc1 23139915 OZCFEBJTJVBUOP-UHFFFAOYSA-N 499.618 3.391 0 40 JGAB O=C(COC(=O)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1)NN1C(=O)NC2(CCCCC2)C1=O 23990220 SWMNINJRMXGXCL-HOTGVXAUSA-N 484.578 3.399 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1 25126143 JONFKUWWHNGXAX-GKWUYRECSA-N 489.682 3.055 0 40 JGAB O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)N1CCc2ccccc2C1 26428878 DKRQOAWWZKIPGZ-UHFFFAOYSA-N 451.939 3.439 0 40 JGAB COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N=C3O)cc2Br)cc1 33914682 FLMIMKNSLMCDET-UHFFFAOYSA-N 474.267 3.065 0 40 JGAB COc1ccccc1C(=O)Nc1ccc2c(c1)nc(-c1c(O)c(C(=O)N3CCOCC3)cn1C)n2C 36369914 BJKGAJDNTMKNMH-UHFFFAOYSA-N 489.532 3.018 0 40 JGAB biogenic O=c1c2nnn(Cc3cccc(F)c3)c2ncn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1 38486673 SXKRSCICAUGRFP-UHFFFAOYSA-N 487.373 3.172 0 40 JGAB O=C(C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1)N1CCN(c2ncccn2)CC1 49006476 FVYVPNNWUIXLBV-UHFFFAOYSA-N 496.575 3.154 0 40 JGAB COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(OC)c(Cl)c4)c(=O)n3c(C)n2)cc1 67226544 JICNUJZBCISABD-UHFFFAOYSA-N 453.886 3.176 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(C)c4)CC3)nc2N)cc1Cl 67336087 LRQUARBDPIAPKW-UHFFFAOYSA-N 473.986 3.189 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nn1c(C)nc2sccc2c1=O 69766593 NODAPSRLIGSBDN-UHFFFAOYSA-N 488.525 3.345 0 40 JGAB Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)CNC(=O)c3ccc(C)c(C)c3)C2=O)cc1 97996373 XMZANPSEQRZFQI-DEDYPNTBSA-N 451.548 3.194 0 40 JGAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 108136703 DSWXECJWSIIUOY-HSZRJFAPSA-N 451.914 3.378 0 40 JGAB CC(C)C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)N1Cc2ccccc2C1=O 206237717 KQEURCRREACCRE-YADHBBJMSA-N 460.534 3.253 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222701800 AEXYVDIEBSREKH-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223166213 QHWWSDAGBMOHCR-SFHVURJKSA-N 486.421 3.313 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223428285 RFZQKGZYOOTGAY-OAQYLSRUSA-N 495.592 3.453 0 40 JGAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242463767 DKLCGCTWOJINTF-WOIUINJBSA-N 480.970 3.231 0 40 JGAB COCCOc1ccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3cnc(C)cn3)CC2)cc1 257218821 DENJGINXFOVVOS-XMMPIXPASA-N 466.582 3.357 0 40 JGAB CN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(CN2CCCCC2)cc1 257244802 IMVURDZGXMSVEO-MHZLTWQESA-N 459.594 3.329 0 40 JGAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257329939 XMCPZHIGERMIEP-AVRDEDQJSA-N 474.989 3.276 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260769779 HVXBFXQLXKXGNB-HXUWFJFHSA-N 487.666 3.390 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O 260853986 CZEYADLEDYLLAR-HXUWFJFHSA-N 480.030 3.222 0 40 JGAB Cc1cc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408671518 YWLSSXLPXQOLOZ-JUJAOGAQSA-N 496.350 3.905 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3C2=O)s1 408687747 PHGYVRBXFPQQRI-UHFFFAOYSA-N 490.419 3.461 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(C)cc1 408825819 JNEDVNBUIAUVBW-SRKIZSPNSA-N 468.962 3.466 0 40 JGAB Cn1c(=O)c2c(-c3cccc(Br)c3)c3c(nc2n(C)c1=O)-c1ccccc1[C@@H]3O 408979708 CRIXHTUPKVMYMT-IBGZPJMESA-N 450.292 3.124 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408989974 UVPFCGZRQZDHQE-IJCQMWSFSA-N 474.538 3.192 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(OC)cc2)cc1 409052889 IYTOVPSVEKNECE-HCOVDNQSSA-O 458.538 3.418 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Cl)cc1 409248334 PVXRTBYWARFHOB-UNOMPAQXSA-N 464.865 3.360 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1ccnc1 585273083 AJQNLVGYYMQHCX-RUZDIDTESA-N 487.984 3.266 0 40 JGAB Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)cc1F 643559120 MUZNDZLOBJPWEP-INIZCTEOSA-N 475.948 3.337 0 40 JGAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3nc(C)nc3C)Cc3ccccc31)N2CC 2037940861 WBRZFTJUCPQJQL-PKTZIBPZSA-N 466.630 3.313 0 40 JGAB O=C(CC1CCOCC1)NC[C@@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1 2056225494 ORWVPBZUKVEEDQ-KRWDZBQOSA-N 456.509 3.194 0 40 JGAB Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Br)cc1F 633899 VNCFDJBMMFSCPC-UHFFFAOYSA-N 484.376 3.439 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 1317872 NABNXKGLTLQSHU-FAKLXTORSA-N 488.565 3.233 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3cc(C)cc(C)c3)CC2)cc1 2422255 KPPXLHVVJCUENM-IBGZPJMESA-N 457.596 3.156 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3322920 VPADJTZIDROLCC-KRWDZBQOSA-N 477.538 3.358 0 40 JGAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 3830691 YFAGHNZHGGCZAX-VBQJREDUSA-N 470.334 3.202 0 40 JGAB Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)c1 4004033 HGDUCBSDLHUBHJ-UHFFFAOYSA-N 468.557 3.317 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 6550966 CKKUQIQQSPNVQF-NTKDMRAZSA-N 479.508 3.218 0 40 JGAB COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccc(F)c4)[C@H]2C(=O)N3)cc1 8296530 GQLSWBVMVGFZOE-GOTSBHOMSA-N 459.477 3.467 0 40 JGAB biogenic,in-vitro COc1ccc(CC(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COc4ccccc4)C2)C3)cc1 8300326 AXCKMLXJQQCQMR-LEWJYISDSA-N 487.556 3.063 0 40 JGAB biogenic,in-vitro O=C(/C=C/c1cccc2cccnc12)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8986996 LNIBAJZGGIRENS-LEQVUBRHSA-N 464.543 3.007 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2)cc1Cl 9192848 FIKKXLLFSAACLX-UHFFFAOYSA-N 463.925 3.454 0 40 JGAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)n1 9264018 SFUOGVKEXDDHLB-LLVKDONJSA-N 450.977 3.283 0 40 JGAB Cc1ccc(NC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9389268 PSLFKRRHVHPZGN-UHFFFAOYSA-N 493.585 3.051 0 40 JGAB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4c(ccc5ccccc45)N(C)C3)C2=O)cc1OC 9433912 UAQSKRLBAFBWQW-MHZLTWQESA-N 473.529 3.157 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9464115 LVCGVFDWTOGONA-HSZRJFAPSA-N 486.590 3.042 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c1 9468086 LSNLAQPXPQOWRY-UHFFFAOYSA-N 461.565 3.465 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9502461 DGRFHWNUEIUNFK-UHFFFAOYSA-N 493.541 3.273 0 40 JGAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9577758 UHHZAFZMBLCBFH-JOCHJYFZSA-N 481.599 3.176 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(C)cc(C)c2)c(=O)c2sccc21 9598682 XCRLALNEOGMFMN-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3c(Cl)nc4ccccn34)CC2)cc1 9636945 IYNKRDOEXMITOX-ZHACJKMWSA-N 458.971 3.233 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1)n2C 9646798 ZHLLKTJEFMFDEQ-CMDGGOBGSA-N 490.944 3.041 0 40 JGAB C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)NC(=O)NC1CCCCC1 9647082 YIXRNOKCQGYJBC-LLVKDONJSA-N 467.393 3.061 0 40 JGAB CCn1c(CN(Cc2ccc(F)cc2)C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9731612 WQDFMUHOIPHNED-UHFFFAOYSA-N 472.586 3.381 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 10035065 WSVDBRWKJFTWII-AWEZNQCLSA-N 472.394 3.481 0 40 JGAB CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12 10271887 LCRPZOCYEHNNNJ-UHFFFAOYSA-N 461.497 3.342 0 40 JGAB O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 11528400 RTENOOGUWXMYSS-UHFFFAOYSA-N 495.601 3.255 0 40 JGAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2cnn(C(C)C)c2n1 11543573 GQSTUXMMJMKGGB-UHFFFAOYSA-N 455.584 3.084 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 12548147 SNBWCKSDLLWFBJ-UHFFFAOYSA-N 489.454 3.358 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H](CCSC)NC(=O)c1ccc(OC)cc1 12548912 VNCNLBFSSOQNIG-IBGZPJMESA-N 479.549 3.312 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCCCC1 12660160 CTUGYECYYPTBKB-UHFFFAOYSA-N 451.932 3.014 0 40 JGAB COc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12818716 UBLTXJRBXVQKCC-UHFFFAOYSA-N 472.592 3.396 0 40 JGAB CCOC(=O)N1CCN(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)CC1 12848756 NDNIYSJQIRIAND-UHFFFAOYSA-N 473.389 3.002 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 13073389 BWQHZKKDVPOOJL-BTYIYWSLSA-N 453.509 3.317 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 13076031 VAVKYBWDNFBBCY-UHFFFAOYSA-N 484.505 3.287 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc4ccccc4c3)C1=O)OCO2 13116193 WPDJDWXPFRTOBK-VWLOTQADSA-N 459.458 3.177 0 40 JGAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 13129537 RJPGGZFBFCQFOH-UHFFFAOYSA-N 489.903 3.497 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cccc(F)c2)cc1 13501314 WFJUAEOGBWOZLS-UHFFFAOYSA-N 464.497 3.298 0 40 JGAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504034 JNMVNYFPNSGNGC-JOCHJYFZSA-N 454.550 3.496 0 40 JGAB COCCn1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(F)cc2)CC1 13561856 OBVUGODWSSCJKZ-HXUWFJFHSA-N 464.467 3.389 0 40 JGAB COc1cc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)c(OC)cc1Cl 13729255 OEAPRGXEVXNVRR-LBPRGKRZSA-N 453.948 3.044 0 40 JGAB COc1ccc(NC(=O)NCCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 14367446 UNJFASIRNIFOLJ-UHFFFAOYSA-N 455.540 3.292 0 40 JGAB CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831168 HYAPAFVFABCWGR-SFHVURJKSA-N 455.532 3.330 0 40 JGAB O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1cccs1 16840268 SGVGIJBLEINVQA-UHFFFAOYSA-N 496.633 3.160 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 18086455 WSONQEJZGIYKPN-XZOQPEGZSA-N 471.473 3.419 0 40 JGAB CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1)S(C)(=O)=O 22252336 UAUVWVGAJZCCCJ-UHFFFAOYSA-N 475.611 3.069 0 40 JGAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccccc1 22851718 YVRLDSNAXBAOIB-HSZRJFAPSA-N 483.565 3.396 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 22921544 MOFNVLHIFJDFSK-UHFFFAOYSA-N 494.661 3.036 0 40 JGAB CCNC(=O)COc1ccc(NC(=O)c2cc(C)c(C)c(S(=O)(=O)N3CCC(C)CC3)c2)cc1 23136292 KNSUGXSAWKWMLU-UHFFFAOYSA-N 487.622 3.491 0 40 JGAB C[C@@H](NC(=O)C(=O)NCCc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181094 RKQSIJNGYKQXSN-PXDATVDWSA-N 476.646 3.475 0 40 JGAB Cc1cc(C)c(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3c(C)cc(C)cc3C)CC2)c(C)c1 23478136 PSNGIWQZLACPQE-WMPKNSHKSA-N 470.654 3.334 0 40 JGAB COc1cc(C)c(CN2CCN(C(=O)c3ccc(CN4CCCC4=O)cc3)CC2)cc1OC 23990073 MVTYAECYMHQFHG-UHFFFAOYSA-N 451.567 3.093 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(CCN2CCCC2)CC1 24774864 PSAQYVPWPUKUBF-UHFFFAOYSA-N 495.020 3.134 0 40 JGAB COc1cc(CN(C(=O)c2cccc(CN3C(=O)CNC3=O)c2)C2CC2)ccc1OC(F)F 25453776 YTFOJYDSRBONNX-UHFFFAOYSA-N 459.449 3.153 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccn(C)n3)c2)cc1Br 29953383 HYBKATQVRFDABL-UHFFFAOYSA-N 465.329 3.244 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)Nc1ccc(Br)cc1 32640187 ZRVIUMNEGYKLML-IAGOWNOFSA-N 480.409 3.163 0 40 JGAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3cc(S(=O)(=O)NC4CC4)ccc3C)o2)cc1 32868745 DZGQTUWIOFQRNG-AWEZNQCLSA-N 457.508 3.412 0 40 JGAB C[C@@H](OC(=O)[C@@H](C)n1c(=O)oc2ccccc21)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 32899841 VJZOMNDFXJCHDE-VXGBXAGGSA-N 477.395 3.091 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)C(C)C)cc1 33741766 UHUXCCMBXLKKAG-MEPUESOJSA-N 481.574 3.302 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 35338721 IULBGSZFCBRVBS-UHFFFAOYSA-N 457.578 3.228 0 40 JGAB O=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 35509627 UFYJGGDTFDFXAC-UHFFFAOYSA-N 465.966 3.429 0 40 JGAB Cc1c(O)cccc1C1=N[C@H]([C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CO1 39182769 ZRYANTNFGRJTJS-ZEVUWQFRSA-N 457.615 3.002 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)C2CCN(C(=O)C3CC3)CC2)n(-c2ccccc2)n1 40159072 OTXMIWZZNDCDSX-UHFFFAOYSA-N 452.555 3.300 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c(C)c1 72332031 VHEOCPLBQANWOI-UHFFFAOYSA-N 488.544 3.224 0 40 JGAB COc1ccc(F)cc1CN1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 96437995 JFLQYSUVNISRQK-JOCHJYFZSA-N 469.557 3.087 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)[C@@H]1CCCN1C(=O)c1cccs1 96544339 IPSZNSJHXJCGHU-AOHITCTBSA-N 461.590 3.267 0 40 JGAB CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O 100001976 WIGIZIANZCJQQY-UWUNEBHHSA-N 490.626 3.074 0 40 JGAB in-man CCC1CCN(CCC2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)CC1 100226877 TWOJQDXAFSMFDZ-HSZRJFAPSA-N 455.599 3.329 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccccc2)cc1Cl 107948481 PZJZIJZJZBMYTB-UHFFFAOYSA-N 469.003 3.471 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 140480335 DBXAJPMNDJKVCD-FBHQFGEZSA-N 466.534 3.336 0 40 JGAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 197514653 OUVDUTMMKBOUKY-SFHVURJKSA-N 457.379 3.480 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)OC 214470264 AIGBOQPCNHSGHY-XDHOZWIPSA-N 470.503 3.312 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2ccc(F)cc2)CC1 216273022 WZXWTKWQRWRXIG-JOCHJYFZSA-N 473.614 3.149 0 40 JGAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)c1 222688444 UJVNSZWBCHWSOX-UHFFFAOYSA-N 467.547 3.150 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222963620 ICCCFEQQZIGFHF-GOSISDBHSA-N 480.030 3.440 0 40 JGAB Cc1sc2ncc(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)c(=O)n2c1C 223037903 CXPLEDXCPZKQIL-JOCHJYFZSA-N 488.569 3.140 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223144134 PGSWQJXLVYUGGQ-IBGZPJMESA-N 486.421 3.167 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4cccs4)no3)s2)c1 223156000 ARKVRSAFCOBTHX-UHFFFAOYSA-N 476.565 3.031 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223763940 RBDUOGKJPYAIEL-HNNXBMFYSA-N 486.421 3.167 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)cc1 223922645 HPAGERZOCSKADZ-UHFFFAOYSA-N 458.511 3.468 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224529257 CYKGWLFHXNUCAR-HXUWFJFHSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224607595 JRTQCVYXSRYUDG-QFIPXVFZSA-N 491.629 3.480 0 40 JGAB CSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 224965740 QXTBKTUPUNTTPQ-UHFFFAOYSA-N 450.567 3.457 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225178315 NOWRPRRCDYVKKR-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)s1 225410495 JFLWCMRZSPBJLB-CYBMUJFWSA-N 459.553 3.178 0 40 JGAB CC(C)(C)c1ccc(OCc2ccccc2)c(CN2CC[C@@H](O)[C@@H](O)[C@H](N3CCOCC3)C2)c1 257252065 JTKHANHRABTPJW-SLQPCKNISA-N 468.638 3.191 0 40 JGAB Cc1c(C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C2)cccc1N1CCOCC1 257267036 MFRSURSDBWFKNQ-RXFWQSSRSA-N 469.532 3.388 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408661938 WMEVFVHWAPENIU-AWEZNQCLSA-N 494.331 3.067 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408670673 XPOHSPOPWKDGPC-MIXHGWOXSA-N 474.557 3.428 0 40 JGAB Cc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c(C)c1 409111106 BRJSLODFRACGAK-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3c[nH]c4ccccc34)c(O)nc2c1 575616638 VCLODVCTJOOBST-UHFFFAOYSA-N 476.533 3.289 0 40 JGAB Cc1nc(NC(=O)CN2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)sc1C 2037846037 LZRMCIWFVUPMLT-FQEVSTJZSA-N 477.537 3.395 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(SC)c3)n2C)c1 633980 ROYRTWLTTUCCOV-UHFFFAOYSA-N 457.581 3.458 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1 1165697 XEEFNMLOSMPXFB-HVQRGMKJSA-N 493.585 3.000 0 40 JGAB O=C(c1ccccc1Br)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)C1 1334997 BZKVWXSGNHNPPL-INIZCTEOSA-N 493.365 3.345 0 40 JGAB CC[C@@H](C)NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1 2976316 RXWOWUCQZSUCBE-LJQANCHMSA-N 480.634 3.483 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)n2)cc1 3337580 CACFTGIOGZMRBQ-UHFFFAOYSA-N 465.940 3.215 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(=O)OCc3ccccc3)c2)cc1F 3341762 WQRUROVZGHQHOA-UHFFFAOYSA-N 456.495 3.408 0 40 JGAB CC1(C)OC[C@H]([C@H]2OC(=O)C(OCC(=O)c3ccc(F)cc3)=C2OCC(=O)c2ccc(F)cc2)O1 4105154 PIIHUOLJHYLCLA-NHCUHLMSSA-N 488.439 3.352 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 8880971 XIQLRRSYGQKDOS-LJQANCHMSA-N 450.516 3.224 0 40 JGAB CCNC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9208806 MHFFDBZECXNXPK-QGZVFWFLSA-N 485.635 3.336 0 40 JGAB CCOc1ccc(-n2c(COC(=O)Cc3n[nH]c(=O)c4ccccc34)nc3ccccc3c2=O)cc1 9245203 MBCJCIGLNXLOSY-UHFFFAOYSA-N 482.496 3.307 0 40 JGAB COc1ccc(-n2c(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc3ccccc3c2=O)cc1 9283059 COHSZHPVHLMOPQ-QFIPXVFZSA-N 489.553 3.299 0 40 JGAB Cc1cc(OCCCC(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1Cl 9283407 FEISEJSLZDDTLZ-CQSZACIVSA-N 454.932 3.025 0 40 JGAB Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302575 JMKZUXUFHCJAKO-UHFFFAOYSA-N 463.976 3.109 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 9467453 NXCCHQYGWLSIMZ-UHFFFAOYSA-N 475.592 3.346 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 9469811 IWUJZCALCNDGRC-GOSISDBHSA-N 484.984 3.005 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c(C)c1 9518235 VAEYAQNVSLRMRU-UHFFFAOYSA-N 492.355 3.308 0 40 JGAB Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)cc1 9519895 URSQFIDRJLAQPQ-UHFFFAOYSA-N 481.618 3.298 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9604333 ZSPBSGCAGJAPBV-UHFFFAOYSA-N 496.541 3.302 0 40 JGAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9726123 GFUFOKLMCOOGBJ-GOSISDBHSA-N 471.604 3.399 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nn1-c1ccccc1Cl 9730264 SWYXOLJBUIRJQH-UHFFFAOYSA-N 472.954 3.231 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc([C@@H]4CCS(=O)(=O)C4)o3)cs2)cc1 9908919 ASUDFDUOZWTLBA-CYBMUJFWSA-N 464.594 3.210 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1C 11285828 XBPJXVISRCLBMV-OAHLLOKOSA-N 458.486 3.224 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3cccc(NC(C)=O)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996924 MUJOJCVCPCJOMX-LJQANCHMSA-N 468.535 3.129 0 40 JGAB CCN1CCC[C@@H]1CNC(=O)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(C)C 12321369 KLJUFHBTLRMBAE-NQIIRXRSSA-N 453.612 3.442 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)c1C 12568402 HMDYEZOPSQINNH-UHFFFAOYSA-N 479.577 3.211 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(c4ccncc4)CC3)nc3ccccc32)cc1 12762775 FDVXBONESMAHSZ-UHFFFAOYSA-N 469.545 3.071 0 40 JGAB CC(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 12944430 GNXVRCYWMXORRC-UHFFFAOYSA-N 455.584 3.179 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O 13576647 GAYKQQXADJDTNK-OAQYLSRUSA-N 450.926 3.344 0 40 JGAB COc1ccc(OC)c(NS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)c1 13585961 PQROZYKWBXTXHN-UHFFFAOYSA-N 450.538 3.160 0 40 JGAB CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(-c5ccccc5C)nn4)CC3)cc2C[C@@H]1C 13663893 OKYFHXYGQPQECQ-IBGZPJMESA-N 491.617 3.260 0 40 JGAB Nc1c(N(C[C@H]2CCCO2)C(=O)Cc2cccc3ccccc23)c(=O)[nH]c(=O)n1Cc1ccccc1 14111737 HKYYHSBONSIOLI-JOCHJYFZSA-N 484.556 3.075 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2C[C@@H]2CCCO2)c1 14129292 VZAGVMHEJQJYIR-KRWDZBQOSA-N 452.540 3.144 0 40 JGAB CCCCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(Cl)cc3)nn2c1=O 16735541 ZZZSQSSIAJTDNZ-ZHZULCJRSA-N 453.951 3.482 0 40 JGAB 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CC(C)OC[C@@H](O)CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583881 MVNJPVWPEMSEIR-DEOSSOPVSA-N 482.625 3.298 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc2ccccc12 667388 PBPSAGBFVNYNJN-UHFFFAOYSA-N 487.603 3.029 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1C 2634927 QDBKXOQTMSDKAD-UHFFFAOYSA-N 465.483 3.251 0 40 JGAB CCN(C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 3521278 YJADNVBEFNDDEJ-LJQANCHMSA-N 466.559 3.403 0 40 JGAB COc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)cc1 3841483 AGPIOULFDQMKFQ-RBUKOAKNSA-N 483.565 3.416 0 40 JGAB biogenic,in-vitro CC(C)[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 8449465 WSZBCXROWLNWAN-ITOHMHRPSA-N 462.340 3.231 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)n2)c1 8917577 USASOXQZUKQIDO-KRWDZBQOSA-N 478.574 3.252 0 40 JGAB COc1ccc(C2(CN3C(=O)[C@H](CCC(=O)Nc4ccccc4)N=C3O)CCOCC2)cc1 8991349 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NC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccc(Cl)cc1 12764676 UBZOVPNKRGNZKE-UHFFFAOYSA-N 463.881 3.152 0 40 JGAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(S[C@@H](C)C(=O)Nc3cc(C)on3)s2)no1 12809248 XBGHQPYDNZMORR-UWVGGRQHSA-N 454.559 3.370 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1 12854370 MFHVKDVRZANQST-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@]34C=C[C@H]2O4)c1 12895097 BWMLNTZNMVKVKI-GFXAMXPBSA-N 485.540 3.308 0 40 JGAB biogenic CCOc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12986756 QTRHMZMZTJSIHX-UHFFFAOYSA-N 488.606 3.306 0 40 JGAB CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)N[C@@H](c2ccc(C)cc2)c2cccs2)c1=O 13009713 MNRSRBAMUIPRRA-NRFANRHFSA-N 495.630 3.320 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(C)n(-c4ccccc4)c3=S)CC2)c(C)c1 13069546 QVVPREMAVWGMPX-UHFFFAOYSA-N 457.625 3.293 0 40 JGAB Cc1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 13112683 VSRGASZVUVDPFQ-UHFFFAOYSA-N 466.563 3.331 0 40 JGAB O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)F)cc1 13149690 BAZACHUVHCRSIX-SFHVURJKSA-N 468.478 3.013 0 40 JGAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc(OC)c1O 13567415 ZFHIGFUCWMRIIN-AWEZNQCLSA-N 457.483 3.398 0 40 JGAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cc(C)cc1C 13735737 SIZRMLWKYIYXTB-UHFFFAOYSA-N 466.581 3.124 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 14246598 IQMONQXCFAZQND-VWLOTQADSA-N 491.544 3.066 0 40 JGAB O=C(Nc1ccccc1OCC(F)(F)F)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14553974 OMQJWFSCLHICGC-CQSZACIVSA-N 467.469 3.427 0 40 JGAB CCCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 15082426 CUTWZJNGWRGQML-DEOSSOPVSA-N 453.564 3.045 0 40 JGAB CCc1ccc2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969646 BOKHKNPWCQWAOW-YTEUAAESSA-N 495.579 3.160 0 40 JGAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)C1 16164154 VZTLKBGUEWYFOM-GWXFAVFMSA-N 478.611 3.409 0 40 JGAB CCN(CC)C(=O)c1cccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)c1 16206650 WPWCTZAKAKHMLX-UHFFFAOYSA-N 456.502 3.413 0 40 JGAB C[C@@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16824624 ZKOQTFIFVHJKMO-HABKJSAYSA-N 452.429 3.318 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1OC 20108233 AYUONAURKZRPAQ-UHFFFAOYSA-N 474.623 3.337 0 40 JGAB CC/C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 20324190 OWPSISXDDVBHFX-OBVHCKHUSA-N 474.517 3.097 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1ccccc1Cl 22228810 HBTHMTMPVUSAKM-UHFFFAOYSA-N 463.987 3.248 0 40 JGAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 22711233 ACZBQSINCNYLMH-SCOAYWHSSA-N 475.320 3.453 0 40 JGAB CCCCNC(=O)CN1CCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1 22805029 CLJFXLDQLQOKHQ-UHFFFAOYSA-N 474.030 3.339 0 40 JGAB CCc1cc2c(CN3CCN(Cc4nc(-c5ccc(OC)cc5)no4)CC3)cc(=O)oc2cc1O 22826778 ZCZKXRHNSZLIHG-UHFFFAOYSA-N 476.533 3.437 0 40 JGAB COc1ccc(NC(=O)c2cnc3c(c2)c(C)nn3C)cc1NS(=O)(=O)c1ccc(F)cc1 23743339 PXZLUJGUMIMAIU-UHFFFAOYSA-N 469.498 3.478 0 40 JGAB O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 23846577 WELXOAXGRYHNNG-AWNIVKPZSA-N 479.396 3.339 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 23968526 BNCALJSBLGMWOZ-UHFFFAOYSA-N 491.613 3.200 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 24601207 XDHVYZLRXGKYFC-UHFFFAOYSA-N 491.042 3.219 0 40 JGAB C[C@@H](Nc1ccccc1N1CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 24831673 WCFVZAMDTKSAJK-LJQANCHMSA-N 472.611 3.137 0 40 JGAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 26100326 DBQVIVQLTAATAG-UHFFFAOYSA-N 450.608 3.045 0 40 JGAB Cn1cc([C@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2ccc(C(=O)O)cc21 36367214 CWZGMCCVAFQGFU-HXUWFJFHSA-N 450.520 3.434 0 40 JGAB CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 40033573 GVXYQHHSMRTWAD-SFHVURJKSA-N 462.568 3.074 0 40 JGAB O=S(=O)(NCCSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1ccccc1 40152422 LWERGTLXHGKDOV-OAHLLOKOSA-N 450.611 3.256 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)n3nc(-c4ccccc4)ccc3=O)cc2)n1 44395630 UXZCWXMYUNOPDY-KRWDZBQOSA-N 490.545 3.009 0 40 JGAB CC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2cccc(C)c2C)CC1 57671658 ARTXXPQOXAHUBV-JOCHJYFZSA-N 468.627 3.303 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988711 NQEVWZGPPPRWGA-NRFANRHFSA-N 459.568 3.033 0 40 JGAB COc1ccc(CCNC(=O)CCn2nc(-c3ccc(Br)cc3)ccc2=O)cc1OC 67261673 JERQRBWZBGSYQA-UHFFFAOYSA-N 486.366 3.439 0 40 JGAB Cc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1Cl 71328445 WLJRDTBKXBRXHH-UHFFFAOYSA-N 467.869 3.392 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(O)n1)NC1CCCC1 71765042 MJLOLIHXBVKLHX-UHFFFAOYSA-N 462.380 3.473 0 40 JGAB COc1ccc(CN(C(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)C2CC2)cc1 89914311 GEZABJXRFIOXAG-HSZRJFAPSA-N 486.366 3.416 0 40 JGAB COc1ccccc1N1CCN(c2cnn(C34C[C@H]5CC(C[C@@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)CC1 101282146 SJUBZRRWKODFGS-AAZAVPCTSA-N 499.011 3.468 0 40 JGAB O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 103242409 NUEBBSLTXUAPNE-WZGNDQMWSA-N 497.455 3.003 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O 222484006 RHSJRIHFQAZSPW-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223006945 KCURUQNJQMRMPJ-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB COc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 223488481 PWFUQOSFHCDYRB-UHFFFAOYSA-N 454.548 3.224 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223789569 PUTLXGNXWJRVIX-SFHVURJKSA-N 485.581 3.298 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccccc32)cc1 224995162 SHMAGYNJIDXDFA-VWLOTQADSA-N 493.585 3.427 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cccc(OC)c3)S(C)(=O)=O)s2)cc1 225639807 WOYQFVGIGLXWBR-ZDUSSCGKSA-N 462.553 3.016 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225681974 VNJJRMDMFFKFGJ-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229547 AORBUQKCWPVNQK-UXGLMHHASA-N 480.586 3.313 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3)C2)CC1 257220418 DKUJGCFODPYRFE-LJQANCHMSA-N 452.555 3.250 0 40 JGAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 257259725 KZRFWEPEEUQEFM-QFIPXVFZSA-N 464.562 3.475 0 40 JGAB COc1ccc(C2(C(=O)N3CC[C@@]4(CN(Cc5ccccc5)C(=O)O4)C3)CCOCC2)cc1 257262237 LKRLNDRIOCSALI-VWLOTQADSA-N 450.535 3.367 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260952346 KBOSVVVHPWNHPT-YADHBBJMSA-N 487.666 3.444 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1Cl 408635854 JUOGNZZHVLZQRC-LJQANCHMSA-N 492.041 3.488 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 408669807 SBECBNFDFBUCDK-WIYIXTBSSA-N 498.535 3.211 0 40 JGAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 408704338 MHCOSZGVZHQKPD-UHFFFAOYSA-N 493.585 3.202 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1I 409065514 MFNCMGPYKHUKKO-MDWZMJQESA-N 461.277 3.289 0 40 JGAB COc1cc(/C=C2/NC(=O)N(C)C2=O)ccc1OCc1ccc(I)cc1 409188688 JYAIIYKRBRHBJX-OQLLNIDSSA-N 464.259 3.401 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1 409351347 SOXYSRVUIJRBMX-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cccn1 585281308 YTLXBZBPLLHNLF-MHZLTWQESA-N 481.593 3.312 0 40 JGAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(C(=O)Nc3cccc(F)c3)CC[C@H]2CC1=O 1534609809 UERTUGVXCOXAIK-JTAQYXEDSA-N 493.620 3.358 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 1212546 YUGXPHDJFOEIEN-ZRELAVNMSA-N 498.988 3.469 0 40 JGAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 2363660 IJUNIGCVDMSPFE-UHFFFAOYSA-N 477.955 3.066 0 40 JGAB Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)c(=O)n(-c2ccccc2)n1C 2618761 PBGDIVKLDSQVQD-UHFFFAOYSA-N 491.013 3.491 0 40 JGAB CCn1cc(NC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)NCc2ccco2)n1 2809767 YDDBVFIGFKOWLQ-UHFFFAOYSA-N 480.546 3.382 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(F)c(F)c1F 3247560 AYRCYJIBWUWGTJ-UHFFFAOYSA-N 456.442 3.074 0 40 JGAB Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C 3328635 UDTCKWBZUINJEH-UHFFFAOYSA-N 488.569 3.488 0 40 JGAB Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 8720112 XDXOESMAWOOSRX-UHFFFAOYSA-N 475.568 3.076 0 40 JGAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1=O 8727254 WKNBARCQOJBMMA-MJGOQNOKSA-N 467.547 3.306 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CCCN(c4nc(Cl)nc5[nH]cnc45)C3)c2c1 8991784 ZDMMGPGNXLEIBH-CQSZACIVSA-N 453.934 3.072 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1C 9127515 TWSHAZCHQLSJDF-UHFFFAOYSA-N 490.559 3.376 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N3CCN(c4ncccn4)CC3)n2n1 9201826 PZZRIJOQDWXBJC-UHFFFAOYSA-N 459.579 3.244 0 40 JGAB CC(=O)NCCc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9258004 XCKUAUBEEJYJEL-NDEPHWFRSA-N 469.541 3.238 0 40 JGAB CCOC(=O)c1sc2nc(CSCC(=O)OCc3c(C)noc3C)[nH]c(=O)c2c1C 9283002 SXRIWWINAVKCTG-UHFFFAOYSA-N 451.526 3.051 0 40 JGAB COc1ccc(CNc2nc(-c3cccnc3)nn2S(=O)(=O)c2ccccc2)cc1OC 9288890 CNPMKIYGHBXLFZ-UHFFFAOYSA-N 451.508 3.206 0 40 JGAB CCCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21 9367167 BVRDIYCGDGDPQG-UHFFFAOYSA-N 486.579 3.265 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1 9409940 MREZYJMXTCZHPW-UHFFFAOYSA-N 492.532 3.445 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c2ccccc2O1 9414331 BXZMSQAQRQYLCO-FXAWDEMLSA-N 450.520 3.032 0 40 JGAB NC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3 9463465 XROVCKHSYUEZQA-UHFFFAOYSA-N 480.571 3.418 0 40 JGAB COc1ccc(-c2coc3cc(OCC(=O)N4C[C@H](C)O[C@@H](C)C4)ccc3c2=O)cc1OC 9547277 SQCSLGMDRHESCM-HOTGVXAUSA-N 453.491 3.492 0 40 JGAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)CC1 9586754 SBAJHMDEOYFFBA-HNNXBMFYSA-N 470.595 3.434 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)[C@H]1COc2ccccc2O1 9704256 QHMSQIIHQDNWTQ-LVSMMTLPSA-N 476.457 3.281 0 40 JGAB COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc12 9707987 WNQPWSNTVDCJCJ-UHFFFAOYSA-N 477.608 3.316 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccco2)n1-c1ccccc1 9795444 AURXYXZDNCQBER-UHFFFAOYSA-N 452.517 3.464 0 40 JGAB CCOc1ccc(CNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 10448742 VCTOZQWZUCLACO-UHFFFAOYSA-N 455.374 3.239 0 40 JGAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 10542467 BTYWGGMJRGUVNX-UHFFFAOYSA-N 486.590 3.237 0 40 JGAB CCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccc(Br)o3)no2)cc1OCC 12412121 HQXHOYIKLVVNPI-UHFFFAOYSA-N 493.314 3.049 0 40 JGAB COc1ccc(OC)c(COC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 12420236 JIJUVPHEIQNXPI-FQEVSTJZSA-N 454.489 3.422 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(SC)n3-c3ccccc3)CC2)cc1 12550005 VBWRDNGLMXXGRI-UHFFFAOYSA-N 486.619 3.140 0 40 JGAB Cc1ccc(NC(=O)COc2cc(Cl)cc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 12751872 DKJMCRFBHLPYJV-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB O=C(CN1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1)N1CCCCCC1 12864886 RTOLWUQDQHGGLN-UHFFFAOYSA-N 472.593 3.095 0 40 JGAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@@H]1c1ccc(OC)c(OC)c1 12948468 LLLGMWSKYNDJEI-HSZRJFAPSA-N 479.537 3.156 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1 12992220 ZNOURYTYCBJVRO-UHFFFAOYSA-N 456.543 3.083 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13499188 MGYGIMCXOZDXPN-GBXCKJPGSA-N 496.612 3.073 0 40 JGAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(NC(C)=O)cc4)s3)CC2=O)cc1 13944311 RKNPHARCGWJNJN-OAHLLOKOSA-N 451.508 3.278 0 40 JGAB CSCC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969809 RXRYIIZTKXZRTH-PUFAWVJESA-N 484.021 3.365 0 40 JGAB biogenic COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OC 16227363 NCJSLZUVCLPFTJ-UHFFFAOYSA-N 470.547 3.242 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O 16511635 TYVRTTIBLKPAKK-UHFFFAOYSA-N 459.502 3.117 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(F)c(F)c2)c2sc3nc(CC)nn3c2O)CC1 16690249 ILOIAIZQVPXKOE-MRXNPFEDSA-N 451.499 3.201 0 40 JGAB Cc1ccc(CN(C)C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)c(C)c1 19356115 RWEHNCVINSVEFX-HHHXNRCGSA-N 477.561 3.193 0 40 JGAB O=C(c1cccs1)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 20719036 WVWSQSGDWSCXEI-AWEZNQCLSA-N 451.470 3.104 0 40 JGAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1 20728442 CVCNBTXJWJHBGP-DOTOQJQBSA-N 467.389 3.124 0 40 JGAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc2c(c1)OCCO2 21841777 OQCKWSLGTRYZQX-UHFFFAOYSA-N 465.428 3.270 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C(=O)OC)cc1 22271632 RJDKPYDLWWLJAL-QHCPKHFHSA-N 482.558 3.400 0 40 JGAB O[C@H](COC[C@H]1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 22573377 MBOPIIDHRNHUDB-PMACEKPBSA-N 452.473 3.045 0 40 JGAB C[C@H](C(=O)Nc1ccc(SC(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1 22930800 OCUMGNGQMYVQNO-QGZVFWFLSA-N 454.587 3.349 0 40 JGAB Cc1c(NC(=O)CSCC(=O)NCCOc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 23746257 QCQDSKKBKBLDTR-UHFFFAOYSA-N 488.997 3.005 0 40 JGAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 23983711 UCWAQPIHDWSVNM-UHFFFAOYSA-N 496.614 3.326 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)c3ccccc3n2)c(C)c1 23990056 GNDWJEYABCUFIT-UHFFFAOYSA-N 472.589 3.135 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)cc2)c1C 24575198 BIFOZUOTRBUKHH-UHFFFAOYSA-N 470.551 3.296 0 40 JGAB COc1ccc(C(=O)CCC(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1OC 25062905 KTXCZGFVKJJCHB-UHFFFAOYSA-N 478.549 3.370 0 40 JGAB O=C(Nc1cccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c1)[C@@H]1CCCO1 25867362 WJFRYQHCFGDGEO-QFIPXVFZSA-N 457.958 3.294 0 40 JGAB CSc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1C(=O)N1CCOCC1 26117210 PFFFKFUUQSBTLQ-UHFFFAOYSA-N 480.677 3.401 0 40 JGAB CSc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1C(=O)N1CCOCC1 26117449 JYWJOSSDPOBYBP-UHFFFAOYSA-N 480.677 3.401 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OC 33742314 VTUXYLOVDDUBAX-VGOFMYFVSA-N 462.842 3.386 0 40 JGAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NCc1ccc(F)cc1)CSC2 35127766 WZHGPPCXCONRSS-YWEYNIOJSA-N 480.521 3.466 0 40 JGAB CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O 38322241 FLNFGIKCCOPBMZ-QBNCKDSPSA-N 486.915 3.017 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 38652516 LIBGFZILODBWJA-QZTJIDSGSA-N 497.309 3.391 0 40 JGAB C[C@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1 49006655 DJHXMQBAVOHMAF-AWEZNQCLSA-N 452.902 3.125 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(Sc4cccc(F)c4)nccn3c2=O)cc1Cl 49009159 IPWHZYXVMHEEGG-UHFFFAOYSA-N 459.890 3.482 0 40 JGAB COc1ccccc1NC(=O)c1nnn(Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)c1N 57511835 UPZYWKVUFVNFAM-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB CCS(=O)(=O)[C@](Cl)(I)[C@@H](O)c1ccc(Br)cc1 96520079 BVVXAMAQXRVZHI-VHSXEESVSA-N 453.523 3.245 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(Cl)c21 100821298 GFFPDXQKNPYDBM-XDOYNYLZSA-N 465.984 3.138 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 102129806 UCDDTZGTLXCNAY-STQMWFEESA-N 458.820 3.182 0 40 JGAB CC[Sn](CC)(OC(C)=O)O[Sn](CC)(CC)OC(C)=O 195997492 VFGMUQFCOUTPLM-UHFFFAOYSA-L 487.757 3.093 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222472586 QTGWUOWMJXJMTE-JOCHJYFZSA-N 473.639 3.401 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222507974 YVMDAOIHYRKVRT-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222652974 XLACEFICSINJTK-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223157993 GUDWSFBMYBMRGK-DHIUTWEWSA-N 478.574 3.345 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCCCC2)cc1 224306521 GHODTUYVRWCKHH-UHFFFAOYSA-N 471.623 3.266 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2 224959272 DBEHFBHGUWFVBD-UHFFFAOYSA-N 459.568 3.243 0 40 JGAB O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225079662 ZQXCPMNMVWLPFV-UHFFFAOYSA-N 477.542 3.113 0 40 JGAB O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225563971 TUFMPEPACHPZFZ-UHFFFAOYSA-N 450.516 3.191 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225591054 QIPHSNKDVZVWPI-MRXNPFEDSA-N 483.993 3.042 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 226002252 FWEMPQUODPCOFA-UHFFFAOYSA-N 460.987 3.436 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226071328 DZYQFLGXWLYRLB-UHFFFAOYSA-N 472.567 3.442 0 40 JGAB CCn1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)CC2)cn1 257213570 CIDPFFATAOGBLK-UHFFFAOYSA-N 488.032 3.022 0 40 JGAB C[C@@H]1CCCN(c2cc(C(=O)N3CCOC[C@]4(C3)CN(c3cccc(F)c3)C(=O)O4)ccn2)C1 257220648 DLOVRZBMDBDART-CJAUYULYSA-N 468.529 3.325 0 40 JGAB Cc1nc2ccc(NC(=O)CN3CCC[C@@H]3c3ccnc4c(C(=O)NC5CCCC5)cnn34)cc2[nH]1 257332660 XYELJVJRRPDCBU-JOCHJYFZSA-N 486.580 3.362 0 40 JGAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 260901816 OHENYVFLTWQCJX-JSGCOSHPSA-N 492.903 3.470 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260945418 UYIUVTHWFDUOIC-BFUOFWGJSA-N 491.006 3.305 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)sc2c1CCC2 408605825 KDAZQJCDJUXZFS-UHFFFAOYSA-N 456.973 3.390 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)cc1 408661418 VTYWOYUDSPWHGX-LJQANCHMSA-N 452.507 3.405 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662666 PEBZSZFMPPGRPP-WIOUJZMWSA-N 464.440 3.019 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1C 408663434 YFAXATQEJLHGRN-LJQANCHMSA-N 452.507 3.403 0 40 JGAB CCOC(=O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 408985010 KGNFFRXPFWICMT-JOCHJYFZSA-N 453.495 3.294 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(C)o1 408992096 ZNJRRRQQXNKKGN-DMGNWNAPSA-N 486.933 3.082 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1nc(CNC(=O)c2ccccc2C)n(C)c1=S 409154192 MYQCBQIGHPXLRN-UHFFFAOYSA-N 459.959 3.490 0 40 JGAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 409376339 AACPEZIUCMDAJR-MRXNPFEDSA-N 475.427 3.298 0 40 JGAB O[C@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCCn3ccnc3)c2)C1 585270471 CZOGMDRANWADQY-VWLOTQADSA-N 455.530 3.134 0 40 JGAB Cc1ccc(C)c(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3c(C)ccc(C)c3C)CC2)c1C 641939845 OTYYAPIQMFERTR-WMPKNSHKSA-N 470.654 3.334 0 40 JGAB CC(C)CC(=O)N1CCCN(C(=O)CCn2cnc3ccccc3c2=O)CCNCc2ccccc21 643557785 ZFVCGVBAHGXHFN-UHFFFAOYSA-N 489.620 3.188 0 40 JGAB COc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)cc1OC 643572765 HQBCPCRYXKYPNP-UHFFFAOYSA-N 490.556 3.363 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2cc(OC)no2)Cc2cc(F)c(F)cc21 643581443 RWVQKGRLWIPCIV-UHFFFAOYSA-N 478.540 3.391 0 40 JGAB C[C@H](NC(=O)[C](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 1560410129 WGZOZUYHNCEODL-FPTDNZKUSA-N 478.475 3.223 0 40 JGAB Nc1c(Br)cc(Br)cc1CNC(=O)c1cccc(-n2cccn2)n1 1596748015 YWBJFNQTLQIXPO-UHFFFAOYSA-N 451.122 3.305 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccccc1F 902362 XHYAIISNQOXJTH-UHFFFAOYSA-N 462.528 3.391 0 40 JGAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCC(C(N)=O)CC3)c2cc1OC 2228979 WWTKOMZFXUYMMA-UHFFFAOYSA-N 466.538 3.423 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2)cc1 4422735 RTVRLXOBVVCSID-XZOQPEGZSA-N 465.527 3.365 0 40 JGAB O=C(CNC(=O)c1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8746722 KYQUHECMJUDJRV-UHFFFAOYSA-N 487.559 3.079 0 40 JGAB NC(=O)c1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C(=O)c3ccccc3)CCCC4)n2)cc1 8935649 IDTHSLPUNYKFKN-UHFFFAOYSA-N 486.557 3.249 0 40 JGAB CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1 9191059 QBJMYYXLSOVJEN-HXUWFJFHSA-N 462.550 3.184 0 40 JGAB CCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 9344618 QSOKTVPORHTWNV-HUUCEWRRSA-N 476.620 3.441 0 40 JGAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9441325 TWPSJOSVQYPDDP-UHFFFAOYSA-N 458.591 3.177 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)C1=O 9491266 KJHUDMJOXXWOAS-XMMPIXPASA-N 488.529 3.118 0 40 JGAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 9585716 ODEFYTXXRWVBQX-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H]3CN(C(C)=O)c4ccccc4O3)n2)s1 9593074 KMPDPUNJRXMPJV-GOSISDBHSA-N 456.549 3.260 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccccc3)C2=O)cc1 9833250 CXNORMAFMYXCGA-ATVHPVEESA-N 453.476 3.020 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccncc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973054 QYZDBEVSUBUCEL-LEWJYISDSA-N 462.458 3.173 0 40 JGAB CN(CCS(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1)S(=O)(=O)c1ccc(F)cc1 10509314 ZAEVLKLQKAFHRF-UHFFFAOYSA-N 497.639 3.265 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12 11696233 NXKKXSGTDYUTIX-CQSZACIVSA-N 456.549 3.351 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 12497176 ZHZSLMADHRXPPU-NLJXWPIHSA-N 486.524 3.093 0 40 JGAB C[C@@H]1Oc2ccccc2N(CCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)C1=O 12568123 VAXBFJBVGMRQQS-LBPRGKRZSA-N 456.852 3.486 0 40 JGAB Cc1ccc(NCC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 12594893 IWDNDTVNDVZJBH-IBGZPJMESA-N 467.591 3.458 0 40 JGAB COc1ccc(-c2nc(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cs2)cc1OC 12972980 IGYSHRVGSKSJLO-UHFFFAOYSA-N 450.520 3.265 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(Br)s3)c2)C[C@@H](C)O1 13001019 FTRWHZULSSVONU-ZIAGYGMSSA-N 487.441 3.281 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccccc3Cl)CC2)cc1 13037912 CKJMPXVHSFTACY-SFHVURJKSA-N 464.031 3.476 0 40 JGAB O=C(Cn1[nH]c(=O)ccc1=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 13040862 SCDMXLIJBCPEJY-ZDUSSCGKSA-N 481.361 3.179 0 40 JGAB O=C(/C=C/c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13070822 PYHCCOSDFSTWEO-VMPITWQZSA-N 462.955 3.048 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13110132 DCTJWDKDHIFJPT-UHFFFAOYSA-N 451.958 3.209 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1 13501902 LSRZILPURTWJLH-OAQYLSRUSA-N 478.590 3.380 0 40 JGAB O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C(=O)N1CCc1ccccc1 13572051 PKKAQCSJCWKAAO-SVEHJYQDSA-N 498.558 3.385 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 13671780 SPAHUNOSBQUYTM-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716755 JIQZSWMEKKEWII-FQEVSTJZSA-N 476.551 3.060 0 40 JGAB Cc1cc(C(=O)COC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)n1-c1nccs1 17152560 RWOPSKBVUQFECW-UHFFFAOYSA-N 462.487 3.433 0 40 JGAB Cc1nc(-c2ccccc2)sc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 17365401 NFTKLTKBPWQTFJ-UHFFFAOYSA-N 458.561 3.496 0 40 JGAB CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1 19938205 HLYABXCBGBTTLV-UHFFFAOYSA-N 470.371 3.252 0 40 JGAB CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCOCC2)o1 19941084 OIKNYCMFUPAAEL-IBGZPJMESA-N 459.562 3.444 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008024 BURZEJMUSMZMKW-FQEVSTJZSA-N 456.495 3.125 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008972 NVCPBHSLLVUVMQ-JOCHJYFZSA-N 482.558 3.319 0 40 JGAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCN1CCOCC1 20411393 DCMQVXCZSXUKTE-ZEQKJWHPSA-N 493.007 3.229 0 40 JGAB biogenic CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)CC1 22025351 BGSIMSHBRLZJRB-SFHVURJKSA-N 479.606 3.367 0 40 JGAB O=C(CSc1nncn1Cc1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22193881 FWVVDMFXCDKOGU-UHFFFAOYSA-N 451.474 3.379 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 22357925 DPJQIYQNRNYYSE-IBGZPJMESA-N 488.635 3.033 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929595 HSZGEGSVFCBBLS-RUZDIDTESA-N 474.565 3.239 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O 23125880 ZMNGQHBFLHYUFL-UHFFFAOYSA-N 490.472 3.008 0 40 JGAB O=C(CSc1nnc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)s1)Nc1ccccc1 23141610 QLIZWKOZFCFLNQ-UHFFFAOYSA-N 487.582 3.136 0 40 JGAB COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 25781267 GRDVOPLNSFBDFE-AZUAARDMSA-N 474.579 3.344 0 40 JGAB CCc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1 36685862 FRNJGYCQZFJDSE-UHFFFAOYSA-N 450.520 3.395 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccccc2)cc1OC 59515851 TXPYLRCWTJRHNA-UHFFFAOYSA-N 482.602 3.296 0 40 JGAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286689 LZTVZGYJPGRYSA-DEOSSOPVSA-N 465.550 3.323 0 40 JGAB NC(=O)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1 96115896 ONGXEANLEBVGFT-XUZZJYLKSA-N 456.454 3.189 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)cc1 100873128 NOAMFFMVCBFUJY-FCQUAONHSA-N 477.608 3.129 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2CC)c1 108074103 SVKAJEBHCZIWNN-UHFFFAOYSA-N 467.551 3.136 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 138586620 CXLIBQGDRUNCDA-PXNSSMCTSA-N 452.507 3.027 0 40 JGAB C[C@H](C(=O)NCc1nc(-c2cccc(Cl)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222567585 DQQHALMODLJSGO-LLVKDONJSA-N 470.885 3.139 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222873455 MAUUXXCNFWGUHN-LJQANCHMSA-N 489.613 3.096 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1cc(C)c(C)cc1C 223498862 JJNWRGVSPBEMIU-FQEVSTJZSA-N 474.623 3.451 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc2c(c1)OCCO2 223535023 TUKPNPFLAQFMDY-UHFFFAOYSA-N 474.564 3.161 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccccc2)cc1 223703539 BVIDPUIKUAHDQR-UHFFFAOYSA-N 464.594 3.493 0 40 JGAB C[C@H]1Cc2ccccc2N1CCCNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224516608 BAENFRNBGJEPNZ-HOTGVXAUSA-N 451.539 3.077 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCCC2=O)cc1 225006911 QDJRIXYJNYVNBR-JLPGSUDCSA-N 473.529 3.498 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)n1 257334791 YHKHRPCCQJHOPN-FQEVSTJZSA-N 467.545 3.332 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C[C@@H]5c5ccccc5)[C@H]4C3=O)c2)no1 408658902 JHKOQOJWKUDNRJ-KRTCKXGQSA-N 499.523 3.708 0 40 JGAB COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCC(C)CC1 408706148 WBHJGTHGTSPCKU-UHFFFAOYSA-N 498.605 3.166 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1 409155332 QTTLIZMUXLZXBA-MRXNPFEDSA-N 483.594 3.201 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)cc1Cl 409184193 XXXYNEQMEKAORZ-CAOOACKPSA-N 459.911 3.188 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1C 409364415 XUJJZRUOOLFQMQ-YBFXNURJSA-N 450.520 3.169 0 40 JGAB Cc1cnn(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)cc4)C3)c2)c1 585281310 IALRNPZPKOMTGP-DQEYMECFSA-N 471.985 3.301 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1OC 892963 DWWTXNZISFFNGH-XMMPIXPASA-N 494.613 3.487 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@H]2CCCO2)cc1 907250 CPOIUYSYYNMLJJ-LJQANCHMSA-N 467.551 3.427 0 40 JGAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)ccc1-n1cnnn1 1347063 VEUCAFJUMNLYPQ-OAHLLOKOSA-N 494.499 3.029 0 40 JGAB Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 2115887 RSDGODDXMFYGRS-UHFFFAOYSA-N 496.903 3.336 0 40 JGAB biogenic C[n+]1cn(CCCCCCn2cc([C@@H](O)c3ccccc3)[n+](C)c2)cc1[C@@H](O)c1ccccc1 2307513 AQXXFQBXCUDWBS-NSOVKSMOSA-N 460.622 3.363 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@@H]1c1cccc(Cl)c1 2435762 MXXURYYHFHKORW-FQEVSTJZSA-N 480.904 3.455 0 40 JGAB COc1cccc(NC(=O)CN(CC(=O)Nc2cccc(OC)c2)C[C@H]2COc3ccccc3O2)c1 3289545 HBDSIUOWPOWSTP-QHCPKHFHSA-N 491.544 3.423 0 40 JGAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 4354184 PRCZGQCBEJLEHF-ZJSXRUAMSA-N 479.508 3.218 0 40 JGAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)N1CCOCC1 6600269 LTZNFUOWHCKKGE-UHFFFAOYSA-N 475.567 3.375 0 40 JGAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 8898118 HZSLRPCTOHVPQZ-UHFFFAOYSA-N 480.970 3.361 0 40 JGAB C[C@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCO2 8943276 MPEFIGCFRQOGBB-INIZCTEOSA-N 491.931 3.471 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc(C(=O)OC)c1 9245619 BYWHTWLTXIROBN-UHFFFAOYSA-N 486.477 3.402 0 40 JGAB O=C(CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccc(Cl)cc1 9262815 LPIQIOIXZDNEHN-XDHOZWIPSA-N 464.865 3.360 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ncc(C)s1 9340775 RKWSVLKZIDOSCJ-OGWOLHLISA-N 496.630 3.161 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1 9468800 PNZOGWLFUQOJPT-UHFFFAOYSA-N 466.563 3.244 0 40 JGAB CCCCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 9519746 HTSQKCGQJPQMPE-UHFFFAOYSA-N 497.617 3.255 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1ccc2c(c1)OCCCO2 9582449 MOINIHSOQDNSMT-VQHVLOKHSA-N 465.506 3.164 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9583810 DCJMKDMWGJBNID-UHFFFAOYSA-N 482.514 3.078 0 40 JGAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)o1 9633779 BRVBPORQJZRKJG-CYBMUJFWSA-N 480.543 3.330 0 40 JGAB Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)o1 9662301 UMVNCHFXCJVCIQ-RMKNXTFCSA-N 452.916 3.221 0 40 JGAB O=C([C@H]1CN(S(=O)(=O)c2ccc(Br)s2)c2ccccc2O1)N1CCCCC1 9753754 IKZGTNIIACGHMP-OAHLLOKOSA-N 471.398 3.479 0 40 JGAB COc1ccc(COC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1F 9868384 MUSJVZHUZAQUGO-UHFFFAOYSA-N 458.305 3.395 0 40 JGAB COc1cccc(CNC(=O)COC(=O)C2(NS(=O)(=O)c3ccc(Cl)cc3)CCCCC2)c1 9963666 DEWMYQBDSVUADF-UHFFFAOYSA-N 494.997 3.189 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 11245955 ABZDQSIRXYFLRK-HNNXBMFYSA-N 455.486 3.207 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)CC2)cc1C 11546809 GHRJLHHAHQTTRE-JOCHJYFZSA-N 499.681 3.428 0 40 JGAB C[C@H](OC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 11722481 ITGDVNVTMWFQRO-JXBIKWDOSA-N 461.967 3.458 0 40 JGAB CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccccc3)c2=O)CCC4)CCO1 12408634 GRBFRAYPBHLECC-KRWDZBQOSA-N 467.591 3.160 0 40 JGAB CCOc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc(Br)c1OC 12689267 OHTLELOKPFBZKE-UHFFFAOYSA-N 487.372 3.368 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 12748719 PYLAMMXRPKOYFS-UHFFFAOYSA-N 463.408 3.433 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2ccccc2c1=O 12787620 RXZRERGRPKYGCO-CYBMUJFWSA-N 486.619 3.374 0 40 JGAB NC(=O)c1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 12909618 YSANKPOAMBKEQF-UHFFFAOYSA-N 481.452 3.227 0 40 JGAB CC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 13505157 FFVUJQDJUBGHHQ-OAQYLSRUSA-N 452.534 3.499 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 14239332 WPHLEAYUQOVYQV-DEOSSOPVSA-N 488.606 3.304 0 40 JGAB CCOc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1S(=O)(=O)N(C)C 15094865 NGDPKGJCCHAGFI-NRFANRHFSA-N 477.583 3.225 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)s1 15364133 XXPODXIPWWSSEA-UHFFFAOYSA-N 488.962 3.424 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2c(C)c(O)ccc12 16631538 QHEBLDYOJCALLI-LJQANCHMSA-N 453.491 3.487 0 40 JGAB CC(C)c1ccc(-c2noc(CSc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)n2)cc1 16679300 ZYIRNJKVAUZZMJ-UHFFFAOYSA-N 473.624 3.483 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)s1 16695298 AFHRQKWCROTWIC-NSHDSACASA-N 466.532 3.461 0 40 JGAB O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCN(c2ccccc2)CC1 16848407 MJSRNZHLWNBEFY-UHFFFAOYSA-N 474.583 3.364 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c(Cl)c1 20022932 UITMNNARTKSFCC-AWEZNQCLSA-N 470.975 3.302 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)OCO4)c3ccccc32)cc1 20367727 HARGTPFNNOYRPW-SANMLTNESA-N 458.470 3.170 0 40 JGAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)ccc1Cl 20456815 IPNGLMWOQQENPN-UHFFFAOYSA-N 454.932 3.464 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 21724305 UEWZLOUPZXQLEO-BDJLRTHQSA-N 463.383 3.286 0 40 JGAB COc1ccc(-c2noc(CN(C)C(=O)COc3ccc(I)cc3)n2)cc1 22257870 CLFGKRFDHJUEOM-UHFFFAOYSA-N 479.274 3.387 0 40 JGAB CCCCN(CCCC)C[C@H](O)CN1CCN(C[C@@H](O)CN(CCCC)CCCC)CC1 22580357 WDKLGDLNHRFXLC-UIOOFZCWSA-N 456.760 3.130 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)N2CCOCC2)cc1OC 22702676 WZFRKVMIAKKOOR-LJQANCHMSA-N 469.582 3.299 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 24979214 ZITJNUJVTWGPGX-DEOSSOPVSA-N 452.514 3.368 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)c1 31521393 DVDKWASMIILGFN-IBGZPJMESA-N 476.533 3.341 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640293 OEQYJAAMLDNINS-AZUAARDMSA-N 489.619 3.034 0 40 JGAB CCc1cc2oc(=O)cc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2cc1Cl 32665005 KPSNQBLXDFDICO-HSZRJFAPSA-N 468.937 3.493 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44857310 OGZJFELNIJGSMY-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB COc1cccc(-c2noc(Cn3c(=O)n(-c4ccccc4F)c(=O)c4sccc43)n2)c1 48988667 FMAUQNVLSVOCGD-UHFFFAOYSA-N 450.451 3.460 0 40 JGAB CS(=O)(=O)c1cnc2ncnn2c1[C@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1 57730244 ZUCFKDGVENSJEX-HNNXBMFYSA-N 473.986 3.009 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccco3)c(=O)c21 64817466 VEIMAQDOEOZLGG-UHFFFAOYSA-N 453.524 3.302 0 40 JGAB COc1ccc(-c2noc(-c3cccn(CC(=O)NCc4ccc(C)cc4)c3=O)n2)cc1OC 64998817 WYSXLMSORYOGJG-UHFFFAOYSA-N 460.490 3.207 0 40 JGAB Cc1cc(C)n(CC(=O)N[C@H](C)CCc2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1 67255228 ULNNTKHSFUMVEI-LJQANCHMSA-N 452.576 3.435 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67287703 WZUJILVFTDTLPF-DEOSSOPVSA-N 470.614 3.207 0 40 JGAB CCOC(=O)C1=C(CSc2nc(O)c3cnn(-c4ccccc4)c3n2)NC(=O)N[C@@H]1c1ccco1 89978356 RAIJEDFOVJGGLW-GOSISDBHSA-N 492.517 3.078 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)CC1)C(=O)O 100775705 VMYAOGINVNZJQD-OROIIQQLSA-N 483.650 3.464 0 40 JGAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc1)n2C 100821005 VBPZTOMWHSEIOU-KGHZBTQCSA-N 487.603 3.331 0 40 JGAB COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1 144649981 WUHJDDRJRHMXCR-NRFANRHFSA-N 487.556 3.425 0 40 JGAB COc1cccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c1 222598763 QKGWCVDRSKKXJJ-HNNXBMFYSA-N 452.960 3.421 0 40 JGAB C[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)OCCO2 222714140 FXTMXGUMXGQYBL-NYHFZMIOSA-N 474.579 3.160 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)Cc1ccccc1Cl 222841314 ZOONKVUJESGQLS-UHFFFAOYSA-N 486.981 3.065 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1cccc(Br)c1 223346734 DAKPMKFRGHDJMR-UHFFFAOYSA-N 467.370 3.372 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223632245 SVQPBYSDJWJRFH-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223669490 SNTTXFWYRDQVHP-RTWAWAEBSA-N 495.513 3.274 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc2c(c1)OCCO2 223697818 KZOUYGCHWWCCCU-UHFFFAOYSA-N 460.552 3.212 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223857460 PQOOEUIQUPLGOI-IBGZPJMESA-N 477.602 3.152 0 40 JGAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224364291 TUDQDHCBPHLIOC-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB COc1cc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1C 224656159 XXHFOBMZZQALBA-UHFFFAOYSA-N 468.597 3.296 0 40 JGAB C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225096052 DUQDKPWPCUSQAI-QGZVFWFLSA-N 450.988 3.359 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408600374 AKMPUBCJDHRWTI-UHFFFAOYSA-N 466.865 3.301 0 40 JGAB C[C@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702292 AUPHVKFGLQXAIV-OAHLLOKOSA-N 485.027 3.315 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 409007725 ZEZOFWDCZQWITO-UHFFFAOYSA-N 478.998 3.333 0 40 JGAB O[C@H]1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@]1(O)COc1ccc(Cl)cc1 585281604 MQIICWUDJWSQRJ-DQEYMECFSA-N 461.002 3.191 0 40 JGAB COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 585285957 FSEVPOGMADTMHP-MHPIHPPYSA-N 468.585 3.470 0 40 JGAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1 590765981 VVAGNDBHIVGTAU-UHFFFAOYSA-N 454.545 3.341 0 40 JGAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(C)c(-n3cccn3)c2)Cc2ccccc21 643554252 DZLRTVDNLAWNMK-UHFFFAOYSA-N 475.593 3.138 0 40 JGAB CN1CCC[C@@H](CNC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)C1 643572793 IKYKUKDCLWKPKZ-DEOSSOPVSA-N 492.664 3.439 0 40 JGAB Cc1nc(CN2CCC[C@@]3(CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)C2)cs1 2056224200 LPCZUVCSPMWAJO-JOCHJYFZSA-N 463.625 3.290 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2280091 IFVYOBOVYVRLMZ-WLJFKGHSSA-N 496.972 3.377 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCCO2 3335691 YRCFDOPRISLIBF-QGZVFWFLSA-N 496.541 3.120 0 40 JGAB CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1 4092843 HZISSDWRBDGJLW-UHFFFAOYSA-N 463.542 3.036 0 40 JGAB O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)c3cccs3)C[C@H]12 4235903 IUSFUKNRAXOWQC-GOSISDBHSA-N 461.499 3.063 0 40 JGAB biogenic,in-vitro COc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1 4301745 UKYGGXKTVLIZNZ-OAQYLSRUSA-N 461.603 3.489 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399724 ZSAREJITNIUZLT-WZONZLPQSA-N 469.611 3.404 0 40 JGAB NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5706588 FLIGRGNBJXIRSH-RPWUZVMVSA-N 491.613 3.428 0 40 JGAB CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 6149695 OEWBTIOQBHXXKA-KRWDZBQOSA-N 468.579 3.299 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(C2CCCC2)[C@@H](C)C(=O)NC2CCCCC2)cc1 6551004 HOOKKBKJFAPFCK-DUTUXMCTSA-N 475.655 3.291 0 40 JGAB CCOc1ccc(NC(=O)CNC(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 8728241 DTZUGDBRACVCBH-UHFFFAOYSA-N 481.574 3.392 0 40 JGAB COc1ccccc1[C@H]1CN2C(=O)CN(C[C@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789258 GNTXKSMHXKOEDF-KOXFWSKDSA-N 459.546 3.387 0 40 JGAB biogenic CC1(C)CCc2c(cc(OCC(=O)N3CCC[C@@H](C(=O)O)C3)c3c4c(c(=O)oc23)CCC4)O1 8879802 QPSPEZZJMQSOLU-CQSZACIVSA-N 455.507 3.087 0 40 JGAB biogenic COc1ccc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)cc1OC 9033245 NCTYGLPITBDCSR-OUMCCJGNSA-N 464.555 3.142 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 9095635 KKIRGEXYERXVIX-HXUWFJFHSA-N 457.596 3.167 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)c3cn(C)c4ccccc34)n2C)cc1 9095909 ICRBYDHAVPPFFY-UHFFFAOYSA-N 463.563 3.149 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CSc2nnc(-c3ccccc3F)n2C)c1 9128376 AYKNUCLNRWXDPB-AWEZNQCLSA-N 456.499 3.486 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(N2CCCC2=O)cc1 9209001 WODDVIGFHPGNKX-QHCPKHFHSA-N 462.550 3.032 0 40 JGAB Cc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)n2)s1 9224011 GQHVFPZESPVQOG-NRFANRHFSA-N 454.533 3.348 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CC(=O)Nc2ccccc21)c1cc(C(F)(F)F)ccc1Cl 9252370 ZLORDNDBCNPWLI-UHFFFAOYSA-N 461.849 3.110 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc4c(cc3Br)OCO4)C2=O)cc1 9260589 HNAUPGCATBYWEV-GIDUJCDVSA-N 458.268 3.018 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1 9471622 BDVWLAMPMZERPW-UHFFFAOYSA-N 466.538 3.123 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc21 9562618 LMVFSBFDSMJRHE-UHFFFAOYSA-N 481.549 3.006 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2)C[C@H](C)O1 9599637 DELJYGAETZHOMD-KBPBESRZSA-N 489.575 3.118 0 40 JGAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1 9810058 HXLCRWWBMFDKQF-GOSISDBHSA-N 478.578 3.037 0 40 JGAB CC[C@@H](C)N(C(=O)Cn1nc(-c2cc(C)ccc2C)c2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1 9952354 VKKWGYSFLGWUBL-WOJBJXKFSA-N 481.618 3.495 0 40 JGAB O=C(Nc1nnc(CSc2ccccc2)o1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 10766152 KZVNSNDPIPHCTH-CQSZACIVSA-N 464.594 3.463 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cs1 10897392 DNZWZBQTCXIJPP-UHFFFAOYSA-N 499.492 3.267 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 11443024 HTAITNQEQKVFMN-UHFFFAOYSA-N 460.527 3.137 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CC[C@@H](C)C2 12064241 PEOSBYCOIYOZAB-CQSZACIVSA-N 461.609 3.269 0 40 JGAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12480015 OWOKWEAENQIYSR-PXDATVDWSA-N 461.566 3.239 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 12508011 FUJLAMSYUAJXOE-UHFFFAOYSA-N 452.598 3.114 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(Cl)cc(Cl)c1 12536896 AMRIJEZOLFVVPG-LJQANCHMSA-N 450.322 3.058 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12580183 VDYYEPMZCNLKPE-UHFFFAOYSA-N 483.352 3.465 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 12587493 PFIBRRBWHMIYRE-QFIPXVFZSA-N 475.526 3.218 0 40 JGAB COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@@H](C)C(=O)NC1CCCC1 12701551 ZOYZGRAAAFERMC-SFHVURJKSA-N 462.554 3.138 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 12753465 LCYYBEQTPVUBMS-QGZVFWFLSA-N 490.887 3.032 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)N3CCN(C)c4nc5ccccc5nc43)CC2=O)cc1Cl 12769392 HHRIXJFRPGZYAE-CQSZACIVSA-N 481.940 3.136 0 40 JGAB O=C(Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12809593 ITQBEIBWBZFYIV-GOSISDBHSA-N 479.480 3.476 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 12971538 IICSLOXFDJGRMA-DEOSSOPVSA-N 491.544 3.170 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(Cc2ccc(Cl)cc2)CC1 13070772 BFMUIQFTMPWZAQ-UHFFFAOYSA-N 462.015 3.085 0 40 JGAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501007 WAJUSMVOMSUUMY-NRFANRHFSA-N 456.591 3.394 0 40 JGAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 13543768 HOPMYOWRXLCEPH-UHFFFAOYSA-N 490.651 3.462 0 40 JGAB CC[C@@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714463 WBNYMVBZZIHETC-IBGZPJMESA-N 476.986 3.321 0 40 JGAB COc1cccc(CN2C(=O)[C@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)N=C2O)c1OC 13778960 RJDAPLDYEJANFN-JOCHJYFZSA-N 495.454 3.436 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1C 13949750 DUHOJSXOPOTIQW-UHFFFAOYSA-N 450.626 3.296 0 40 JGAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)C1=O 14067125 IDFHNJJYFIRTPZ-FQEVSTJZSA-N 459.528 3.341 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 14113000 DYYKOPXTUSDJFB-XMMPIXPASA-N 490.545 3.285 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 15337125 VKSFFLNITJMRGC-UHFFFAOYSA-N 467.341 3.217 0 40 JGAB CCOc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1OCC 15897314 ZHMOXLBHJZNYFP-UHFFFAOYSA-N 499.427 3.274 0 40 JGAB COc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 16844718 NZCAAQZEXBDLQS-UHFFFAOYSA-N 489.594 3.337 0 40 JGAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 17793376 YIJQNOIBCXRURY-UHFFFAOYSA-N 478.496 3.310 0 40 JGAB Cc1cc(C(=O)NCc2ccccc2CN2CCOCC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 18214115 LRWRGAYKRBIRQU-UHFFFAOYSA-N 499.677 3.486 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 20237192 GGHPZWLKLSLAQG-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB CN(C(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@H]1CCS(=O)(=O)C1 21186200 HFZUGDSRRQXZNI-KRWDZBQOSA-N 467.628 3.109 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1 22271704 ROPXXGSOJPTGEW-HSZRJFAPSA-N 468.575 3.300 0 40 JGAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)c1 22280426 VKIJEBWTSCGVRT-LJQANCHMSA-N 486.615 3.471 0 40 JGAB O=C(CCc1nnc(-c2ccccc2)o1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22323862 JHKBSVDIIVTQDT-UHFFFAOYSA-N 450.524 3.125 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)NC(=O)C(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1 22530010 IKSIFEOIXLSUSH-CYBMUJFWSA-N 451.520 3.124 0 40 JGAB Cc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc(=O)c2c1 22981037 OMSNOTMIBKXUJD-UHFFFAOYSA-N 464.902 3.041 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)NCCc1ccccc1 23109107 MEUMYSLOWQZPLN-UHFFFAOYSA-N 463.563 3.462 0 40 JGAB Cc1cc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1Cl 23956329 IVPJTNWLHBBWTF-UHFFFAOYSA-N 494.935 3.334 0 40 JGAB C[C@@H](NC(=O)C1CC1)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 24751684 JWDKJHACAZFUIK-IIBSKXHVSA-N 456.351 3.061 0 40 JGAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cccnc1-n1cccn1 25011744 BHVJFFSYXYGSRA-UHFFFAOYSA-N 454.284 3.045 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(C)cccc1C(C)C 25356580 IJTAIKORXPZSTO-UHFFFAOYSA-N 486.565 3.494 0 40 JGAB Cc1ccnc(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)c1 27648411 YDOINXWTHYRPBJ-GOSISDBHSA-N 451.552 3.455 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccs1)Nc1cccc(C(=O)NC2CC2)c1 32865623 KLMZMARJWYEQDI-UHFFFAOYSA-N 469.588 3.470 0 40 JGAB C[C@@H]1C[C@@H](C)CN([C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)C1 34896526 WRUAPHDERFLWTP-REHUZNOOSA-N 471.623 3.365 0 40 JGAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)N1CCN(CC(=O)N2CCCC2)CC1 35310661 LAWAZNLXKXLJNQ-UHFFFAOYSA-N 499.637 3.356 0 40 JGAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1 38190299 MAYBEPSPRSSNGF-QGZVFWFLSA-N 470.327 3.259 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1 44873745 WUBQZDLSMPIISN-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB Cc1csc(-c2cccc(NCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2)n1 58307257 OAMQIABSOADCFF-UHFFFAOYSA-N 472.592 3.190 0 40 JGAB COc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OCC(N)=O 61720083 JBXKXAKCIOHCKC-AWEZNQCLSA-N 452.488 3.460 0 40 JGAB CS(=O)(=O)n1c(C(=O)N2CCN(c3ccncc3)CC2)cc2c1c1ccccc1n2CC1CC1 96146485 BTDSHVYLZVXOSN-UHFFFAOYSA-N 477.590 3.171 0 40 JGAB CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100775033 AWHFYSBANOKGMC-HCXYKTFWSA-N 469.623 3.074 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222487134 XGFLQNZPGVMYOD-QFIPXVFZSA-N 495.592 3.371 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1)c1ccccc1Cl 222939300 CNWCQXVBIROYPR-UHFFFAOYSA-N 491.982 3.481 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223732536 DOEWXKPVPDTMCK-SFHVURJKSA-N 475.586 3.068 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 223877494 OLYFWOQNALOGGM-QGZVFWFLSA-N 453.514 3.145 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225081567 YUWDKMABPRLBQA-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB COc1cc(C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)ccc1OCc1ccccn1 257270107 MSUNEYOCWYMTHT-HHHXNRCGSA-N 474.561 3.326 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21 260731510 FHDNCWILUAUSCJ-HSZRJFAPSA-N 466.559 3.319 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1OC 260810986 LRHOHKLCDPWSSF-SFHVURJKSA-N 462.568 3.051 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1C 408559377 LVOMLCBNPNENQQ-UHFFFAOYSA-N 460.552 3.204 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408929830 OQWUFIUATWYIBT-WOJGMQOQSA-N 459.296 3.484 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)cc3OC)C2=O)cc1 409160025 PDABQBORVGUWND-VXLYETTFSA-N 458.492 3.396 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCCCCC3)cc2)cc1OC 409198103 XCDBJNBRJQIYRN-UHFFFAOYSA-N 476.595 3.006 0 40 JGAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 2146170 CKBKCLOQUVEIAS-LBPRGKRZSA-N 473.942 3.389 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(-n4cnnn4)c3C)cc2)cc1 3334380 ZSBQZKPCRVDIDJ-UHFFFAOYSA-N 492.561 3.122 0 40 JGAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)C1CCN(S(=O)(=O)c2ccccc2)CC1 3438285 LFRHLRBQLSIPLU-UHFFFAOYSA-N 483.571 3.053 0 40 JGAB O=C(COC(=O)c1ccc(Br)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3529614 HQLNTVCPRWWUDV-UHFFFAOYSA-N 456.314 3.256 0 40 JGAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Nc1ccc(Cl)cc1 9056422 OVDPBBYKYWCWCU-UHFFFAOYSA-N 479.002 3.012 0 40 JGAB Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9265202 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3.037 0 40 JGAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1)NCc1ccccc1 11666634 RACWSLDONIPYCE-OAQYLSRUSA-N 458.543 3.040 0 40 JGAB O=C(NC[C@H](c1c(F)cccc1Cl)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 11998769 SDXFWRZNHFGDFV-LJQANCHMSA-N 479.961 3.113 0 40 JGAB CCCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc1C 12175670 FQDVJTPWCQIKMD-OAHLLOKOSA-N 480.608 3.214 0 40 JGAB CC[C@H](C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 12490843 LUSMKXKOCBQBGT-PKOBYXMFSA-N 468.583 3.215 0 40 JGAB COc1cc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc(OC)c1OC 12644319 OGUKCCGPRPWRRQ-UHFFFAOYSA-N 455.555 3.162 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cc(C)ccc1C 12682869 JJZOFMOXSKIXOH-UHFFFAOYSA-N 450.582 3.064 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CCc1ccc(S(=O)(=O)N3CCCC3)cc1)O[C@H](C)C2 12683758 JYHWDRZCOFONKB-GOSISDBHSA-N 472.607 3.442 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1ccccc1Br 12697929 KSHKNTLXTBXQGN-UHFFFAOYSA-N 492.439 3.273 0 40 JGAB Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 12708753 JNTBXEAYRANSCD-GTOJURISSA-N 475.586 3.158 0 40 JGAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2csc(COc3ccc(F)cc3)n2)cc1 12848610 FJNQFIWZHQSIQJ-CQSZACIVSA-N 479.555 3.427 0 40 JGAB O=C(NCCN1CCOCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 12862333 IQZHTIPUORTZGV-QHCPKHFHSA-N 459.999 3.176 0 40 JGAB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)c(OC)c1 12900948 CJLZSOOFRDGXOV-XJNBYVAHSA-N 454.523 3.334 0 40 JGAB CC(C)CN1CCC(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)CC1 12915176 RFNIOIWJXIWYBI-JOCHJYFZSA-N 499.681 3.349 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(CC(C)C)c3C)CC2)c1 13000916 WXLHVSJELCIPEN-UHFFFAOYSA-N 460.644 3.238 0 40 JGAB C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13038566 HKDALMVSBRYMMR-GFCCVEGCSA-N 461.893 3.091 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 13095281 IGIHHUBFMBFBJA-NRFANRHFSA-N 495.605 3.381 0 40 JGAB NC(=O)c1ccc(NC(=O)C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)cc1 13165098 IWNLPDCVANHIKY-FQEVSTJZSA-N 473.485 3.023 0 40 JGAB COCCn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504225 KTLYOPZJRVHWEH-FQEVSTJZSA-N 464.467 3.389 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Br)c4)sc3nc2=O)cc1 13811298 QGKAFTMMLNOFDY-UYRXBGFRSA-N 484.375 3.201 0 40 JGAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14185798 JOZPSKBJOFFVDO-ZDUSSCGKSA-N 475.571 3.036 0 40 JGAB Nn1c(Cc2ccccc2F)nnc1S[C@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O 14705918 WLWQBWXIOGSMLG-SFHVURJKSA-N 457.506 3.175 0 40 JGAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCN3CCOCC3)c3ccc(C)cc3)n2)cc1 15441388 SKHMZDMSRSQATL-QFIPXVFZSA-N 481.622 3.461 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(SC(F)(F)F)cc1 16498694 KVPHSDSJUGGQAJ-UHFFFAOYSA-N 460.499 3.249 0 40 JGAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1 16749700 VGHRMIJFMCMPEJ-BETUJISGSA-N 471.004 3.292 0 40 JGAB Cc1nc2sc(C(=O)O[C@@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)c(C)c2c(=O)[nH]1 16872048 XCUXSIQWGVFFJN-VIFPVBQESA-N 494.451 3.151 0 40 JGAB CC(C)CCC[C@H](C)NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C 19356158 NZNNVTKIKDGAIC-AVRWGWEMSA-N 457.571 3.248 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(Cc3ccccc3)CC2)=N1 19944271 FEZCBWOHPICFDW-VWLOTQADSA-N 483.572 3.480 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1 20022655 MXECNGYXUUWSAZ-AWEZNQCLSA-N 455.374 3.264 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2cccnc21)Nc1ccccc1C(F)(F)F 20356844 HWWWCPHCJCSGNA-UHFFFAOYSA-N 468.435 3.458 0 40 JGAB CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(Cc3ccccc3)CC2)=NC1=O 20622088 FQPDPRNDOOMJHY-NDEPHWFRSA-N 469.589 3.484 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2sccc2C(N)=O)nc2ccc(Br)cc2c1=O 21604817 RZUSKJBEOICGGG-SECBINFHSA-N 481.397 3.459 0 40 JGAB COC(=O)c1c(C(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c(C)n(C2CC2)c1C 21736119 MWKOEIHOKQZGNT-UHFFFAOYSA-N 479.533 3.369 0 40 JGAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccc(C)cc5C)CC4)nc3s2)c1 21884532 MROSAYSPJVRWKM-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1 22279982 PWUHSYPYBOYQOJ-IBGZPJMESA-N 486.615 3.471 0 40 JGAB O=C(c1cc2ncc(Br)cn2n1)N1CCN(Cc2c(F)cccc2Cl)CC1 22534531 VIZACQLTARRQNI-UHFFFAOYSA-N 452.715 3.242 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccoc1CSC(F)F 24749955 NSTVEHQVRAFEPX-UHFFFAOYSA-N 462.496 3.017 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC[C@H]4CCCO4)cc3)CC2)cc1 25778826 AOAXVANIJIDMPV-JOCHJYFZSA-N 458.580 3.090 0 40 JGAB O=C(CSc1cnc2ccccc2n1)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 29423746 HMPIKMDEOWIXOP-UHFFFAOYSA-N 464.547 3.142 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640091 PXEDHQBMCYAVNK-IEBWSBKVSA-N 489.619 3.034 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(OC)cc1 32721539 PNPNCNITDLHDOI-NZQKXSOJSA-N 469.607 3.431 0 40 JGAB CN(CC(=O)Nc1nc2ccccc2n1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 36396917 SBVKXCYUVDRFDF-UHFFFAOYSA-N 478.530 3.056 0 40 JGAB CCN1CCC[C@H]1CNC(=O)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(C)C 36593233 KLJUFHBTLRMBAE-GHTZIAJQSA-N 453.612 3.442 0 40 JGAB CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)cc(OC)c3)no2)c1=O 38652634 ACDRZBUQHRWWPM-UHFFFAOYSA-N 450.495 3.469 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)Nc1ccccc1Cn1cncn1 40157754 LFWQVFJQTBLAMN-UHFFFAOYSA-N 461.547 3.366 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1 41252173 SALFQBSIQLHVMD-UHFFFAOYSA-N 452.942 3.311 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1Cl 44857312 WRQZKYXLHVOULK-UHFFFAOYSA-N 466.003 3.027 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 44947296 WNOBQQAULSZWMV-RUZDIDTESA-N 488.569 3.453 0 40 JGAB CCOc1ccc(-n2ccn3c(S[C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1 46047918 HPGJDOYHPCGORC-HNNXBMFYSA-N 493.545 3.169 0 40 JGAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cc(F)ccc1F 56896325 FYQJKBFTBHCBKD-JOCHJYFZSA-N 458.534 3.202 0 40 JGAB Cc1ccc(CNC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1 57504641 BMQBCOCKZHAVML-UHFFFAOYSA-N 463.515 3.483 0 40 JGAB Cc1cc2nn(CC(=O)Nc3cc(Cl)ccc3C)c(=O)n2c(N2CCc3ccccc3C2)n1 57505853 IHADMRBQRZOMOF-UHFFFAOYSA-N 462.941 3.363 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 64985304 HZIJYKQMEHCSTQ-QFIPXVFZSA-N 454.504 3.299 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)cc1 78958465 VUYQASBJZIDICK-UHFFFAOYSA-N 484.578 3.235 0 40 JGAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 95482545 MKSAXPMCHFPRRI-QGZVFWFLSA-N 450.004 3.384 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)C[C@@H](c2c(C)nn(-c3nc4ccccc4[nH]3)c2O)C1=O 100069159 DWMUFYWRBOBNDT-ZDUSSCGKSA-N 451.870 3.472 0 40 JGAB COC(=O)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077336 DDMTUPXFNJMGRU-OOJBBXMBSA-N 471.509 3.043 0 40 JGAB Cc1nn(Cc2ccccc2)c2sc(C(=O)NC[C@]3(N4CCOCC4)CCSC3)cc12 195555337 JDXMRERITHDLCH-HSZRJFAPSA-N 456.637 3.392 0 40 JGAB Cc1cc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)ccc1Br 216252139 MNGKNULOENUXKF-UHFFFAOYSA-N 491.411 3.334 0 40 JGAB COC(=O)c1cn(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc12 222609238 UUETVLMZDVGDHI-MRXNPFEDSA-N 456.520 3.178 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)c(C)c1 222818513 IGIPFJCHNGDTLF-UHFFFAOYSA-N 487.622 3.208 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222866302 NYJFXECETWIREK-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1cccnc1 223129038 GVPUHILFDSCPRI-RPBOFIJWSA-N 476.650 3.248 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223252883 BYFPMTKALGCFEN-IBGZPJMESA-N 477.602 3.234 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1 223381696 CTOOOFUPSWAEHO-INIZCTEOSA-N 464.559 3.262 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223474058 IFGOJWKEUWDGGI-HSZRJFAPSA-N 473.639 3.172 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc4ccccc4c3)c2)CC1 223630003 DIKHUFNOWUFSNT-UHFFFAOYSA-N 488.009 3.238 0 40 JGAB C=CC(=O)Nc1ccc2c(c1)OCCOCCOc1cc(NC(=O)C=C)ccc1OCCOCCO2 223811507 WGDPMMKDASSYSX-UHFFFAOYSA-N 498.532 3.198 0 40 JGAB CC(C)c1ccccc1OCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223824423 CJFPTNWCMSESEG-UHFFFAOYSA-N 476.595 3.323 0 40 JGAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223996237 PIPOVDVNBOQFFY-DEOSSOPVSA-N 466.559 3.401 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 224314265 ZRBXZRHEGZLMHH-UHFFFAOYSA-N 482.971 3.280 0 40 JGAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224355356 GLMTZQYIWOWTLJ-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1OC 224496617 JADPQFHMTABZNB-XMMPIXPASA-N 482.558 3.285 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 224562442 ARANQPSTOKFRJU-UHFFFAOYSA-N 485.650 3.178 0 40 JGAB C[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224630755 LWXJFMUKUDOUPF-INIZCTEOSA-N 451.539 3.032 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224753311 KFUROIMPWGTOCF-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(I)c3)ccc21 225092303 AMELUUYBXOIGRW-UHFFFAOYSA-N 490.344 3.497 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2)cc1 225241255 LHCZIKIDVNDCFX-HXUWFJFHSA-N 452.532 3.147 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225484898 LDZQHCJNWDWEPI-KNQAVFIVSA-N 499.633 3.333 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(F)cc1 226062874 VRLAVRNKGZHRDY-UHFFFAOYSA-N 464.950 3.017 0 40 JGAB COc1cccc(C(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)CC2)c1 257255363 KHDXBMVXTKOUDS-UHFFFAOYSA-N 483.584 3.300 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260704186 ACXVWLUHDMHENP-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)CC1 408545650 YYXDSCWKHLBGSN-UHFFFAOYSA-N 450.008 3.104 0 40 JGAB CCOc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 408578694 LPIFIAUGKXLWDE-IBGZPJMESA-N 484.940 3.311 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)c1 408682948 KJNUIGDPCQJQQP-LJQANCHMSA-N 476.533 3.498 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 408917318 QZZMCXRCSAXICM-LZYBPNLTSA-N 474.311 3.354 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)cc1OC 409203170 WPULPLWPGRKIEJ-UHFFFAOYSA-N 498.601 3.262 0 40 JGAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)cc1 585270096 DYSRKTJUVFXMJS-HHHXNRCGSA-N 468.594 3.029 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc(C)cn1 585279021 BVCNPVLPXOLVJL-SVBPBHIXSA-N 499.583 3.185 0 40 JGAB O[C@H]1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@]1(O)COc1cc(F)c(F)c(F)c1 585288260 ZMTYUPKZQXYBEO-VVYCWGTDSA-N 465.512 3.369 0 40 JGAB O=C([C@@H]1CCCN1)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 643556467 LFWWGHIFMIHUOE-VWLOTQADSA-N 458.562 3.224 0 40 JGAB O=C(C[C@H]1COCCN1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643561046 YNHYBILPGZHNFM-MHZLTWQESA-N 487.600 3.456 0 40 JGAB O=C(CN1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1)N1CCC(Cc2ccccc2)CC1 2037873555 WCIYHRCDZUJUER-WGHVJBFBSA-N 475.633 3.172 0 40 JGAB Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2 603773 MDBNTXARNGRHEV-UHFFFAOYSA-N 456.930 3.390 0 40 JGAB in-man CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879257 HQQFQBGYDLVWOR-UHFFFAOYSA-N 485.635 3.158 0 40 JGAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2137699 RXEFVDDEICTLKV-QFIPXVFZSA-N 476.485 3.050 0 40 JGAB biogenic O=C(Cn1c(=O)n(CC(=O)NCc2ccccc2)c2cc(Cl)ccc21)NCc1ccccc1 2271472 RMMZPPBJDBAQNH-UHFFFAOYSA-N 462.937 3.089 0 40 JGAB Cc1ccc(S(=O)(=O)/N=[S@@](/C)CC/[S@](C)=N\S(=O)(=O)c2ccc(C)cc2)cc1 5328445 NENFTYBHSAVVMO-CLJLJLNGSA-N 460.668 3.244 0 40 JGAB CC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6134644 HPOIATXBXFCWPO-SFHVURJKSA-N 471.608 3.436 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC 8672168 RBXOMDTTWFHGND-UHFFFAOYSA-N 459.480 3.264 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cccc(Cl)c1 9128978 VJEXTTBLBDPAJU-UHFFFAOYSA-N 461.927 3.268 0 40 JGAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1C 9242868 RWBGQIZNVYXXEN-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9464113 LVCGVFDWTOGONA-QHCPKHFHSA-N 486.590 3.042 0 40 JGAB CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C 9498296 HSWBCQVJUQOSOX-QGZVFWFLSA-N 460.581 3.179 0 40 JGAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC 9684635 ZSJAOPIQBRMOOA-UHFFFAOYSA-N 486.512 3.188 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 9872061 TVGJRVYQGFQJNG-QHCPKHFHSA-N 452.536 3.096 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc4c(cc3Cl)OCCO4)C2=O)cc1 10930597 ZRRHZMJQHSGVLB-QHCPKHFHSA-N 457.914 3.469 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)CC1 10984986 CFZRVXJOCIEBGU-UHFFFAOYSA-N 484.603 3.216 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3)[C@H]1CCS(=O)(=O)C1 11217956 QFKMVYSDGZWWOE-CABCVRRESA-N 497.708 3.263 0 40 JGAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCCO)cc(OC)c1OC 12468497 JWGGMDNWCDVAPD-JOCHJYFZSA-N 467.522 3.353 0 40 JGAB CCN(CC)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1 12482936 RLQKMDFIVOKMCF-VXKWHMMOSA-N 453.631 3.024 0 40 JGAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)CC2)c(C)c1 12551488 XJTTUCLDMMPCFY-QHCPKHFHSA-N 484.597 3.483 0 40 JGAB COc1ccc(NC(=O)c2cccnc2SCC(F)(F)F)cc1S(=O)(=O)N1CCOCC1 12845087 AAWIOSGOJVUCKA-UHFFFAOYSA-N 491.513 3.018 0 40 JGAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccc(-c2ccccc2)cc1 12932910 NLRHTSRGXMKEQB-SFHVURJKSA-N 453.564 3.204 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(Cl)c1OC 12993640 YTTQQUDRNDEWJB-CMDGGOBGSA-N 464.971 3.045 0 40 JGAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13041158 YBFYWUFUPHOULM-LBPRGKRZSA-N 461.893 3.091 0 40 JGAB O=C(Cc1csc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13095166 MOTYODSFGVMNQE-UHFFFAOYSA-N 467.616 3.374 0 40 JGAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC[C@@H]4CCCO4)c3N2)cc1OC 13127852 BSGKMTJSQLLOLN-YEWWUXTCSA-N 454.449 3.469 0 40 JGAB CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 13150753 NIHJXJOJEAFOND-UHFFFAOYSA-N 477.506 3.197 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13150824 GZZIVEMRSBYJKZ-NRFANRHFSA-N 452.536 3.299 0 40 JGAB Cc1ccc2cc(CN(CCCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498572 UJKNBNJQTIGSMD-DEOSSOPVSA-N 460.582 3.453 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508593 IZZCOUFKNKTILA-QHCPKHFHSA-N 479.562 3.039 0 40 JGAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 14198282 FOODZJIHEQOVIY-IOJCJZTISA-N 456.539 3.049 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(=O)C4CC4)cc3)CC2)cc1 14804469 MUHMZXASCLZQOW-UHFFFAOYSA-N 471.579 3.473 0 40 JGAB COc1cccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 16845530 LPIDFQZXXRGYGI-UHFFFAOYSA-N 471.604 3.198 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cn1nc(-c2cccnc2)n(C2CC2)c1=S 16875557 LZVBOPWVJRLDOO-LJQANCHMSA-N 487.655 3.073 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)cc1 18147486 JIJPBGSLIFBKIO-UHFFFAOYSA-N 466.559 3.485 0 40 JGAB Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1 19569226 KNIFUAJPFWFPFQ-BWKNWUBXSA-N 469.593 3.049 0 40 JGAB CC(C)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 22228724 KDGNOGGGCSTTJL-UHFFFAOYSA-N 457.596 3.282 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)CC1 23142832 KTZJXWAMGOULDY-IBGZPJMESA-N 463.513 3.077 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nc2scc(-c3ccco3)c12 23956559 XJSSRQDHJRZJGR-RIYZIHGNSA-N 482.587 3.363 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1nc(-c2ccccc2Cl)no1 25065007 IHKUPEPBOBXETP-UHFFFAOYSA-N 489.912 3.327 0 40 JGAB O=C(Nc1nonc1-c1ccc(Cl)cc1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2 27985892 BHFVEBJOOGNJCC-AWEZNQCLSA-N 461.931 3.077 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)sc(C(N)=O)c1C 28939063 KTSXLUVSFXBSRB-UHFFFAOYSA-N 476.526 3.465 0 40 JGAB CCOC(=O)c1sc(NC(=O)Cn2c(=O)c3ccccc3n3nc(C)cc23)c(C(=O)OCC)c1C 32909158 CKXGTJUZGPYYAM-UHFFFAOYSA-N 496.545 3.320 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)C2)cc1 35277688 CVSFCSFEQKWMBN-QUCCMNQESA-N 468.579 3.159 0 40 JGAB C[C@]12N=c3s/c(=C\c4ccc(F)cc4)c(=O)n3[C@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 35982211 XAJFBXDHJJFSFZ-MTAOYWHTSA-N 485.540 3.464 0 40 JGAB O=C(COc1ccccc1Cl)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 57328984 IGBGXCPAIAEGMM-VCHYOVAHSA-N 460.895 3.300 0 40 JGAB CNC(=O)Nc1ccc(NC(=O)C(=O)NCc2ccccc2CN(C)C2CCCCC2)cc1 58246444 BQSPLVHPGYASHZ-UHFFFAOYSA-N 451.571 3.457 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C)c1 64370021 NHOITSHMEHXBOK-UHFFFAOYSA-N 456.553 3.422 0 40 JGAB COc1ccc(CNC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1 67219534 WSVFUTGFEUOHBL-UHFFFAOYSA-N 479.514 3.184 0 40 JGAB COC(=O)c1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317570 BEPYSRKFNGGKKG-UHFFFAOYSA-N 492.454 3.084 0 40 JGAB Cc1cccc(S(=O)(=O)c2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)nc2N)c1 67336413 QAMOWZNWKIRRLM-UHFFFAOYSA-N 457.987 3.488 0 40 JGAB Cc1ccccc1C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3scnc3C)[C@@H]2CO)cc1 72321210 ANSTWMYDMSPEDT-NFBKMPQASA-N 451.548 3.473 0 40 JGAB biogenic,in-vitro COc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 100894061 IULBRHQCSKTCEL-AYBZRNKSSA-N 452.326 3.012 0 40 JGAB CCCC[C@@H](C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101072864 QZGASFHHGGCKLT-UELNVNDJSA-N 451.519 3.033 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OC)cc6OC)=NO[C@@H]45)[C@H]3C2=O)cc1 101500031 MARLQCIXXTVJFL-NWHBDHKZSA-N 490.512 3.055 0 40 JGAB CCOc1cc(/C=c2\sc3n(c2=O)[C@H]2C[C@](C)(N=3)Oc3ccccc32)ccc1OC(F)F 102450008 YVMMHLWXIULWGE-YNQHUGCVSA-N 458.486 3.460 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCCN21 107178707 QLZVJTGHKNEIBD-GKAYAJSDSA-N 466.335 3.189 0 40 JGAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(F)c(F)cc(F)c1F 113480821 RKPZBKVCXHUZFQ-GHMZBOCLSA-N 471.501 3.481 0 40 JGAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1 141338883 SPOJPZIQWZKSSQ-HNNXBMFYSA-N 474.355 3.346 0 40 JGAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOc2ccccc21 222776563 JDLHAGAXFZRLAM-UHFFFAOYSA-N 452.532 3.278 0 40 JGAB O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223354693 NWSOXMGHIXUFRS-MUUNZHRXSA-N 471.601 3.448 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(Cl)c1C 225355912 KTSULPVSYBFGIK-UHFFFAOYSA-N 452.960 3.249 0 40 JGAB C[C@@H](NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1)c1ccccc1 225960066 QIFXEEQASARRKV-OAHLLOKOSA-N 453.597 3.302 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408652559 DIRVQARCYMTIPB-NSISKUIASA-N 462.502 3.333 0 40 JGAB CCOc1cc(CN(C)C[C@H](O)COc2ccc(C)cc2C)ccc1OCCN1CCOCC1 585271364 FLVUEEQVJIEXPH-DEOSSOPVSA-N 472.626 3.285 0 40 JGAB COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4ccc(Cl)c(Cl)c4)[C@H]4CO[C@@H]3O4)c2cc1OC 952844851 NWTBFJQFAWCKRQ-CSEOROSGSA-N 480.348 3.176 0 40 JGAB biogenic,in-vitro COc1cccc(CN2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)c1 2037949748 ZOPIUTVESWUJHW-PKTZIBPZSA-N 471.623 3.247 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2[C@H]1c1ccc(OC)c2ccccc12 666981 HHCCEQHNHHCGQO-FCKOQQNDSA-N 487.581 3.299 0 40 JGAB CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133510 SSTKTMCDROXOIL-LHSJRXKWSA-N 478.501 3.430 0 40 JGAB biogenic NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2651190 DCHWGJIDLFYGKA-UHFFFAOYSA-N 487.921 3.035 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 2664657 RTXQGVVNMZFGLU-CSKARUKUSA-N 467.909 3.495 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)OCC(=O)C(C)(C)C)c1OC 3340832 HCVBOFDRYISHRQ-UHFFFAOYSA-N 453.488 3.416 0 40 JGAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)NCc1ccc2c(c1)OCO2 3345799 HYKBFWUKNPUBAE-HNNXBMFYSA-N 458.565 3.323 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)cc1F 3438056 KQVXKOFYBRUYFU-UHFFFAOYSA-N 452.479 3.325 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(S)n2-c2ccc(OC(F)(F)F)cc2)c1)N1CCOCC1 6189217 NXAPEHOWQKUBLO-UHFFFAOYSA-N 486.497 3.143 0 40 JGAB CC1CCC(N[C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H](NC5CCC(C)CC5)C4=O)cc3)C2=O)CC1 6461787 PBXWJRODZFTYGF-LYWDLDFISA-N 494.636 3.287 0 40 JGAB COC(=O)c1cc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc(C(=O)OC)c1 8833053 PXKROOWDSRDFEX-UHFFFAOYSA-N 495.351 3.466 0 40 JGAB COc1ccc2c(C)c(CC(=O)N[C@H](CC(=O)O)c3ccc(OC)c(OC)c3)c(=O)oc2c1 8879881 PQVKRQWJEPDQRW-GOSISDBHSA-N 455.463 3.002 0 40 JGAB biogenic Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1 9223847 HHCJFOCCKUSTFY-UHFFFAOYSA-N 491.057 3.461 0 40 JGAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3nccnc3c2=O)cc1 9405163 PNDBPAXQASPAGD-UHFFFAOYSA-N 451.483 3.113 0 40 JGAB O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9477994 PLLWRJZHNFOUQB-UHFFFAOYSA-N 467.938 3.064 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(C(=O)c2cccs2)CC1 9516108 VVXFATCRKCJZGC-UHFFFAOYSA-N 476.605 3.496 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 9518967 NUESDDCDMUDCPS-HKMNZKMDSA-N 457.534 3.407 0 40 JGAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC(=O)NC(C)(C)C)nnc23)cc1 9633403 XWCLLAKDOYINRS-UHFFFAOYSA-N 478.578 3.312 0 40 JGAB CCOc1ccc(CCNC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OCC 9633797 PMOCKGLCUDQGDG-UHFFFAOYSA-N 486.609 3.019 0 40 JGAB CN(C(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C1CCCCC1 9661781 RRCLQSVMOPRKMU-UHFFFAOYSA-N 494.466 3.294 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCOCC1 9662898 CEJDXPCPHKAUNH-UHFFFAOYSA-N 497.573 3.350 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3ccccc3n2)c1 9714799 LFICKDXZGGXNAB-UHFFFAOYSA-N 468.579 3.354 0 40 JGAB CCn1c(SCn2nnc3ccccc3c2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9731352 FZSQPVLXCJOSRT-UHFFFAOYSA-N 484.607 3.086 0 40 JGAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1 10272746 FLBSEWWYEQDPET-UHFFFAOYSA-N 479.967 3.386 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=S)[nH]c2c1 12415886 FETXQETUZNJFOD-UHFFFAOYSA-N 480.590 3.201 0 40 JGAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1 12444328 GKPIEHOONBFGNX-UHFFFAOYSA-N 473.468 3.068 0 40 JGAB O=C(c1ccccc1N1CCCC1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12732164 QWDFLWZXRPYYFO-UHFFFAOYSA-N 463.559 3.113 0 40 JGAB CNC(=O)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1 12747007 XZMBEHMUIIVKQK-UHFFFAOYSA-N 455.561 3.107 0 40 JGAB C[C@H]1CN(CCNC(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)C[C@H](C)O1 12751636 JFFUGLJEVDZCHB-IRXDYDNUSA-N 490.398 3.306 0 40 JGAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1Oc1ccccc1 12762660 OKBISIYRXGPGBR-VWLOTQADSA-N 473.529 3.402 0 40 JGAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)cc1OC 13097164 DOZCWENEIPKFNW-INIZCTEOSA-N 470.547 3.488 0 40 JGAB COc1ccc(-c2nc3ncc4c(=O)n(CCc5ccc(OC)c(OC)c5)ccc4n3n2)cc1 13692507 CHAPYGIREGLJDG-UHFFFAOYSA-N 457.490 3.375 0 40 JGAB CCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1OC 14244190 VMVVHLIMJPRHCF-UHFFFAOYSA-N 470.950 3.423 0 40 JGAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(OC)c(OC)c(OC)c1 16790333 XWRJGJMKEXVEEJ-KRWDZBQOSA-N 453.447 3.077 0 40 JGAB CN(C)C(=S)/N=c1\ss/c(=N\C(=S)N(C)C)n1-c1ccc(Cl)c(Cl)c1 18089169 HOCWQBLTOMMNSQ-JTFWXBGUSA-N 452.483 3.402 0 40 JGAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1 18940520 WCLQQSNPOQZYHQ-UHFFFAOYSA-N 494.573 3.006 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 19868529 BOYGKVBWCNYYJL-UHFFFAOYSA-N 468.934 3.446 0 40 JGAB CCN(CC(=O)Nc1ccc2sc(C(=O)OC)cc2c1)S(=O)(=O)c1ccc(F)cc1 20014875 ZSCKTDAVVSBQPH-UHFFFAOYSA-N 450.513 3.476 0 40 JGAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 20150667 JCCVQMCIMQAQJV-AVJFOWIRSA-N 498.601 3.214 0 40 JGAB Nc1nc(COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)nc(Nc2ccc(Cl)cc2)n1 22019285 NJLWHABDMJMHEQ-UHFFFAOYSA-N 469.885 3.328 0 40 JGAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 22252918 CDOQWGMJNPYNND-UHFFFAOYSA-N 496.029 3.414 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1F 22909289 ASLMGZZMDGPKBC-UHFFFAOYSA-N 474.602 3.023 0 40 JGAB O=C(NCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)c1cccc(Br)c1 23639811 PMPBBLXRAFONHZ-UHFFFAOYSA-N 450.764 3.177 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCCN(C)C)cc1 32609572 YOSUTBYUWDJAGW-UHFFFAOYSA-N 465.622 3.091 0 40 JGAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1)c1c[nH]c(=O)[nH]c1=O 33490462 ZTVISFMHURTIPJ-UKYPWNJISA-N 484.512 3.043 0 40 JGAB COc1cc(C(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)cc(OC)c1OC 35426837 PNTNPLUSQAOIHD-UHFFFAOYSA-N 489.535 3.018 0 40 JGAB CC1(C)O[C@@H]2O[C@H](C(=O)NCc3nc4ccccc4n3Cc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 36694410 AFLDIEBONGPEDQ-JAWPICGBSA-N 493.560 3.097 0 40 JGAB biogenic O=C(c1ccc(C(F)(F)F)nc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 36728557 VKRXEMQBPQMGNB-UHFFFAOYSA-N 484.319 3.071 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)cnc32)cc1 38486667 FUWBBLCFZZCRCG-UHFFFAOYSA-N 457.494 3.230 0 40 JGAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2cc(OC)cc(OC)c2)c1 40309773 SPRAZZCZJFDRDZ-JOCHJYFZSA-N 466.494 3.402 0 40 JGAB biogenic CC1CCN([C@@H](CNC(=O)c2nc(N3CCOCC3)ncc2Cl)c2cccs2)CC1 48326528 JUDXMVBIENKLDU-KRWDZBQOSA-N 450.008 3.231 0 40 JGAB O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)NC[C@H]1CCN(c2ccccc2)C1 48365575 GCVYOHRNBAVFHT-AJTFRIOCSA-N 482.584 3.143 0 40 JGAB COc1ccc(CC(=O)N2CCC(n3nc(-c4ccc(OC)c(F)c4)ccc3=O)CC2)cc1 57731394 RVUXAILGJKNVAC-UHFFFAOYSA-N 451.498 3.473 0 40 JGAB O=C(Nc1cccc(C(=O)Nc2cnccn2)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 62587374 DUKOJFHJXQMALM-UHFFFAOYSA-N 467.441 3.370 0 40 JGAB CS(=O)(=O)c1cccc2c1CCCN2Cn1nc(N2CCOCC2)n(Cc2ccccc2)c1=S 62591939 UECIJJRDFSWZEZ-UHFFFAOYSA-N 499.662 3.113 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(F)cc1 62728454 XCQNHKTYBNBHPI-UHFFFAOYSA-N 496.608 3.407 0 40 JGAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1ccc2c(c1)OCO2 67261649 RRYDLXUNAIDKPN-UHFFFAOYSA-N 456.296 3.108 0 40 JGAB Cc1ccc(CNC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317643 KLFXKTWKHTZFNS-UHFFFAOYSA-N 462.472 3.284 0 40 JGAB CN1CCN(CCCNC(=O)c2ccc(NC(=O)c3ccccn3)cc2)[C@H](c2ccccc2)C1 71811794 YCPXGTIXIZSLRV-VWLOTQADSA-N 457.578 3.443 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 89914307 NIJITJATBHBGNK-HHHXNRCGSA-N 467.529 3.451 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)OC3CN(c4nc5c(F)cc(F)cc5s4)C3)CC2=O)c1 90608027 CVYYVKKPGAFYCT-LBPRGKRZSA-N 459.474 3.368 0 40 JGAB O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)NC1CCCCCC1 95477582 WWTUCFDVORZMSC-UHFFFAOYSA-N 453.583 3.175 0 40 JGAB COc1ccc(CN2CCC3(CC2)O[C@H](C(=O)NCc2cccc(OC)c2)Cn2ccnc23)cc1 96036643 XAECTOFOKXPTMH-DEOSSOPVSA-N 476.577 3.107 0 40 JGAB COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(O)nc2ccc(Br)cn2c1=O 96113952 WCGMNSLWCQVBNT-OAHLLOKOSA-N 457.280 3.285 0 40 JGAB biogenic COc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)c(OC)c1OC 96116715 YITQPUVNRXGZIB-GOSISDBHSA-N 451.570 3.457 0 40 JGAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)Nc3ccccc3)N2c2ccccc21 96318476 PZHKOCOBRBNEPO-DEMACUESSA-N 457.530 3.080 0 40 JGAB COc1ccc2c(c1)[C@H]1C[C@](C)(O2)N(C)C(=O)[C@H]1S(=O)(=O)c1ccc(Br)cc1 100894073 GODHHKGSQCRJPA-KPFFTGBYSA-N 466.353 3.355 0 40 JGAB CCOC(=O)c1ccc(N2C(=S)N[C@H]3c4cccc(OC)c4O[C@@]2(C)[C@@H]3C(=O)OC)cc1 101369056 CLAWBQRKGRWXPW-BSRJHKFKSA-N 456.520 3.206 0 40 JGAB O=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 113949070 ODLPYYYZXGPZFN-BJZITVGISA-N 455.418 3.296 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222435341 AXCKILDBOIHFCQ-NRFANRHFSA-N 489.638 3.102 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc2O1 222561128 PSDCZARLUYJZRT-DEOSSOPVSA-N 494.569 3.208 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1OC 222885303 FKISTIKKJUMVJG-DYESRHJHSA-N 458.530 3.098 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 223497204 RGGAUWRFWULTJM-IBGZPJMESA-N 480.346 3.266 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 223710344 AAXANFDJHHZFHA-UHFFFAOYSA-N 464.893 3.458 0 40 JGAB Cc1cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc(C)c1Cl 224229430 VDPBHOPNABKOPI-MRXNPFEDSA-N 454.976 3.170 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224253705 ILFFPFDWRFAGMO-GOSISDBHSA-N 480.030 3.296 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224655333 JJMJQYJHBMPDDF-IBGZPJMESA-N 459.612 3.152 0 40 JGAB O=C1CN(C(=O)CCCC(=O)N2CC[C@@H](C(=O)O)[C@H]2c2ccccc2Cl)c2ccccc2N1 257216895 CWOIIJXFYDQBST-WAIKUNEKSA-N 469.925 3.470 0 40 JGAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CCN(C)Cc3ccccn3)ccc2c1N 257276456 NTUYURQWCBGBFC-IBGZPJMESA-N 466.611 3.209 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 260936227 YDWWZACHKAVQKS-JOCHJYFZSA-N 487.666 3.301 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1 408586832 CBTQCZSKDWHMIA-AWEZNQCLSA-N 466.943 3.159 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)N1CCOCC1 408600397 AOYSREFECJAANC-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408671965 UQBNTQRFVSLUPN-APLOIQSGSA-N 458.514 3.489 0 40 JGAB COc1ccc(C(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)NCCc1ccccc1 408713548 HOYKJOMQLRHKPZ-UHFFFAOYSA-N 450.560 3.415 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 408713749 SEASFESTQLTZDT-KRWDZBQOSA-N 496.004 3.237 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1Cl 408837103 YVVBOHHXGCWTIQ-VLOXRPPESA-N 496.972 3.377 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC 409103292 GKRFPOFLUNFZRL-BTAWCLGRSA-N 471.915 3.278 0 40 JGAB CC(=O)NC1CCN(C(=O)C[C@]2(COc3cc(C)c(Cl)c(C)c3)CN(CC3CC3)CCO2)CC1 585286527 UEOSIEUNLGDBJT-AREMUKBSSA-N 492.060 3.334 0 40 JGAB COc1cc(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)cc2ccccc12 644163772 GTCAXNMYHHVBSK-OAQYLSRUSA-N 463.538 3.345 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12 666983 HHCCEQHNHHCGQO-DLBLZJNESA-N 487.581 3.299 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1Cl 2630213 GEKIHSKBEYGCCZ-HXUWFJFHSA-N 453.829 3.356 0 40 JGAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1OC 3503763 DLTCKHZGEMPPFB-HXUWFJFHSA-N 472.538 3.049 0 40 JGAB CC[C@@H](CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br 4486587 CRPWAPUJANUYFV-SFHVURJKSA-N 465.388 3.056 0 40 JGAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O 8451888 KQGWVYRXAQEKEX-MHWRWJLKSA-N 492.269 3.481 0 40 JGAB CCOP(=O)(OCC)[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(C)cc(Br)cc1C 8653522 BWAYFKSLZWCBKV-OAHLLOKOSA-N 464.249 3.381 0 40 JGAB CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)cc2)CC1 8719465 RLSALKUDPVQVEV-VWLOTQADSA-N 464.522 3.057 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCCC1 9427027 ZHIFKOVNMUREKT-UHFFFAOYSA-N 478.014 3.404 0 40 JGAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9503453 MKLSJXPNSDSZNI-UHFFFAOYSA-N 475.910 3.348 0 40 JGAB O=C(NCc1ccccc1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9645786 MHNWFLYTAARBQM-UHFFFAOYSA-N 492.597 3.497 0 40 JGAB O=C([C@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc2O1)N1CCOCC1 9870921 MCUJKKNLVNEUIF-XMMPIXPASA-N 495.539 3.201 0 40 JGAB CCOC(=O)c1nnn(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1C(=O)OCC 9940857 TVYFAJCTCLNSDO-UHFFFAOYSA-N 484.896 3.155 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1OC 10272748 QOENRZVORHNTQV-UHFFFAOYSA-N 495.966 3.004 0 40 JGAB O=c1c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c(=O)n1Cc1cc(-c2ccco2)on1 11053613 OXPWTUNIFHEPPS-UHFFFAOYSA-N 469.457 3.346 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(OC)c1 11325340 BLDFOPJUJOLDCI-UHFFFAOYSA-N 484.530 3.457 0 40 JGAB Cc1ccc(-n2nnnc2SCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cc1 11617499 LTXYGIRNGULFIW-UHFFFAOYSA-N 465.579 3.462 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 12544749 AVTYEXYBJIQSHB-UHFFFAOYSA-N 471.510 3.346 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)CC1 12545392 AZTHGQFUSJMIBT-UHFFFAOYSA-N 469.563 3.119 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12772891 NHPXGBANMWVKSM-UHFFFAOYSA-N 485.537 3.388 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1Cl 12889071 VIVDGNVRSKKMPF-HNNXBMFYSA-N 464.971 3.389 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 13064480 ZHSDPDWYPNCZTA-OAQYLSRUSA-N 482.585 3.218 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 13507592 KMMUHFHJSCUNCF-QFIPXVFZSA-N 453.495 3.414 0 40 JGAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509017 RWPIUDLSAYQZFE-SANMLTNESA-N 487.560 3.285 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(F)cc3F)n2C)S(C)(=O)=O)cc1 15019659 OBRBUUYOJYVTAN-UHFFFAOYSA-N 481.550 3.099 0 40 JGAB CN(Cc1cccc(Cl)c1)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 15762044 TWYBCGMSWAGOSI-UHFFFAOYSA-N 477.970 3.081 0 40 JGAB Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)Nc4ccccc4Cl)n3C)c(C)nc2c1 15859213 UUIMWBJSZFDKJZ-UHFFFAOYSA-N 468.970 3.415 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)cc1 16102561 WPDPIHYTLHCTOQ-UHFFFAOYSA-N 462.380 3.193 0 40 JGAB O=C(COc1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 16959943 PNXHGWZASWDYGS-UHFFFAOYSA-N 457.552 3.006 0 40 JGAB O=C1C[C@@H](NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 19890103 PRWFONKRBHEYLJ-HXUWFJFHSA-N 496.416 3.064 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccnn3C(C)C)c2)cc1 21275726 FQHRUEQIVVKLQR-MRXNPFEDSA-N 486.550 3.457 0 40 JGAB C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 21278817 HQENTQMEMBJGNK-GFCCVEGCSA-N 461.594 3.314 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 22231188 CDPBZZTWVYVFCZ-UHFFFAOYSA-N 454.504 3.399 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c(Cl)c1 22537527 MNDMSXOVGSUJPI-QGZVFWFLSA-N 469.003 3.446 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1C 22784522 QBVOPFGNOMBTDZ-RUZDIDTESA-N 480.634 3.236 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853694 VUZBEZISEMBOCB-GOSISDBHSA-N 460.556 3.050 0 40 JGAB COc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1F 22932501 FEQSSMLFIFDCSE-UHFFFAOYSA-N 468.573 3.263 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)c1 23125882 CICGBERVZPYDKH-UHFFFAOYSA-N 492.488 3.238 0 40 JGAB O=c1c2ccccc2n(Cc2nc(-c3ccc4c(c3)OCO4)no2)c(=O)n1CCc1ccccc1 23126918 SNISISJFGJYSEK-UHFFFAOYSA-N 468.469 3.233 0 40 JGAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 23243710 XWKJAIMCMDSFKD-UHFFFAOYSA-N 497.621 3.329 0 40 JGAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1OC 23493572 UBFUPPDPEPMNDU-UHFFFAOYSA-N 452.960 3.414 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 24342399 XEODBGRDWJDWQL-KUHUBIRLSA-N 452.960 3.388 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)Nc1cccc(Cl)c1 32640162 GPIAUPGDFMIFQF-RDJZCZTQSA-N 453.948 3.193 0 40 JGAB COc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc(Cl)c1OCC(N)=O 32879134 ZYWYTRSZMGMUQU-UHFFFAOYSA-N 497.891 3.446 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 36312401 ZXYJRXZLTAJLQQ-UHFFFAOYSA-N 491.679 3.146 0 40 JGAB COC(=O)c1sccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 40023325 FFJNNXNQFNVBGE-UHFFFAOYSA-N 462.549 3.045 0 40 JGAB COCc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccccc1 40391218 ZOGHUPXZMXEYIQ-FQEVSTJZSA-N 455.474 3.121 0 40 JGAB CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 48261039 ZUNCUMXIBVRQMS-UHFFFAOYSA-N 478.933 3.453 0 40 JGAB COc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)ccc1OC(F)F 57473824 MQVTYJHZGXTABP-UHFFFAOYSA-N 450.467 3.366 0 40 JGAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 57594617 VDYGQYRQSATESL-URXFXBBRSA-N 474.565 3.314 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3nnc(-c4ccccc4)n3C)cc2)C1 58244805 ASKSXBMFGUKZKV-KRWDZBQOSA-N 453.568 3.084 0 40 JGAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 62276412 CTSDRJXHSYQFKR-MSOLQXFVSA-N 483.975 3.413 0 40 JGAB Cc1ccccc1Oc1nc2ccccc2n2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)nc12 64775115 PAXBOXPOOBEGCV-UHFFFAOYSA-N 483.484 3.190 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)cc1 67205394 RZGIOUQUEWDSDH-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB CNC(=O)CN1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)CC1 96875371 YCXZHTMVWDUICG-BFMVMMETSA-N 497.690 3.296 0 40 JGAB O=c1cccc2n1C[C@H]1C[C@H]2CN(C(=S)Nc2ccc(I)cc2)C1 100628907 COWCSXJCNJCZDF-STQMWFEESA-N 451.333 3.269 0 40 JGAB biogenic Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@H]23)cc1 100922588 OGVSZQRYIBZMBO-ISYCDGFUSA-N 498.626 3.327 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 103769467 SHMSXFRUEVVGKA-DOTOQJQBSA-N 476.714 3.400 0 40 JGAB O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 103866169 QRLCATAVPBJZDI-SRYPRDQNSA-N 465.635 3.291 0 40 JGAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCC(C)C)CC3=O)cc2)cc1 138188757 BFMAEYTZMNXXIJ-SFHVURJKSA-N 453.539 3.228 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1CCCN1CCOCC1 223304423 UZZSQOPLOVCLRB-GVXSCFBNSA-N 483.682 3.374 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1 223347755 IYRLHOPPTNDPTC-ZHZULCJRSA-N 466.490 3.401 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223543634 KNEISXHQSVQOPI-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223628556 NAYKIRNGQSGWDQ-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1Cl 224046955 SQOXXFGDPHYHKY-ZDUSSCGKSA-N 461.367 3.352 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1OC 224493584 GOLFIQFXNYSQLO-XMMPIXPASA-N 482.558 3.285 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224679585 GFVIZEPSDFSPEU-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCc2ccc(S(=O)(=O)N(C)C)cc2)n1 225228162 ZLXGEUXSRUZOOM-UHFFFAOYSA-N 474.587 3.405 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4cccc(Cl)c4)no3)CC2)cc1 225483906 MZFVQYDYOFOZNX-UHFFFAOYSA-N 474.970 3.416 0 40 JGAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1 225785780 NIDIBTKVAVVBCO-UHFFFAOYSA-N 458.606 3.360 0 40 JGAB O=C(NC1CCCC1)c1cc([C@H]2CCCCN2C(=O)c2ccc(CN3CCOCC3)cc2)n[nH]1 257204605 AVMDYMQAFCORPZ-XMMPIXPASA-N 465.598 3.282 0 40 JGAB CNC(=O)c1cnn2c([C@@H]3CCCN(C(=O)c4ccnc(Cc5cccc(F)c5)c4)C3)ccnc12 257210192 BTPJWOQOOUUDHT-LJQANCHMSA-N 472.524 3.234 0 40 JGAB Cc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)nc(N2CCOCC2)n1 257242895 IEQBEJOZBUXZIW-OAQYLSRUSA-N 451.502 3.317 0 40 JGAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)CC(C)(C)O2 260845676 VTFMBUPXLMMIJA-YWZLYKJASA-N 462.568 3.277 0 40 JGAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c(C)c1 408587255 BGYBTSPGURFREM-UHFFFAOYSA-N 452.960 3.304 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1OC 408596728 XRSGVYDZXJRQTG-UHFFFAOYSA-N 497.013 3.125 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)c1 408642963 QAOVLVDKOYVXMM-XGRCMKMKSA-N 462.502 3.333 0 40 JGAB CCCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2nnc(C)s2)cc1 408682793 GXASGNSVCLKDRW-UHFFFAOYSA-N 462.528 3.094 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 409352374 CDYAAMNNTOFNGR-UHFFFAOYSA-N 482.591 3.023 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3cccc(OC)c3)CCO2)C1=O 643557809 WRSPWRLEZSJPBC-MUUNZHRXSA-N 480.605 3.489 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCC(O)CC3)ccc2OCCCCCN1 643576212 SWBIQQJGHIIUSI-UHFFFAOYSA-N 493.648 3.284 0 40 JGAB O=C(NC[C@H](O)c1c(F)cccc1F)N[C@@H]1CCc2cc(Br)ccc2NC1=O 1565262130 QQGQDIMGPWCMFO-CVEARBPZSA-N 454.271 3.013 0 40 JGAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NCc3cccnc3)n2)cc1 920549 BUMBTOIQGDMRRB-UHFFFAOYSA-N 480.468 3.046 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3C(=O)S/C(=C\c4ccc(F)cc4)C3=O)C2=O)cc1 2711530 VILRXZTVTAUANH-LVSMMTLPSA-N 468.462 3.371 0 40 JGAB Cc1csc(NC(=O)C2CCN(C(=O)CSc3nnc(C)n3Cc3ccccc3)CC2)n1 4167135 SRMXGRGMODOXOV-UHFFFAOYSA-N 470.624 3.369 0 40 JGAB CCCn1c(CCC(=O)NCc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6153427 PPMSDRNUCGNNAL-UHFFFAOYSA-N 484.622 3.025 0 40 JGAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@@H](NC(=O)c3cccn3C)C[C@H]1C(=O)N2 8294988 WZHXPEACHFXIME-KKSFZXQISA-N 478.936 3.319 0 40 JGAB biogenic,in-vitro CSc1ncc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1 8708154 BBYLOLZRJRSKOJ-UHFFFAOYSA-N 476.555 3.007 0 40 JGAB CCOC(=O)COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OC 9304750 YJDMGBMRDGTEIN-OAQYLSRUSA-N 455.536 3.069 0 40 JGAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 9497101 VJWAYVDZIBVTDH-MHZLTWQESA-N 457.530 3.454 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)NCCCn3nc(C)cc3C)nc3ccccc32)cc1 9575789 KCUVQFJKVVGZLB-UHFFFAOYSA-N 459.550 3.347 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)c1 9607666 YEKPTHUAOXPDTG-UHFFFAOYSA-N 472.501 3.221 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(S[C@H](C)C(=O)Nc2nccs2)n1C 9614961 CVHSDEBGUCTRGL-WBMJQRKESA-N 488.595 3.247 0 40 JGAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)NC(=O)c1ccc(OC(F)F)cc1 9662860 SHYRBGARUNKCOJ-UHFFFAOYSA-N 471.338 3.156 0 40 JGAB COc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9739744 JHWNDCFHHNUFAV-UHFFFAOYSA-N 487.622 3.279 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCCN(C)C)c4c3CCC4)sc2c1 9745838 RKVQWUDDBUYERK-UHFFFAOYSA-N 457.625 3.333 0 40 JGAB Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 9820232 HIDFVAHWDLBJGK-UHFFFAOYSA-N 461.909 3.125 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCNS(=O)(=O)c2ccccc2)cs1 10021560 JJYPQQQTBBTTNN-UHFFFAOYSA-N 473.576 3.045 0 40 JGAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187238 YUGDGXOZDMXIEO-LBPRGKRZSA-N 496.954 3.015 0 40 JGAB CSc1nn(CC(=O)NCc2ccc(C)cc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415356 SZMZPMAXNNYOPS-UHFFFAOYSA-N 478.534 3.258 0 40 JGAB O[C@H](CNCc1ccc(CNC[C@@H](O)COCc2ccccc2)cc1)COCc1ccccc1 12540259 JDOJTOCUVFSBGN-VSGBNLITSA-N 464.606 3.021 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1 12711499 SPJSLTBGYWYCPE-QGZVFWFLSA-N 471.608 3.497 0 40 JGAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)c1ccc2c(c1)NC(=O)CO2 12762926 BKTUEAZJAFBYLJ-SGTLLEGYSA-N 452.492 3.022 0 40 JGAB Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12918639 XITPVFOMKVKQHW-UHFFFAOYSA-N 486.615 3.411 0 40 JGAB CC(C)OCCCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O 13038796 YBMZSAOVQGGJBG-INIZCTEOSA-N 468.579 3.430 0 40 JGAB C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NCc1ccccc1 13112324 SUNBQRLJKNMKKY-ZDUSSCGKSA-N 462.373 3.130 0 40 JGAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508999 IAQPXTSOIXZCDW-RUZDIDTESA-N 491.523 3.116 0 40 JGAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14128661 APICAHDJOPPMHP-FQEVSTJZSA-N 481.593 3.426 0 40 JGAB O=C(COc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1)Nc1cccc(C(F)(F)F)c1 14183444 FIYVZLRODIWCNB-UHFFFAOYSA-N 475.467 3.417 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)NCCc3ccccc3)ncc2S1(=O)=O 15731776 BJRONEOZQCIXAH-UHFFFAOYSA-N 454.577 3.123 0 40 JGAB COc1ccc(C)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)nc12 15882434 UMLZVHDCHPESHM-UHFFFAOYSA-N 459.593 3.126 0 40 JGAB Nc1nc(COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)nc(Nc2ccc(F)cc2)n1 16627736 RUIVLXXCLQZZAO-IBGZPJMESA-N 488.479 3.240 0 40 JGAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccs2)cc1 17043196 QOAVCBFNTVWQPZ-HXUWFJFHSA-N 460.552 3.143 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)CC1 19930679 MRQLPIFHXRGTFI-UHFFFAOYSA-N 462.015 3.371 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccs2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150803 NHDGXWCFMJERDE-FYBXHKAZSA-N 474.538 3.469 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 20237157 PLZYVOPGBUTRGL-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB Cc1ccc(C)c(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 21884378 NGEPPVCQTIJDNH-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB CCOc1ccc(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 22526919 LVYGESUVICMBHX-OAQYLSRUSA-N 482.986 3.023 0 40 JGAB COc1ccc([C@@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)N2CCOCC2)cc1 23408947 UPFLDSVSDIDPKQ-AREMUKBSSA-N 474.557 3.495 0 40 JGAB CN(C(=O)Cn1ncc(Br)c(Br)c1=O)[C@H]1CCCc2ccccc21 23558933 KMLMNDKZROKALK-AWEZNQCLSA-N 455.150 3.304 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OC 24610491 LFXMDFSANPSXGZ-UHFFFAOYSA-N 481.014 3.258 0 40 JGAB biogenic CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C[C@H](O)COc2ccccc2F)CC1 28693643 ZHLBOJTUVXFILS-SIKLNZKXSA-N 450.938 3.141 0 40 JGAB O=C(CCSCc1nc(=O)c2c3c(sc2[nH]1)CCC3)NCCN1CCc2ccccc2C1 30318384 AUIYTCSMZKCQIR-UHFFFAOYSA-N 468.648 3.271 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCC(=O)Nc2cc(C(C)(C)C)no2)cc1 32739570 KHKCUWZZBIHDQQ-KRWDZBQOSA-N 463.556 3.006 0 40 JGAB CCN(CC)CCOC(=O)c1ccc(NC(=O)[C@@H](NC(=O)COc2ccccc2)C(C)C)cc1 33445612 MDQHESDTYJTGLO-DEOSSOPVSA-N 469.582 3.344 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccs2)c(=O)n1CC(=O)NC12CC3CC(CC(C3)C1)C2 33587437 PIOOQSZFXWLYFE-YLIKJMMESA-N 484.687 3.281 0 40 JGAB O=C(CCc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 35509618 MTDXKQGXRQRPKV-UHFFFAOYSA-N 459.575 3.095 0 40 JGAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 35526360 OVKDKMNPHJRCQF-PLMTUMEDSA-N 467.584 3.338 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1c2ccccc2OC[C@H]1c1ccccc1 36437904 GZXHTPPIFRAKJP-VWLOTQADSA-N 491.613 3.301 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(-c2nnnn2CC(=O)N2[C@H](C)CCC[C@H]2C)cc1 37201872 KIORROBNSWCHBM-WTGUMLROSA-N 496.612 3.076 0 40 JGAB CC(C)OC(=O)c1cccc(-c2nnn(CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)n2)c1 39996934 VWIGULLBGSXGDL-UHFFFAOYSA-N 489.502 3.489 0 40 JGAB CCN(C(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)[C@H](C)c1cccc(O)c1 40158482 GNHUOEWVZBMHKU-QGZVFWFLSA-N 488.610 3.296 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCN(C(C)=O)CC3)ccc2C)cc1 40161062 HLAUSRLLTFRHEP-UHFFFAOYSA-N 459.568 3.392 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641224 WEMVUMODYRGXKL-QHCPKHFHSA-N 480.544 3.462 0 40 JGAB Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 85877804 BMWNCWWOEBAAQB-KVLUZIAQSA-N 492.664 3.273 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(O)cc4)CC3)CC2)c(C)c1 89568820 NWLYYQKWQRNVKY-UHFFFAOYSA-N 471.623 3.067 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 100750011 YGHMMPCQGXMSSQ-JKNQRQLFSA-N 457.482 3.292 0 40 JGAB C/C(Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 101084094 QSXGBHDDLKAYQL-QGOAFFKASA-N 465.897 3.107 0 40 JGAB CCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 113933447 TUDZDDISKUCKCA-UHFFFAOYSA-N 456.948 3.087 0 40 JGAB COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc(OC)c1OC 222867268 JXSGHQBEOCTTRT-UHFFFAOYSA-N 478.611 3.380 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222959885 FVENUOKFVHKMPQ-NRFANRHFSA-N 459.612 3.095 0 40 JGAB CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 226071355 XKUCRWPNGWZPNB-UHFFFAOYSA-N 494.013 3.163 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500391 JFRDHOVHFIKLKJ-RTWAWAEBSA-N 482.585 3.239 0 40 JGAB O=C1CO[C@@]2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)C2)CN1c1ccc(F)cc1 257220698 DLTDZUYWSWMVKY-XMMPIXPASA-N 456.489 3.048 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@H]4[C@H]3CCCCC(=O)N4Cc3ccccc3F)ccc21 257222342 DSXFIFJPSFUZRO-PKTZIBPZSA-N 493.583 3.000 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260769714 HUONXIQCEGPWKE-LJQANCHMSA-N 489.613 3.376 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(-c4ccccc4)s3)C2)cc1 260841214 KQTGCRLYYUIVAU-INIZCTEOSA-N 458.565 3.253 0 40 JGAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1 408620981 KPGWBJBZBHBOCB-UHFFFAOYSA-N 499.976 3.203 0 40 JGAB COC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 408626572 ZQWXFELWXUGOET-OAHLLOKOSA-N 459.395 3.378 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408652144 FKVAMSZPSMRXDJ-QGZVFWFLSA-N 456.470 3.317 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c(C)c1 408660052 UMCHURMSTUWOJR-OAHLLOKOSA-N 478.332 3.285 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)c1 408660456 LNFHKTPBXZRQEF-CWFSZBLJSA-N 480.517 3.425 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)s1 408680691 DRSVWUOBNYRCEP-UHFFFAOYSA-N 455.334 3.126 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)s1 408691327 ZHXYNGQVSSFVNT-UHFFFAOYSA-N 455.334 3.126 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1 408729571 CKTPGBOSDQERDC-WLJFKGHSSA-N 464.543 3.012 0 40 JGAB O=C(Nc1ccc(I)cc1)c1ccc(N2C(=O)c3cnncc3C2=O)cc1 408974502 APTCLAQTULPIRK-UHFFFAOYSA-N 470.226 3.134 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1N1CCOCC1 409222306 CHASRIPSGVHSLN-UHFFFAOYSA-N 485.496 3.119 0 40 JGAB COc1ccc(N2C(=O)NC(=O)/C(=C(\C)NCCc3c(C)[nH]c4ccc(OC)cc34)C2=O)cc1 575443902 VDSLUWCFJOZSSU-JCMHNJIXSA-N 462.506 3.183 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCCn2ccnc2)Cc2cc(F)c(F)cc21 643581291 JEUWEGJEBLGGEV-UHFFFAOYSA-N 461.557 3.439 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1784498 HNVQKAKUFKBPFP-VLOXRPPESA-N 496.972 3.377 0 40 JGAB Cc1c(CCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2c(C)c(O)ccc12 2127971 OKYKXBCOGZRQEQ-FQEVSTJZSA-N 464.474 3.047 0 40 JGAB biogenic CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1 3007198 UZDMJNJCEQSWNE-UHFFFAOYSA-N 490.651 3.040 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1 3611589 BIIFPRUBOJGIMS-UHFFFAOYSA-N 457.321 3.170 0 40 JGAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1 6135720 LKBIMJJXISOMSJ-UHFFFAOYSA-N 452.580 3.450 0 40 JGAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)o2)cc1 8720457 DTZHHARSKFUVAD-GFCCVEGCSA-N 486.531 3.275 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)nnc1-c1cccnc1 8721098 AGVXHESFFSIJJB-OAQYLSRUSA-N 487.541 3.213 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4nc(Cl)nc5[nH]cnc45)C3)c2c1 8991785 ZDMMGPGNXLEIBH-AWEZNQCLSA-N 453.934 3.072 0 40 JGAB O=C(C1CCN(Cc2cccc(Cl)c2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9062662 MBZMNUHPGQTFMR-UHFFFAOYSA-N 462.015 3.085 0 40 JGAB COc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 9151875 IDZCQOKGNVBCPA-UHFFFAOYSA-N 461.609 3.372 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c(C)n1C1CC1 9464408 OAACNHCIMHIFKK-UHFFFAOYSA-N 473.595 3.330 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)n1-c1ccccc1 9506908 XZTBRBOUPRKFBY-UHFFFAOYSA-N 480.550 3.214 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccc(F)cc1 9666753 IWAINPUOPWADBA-SFHVURJKSA-N 490.626 3.373 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)ccc1C 9715123 SUIXDBKGRRFAAA-UHFFFAOYSA-N 460.961 3.178 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1OC 9989060 ONXMGCFQSBSMOL-HXUWFJFHSA-N 452.294 3.416 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)OCc2cn3cc(Cl)ccc3n2)cc1 11605107 RURLIKHMADRTHK-UHFFFAOYSA-N 451.932 3.140 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1nnn2Cc1ccc(F)cc1 11758493 KIRMNNUGTTWLPW-UHFFFAOYSA-N 466.498 3.316 0 40 JGAB CCN(CC)c1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11858159 YIKZKTQYWCNXJB-UHFFFAOYSA-N 465.597 3.017 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996881 GHKDZLUTZBZPHM-QGZVFWFLSA-N 471.535 3.188 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1OC 12140679 QIPWULLSJFLESH-UHFFFAOYSA-N 499.570 3.357 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 12393577 JYRLTLTZENSLGZ-OKILXGFUSA-N 462.547 3.022 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 12480768 MMTQQOCVYUBDES-UHFFFAOYSA-N 462.554 3.058 0 40 JGAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCCn2nc3ccccn3c2=O)c(C)c1 12521061 XFLOMKVVXSKPBN-UHFFFAOYSA-N 480.546 3.079 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCC1=CCCCC1 12529830 WJPOKPHGLZFNGF-LJQANCHMSA-N 489.059 3.290 0 40 JGAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N(Cc1ccc(F)cc1)C1CCCCC1 12599202 BLNBREXRDGJJLZ-UHFFFAOYSA-N 475.586 3.133 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(S(C)(=O)=O)cc4)c(=O)c23)cc1 12684929 JEPFYBSSVXFSAN-UHFFFAOYSA-N 453.545 3.476 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)COc1ccccc1Br 12813425 NMAMDJASJWWAGR-UHFFFAOYSA-N 453.358 3.058 0 40 JGAB O=C(c1ccc(OC(F)F)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12853370 ZJQKTNZPRIDPSU-UHFFFAOYSA-N 460.868 3.450 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 12854751 DPPSVQKEILKFNT-UHFFFAOYSA-N 488.393 3.164 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@@H](Cc1ccccc1)N(C)C 12876144 ONNSHKOXJGZEDP-JOCHJYFZSA-N 493.629 3.349 0 40 JGAB O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12921317 OJQCWAMQJNWYFP-JOCHJYFZSA-N 470.953 3.336 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(C)C)c2)C1 13008588 YLBSEOWXLICLHC-QGZVFWFLSA-N 459.568 3.061 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498669 GEQQRJNJHRACNO-QFIPXVFZSA-N 454.575 3.220 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cccc(Cl)c2)cc1 13669421 PBXKSKQDQGTISM-UHFFFAOYSA-N 466.003 3.146 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCCc3ccccc3)cc1O2 13690750 ICFOIEVJUSSUED-UHFFFAOYSA-N 450.535 3.161 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 15969995 UOYSFVBRWWUXGQ-YFGNHEBCSA-N 456.546 3.238 0 40 JGAB biogenic COc1cc(NC(=O)C(C)(C)C)c(C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC 17057402 AFVJVTFVMBRSSR-AWEZNQCLSA-N 483.521 3.219 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccccc3)n1CC)n2CC 18956821 MHPMWLUANVKTOR-UHFFFAOYSA-N 453.572 3.277 0 40 JGAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 20042400 WAMWGXZHQWEXAP-HXUWFJFHSA-N 456.524 3.391 0 40 JGAB CCc1nc2ccccc2n1CC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 20084680 WBAWUYZSUINJBH-UHFFFAOYSA-N 472.427 3.380 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150734 NAYVQKHVALSQQO-RNLGNXJRSA-N 478.545 3.318 0 40 JGAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(Cl)c1 20193891 CEDHOFCTYWJEIX-UHFFFAOYSA-N 483.978 3.305 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccccc3)nc12 23126040 HHDFTTLPTLZFAH-UHFFFAOYSA-N 459.550 3.332 0 40 JGAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 23680327 SRBOQUQVDCKMFD-UHFFFAOYSA-N 452.414 3.314 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 23818786 BAAUKIXHOPZHOS-UXBLZVDNSA-N 483.634 3.148 0 40 JGAB Cc1ccc(N2C(=O)N(CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)C(=O)[C@H]2C)cc1 23844719 VUVNOSWIJHPZCT-QGZVFWFLSA-N 464.522 3.189 0 40 JGAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccs1 23968098 AWLQXPGOQYHDCV-LJQANCHMSA-N 487.603 3.353 0 40 JGAB O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 24563012 CUNKANOKMXMYOP-VWNXMTODSA-N 482.581 3.417 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)N1CCN(c2ccc(F)cc2)CC1 24610560 LYAKLOAZWQNSQM-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613165 WPBGKFRJEMQFLS-UHFFFAOYSA-N 475.586 3.392 0 40 JGAB COc1cc([C@@H]2SCC(=O)N2c2ccc(C)cc2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 32594604 QYMUNIXFJOAJAL-UWJYYQICSA-N 472.544 3.429 0 40 JGAB CCCCn1c(=O)n(Cc2nc(-c3ccccc3)oc2C)c(=O)c2c1nc(CO)n2CCC 32899436 SRTMXWRGIJQAJJ-UHFFFAOYSA-N 451.527 3.074 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cc(C)cc(C(C)C)c1 32910143 ODZCYNWBVPPJFN-UHFFFAOYSA-N 462.568 3.165 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958297 PDNQPFBIANLTAX-MRXNPFEDSA-N 494.525 3.271 0 40 JGAB Cc1cc(C)cc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c1 33499648 UVYINTSUZZAANV-TWTVDXJWSA-N 480.593 3.291 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(Br)c1 35503979 FZCCAEMSXZVYAT-UHFFFAOYSA-N 472.792 3.048 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1 36408669 NVTJXWLHUMMYOX-QHCPKHFHSA-N 474.696 3.206 0 40 JGAB Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 40050869 PKBMPUWDAMIWSB-UHFFFAOYSA-N 459.597 3.383 0 40 JGAB CN(C[C@@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)C1)C(=O)OC(C)(C)C 48309967 TWYMMXYAHPMJES-IBGZPJMESA-N 493.670 3.339 0 40 JGAB CCCNC(=O)[C@H](C)NC(=O)Nc1ccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)cc1 58369257 RBGCGQSIRHDUND-INIZCTEOSA-N 476.574 3.279 0 40 JGAB CCc1ccc(C(=O)NC2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3)CC2)cc1 67245013 JJLLPBXFFZPFFY-FQEVSTJZSA-N 479.577 3.040 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223051857 YQWDMAACQSICNK-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223252726 XZMIMKCBQMICLH-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223543171 IPUMPSXDFFVHKD-GOSISDBHSA-N 495.592 3.107 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223978916 MCXAKSOGEFGNLY-ZRBLBEILSA-N 483.609 3.060 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccccc3)c2)CC1 224816037 HHENPAKPLPMTKA-UHFFFAOYSA-N 488.606 3.321 0 40 JGAB O=C(NCCSc1ncn[nH]1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225863063 DHKNIXLKCSNLPE-UHFFFAOYSA-N 477.999 3.122 0 40 JGAB COC(C)(C)C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257304621 SMJZIJBOAKWWER-QHCPKHFHSA-N 452.979 3.002 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408655972 DWDWZXGLRVFLMT-DYJHZFTCSA-N 472.497 3.386 0 40 JGAB COc1ccc(-c2nnc(CN(C)S(=O)(=O)c3ccc(Br)cc3)o2)cc1OC 408714022 GQRXQWSDYBVCQJ-UHFFFAOYSA-N 468.329 3.337 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C 409350815 ULKMSTIHSMQJTB-ZDUSSCGKSA-N 487.969 3.477 0 40 JGAB COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409392373 LTBBPEQIIZAOQK-GIJQJNRQSA-N 454.460 3.279 0 40 JGAB COCC(=O)N1CCCC[C@@H]1C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1 585263324 BYIVBGOYTCDMCP-GOSISDBHSA-N 472.615 3.027 0 40 JGAB OC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCN3CCOCC3)c2)CC1 585281044 DMGZHWQVYGVBNZ-UHFFFAOYSA-N 461.002 3.457 0 40 JGAB Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2131177 IFCUSJKPOJOJFZ-SZNDQCEHSA-N 490.512 3.356 0 40 JGAB biogenic NS(=O)(=O)c1ccc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1 2151568 SJUQGGGOOUHTAD-UHFFFAOYSA-N 450.472 3.125 0 40 JGAB biogenic CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n2c3c(cccc3c1=O)CC2 2320026 KFRAFVAQPJQBHY-UHFFFAOYSA-N 458.518 3.480 0 40 JGAB COc1nsnc1NS(=O)(=O)c1ccc(-n2c(S)nnc2-c2ccc3ccccc3n2)cc1 2345155 YBGLXLNKZWIXLA-UHFFFAOYSA-N 497.587 3.432 0 40 JGAB COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)c1 2651595 QDZNFYYIYPEMKL-UHFFFAOYSA-N 489.575 3.101 0 40 JGAB Cn1nnnc1SCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 3340147 KDVDIJVHDCOEIT-AWEZNQCLSA-N 495.428 3.400 0 40 JGAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC 3408821 XTJLACAUERFHKE-UHFFFAOYSA-N 498.513 3.220 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 3456210 GSJWTOCIIZSTEJ-UHFFFAOYSA-N 469.538 3.427 0 40 JGAB CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc1 5440384 YNEPFWIBALJXJP-MYDTUXCISA-N 477.496 3.254 0 40 JGAB biogenic,in-vitro CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)cc2c1 6196695 PHJWCAUQXUENTJ-UHFFFAOYSA-N 496.633 3.484 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)c1 6599976 GIRFLUFXHHPQCN-UHFFFAOYSA-N 455.536 3.341 0 40 JGAB CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(OC)c1 6821183 YETOULDNHYMZAU-JOCHJYFZSA-N 482.560 3.462 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 8778020 FPWIQLQQQYFIKI-UHFFFAOYSA-N 457.449 3.170 0 40 JGAB CCOc1cc(/C=N/NC(=O)c2cc(OC)cc(OC)c2)cc(Br)c1OCC(=O)O 8811183 OYHDCPDIYQQBJN-LSHDLFTRSA-N 481.299 3.092 0 40 JGAB CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 8934374 DXQJFZPYSMJRCO-HNNXBMFYSA-N 466.991 3.189 0 40 JGAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(c2ccccc2)=NN=3)c(OC)c1 8964965 VPDVACKQOXFFSM-WLGHQHAYSA-N 455.539 3.383 0 40 JGAB O=S(=O)(CCc1ccccc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 9006080 IGDXJNSNDPVJCN-NRFANRHFSA-N 464.996 3.412 0 40 JGAB C[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1cccc(Cl)c1 9047747 DJFLRQDSVBBEIP-HNNXBMFYSA-N 453.930 3.316 0 40 JGAB COc1ccc(N2C(SCCCOc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9060646 JUDFPNLSDLIKJS-RTBURBONSA-N 462.593 3.248 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1O 9260734 LCPXXXYXSMXUBR-NTEUORMPSA-N 450.232 3.493 0 40 JGAB COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)cc1S(=O)(=O)NCCc1ccccn1 9379211 JTWDXJDIAZHAND-UHFFFAOYSA-N 466.519 3.313 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)NC[C@@H]4COc5ccccc5O4)c(=O)c23)s1 9536809 QXKABFRADRRSOO-CQSZACIVSA-N 453.545 3.451 0 40 JGAB CCc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)s1 9580278 VTYGZGGTBDQMLI-UHFFFAOYSA-N 479.605 3.356 0 40 JGAB O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9666430 AGGXJUVHFSOXIA-UHFFFAOYSA-N 488.979 3.353 0 40 JGAB COc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739776 GQUCQWGRZUNYPQ-UHFFFAOYSA-N 471.560 3.475 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCCN(CC)CC)c3c2CCC3)cc1 9746180 WBPQTURYNXNBFO-UHFFFAOYSA-N 486.638 3.371 0 40 JGAB COc1ccc([C@@H]2N(C(=O)CN3CCCCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 10078456 WTGKLGUOHVMFTI-XMMPIXPASA-N 457.596 3.021 0 40 JGAB COc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)nc12 10218406 ZPNBAWBEZLUCJT-UHFFFAOYSA-N 459.593 3.208 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1 11717331 XMYAWVCKINFMOK-XMMPIXPASA-N 482.606 3.026 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(-c2cn3ccsc3n2)cc1 12547507 TUJOTRWCZOQLKK-UHFFFAOYSA-N 484.559 3.141 0 40 JGAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12563101 RVBLOLQJHXDHBB-UHFFFAOYSA-N 494.569 3.094 0 40 JGAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12677018 LCKJUISGSHTONF-UHFFFAOYSA-N 454.527 3.036 0 40 JGAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12697418 ZWPHPXASLUETOD-HSZRJFAPSA-N 499.036 3.067 0 40 JGAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1 12715485 FGVSEOOTCIETMN-SFHVURJKSA-N 469.567 3.024 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1 12763392 STRHAFCXJZHOIC-XMMPIXPASA-N 488.606 3.381 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(OC(F)F)cc1 12801271 DBKOMJMMTUHTLU-LJQANCHMSA-N 470.494 3.391 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 12873413 FNQSDYLFYYMRKX-QFIPXVFZSA-N 458.580 3.468 0 40 JGAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12893617 LUYISISNJLDZSU-FQEVSTJZSA-N 468.406 3.320 0 40 JGAB C[C@@H]1c2cccn2CCN1CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 12922270 ANGOXBSGBRAEGW-LJQANCHMSA-N 452.580 3.324 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 13148864 ISFYGPWDORNQLT-QHCPKHFHSA-N 471.535 3.217 0 40 JGAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 13503230 HJORSURQLURTLO-UHFFFAOYSA-N 484.043 3.158 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)c2)cc1 15882445 WVAVKDIBBTUWIE-UHFFFAOYSA-N 471.560 3.397 0 40 JGAB C/C=C/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 15938098 RLQATLIXALOQBW-MQQKCMAXSA-N 478.206 3.177 0 40 JGAB COC[C@H](C)n1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 16067170 BTYSGKHPRAZXFH-GJZGRUSLSA-N 452.536 3.070 0 40 JGAB CCC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1 19913511 QUOOWJOFALIZTN-UHFFFAOYSA-N 478.622 3.267 0 40 JGAB CN(/C=C/c1nnnn1-c1ccc(Cl)cc1)CCN(C)/C=C/c1nnnn1-c1ccc(Cl)cc1 20413597 MLIAZRVJXZJAJZ-PHEQNACWSA-N 497.394 3.450 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(C)c1 20416235 BHGYZMLAOKFJJM-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(C)c2cc1Cl 20649983 PJFZBXLKMSQIQW-UHFFFAOYSA-N 455.942 3.088 0 40 JGAB CCOc1nn(CC)cc1C(=O)Nc1nnc(SCC(=O)Nc2cccc(F)c2)s1 21011455 MKHWLXHCSDYUMD-UHFFFAOYSA-N 450.521 3.275 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)OCc3ncc(-c4ccccc4)o3)CC2=O)cc1 21127758 UQJUFDSHYJCJLX-IBGZPJMESA-N 497.573 3.468 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2 22525079 IJGUPRKOBZXBSI-OLZOCXBDSA-N 452.573 3.082 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1OC 23074761 GUUKCXAITBPODW-HXUWFJFHSA-N 451.401 3.128 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccsc3)CC2)C1=O 23909156 JCJAIUGJNZONAZ-RUZDIDTESA-N 462.575 3.013 0 40 JGAB O=c1ccc2cc(S(=O)(=O)N3CCC[C@H](c4nnc5ccc(C(F)(F)F)cn45)C3)ccc2o1 24686929 USNFKAACFQXKLA-AWEZNQCLSA-N 478.452 3.423 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 24832884 YGMRNDKYAQSNBB-AWEZNQCLSA-N 473.378 3.098 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1ccccc1CS(=O)(=O)NC(C)C 26204363 MXJBFGSAFUNMGK-QHCPKHFHSA-N 455.580 3.095 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3cccc(Cl)c3)CC2=O)cc1OC 32957341 GYPCKGBFMLZUFQ-LPHOPBHVSA-N 488.968 3.169 0 40 JGAB COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc(OC)c1OC 33325660 JKULZHDYYYOJDH-SFHVURJKSA-N 485.562 3.496 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 37021561 LVDZSYYVNMDFJS-NFBKMPQASA-N 487.622 3.396 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)C1 40013471 NBDSSLBDAXMTDD-BBRMVZONSA-N 454.932 3.160 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)o1 57932868 RCGRLVPNHAMMEG-UHFFFAOYSA-N 467.503 3.324 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 59322512 SFZKBMOXSLRLJK-UHFFFAOYSA-N 450.582 3.018 0 40 JGAB CSc1ccc([C@H]2NC(=O)N(CC(=O)NCc3ccccc3Cl)C3=C2C(=O)OC3)cc1 71326788 MSBLTHHVACFMNY-HXUWFJFHSA-N 457.939 3.256 0 40 JGAB CCc1ccccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc21 71772610 DFSYIGLJZUKGFO-KRWDZBQOSA-N 468.579 3.161 0 40 JGAB COCCn1cc(C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)c2ccccc2c1=O 72325007 WYUQSAJVKRALLG-UHFFFAOYSA-N 450.535 3.135 0 40 JGAB biogenic COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)n(CC(=O)c3ccc(C)cc3C)nc12 85641229 UEJADTIYMAXSMZ-UHFFFAOYSA-N 474.542 3.429 0 40 JGAB O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 113948994 NNBGLBHZLWUFAY-WDYCEAGBSA-N 455.418 3.296 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc21 225047824 VWDBZFFYWFLFBF-UHFFFAOYSA-N 465.984 3.293 0 40 JGAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cc3nnc(N)s3)C2)n1 257255930 KJLKSLJUJFUQFU-AWEZNQCLSA-N 457.991 3.245 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260901737 NJHAVPRSTXEPDC-KRWDZBQOSA-N 452.960 3.151 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 408874753 ADHLPPFCOJKVID-LJJBLSSYSA-N 477.586 3.445 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O 409249505 ULQCXQRPYOURBP-RIYZIHGNSA-N 480.702 3.348 0 40 JGAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCC(=O)O)cc2Cc2cccc(c2)C1 643580572 WRLZIOKUEHCCTJ-UHFFFAOYSA-N 454.567 3.349 0 40 JGAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CCN(C)C)CCO2 643581480 FNUXMVIVVZRASV-UHFFFAOYSA-N 490.604 3.452 0 40 JGAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(C(C)C)CC1)CC2 643581773 ZEJWYSZJJNFHGK-DEOSSOPVSA-N 478.722 3.179 0 40 JGAB COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 918986 MLKORZGTCCVXHD-SFHVURJKSA-N 476.526 3.054 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(OC)c(OC)c4)no3)C2)cc1 1363056 BIAVCNPERGZGGH-INIZCTEOSA-N 459.524 3.331 0 40 JGAB COc1ccccc1/C=C/C=c1\sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O 2703034 GBKIHZLWRZACOZ-JLIDKRJHSA-N 451.504 3.065 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)CC2)c1C 4766556 BUGBKVNTTQJTMI-UHFFFAOYSA-N 499.409 3.198 0 40 JGAB COCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1 6904722 NSXGBYHCWBPEGJ-UHFFFAOYSA-N 471.608 3.362 0 40 JGAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N1CCN(c2ncccn2)CC1 8719782 FEXAAQSVGCQHMX-UHFFFAOYSA-N 459.373 3.070 0 40 JGAB CC1(C)CCc2c(cc(OCC(=O)NCCCn3ccnc3)c3c4c(c(=O)oc23)CCC4)O1 8791745 KRGTYVZYNYAWSW-UHFFFAOYSA-N 451.523 3.167 0 40 JGAB biogenic COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1 8824878 ICVGOCGQBZDQSL-UHFFFAOYSA-N 486.477 3.402 0 40 JGAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 8861313 GJYHUTIFRJPASH-UHFFFAOYSA-N 497.573 3.354 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)ccc21 9236141 CBSLLVMYCYNNDS-UHFFFAOYSA-N 471.542 3.307 0 40 JGAB COc1ccc(OC)c(-n2c(-c3ccc(Cl)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9282177 SBQYCHKIKQDIRE-UHFFFAOYSA-N 465.897 3.013 0 40 JGAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9349204 RIDXSUYYYFWFHS-SFHVURJKSA-N 490.585 3.464 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c1C 9465969 UARACFIMZGOXJI-IEBWSBKVSA-N 454.523 3.014 0 40 JGAB CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9466789 RQABPQVUQNFHDF-HNNXBMFYSA-N 499.618 3.167 0 40 JGAB CN(C(=O)CSc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 9517527 KQQFYQUWMAFKPI-UHFFFAOYSA-N 481.965 3.103 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)ccc1OC 9761618 SQBGDWYBJBQYJM-UHFFFAOYSA-N 478.910 3.147 0 40 JGAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCN(C(=O)c2cccs2)CC1 9835761 RKRZDXHQKBYBIM-UHFFFAOYSA-N 477.612 3.428 0 40 JGAB Cc1cccc(NC(SCC(=O)N2[C@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 10004260 MMBGFVPNHWKRNY-HZPDHXFCSA-N 458.584 3.192 0 40 JGAB COc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)c1 10267505 PHZUTLSFEUQECW-LLVKDONJSA-N 465.582 3.057 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 10296237 QMDRTNGACMZDGV-UHFFFAOYSA-N 472.494 3.455 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccc(C)cc1 10450056 POJBGFNNPQIMKH-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB Cc1nc(SCC(=O)Nc2ccc(C(C)C)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525734 JRKNQNRUFIPURZ-UHFFFAOYSA-N 455.584 3.309 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)C[C@@H](C)O1 10670102 FGKVAUWHCOGDJX-HUUCEWRRSA-N 483.384 3.265 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1C)c1c(C)cc(C)cc12 11692640 ZEZJSESOIMZNJO-XMMPIXPASA-N 466.563 3.193 0 40 JGAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1 12292437 VSMZUSHSKOSEKI-UHFFFAOYSA-N 498.652 3.319 0 40 JGAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(N3CCCC3=O)cc2)C1=S 12411888 OUQNLNSMHAQYQY-NRFANRHFSA-N 480.590 3.168 0 40 JGAB Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@H](c1ccco1)OCC3 12427976 PGGPXRVACKOJAJ-IBGZPJMESA-N 456.296 3.181 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)cc1C 12584546 CQLOZIBWFXODJT-UHFFFAOYSA-N 484.578 3.297 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12795252 XGPCPDAFUNXEOJ-HNNXBMFYSA-N 468.406 3.278 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 12808304 SUXKSVSTHSPXAZ-IAGOWNOFSA-N 457.596 3.339 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)CC1 13109835 VSIHFOPZFSGHIB-CYBMUJFWSA-N 475.398 3.322 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 13117265 BEPDSBMTEFVMCE-UHFFFAOYSA-N 490.607 3.180 0 40 JGAB CCOC(=O)C1=C(CSc2nc3sc(CC)cc3c(=O)n2Cc2ccco2)NC(=O)N[C@@H]1C 13134643 QIGMGWYGXZCBJK-GFCCVEGCSA-N 488.591 3.272 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccc(OC)c(O)c2)cc1 13574441 UAQJSJZDBNAIGU-XMMPIXPASA-N 491.544 3.283 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NCCc1ccccc1 13581911 BMZPNTORILCEOO-UHFFFAOYSA-N 479.602 3.179 0 40 JGAB CC[C@@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716759 INPGGDBMVJVEHH-IBGZPJMESA-N 478.567 3.291 0 40 JGAB COc1cccc(N2CCN(C(=O)c3cc4ccccc4nc3C3=NC(=O)[C@](C)(C(C)C)N3)CC2)c1 13727090 SDPSPCARWFJASG-NDEPHWFRSA-N 485.588 3.497 0 40 JGAB O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1csc(-c2ccc(F)cc2)n1 14187980 RERYAWPEMVDBIR-LJQANCHMSA-N 488.562 3.322 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3cc(C)ccc3C)CC2)cc1 15987015 LVELLBBPVVHTMR-LJQANCHMSA-N 457.596 3.156 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 15999287 JHHKEFIICNZBIE-SUWCGCSTSA-N 470.298 3.019 0 40 JGAB O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)N[C@@H]1CCCC[C@@H]1Cc1ccco1 16027516 ZJICNKCZIROPSX-GPQLQYNLSA-N 451.567 3.085 0 40 JGAB biogenic COc1ccc(-c2csc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(C)C)c3)n2)cc1F 18706859 OPIFHWJIQLFJPJ-UHFFFAOYSA-N 465.528 3.469 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1C 20009261 HWEFXHNDDBXPNZ-JOCHJYFZSA-N 456.539 3.349 0 40 JGAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC 20456672 MNOOMHDWGJTDHM-UHFFFAOYSA-N 462.568 3.076 0 40 JGAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)c1 21399628 PXVDVXJFQUJXJO-UHFFFAOYSA-N 478.523 3.378 0 40 JGAB CSc1ncc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 22095182 SBSRVPWROFGFNE-UHFFFAOYSA-N 480.921 3.017 0 40 JGAB Cc1c(NC(=O)COC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(=O)n(-c2ccccc2)n1C 23080625 ITHIPFJLSFICOB-UHFFFAOYSA-N 488.548 3.483 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 23919579 ARKOYLGEGZFVAW-SQNIBIBYSA-N 454.596 3.067 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)Cn2nc(-c3cccs3)oc2=O)CC1 29983075 TZQIYVYQNVRXRE-CQSZACIVSA-N 455.565 3.080 0 40 JGAB CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21 32615576 LVSQZNCUVGEWFH-UHFFFAOYSA-N 491.573 3.394 0 40 JGAB C[C@H](OC[C@@H](O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 32900875 UJELUNAGJVLWIQ-UWJYYQICSA-N 453.004 3.221 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 32975599 IVWSMVQZBLOADY-GDLZYMKVSA-N 482.584 3.387 0 40 JGAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 35045326 HZHOYJJINQSIED-KEBDBYFISA-N 453.520 3.482 0 40 JGAB O=C(CN1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1)Nc1ccccc1C(F)(F)F 36386978 OFYZGENCFIRMOY-UHFFFAOYSA-N 475.446 3.427 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 58158752 MDXCPFPYDGVVAB-SFHVURJKSA-N 465.575 3.376 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCc1ccc(F)c(Cl)c1 67219201 FDQHLUTWHAGWJE-UHFFFAOYSA-N 478.871 3.322 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 70016477 VYJYGPKHEHDKPU-UHFFFAOYSA-N 495.388 3.415 0 40 JGAB O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1 100095087 CZKZUUNBKBWNGN-AREMUKBSSA-N 497.595 3.493 0 40 JGAB CC1=C(CC(=O)N2CCN(CCO)CC2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101473682 MYABVPPNZYEUAK-KINPYIPSSA-N 468.594 3.417 0 40 JGAB COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1CCC2 102324438 WGCDKXGXYOAFJF-LNMJFAINSA-N 456.520 3.314 0 40 JGAB O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1 104582690 IUEMKRDNTIHXTN-ZUEVXXBESA-N 499.851 3.268 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCCC3)C2)cc1 195604927 FLLLSBJBIYMETA-HSZRJFAPSA-N 455.624 3.308 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222507668 CQSCVAXGTCVKRT-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222580333 UQXHSHJIZCEFCL-NZQKXSOJSA-N 473.639 3.217 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222817016 UINKFRXJHWVYPK-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223078565 MFCLGUDRJJYCRK-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB COc1ccccc1[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223831439 ALFPLFNOTQSTOX-NSHDSACASA-N 452.945 3.492 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 224026213 XRADKCKSPOKMRW-JOCHJYFZSA-N 460.596 3.323 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOCc3ccccc3)Oc3ccc(C)cc32)cc1 224517138 STNQJMXHLHXXFW-VWLOTQADSA-N 496.585 3.293 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1 225003075 AIAUEOFGDLGNJC-UHFFFAOYSA-N 457.596 3.012 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225081934 VPLYMVMIMLFULM-OAQYLSRUSA-N 480.030 3.440 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 225082647 YADNDANOFDECSI-QHCPKHFHSA-N 489.638 3.185 0 40 JGAB COc1ccc(OC)c(NC(=S)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1 225223390 PTXRIONYRDZIMF-UHFFFAOYSA-N 461.584 3.244 0 40 JGAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 225355588 BROPIJRTANMNCW-UHFFFAOYSA-N 452.986 3.483 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225530565 QAOWBVWNPPOTFB-VWLOTQADSA-N 493.629 3.147 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1C 226084849 QAABJOPCEHVKIB-OAQYLSRUSA-N 499.633 3.208 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230607 VFJSIKAHAMNZQK-GFXAMXPBSA-N 486.524 3.310 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(Cc3ccccc3OCc3ccccn3)CCN2C(C)=O)c1 257251982 JTCUDTRFPFGCCZ-RUZDIDTESA-N 458.562 3.426 0 40 JGAB COc1ccc(C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1OCc1ccccn1 257319893 VUMRVOVVCQANSE-MHZLTWQESA-N 473.529 3.317 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21 260843219 PLTGULQAPOWXPY-MRXNPFEDSA-N 464.956 3.414 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C)Oc3ccccc32)cc1 260854618 ZXMWXWDZJQRNJT-XMMPIXPASA-N 466.559 3.455 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 260893035 GGBUWYWRHGGVBE-JKSUJKDBSA-N 499.416 3.491 0 40 JGAB CCN1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 408590396 HAIJOMLNAKYLOU-UHFFFAOYSA-N 499.555 3.382 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408669973 WPTOIEKCWKDQLV-UHFFFAOYSA-N 486.521 3.417 0 40 JGAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)CC1 409253621 UTULECCPNDHBQS-UHFFFAOYSA-N 496.029 3.011 0 40 JGAB Cc1cccc(NC(SCC(=O)Nc2ccccc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409377749 JPKSJZUPJCNWKI-UHFFFAOYSA-N 456.499 3.180 0 40 JGAB COc1ccccc1[C@@H]1CN(C(=O)C(C)(C)NC(=O)c2ccccc2)C[C@]12CCCCC(=O)N2 585262159 XALWHOIUUWAFIM-KDYSTLNUSA-N 463.578 3.259 0 40 JGAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)CC2)cc1 585281384 ZNCQHWHYJVJLCC-MUUNZHRXSA-N 495.620 3.454 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 585281444 ZYBBQOAZKVREES-NDEPHWFRSA-N 492.620 3.053 0 40 JGAB O=C(NC1CCN(CCOc2ccc(Br)cc2)CC1)c1nnc2ccccc2n1 1565969822 BSCJUCWWZUKQFK-UHFFFAOYSA-N 456.344 3.061 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCC2 3183146 OFAXMAASOWVMBV-GJZGRUSLSA-N 492.619 3.464 0 40 JGAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557191 IRFLWEYHHILPQY-QPJJXVBHSA-N 482.480 3.023 0 40 JGAB COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O 6906777 GCUMQFLUDKFIJH-CYSDGLOUSA-N 466.442 3.392 0 40 JGAB biogenic CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)CCCC1 9041703 CFWDJJGYLRUXCE-QWFCFKBJSA-N 460.596 3.309 0 40 JGAB biogenic Cc1nc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1 9120528 YBWNIPSGTYXXGJ-KRWDZBQOSA-N 459.549 3.168 0 40 JGAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)N2CCCC2)cc1 9184044 CTMISCZFHJSUFM-BXKMTCNYSA-N 467.566 3.380 0 40 JGAB biogenic CC(C)[C@H](NC(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCCO2 9512982 BHVXAFFMUFZTEK-NRFANRHFSA-N 455.540 3.135 0 40 JGAB CC(C)C[C@]1(c2ccccc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9513329 VNUKFNZBZALCJT-NIYFSFCBSA-N 464.566 3.344 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9596691 QVAOWJCMXSICOZ-JXFKEZNVSA-N 488.997 3.474 0 40 JGAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9619729 PDMUHUCSMBABRE-ZDUSSCGKSA-N 496.964 3.452 0 40 JGAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc2c(c1)OCCO2 9866340 WTIOLJQPGPYCDZ-OAHLLOKOSA-N 452.536 3.413 0 40 JGAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(S(=O)(=O)CC)n2)cc1 9948652 LMGXGYVUTXVOKU-UHFFFAOYSA-N 459.572 3.498 0 40 JGAB COc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9952038 ZVUYBUAVEQNCMP-UHFFFAOYSA-N 480.586 3.278 0 40 JGAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 10219134 HONZDQYCLGZBBE-UHFFFAOYSA-N 463.899 3.354 0 40 JGAB COc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)c1 10267504 PHZUTLSFEUQECW-NSHDSACASA-N 465.582 3.057 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1ccc(OC)c(OC)c1 11614489 IYXJDAYXRAJGCC-QFIPXVFZSA-N 452.507 3.316 0 40 JGAB CCn1c(CCC(=O)N(C)[C@@H]2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12573419 VXETZZNSZZHEJJ-HSZRJFAPSA-N 496.633 3.156 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(F)c1 12604415 PXCAWIRFQAPCOR-IBGZPJMESA-N 485.313 3.214 0 40 JGAB COc1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12677005 ZSIQRRAULNINJR-UHFFFAOYSA-N 482.562 3.032 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12734868 WIIRUDIEUUODDW-UHFFFAOYSA-N 497.470 3.364 0 40 JGAB O=C1CCc2cc(C(=O)CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)ccc2N1 12790419 WBEFZAXUGXESOX-MHZLTWQESA-N 453.498 3.444 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](C(C)C)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 13498573 NLZUZUJPJVUKSL-RUZDIDTESA-N 490.608 3.462 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13506492 ZBHFJEMWIIMYQT-HSZRJFAPSA-N 487.622 3.152 0 40 JGAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2ccc(C)o2)cc1 13508335 DQMFLAXYLKWAQO-RUZDIDTESA-N 475.549 3.432 0 40 JGAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 13609767 BLJQAEJWWAXVBY-UHFFFAOYSA-N 484.525 3.427 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)c1 13726844 OVOQLCAILSHCKU-UHFFFAOYSA-N 465.506 3.009 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 13847519 CJROSZRBQXLUQH-UHFFFAOYSA-N 479.624 3.046 0 40 JGAB CC(C)c1nnc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)s1 13956369 JPDCFPMHTWEYFV-LLVKDONJSA-N 463.564 3.151 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1 16682403 ROYMRAVJTHZLMO-YWFITGJYSA-N 499.386 3.266 0 40 JGAB CCn1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839134 RHBIXESUBQOAMX-UHFFFAOYSA-N 459.525 3.256 0 40 JGAB O=c1[nH]nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n2nc(-c3cccs3)cc12 16844061 RVUZGUGKLJMHPO-UHFFFAOYSA-N 452.477 3.217 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)N2CCOCC2)cc1 16847773 FTXBRKRDHXZNRC-UHFFFAOYSA-N 457.577 3.169 0 40 JGAB Cc1sc2ncn(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)c(=O)c2c1-c1ccccc1 17705122 JFWQSXQMHVKFJS-LJQANCHMSA-N 485.631 3.392 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 17957314 TTYWLNSBPMSQLV-OAHLLOKOSA-N 458.975 3.331 0 40 JGAB Cc1ccc(CS(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 19797374 AVMCGDSVIMPMAX-QFIPXVFZSA-N 462.568 3.472 0 40 JGAB COc1ccc(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(OC)c1OC 19889331 FDTQPNOCRCPQQX-UHFFFAOYSA-N 479.371 3.198 0 40 JGAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 20023989 VCNDYOCVJSAZNU-UHFFFAOYSA-N 482.602 3.474 0 40 JGAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC 20459300 DRZWGBNTVZOSHR-UHFFFAOYSA-N 470.551 3.483 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C 21373800 UPQLDMQPVXKTLK-NRFANRHFSA-N 483.590 3.366 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)ccc21 22050515 OJEAWALGSCFYEQ-UHFFFAOYSA-N 495.479 3.193 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 22271641 PMECYQIZNXXAGA-HSZRJFAPSA-N 482.558 3.400 0 40 JGAB COCCn1c(C)cc(O)c([C@H](c2ccc(Cl)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697684 YVTHXJCPNCXACS-DEOSSOPVSA-N 468.985 3.469 0 40 JGAB CC[C@@H]1CCCCN1C(=O)[C@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22933663 LMKPVNTYVDCKKR-PKOBYXMFSA-N 470.536 3.321 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCCOc2ccccc2OCC)NC(=O)N[C@@H]1c1ccco1 24013922 JCCMEJLEHOXWMM-JOCHJYFZSA-N 472.494 3.252 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2)CC1 26368066 RRWXDSPFEZFMTB-KPKJPENVSA-N 495.548 3.275 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 26529579 BAUASQXFDDWWNB-AWEZNQCLSA-N 486.819 3.118 0 40 JGAB COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccccc4C)nn3c2=O)cc1OC 27526492 XHJQCMGDTCKVKV-UHFFFAOYSA-N 483.575 3.193 0 40 JGAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1 32760555 AWJMLIAHMXFFML-TWLMEWCBSA-N 485.654 3.325 0 40 JGAB O=S(=O)(NNc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(Cl)c(C(F)(F)F)c1 32797968 YIHIBWQSQUJLCY-UHFFFAOYSA-N 498.936 3.234 0 40 JGAB COC(=O)c1csc(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4n3C(F)F)CC2)c1 32879196 DIDUINHOWCOKDL-ZDUSSCGKSA-N 484.550 3.347 0 40 JGAB CCOC(=O)c1ccn(-c2cccc(NC(=O)CSc3nncn3-c3ccc(OC)cc3)c2)n1 32924343 SCDMQLQNXNRTQN-UHFFFAOYSA-N 478.534 3.369 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)[nH]n2)cc1 32985011 IVZGBDOTAGMPAA-GOSISDBHSA-N 483.594 3.269 0 40 JGAB CCOc1ccc(OCCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 32985936 GDMAKLABUADLRO-UHFFFAOYSA-N 480.565 3.024 0 40 JGAB CC1(C)[C@@H](C(=O)N[C@H](N[C@@H]2CCS(=O)(=O)C2)C(Cl)(Cl)Cl)[C@@H]1C=C(Cl)Cl 33758602 PQQBTPDXIOBJKA-CCCLYZFWSA-N 472.649 3.167 0 40 JGAB Cc1nc([C@@H](C)Cn2cc(Cl)cn2)sc1C(=O)NCCn1cc(Br)cn1 36613871 KJTDJNQWHIYDHC-JTQLQIEISA-N 457.785 3.494 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 37021553 LZLNMFDKNHEGCG-WIYYLYMNSA-N 494.013 3.432 0 40 JGAB COc1ccc(C(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 40139426 HILCUJBDBBFTMC-OAQYLSRUSA-N 484.578 3.144 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2ccc(F)cc21 40284811 KBBQVPWYDQMVBF-NRFANRHFSA-N 468.510 3.423 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)cc1 67262426 JLTCQZQGWRYQAI-UHFFFAOYSA-N 487.535 3.244 0 40 JGAB COc1cccc(CNC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301338 XZERKLUNTVAZJZ-UHFFFAOYSA-N 475.467 3.097 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)cc2c1 95549336 VMTXJVRXAUXXHB-UHFFFAOYSA-N 479.629 3.053 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)sc2c1CCC2 102222300 RIKGXTWHQLWGSJ-KTYQWQPMSA-N 488.606 3.370 0 40 JGAB CC(=O)O[C@H]1CC[C@@]23[C@@H](OC(C)=O)O[C@@]4(CC[C@@]2(O)C1)[C@@H]3CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@H]14 119088345 XZUMWGRIRBKDLD-LRSJLXBYSA-N 488.577 3.197 0 40 JGAB CCOC(=O)[C@@]1(N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218238364 VKKSDQWJPJEYQS-SOLBZPMBSA-N 458.761 3.303 0 40 JGAB C[Si](C)(C)CCOCn1c(S(C)(=O)=O)nc2nc(I)c(Cl)cc21 220298216 URMFCKJNEPFJJK-UHFFFAOYSA-N 487.823 3.405 0 40 JGAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 223842532 VMWBZEDEUNZZIW-QGZVFWFLSA-N 472.588 3.406 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224129712 NTBCRKLURXSHFZ-QFIPXVFZSA-N 459.612 3.031 0 40 JGAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C)cc2C)S1(=O)=O 224583423 CHUQGWWSMMCPFI-UHFFFAOYSA-N 474.579 3.417 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 225148224 UHBSFVHYOOFWNO-UHFFFAOYSA-N 455.508 3.327 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230785 YSWQHCQXQIVKLU-QSGNWFJVSA-N 494.544 3.068 0 40 JGAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(Nc3ncccn3)c1)C2 257218376 DCXOIDCACBTMGB-FKCDAAJZSA-N 470.577 3.244 0 40 JGAB NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)CCCc3nc4cc(Cl)ccc4[nH]3)C[C@H]2O)c1 257229664 FZAPQHMFVLCJBH-NHCUHLMSSA-N 465.941 3.037 0 40 JGAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)[C@@H]1OCC(=O)N[C@@H]1c1ccc(Cl)cc1 257292611 QMHCPSLKACPXFM-NHCUHLMSSA-N 465.333 3.096 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260754871 RFFXUZDAKZBXNL-OAQYLSRUSA-N 473.639 3.054 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 260822809 AUNMHCIDRZCYPC-CQSZACIVSA-N 467.385 3.446 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260928643 JXRYNRLNXUXFKX-UTKZUKDTSA-N 466.625 3.129 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261081548 RFQVIRNHKASTOD-IRXDYDNUSA-N 481.565 3.063 0 40 JGAB Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 514574103 AFIVIXJHNKYZEL-SFHVURJKSA-N 495.605 3.239 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1c1ccccc1 524732129 YSMZWOLVKPNFJF-AUNLMLFCSA-N 462.594 3.313 0 40 JGAB biogenic CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnccn3)CCO2)C1=O 643555530 AHOSTQLJXLUIRT-SANMLTNESA-N 466.582 3.122 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ccnc3CC)CCO2)C1=O 643555800 FQWKWRBGHXLPAO-MUUNZHRXSA-N 496.652 3.477 0 40 JGAB CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)[C@@H]2CCCN2)CC1 643555825 FZTXXBYPWCATTP-VWLOTQADSA-N 478.637 3.425 0 40 JGAB CCOc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 934233 XMQQTVMIMGKTRH-UHFFFAOYSA-N 464.551 3.156 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1 1375770 OKMWJTKWWDTVQN-UHFFFAOYSA-N 488.548 3.245 0 40 JGAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)N1CCOCC1 2964423 IRLHGKUNRKPBTD-SFTDATJTSA-N 462.575 3.258 0 40 JGAB CN(C)[C@H](CNC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1 3318027 OXLHKIBKNGQORY-MEWQITQSSA-N 453.564 3.190 0 40 JGAB Cc1c(-n2c(SCC(N)=O)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C 3379068 NNTGGNDFNSJVHG-UHFFFAOYSA-N 499.394 3.072 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN(C)C)c(=O)n2C3)cc1 4237233 FLLVSOMAVOPZRC-PZJWPPBQSA-N 493.629 3.394 0 40 JGAB biogenic,in-vitro COc1ccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2ccc(OC)cc2)cc1 8756635 MORDAKISZJXROT-QHCPKHFHSA-N 452.532 3.461 0 40 JGAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1 8791635 HVAOJBHJPLHDQB-CSODTCANSA-N 469.623 3.074 0 40 JGAB biogenic C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(OC(F)F)cc2OC(F)F)C1=O 9092680 ICENHEHOVQRIGW-NRFANRHFSA-N 484.358 3.268 0 40 JGAB O=C(NCCCn1cnc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9378419 CYZLJZXDIDLNPH-UHFFFAOYSA-N 492.557 3.064 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 9583275 BIJNYHFVUBGJHZ-UHFFFAOYSA-N 496.541 3.469 0 40 JGAB CCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 9672227 XJRWDKCEQXLWNS-HXUWFJFHSA-N 470.595 3.415 0 40 JGAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)c(OC)c1OC 9942123 JZWGNYVLDUOIGR-LJQANCHMSA-N 450.499 3.243 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2)CC1 9955432 AAMSQVJRYREVNT-UHFFFAOYSA-N 470.639 3.184 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1 9973694 KDUKDQHLXYLJDD-VXKWHMMOSA-N 493.468 3.178 0 40 JGAB Cn1c(=O)n(CCN2CCCCC2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1 10233738 ALUMVICVNVMMBP-UHFFFAOYSA-N 486.576 3.327 0 40 JGAB Cc1cc(C(=O)COC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C)n1C1CC1 10774592 UVJRVMCIFPWXOJ-KRWDZBQOSA-N 462.543 3.406 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC[C@H]4CCCO4)cc3)CC2)cc1C 12789081 YGTZFXMAWQUUEZ-JOCHJYFZSA-N 458.580 3.008 0 40 JGAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)cc12 12824667 CATUXBNJJMCDFE-UHFFFAOYSA-N 471.602 3.266 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1 12926040 CYSNMLQKRQRIPK-UHFFFAOYSA-N 477.471 3.266 0 40 JGAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c(C)c1 12975363 BNUGYAXNLLXRLP-UHFFFAOYSA-N 457.596 3.415 0 40 JGAB O=C(CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1)Nc1ccc(F)cc1 12977463 HGKSQUBSSUGLBX-UHFFFAOYSA-N 464.335 3.140 0 40 JGAB O=C(N[C@H]1CCSc2ccccc21)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 12986306 AQLDFQKAQDHZKO-KRWDZBQOSA-N 497.436 3.437 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 12987232 JWSXYLQBOGCBPB-HXUWFJFHSA-N 477.583 3.073 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 13117864 KCCUQRIOYDQCCB-LPHOPBHVSA-N 453.564 3.381 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1CCc1ccccc1)OCO3 13494278 DUDCTBAJOYHLQH-UHFFFAOYSA-N 484.516 3.281 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1 13496611 IZYLMQIPCWFECI-NXKWAJLKSA-N 467.132 3.462 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1 13502790 JLCRWYJCZYDDHB-JOCHJYFZSA-N 469.563 3.076 0 40 JGAB CC[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715912 YJKWPVHVDGTAKE-BWAMLYQTSA-N 459.587 3.228 0 40 JGAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 13959701 STLRUVMWVPYECK-FNUHDPNESA-N 489.988 3.261 0 40 JGAB CC(C)C[C@H](C(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 14185477 PYBLDRKVWUTMQT-LLMJNHHCSA-N 452.551 3.263 0 40 JGAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14228587 CHXHNFWPHHZSEN-AWEZNQCLSA-N 468.560 3.055 0 40 JGAB COCCN(C(=O)CSC(c1ccccc1)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14721252 XCFNCKXICXALIQ-UHFFFAOYSA-N 496.633 3.277 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)s1 16146362 YSJAOWIWSISLPN-UHFFFAOYSA-N 453.636 3.291 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1 16680382 YMQCIHWMLGJNAK-UHFFFAOYSA-N 464.501 3.241 0 40 JGAB CCOC(=O)[C@H](C(C)=O)[C@@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 16682128 BETVIWZAMOLWSA-TVZXLZGTSA-N 474.517 3.203 0 40 JGAB NC(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 20233809 NGSDYONLACYBDS-UHFFFAOYSA-N 488.363 3.382 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N[C@H](C)CCc3ccccc3)c(=O)[nH]c2c1 20616758 GZZZRNLEUPSHPH-GOSISDBHSA-N 465.550 3.174 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1 22053336 MPAOPMHWVSAGTK-FQEVSTJZSA-N 495.649 3.096 0 40 JGAB COc1ccc(CCNC(=O)c2nnn(-c3ccccc3)c2CSc2ncccn2)cc1OC 23109175 MUQIVDIXPDYGHT-UHFFFAOYSA-N 476.562 3.339 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c12 23967730 RNOJIFCZHOBUCH-UHFFFAOYSA-N 480.615 3.299 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc2ccccc2s1 24602258 PDBRHZYBOPLQHY-UHFFFAOYSA-N 459.593 3.154 0 40 JGAB CCOCc1ccc(CNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)cc1 30122980 SSGFIHONBDYNBA-NRFANRHFSA-N 450.626 3.248 0 40 JGAB COc1ccc(CN2CCN(C(=O)/C=C/c3cnn(-c4ccccc4)c3)CC2)c(OC)c1OC 30535988 XQTYHZPLCWBGMX-FMIVXFBMSA-N 462.550 3.256 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3[C@@H]2C)CC1 30548524 DSXPEWWGTQVJGC-HNNXBMFYSA-N 462.593 3.081 0 40 JGAB CCOC(=O)c1cc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)ccc1Cl 30868180 WLAMUTVYFYHIOL-UHFFFAOYSA-N 468.915 3.040 0 40 JGAB COc1ccc(Br)cc1C(=O)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 30982633 SLJDAFCDEJRQFV-UHFFFAOYSA-N 455.349 3.500 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2=O)c1C 32808571 DVTXJSQRPZOEMN-OAQYLSRUSA-N 481.618 3.420 0 40 JGAB Cc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 32809059 WGQPRVOGWSXKQM-UHFFFAOYSA-N 473.360 3.386 0 40 JGAB COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)N3CCCCCC3)cc2OC)cc1 32910332 DZGNWYJIUKKRME-UHFFFAOYSA-N 470.522 3.281 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1 33131329 NRHSEPFNKGZCOT-UHFFFAOYSA-N 456.992 3.320 0 40 JGAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c3)n2)cc1 33293179 AVTHKTIJDGFRBD-UHFFFAOYSA-N 489.507 3.062 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)NC[C@H](c3ccccc3)S(=O)(=O)c3cccs3)ccc21 33326502 XWCZJBRJCOXEEW-OAQYLSRUSA-N 490.628 3.151 0 40 JGAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 35363918 UOYSFVBRWWUXGQ-GXYPIBMDSA-N 456.546 3.238 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2ccccc2F)CC1 38773077 UGUYFFULZMCGLC-QFIPXVFZSA-N 473.614 3.149 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4ccccc4)cn23)n(C)c1=O 39702665 ZYQYBGOVDBLRIG-UHFFFAOYSA-N 494.349 3.215 0 40 JGAB Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 41077383 ASOCAPIXZBFPFY-UHFFFAOYSA-N 459.575 3.393 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)[C@@H]1c1ccc(OC)cc1 49604871 SQPUDCPUEJECRY-NOZRDPDXSA-N 463.578 3.370 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCC[C@@H](C(=O)N(C)C)C1 58180373 NAFUAEZCVMIDMW-OAHLLOKOSA-N 450.461 3.017 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)cc1 67322786 MLTOVUBBOUUDPT-UHFFFAOYSA-N 486.326 3.335 0 40 JGAB CCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)N4C[C@@H](C)O[C@H](C)C4)CC3)c2c1C 84795582 FVVGGNJYGZZTCB-ZIAGYGMSSA-N 460.600 3.337 0 40 JGAB O=C(c1nnsc1NC(=O)N1CCCC[C@@H]1c1cccnc1)N1CCN(c2ccccn2)CC1 101377062 MDLOUSAXIRBQPK-GOSISDBHSA-N 478.582 3.050 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc2c1OCO2 107866040 CCXTZSPVBPACEB-GRSHGNNSSA-N 452.488 3.045 0 40 JGAB C[C@@H]1CN(C(=S)SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)C[C@@H](C)O1 215746627 NFSXOVSBODRNFR-HZPDHXFCSA-N 451.614 3.353 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222639619 YPEQMUSDFAPTKP-IBGZPJMESA-N 473.639 3.347 0 40 JGAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223203709 RDHIUDGHWQMKBL-UHFFFAOYSA-N 482.927 3.040 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1Cl 224160258 OOVXJDXKRKOMOQ-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 225258814 FPNKQRJURPXZFM-MRXNPFEDSA-N 499.416 3.491 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225482940 TYFFDAJWAVFBSI-NRFANRHFSA-N 473.639 3.320 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(Cl)c1 260905825 SMZYHVTZMKIANF-HNNXBMFYSA-N 473.378 3.496 0 40 JGAB COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 408579746 OPJGHVPVUHUSJK-JOCHJYFZSA-N 487.556 3.060 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)CC1 408635717 HSKHFAOBNZIBQE-UHFFFAOYSA-N 457.596 3.141 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408639277 FKNBINQFGOTXRU-TVCRXJPTSA-N 472.541 3.485 0 40 JGAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 408653050 HIUNLRJRGUGASH-CQSZACIVSA-N 497.857 3.342 0 40 JGAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)sc2c1CCCC2 408693165 JSVKISZXWLBDNL-UHFFFAOYSA-N 478.592 3.459 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c1 409388524 DHJKJZBPURVJNB-CQSZACIVSA-N 468.959 3.405 0 40 JGAB Cc1cccc(C2=CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1C 1158937228 GBPXEBQFVBGVDD-YMPZKCBVSA-N 458.624 3.029 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1 1076227 FIMAAXNXXKJLMV-UHFFFAOYSA-N 480.424 3.459 0 40 JGAB COc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC 1373697 CHBHDQSCAYMCKL-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1cccs1 2303660 LRKZMLKRJWORFW-UHFFFAOYSA-N 477.571 3.491 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(OC)cc1 3408280 BLDWKXSZJQAOGW-UHFFFAOYSA-N 475.596 3.132 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2OC)cc1 4093377 STHDUFZZVCSJEL-UHFFFAOYSA-N 476.533 3.167 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4400817 RLERATGWJCWWDY-SQJMNOBHSA-N 491.523 3.229 0 40 JGAB C[C@@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCC[C@H]1CO 6137712 BKXYQHHUXYMUPC-HGGXSKBVSA-N 488.625 3.163 0 40 JGAB biogenic,in-vitro COCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6444216 UGWURPWRGBPJII-UHFFFAOYSA-N 453.564 3.131 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3Cl)n2)cc1 7060770 SNZHLUFSWBNQJM-UHFFFAOYSA-N 482.972 3.090 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 8738188 OHTHFKGCHPERCJ-KMRPREKFSA-N 481.508 3.454 0 40 JGAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 8746615 RDCQRRUQSYTQIG-UHFFFAOYSA-N 464.522 3.311 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 8826191 IKKBWBILKCCFCH-UHFFFAOYSA-N 491.591 3.041 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1 9096371 XPEMQXNSSNVLEV-UHFFFAOYSA-N 477.627 3.297 0 40 JGAB CCc1ccc(N2C[C@@H](C(=O)N(CC)CC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 9125919 ODPLHMNNIVGAHA-IBGZPJMESA-N 450.539 3.048 0 40 JGAB CC(C)[C@@H]1C(O)=Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 9170168 AKNIFCHLBIULSW-QKYXUNIQSA-N 452.511 3.029 0 40 JGAB biogenic Cn1c(OCCOc2ccc(Cl)cc2Cl)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 9192416 AIOPZHHFHVPYQI-UHFFFAOYSA-N 493.322 3.386 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)c(Br)c1 9235103 IOBOSVCWGARWLB-UAKAABGRSA-N 480.362 3.497 0 40 JGAB Cc1sc2nc([C@@H](C)OC(=O)Cn3cnc4c(oc5ccccc54)c3=O)[nH]c(=O)c2c1C 9417387 KCAUEBDUZZPZJG-LLVKDONJSA-N 450.476 3.362 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C[C@H](C)O1 9443842 RTWAIKPCJUPAOX-KBPBESRZSA-N 477.608 3.348 0 40 JGAB COc1cccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)c1 9452527 IXAHWTKNNWIBAF-UHFFFAOYSA-N 455.931 3.442 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9467702 HXJHFGKJTJDYJQ-RBUKOAKNSA-N 466.003 3.010 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1 9631084 QXANGGSUUHBLQB-UHFFFAOYSA-N 473.529 3.453 0 40 JGAB COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747342 LFAGGQIAMNLYQV-GOSISDBHSA-N 479.986 3.037 0 40 JGAB O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCC(Cc2ccccc2)CC1 9860387 JLGGSQYZMFJYSN-YADHBBJMSA-N 469.632 3.462 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccco2)cc1 9974036 OCKBGKPLDLSTIU-RTWAWAEBSA-N 465.458 3.048 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2OC)cc1Cl 11615668 NNHREFNUNRBEAB-UHFFFAOYSA-N 479.924 3.403 0 40 JGAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11903860 FUDKGLODQUCWBP-AUSIDOKSSA-N 498.605 3.078 0 40 JGAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c(OC)c1 12552200 FTWYDGZEQYQYIG-UHFFFAOYSA-N 456.476 3.486 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2C)NC(=O)N[C@@H]1c1ccc(C)o1 12741056 HJPCKGJBIDPNPD-HXUWFJFHSA-N 467.551 3.271 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 12771592 VSTVIROUZASZGU-DZGCQCFKSA-N 473.913 3.230 0 40 JGAB Nc1c(N(CCC2=CCCCC2)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c(=O)n1Cc1ccccc1 12775943 CZYQUACSESHIKM-UHFFFAOYSA-N 488.544 3.433 0 40 JGAB O=C(Nc1cccc(N2CCCC2=O)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 12789777 XBFJCXAESFSHQO-QFIPXVFZSA-N 481.549 3.481 0 40 JGAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12986287 LPPMNSZVARGBBC-LXGFQCHUSA-N 499.599 3.485 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1nnc2c(C(F)(F)F)cc(Cl)cn12 13591040 UUNUKCWYEBNIBO-MRXNPFEDSA-N 453.852 3.472 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 13729659 NDVWGWAQDJHHRO-PHBCIFJZSA-N 492.510 3.366 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)/C(=C/c2cccc(Br)c2)n2ccccc2=O)C1 13894930 BOAOEJAIZJETJQ-FJSNCCPHSA-N 459.340 3.411 0 40 JGAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 14687152 HUHVPBKTTFVAQF-OYSWMMLKSA-N 462.454 3.012 0 40 JGAB biogenic COc1ccc(CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)C2CC2)cc1 15485964 JWCVYXJBVCIYPY-UHFFFAOYSA-N 487.622 3.482 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)cc1 16954088 ONYSXHJVQGVYQV-UHFFFAOYSA-N 474.970 3.085 0 40 JGAB CCc1ccccc1-n1c(SCc2cc(=O)n3c(C)csc3n2)nnc1N1CCOCC1 17956603 ZJXZMHLDSRJRLT-UHFFFAOYSA-N 468.608 3.336 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1OCC 20244379 XDJBGOUADIBZSY-INIZCTEOSA-N 467.563 3.113 0 40 JGAB O=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 20489962 SUAHMTGZRLIQSB-UHFFFAOYSA-N 462.443 3.137 0 40 JGAB Cc1c(NC(=O)[C@H](C)OC(=O)CSc2nc3ccccc3o2)c(=O)n(-c2ccccc2)n1C 21138459 FPPBCMYFPOACGG-HNNXBMFYSA-N 466.519 3.288 0 40 JGAB CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 23736975 OBMCUCAHDKWTLV-UHFFFAOYSA-N 472.051 3.134 0 40 JGAB O=C(c1cccs1)N1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1 23956533 SYZRSKSFRGTDNF-AREMUKBSSA-N 474.586 3.153 0 40 JGAB COCCOC(=O)C1=C(C)NC=C(C(=O)OC(C)C)[C@H]1c1cc(Br)ccc1OC 27232055 ZYJBWHWVISSRQU-LJQANCHMSA-N 468.344 3.444 0 40 JGAB C[C@H]1C[C@H]1c1ccc(CN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C2CC2)o1 30152422 AGBFQYUEOFKREQ-WMZHIEFXSA-N 471.623 3.042 0 40 JGAB COc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1F 32957401 DSVZCKJYLWEMFM-UHFFFAOYSA-N 492.569 3.203 0 40 JGAB O=C(Nc1cccc(Cl)c1)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996179 KJRXJDJFEYOTEG-UHFFFAOYSA-N 456.915 3.419 0 40 JGAB COc1c(C(N)=O)cn(C)c1-c1nc2cc(NC(=O)COc3ccccc3Cl)ccc2n1C 36370072 VEURNAKGPZJPAM-UHFFFAOYSA-N 467.913 3.357 0 40 JGAB biogenic CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2OC)cc(Cl)c1OCC(=O)O 36612688 PMXFXKNAIDRNCM-FQEVSTJZSA-N 489.912 3.477 0 40 JGAB O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1ccc(NC(=O)CN2CCOCC2)cc1 40049333 JIVBZADTKNMZHP-UHFFFAOYSA-N 466.321 3.060 0 40 JGAB CCc1nc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)sc1C 48355062 KLYVCDBFQHPVCW-UHFFFAOYSA-N 458.609 3.112 0 40 JGAB Cn1cc(C(=O)Nc2ccc(F)c(F)c2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400448 QAKGRGLULYHVLQ-UHFFFAOYSA-N 495.939 3.115 0 40 JGAB CC(=O)Nc1ccc2c(CSc3nnc(CN4CCCC4=O)n3-c3ccccn3)cc(=O)oc2c1 49783427 VRGSISOKCBNEPF-UHFFFAOYSA-N 490.545 3.142 0 40 JGAB O=C(Cn1nc2n(Cc3ccccc3)c(=O)c3ccccc3n2c1=O)Nc1ccc(Cl)cc1 64580741 PAGRCLJHEGNNBH-UHFFFAOYSA-N 459.893 3.151 0 40 JGAB Cc1ccc(C)c(C(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)c1 64860621 XNILPKQLGVEHJM-UHFFFAOYSA-N 456.477 3.498 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@@H](C)C(C)C)c1 89791231 OSAXOTDOQWLGHX-HNNXBMFYSA-N 482.986 3.491 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 89914305 WCISMAHDIXWXIO-HSZRJFAPSA-N 496.365 3.060 0 40 JGAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117105 CMHMIJPDFLESCN-NRFANRHFSA-N 458.511 3.419 0 40 JGAB Cc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 96941306 VQZWOUJQEGXNLO-IBGZPJMESA-N 451.546 3.349 0 40 JGAB CCOC(=O)[C@](NC(=O)c1cccc(F)c1)([C@H]1C(=O)N(c2ccccc2)N=C1C)C(F)(F)F 100095323 JRGLSQSBYZGBOU-DYESRHJHSA-N 465.403 3.459 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(F)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 102756372 UKSMXHCDOPSMEB-DZKIICNBSA-N 494.610 3.335 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222589306 PMAGWDOTFIGAHY-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223730146 CALXMULXXIJFOB-FQEVSTJZSA-N 471.623 3.237 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224158704 STVWSCPZCWWZJA-IBGZPJMESA-N 477.602 3.090 0 40 JGAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224168422 FTBBADQRDCNCKW-FQEVSTJZSA-N 499.633 3.109 0 40 JGAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224322925 YYCCORPRVCONCY-OAQYLSRUSA-N 466.987 3.477 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225021318 ZNOZNINVSKUGFO-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(OC)cc3)CN4C)ccc21 257211247 BYCMIVWXUSPEGR-DNVJHFABSA-N 478.593 3.371 0 40 JGAB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257335200 YJBVRNBZMVXLFF-CVDCTZTESA-N 490.000 3.422 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)c1 408584147 MJHSQXMTCITDDR-UHFFFAOYSA-N 451.932 3.100 0 40 JGAB O=C(Cc1ccc(Cl)cc1)Oc1ccc(C(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1 408670392 SDVNBYYOQQKNPT-XOXDNQOZSA-N 468.889 3.412 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1 408672552 VLNXDYIXYHYAGV-INIZCTEOSA-N 456.454 3.454 0 40 JGAB CCCCOC(=O)Cn1c(=O)c2nc3cc(-c4ccc(Br)cc4)oc3nc2n(C)c1=O 585152420 CADKCYGPPWWPTJ-UHFFFAOYSA-N 487.310 3.009 0 40 JGAB Cc1ncsc1C(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCCCC2)C1 585287456 XEMNSLJFOUKPGA-HSZRJFAPSA-N 461.559 3.283 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC2(CC1)[C@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549174627 NGDLLVCWDWCQSM-QFIPXVFZSA-N 464.566 3.147 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(C)c1 903504 GDIYFUDDZNHHIX-FQEVSTJZSA-N 450.543 3.421 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1csc(-c2ccccc2)n1 3242450 DQBVDGMMIANLHQ-UHFFFAOYSA-N 457.577 3.069 0 40 JGAB CC(C)CNC(=O)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 3335783 BFHDKDZCYOGBJW-IBGZPJMESA-N 467.551 3.354 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ncc(Cl)cc1Cl 3448840 DYYJKKSGADKSHT-ZDUSSCGKSA-N 486.377 3.360 0 40 JGAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccccn4)c(=O)n2C3)cc1 4259064 LWJHWJZHACTQLV-DLBZAZTESA-N 459.506 3.155 0 40 JGAB biogenic,in-vitro CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4ccc(C)cc4)ccc(=O)n2C3)CC1 8300732 GCJXHBWMJVPCSP-VQTJNVASSA-N 463.582 3.231 0 40 JGAB biogenic,in-vitro COc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 8383780 DOYMQKHAFCAYJY-VQIMIIECSA-N 453.491 3.428 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCS(=O)(=O)c3ccccc3)c2)cc1 8686896 WHGMKOOTILJOKO-UHFFFAOYSA-N 474.560 3.299 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 8843747 MTAIHLHFXONYSZ-HSZRJFAPSA-N 452.536 3.096 0 40 JGAB CCS(=O)(=O)c1ccc(O)c(NC(=O)Cc2csc(NC(=O)c3cccs3)n2)c1 8982481 ZYGXKSNMLMIKEK-UHFFFAOYSA-N 451.551 3.137 0 40 JGAB COc1ccccc1-c1n[nH]c(SCC(=O)Nc2nc(C)c3c(n2)CC(C)(C)CC3=O)n1 9054192 SDCYHUQLESNIDM-UHFFFAOYSA-N 452.540 3.465 0 40 JGAB Cc1c(C)n(-c2cccnc2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 9061167 UVORCBDTMDYNSM-UHFFFAOYSA-N 451.490 3.309 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(C(=O)c2ccco2)CC1 9157182 HVYMXUDNHUVUSM-UHFFFAOYSA-N 460.537 3.028 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)cc1 9192587 IPNLHWZXVCMPIV-UHFFFAOYSA-N 497.592 3.374 0 40 JGAB CCOC(=O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21 9264588 MSEUCTUBHDHBRC-UDWIEESQSA-N 460.490 3.044 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nc[nH]c2C(N)=O)cc1OC 9468578 WYIYYUYCRZHTKS-PKNBQFBNSA-N 458.478 3.030 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 9562283 DTZCKVUONCWFFC-UHFFFAOYSA-N 490.456 3.117 0 40 JGAB CCCn1c(CCC(=O)N2CC(=O)Nc3ccccc32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9671973 GFYXBRUHAKYDBJ-UHFFFAOYSA-N 495.605 3.149 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1 9741421 HMVLDKUNSNSSSP-HXUWFJFHSA-N 460.552 3.143 0 40 JGAB Cc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747433 IHJCVFRIPHPQLT-IBGZPJMESA-N 463.987 3.337 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9883632 UOAMSOWFJBVJFQ-UHFFFAOYSA-N 476.558 3.256 0 40 JGAB Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)o2)cs1 10278516 ZRODXYDTMLHNDI-OAHLLOKOSA-N 466.610 3.178 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NC(=O)NC2CC2)cc1OC 10384850 KGXYBPZOCGANIG-UKTHLTGXSA-N 490.516 3.101 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)n1 11166853 MVWYGPIVPQQQAT-UHFFFAOYSA-N 479.624 3.213 0 40 JGAB O=C(c1ccc(Br)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665835 ZRMPWIXRGNBRRD-UHFFFAOYSA-N 482.317 3.075 0 40 JGAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c12 11867006 QBVWBLAHPAITMF-HRFSGMKKSA-N 484.593 3.093 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12697255 PNBPGKZOTMQDIA-RUZDIDTESA-N 468.557 3.248 0 40 JGAB O=C(CNc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1 12921511 YKTAFANHULYRRP-UHFFFAOYSA-N 493.891 3.310 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCCC1 13115179 UKTUPMXKZBQSGR-HSZRJFAPSA-N 483.590 3.334 0 40 JGAB CCCCCCn1nc(C(=O)N(CCCC)c2c(N)n(CCC)c(=O)[nH]c2=O)c2ccccc2c1=O 13129638 ZORNVZIBIQXVNI-UHFFFAOYSA-N 496.612 3.266 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NCCC(C)C)c1ccc(OC)cc1 13501911 ATLVOPZAMXTCAL-QFIPXVFZSA-N 490.626 3.249 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502840 CWDOQXQWPLAJTN-QFIPXVFZSA-N 487.553 3.215 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508597 ZYORCNPPTAHJLS-QHCPKHFHSA-N 479.562 3.039 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(CCC(C)C)C(=O)Cn1nnc2ccccc21 13508933 UEOHLNBQZZIBEQ-DEOSSOPVSA-N 451.571 3.118 0 40 JGAB CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(-c5ccccc5C)nn4)CC3)cc2C[C@H]1C 13663892 OKYFHXYGQPQECQ-LJQANCHMSA-N 491.617 3.260 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1 13948318 QIFMLOLQYRCZRG-UHFFFAOYSA-N 497.396 3.458 0 40 JGAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N[C@H]1CCS(=O)(=O)C1 14094386 PRROFPCNYJALDD-IBGZPJMESA-N 452.532 3.083 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(Br)c1 14119155 UMLUQBRZMUFUPZ-NTEUORMPSA-N 479.396 3.281 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 14302623 KNLLSDARXGUDKZ-UHFFFAOYSA-N 467.547 3.231 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)N(Cc4ccccc4)C(C)(C)C)c3c2)C1 14735423 ZXMKXMCTVIJAED-LJQANCHMSA-N 499.637 3.108 0 40 JGAB CCOc1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N(C)C 15094838 DVNCKPGDORPBQO-DHZHZOJOSA-N 464.540 3.013 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCc2c(C)nc3nc(SC)nn3c2C)c1C 17217860 TWPLLVUIZBTLNZ-OAHLLOKOSA-N 487.582 3.332 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C[C@@H](C)O1 18111077 IHUUKZXONGVKJA-IAGOWNOFSA-N 498.070 3.157 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 18113607 GJEFQGKYFZEVQI-IAGOWNOFSA-N 476.595 3.309 0 40 JGAB O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccccc1CN1CCOCC1 18214156 FDOOWIVDGVUEGE-UHFFFAOYSA-N 457.983 3.433 0 40 JGAB O=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCCCO2 19352609 XONBUDKJFDHUCW-UHFFFAOYSA-N 464.440 3.372 0 40 JGAB C[C@H](NC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 19940472 FYWLATZGWVWMFA-SFHVURJKSA-N 494.617 3.027 0 40 JGAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20112643 BRHWHRZOAMEQMP-NRFANRHFSA-N 485.606 3.163 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12 20467201 ZIOXXWSNAPVHHK-WZCVDXEVSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467234 FNWGALDAHQOJIU-RTTNQGBCSA-N 482.600 3.490 0 40 JGAB biogenic,in-vitro COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccnc4)c(=O)n32)cc1 22739555 DJAFVRIWPATHRG-WLGHQHAYSA-N 482.565 3.278 0 40 JGAB O=C(CN1CCN(Cn2c(=O)oc3ccccc32)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 23257141 VNYYNXQUAXPTSI-UHFFFAOYSA-N 468.863 3.481 0 40 JGAB CCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)c1 23274334 ISKJEFVIMKEROI-UHFFFAOYSA-N 480.608 3.138 0 40 JGAB CSc1nc(C)c(CCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1 24286829 LPUKLPNBSYIXSA-UHFFFAOYSA-N 456.568 3.354 0 40 JGAB CC(C)Cn1c(SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1F 24988985 XTUKCVANHGYJSM-OAHLLOKOSA-N 491.614 3.357 0 40 JGAB C[C@@H](SCc1nc(N)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1ccc2c(c1)OCCO2 25220417 LLJSAMJJXCGRBG-GFCCVEGCSA-N 456.503 3.368 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)CC1 26089875 AONZWNUVGXYBDH-UHFFFAOYSA-N 457.577 3.341 0 40 JGAB Cc1ccccc1CN1CCCN(C(=O)[C@@H](CC(C)C)NC2=NS(=O)(=O)c3ccccc32)CC1 27387511 LLASIYRXDUFNTH-HSZRJFAPSA-N 482.650 3.183 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640109 ZMDNNQLSNKSNGH-VQTJNVASSA-N 471.604 3.220 0 40 JGAB O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3)Nc1cccc(Cl)c1 32747290 VYETVSKQYIWCSV-UHFFFAOYSA-N 472.998 3.461 0 40 JGAB COc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)NC(=S)N=C3O)cc2OC)cc1 33385230 JKEHRJPEZQOYQT-UHFFFAOYSA-N 475.910 3.129 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)NC[C@H](c3ccc(F)cc3)N(C)C)CC2)c1 40157499 HZRFGEWYSCFKQZ-HSZRJFAPSA-N 457.546 3.114 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NCC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1 49586986 PDGOKXAJAVRMLU-AREMUKBSSA-N 490.604 3.218 0 40 JGAB CCn1c(CN(C)Cc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 57389525 GWVPAVPRRLJTNZ-UHFFFAOYSA-N 463.003 3.363 0 40 JGAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 71850122 OKVPEPASDWUVGT-QGZVFWFLSA-N 461.909 3.189 0 40 JGAB COC(=O)C[C@H](NC(=O)C(=O)Nc1ccc(-c2csnn2)cc1)c1ccc(Br)cc1 78698935 NOTXQCCEMDXHCE-INIZCTEOSA-N 489.351 3.327 0 40 JGAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN(Cc2ccccc2Cl)CC1 95474335 SMOKYAOFYGTNDL-UHFFFAOYSA-N 459.034 3.438 0 40 JGAB Cc1ccc(CCNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97943750 FPFPCUNGHGJPCE-VWLOTQADSA-N 487.604 3.378 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223005204 LJVRULBLFNXYTB-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223697540 BCBQABRXHMIPBZ-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224240811 GYMIEACELSKFKS-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1 224745610 QGQGNNFLWNZMIM-LJQANCHMSA-N 497.617 3.006 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(N2CCOCC2)cc1 225016844 YMKSPRBGEGGNID-UHFFFAOYSA-N 487.622 3.278 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225066869 DQOKFDGDDWTMTP-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225160658 VGZFFWNIUZPOHM-LFGUQSLTSA-N 474.001 3.313 0 40 JGAB Cc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528239 NWJDURPZVZYGSD-LJQANCHMSA-N 454.552 3.071 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)c(C)c1 226033466 ALWFLQHVDSYIRQ-UHFFFAOYSA-N 479.602 3.469 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)ccc1OC 226045030 OQFHQABOAOSRSQ-UHFFFAOYSA-N 458.540 3.343 0 40 JGAB CCOC(=O)C1=C(COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)N[C@H]1C 245266210 JFQJZGYTNRCFQQ-XAQRPHPSSA-N 469.376 3.172 0 40 JGAB COc1ccc(Oc2nccnc2[C@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257221229 DOBLWUHGXDYRNE-IBGZPJMESA-N 462.554 3.284 0 40 JGAB Cc1cc(C[C@H]2CC[C@@H]3CN(CC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)C[C@@H]32)ncn1 257223581 DXZHTPALCXGSEY-DNRQZRRGSA-N 497.665 3.099 0 40 JGAB Cc1cc(Nc2nc(C)nc3c2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C3)[nH]n1 257251853 JSNJLNUBBZPALD-KRWDZBQOSA-N 457.579 3.384 0 40 JGAB O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)O2 257254241 KCHYEXWKVLHNBT-RUZDIDTESA-N 468.985 3.480 0 40 JGAB COc1cc(OC)cc(C(=O)N2CC[C@H]3NC(=O)COc4ccccc4C/C=C/C[C@H]3C2)c1 257264902 LWLBBFLERWIUHC-IJAIVWIWSA-N 450.535 3.232 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCCn2c(C)nc3ccccc32)[C@H]1c1ccccc1 257330705 XPOUIQMTEFVZPZ-GVUKDKGQSA-N 475.593 3.060 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1NC(C)=O 408559455 XEVNEZSHPDBNQD-UHFFFAOYSA-N 460.293 3.449 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1)C(=O)N1CCOCC1 408591522 IPPOQCZBWGBLAI-AWEZNQCLSA-N 473.378 3.098 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl 408592975 LGVBOSGXFODULZ-UHFFFAOYSA-N 492.903 3.422 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc([C@@H]4SCC(=O)N4Cc4ccco4)cc3)ccc21 408615351 PFWCDDNTNGLABR-QHCPKHFHSA-N 462.531 3.497 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Oc2ccccc2)cc1 408659365 SFBUJQIIUMJZNM-LJQANCHMSA-N 473.485 3.154 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(I)cc3)C2=O)cc1 409021344 CLNVFRZYQCBFNR-MHWRWJLKSA-N 461.259 3.131 0 40 JGAB COCCCN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O 409235157 NYKTYAGYCDMRHA-UKTHLTGXSA-N 463.293 3.381 0 40 JGAB O=C(CN1C(=O)S/C(=C2\C(=O)Nc3ccccc32)C1=O)Nc1ccccc1Br 409334412 XPIZWYIXTBWPIH-NXVVXOECSA-N 458.293 3.446 0 40 JGAB COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 585284906 ANJMXVXXMNCHEF-IOZGHAEBSA-N 468.585 3.470 0 40 JGAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)CCc3ccnn3C)C2)C1=O 643561266 DCHBKZRFOMOUKP-AREMUKBSSA-N 452.599 3.225 0 40 JGAB CN1CCOCCCCC2(CCN(C(=O)c3cnc(N)s3)CC2)COc2ccccc2C1=O 643579512 DAIFUDCICNAIME-UHFFFAOYSA-N 472.611 3.299 0 40 JGAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N[C@H](CO)Cc3ccccc3)cc2C1 1848441828 IQACEBZYHOELKW-SANMLTNESA-N 495.664 3.228 0 40 JGAB CCOC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)N3CCC(C(=O)OCC)CC3)cc2)CC1 828956 MUIBZKOJVPXERG-UHFFFAOYSA-N 474.558 3.301 0 40 JGAB COc1ccc(-c2csc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 3347469 ZYHHPBGBHDBLAK-UHFFFAOYSA-N 487.603 3.411 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1N(C)S(=O)(=O)c1ccccc1 4199864 ZLOWBRCKWUSLRC-IRXDYDNUSA-N 452.598 3.187 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3cccnc3)cc2)cc1 6174028 PCQHZJGWABERNP-UHFFFAOYSA-N 455.536 3.001 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 6498386 WYKJXJZRUBDFMM-UHFFFAOYSA-N 496.545 3.098 0 40 JGAB COc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)cc(OC)c1OC 8706330 QYIATLDOHGGKOQ-SFHVURJKSA-N 454.527 3.222 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 8809441 BYKLAPIJESZXAB-IMEWXKHHSA-N 496.972 3.377 0 40 JGAB CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(=O)O)CC3)c3c4c(c(=O)oc23)CCCC4)O1 8878911 JGHXGXOTMPFPHO-UHFFFAOYSA-N 469.534 3.477 0 40 JGAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9006078 ASZVSRQGNWZRRY-NRFANRHFSA-N 493.994 3.187 0 40 JGAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9255459 PVTPILAAPCDYIZ-UGSOOPFHSA-N 474.564 3.063 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)c3ccccc3)C2=O)cc1OC 9257020 MQPBSXLQXHOPMV-HHHXNRCGSA-N 487.512 3.341 0 40 JGAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC 9431965 SRRVTDWLQSTZAM-RUZDIDTESA-N 450.466 3.425 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=S)NCCC4=CCCCC4)ccc3N3CCC[C@@H]32)C1=O 9433963 ULXUJOWAIDDCNE-OAQYLSRUSA-N 495.649 3.425 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 9464515 QIVVWNPFJGFGQP-KRWDZBQOSA-N 491.635 3.133 0 40 JGAB Nn1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nnc1[C@H]1COc2ccccc2O1 9507019 JQDHSYVQFBLUJK-MRXNPFEDSA-N 466.350 3.220 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c(OC)c1 9519311 IQZOWIUSONPIAS-HNNXBMFYSA-N 495.967 3.403 0 40 JGAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9631102 KMKHRAZPSFYPAY-UHFFFAOYSA-N 487.622 3.131 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H](C)C(=O)NC1CCCC1 9631739 VEWWPUFKJZDGRF-MRXNPFEDSA-N 464.518 3.486 0 40 JGAB C[C@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1cc2ccccc2o1 9779482 FKUKOXRTUIVYPY-INIZCTEOSA-N 483.546 3.393 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2nc3c(F)cccc3s2)CC1 10186876 IARMYDMWWPQYIT-UHFFFAOYSA-N 494.639 3.246 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1 11858135 HZQUJTLBGGUDMF-UHFFFAOYSA-N 450.582 3.468 0 40 JGAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 11904529 RAFGWTSYYPOQPI-UHFFFAOYSA-N 468.862 3.226 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1S(=O)(=O)N(C)C 12533669 PYAPIJZZCVFTTJ-CALCHBBNSA-N 493.651 3.164 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 12586988 PNRAYUFKCSRSIE-UHFFFAOYSA-N 484.647 3.347 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1C 12852025 NSMKGKVIWBSMOZ-UHFFFAOYSA-N 482.606 3.194 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 12894556 FNONBKALVCLKMU-UHFFFAOYSA-N 469.563 3.443 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccc(C)cc4)c3C)CC2)cc1 12972741 PZBGBAYMSWXBSZ-UHFFFAOYSA-N 468.579 3.035 0 40 JGAB Cc1cc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)ccc1F 12987208 KJNSIBBZPBFDIV-UHFFFAOYSA-N 462.543 3.013 0 40 JGAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12996474 XWTOULPLBBEBSD-GOSISDBHSA-N 470.975 3.467 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1 13016304 HWSYWOVXEOEXNS-KRWDZBQOSA-N 458.536 3.248 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)cc1 13056305 LDDLCIUIYNLYPG-UHFFFAOYSA-N 451.539 3.207 0 40 JGAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 13073385 BWQHZKKDVPOOJL-YCRPNKLZSA-N 453.509 3.317 0 40 JGAB CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc(OCC)c1OCC 13135010 YSNUQJPANPNFTC-UHFFFAOYSA-N 466.556 3.394 0 40 JGAB O=C(NCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13150840 WLRVCSPSAIBMLI-OFNKIYASSA-N 484.622 3.071 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2cccc3c2CCCC3)cc1 13502981 WDOAJKKJWOIMMU-UHFFFAOYSA-N 495.601 3.095 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)cc1 13787201 VARCXTUXNZQUNA-COXPPRJISA-N 488.631 3.450 0 40 JGAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)C1CCN(C(=O)c2ccco2)CC1 14068587 BPHVLGJKRADFAW-UHFFFAOYSA-N 465.506 3.401 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)/C=C/c3cccc4cccnc34)CC2)c(F)c1 14812813 PNXDYSMLLOBETF-CSKARUKUSA-N 461.493 3.482 0 40 JGAB COc1cc(C[C@@H]2CC(CNCc3ccccc3-n3ccnc3)=NO2)c(OC)c2c1OCO2 15084038 JXUYQGQOFRBGCM-LJQANCHMSA-N 450.495 3.095 0 40 JGAB COC(=O)[C@H](CC/C(=C\NC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 16892764 BFKSJSYHMUSWFT-SSJNPLSYSA-N 485.540 3.440 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1OC 20017213 SSEHUONOEJWSSH-GFCCVEGCSA-N 458.458 3.161 0 40 JGAB COc1cccc(-n2cc(C(=O)OCc3cc(=O)n4ccccc4n3)c3ccccc3c2=O)c1 21359867 AFUYVXGBUSHZSX-UHFFFAOYSA-N 453.454 3.364 0 40 JGAB COc1cc([C@@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 22609990 REVCFCPATDGFSH-FQEVSTJZSA-N 481.578 3.434 0 40 JGAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 22798058 FLBLKPLGTVBTKH-SANMLTNESA-N 495.689 3.352 0 40 JGAB CC(C)n1ncc2c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3)nc21 23046236 CDSOZHYESJSMSC-UHFFFAOYSA-N 493.545 3.122 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cc2ccccc2o1 23934940 ATFSGGZRVLYQKT-BZQUYTCOSA-N 463.490 3.239 0 40 JGAB NS(=O)(=O)c1ccc(OCCSc2nccn2-c2ccc(Br)cc2)cc1 24837455 SFKYKIXFNRDXQI-UHFFFAOYSA-N 454.371 3.453 0 40 JGAB CCOC(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)C1 32764448 CADQCTPYCAWTNU-LJQANCHMSA-N 459.568 3.314 0 40 JGAB CCOC(=O)c1c(NC(=O)COc2cc3nc(-c4ccccc4)cc(C)n3n2)sc(C(N)=O)c1C 32810260 YZECAOMTOAPQLG-UHFFFAOYSA-N 493.545 3.368 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 32845291 OUWMLJVYWZVGNW-SIKLNZKXSA-N 457.596 3.175 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 33936724 MVESHVYWCBJZLI-RCZVLFRGSA-N 470.577 3.458 0 40 JGAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)c1C 39210979 LSIIRMBGDGCJNK-FDDCHVKYSA-N 478.611 3.350 0 40 JGAB Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4csc(C)n4)s3)CC2)n1 42379397 VLRDHVKJJFIPLV-UHFFFAOYSA-N 490.680 3.390 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccccc1Cl 44873740 XQRJHSBBQZEWND-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 48364654 YIQSUXUEHREUNI-MRXNPFEDSA-N 463.987 3.086 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(F)c3)c2=O)c1 57486441 CLTHZNNALUVAMH-UHFFFAOYSA-N 453.495 3.450 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2CCN(c3ccc(F)cc3)C2)ccc1OC 58244750 ASGIGOILVDCHDE-QGZVFWFLSA-N 463.575 3.121 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4cccc(OC)c4)cn(C)c3c2=O)cc1 67235480 HLRPYWNNMISCJP-UHFFFAOYSA-N 460.490 3.226 0 40 JGAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CC[C@@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 72341314 QXXWGMQRSPVRLU-VQIMIIECSA-N 477.462 3.259 0 40 JGAB C[C@H](C(=O)Nc1cccc2ncccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 95947588 KAAOEOQCSNYNHI-CQSZACIVSA-N 465.000 3.283 0 40 JGAB CCOc1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 105593778 HUUOIGQFSQXBIP-PMACEKPBSA-N 453.988 3.168 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 138827361 BQXHWSIUHZNCAN-MRXNPFEDSA-N 458.898 3.442 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)ccc1OC 222902347 RQNQNDMQIZRPHW-UHFFFAOYSA-N 495.557 3.067 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222914162 XAJOFPFPERKMEK-JOCHJYFZSA-N 473.639 3.136 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 223109505 KXNOTHGUGCQPPD-NRFANRHFSA-N 487.666 3.444 0 40 JGAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223152799 QAEBSWMKDLISLC-BJKOFHAPSA-N 463.607 3.186 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 224174238 ARTHRCMEFLVBHK-HNNXBMFYSA-N 470.975 3.015 0 40 JGAB CN(c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)S(=O)(=O)c1ccccc1 224717546 FEIUGNSIGVMLBK-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224951323 KNFQXNFDCMPMKM-HSZRJFAPSA-N 487.666 3.383 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl 224992462 NTWNZHCTAHWBOH-UHFFFAOYSA-N 458.367 3.235 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3-n3ccnc3C)s2)cc1 225124442 WEGZDTNPUVMPHF-UHFFFAOYSA-N 468.564 3.071 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)ccc21 225727214 XSCMLKULUYBLMO-UHFFFAOYSA-N 483.637 3.304 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCC3(CC2)C[C@@H](Oc2ccc(Cl)cc2)CO3)CC1 257235853 GZVFSGJXHTUQHM-HXUWFJFHSA-N 464.990 3.144 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1CCCN1CCOCC1 260925524 UZZSQOPLOVCLRB-IEZKXTBUSA-N 483.682 3.374 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cc(Cl)ccc1O 408542660 KPCYMMGHJPVQNA-UHFFFAOYSA-N 459.959 3.189 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408665864 QRJGDJXJDLUDJI-UHFFFAOYSA-N 456.495 3.409 0 40 JGAB Cc1noc(C)c1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccs1)C[C@@H]2c1ccccc1 585107347 TXKYIIDGCDVBKU-HYBUGGRVSA-N 451.548 3.390 0 40 JGAB Cc1cc(OC[C@]2(CC(N)=O)CN(C(=O)c3ccc4ccccc4n3)CCO2)ccc1Cl 585286866 RQKUWTLVVWDRDK-DEOSSOPVSA-N 453.926 3.362 0 40 JGAB CC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317818 POKWOCAEKHXOIJ-GOTSBHOMSA-N 483.653 3.197 0 40 JGAB Cc1nn(C)cc1CCC(=O)N1CCC[C@@H]2[C@H]1CC=CCc1ccccc1OCC(=O)N2C 2037818711 RKSWOIFBHYRJSV-DHIUTWEWSA-N 450.583 3.061 0 40 JGAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 667158 OEZAEVSSLTZPOY-UHFFFAOYSA-N 452.576 3.465 0 40 JGAB O=S(=O)(C[C@H](Cn1nc(Cl)nc1Cl)n1nc(Cl)nc1Cl)c1ccccc1 1099003 IYQWRWBIXRETSQ-QMMMGPOBSA-N 456.142 3.198 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1 1305773 WEAPSQLZYFCBAC-YMSBRDKKSA-N 487.581 3.299 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 2661004 SNBKQSKJCVUVNM-HXUWFJFHSA-N 468.506 3.351 0 40 JGAB O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3290744 KZIDQISVLZPEKG-UHFFFAOYSA-N 478.290 3.010 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-c3nnn[nH]3)cc2)sc2c1CC[C@H](C)C2 3428915 ITXWFQMZXTXJNY-LBPRGKRZSA-N 469.523 3.025 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccc(Cl)cc4[nH]3)CC2)cc1 6148077 FPWKEIMDVOBYNB-UHFFFAOYSA-N 465.000 3.150 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1 6242524 DYGSPKNGLIYSAI-YWFITGJYSA-N 454.935 3.070 0 40 JGAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)n(CC(C)C)c1C 8729188 OIGDAUBWULQWPY-UHFFFAOYSA-N 490.695 3.270 0 40 JGAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 9067668 BVDTWFCEDAFICO-RUZDIDTESA-N 470.520 3.251 0 40 JGAB CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccco3)n2CCCN2CCCC2=O)c1 9127556 PHBFDLNUZDWUMH-FCQUAONHSA-N 474.608 3.305 0 40 JGAB Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9220045 JEFPCMATUMFFNO-UHFFFAOYSA-N 491.529 3.400 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2C)CC1 9256962 KDODJESZAOBYOJ-UHFFFAOYSA-N 481.622 3.192 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 9284952 NUNIVZMIISHTER-FXAWDEMLSA-N 464.543 3.396 0 40 JGAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(c3ccc4c(c3)OCO4)[C@@H]2C1 9411158 GUMBQBYWLUIBJV-HZPDHXFCSA-N 454.932 3.483 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 9442469 GRXISJQFTJSKLM-GFCCVEGCSA-N 489.575 3.085 0 40 JGAB CCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccc(OC)cc2)C1=O 9464196 BESTZIPEFUTDMO-QHCPKHFHSA-N 484.512 3.337 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCC[C@@H]2CCCC[C@@H]21 9534534 PHLZIIRBNTZCNB-SFTDATJTSA-N 455.628 3.436 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1=O 9549734 ILUSGGPHJIXXRI-OAQYLSRUSA-N 451.573 3.480 0 40 JGAB COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747334 LFAGGQIAMNLYQV-SFHVURJKSA-N 479.986 3.037 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9779574 AKFNVGFOPHSUTF-QYBDOPJKSA-N 464.566 3.441 0 40 JGAB Cc1ccccc1-n1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1N1CCOCC1 9780319 IITZOCUOOQBMDG-UHFFFAOYSA-N 475.582 3.215 0 40 JGAB CCc1ccccc1-n1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1N1CCOCC1 9847654 SHVHOYMBEHMCQV-UHFFFAOYSA-N 476.606 3.395 0 40 JGAB Cc1noc(C)c1CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9883670 SOKCWPMZDGIINM-UHFFFAOYSA-N 457.508 3.435 0 40 JGAB COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2)c1 9973977 AVWVPZSBEOGDPS-FGZHOGPDSA-N 493.468 3.178 0 40 JGAB CC1CCN(CCCNC(=O)CCCc2nnc3c(=O)n(-c4ccc(Cl)cc4)ccn23)CC1 10273457 VAKAXLGUMSBMHP-UHFFFAOYSA-N 471.005 3.095 0 40 JGAB O=C(COC(=O)CCC1CCCCC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 11713625 AUUFWQVCILSLKH-UHFFFAOYSA-N 472.991 3.203 0 40 JGAB O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)N2CCc3ccccc32)o1 11726710 LICNFGRQOCAEDS-UHFFFAOYSA-N 458.927 3.100 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498317 OCNWRXNIOBQHCZ-UWHHFBIGSA-N 484.549 3.143 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1sc(=O)[nH]c1C 12541567 YNWKPGVDBYHKHD-UHFFFAOYSA-N 489.984 3.008 0 40 JGAB CC(C)c1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2c1cnn2-c1ccc(F)cc1 12663046 SZFAYYVDWAHRDN-UHFFFAOYSA-N 474.540 3.194 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN([C@@H](C)c4ccccc4)CC3)CC2)c(F)c1 12783587 PAUUFRDFFZEDLD-FQEVSTJZSA-N 452.574 3.056 0 40 JGAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12816663 IFLMLZDFHFOONM-UHFFFAOYSA-N 467.881 3.420 0 40 JGAB Cc1cc(=O)c(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)nn1-c1ccccc1C(F)(F)F 12922001 PHDXWRLLIGEBOQ-UHFFFAOYSA-N 469.423 3.068 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 12930985 OXTSHMLIWWHXGY-IBGZPJMESA-N 487.442 3.361 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2)CC1 13038656 VEQPAJJLKXFEEY-HXUWFJFHSA-N 456.612 3.010 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13041456 ZLRKWKGXECXDJP-OAHLLOKOSA-N 482.990 3.089 0 40 JGAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3CC(=O)Nc4ccccc43)C2=O)cc1C 13117921 KEDGTARLLRKXHK-HHHXNRCGSA-N 468.513 3.084 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13509036 HQHLKNDRXYTRHH-XMMPIXPASA-N 479.487 3.247 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@@H](C)O)N[C@]12C(=O)Nc1c(C)cc(Cl)cc12 13592350 VBKCWYRIOMSXQF-NSPACQCRSA-N 464.349 3.455 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)c2)C1 14141713 PTVJUDAZEZDDIM-CALCHBBNSA-N 491.635 3.046 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F 16001734 ZFNSHVXPQDLQOY-RQXXJAGISA-N 459.399 3.276 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 16450909 ZGCRQYRZBHYGQA-RMKNXTFCSA-N 483.634 3.144 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc(OC)c1OC 16756151 KSIXDPYUHAAYKP-UHFFFAOYSA-N 483.472 3.434 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc4nsnc34)cc2C1=O 19078227 XEXLEEOJWIXVSI-UHFFFAOYSA-N 452.492 3.129 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502057 MQTZZZZCWZOLCQ-UKDJSQQHSA-N 452.482 3.190 0 40 JGAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 19947253 SQZQQVGCHBCZDS-UHFFFAOYSA-N 458.321 3.313 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC 20005607 IQDHKMHSGKIQEG-JOCHJYFZSA-N 497.573 3.191 0 40 JGAB Cc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 23074800 VIBSPQFWVGVISZ-UHFFFAOYSA-N 458.580 3.363 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 23883212 HLXDKKZDNJRFBK-UHFFFAOYSA-N 498.432 3.196 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 29843109 WUTRANNKKXDSNZ-SIKLNZKXSA-N 491.679 3.423 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@@H]12 30884126 FATIOIGKGMXGLD-JCVUJBFDSA-N 470.639 3.412 0 40 JGAB biogenic,in-vitro O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1 35657357 WBYMPYPEFQRFAO-ZKMPZPQNSA-N 478.512 3.358 0 40 JGAB COC(=O)c1cccc(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1 39534948 YSSUBBRJQCDCQC-AREMUKBSSA-N 457.486 3.102 0 40 JGAB CCCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nc2cc(S(N)(=O)=O)ccc21 40161942 GMIJYBABUNRICU-UHFFFAOYSA-N 462.601 3.136 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1-n1ccnc1)S(C)(=O)=O 44902382 MIWDBDQOVGIBLO-HNNXBMFYSA-N 462.959 3.005 0 40 JGAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1 46086533 PFJDWRYQWVIVDU-DEOSSOPVSA-N 459.546 3.490 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1 51316788 KHZODAILLBRXPE-UHFFFAOYSA-N 457.462 3.435 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccco4)cc3)CC2)cc1 57316440 UZILYRFVYYGQGI-UHFFFAOYSA-N 464.547 3.377 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1 57486450 KNJIUQNVBUTQFH-UHFFFAOYSA-N 463.515 3.203 0 40 JGAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57606942 RHEDRVIRPIOQLR-HSZRJFAPSA-N 474.565 3.213 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 59416528 SHMSXFRUEVVGKA-RDJZCZTQSA-N 476.714 3.400 0 40 JGAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccccc3Cl)CC2)=C1C(=O)OC 67689715 JNWGTRFGNZBHLI-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccccc1Sc1ccccc1 102366341 NHHFIKVNWUELGZ-HDICACEKSA-N 452.532 3.495 0 40 JGAB C[C@H](NC(=O)CSc1nnc(COc2cccc(Br)c2)n1N)[C@H]1C[C@H]2CC[C@H]1C2 104749249 GEBJUPAXMKZYQS-AYMQEEERSA-N 480.432 3.366 0 40 JGAB O=C(Nc1cccc(F)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136574320 CSPVNYVYRVFENR-MZKRTTBSSA-N 474.536 3.366 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c(OC)c1 138922101 VATOEVGJXJKUQU-UHFFFAOYSA-N 486.521 3.417 0 40 JGAB Cc1cc(N2CCOCC2)cc2c1N/C(=C1\C(=O)N=CC=C1NC[C@@H](O)c1cccc(Cl)c1)N2 140935730 UGQMURPIMYALPH-KKPVDXMRSA-N 479.968 3.352 0 40 JGAB in-vitro C[C@@H](OC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 211786652 FKRTXLMOZHWXCJ-IVZQSRNASA-N 498.532 3.435 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1 222655842 SKJUIXRKWRAMQX-MRXNPFEDSA-N 450.557 3.136 0 40 JGAB COc1ccc(-c2noc(CNC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)cc1 222898357 HBVAJJJXPWZACT-UHFFFAOYSA-N 472.567 3.225 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222914469 AQRDKDSJYNSRPM-HSZRJFAPSA-N 473.639 3.136 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223014285 TXZGZZIYSFZUNE-LJQANCHMSA-N 477.602 3.234 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1OC 223080041 XZEYAZCIJPDDES-RGEXLXHISA-N 496.516 3.410 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1CCCN1CCOCC1 223198667 ZCTKWZUPVHSJLW-BJKOFHAPSA-N 462.623 3.021 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223266688 OYEKYVWRAJYQTA-INIZCTEOSA-N 499.555 3.204 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223391541 JBBUFPYRKJPZRG-HSZRJFAPSA-N 497.617 3.168 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223597075 NYZXQBIQHLGPRZ-BDTNDASRSA-N 453.583 3.051 0 40 JGAB Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223812515 OKFAJFGGKNNFJM-AJSBUHFISA-N 465.594 3.112 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224109964 NZMKJPKOKBUQTN-FQEVSTJZSA-N 480.030 3.358 0 40 JGAB Cc1cc(C)n(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1 224347916 MXGZGPDBNFYIIQ-UHFFFAOYSA-N 482.606 3.142 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 245230114 LTICWNYPCZIWQP-LDTWXCKZSA-N 497.611 3.230 0 40 JGAB Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)c3ccccc3OCc3nonc3C)C2)n1 257233254 GOLPUOKPQQIAHX-XMMPIXPASA-N 450.543 3.315 0 40 JGAB Cc1nc2cc(C(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3N(C)CCc3ccccn3)ccc2n1C 257266210 MBZYQYZUWXUIMW-OIIADRAWSA-N 499.615 3.130 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260899376 NZIYHRMFKPVZPR-SFTDATJTSA-N 473.639 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(Cl)cc32)cc1 260912738 YLGLOQHNRMMBKF-JLTOFOAXSA-N 452.960 3.466 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408654902 BXNGAAIITRGOOY-MIXHGWOXSA-N 474.557 3.428 0 40 JGAB CCCC[C@@H](C(=O)OCC(=O)Nc1cc(OC)ccc1OC)N1C(=O)c2ccccc2C1=O 408670874 YHPGPVVOPRYWRB-IBGZPJMESA-N 454.479 3.041 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@@H]1c1cccc(OC)c1 408874697 FJXNFHUWLNKRNS-CNSVBDKNSA-N 483.977 3.482 0 40 JGAB COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409053759 HQJINHGEWBPUIL-PZIHNSNCSA-O 474.537 3.037 0 40 JGAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409208416 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BNGRMUZWXAVICN-KRWDZBQOSA-N 476.649 3.183 0 40 JGAB COc1cccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3nnnn32)c1 9668763 WDDPQIBRFFVMEF-IBGZPJMESA-N 456.890 3.280 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)s1 9672449 DUYSNVZXNNFCTR-SFHVURJKSA-N 469.563 3.371 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(Br)cc1 9761834 WDRYTIWEXJMYMT-UHFFFAOYSA-N 472.295 3.189 0 40 JGAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)cc1 10105058 MGPXVUHUHIETBS-QGZVFWFLSA-N 457.534 3.130 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2)cc1 10540644 LCVUJILUZLDXKX-UHFFFAOYSA-N 459.612 3.129 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1 10763276 GMUWXTRQERCCNP-UHFFFAOYSA-N 458.898 3.260 0 40 JGAB COCCCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCC3 11231227 KJGVYBCWBVUDIW-GOEBONIOSA-N 492.667 3.480 0 40 JGAB CCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c1 12137624 ZPWVAXRKKOYOBT-UHFFFAOYSA-N 472.523 3.336 0 40 JGAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)nc1 12540542 GZISLZVFZVNWDH-UHFFFAOYSA-N 454.527 3.292 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2OC)C1=O 12627330 SLTZWHWVHNLWJB-XMMPIXPASA-N 479.562 3.392 0 40 JGAB O=C(OCc1ncc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12792314 PVDNSHGCMXUKIC-UHFFFAOYSA-N 484.530 3.257 0 40 JGAB C[C@@]1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)CC(=O)N=C2C=CC=CN21 12880183 KKZAWZAQMAFBJU-DEOSSOPVSA-N 454.958 3.200 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 12914882 SLRDUJWRBWCBML-UHFFFAOYSA-N 461.559 3.347 0 40 JGAB CCn1cc(C(=O)N(CCOC)CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2ccc(C)nc21 13029889 HFHIHPQJGPBXEU-UHFFFAOYSA-N 490.482 3.471 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 13114846 HZGZZFSWQOVUHE-LMKMVOKYSA-N 476.558 3.232 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)n2cc(C(F)(F)F)ccc2=O)ccc1C 13134699 KIFPDHWRGJPKLI-AWEZNQCLSA-N 459.490 3.406 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502438 YSGSXXQJRGBIDM-FDDCHVKYSA-N 479.562 3.151 0 40 JGAB CC(C)[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503216 HNCIWLYDHVFECI-HXUWFJFHSA-N 484.018 3.179 0 40 JGAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13509015 FYQNTGAZDGGKOG-AREMUKBSSA-N 487.560 3.285 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl 13775172 DKKBNVSONYOQDW-WVWKGNOCSA-N 496.972 3.377 0 40 JGAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(CCOc3ccccc3)CC2)C1 14129480 GVFXBSVRLGEXRS-NRFANRHFSA-N 455.986 3.415 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c1 15598163 YGLZRJRPTQEBJL-QHCPKHFHSA-N 498.601 3.425 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc2)CC1 18060670 OWAVYGCIGQECFO-UHFFFAOYSA-N 462.475 3.096 0 40 JGAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc2NC1=O 19796565 VSLWWYBYFVQRIO-LBPRGKRZSA-N 462.487 3.154 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20098347 WFAXRFRSLDIYJU-NRFANRHFSA-N 492.477 3.306 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)Oc2ccc(Cl)cc21 20458749 AEYCBPWLXXKAFC-FQEVSTJZSA-N 489.937 3.029 0 40 JGAB Cc1c(CC(=O)N2CCN(CCO)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 20622133 FHVVYDKGNSYWEU-UHFFFAOYSA-N 464.493 3.333 0 40 JGAB O=C(NCCN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)c1cccc(OC(F)F)c1 21487220 XBNXUNNXWATBQQ-UHFFFAOYSA-N 469.435 3.077 0 40 JGAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C1=O 22515892 ZRCLNJVSDJSTPI-AREMUKBSSA-N 482.556 3.234 0 40 JGAB COc1cc(CN(C(=S)NC(=O)/C=C/c2ccco2)C2CCCCC2)ccc1OCC(N)=O 22707745 GXEFDLYJHZKRIW-ZRDIBKRKSA-N 471.579 3.402 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 23295591 AGWMRDVJTVHPCK-UHFFFAOYSA-N 496.461 3.096 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 23605987 YXAGCWUTWDVNQH-UHFFFAOYSA-N 451.486 3.203 0 40 JGAB 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Cc1cccc(NC(=O)CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 89686693 RDHSNWOAOBPTAG-UHFFFAOYSA-N 463.987 3.112 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)nc1)/C(=C\c1cccs1)n1nnnc1-c1ccccc1 95926286 RDHMTLLDRLAIKH-HMMYKYKNSA-N 459.535 3.270 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(OC)c(C)c3)n2)cc1C 96305752 XMXDSTYXYCFSIE-UHFFFAOYSA-N 477.564 3.317 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2)C1=O 96515383 FCDARVKVQNQWPS-WOJGMQOQSA-N 456.476 3.165 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224153078 IVDTYNZZGMXYMA-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 224510302 HELCIYKTACGQKE-HSZRJFAPSA-N 459.612 3.152 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224662416 WIDIMCKOKQIVGN-OAQYLSRUSA-N 473.639 3.485 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224753017 AAIYKAXBCOCRTM-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224838952 AIRVMOJWRLVDGQ-GOSISDBHSA-N 480.030 3.212 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1OC 225250357 BXRUXALDSBMIKV-LJQANCHMSA-N 498.557 3.099 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225436087 VLOOZJSXAUCWLW-HSZRJFAPSA-N 487.666 3.446 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225503947 NTSHCPFCZQDWIW-NRFANRHFSA-N 473.639 3.320 0 40 JGAB Cc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225505803 DLBZDOZJIJQYMT-ZDUSSCGKSA-N 466.972 3.498 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522981 ZHOUPDAVIJKDRR-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225560299 VINQGMBGOSHARH-QGZVFWFLSA-N 466.003 3.048 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225664412 UMDYQFIWHHLFEU-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 229921960 NIGZOWKUUPUJCK-BILGYAHESA-N 484.524 3.395 0 40 JGAB CCOP(=O)(OCC)OCCOCCOCCOCCOP(=O)(OCC)OCC 230497175 KZCBFKBFCCXNSF-UHFFFAOYSA-N 466.401 3.432 0 40 JGAB O=C(COc1ccc(CN2CCOCC2)cc1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257217421 CYWANBYOEQGSHL-QHCPKHFHSA-N 479.556 3.109 0 40 JGAB COCCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408593874 OSLCXIPUCJVCHS-UHFFFAOYSA-N 470.975 3.014 0 40 JGAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)CC2)c1C 408622972 OKYACEVYOHUPDM-UHFFFAOYSA-N 485.650 3.452 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)CC1=O 408651322 CECNRCKNGPUHDV-IFMWEUBGSA-N 498.535 3.211 0 40 JGAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408663111 LEVSEBXRGZDGBM-UHFFFAOYSA-N 463.284 3.136 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 408677021 PJGWZVPRNWFSNA-UHFFFAOYSA-N 457.483 3.051 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1OCC 408738835 PAGWVCDXYMBWIE-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 409118840 QHSHENIIAVNDDF-UHFFFAOYSA-N 451.976 3.439 0 40 JGAB COc1cccc2c1OC[C@@H](NC(=O)c1ccc(C(=O)N[C@@H]3COc4c(cccc4OC)C3)s1)C2 590564551 LUTREQBSXFUYTI-ROUUACIJSA-N 494.569 3.232 0 40 JGAB CCc1nnsc1C(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643563949 MUHYCLBVOUPIOE-UHFFFAOYSA-N 472.611 3.332 0 40 JGAB Cc1cc(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)ccc1F 1549166446 DKHVYQHFCLOFPT-VWLOTQADSA-N 478.612 3.111 0 40 JGAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2146661 LBMHQPSKMIUMEV-QFIPXVFZSA-N 460.486 3.344 0 40 JGAB biogenic COc1ccc(OCC(=O)NCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1 2414774 UZZOQODMHIBYLI-UHFFFAOYSA-N 459.502 3.313 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)C(=O)N1CCCc2ccccc21 3302529 RRVKTFRZOPXQRM-MRXNPFEDSA-N 464.971 3.108 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 3440515 DUJYILYSBRAAAE-UHFFFAOYSA-N 492.532 3.195 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCC2)cc1 6239868 YCSIUMUVVIJRPQ-QHCPKHFHSA-N 460.538 3.155 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6500952 NKPDEIBBPDXCQA-AWEZNQCLSA-N 466.007 3.203 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(O)cc2)cc1 8741855 SBKTWXKYFQHVMD-QFIPXVFZSA-N 477.521 3.013 0 40 JGAB Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c2ccccn2c1CCC(=O)O 8850706 UFMQIRPRTSEEIJ-IAGOWNOFSA-N 484.574 3.294 0 40 JGAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nnc(C(C)C)s2)n1C 9026326 KRPIVMFBVPSKQU-UHFFFAOYSA-N 459.601 3.264 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 9376800 FORKNEAZNVHOLB-MRXNPFEDSA-N 457.552 3.280 0 40 JGAB Cc1c(NC(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C)c(=O)n(-c2ccccc2)n1C 9392889 NKHZOOKFKKEICP-HNNXBMFYSA-N 468.608 3.385 0 40 JGAB COc1cccc2c1O[C@]1(C)C[C@H]2[C@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 9407630 QNXDJEHUOSULOY-DKSSEZFCSA-N 452.326 3.012 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3O)c2)c(=O)n(-c2ccccc2)n1C 9515040 NDYIXWFDBXZOHH-UHFFFAOYSA-N 472.501 3.460 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9536598 ZCMKKTNJXQRMGG-FDDCHVKYSA-N 465.575 3.494 0 40 JGAB CCOc1ccc(-n2nnnc2CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 9570456 ZLYZACLVUWHKFB-UHFFFAOYSA-N 455.515 3.187 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(-n4cnc5ccccc54)cc3)C2=O)cc1 9610161 UVPVTQGGAPQNEE-RUZDIDTESA-N 455.474 3.146 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc2c(c1)CCC2 9634067 LSKJTKSVYIMFII-UHFFFAOYSA-N 469.607 3.439 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1 9677493 VBJVVEWLUKQLAU-UHFFFAOYSA-N 490.582 3.266 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1 9790615 YDLILIHRCAKLJY-QHCPKHFHSA-N 473.595 3.179 0 40 JGAB Cc1nnc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)n1Cc1ccccc1 9836654 UIMYFVXCRXGKMP-LJQANCHMSA-N 458.609 3.388 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1OCC 9876672 FOHZHXUFSWDUQD-VWLOTQADSA-N 483.521 3.051 0 40 JGAB CCc1ccc(-n2c(S[C@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 10088980 DWHJBAMMWJYYNS-XLIONFOSSA-N 499.658 3.464 0 40 JGAB Cc1ccccc1CN1C(=O)[C@]2(c3ccccc31)N(c1ccc(F)c(F)c1)C(=O)CS2(=O)=O 10273669 KKIBBZJAZUQMPE-XMMPIXPASA-N 468.481 3.434 0 40 JGAB O=C(OCC(=O)N1CCNC1=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 10403374 CFUKHFIAQBRODE-UHFFFAOYSA-N 454.280 3.373 0 40 JGAB Cc1noc(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12524857 PDKWSIZOSPVALD-UHFFFAOYSA-N 457.508 3.435 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(-n2cncn2)cc1 12603271 LURVGGRHPLWVLD-OAHLLOKOSA-N 459.959 3.196 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12789588 MKMCEPRMZLMCCA-UHFFFAOYSA-N 486.819 3.361 0 40 JGAB O=C(c1cccc(OC[C@@H]2CCCO2)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12797126 JUWYPNZLCFITJP-IBGZPJMESA-N 498.523 3.410 0 40 JGAB Cc1noc(C(C)C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12800619 OIVDZSPJDHAJFN-MRXNPFEDSA-N 463.556 3.465 0 40 JGAB Cc1cc(=O)c(C(=O)NCCCN2CCCCCC2=O)nn1-c1cccc(C(F)(F)F)c1 12849604 XCBFGGPXMPCDMM-UHFFFAOYSA-N 450.461 3.082 0 40 JGAB CN(C)CCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 12863986 RSYSPDSNECNEGS-SANMLTNESA-N 459.550 3.090 0 40 JGAB biogenic Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c1C 12920372 QHLMUDBUCTYQBG-LJQANCHMSA-N 454.596 3.224 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 12974744 CMYSENFEWQHFER-UHFFFAOYSA-N 459.543 3.101 0 40 JGAB Cc1cc(N2CCN(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)n2ncnc2n1 12985837 FAPWINBLMMHLOK-UHFFFAOYSA-N 454.749 3.154 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024830 BZTOAVKLYWSANT-GBXCKJPGSA-N 463.582 3.485 0 40 JGAB CCn1c(COC(=O)CCc2ccccc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13037991 BNZKUHWBPYXDRT-UHFFFAOYSA-N 491.997 3.407 0 40 JGAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1F 13955882 SGEDNLIULOZOTB-UHFFFAOYSA-N 465.913 3.450 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2C)cc1 13955893 WPTVMELPIMQCKS-UHFFFAOYSA-N 477.949 3.320 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 15019637 MUHUIFHJZNDJNE-HKUYNNGSSA-N 479.672 3.360 0 40 JGAB CCOC(=O)c1sc(Nc2ncc(C(=O)N3CCN(c4ccccc4)CC3)c(C)n2)nc1C 19819559 FQVLWCWOIYNLAQ-UHFFFAOYSA-N 466.567 3.433 0 40 JGAB Cc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c(C)c1 19948533 PBXWPYNFGWMLRI-MFKUBSTISA-N 465.531 3.347 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20019711 HYWSGPLHBAVOMO-CQSZACIVSA-N 455.374 3.394 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20043809 SOEFKUATAQFIGF-UHFFFAOYSA-N 472.998 3.384 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 20150570 OCHVHNHWMZKXQV-XHOYROJHSA-N 450.491 3.406 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 20457887 XFVUOJYAXBHSNX-QFIPXVFZSA-N 474.623 3.337 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(S)nnc1-c1cccs1 21918484 DADDXLQHMNBQEN-UHFFFAOYSA-N 455.487 3.411 0 40 JGAB CCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC 22530178 KJZAWLJJTLCYQL-UHFFFAOYSA-N 460.596 3.258 0 40 JGAB CCCNC(=O)CN1CCN(Cn2nc(-c3ccccc3)n(-c3cccc(C)c3)c2=S)CC1 22924596 PICZVVSCFFJQGX-UHFFFAOYSA-N 464.639 3.480 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C(=O)OCc2cc(=O)n3ccsc3n2)C(C)C)c1C 24203074 MZIGYCPITPAHRE-LJQANCHMSA-N 477.608 3.036 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113072 CYCWTBZPKGMFJT-JOCHJYFZSA-N 452.488 3.151 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 29869305 IYVUJOBSLLMTTN-UHFFFAOYSA-N 471.510 3.312 0 40 JGAB O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(-c2nnc3n2CCC3)c1 32752801 HTSNQEPBDZNFNR-UHFFFAOYSA-N 454.328 3.412 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c(C)c1 32996230 BCBFMXQLZOFXMO-UHFFFAOYSA-N 495.630 3.254 0 40 JGAB COCCN(CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1nc2ccccc2c(=O)[nH]1 35361564 XSNNWJQUCQPIPR-UHFFFAOYSA-N 491.617 3.387 0 40 JGAB O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(Br)cc1F 35430731 JFKQAABFAYBXQS-UHFFFAOYSA-N 477.309 3.077 0 40 JGAB CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c[nH]c2c1 36359033 ZEDMYTDJACBNQX-DEOSSOPVSA-N 478.549 3.435 0 40 JGAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccccc3Br)no2)C(=O)N1c1ccc(F)cc1 38486720 TWVUHXSUIPSQPF-CVEARBPZSA-N 471.246 3.132 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2c(F)cccc2Cl)Oc2ccccc21 38853375 HZCVFYDJILMXNZ-GOSISDBHSA-N 458.964 3.056 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)Oc2ccc(Cl)cc21 38854846 YZZOJCGLUXTTSD-HXUWFJFHSA-N 477.970 3.132 0 40 JGAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44871605 YKVVQXWVIBDITC-KRWDZBQOSA-N 450.004 3.407 0 40 JGAB O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCC[C@H](CN2CCCCC2)C1 62579900 VJRUCOZQWVANKB-MRXNPFEDSA-N 484.460 3.228 0 40 JGAB COc1ccc(C(=O)C2CCN(C(=O)c3nccnc3C(=O)NCc3ccc(F)cc3)CC2)cc1 62590098 YIFSSIPMNDBCPI-UHFFFAOYSA-N 476.508 3.289 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)nc(O)c2C1 67291347 PDQGWKJRNBZHLB-UHFFFAOYSA-N 496.589 3.497 0 40 JGAB CCC1(CC)NC(=O)N(CC(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)C1=O 71844025 CCKYUFVXUHSNKX-UHFFFAOYSA-N 459.497 3.172 0 40 JGAB Cc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C(=N)O)CC2)cc1 82055955 NGTDHSLPFZRYBX-OAQYLSRUSA-N 468.583 3.058 0 40 JGAB O=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CCN(Cc2cccc3cccnc23)CC1 89807988 VJZWDYNQJWYBMA-UHFFFAOYSA-N 484.647 3.429 0 40 JGAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 95351738 WLXNPHCOZGQBSR-CWRNSKLLSA-N 453.461 3.044 0 40 JGAB 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3.455 0 40 JGAB COc1cccc(OCCNC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c1 224568099 WGAYAJHWNFHPQH-UHFFFAOYSA-N 464.543 3.429 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 225195982 OCZLEINWIYSWPZ-FQEVSTJZSA-N 495.601 3.054 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225726183 JKUVMRQRWDFVCN-JOCHJYFZSA-N 459.612 3.093 0 40 JGAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc2c34)CC1)NCCCc1ccccc1 244955877 GDBUHRVCDGHQCI-UHFFFAOYSA-N 456.590 3.167 0 40 JGAB CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 245231887 MAMIGLHSSPNZDL-MWNUKNEWSA-N 498.535 3.127 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3cc(F)ccc3F)CC2)CC1 257219427 DGTAJVAAXSIHBK-UHFFFAOYSA-N 471.548 3.430 0 40 JGAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260836886 BAENFRNBGJEPNZ-HZPDHXFCSA-N 451.539 3.077 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408595056 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496.633 3.467 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5c(F)cccc5F)CC4)nc32)c1 1324511 ZLIPYEMNDVAFPA-UHFFFAOYSA-N 478.503 3.478 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 2454476 WKYRGINHWHAMES-FXKZBUDASA-N 455.436 3.445 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2ccc3c(O[C@@H](C)C(=O)OCC)cccc3c2=O)cc1 2712342 MWHMIXNNRKMZFN-INIZCTEOSA-N 466.490 3.147 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)N3CCc4ccccc43)[nH]c(=O)c2c1C 3448539 XOWDDNOXFLGDCA-CQSZACIVSA-N 457.577 3.356 0 40 JGAB CSCO[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 4565885 HMIWNGRPJSPZNL-IPJQNIFZSA-N 459.564 3.253 0 40 JGAB CCc1ccccc1-n1c(SCC(=O)N(C)Cc2cccs2)nnc1N1CCOCC1 8718899 VDWCLCSCNCISIT-UHFFFAOYSA-N 457.625 3.479 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2ccccc2C)c1 8724749 GKHXPCHISASLCC-UHFFFAOYSA-N 474.612 3.040 0 40 JGAB COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 8745021 UMNBRXYLWGNLOX-JLHYYAGUSA-N 481.574 3.129 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCCCCC1 8755067 IJXSJDKUJWLGRF-UHFFFAOYSA-N 455.602 3.089 0 40 JGAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1 8897206 PQQUJRUBNAPDKF-UHFFFAOYSA-N 498.502 3.437 0 40 JGAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 9075850 RMGGVRKIYNZARK-BDTNDASRSA-N 460.442 3.150 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccccc4C)nn23)cc1 9116750 DLRSVJSHRLNJJX-UHFFFAOYSA-N 469.592 3.255 0 40 JGAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1 9119809 JHNREPFTSPRCDL-LFIBNONCSA-N 475.586 3.034 0 40 JGAB CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2s1 9159353 OYTJEKQCWTUXSN-UHFFFAOYSA-N 478.603 3.462 0 40 JGAB Cc1ccc(NC(=O)CNc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 9254970 IMWMEDFFIVEAEE-UHFFFAOYSA-N 458.367 3.373 0 40 JGAB O=C(Nc1cccc2ncccc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9257342 PLLXRUQVVARBNY-UHFFFAOYSA-N 467.547 3.436 0 40 JGAB CCn1c(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)nnc1N1CCOCC1 9549128 MAXRIRSAAUMCCF-UHFFFAOYSA-N 453.528 3.440 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1ccc(-n2cncn2)cc1 9575438 KIMNUTSMCBMUKT-MRXNPFEDSA-N 467.576 3.298 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccccc1Cl 9761713 MUGFABPFQKKORY-UHFFFAOYSA-N 469.302 3.484 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)NC3CC3)o2)c(OC)c1 9778743 PZNAAGVLDOINPX-UHFFFAOYSA-N 454.508 3.377 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)C1=O 9816244 XOHIKQITATVWQX-HSZRJFAPSA-N 497.602 3.304 0 40 JGAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851751 IOHOCLZUXCPVHJ-UHFFFAOYSA-N 467.455 3.251 0 40 JGAB C[C@@H]1C(=O)Nc2ccc(-c3csc(Cn4c(CN5CCOCC5)nc5ccccc5c4=O)n3)cc21 9910384 RYNLDLYISVIXFD-INIZCTEOSA-N 487.585 3.456 0 40 JGAB Cc1ccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973860 SGAIMVJYZMGBFZ-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 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COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NC3CCCCC3)c2=O)c(OC)c1 20151680 FWIBIZXVKLATFY-UHFFFAOYSA-N 471.579 3.297 0 40 JGAB COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 22278470 WZRDYSYTMXABRU-UHFFFAOYSA-N 483.546 3.496 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1cccc(F)c1 22785242 XKFJNDBFNCQOHU-RUZDIDTESA-N 484.572 3.488 0 40 JGAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 22828559 ZIVWYPLNJKFFGX-UHFFFAOYSA-N 474.517 3.261 0 40 JGAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22912983 IVCMVYPAQAJWLC-SSEXGKCCSA-N 496.611 3.387 0 40 JGAB O=c1c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(=O)n1C[C@@H]1CCCO1 23126712 JPOYZGZMIXLREB-INIZCTEOSA-N 472.423 3.459 0 40 JGAB Cc1c(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C 24767907 OAGQZBDLCJWDSU-UHFFFAOYSA-N 469.545 3.465 0 40 JGAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 24881425 LOQSLJYECRLCQC-FQEVSTJZSA-N 458.971 3.342 0 40 JGAB N#CNc1cc(NC(=S)Nc2ccc(OC(F)F)cc2)cc(S(=O)(=O)N2CCOCC2)c1 27232088 PIMOOGVYRGSRHK-UHFFFAOYSA-N 483.522 3.011 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)Cc3ccccc3)c2)CC1 33005427 KFYWLKBSBIZQDF-UHFFFAOYSA-N 450.004 3.329 0 40 JGAB Cn1c(SCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)nc2ccccc21 33527852 YQWJETQEQCAMLI-YBFXNURJSA-N 496.570 3.247 0 40 JGAB COc1ccccc1N1CCN2c3ccccc3C[C@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2C1 36056362 YMTIQFMEWFUSFL-RBJSKKJNSA-N 482.540 3.216 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1Cc1ccc(F)cc1)OCO3 57643352 WXNHMZDJSHGIIT-UHFFFAOYSA-N 488.479 3.226 0 40 JGAB O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)Nc1cccc(CN2CCSCC2)c1 58434477 KFLGODCXFKGTAK-UHFFFAOYSA-N 469.636 3.094 0 40 JGAB COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]21 58576048 FEMTVABTBAWCEK-YTBAPPOLSA-N 462.539 3.273 0 40 JGAB biogenic,in-vitro CCCCOC(=O)c1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)cc1 67336813 UROVIJXQFSORBI-UHFFFAOYSA-N 468.485 3.338 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H]1C[C@@H]2CC[C@@H]1C2 100344446 HKLKKTMYWLRHGO-JXXFODFXSA-N 460.527 3.097 0 40 JGAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@]3(C)C[C@@H]1CC(C)(C)C3)C2=O 103115353 WRYZCGJOJNHAPK-USAPXKEJSA-N 461.603 3.094 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222472811 ILFCMKYETGPVIZ-QHCPKHFHSA-N 473.639 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222516713 QFOPHKUQSGMTDO-WMZHIEFXSA-N 489.638 3.183 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223059760 CSBKXWIDVUPVGR-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 223106390 RSYWXHQTVVEJLM-NRFANRHFSA-N 487.666 3.444 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224282860 AKMHXJPPIVOPJV-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225144575 DRMDBBDKVUZBHW-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3cc(F)ccc3OC)cc2)CC1 226069942 IMXNDBDQNHCSTQ-UHFFFAOYSA-N 478.542 3.078 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCN2C(=O)NC(C)(C)C2=O)n1 257320137 VVNFJFRSRZJQKJ-LJQANCHMSA-N 482.560 3.123 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 260917550 DTRBIZGKSVIWLJ-KUHUBIRLSA-N 473.016 3.166 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)c1 408612095 YIBVSBRIQKJHAS-UHFFFAOYSA-N 456.476 3.242 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C(C)C)cc2)cc1 408629746 HFIMBYWGBHASNS-UHFFFAOYSA-N 473.639 3.152 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)c1 408645835 MONDKLYACUZXGF-UHFFFAOYSA-N 476.334 3.356 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408656077 IIYCCVYTXRTFFB-VFNZAUBDSA-N 498.576 3.037 0 40 JGAB COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 409018657 OAFJFURCCXGMFQ-LZYBPNLTSA-N 474.311 3.306 0 40 JGAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 409144059 XIRJIAHFTYKVSY-QPAVJXABSA-N 487.814 3.014 0 40 JGAB O=C(CN1C(=O)N/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O)Nc1ccccc1F 409208157 BKQMNJADUICRDF-VGOFMYFVSA-N 468.666 3.479 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1 409253021 AJIWEXDZESJGNF-UHFFFAOYSA-N 454.932 3.063 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c(C)c1 575424044 JUZVMZDJSPGVND-DQEYMECFSA-N 498.670 3.450 0 40 JGAB COc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OCCn1cnnc1 585271789 OLPAODNMKHXBEZ-RUZDIDTESA-N 470.545 3.301 0 40 JGAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCN([C@H](C(N)=O)c4ccccc4)CC3)c12 591119629 FVYSPZYXUAFXTD-QHCPKHFHSA-N 473.508 3.322 0 40 JGAB COC1=NC(N)=C(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 701948 IYWYXEAPLCILFE-UNMCSNQZSA-N 482.583 3.273 0 40 JGAB COc1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 1390662 KGYBBMBSFNZUCX-UHFFFAOYSA-N 471.497 3.296 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2160785 VOKULIPOWQVFNM-NRFANRHFSA-N 478.501 3.432 0 40 JGAB biogenic COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c(OC)c1 2723512 AFLTXIGCQLIWDI-UHFFFAOYSA-N 472.523 3.181 0 40 JGAB CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1O 3240975 VWSKPCSBTMNNOX-UHFFFAOYSA-N 498.557 3.407 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC[C@@H]1CCCO1 3308661 NBUSPYBKCPRNIN-FDMDGMSGSA-N 452.338 3.398 0 40 JGAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3521913 DUYWAOUOHBBYOG-OAHLLOKOSA-N 467.547 3.335 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1)OCO3 6445103 BUMGLQWOUIBLEI-UHFFFAOYSA-N 467.478 3.182 0 40 JGAB C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]1(/C=C/c1ccccc1)C(=O)NC1CCCC1 8685808 WDLQCKPKDLLNOC-PMUCJOKSSA-N 481.618 3.431 0 40 JGAB Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Br)cc1 8706570 RFMKBUQNHHBGGP-UHFFFAOYSA-N 499.413 3.004 0 40 JGAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)NC2CC2)cc1 8879224 OVHYSAAUXJTIRS-DEOSSOPVSA-N 453.539 3.038 0 40 JGAB biogenic COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 8952470 SYVGNPVBGMUUOZ-NQIIRXRSSA-N 461.628 3.478 0 40 JGAB biogenic CC1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)C1=O 9223421 SFHTVRRWDJOKJO-UHFFFAOYSA-N 485.349 3.063 0 40 JGAB CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 9224668 DNVLHRDPUSBDMH-UHFFFAOYSA-N 492.579 3.027 0 40 JGAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9245080 PEOPZYIGWQOGCK-UHFFFAOYSA-N 496.570 3.338 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)c1 9302406 VLCUFKNJHRDODU-UHFFFAOYSA-N 451.552 3.076 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 9314933 DIGVYHZAFWINPW-JOCHJYFZSA-N 495.601 3.128 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9378515 OAVDIEOORJSPAK-OAQYLSRUSA-N 497.573 3.419 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nc4nc(C)cc(C)n4n3)ccc2C)cc1 9493493 CEBHTFRGVYXMGN-UHFFFAOYSA-N 466.523 3.111 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccc(Cl)cc3)o2)cc1 9518687 WWVIHIAUROIBGM-UHFFFAOYSA-N 466.972 3.196 0 40 JGAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)CCCC2 9578974 CXHUUDMAJQMTSZ-OAHLLOKOSA-N 450.568 3.311 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(-n4cnnn4)cc3)[C@@H](c3ccco3)C2)cc1 9589211 DVCSFOYPQKEYHP-OAQYLSRUSA-N 456.462 3.098 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4)cc3)C2=O)cc1 9727969 AGHFOWXTZQVEOD-RUZDIDTESA-N 450.539 3.177 0 40 JGAB O=C(CSc1nnnn1-c1cccc(F)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9788838 DRPQZXZAYWDORA-UHFFFAOYSA-N 482.463 3.388 0 40 JGAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 9910378 LDXUDYNRYCVHBH-FOIQADDNSA-N 480.496 3.386 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(c3cccc(C)c3C)CC2)s1 9942501 ZVWAQBZJLKLHMO-UHFFFAOYSA-N 464.657 3.427 0 40 JGAB C[C@H](OC(=O)Cc1csc(COc2ccc(F)cc2)n1)C(=O)N1CC(=O)Nc2ccccc21 10756109 LQTDAWXABLHCFD-AWEZNQCLSA-N 469.494 3.321 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1c(F)cccc1Cl 11757712 ROAPBVCWKOBTLM-UHFFFAOYSA-N 498.001 3.245 0 40 JGAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 12523017 KWPJEJFZOACJLX-MBSDFSHPSA-N 498.649 3.446 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 12528438 VCNKKUIILSXGBG-LJQANCHMSA-N 483.874 3.424 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 12575980 BLPYZGSHRYKSCF-UHFFFAOYSA-N 466.581 3.132 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 12694673 GZJHYGPJWKEUIU-AZUAARDMSA-N 475.611 3.418 0 40 JGAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1 12714839 HUUHAOBLGLDYTO-IBGZPJMESA-N 485.566 3.151 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(I)cc1 12782085 UABQOWSVWVDGTQ-AWEZNQCLSA-N 464.350 3.294 0 40 JGAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12901212 RTIWKGYJDWIQBH-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)C1 13040611 PMIQQYSUWQGPPK-CALCHBBNSA-N 461.559 3.203 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCN(Cc2ccccc2)CC1 13096421 RKYXVWXOTRXPAV-UHFFFAOYSA-N 495.567 3.451 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SC[C@@H]1CCCO1 13116967 PZQSYRDFRPDVKC-SFHVURJKSA-N 462.593 3.231 0 40 JGAB O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 13148430 PGVYLGBLLNYRAV-UHFFFAOYSA-N 457.777 3.178 0 40 JGAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495478 QZHAPWWYUMDJSK-FUDKSRODSA-N 466.586 3.134 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OC)cc6)=NO[C@@H]45)[C@H]3C2=O)cc1 13691859 VKPTYGJAWYPTCK-OJMNFPMESA-N 460.486 3.047 0 40 JGAB Cn1ccnc1[C@H](NC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1 14402187 IROJSKFGFCCYHB-JOCHJYFZSA-N 483.569 3.064 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(OC)cc3OC)[C@H]42)cc1 14945297 MARLQCIXXTVJFL-LJRZUCCGSA-N 490.512 3.055 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(OC(F)F)cc1 15316929 URHFVDYSDCDNPM-UHFFFAOYSA-N 481.521 3.161 0 40 JGAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 15987298 FKVIXTHPPDJASZ-VDNWNZSNSA-N 454.324 3.030 0 40 JGAB O=C(NCc1ccco1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 16843439 XJVUZTDBLRVPFD-UHFFFAOYSA-N 465.984 3.435 0 40 JGAB CC(C)NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 17113431 RTDPLKQYFCJOCG-UHFFFAOYSA-N 464.897 3.303 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)CC1 19427069 KMWOXPMHYKWRHP-JOCHJYFZSA-N 474.579 3.288 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 20765649 UZNDFYMJFCNXED-NRFANRHFSA-N 478.998 3.031 0 40 JGAB O=C(c1ccccc1)[C@H](CC[C@H](CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1 20791131 CVOBZFLICCGWKJ-CLJLJLNGSA-N 464.606 3.429 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1Cl 21023986 DQWZSQYZHSGIRT-UHFFFAOYSA-N 457.849 3.006 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)n(-c2ccccc2)n1 21453054 KXUTXLBJDPIPJH-UHFFFAOYSA-N 484.578 3.020 0 40 JGAB COc1ccc(-c2nnc(CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)o2)cc1 23935540 SQUFYDQJDUZSFP-FQEVSTJZSA-N 457.284 3.475 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)s1 25480599 OKLBLSWEEDDGQW-IBGZPJMESA-N 461.609 3.087 0 40 JGAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2ccco2)cc1 32906801 NRFGMCBALLRUMV-UHFFFAOYSA-N 453.442 3.358 0 40 JGAB Cc1ccc(CSCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 32985918 OMEQDMQSIZUWPD-UHFFFAOYSA-N 466.607 3.398 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1Cl 32995926 NJRBJRBVNNNVLF-QGZVFWFLSA-N 463.987 3.358 0 40 JGAB Cc1c(NC(=O)/C(=C\c2cccs2)n2nnnc2-c2ccccc2)cccc1-n1cnnn1 33489275 ODEAHWVZFGPWNF-DEDYPNTBSA-N 455.507 3.323 0 40 JGAB Cc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 33936729 BPQXANXMTQKDNI-RDGATRHJSA-N 470.577 3.458 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)s2)cs1 35414252 PHBMMZOSKZUBML-UHFFFAOYSA-N 476.649 3.046 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)c1 36080479 DWKQKBOKOZJPEB-UHFFFAOYSA-N 450.900 3.082 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399278 UWRCZGZDWUDUDY-INIZCTEOSA-N 481.896 3.408 0 40 JGAB C[C@]1(O)[C@@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 44830387 ZPFLNAMPENZJSE-IKAXQFJBSA-N 476.481 3.402 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3F)c2=O)c1 57426856 CNNLMRWWTDQQMS-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB O=C(N[C@H](Cc1ccccc1)CN1CCCCC1)c1cccc(S(=O)(=O)NCC2CC2)c1 58314986 LJFDMRDBWDMCEM-HSZRJFAPSA-N 455.624 3.202 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)c1 95346192 ULJJPJQUJPEHNW-DVWBAYGPSA-N 454.910 3.192 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 96544242 GDZRLHBMJAMKBU-KNGGAZFVSA-N 481.549 3.069 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1cncc(Br)c1 96544264 VXTXMWLYWZAHJH-VIZOYTHASA-N 450.289 3.450 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccccc3C)C2=O)cc(OC)c1OC 97994267 JDYUQFDNAYGYHR-DEDYPNTBSA-N 470.547 3.416 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2ccccc21 100876321 VMICJJBZXVUFCN-IZHYLOQSSA-N 495.582 3.442 0 40 JGAB COCCN(CC(=O)Nc1cccc(C)c1C)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O 103006846 URRKALOUEPGFQB-OAQYLSRUSA-N 457.958 3.484 0 40 JGAB CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc2c1N=S=N2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 103125776 FENWIXCPEGLSKT-JKIFEVAISA-N 456.524 3.261 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@H](CC(C)C)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1 135716543 RSUILQLJNBJVGZ-DWLFOUALSA-N 494.592 3.207 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 224088649 NITPHODGJRJJQW-OAQYLSRUSA-N 487.666 3.391 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224110722 CMNHNTLFLRKQNS-NRFANRHFSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224373540 FZTJDTDUPSFALV-QFIPXVFZSA-N 477.602 3.098 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224789490 BSDOZKFPRNDSMO-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224857874 CBXAIJGIFGROGF-GOSISDBHSA-N 477.602 3.098 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2 224933310 VDLSSFHHJDAFRP-UHFFFAOYSA-N 459.568 3.243 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)cc(Cl)c1 224987706 OQUXYMKSTRWSTL-UHFFFAOYSA-N 458.367 3.235 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225118435 ZBZYUEMSOKIRGI-NRFANRHFSA-N 489.638 3.103 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)ccc1Cl 225282099 BMTTWRRVMXUVIG-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1OC 225307884 KBKLLKOYZWKSSD-FGZHOGPDSA-N 451.552 3.191 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 225307936 KKVKOYJMYVCQTH-INIZCTEOSA-N 462.578 3.245 0 40 JGAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225450108 VFBYYSULETXVDH-FGZHOGPDSA-N 485.635 3.387 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCSCc3ccccc3F)s2)cc1 225745483 YXDGMILQZVSVHG-UHFFFAOYSA-N 466.585 3.450 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 225923347 SEZYFYHCTNPHSI-HSZRJFAPSA-N 455.624 3.049 0 40 JGAB COc1ncccc1C(=O)N(C)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257282174 OSRLMXWSXLSMGE-XOTQVGNESA-N 454.567 3.160 0 40 JGAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408640097 AHTDXPSEFXUAIF-KLDKWKSESA-N 464.905 3.396 0 40 JGAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(OC)cc2OC)CC1=O 408653783 FUCHIQWZQTVPSY-GOSISDBHSA-N 454.523 3.363 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)cc1 408653791 FVSGFRIHZROBTR-SFHVURJKSA-N 468.506 3.187 0 40 JGAB Cc1ccc(-c2nnc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)o2)cc1 408714359 PDJMZASZXLGADF-UHFFFAOYSA-N 493.383 3.087 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 409019949 YIOJXDTVYMHMHY-KZVLXBEFSA-N 492.597 3.212 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 409053749 HOKYZPCHABDLLO-UHFFFAOYSA-N 476.570 3.127 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OC)c1OC 409356454 GPASBLVOPCSDSH-UDWIEESQSA-N 468.531 3.334 0 40 JGAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2NS(C)(=O)=O)n[nH]1 591367253 NDXVYPKCEBZACX-UHFFFAOYSA-N 456.450 3.070 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886281 RNDOOELKQZAQGU-PGRDOPGGSA-N 498.609 3.111 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3cccc(C)c3)n2)cc1 1372819 OYUFQCAEVFCFFJ-UHFFFAOYSA-N 472.505 3.313 0 40 JGAB CC(=O)Oc1ccc2cc(-c3cc(=O)oc4c(OC(C)=O)c(OC(C)=O)ccc34)c(=O)oc2c1 2109056 DWOQYRABQMVGKY-UHFFFAOYSA-N 464.382 3.342 0 40 JGAB biogenic CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2130350 OTNUSLLCPRSWQE-YEJXKQKISA-N 464.474 3.122 0 40 JGAB biogenic COc1cc(/C=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)cc(Br)c1OC(C)=O 2387623 XPLYXNJZFGJQHV-YVLHZVERSA-N 486.347 3.371 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 3320133 AVGKRIZTEHYTHE-GOSISDBHSA-N 452.532 3.199 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)c3ccccc3C1=O)CC2 3387313 RUWPRAVATCWOKY-RUZDIDTESA-N 456.498 3.474 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3430241 AUKKYACLJHFZDR-UHFFFAOYSA-N 498.630 3.200 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)[C@H]1CCCC[C@H]1C(=O)O 6156117 ZWZWWTXFTWHBBX-DLBZAZTESA-N 454.508 3.260 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc2-c2ccc(C)cc2)cc1 8692999 HWDZSGPSTLYIQY-LJQANCHMSA-N 468.604 3.218 0 40 JGAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)n1 8868080 QCOQUVNRCGXDNT-UHFFFAOYSA-N 473.964 3.459 0 40 JGAB C[C@@H]1Cc2cc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)ccc2N1S(C)(=O)=O 9390346 NGRQDXDAIRPEQD-CYBMUJFWSA-N 450.944 3.142 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2SCc2c(C)noc2C)NC(=O)N[C@H]1C 9465685 TZJYZBALJFIYAM-ZDUSSCGKSA-N 459.524 3.259 0 40 JGAB COc1cc(OC)cc(C(=O)NCCc2csc3nc(-c4ccc(OC)c(OC)c4)nn23)c1 9568906 GQANQNBRBBYXFL-UHFFFAOYSA-N 468.535 3.465 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cccc(Cl)c1 9724058 VSSBRFZDFKWDIT-LFVRLGFBSA-N 457.914 3.146 0 40 JGAB COc1ccc(N2CCN(CCCNC(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)CC2)cc1 9919402 XEDGPLVYHVZTBX-UHFFFAOYSA-N 453.543 3.120 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9950952 PONUTSSXTMZGQB-UHFFFAOYSA-N 454.530 3.495 0 40 JGAB Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1NS(=O)(=O)c1ccccc1 10315028 WGVDAOJEMSNLNU-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB CC(C)c1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c2ccccc2)cc1 11328918 UOALDQKKXAUMFQ-WMJZSHNHSA-N 464.609 3.142 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)c(OC)c1 11584537 XLKCFGIMCCLVOF-IBGZPJMESA-N 460.552 3.130 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)N1CCN(c2ccc(F)cc2)CC1 12415702 CJMSMMHVEYAMPR-UHFFFAOYSA-N 493.608 3.321 0 40 JGAB COC(=O)c1cccc(NCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 12523468 QNCHIMMZIGNCBT-UHFFFAOYSA-N 459.568 3.397 0 40 JGAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1OC 12552101 RKPJGQRBMUEXOO-UHFFFAOYSA-N 456.476 3.486 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 12714555 CTBSWLOTQUKUIK-HXUWFJFHSA-N 481.578 3.481 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)C(=O)CCC(=O)c1ccc(I)cc1 12917562 DRISIYDIBNTQIR-UHFFFAOYSA-N 468.266 3.490 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13120898 IGIZTIKOTLRDHS-LJQANCHMSA-N 497.573 3.484 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1S(=O)(=O)N1CCCCC1 13149177 KFTVOCCKHVYREN-UHFFFAOYSA-N 452.479 3.243 0 40 JGAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)cc3N2)cc1 13387910 ONWNEDODHXKQRL-PKOBYXMFSA-N 451.493 3.304 0 40 JGAB COCCn1nnnc1[C@H](c1ccc(Cl)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496422 NRLVOMIXICSYLX-FQEVSTJZSA-N 470.002 3.494 0 40 JGAB COc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501573 ZLVQLEJWMKZRFY-UHFFFAOYSA-N 466.563 3.263 0 40 JGAB COc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)c1 13607025 ZPGSZFQSYUMGBC-UHFFFAOYSA-N 496.520 3.040 0 40 JGAB CC(C)n1nccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 15088566 KAKRYXFRAPTIJI-QZTJIDSGSA-N 456.543 3.428 0 40 JGAB COc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1OC 16047818 UREGNOJZFBSXGF-UHFFFAOYSA-N 489.531 3.369 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H]1CCSc2ccc(Cl)cc21 16709879 WZMQJRQHHIEHLB-SFHVURJKSA-N 483.011 3.336 0 40 JGAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)ccc1O 18165073 LQRXVRDYPFEJOP-JZXOWHBKSA-N 454.529 3.255 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19221836 OQNLPPOBHFPRLO-XMMPIXPASA-N 471.609 3.485 0 40 JGAB Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 19957116 UXFNGDWBFRFPIN-UHFFFAOYSA-N 453.568 3.238 0 40 JGAB COc1ccc2c(CC(=O)O[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)coc2c1 20974155 VXENSZRALMSKEB-MRXNPFEDSA-N 463.490 3.352 0 40 JGAB CCN(CC(=O)Nc1cc(Cl)ccc1C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 21579766 CKYIWLYEJLWKMU-UHFFFAOYSA-N 466.003 3.130 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 21673317 QANPGGIWHCEVKV-UHFFFAOYSA-N 489.912 3.327 0 40 JGAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccccc5C)CC4)nc3s2)c1 21884524 WNPWNWGSNGNLFO-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3cc(Br)ccc3O)CC2)c(OC)c1OC 22019244 GSKOMGOYEWDJTQ-UHFFFAOYSA-N 465.344 3.139 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccccc2Cl)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697633 GZVBDCYYROHAGV-NRFANRHFSA-N 463.962 3.026 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 22997724 YEZGMKPFBOTNRV-FQEVSTJZSA-N 457.527 3.331 0 40 JGAB CCn1c(-c2ccc(OC)cc2)nn(CN2CCN(CC(=O)N3CCCCCC3)CC2)c1=S 23257159 MBNXLEMFDPJMSX-UHFFFAOYSA-N 472.659 3.087 0 40 JGAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)n(CC(=O)N4CCc5ccccc54)c(=O)c23)C1 23908685 XRNNFARZZPURNI-QGZVFWFLSA-N 478.618 3.004 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CN4CCN(C(=O)c5cccs5)CC4)C3=O)ccc2c1 23955939 IUSPECJUWDLGKY-RUZDIDTESA-N 478.574 3.092 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1ccccc1CN1CCOCC1 23956229 LFEBSVFGYLCCMI-UHFFFAOYSA-N 497.592 3.318 0 40 JGAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C)Cc2cccc(OC)c2OC)C1=O 24984180 UJITVNAWPHTSOJ-QHCPKHFHSA-N 459.930 3.173 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25107025 WDGYEMBXRODVQF-HXOBKFHXSA-N 495.027 3.354 0 40 JGAB O=C(NC1CCN(CN2C(=O)NC3(CCC(c4ccccc4)CC3)C2=O)CC1)c1ccccc1 26553968 SMAANHGMRJMAKA-UHFFFAOYSA-N 460.578 3.487 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccccc1 28466736 BYBPTGAVQPQPDI-DYXWJJEUSA-N 452.429 3.474 0 40 JGAB CNC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)c1 32745194 LNIMCBYNYMCMFA-UHFFFAOYSA-N 474.542 3.485 0 40 JGAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2c1 32911280 KEBSTVRQQPLZOI-UHFFFAOYSA-N 478.596 3.389 0 40 JGAB O=S(=O)(NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2 56946356 CKRYEHHWRCYSHY-NRFANRHFSA-N 487.553 3.032 0 40 JGAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 57428200 TYZJAVNOOXHJDV-UHFFFAOYSA-N 463.515 3.257 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2)cc1[C@@]1(C)NC(=O)NC1=O 62566704 XRLGJTCHXGLGQE-RUZDIDTESA-N 479.558 3.188 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204961 PBKOOHDBSXQTMZ-DEOSSOPVSA-N 482.556 3.218 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc(OC)c1OC 67218635 JSPZWGSCMIMURI-UHFFFAOYSA-N 499.520 3.326 0 40 JGAB CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(C)cc3Br)c(=O)c2=O)cc1 67256151 KHOWMPZXBLBCMW-UHFFFAOYSA-N 458.312 3.108 0 40 JGAB O=C(O)[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccccc1Br 71980647 RIWGPCQYAXODQH-LJQANCHMSA-N 459.340 3.367 0 40 JGAB CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn12 96156801 DUDBMAHHYHDWQR-JOCHJYFZSA-N 450.562 3.276 0 40 JGAB CCOc1ccc(NC(=O)CN2CCN(c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)CC2)cc1 96288448 KSIIZXZFYJRNBN-UHFFFAOYSA-N 489.502 3.055 0 40 JGAB COCCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc(OC)ccc21 100292643 FBSGRIAZHLOAGV-IZHYLOQSSA-N 485.631 3.498 0 40 JGAB Cc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4F)[C@H]4C=C[C@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1 100431513 ALTVGHAJKGIILS-OFRDVNMMSA-N 491.563 3.338 0 40 JGAB O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 146243420 XNTDXEVKPQUSSA-YBXDKENTSA-N 460.438 3.220 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222426638 WKCCSELPQZVTME-HSZRJFAPSA-N 473.639 3.401 0 40 JGAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222671135 UXEOJNNCEREUFP-GFCCVEGCSA-N 459.351 3.408 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223623272 PRAXNJWYRAARSL-IBGZPJMESA-N 477.602 3.234 0 40 JGAB O=C(NCc1cccc(CN2CCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224628049 ABOXDXZYYIPMBY-QFIPXVFZSA-N 462.015 3.405 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(OC)cc(OC)c1 225462448 BJLIBCGSAYDJOL-CQSZACIVSA-N 465.344 3.008 0 40 JGAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 225499336 HATNNKJSHQDLAX-UHFFFAOYSA-N 460.596 3.244 0 40 JGAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 226062969 ZERMUZQSGASRIE-UHFFFAOYSA-N 461.367 3.089 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 229923799 SQQMWRCMDHIMKY-CBUXHAPBSA-N 486.524 3.222 0 40 JGAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccc(N4CCCCC4)cc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257209733 BRRGXGWZNQGHDU-CMYDWJSCSA-N 489.664 3.499 0 40 JGAB Cc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)n1 257298030 RJVAPZURENZHPF-UHFFFAOYSA-N 489.016 3.090 0 40 JGAB C[C@@]1(C(=O)N2CCOC[C@@]3(C2)CN(c2ccccc2)C(=O)O3)CC(c2ccccc2Cl)=NO1 257341120 ZIWYQAGGBDIUMY-BJKOFHAPSA-N 469.925 3.478 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 260909062 QHXIFOBGILOEOY-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(NC(C)=O)c2)c(Cl)c1 408623829 PYFNOIIBYYSSMC-UHFFFAOYSA-N 453.948 3.394 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC 409024874 YOPOIRHSEIJHPA-WVWKGNOCSA-N 498.988 3.469 0 40 JGAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 409070467 YBDFBQWINWULRM-LZYBPNLTSA-N 493.285 3.242 0 40 JGAB COc1cc(CN(C)C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCC(C)CC1 585272493 LUIIQZIMCUXDMG-MHZLTWQESA-N 483.657 3.059 0 40 JGAB Cc1nc(Nc2nccnc2[C@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)sc1C 585291382 BXUBVCFDHFGWAF-BLGFXRMMSA-N 451.600 4.063 0 40 JGAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCCn3ccnc3C)ccc21 643584224 YBGBHQGVLCRMOK-UHFFFAOYSA-N 455.603 3.045 0 40 JGAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)COc2ccccc2)n1 1372771 SJGOOCWZBFZJDD-UHFFFAOYSA-N 458.478 3.005 0 40 JGAB CN(CCNC(=O)c1ccc(C(=O)NCCN(C)Cc2ccccc2)cc1)Cc1ccccc1 4428201 FUSOZFOKXYRTNU-UHFFFAOYSA-N 458.606 3.410 0 40 JGAB Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 8635446 MIQSZKHHEQXSOY-DWLFOUALSA-N 454.571 3.383 0 40 JGAB biogenic,in-vitro CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1 8862025 FZQXBVCJOAQFPV-UHFFFAOYSA-N 494.602 3.433 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)CSCc2c(C)noc2C)c1 8883875 HCOIKPNSQXGHLZ-UHFFFAOYSA-N 483.612 3.045 0 40 JGAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccnc1 8886744 FUEJURUENAGVEU-WMZOPIPTSA-N 497.625 3.469 0 40 JGAB CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl 9108750 XPYLZHJDUMYWTO-UHFFFAOYSA-N 458.349 3.425 0 40 JGAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9108795 KEWYXRIJPFJMCE-UHFFFAOYSA-N 459.550 3.470 0 40 JGAB CCc1cccc(C)c1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 9283650 NNXTZFDSZACANB-UHFFFAOYSA-N 472.485 3.427 0 40 JGAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1 9311214 HFSXIGCBSZXYDL-UHFFFAOYSA-N 450.539 3.422 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3N)cc2)cc1 9507359 XDOCVSHSMZDRMJ-UHFFFAOYSA-N 489.561 3.436 0 40 JGAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9578571 SBZPALBMYITYQW-RYRKJORJSA-N 468.579 3.372 0 40 JGAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9585753 DKSCZNHRVMEVOT-UHFFFAOYSA-N 481.983 3.331 0 40 JGAB O=C(OCCOc1ccc(Br)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9958185 JJARZZJNBNXION-UHFFFAOYSA-N 493.379 3.232 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)COc1cc(C)cc(C)c1 10318444 DZAIKCSAFHABEI-UHFFFAOYSA-N 486.565 3.498 0 40 JGAB COc1cc2cc(C(=O)NCC(=O)Nc3nc4ccccc4s3)n(C)c2c(OC)c1OC 12325058 FUPALMYNRQTPIC-UHFFFAOYSA-N 454.508 3.182 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCN(C)C)c4c3CCCC4)sc2c1 12360930 WOLBFUYTZZTXJC-UHFFFAOYSA-N 457.625 3.333 0 40 JGAB COc1ccc(OC)c([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 12361732 OVPYQJUHPBAXGO-QHCPKHFHSA-N 455.536 3.258 0 40 JGAB CCCNC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c2ccccc2O1 12561213 BLNANZZEOXQJMZ-VWLOTQADSA-N 486.572 3.349 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)CC2)c1C 12611687 QLRMLSVGMYWMPF-BGYRXZFFSA-N 493.714 3.325 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12632595 ORTROPKFHQKPOD-DEOSSOPVSA-N 497.592 3.266 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)CC2)cc1 12776735 NLEPWVVYIZXSJB-MRXNPFEDSA-N 481.412 3.494 0 40 JGAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1 12914047 TZDQQQCTQHNHSN-UHFFFAOYSA-N 457.361 3.484 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1Cl 12926899 TYBJLMVOVSSLHJ-QGZVFWFLSA-N 450.944 3.339 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)C(=O)OC 13015474 LKKAMFJSKWOHLH-FZKQIMNGSA-N 459.593 3.458 0 40 JGAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 13059319 KREGMQWLLWDWAM-OAHLLOKOSA-N 460.511 3.111 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(F)cc2)cc1 13671396 HTIQDLIRPIOUAX-UHFFFAOYSA-N 477.602 3.412 0 40 JGAB Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 13958437 JNLOUEDBEDFSTD-UHFFFAOYSA-N 460.625 3.454 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cc(OC)cc(OC)c1 14137156 FSLBGCVURMEBMT-UHFFFAOYSA-N 456.524 3.500 0 40 JGAB COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc(OC)c1OC 16046400 AMNSMYZPZUEEFN-UHFFFAOYSA-N 450.557 3.313 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 16682347 CWDTVUUBRSOUGO-SQWSFHKJSA-N 482.945 3.150 0 40 JGAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC 20007483 UDRUABMZTAAVDV-OAQYLSRUSA-N 498.601 3.227 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 20416456 URSQMGKBFQJDSQ-HOTGVXAUSA-N 483.635 3.285 0 40 JGAB COc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21555136 GVPQABSBQJNVOC-SFHVURJKSA-N 467.591 3.491 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1OC 22917935 PENWZWSBTPUYKY-UHFFFAOYSA-N 489.620 3.410 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997471 MWWCZUYURUTEGM-IBGZPJMESA-N 457.527 3.331 0 40 JGAB O=C(COC(=O)[C@H]1CCCC[C@H]1c1nc2ccccc2s1)NN1C(=O)NC2(CCCCC2)C1=O 23990222 SWMNINJRMXGXCL-CVEARBPZSA-N 484.578 3.399 0 40 JGAB O=C1CN(C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c2ccccc2N1 24613678 YNEUYUHIQJKJAM-UHFFFAOYSA-N 465.934 3.006 0 40 JGAB O=C(NCc1ccnc(N2CCOCC2)c1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25290836 VQKLCYYZZVBLRU-JOCHJYFZSA-N 458.562 3.240 0 40 JGAB NC(=O)N[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1F 32796289 CWWRAENYJAVHMK-SFHVURJKSA-N 467.328 3.217 0 40 JGAB O=C(CN1C(=O)C(=O)N(C2CC2)C1=O)Nc1cc(-c2ccc3c(c2)CCCC3)nn1-c1ccccc1 32810077 MLKJCFXKXIPNST-UHFFFAOYSA-N 483.528 3.310 0 40 JGAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32895985 SBBYULFICQFUTB-IBGZPJMESA-N 491.057 3.440 0 40 JGAB COC(=O)c1ccoc1COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 32898766 RKEPXHKZSOLRJV-UHFFFAOYSA-N 475.441 3.229 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2)[C@@H]1Cc2ccccc2CN1 35485310 JKEUYSMJYKTNTJ-DQEYMECFSA-N 496.567 3.320 0 40 JGAB biogenic COc1ccc(CN2CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)c(OC)c1OC 36647698 NRNBSGYFRIZURE-UHFFFAOYSA-N 454.502 3.200 0 40 JGAB COc1ccc(C(=O)N[C@@H](C(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)C(C)C)cc1 40012269 YMGHKPXVESGBCX-HXUWFJFHSA-N 470.551 3.441 0 40 JGAB Cc1ccc([C@H](NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2)cc1 44847175 OVAXVVKOWQBGRK-XMMPIXPASA-N 452.532 3.396 0 40 JGAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)NCc1ccc(F)c(Cl)c1 57507141 HOWGUSLVTJLHGW-UHFFFAOYSA-N 453.952 3.124 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O 61943441 OSYPKBPIACDBKY-KHTISZTLSA-N 465.937 3.397 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 62274661 QBFYBFVENSAEPT-KBMIEXCESA-N 477.590 3.408 0 40 JGAB CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1sc2ncccc2c1N 64370102 VZORORODTPVWSM-UHFFFAOYSA-N 468.564 3.294 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 78922582 AWDRATDZQPNJFN-CFKWINJTSA-N 499.714 3.397 0 40 JGAB in-vitro COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1 100155430 WZMKFBMETYYVMA-UHFFFAOYSA-N 494.573 3.484 0 40 JGAB Cc1cc(C)nc(N2CCN([C@@H]3CC(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)CC2)n1 100205921 ABDJZRUSEMVHPE-QGZVFWFLSA-N 467.879 3.220 0 40 JGAB C[C@@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 100431182 TXMYXWWXHJQKGR-AHUIOXCRSA-N 486.572 3.214 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)NC(=O)N[C@H]1C 105031104 DQGZQYSGKQQYAC-KRWDZBQOSA-N 484.547 3.190 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OC(C)=O)c(Cl)c3)C2=O)o1 108063780 ZIUTWGPENIJOBX-AUWJEWJLSA-N 453.234 3.391 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223007409 AMLOVAFULJWCAS-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223476516 QLHHDZYFVAJSRH-HXUWFJFHSA-N 480.030 3.010 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223785908 LEZQTMNHBILMJG-SFHVURJKSA-N 477.602 3.269 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224152809 PROAOTYLAPXNBD-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224359216 QLLFBHKXLUNFCL-UHFFFAOYSA-N 472.941 3.355 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224545681 GDMRWZTZILWPPK-QHCPKHFHSA-N 473.639 3.195 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224679330 SRNDSCJUXLZFAY-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224792438 ZAOVTFXLAVLFOW-JOCHJYFZSA-N 462.015 3.405 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 225032463 CZAPJOMXXMSRLF-UHFFFAOYSA-N 460.364 3.312 0 40 JGAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225194135 IOAPXKOHVFJCJC-LBPRGKRZSA-N 482.971 3.198 0 40 JGAB O=C(C1CCN(Cc2ccc(Cl)cc2F)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 225585081 WOEFXKNZRLVBLR-UHFFFAOYSA-N 480.005 3.224 0 40 JGAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)Cn3ncc4ccccc4c3=O)C2)o1 257215248 CPGZCRGXTOTFQC-HXUWFJFHSA-N 458.518 3.390 0 40 JGAB CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257264419 LUHDPFYSYAVZFR-CPJSRVTESA-N 499.631 3.239 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260710255 CBRUHNWATGLJHH-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260759723 FQQGGICONBOMIP-LJQANCHMSA-N 489.638 3.102 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1c2ccccc2C[C@H]1C 260763882 INPHMEYZCNYPRE-JPYJTQIMSA-N 459.612 3.197 0 40 JGAB C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 260826430 AFBDWNIKQXNRLD-MZNJEOGPSA-N 480.542 3.292 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 408584111 LRGJDCCWEJMUMO-UHFFFAOYSA-N 467.547 3.483 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1 408629772 HRMUSLYNLOTYRY-UHFFFAOYSA-N 476.986 3.337 0 40 JGAB COc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O 409106421 NIEXHYOAXLFZBE-OVCLIPMQSA-N 460.284 3.003 0 40 JGAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 409331931 IKVJWCNFAHJNBB-UHFFFAOYSA-N 482.558 3.339 0 40 JGAB COc1ccc2[nH]cc(-c3csc(NC(=O)C[C@@H]4NC(=O)c5ccccc5NC4=O)n3)c2c1 604419040 OICWINOBYBFBGZ-SFHVURJKSA-N 461.503 3.379 0 40 JGAB COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)CCC2CCC2)Cc2ccccc21 643565598 KMIXAVPNSJZKRA-UHFFFAOYSA-N 471.642 3.460 0 40 JGAB COC(=O)[C@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@@]21C 1082884048 VWWBNOKRESJKKB-PBRCZBHNSA-N 462.539 3.149 0 40 JGAB biogenic CCCc1n[nH]c2c1[C@H](c1cccc(I)c1)C(C(=O)OCC)=C(N)O2 1066243 QVRHHAUDKNISPC-ZDUSSCGKSA-N 453.280 3.225 0 40 JGAB O=C(c1ccco1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 1359376 GHPXCSWOYHMIAM-UHFFFAOYSA-N 456.524 3.134 0 40 JGAB CCCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccs3)c(=O)n21 2348329 USVQNESAEIRHMI-LVSKKATPSA-N 484.599 3.267 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1 3289520 WDSJQWKEVSAACX-UHFFFAOYSA-N 486.521 3.133 0 40 JGAB COC(=O)c1ccc(CSc2nnc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)s2)cc1 3295412 CBHWDWXTHQKTGQ-HOTGVXAUSA-N 488.591 3.121 0 40 JGAB CN(C)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCCC3)n2-c2ccc(F)cc2)c1 3408420 FGGQNHZKRYGWID-UHFFFAOYSA-N 489.598 3.038 0 40 JGAB O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 4004915 KKXKUKPDPOSGEG-UHFFFAOYSA-N 483.613 3.247 0 40 JGAB CCn1c(SCC(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)nnc1-c1ccco1 8734328 ZTNKVKVWRLCCJE-HXUWFJFHSA-N 481.578 3.457 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)CC1 8897671 OENRUURQCDDHCZ-UHFFFAOYSA-N 483.590 3.136 0 40 JGAB CCCS(=O)(=O)Nc1ccc(N(CC)CC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 9130204 KXGQSTXJERAADI-UHFFFAOYSA-N 455.602 3.494 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc2C1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9136557 OIQKFQVWJZQKAC-UHFFFAOYSA-N 453.498 3.187 0 40 JGAB COc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9283331 MENOSIFTABHWTL-XBXARRHUSA-N 466.943 3.030 0 40 JGAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2NC(=O)/C=C/c2ccc(OC)cc2)CC1 9493151 KKDUOCKZPWFTBL-JLHYYAGUSA-N 494.544 3.306 0 40 JGAB O=C(c1ccccc1Oc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9544722 XGPLQFRRPZEMLV-UHFFFAOYSA-N 480.542 3.397 0 40 JGAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9586437 PBWBZIKWSDHPMZ-XLIONFOSSA-N 463.534 3.202 0 40 JGAB COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 9630851 HAVPEJIAUOCYBP-MDWZMJQESA-N 458.536 3.308 0 40 JGAB CC(C)(C)NC(=O)CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 9918363 CUWJPZJTIOMBSX-UHFFFAOYSA-N 458.367 3.439 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(C)cc1)c1ccc(C)cc12 9925803 DIHOJJAWFUXZRX-XMMPIXPASA-N 466.563 3.274 0 40 JGAB O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1ccc(S(=O)(=O)NC2CC2)cc1 10777185 ISUVWCZAWLGEOY-UHFFFAOYSA-N 456.564 3.140 0 40 JGAB Cc1cc(Br)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(Br)c1 11342728 GXANMAPKNMAQPB-UHFFFAOYSA-N 488.157 3.303 0 40 JGAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1 11904536 VQKCLQOXTLCXFQ-UHFFFAOYSA-N 456.545 3.149 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12497941 NAYVQKHVALSQQO-GIRPNKPCSA-N 478.545 3.318 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2ccc(C)c(C)c2)c1 12632773 UHGLETZOQAVMHY-UHFFFAOYSA-N 472.655 3.267 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12750145 BVXWWVKROZPXCL-JWQCQUIFSA-N 475.520 3.490 0 40 JGAB COc1ccc(Cl)cc1-c1n[nH]c(SCCN2C(=O)c3ccccc3S2(=O)=O)n1 12789668 LZASFFRYVCTDQW-UHFFFAOYSA-N 450.929 3.071 0 40 JGAB CN(C)C(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2)cc1 12797833 BWKMKCRWGVCNDG-UHFFFAOYSA-N 464.566 3.474 0 40 JGAB COc1cc2c(c3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c13)CCC(C)(C)O2 12895373 DFLFOBXZNLHYMS-UHFFFAOYSA-N 470.566 3.275 0 40 JGAB biogenic C[C@@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1Cl 12999889 DZULGVDKKOUDJY-MRXNPFEDSA-N 453.967 3.053 0 40 JGAB COc1cc([C@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)ccc1O 13535557 NEGISBZIWNYBCL-GSRZOBFVSA-N 450.528 3.124 0 40 JGAB CN(c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1)S(C)(=O)=O 13678038 XPEQHRNLRAYCTQ-UHFFFAOYSA-N 465.578 3.197 0 40 JGAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccccc21 13679122 ULRHNZHPULPCET-DEOSSOPVSA-N 493.585 3.215 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)n1 14066646 IFDXBQNPABLGOA-QHCPKHFHSA-N 472.611 3.245 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCc2cscn2)cc1 14230556 OIIKNAJPLKDBNH-UHFFFAOYSA-N 473.576 3.304 0 40 JGAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(Cl)ccc1-n1cncn1 15524134 BRDZSTFXEGTYLO-UHFFFAOYSA-N 479.894 3.485 0 40 JGAB CCOc1ccc2oc(C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)c(C)c2c1 16811716 HBAILTTXFODNNK-UHFFFAOYSA-N 465.549 3.333 0 40 JGAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19569205 XJQWLLABMKRGSC-SQJMNOBHSA-N 470.577 3.458 0 40 JGAB O=C(Nc1ccc(Br)cc1F)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20044209 SQFLEUWSYIZCHR-UHFFFAOYSA-N 457.321 3.003 0 40 JGAB CCOc1ccccc1CNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 20112305 SRWIPYPHFYFSDF-UHFFFAOYSA-N 455.374 3.239 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467224 BQNVAYZLOKIVKA-CHYNBCOXSA-N 456.631 3.483 0 40 JGAB biogenic,in-vitro O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 21637833 ZUQSTNPVWQSXLO-NRFANRHFSA-N 461.653 3.451 0 40 JGAB NC(=O)C1CCN(C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(F)cc2F)CC1 22668419 JRQUCKMZZFVNIA-UHFFFAOYSA-N 492.935 3.133 0 40 JGAB CC(C)c1ccccc1OCCOC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22916671 FQKGLWKMSZHQNK-QFIPXVFZSA-N 456.583 3.113 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 24528248 AUVFXPSLLPRIJU-OAQYLSRUSA-N 475.998 3.375 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)C2(c3ccc(Br)cc3)CC2)c1 25129281 VAWZPPJGKBQDNY-UHFFFAOYSA-N 451.386 3.192 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)CC1 26110188 KJXAJYAIAOESEU-QGZVFWFLSA-N 491.437 3.337 0 40 JGAB CCOc1ccc(-n2ncc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)c2C)nn1 27057114 ZYYGJLTTXVDJFF-UHFFFAOYSA-N 456.934 3.432 0 40 JGAB Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 29975043 LLXMMLDXANCMSL-HSZRJFAPSA-N 490.585 3.055 0 40 JGAB Cc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2cnn(C(C)C)c2n1 32865489 PJCHPBSRNRZUHG-MRXNPFEDSA-N 487.582 3.063 0 40 JGAB COc1cccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c2N)c1 33291767 OOLAJABYJPKLHX-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB O=C(CN1CCN(c2ccccc2F)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 33534197 NDDSMZAKICTNAN-UHFFFAOYSA-N 495.020 3.414 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)c(Cl)c1 35374068 ZUSRYNIVCIYUCF-UHFFFAOYSA-N 465.941 3.337 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2cccc(-n3cnnn3)c2)c2c[nH]c3ccccc23)cc1 48285958 VXHHUKLKNVIZNO-JOCHJYFZSA-N 474.546 3.263 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57494052 RZGNJKPCHADSFY-UHFFFAOYSA-N 455.561 3.485 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)ccc1OC 58244749 ASGIGOILVDCHDE-KRWDZBQOSA-N 463.575 3.121 0 40 JGAB O=C(c1ccccc1Br)N1N=C2c3ccccc3S(=O)(=O)N2[C@@H]1N1CCCCC1 59488069 UPIPUZSYLJCFDY-HXUWFJFHSA-N 475.368 3.041 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 67286208 RUVAFMDHUQHCIB-QFIPXVFZSA-N 499.409 3.442 0 40 JGAB COc1cc(CNC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)ccc1OCc1ccccc1 95956001 ZQTBLUQAULULCL-QGZVFWFLSA-N 479.558 3.018 0 40 JGAB Cc1nn(C)c(Cl)c1C(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O 96936369 LJKLJGVBQROYNG-UKTHLTGXSA-N 470.885 3.450 0 40 JGAB O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97125137 GXZDKXDSABXAPN-FQEVSTJZSA-N 487.894 3.079 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 98063915 JZDLAUSYEAFGDD-JPYJTQIMSA-N 484.549 3.384 0 40 JGAB O=C(NC1CCCCC1)[C@H]1N(C2CCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3C=C[C@@]12O3 100431127 ISEXPHXRTHUVGR-NHEZYTHKSA-N 463.578 3.167 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]43)n2)cc1OC 101261209 BYZZEYIZPGGQMZ-MOPGFXCFSA-N 482.884 3.291 0 40 JGAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 103930322 YHERUNZVVFHAEK-ZIFCJYIRSA-N 454.537 3.202 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222529474 SIWACOBVHSVQDJ-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223705205 IUKWLDVFKOTXBM-KRWDZBQOSA-N 480.030 3.222 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3Cl)CC2)c1 224348967 GKOHWQIGXRNGSY-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCCC1 224610912 GXCQKUKGEMTIIQ-UHFFFAOYSA-N 457.596 3.006 0 40 JGAB COc1cc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c(OC)cc1Cl 224629302 PSTXSMBMPJQLJV-UHFFFAOYSA-N 496.029 3.035 0 40 JGAB COc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225157751 WLFYPAQKDZOIIT-UHFFFAOYSA-N 476.595 3.006 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225448163 QCQGYFMNAAAEOO-UXHICEINSA-N 463.578 3.437 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245230489 STBASNCJHGGJBO-OJXRJRMYSA-N 492.478 3.275 0 40 JGAB CN1CCN(C(=O)c2ccccc2CN2CCOCC2)C[C@@H](Cc2cccc3cccnc23)C1 257320861 VYXBGLNSVDODQT-QFIPXVFZSA-N 458.606 3.314 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 260895197 IYPGKLHRPFDYON-MRXNPFEDSA-N 451.976 3.278 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1 408608607 RNQWUFUAVITGJX-UHFFFAOYSA-N 499.564 3.363 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)cc1 408614299 AOLLPLQLMBAXPI-HRAATJIYSA-N 471.941 3.006 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O)N1CCOCC1 409147905 WKNJEFZJJJNSKC-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB Cc1ccc(C)c(OC[C@@]2(O)COCCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C2)c1C 585282641 LZSMTTXTNXGDQL-MHZLTWQESA-N 472.601 3.225 0 40 JGAB COCC(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 585287124 UCOVBLWNGMXBLQ-VWLOTQADSA-N 474.985 3.320 0 40 JGAB COC(=O)C[C@H]1c2cc3ccc(OC)cc3nc2Oc2cc(C)n(CCc3cnc[nH]3)c(=O)c21 604404195 KWJLSCBRMHZDCD-SFHVURJKSA-N 460.490 3.480 0 40 JGAB biogenic CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)cc2C1 643575321 HQDSKGXDYOATII-NHCUHLMSSA-N 459.631 3.144 0 40 JGAB O=C1NCCNC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)c1cccc(Cl)c1)CC2 2037818747 YYBODZSRHLWCOG-UHFFFAOYSA-N 481.980 3.447 0 40 JGAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NC[C@@H]2CCCO2)cc1 891383 XIJLRMFZNHTUOH-NRFANRHFSA-N 495.601 3.364 0 40 JGAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OCc1c(C)no[n+]1[O-] 1208855 GCTIYINABOGQQI-CXUHLZMHSA-N 486.278 3.311 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CCN(Cc3cccnc3)CC2)cc1 1346098 WBZLLDQYLMYVSP-QHCPKHFHSA-N 461.595 3.094 0 40 JGAB O=c1/c(=C/c2cccc(Cl)c2)sc2n1CN(c1ccc(I)cc1)CN=2 2261794 KYMRTGFVSQZZHX-SXGWCWSVSA-N 481.746 3.051 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ncn(Cc3ccccc3F)n2)c(Cl)cc1Cl 2793380 XLLKVTCNPCUQOH-UHFFFAOYSA-N 472.329 3.275 0 40 JGAB CCNC(=O)NC(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 3492117 BJNKVMNZYZSISF-UHFFFAOYSA-N 450.446 3.286 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc32)cc1 6529834 JBZKMUABWHPCKB-QGZVFWFLSA-N 461.501 3.422 0 40 JGAB O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 8755433 YJYLKEMPCBYORK-UHFFFAOYSA-N 463.515 3.280 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 8828656 WJGZXCDXWQBGNK-YGWSKSRPSA-N 466.534 3.256 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@@H]2c2cccs2)cc1 8942820 RUSTWKHGHKWTFR-PGRDOPGGSA-N 469.563 3.462 0 40 JGAB Cc1sc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1-c1ccccc1 9043760 HHOVJLZDEGSNKH-UHFFFAOYSA-N 457.577 3.401 0 40 JGAB C[C@H](NC(=O)c1ccccc1)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9264012 NXXIZPSXHRWRJC-UONOGXRCSA-N 453.524 3.154 0 40 JGAB Cc1cc(C(=O)CN2C(=O)CC3(CCCC3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9337476 SRNDTYTYQLOAFT-UHFFFAOYSA-N 474.561 3.394 0 40 JGAB COc1ccc([C@@H]2CC(=O)N(CC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)cc1OC 9416713 KRXUQTYPSBBKHO-DEOSSOPVSA-N 494.569 3.272 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4cccc(C)c4)no3)CC2)cc1 9426394 XTWVNQNKHAJWRJ-UHFFFAOYSA-N 454.552 3.071 0 40 JGAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc12 9469673 JMEYMOYXZHUZFT-UHFFFAOYSA-N 451.508 3.304 0 40 JGAB C[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9492452 JYNOXJNGIZXFCP-CQSZACIVSA-N 457.474 3.165 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc2ccccc2oc1=O 9562764 DLXSUNPCGUBKQK-UHFFFAOYSA-N 496.516 3.223 0 40 JGAB CCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1 9599026 FHXJUGRDVLWZSW-UHFFFAOYSA-N 458.543 3.449 0 40 JGAB CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCCO5)C3=O)cc2)CC1 9641244 XHCKZWZNRDZEOC-MHZLTWQESA-N 492.576 3.490 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)ccc1F 9748425 OUEALYABCVPICK-MRXNPFEDSA-N 483.512 3.101 0 40 JGAB COc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)NC1CCCC1 9875126 SIWORYJAXWINTG-UHFFFAOYSA-N 457.552 3.295 0 40 JGAB O=C(COc1cc(Cl)c(Cl)cc1Cl)NCc1ccccc1S(=O)(=O)N1CCOCC1 9949942 IDXLADAHLQPTCX-UHFFFAOYSA-N 493.796 3.363 0 40 JGAB CCc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300567 NVRCZQRRLFWMBB-UHFFFAOYSA-N 453.564 3.473 0 40 JGAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 12594324 REPGLTZAHPUDOC-VQHVLOKHSA-N 461.562 3.012 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)CC1 12770363 MSGQRMNCDOMVNX-UHFFFAOYSA-N 484.578 3.489 0 40 JGAB O=C1CCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 12782213 DJFXXVSLFYZUKP-JOCHJYFZSA-N 498.630 3.228 0 40 JGAB CCCCc1ccc(-n2nnnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1 12922910 SGXDTCICRJHLCB-UHFFFAOYSA-N 480.638 3.246 0 40 JGAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4cccc(S(N)(=O)=O)c4)n3C)cc2C1 13014020 UMHLPINTWRLQNP-ZDUSSCGKSA-N 491.664 3.437 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 13027366 KVKIJXQIAGCLFJ-FPYGCLRLSA-N 476.888 3.294 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 13040374 FKAKIVODXNDJBX-UHFFFAOYSA-N 497.614 3.132 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N(Cc1ccccc1F)C1CC1 13121604 CPYOXNHRLJJXMP-UHFFFAOYSA-N 472.007 3.038 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 13501521 BUSHEDWFXIVMEX-XMMPIXPASA-N 482.512 3.065 0 40 JGAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2)CC1 14271665 XGYDSXPIPGRNHW-UHFFFAOYSA-N 454.596 3.336 0 40 JGAB COc1ccc(NC(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 15345891 HOZUSWREHAWZDC-UHFFFAOYSA-N 474.366 3.074 0 40 JGAB C[C@@H](C(=O)c1ccc2c(c1)CCC2)n1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21 16322519 OBRKGBUGCRNNBS-HNNXBMFYSA-N 472.588 3.017 0 40 JGAB COc1cc(C(=O)N2CCN(c3ccc(NCc4ccccc4)nn3)CC2)cc(OC)c1OC 16689876 BYEFIFXWPRMBPR-UHFFFAOYSA-N 463.538 3.077 0 40 JGAB COc1ccc(Br)c(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1 17912389 ZSIAYEWDJRYAND-UHFFFAOYSA-N 462.344 3.005 0 40 JGAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCc2cc(=O)n3ccccc3n2)cc1OC 18357929 OWSZLODWDCFQSM-UHFFFAOYSA-N 479.514 3.311 0 40 JGAB CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc21 20214966 NEIMZAMCBLVAAP-UHFFFAOYSA-N 463.003 3.316 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 20237151 PILUCHBGZJQMPW-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 23865692 UILZRGRRBBPNOW-NRFANRHFSA-N 496.308 3.476 0 40 JGAB COc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24147985 QMMOECYWDSGKOM-QFIPXVFZSA-N 452.482 3.208 0 40 JGAB CNS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2Br)ccc1C 24756160 YHWHSMPVJTWIEB-UHFFFAOYSA-N 498.218 3.229 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccccc1)S(C)(=O)=O 30758948 VCBACMSWCWGGFX-HXUWFJFHSA-N 488.591 3.066 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)c1ccc2c(c1)NC(=O)CO2 32958298 PDNQPFBIANLTAX-INIZCTEOSA-N 494.525 3.271 0 40 JGAB O=C(Nc1ccccc1F)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)[C@@H](C(=O)NCc3ccccc3)[C@]23C=C[C@H]1O3 33939880 XXVIXUWDEJDMIY-JBBRWPJWSA-N 497.526 3.436 0 40 JGAB Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccc(O)cc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 35366001 DNLOATWUMHBQPK-ANARSLNQSA-N 492.535 3.350 0 40 JGAB biogenic Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(Cc3cccs3)c2C)CC1 35388459 DSJKCABFVMWFSY-UHFFFAOYSA-N 476.624 3.009 0 40 JGAB Cn1cc(C(=O)N2CCOCC2)c(O)c1-c1nc2cc(NC(=O)c3cccc(F)c3)ccc2n1C 36353737 ZOBWVPDVIFWCOY-UHFFFAOYSA-N 477.496 3.148 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCN3CCOCC3)nn1-c1ccccc1F)C2 36355074 QHDJLKJBMOYPJF-UHFFFAOYSA-N 480.540 3.052 0 40 JGAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 40159020 YBNOSZAEWFHDRW-IBGZPJMESA-N 481.501 3.099 0 40 JGAB CCc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 49400430 LSZYSVYQNGWKKR-UHFFFAOYSA-N 488.013 3.399 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945692 QVUCJFLVJFLRRP-JOCHJYFZSA-N 484.959 3.368 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1cccs1 57416108 LKKFKJSWTPVUNY-FQEVSTJZSA-N 460.987 3.395 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1 59418568 LXODEAUTVYIUMP-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB COC(=O)CCCNC(=O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 62572084 JBXGLJZQZHJPRW-AREMUKBSSA-N 488.028 3.133 0 40 JGAB COC(=O)c1ccc(COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1 95473077 OWSMYLHUGXZEOF-UHFFFAOYSA-N 452.482 3.467 0 40 JGAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)s4)CC3)O2)c1 96036639 CJSZCBVKWNGHMS-QFIPXVFZSA-N 466.607 3.468 0 40 JGAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2cccc(OC)c2)cc1 100396796 NFKCNEXNQBINOZ-NLCRGRMESA-N 458.514 3.361 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 100430942 LZMLSLOEAKZURG-STAOLJFFSA-N 485.669 3.471 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 100778773 NVNOPLSRTSMGCB-OMZCGLGVSA-N 483.650 3.464 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 107866771 BDPNWLVSTJTFAL-UHFFFAOYSA-N 469.519 3.003 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 108872769 YPKMSPSCNXSNLE-INIZCTEOSA-N 461.559 3.393 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCC1 222686232 XSFNFNUGRGDXAE-INIZCTEOSA-N 460.552 3.132 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2ccccn2)cc1 222960968 PXBDJSNJUPCQIX-IBGZPJMESA-N 477.561 3.384 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224290728 KFYLGTQOZACMSY-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224326743 CFANSRYAPNXBHQ-FQEVSTJZSA-N 483.993 3.189 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224389905 IIFARVHQGHRQFH-NRFANRHFSA-N 495.592 3.455 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 225072784 FUESKQXWLIKTPM-CYBMUJFWSA-N 465.984 3.293 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225160612 VGZFFWNIUZPOHM-BWPNAZKDSA-N 474.001 3.313 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 225302585 IXOCNONNXPIHMC-UHFFFAOYSA-N 478.983 3.440 0 40 JGAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1 225440749 YQLQDPCKWPQURN-RTWAWAEBSA-N 471.608 3.460 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225470021 AHNHQGSPEHFCMI-WIYYLYMNSA-N 477.602 3.314 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 225681601 SCFVBXXOHZZCMP-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)c2ccc(C(=O)O)cc2)C[C@@H](Oc2ccccc2F)[C@@H]1O 257217269 CYHANXMNJGJLLK-BPHNFWMXSA-N 492.547 3.378 0 40 JGAB Cc1cc(C)n(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1 257289059 PWUMPDQIADCGLJ-VWLOTQADSA-N 489.016 3.090 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1c2ccccc2C[C@H]1C 260741097 FQZNXYNNDKRHMS-HXUWFJFHSA-N 485.650 3.370 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)OCCO2 260840557 WFDCEOFEGSEKLS-UGKGYDQZSA-N 472.607 3.310 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1ccc(C)c(Cl)c1)S(C)(=O)=O 260890858 UAYCYZLHJVRREU-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1C 408558856 KMAAEULZUUSOHS-OAQYLSRUSA-N 471.623 3.143 0 40 JGAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1 408582546 WZMULRBKXGRCID-NRFANRHFSA-N 489.576 3.077 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 408614430 CCMATTXKJKIVBF-UHFFFAOYSA-N 454.346 3.121 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)c(C)c2)cc1 408674546 AEMHQEAATIZORR-UHFFFAOYSA-N 455.536 3.285 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 408871032 VDDMPDSWQGXMJI-PZHBDVNGSA-N 463.559 3.137 0 40 JGAB COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OS(=O)(=O)c1ccccc1 408896220 QNQSDGOODSGRLL-ZHZULCJRSA-N 464.524 3.233 0 40 JGAB CCOCCCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 409112087 BTJNDTIFKCNURE-UHFFFAOYSA-N 455.374 3.187 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 409340128 QWLMYPMPQKICHO-UHFFFAOYSA-N 453.568 3.410 0 40 JGAB Cc1ccccc1N1CCC(O)(CN2CCOC[C@](O)(COc3ccc(F)c(Cl)c3)C2)CC1 585283668 SWBJSZWKIMCVKJ-VWLOTQADSA-N 478.992 3.261 0 40 JGAB COc1ccc(CCNC(=O)C[C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1 1547138478 MHMAMHPBHMHKCX-QGZVFWFLSA-N 491.382 3.473 0 40 JGAB biogenic C=C1C=C[C@@]2(C)C(=C1)[C@H](O)C[C@H]1[C@H]3C[C@@H]4O[C@H](CCC)O[C@]4(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@H]12 1569986033 MJJWVUUEPVHQRD-CZMBAKDFSA-N 486.605 3.246 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCCCN)CCO2)C1=O 2037888069 YOQZCSAHVXTEQQ-SANMLTNESA-N 459.631 3.147 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC=C(c2ccc(F)cc2)CC1 922838 LAUABCYRTCFSRF-UHFFFAOYSA-N 464.584 3.478 0 40 JGAB COc1cc(CC(=O)OCC(=O)Nc2cccc(I)c2)cc(OC)c1OC 3318207 NJQISUOEIVWLRX-UHFFFAOYSA-N 485.274 3.041 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)cc2c1 8632038 ISUCMNZRBYNLLZ-DEOSSOPVSA-N 488.592 3.337 0 40 JGAB CC(C)CNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C 8635357 NNMBYTDVEFHEMV-NNWRFLSQSA-N 454.688 3.451 0 40 JGAB biogenic,in-vitro CCCn1c(CCC(=O)NCc2cn3ccccc3n2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 8707660 UJWUSWPKMLYDHV-UHFFFAOYSA-N 494.621 3.128 0 40 JGAB COc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCC1 8880446 ZQUBUJBWUBAESB-UHFFFAOYSA-N 461.580 3.422 0 40 JGAB CNS(=O)(=O)c1cccc2c(NC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)cccc12 8892215 UMJHBMJUIZYMMZ-OAQYLSRUSA-N 467.547 3.488 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCCCC1 9094999 HQOIOFNVONZOCC-UHFFFAOYSA-N 471.579 3.358 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)CSc2nnc(-c3ccccc3F)n2C)c1 9128377 AYKNUCLNRWXDPB-CQSZACIVSA-N 456.499 3.486 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 9183914 YIEJBIQPXZAMHC-QHCPKHFHSA-N 455.580 3.240 0 40 JGAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4C[C@H](C)O[C@@H](C)C4)nnc23)c(C)c1 9285593 NMVQQKQFAXWOKU-ROUUACIJSA-N 477.590 3.378 0 40 JGAB CN(CC(=O)NC(=O)NCc1ccccc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9467930 DMWSLUBITWLEJP-UHFFFAOYSA-N 456.852 3.255 0 40 JGAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)N1CCN(c2ccccc2)CC1 9519537 JJMOVPNCCQXPPB-UHFFFAOYSA-N 480.524 3.247 0 40 JGAB O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)Nc1ccc2c(c1)OCCO2 9600185 RNNBUUAYHFUHBR-UHFFFAOYSA-N 460.512 3.360 0 40 JGAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O 9877475 KRVUVOFGEPSAMN-ZBEGNZNMSA-N 484.924 3.375 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1 9973695 KDUKDQHLXYLJDD-FGZHOGPDSA-N 493.468 3.178 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300198 CQICYRUSPZFURQ-UHFFFAOYSA-N 469.563 3.309 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1)c1cccs1 12375897 MDBUCBMPPNASLO-UHFFFAOYSA-N 455.561 3.147 0 40 JGAB COc1cccc(N2C(=O)N(CC(=O)NCc3ccc(C)cc3)c3ccccc3S2(=O)=O)c1 12414859 DRNIIZXEINPEOG-UHFFFAOYSA-N 465.531 3.455 0 40 JGAB COc1ccc(OC)c2c(C)cc(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)nc12 12446553 CLJYQQVUSWJWIZ-UHFFFAOYSA-N 484.578 3.030 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c1)CC2 12849939 NDCUTBUJCDMGLP-QGZVFWFLSA-N 488.606 3.474 0 40 JGAB CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1 13013492 UATWTTXPBSOLII-UHFFFAOYSA-N 458.580 3.198 0 40 JGAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CNC(=O)c1cccc(F)c1 13070971 YXYPMQWZAZKIJU-UHFFFAOYSA-N 474.466 3.236 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc2n1CCCCC2 13109777 DPTZOKKOOCNFFF-UHFFFAOYSA-N 463.629 3.218 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CCCC4)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1 13113009 UWSIAMMXWAZPFJ-LJQANCHMSA-N 485.631 3.392 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13501983 FWGYAZMSMDADHH-UHFFFAOYSA-N 456.524 3.203 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 14136520 XSTUANQJHBXLBC-LJQANCHMSA-N 488.587 3.250 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCCSc3ccccc3)CC2)cc1 14249416 DLURPJHXLNNDSB-UHFFFAOYSA-N 461.609 3.084 0 40 JGAB Cn1ncc2c(N3CCN(C(=O)Cn4c(-c5ccccc5)cc5ccccc54)CC3)ncnc21 14731244 TUQGEACGHOKPDK-UHFFFAOYSA-N 451.534 3.334 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 15544913 ZFYWUMLJDHWDHN-KDURUIRLSA-N 457.596 3.372 0 40 JGAB COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccc(Cl)cc1 16195483 BFMVYYXABMBSQI-UHFFFAOYSA-N 466.325 3.066 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3cccs3)c12 16993085 GFIYNRVIRRSJRL-CQSZACIVSA-N 456.549 3.351 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2ccc(Cl)c(Cl)c2)cc1C 18955887 GNBFISKYYYMIAM-KXBFYZLASA-N 458.363 3.478 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)Nc1cccc2nsnc12 19078609 SSESDZQGCWSHHL-UHFFFAOYSA-N 464.503 3.416 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20016289 WCUUNENBUMVDSM-ZDUSSCGKSA-N 462.549 3.392 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 20020712 RXLUZDNVSQAUEV-UHFFFAOYSA-N 474.510 3.339 0 40 JGAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1 21708586 DZVXCAHSIATYAS-UHFFFAOYSA-N 460.474 3.207 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccsc2)CC1 23908184 LAHPOKHSAPNQKT-VMPITWQZSA-N 471.604 3.177 0 40 JGAB C[C@@H](Sc1nnc(N2CCCC2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 29069980 UYTMQJJUANGASN-OAHLLOKOSA-N 455.540 3.410 0 40 JGAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)c(C)c3cc12 30819191 WXILZNXNLJJJGC-UHFFFAOYSA-N 482.558 3.403 0 40 JGAB CCN1CCN(Cc2ccccc2CNC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)CC1 32915640 SOKQPLUUYFGOAA-VWLOTQADSA-N 450.627 3.203 0 40 JGAB CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 33325646 CQXPODUAJNPGBV-FQEVSTJZSA-N 452.536 3.429 0 40 JGAB Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3c[nH]c4ccc(O)cc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 35365995 DNLOATWUMHBQPK-APSVEGKFSA-N 492.535 3.350 0 40 JGAB biogenic O=C(O)Cn1cc([C@@H](C(=O)O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21 36366419 UWPZMKLTDJYSKZ-NRFANRHFSA-N 476.455 3.478 0 40 JGAB O=C(CN(CC(=O)NCCc1ccc(F)cc1)c1ccccc1O)NCCc1ccc(F)cc1 41104773 TZNDBEVDHUZTFK-UHFFFAOYSA-N 467.516 3.195 0 40 JGAB C[C@H](NCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 57380625 XBEAXIWUYRALTE-HTAPYJJXSA-N 451.548 3.152 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478386 QSMVYRLRBOQMEP-LJQANCHMSA-N 478.977 3.064 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3OC)Oc3cc(C)ccc32)cc1 64986400 HLTJSRXZHQQTGY-DEOSSOPVSA-N 482.558 3.285 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(CN2CCN(C)CC2)cc1 65614952 KSVQHWQBFCJDHR-HSZRJFAPSA-N 485.028 3.017 0 40 JGAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cc(=O)c3ccccc3o1)n2CCOC 100872402 NJSZMIGNYXRLKV-VHXPQNKSSA-N 452.488 3.373 0 40 JGAB COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103457816 SFTKJMGIXGNLRM-CIAFKFPVSA-N 450.922 3.445 0 40 JGAB O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5nc(O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 169352520 FXXPMNMDMFDBKP-UGMYVOLWSA-N 476.963 3.060 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222758722 QMWYZIPMOQOEQD-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB Cc1sc2ncc(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)c(=O)n2c1C 223037757 LTVBNESLLFIZAI-OAQYLSRUSA-N 474.542 3.097 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1 223289122 PZQFJSSBRKBQQF-SANMLTNESA-N 476.573 3.213 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223717704 FXZQWEBETLLDRK-SFHVURJKSA-N 480.030 3.440 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223879419 FLHFTNQUPBCDPS-QGZVFWFLSA-N 493.576 3.207 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224202787 FEQQTXHBDURFEJ-HSZRJFAPSA-N 473.639 3.267 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224238468 NJWLUHSSTNKARF-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 224669722 GWDXREJMNNDRMZ-UHFFFAOYSA-N 490.954 3.315 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cccc(OC)c1)S(C)(=O)=O 224825369 AQPVHCOQSOURJC-YWZLYKJASA-N 450.557 3.134 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225432567 PTBRPEYJRLFHRB-JOCHJYFZSA-N 473.639 3.137 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 225815653 QECATCBFWYXJES-HXUWFJFHSA-N 476.595 3.305 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)ccc1OC 226045058 SSPNIDSDQDDEQC-UHFFFAOYSA-N 476.580 3.420 0 40 JGAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257210733 BVXJYMJJBUMYMU-NRFANRHFSA-N 461.562 3.226 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261093474 UOZIOZSCGCMGHB-GOSISDBHSA-N 477.602 3.232 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1)C(=O)N1CCOCC1 408586548 AMFLRPPUEURFSL-HXUWFJFHSA-N 480.586 3.381 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)c1 408635980 MMRURPSGEMNMCC-UHFFFAOYSA-N 459.612 3.028 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1 408660329 NTJMGTYHPIRRFJ-DODAUVCRSA-N 462.502 3.416 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408671475 YFNXUGRWOFFBSD-WVZRZZCNSA-N 462.502 3.416 0 40 JGAB CC1(C)NC(=O)N(CCCOc2ccc(CN3CCC[C@](O)(COc4ccccc4)C3)cc2)C1=O 585279960 IEWNOSWDVAEHLJ-HHHXNRCGSA-N 481.593 3.192 0 40 JGAB Cc1nc2nc(N)nn2c(C)c1CC(=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 643448380 PBGDAVLLAJXEJP-FQEVSTJZSA-N 494.481 3.667 0 40 JGAB Cc1c(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cccc1N1CCCCC1 643563956 NLNWAJQZUKIZIG-QFIPXVFZSA-N 498.668 3.029 0 40 JGAB CC(C)[C@@H](CO)NC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643575700 MHJXNWLIBXFYSN-XMMPIXPASA-N 467.610 3.114 0 40 JGAB CO[C@H](C)C(=O)O[C@@H](C)C(=O)Oc1c(I)cc(Cl)c2cccnc12 725384176 PYXMOZPQDIRANW-BDAKNGLRSA-N 463.655 3.365 0 40 JGAB COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)CC2)c1 1347110 OVIMKGYMMPZASO-GOSISDBHSA-N 478.014 3.098 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(I)cc2C)C1=O 3412141 JQRMBJMSABQTOW-FQEVSTJZSA-N 477.302 3.395 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCCN(CC)CC)cc2c1 6193090 YCFQUCNMEGCVHQ-UHFFFAOYSA-N 487.714 3.431 0 40 JGAB OC[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 8426033 RMJWOHQVSPYGIL-LLVKDONJSA-N 493.082 3.357 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCN(c2ccccn2)CC1 8710436 SHZRFUAILRVHMB-UHFFFAOYSA-N 463.611 3.094 0 40 JGAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(F)cc2)cc1Cl 9014382 RGCPZAWNIPMDAZ-UHFFFAOYSA-N 453.861 3.144 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 9127378 ZEBMKEGUMUUEEP-UHFFFAOYSA-N 494.525 3.005 0 40 JGAB C[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303341 KYSANCZDVKRBGR-ZDUSSCGKSA-N 487.969 3.289 0 40 JGAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)cc3)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9410958 GSEOJMAJLUJRPW-SJORKVTESA-N 450.969 3.386 0 40 JGAB CCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435455 GTCNBIHEXYCJBR-UHFFFAOYSA-N 457.571 3.362 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)c1 9439430 RUZHRMCFYPUKOP-PMUMKWKESA-N 489.432 3.376 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCC3=CCCCC3)CC2)cc1C 9464105 KSNITEUHKVRFAK-UHFFFAOYSA-N 462.612 3.254 0 40 JGAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C 9467567 DHCBJIWVXMPMES-QFIPXVFZSA-N 457.552 3.202 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)c3ccc(F)c(F)c3)CC2)cc1 9493163 WFYZXFWZJNDGPN-CQSZACIVSA-N 467.490 3.189 0 40 JGAB Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 9519010 XPXMIDDSSNDOGZ-UHFFFAOYSA-N 480.366 3.444 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3cccc(F)c3)c3ccccc32)CC1 9519863 AYXRLTGNIGAXKA-UHFFFAOYSA-N 471.554 3.451 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9645808 KHIVGDDTAFFIAJ-QFIPXVFZSA-N 488.562 3.441 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccnc2)c1 9972678 OHWNGYRWZCXMGR-SFTDATJTSA-N 462.458 3.173 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(Cl)c1Cl 10288221 ZIUFLQDGGJWMOO-UHFFFAOYSA-N 479.407 3.006 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1 11317935 QNZRMTILODCEGD-KRWDZBQOSA-N 480.542 3.377 0 40 JGAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 12361793 OKDIMFDVEZYCEV-QFIPXVFZSA-N 458.536 3.316 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc2ccccc2n1C(F)F 12540857 CYNJNMQRYPODIM-LLVKDONJSA-N 452.508 3.149 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 12555060 IFKBNFNYEWFVQD-UHFFFAOYSA-N 450.440 3.180 0 40 JGAB Cc1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1S(=O)(=O)N1CCOCC1 12557755 ODTJNUDDDSGUGC-UHFFFAOYSA-N 471.623 3.278 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C 12620150 OKGVXKIIARYIIO-UHFFFAOYSA-N 473.016 3.395 0 40 JGAB COc1ccc([C@@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1 12677345 PPEDKEGOTXHFQW-VWLOTQADSA-N 499.633 3.306 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)N(C)C 12857508 SQSIWNWKVDRMJA-HSZRJFAPSA-N 467.591 3.206 0 40 JGAB O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 12876742 XUUCDQJUFHKFMP-QHCPKHFHSA-N 486.590 3.008 0 40 JGAB C/C=C/c1ccc(OC[C@H](O)CN2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)c(OC)c1 12900954 CJLZSOOFRDGXOV-BSZIWHIGSA-N 454.523 3.334 0 40 JGAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1S(=O)(=O)N(C)C 13097130 BAUKKDPDMZJAPY-UHFFFAOYSA-N 479.624 3.062 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 13127207 SKSPPJADZRBZJM-NRFANRHFSA-N 494.573 3.110 0 40 JGAB CCn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccoc1C 13392686 XMIWOONXHJYXKE-SFHVURJKSA-N 453.524 3.252 0 40 JGAB O=C(COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)NCCCN1CCOCC1 13692115 NZVPBGAHIDKCSH-UHFFFAOYSA-N 456.926 3.331 0 40 JGAB C[C@]1(C(=O)OCCOCCOCCOC(=O)[C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 13764999 JXXMVTUOLROLKI-ZIAGYGMSSA-N 452.158 3.274 0 40 JGAB Cc1ccccc1OCc1n[nH]c(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)n1 14196761 RYASSSORFSLLBA-QGZVFWFLSA-N 474.608 3.445 0 40 JGAB Cc1ccc(/C=C/c2nc(=S)n(CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)[nH]2)o1 14197739 HLLYROQFJFBVPU-IWAYRVGRSA-N 476.628 3.275 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1Br 14870503 ZNPBUNDDZAELIN-AWEZNQCLSA-N 453.358 3.467 0 40 JGAB Cc1cccc2c1NC(=O)[C@]21N[C@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969536 JHDQGHIRUVWOJX-CHCBTGSZSA-N 465.553 3.201 0 40 JGAB biogenic CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc2cc(Br)ccc2oc1=O 16046452 XOGGDEFYORXYFJ-UHFFFAOYSA-N 485.290 3.476 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)c(F)c1 16111001 XKUWWJWVSFLMQQ-UHFFFAOYSA-N 485.537 3.062 0 40 JGAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1)N1CCOCC1 17665708 PPFYOZZCADUOMN-UGKGYDQZSA-N 465.575 3.268 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 20150588 CVSIBQILJRLHST-ZSTWQFLISA-N 456.539 3.249 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCCOc2ccccc2Cl)CC1 22207400 AHIGRSCFFILWSS-UHFFFAOYSA-N 481.954 3.150 0 40 JGAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22789882 CGHVTIHFHWUFJV-UHFFFAOYSA-N 482.584 3.192 0 40 JGAB O=C(CS[C@@H]1CCS(=O)(=O)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 22991048 MSNBVGHTZSRFLH-OAQYLSRUSA-N 455.605 3.135 0 40 JGAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23956951 TXPNZJPKCBSHKB-NOENIZQJSA-N 494.592 3.023 0 40 JGAB CC(=O)NCc1ccc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)cc1 23982348 FIUMKXSWIOCPEH-UHFFFAOYSA-N 489.601 3.037 0 40 JGAB O=S(=O)(NCc1nnc2n1-c1ccccc1CC2)c1cc(Br)ccc1Br 24750080 RNMNTDHKCSVJFI-UHFFFAOYSA-N 498.200 3.369 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1cccc2ccccc12 25203637 NXIDBNLCKCDSES-GOSISDBHSA-N 458.470 3.410 0 40 JGAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2nccn2Cc2ccccc2)CC1 26899209 PIHNHOXQLYVVFQ-UHFFFAOYSA-N 464.513 3.457 0 40 JGAB COc1ccc(CN(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)C2CC2)cc1 29876931 FADIRJLBCMZPHR-UHFFFAOYSA-N 475.592 3.370 0 40 JGAB COc1ccc(CCNC(=O)c2ccc3c(=O)n(-c4ccccc4OC)cnc3c2)cc1OC 32095280 UIAUSPSQFFYSHN-UHFFFAOYSA-N 459.502 3.384 0 40 JGAB NS(=O)(=O)c1ccc(OCCSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 32745296 NUCZGTXFRVBECC-UHFFFAOYSA-N 452.867 3.220 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 33721575 QRVDSGOZXPAUFL-UHFFFAOYSA-N 467.499 3.323 0 40 JGAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(C)n1-c1ccc(C(N)=O)cc1 34859211 CDJOEPSGDLCMAT-MOSHPQCFSA-N 466.563 3.242 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 35198445 SONHEOSSZFPLFV-UHFFFAOYSA-N 453.568 3.144 0 40 JGAB O=C([C@@H](c1ccccc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCC1 35355070 SWCTVRNSOHOSHW-XMMPIXPASA-N 477.996 3.372 0 40 JGAB Cc1ccc(C)c(NC(=O)CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1 35430812 LGHXGHMGKNXTBE-UHFFFAOYSA-N 469.383 3.416 0 40 JGAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 35489029 DBEBFUHCNZRZAH-OALUTQOASA-N 450.589 3.400 0 40 JGAB COc1cccc(N2CCN(C(=O)CCc3nnc4n(CC(C)C)c(=O)c5sccc5n34)CC2)c1 35528598 LMAAYXZXZPIRRS-UHFFFAOYSA-N 494.621 3.052 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc(Cn4cncn4)cc3)CCCC2)c1 36392507 MOKCDMRPIDNGHD-UHFFFAOYSA-N 452.580 3.346 0 40 JGAB CN(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)o2)cc1 36693210 QPTRUAZFSLIVEJ-UHFFFAOYSA-N 464.931 3.436 0 40 JGAB CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 38600128 OHYGPBKGZGRQKT-ZOQAIDMISA-N 464.986 3.126 0 40 JGAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(CCC(N)=O)c3ccccc3)c12 40024747 FLSCONHATCAJBX-UHFFFAOYSA-N 464.503 3.325 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)CN1CCCCC1)c1cccc(S(=O)(=O)NCC2CC2)c1 58314979 LJFDMRDBWDMCEM-QHCPKHFHSA-N 455.624 3.202 0 40 JGAB O=C(NCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccc(O)cc1 59418784 OYHCXLOFPSECDC-UHFFFAOYSA-N 452.820 3.410 0 40 JGAB COc1ccc([C@@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1 67316587 ZZMQQSYFGITHRC-OAHLLOKOSA-N 455.942 3.293 0 40 JGAB O=C(CSCC(=O)N1CCOCC1)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 69930198 LYHOYOYAFXUIGI-UHFFFAOYSA-N 450.507 3.409 0 40 JGAB CSc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89574014 XJZVQKVOXPARHG-OAHLLOKOSA-N 454.017 3.395 0 40 JGAB COc1cccc2c1O[C@]1(C)C[C@@H]2[C@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 100894066 QNXDJEHUOSULOY-UCLAIMLFSA-N 452.326 3.012 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5OCC)no4)[C@@H]3C2=O)cc1 101272694 PNXYIHQFCABLLL-PMACEKPBSA-N 462.466 3.027 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222640905 RMMMZNYQDQXPPX-IBGZPJMESA-N 489.638 3.183 0 40 JGAB C[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668296 HUVRNIGOTNDFAV-GFCCVEGCSA-N 459.351 3.408 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223147607 BQDBWPSNBHYVMM-QFIPXVFZSA-N 473.639 3.483 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223434761 BYKMKRCETOJGLK-HSZRJFAPSA-N 497.617 3.168 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223542950 RCLDMRUYZSWHHL-NRFANRHFSA-N 473.639 3.403 0 40 JGAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)n2)cc1OC 223603649 IDGOPMITJHLLLD-UHFFFAOYSA-N 459.524 3.336 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223794584 YRWPVUFHISLHNQ-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223955095 RQMHNMBJBNYAON-OAGGEKHMSA-N 480.392 3.188 0 40 JGAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 224358674 VINUKTCKWBRFSC-UHFFFAOYSA-N 484.977 3.225 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224985312 NFEOPLZDKMSDRR-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)ccc21 225094012 RBBNTQNSFZUTOM-UHFFFAOYSA-N 461.565 3.128 0 40 JGAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)n1 257202800 ANMBHHRRQHLZDP-UHFFFAOYSA-N 468.573 3.254 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)NC[C@@H]2c1cccc(F)c1 257236539 HCPWTTYBTZFRMI-JOCHJYFZSA-N 465.569 3.176 0 40 JGAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](N)Cc4ccc(O)cc4)CC[C@@H]3O[C@H]21 257302820 SEPYJOYDCJGRII-GPXJYUFESA-N 466.578 3.437 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3c4ccccc4C[C@H]3C)s2)cc1 260760805 ADYZYXQJQCFQTA-MRXNPFEDSA-N 471.608 3.218 0 40 JGAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)Cc3ccccc3)cc21 408526394 BFNIIPYMTDBKEW-UHFFFAOYSA-N 455.562 3.385 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669363 WFDCGSNFKZNPTO-CQHWMIAWSA-N 472.541 3.204 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1Br 408670845 XHZAUAPGFIGOGM-BLMTYFJBSA-N 489.366 3.071 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 409149241 ZOFIFEHNKUGNLX-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[C@@H](CCOc4ccccc41)O3)N(Cc1ccc(F)cc1)C2 514287558 LOLPURIXUWUHLH-CDNNERCOSA-N 481.568 3.035 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cc[nH]n3)CCO2)ccc1Cl 585286805 QWOPFCIPWFKWMQ-QHCPKHFHSA-N 460.962 3.064 0 40 JGAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373061 TZBWEKGFNTWGIS-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 2650338 XXYZJMDXXKHEAR-JLHYYAGUSA-N 481.574 3.485 0 40 JGAB Cc1nn([C@H](C)C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Br 2777530 LKKXHYZKYJJNAF-MWLCHTKSSA-N 464.389 3.490 0 40 JGAB O=C(NC(=S)N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1cccs1)c1cccs1 3253955 VNEBDHCJFPUOCD-VXGBXAGGSA-N 452.652 3.030 0 40 JGAB CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 3318982 PJWRDDDQHBCREW-UHFFFAOYSA-N 464.971 3.411 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 6146691 ZGOCYCCXNXWCKZ-UHFFFAOYSA-N 459.549 3.004 0 40 JGAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)c1C 8587466 FCRZSSLJKMUXGQ-UHFFFAOYSA-N 455.624 3.194 0 40 JGAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c(C)n1C[C@@H]1COc2ccccc2O1 8880853 DZNQNNHJZFRXJB-HXUWFJFHSA-N 462.502 3.101 0 40 JGAB O=S(=O)(Cc1noc([C@@H]2CCCN2S(=O)(=O)c2ccccc2Cl)n1)c1ccccc1 8888361 ZJACBPZKINWLQC-INIZCTEOSA-N 467.956 3.223 0 40 JGAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1 9005356 IYVQWEHLQCSZRS-JOCHJYFZSA-N 460.577 3.201 0 40 JGAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9056615 BJWFLJAOLFFSDN-QGZVFWFLSA-N 478.555 3.478 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1OCc1cn2ccccc2n1 9198653 RLYYKNRJIJBTJT-UHFFFAOYSA-N 492.557 3.187 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N(Cc1nc3ccccc3c(=O)[nH]1)C[C@H]1CCCO1)O[C@H](C)C2 9223831 RDQCYQVOJZDMDR-DSHSFFHVSA-N 475.545 3.476 0 40 JGAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 9235292 FFPQMPOEXRMAQC-VGOFMYFVSA-N 466.393 3.242 0 40 JGAB CNC(=O)c1ccc(Nc2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)cc1 9377333 MLHSLKLZGIVSEL-UHFFFAOYSA-N 491.529 3.305 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-n2cnc3ccccc32)cc1 9415931 RMDHMBJWFBNMKP-UHFFFAOYSA-N 462.531 3.299 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 9442316 HXKUJIQBTVPLPO-NRFANRHFSA-N 473.558 3.322 0 40 JGAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12 9443811 LYTKXTDKKRJODB-ZIAGYGMSSA-N 461.565 3.355 0 40 JGAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n2C)c1 9446412 WJMJVQULUYLZIB-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9490948 GKTVOTJLCFHYHV-UHFFFAOYSA-N 481.977 3.281 0 40 JGAB CCOc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC 9492511 PKLIEOIPNKHQON-UHFFFAOYSA-N 462.568 3.076 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc3n2N=C(c2ccc(C)cc2)[C@H](CC(=O)O)S3)c1 9644677 FRQQOHIUAHORNX-IBGZPJMESA-N 499.618 3.485 0 40 JGAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9670471 IEIHCUCFBCLLKM-UHFFFAOYSA-N 459.911 3.330 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(Cl)cc3Cl)CC2)cc1 9676543 CNPBJGNQRGOXKY-UHFFFAOYSA-N 473.378 3.350 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9723688 NQRBTEAQMUANNI-QGZVFWFLSA-N 499.058 3.098 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)s2)c1 9964368 SPHFFKNWRXNIFI-OAHLLOKOSA-N 494.620 3.191 0 40 JGAB CCn1c(COC(=O)c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 10716805 OFCJZZIEGQBMBH-UHFFFAOYSA-N 471.535 3.317 0 40 JGAB CCCN(C(=O)CSc1ccc2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10961922 GMBFKFBSZXRAGW-UHFFFAOYSA-N 475.574 3.251 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(CN3CCCCC3)nc3ccccc23)cc1 11164859 RRKMIIJGVKXUGV-UHFFFAOYSA-N 453.568 3.118 0 40 JGAB Nn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1cccc(Cl)c1 11309920 NURDQCRDOWKMHG-UHFFFAOYSA-N 461.338 3.277 0 40 JGAB CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 11698509 PYBLDRKVWUTMQT-PBVWOCPUSA-N 452.551 3.263 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 12688608 UTQDMGMTZMOFOM-GPVYEGESSA-N 486.590 3.484 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc(OC)c1 12761705 ZGPXVLGQYOMVEU-VOTSOKGWSA-N 458.580 3.175 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)nnc1-c1cccs1 12786573 WFJHZKCERXVIHW-UHFFFAOYSA-N 465.626 3.316 0 40 JGAB CCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 12805531 BBZJIVQNVKPCGG-HXUWFJFHSA-N 462.369 3.253 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1)c1ccc(COc2ccc(F)cc2)o1 12920889 YYDSMPOIUCTTNV-IBGZPJMESA-N 485.489 3.498 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccccc1F)n2CC 13075285 HATZPRKSKJOEFG-UHFFFAOYSA-N 460.575 3.475 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502931 WYCDNUFQLMPHBI-JOCHJYFZSA-N 477.627 3.225 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccccc2)c1 13503661 ILFOUXMYMGBAQY-UHFFFAOYSA-N 458.562 3.496 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508851 IHPWTTLAQQRAND-AREMUKBSSA-N 487.560 3.285 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)c2ccccc2Br)c(=O)[nH]c(=O)n1Cc1ccccc1 14077213 LUJVWXAEJJCFHR-UHFFFAOYSA-N 495.333 3.370 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)CC(C)C)cc3)C2=O)cc1OC 14092659 DXSMETKXDLPOQA-RUZDIDTESA-N 467.522 3.338 0 40 JGAB O=C(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCN(c2ccccn2)CC1 15739844 AYPYTYBPSTXTMB-UHFFFAOYSA-N 456.955 3.498 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc3nc(O)cc(C)n23)sc2c1CCCC2 15881750 IIVDRASSPSHVQG-LLVKDONJSA-N 461.569 3.375 0 40 JGAB COc1cn(CC(=O)Nc2ccc(Br)cc2)c(CSc2ncccn2)cc1=O 16974879 PTFODXFPALOYFY-UHFFFAOYSA-N 461.341 3.340 0 40 JGAB CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)n1 17306861 NKTGVBUQOPIMJT-OKILXGFUSA-N 451.570 3.239 0 40 JGAB CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(OC)c(S(=O)(=O)N(C)C)c3)c2C1 18838405 GICRHWWDBYKTDU-UHFFFAOYSA-N 468.579 3.124 0 40 JGAB O=C(NCCc1csc(-c2ccncc2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 19942525 WCYHVURAZVXBJO-UHFFFAOYSA-N 456.593 3.352 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(OC)c1 21129910 CMEDZLHPIRLXTK-NRFANRHFSA-N 473.533 3.422 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2)Cc2ccco2)cc1 23131388 ZGIOQHMDTGJUSU-HSZRJFAPSA-N 481.574 3.409 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2)C[C@@H](C)O1 23738717 IDJPSPWAJSOEOE-REHUZNOOSA-N 471.623 3.051 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc2ccc(F)cc2s1 23956215 RSTJEJNCDXZXHI-UHFFFAOYSA-N 477.583 3.293 0 40 JGAB C[C@H]1CN([C@H](C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1 32429864 MMOYWJIWWKLJME-KURKYZTESA-N 472.051 3.132 0 40 JGAB CCN1C(=O)/C(=c2/s/c(=C3\SC(C)=C(C)N3CC)c(=O)n2CC)N(c2ccccc2)C1=S 33721687 MUOFXCMYHKGWJK-SVJWQLCWSA-N 486.688 3.077 0 40 JGAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccccc21 36354836 ZBUWWGCJJMZIGZ-QFIPXVFZSA-N 471.941 3.352 0 40 JGAB CC1CCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)CC1 57503256 NSZSZZXRQZPRNL-UHFFFAOYSA-N 452.902 3.125 0 40 JGAB COc1ccc2c(C)c(CC(=O)NCCn3ccc4c(OC)cccc43)c(=O)oc2c1OC 62001707 QYSMZAGULAHSTL-UHFFFAOYSA-N 450.491 3.441 0 40 JGAB biogenic CCc1ccc(C(=O)NC2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3)CC2)cc1 67245011 JJLLPBXFFZPFFY-HXUWFJFHSA-N 479.577 3.040 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)cc1 89453905 BCXSPWSVALXQPR-UHFFFAOYSA-N 465.575 3.454 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100984302 GHLLTJIPPGRMIO-UNVPUSBVSA-N 484.552 3.466 0 40 JGAB CCN([C@@H]1CCN([C@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 109047320 FIRMWNQRJIELSW-IFMALSPDSA-N 491.679 3.317 0 40 JGAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCCOC(C)C)cc1OC 217512438 NUKCLWHSGJRVPH-UHFFFAOYSA-N 480.583 3.150 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222595643 XJCCNXLDCZPCNG-QGZVFWFLSA-N 466.987 3.417 0 40 JGAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222776343 VJFNQURINPJGKQ-IBGZPJMESA-N 499.633 3.252 0 40 JGAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223048100 JYNYLLRVYPGAQD-RPWUZVMVSA-N 471.671 3.231 0 40 JGAB COc1cccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224015420 UTDUBRYJCZLPRB-CYBMUJFWSA-N 461.367 3.352 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1-n1ccnc1C 224275103 UFCVHBNRZHFHBA-QFIPXVFZSA-N 456.568 3.050 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225711784 OZAXVPFIWOQTSJ-OAQYLSRUSA-N 481.565 3.063 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2cccc(Cl)c2)cc1 226029487 CYJNJSZIEJBESS-UHFFFAOYSA-N 494.042 3.174 0 40 JGAB C[C@]1(O)[C@H](OC(=O)c2ccccc2)O[C@@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 256016254 ZPFLNAMPENZJSE-RGXZNCPUSA-N 476.481 3.402 0 40 JGAB Cn1cc(-c2cc(C(=O)N3CCN(Cc4ccccc4)C[C@H](Cc4cnccn4)C3)ccn2)cn1 257299318 RPNSNVLZVUCLSB-QFIPXVFZSA-N 467.577 3.089 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(SC)c3)C2)cc1OC 408557697 HKPUANKIROVILD-OAHLLOKOSA-N 450.582 3.465 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)cc1 408608619 OGWNFXNACCVMGZ-UHFFFAOYSA-N 494.573 3.110 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408655810 MGYMQHWQTJNMIM-INIZCTEOSA-N 458.898 3.442 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1 408664251 YZJLNVFKRFQDKG-QFIPXVFZSA-N 485.540 3.189 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)cc1 408671340 UGKXZFDIEIBVQL-QAAWEURASA-N 498.535 3.211 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@@H]2c2ccc(Cl)cc2)cc1 409057201 JVPDEJLLLHMDFL-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB CCN1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 409265554 TWMNNJITPSPAJI-UHFFFAOYSA-N 456.395 3.353 0 40 JGAB COc1ccnc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c1 643575019 IZVLEJBXASPIJL-UHFFFAOYSA-N 467.566 3.010 0 40 JGAB C[C@H](CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C 1267798 FAQIUCXZJMBDFK-ZDUSSCGKSA-N 456.597 3.062 0 40 JGAB COC(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 1302753 SIBKPFIHADFNQU-UHFFFAOYSA-N 454.577 3.492 0 40 JGAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)n2)cc1 1372691 FOIDYSQAJZIAIV-UHFFFAOYSA-N 467.482 3.172 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C 2658616 UCEKYLJIKKQVHQ-UHFFFAOYSA-N 496.969 3.286 0 40 JGAB O=C(COc1ccc2ccccc2c1)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1 2694880 NWXPSEMTMIRORB-UHFFFAOYSA-N 483.571 3.488 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1 3317461 RRWABCZFPZCCNU-UHFFFAOYSA-N 450.516 3.258 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)CC1 4076209 FPIFIFVQRYPQHA-UHFFFAOYSA-N 489.044 3.497 0 40 JGAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)cc1 4222862 YUZXFUUIISLPMG-WJFTUGDTSA-N 466.412 3.227 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 4509015 IRRGJGCIACZZCV-FNUHDPNESA-N 498.988 3.469 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NC[C@@H]1CCCO1)OCCO3 6445929 RHOQJKIOOOOHAK-KRWDZBQOSA-N 471.604 3.417 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 8438696 YYAOBRGONBPWAM-FNGUVFISSA-N 484.599 3.267 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 8587435 SULWGAWMBLUINB-UHFFFAOYSA-N 462.015 3.231 0 40 JGAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1 8707174 QHWFMYYJUPPFNY-UHFFFAOYSA-N 480.619 3.464 0 40 JGAB COc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 8707640 QYDTYJZXBTYCHJ-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB Nc1c(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(=O)[nH]c(=O)n1C1CC1 8898940 IPEOPLSZYQZWRD-UHFFFAOYSA-N 486.985 3.456 0 40 JGAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccco1 9041498 RHSITEFFHAYQCQ-SFTDATJTSA-N 453.539 3.249 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 9095636 KKIRGEXYERXVIX-FQEVSTJZSA-N 457.596 3.167 0 40 JGAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1 9124219 UYBYPXHRXYZFBI-KBPBESRZSA-N 464.397 3.267 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1 9125734 BEOVJNCXGBUQJF-UHFFFAOYSA-N 496.541 3.007 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 9341717 LZIDJLMFECEWGS-ISHFTEKXSA-N 487.434 3.469 0 40 JGAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C 9439213 JFYUVRLYLYNOJF-GPMSIDNRSA-N 454.564 3.098 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9882530 XHLQJBWGSUZGKM-UHFFFAOYSA-N 493.010 3.479 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996891 FIJYIFYJAXWNFG-LJQANCHMSA-N 453.520 3.373 0 40 JGAB CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 12063025 ZIEFHBXHLJXECA-UHFFFAOYSA-N 459.937 3.069 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 12497096 VFJSIKAHAMNZQK-NLJXWPIHSA-N 486.524 3.310 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl 12528431 JRLSFCJLERVJPR-LJQANCHMSA-N 483.874 3.424 0 40 JGAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C 12660162 GMCXBLPYMWJNTF-VXKWHMMOSA-N 451.523 3.319 0 40 JGAB biogenic,in-vitro Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)CC3)n2)cc1 12766491 RTHWGZTUHCBJKO-FQEVSTJZSA-N 469.586 3.336 0 40 JGAB Cc1cc(C)n2c(CNC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)nnc2n1 12768136 DNQSSJDGFQMYLQ-UHFFFAOYSA-N 484.969 3.150 0 40 JGAB CSc1nc(-c2cccs2)nc(C)c1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 12786016 RNJWVYDQTPPHCL-UHFFFAOYSA-N 495.696 3.114 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(Br)cc2)CC1 12893655 DXIISGQPNSBQRO-GFCCVEGCSA-N 470.389 3.332 0 40 JGAB CCCCN(C(=O)CN1CCC[C@@H]1c1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13032050 OGUTWADYZHAFNR-GOSISDBHSA-N 498.653 3.499 0 40 JGAB COc1cccc(CNC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)c1 13112183 FVEBXTMJZDPAJA-OAQYLSRUSA-N 480.590 3.438 0 40 JGAB COc1ccc(OC)c(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)c1 13495603 IIQOIUJLHGFIHX-UHFFFAOYSA-N 470.323 3.475 0 40 JGAB CCC[C@H](c1nnnn1Cc1ccco1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501032 SMMQROYUTJZMRH-JOCHJYFZSA-N 450.543 3.190 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)Nc3nc(C)cs3)CC2)cc1 13733726 DHYNKJWAOIEHOA-UHFFFAOYSA-N 450.586 3.133 0 40 JGAB COc1cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4)C3)s2)cc(OC)c1OC 13944338 LBRAPNFRZGBJBT-AWEZNQCLSA-N 454.508 3.337 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 13956350 AOGUOBZCPCTJJQ-UHFFFAOYSA-N 494.621 3.355 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)cc1OC 15823602 OCVFJQIXMNFAAB-UHFFFAOYSA-N 476.555 3.444 0 40 JGAB Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]31)C(=O)N2 16025061 CSOKTWKQHSXGCG-YHZQYDDPSA-N 456.546 3.238 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 16682456 YCEIZVXKDRAKNL-VOMPUTFMSA-N 454.935 3.157 0 40 JGAB COC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2c(C(=O)OC)c1[C@H](C)C(=O)c1ccccc1 16942745 CIQJMJQXTUYGCP-AWEZNQCLSA-N 459.458 3.273 0 40 JGAB NC(=O)C1CCN(c2ccc3cccc(OCC(=O)NCc4ccccc4Cl)c3n2)CC1 17177697 XWSQXHOIDNPPSU-UHFFFAOYSA-N 452.942 3.285 0 40 JGAB CCn1c(COC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 18746916 NSXUPXDJGKSQAL-QHCPKHFHSA-N 496.589 3.314 0 40 JGAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)n(C2CCCC2)c1C 19356732 UBJOFWBTIWDCPS-UHFFFAOYSA-N 480.631 3.379 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCCn3ccnc3)c3nc4ccccc4n32)cc1 19819479 UCRFZBOXZNFRKW-QFIPXVFZSA-N 486.532 3.416 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CCc2ccccc21 21278072 ADYLVMOCYOYCCK-UHFFFAOYSA-N 461.587 3.396 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232498 MRDDAINHFWGMER-UHFFFAOYSA-N 472.538 3.496 0 40 JGAB CC(C)c1cc(NC(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)on1 23294181 PBRLWPIHNJSCSI-UHFFFAOYSA-N 469.571 3.407 0 40 JGAB COc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(C)(C)C)c1 26781158 MHXOWTVAOGAFLA-FQEVSTJZSA-N 456.583 3.279 0 40 JGAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3cccnc3)[C@H](O)[C@H]2[C@@H]1C 30884073 XCLOXDRXDLHHHR-JZNVBFRMSA-N 459.631 3.021 0 40 JGAB biogenic,in-vitro COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccccc2Br)c1 40717449 ZLQIWMLFSUMAIQ-UHFFFAOYSA-N 478.368 3.199 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 43959357 OWWWRWGZTXBTTN-UHFFFAOYSA-N 462.549 3.112 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CCN(c3ccccc3F)CC2)cc1 57671781 XPWPOOGKJWTTJY-HSZRJFAPSA-N 486.617 3.461 0 40 JGAB O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 57775306 CERIHLWJXACWBI-FQEVSTJZSA-N 450.520 3.375 0 40 JGAB C[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)CN1CCCC1=O 62566445 PSUMHNGKJZAUNE-OAHLLOKOSA-N 483.512 3.495 0 40 JGAB O=C(Cn1nc2n(CCc3ccccc3)c(=O)c3ccccc3n2c1=O)Nc1cccc(Cl)c1 64580797 KAGSUAHVRYGBHY-UHFFFAOYSA-N 473.920 3.346 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986254 XQGUHMVVCNKCQA-QFIPXVFZSA-N 454.504 3.299 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)c1 67218868 RVRGCBRXJJYEML-UHFFFAOYSA-N 483.488 3.119 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67286846 IVMKPGWCFWERLN-XMMPIXPASA-N 470.614 3.207 0 40 JGAB Cc1cc(N2CCN([C@@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)CC2)nc(C(C)C)n1 84111523 FNQHSNNHSSRMJE-INIZCTEOSA-N 490.530 3.423 0 40 JGAB CSc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89574012 XJZVQKVOXPARHG-HNNXBMFYSA-N 454.017 3.395 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O 89914295 KPTDLTNGPYVTFN-OAQYLSRUSA-N 451.857 3.367 0 40 JGAB Cc1ccccc1OCC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1cccnc1 96143133 PLQLNYUQRNEGRV-VWLOTQADSA-N 463.559 3.101 0 40 JGAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)C1=O 96493165 GHLQPVJFQLYLEU-SDNSPUJVSA-N 478.505 3.442 0 40 JGAB CCOC(=O)C1=C(COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)N[C@@H]1C 108865011 JFQJZGYTNRCFQQ-NZBQLKCUSA-N 469.376 3.172 0 40 JGAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)cc2Cl)C1 139086496 AAZCECYDDGEMDY-ZYHUDNBSSA-N 450.326 3.378 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c(Cl)c1 216462750 RXXHUEJDBAFTDT-UHFFFAOYSA-N 480.955 3.160 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1I 222683570 ARYNQNHLMCERPT-NSHDSACASA-N 475.304 3.111 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(CN2CCCC2)cc1 224517916 BISUBDIFRXSGSD-UHFFFAOYSA-N 485.650 3.325 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224717519 FGABUIUPZFRYGC-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)CC1 224953708 VQVKXRSDLIUSMZ-UHFFFAOYSA-N 470.422 3.412 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225066821 PBPMWZHYFTUYDQ-OAQYLSRUSA-N 495.645 3.446 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)s1 225100835 WABAQSVBTWWJDR-UHFFFAOYSA-N 465.601 3.340 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N4CCCC4=O)c3)CC2)cc1 225500033 QAGMYWZQQWOMSE-UHFFFAOYSA-N 471.579 3.170 0 40 JGAB C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCCN2CCOCC2)n1 225904552 OFRWKQVVYQZVBF-GOSISDBHSA-N 456.616 3.266 0 40 JGAB S=C(NCc1cccnc1)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225941315 ZUOQLIXANHLXHI-UHFFFAOYSA-N 465.593 3.241 0 40 JGAB Cc1ccc(F)cc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257311228 UIMQZXDOJYFPJD-SANMLTNESA-N 473.564 3.087 0 40 JGAB COc1cccc(Oc2nccnc2[C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)c1 257335324 YJRWFBAKPLCJHB-LJQANCHMSA-N 462.554 3.284 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3ccccc32)cc1 260850813 RIGOTZMVTIVUIZ-HSZRJFAPSA-N 454.523 3.449 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260947723 JKNRDCLBKKVWNJ-MOPGFXCFSA-N 494.057 3.481 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 261066019 OQNWXAYOYZZGOJ-RBUKOAKNSA-N 491.629 3.486 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(Cl)c2)cc1 408594736 QMYFGLYZQYZHML-UHFFFAOYSA-N 462.959 3.231 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 408623901 ZYSVPMSDOYEOAM-UHFFFAOYSA-N 464.540 3.019 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1 408653856 GAQOJTVKQQXZIO-NHCUHLMSSA-N 478.501 3.338 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(Cl)c1 408656051 FGLIKROWSDQGLJ-MFRYECHYSA-N 450.878 3.447 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408656762 OHBXJUPQWBZWHV-IBGZPJMESA-N 452.507 3.403 0 40 JGAB CCOC(=O)C(Sc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)C(=O)OCC 408750553 OSJDPJKJGZEXKM-IYVPYFHTSA-N 486.571 3.195 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409093777 BHNAXURPMKGOBF-YMFQVDJJSA-N 466.994 3.152 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1 409411647 YLSNBXDYNVENFW-UHFFFAOYSA-N 486.521 3.465 0 40 JGAB Cc1cnn(CCOc2cccc(CN3CCOC[C@](O)(COc4ccc(F)cc4)C3)c2)c1 585281304 YTAMINPIOVGDGJ-VWLOTQADSA-N 455.530 3.052 0 40 JGAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)n21 643089951 IDGCCGSVVKCPSW-AREMUKBSSA-N 466.501 3.010 0 40 JGAB CS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)C1 2730684 NERWDGALGWRNBQ-LBPRGKRZSA-N 470.983 3.458 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 3319311 KVHMEXITFYZWLU-UHFFFAOYSA-N 497.525 3.331 0 40 JGAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12 4259703 SMEFMAGOMKZXGG-WNRNVDISSA-N 476.415 3.013 0 40 JGAB biogenic,in-vitro CC(C)C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6134979 HHUKDEWVWCKDBD-HNNXBMFYSA-N 480.034 3.449 0 40 JGAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 6238948 BHMUWACCJJEPES-UHFFFAOYSA-N 455.580 3.459 0 40 JGAB NC(=O)c1ccc(-c2nnn(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)n2)cc1 9051765 IQAKKBWTLPHHTC-LJQANCHMSA-N 475.896 3.063 0 40 JGAB CCOC(=O)C1=C(CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)NC(=O)N[C@H]1C 9120343 ODABTJQQHQHTSI-LBPRGKRZSA-N 470.576 3.273 0 40 JGAB CCOc1ccccc1Nc1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 9154312 YBRQQWDDXHAKJJ-UHFFFAOYSA-N 476.584 3.058 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9218847 RDTAODGRAYUGBP-VQHVLOKHSA-N 478.936 3.019 0 40 JGAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)o2)c1 9275083 QSRQYDWLBOJQJQ-IAGOWNOFSA-N 470.551 3.404 0 40 JGAB CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(Br)ccc4OC)nc32)cc1 9296892 RJUCCLSAHZKTIG-UHFFFAOYSA-N 484.310 3.045 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2Cc2ccco2)c1 9315533 JXBWZQSZUDQINH-UHFFFAOYSA-N 483.575 3.273 0 40 JGAB Cc1ccc2c(C)nc(Nc3nc(=O)cc(CSc4nnnn4-c4ccccc4)[nH]3)nc2c1 9363537 JAIWPTBQSVSBST-UHFFFAOYSA-N 457.523 3.342 0 40 JGAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 9599657 KBJUBOAXUABKHZ-HNNXBMFYSA-N 489.575 3.119 0 40 JGAB O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9600008 VNUDFHRIODGYKG-UHFFFAOYSA-N 494.595 3.243 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@@H](c1ccc(F)cc1)c1cccs1 9640954 GDIALBNFDUILFL-RDGATRHJSA-N 495.576 3.219 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(Cl)c1OC 9817031 BCUMGEHTLDBXIS-UHFFFAOYSA-N 452.916 3.192 0 40 JGAB COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1 9956399 AAPACMSTHHFPIX-SFHVURJKSA-N 471.579 3.170 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccccc2)c1 10130993 NLLJLCKVCYLGGV-PKTZIBPZSA-N 475.497 3.455 0 40 JGAB Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nnc1C(F)(F)F 12551654 SRIUBKAIQWSDMH-UHFFFAOYSA-N 483.925 3.003 0 40 JGAB Cc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)o2)cc1 12582111 DAIHBQKVFWCMKD-UHFFFAOYSA-N 492.605 3.237 0 40 JGAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NCCc2ccccc2)cc1OC 12600501 NBROQHNSMHKGFO-UHFFFAOYSA-N 452.463 3.065 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617355 BBJHCBUMXBYMCK-CYBMUJFWSA-N 467.378 3.175 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)O[C@H](C)C2 12822817 OLMUTZYREHQPBH-CYBMUJFWSA-N 452.960 3.242 0 40 JGAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12905580 NVZSXORQJNSDOZ-UHFFFAOYSA-N 459.955 3.461 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)CC1 12918339 JEKPSIGSDMBNOY-UHFFFAOYSA-N 492.425 3.131 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCC(=O)Nc1ccccc1Br 12923391 SZMHQBNVGFIXGY-UHFFFAOYSA-N 459.749 3.021 0 40 JGAB CC(C)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 12942534 JSEOYNQWAVPVBJ-UHFFFAOYSA-N 461.550 3.095 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 12976795 TYPVEQZTPYLNRJ-UHFFFAOYSA-N 456.543 3.458 0 40 JGAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1 13063214 NNOLMEBARCTZCN-UHFFFAOYSA-N 479.602 3.445 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 13670939 OJCGQIPWWGEBFC-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(F)cc2)cc1 13675192 WJWFQMBXHRGEAC-UHFFFAOYSA-N 463.575 3.022 0 40 JGAB C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14242179 LCNGPIOEBVSXGO-MRXNPFEDSA-N 476.620 3.456 0 40 JGAB CN(CC(=O)Nc1cc(Cl)ccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 14707925 MZXJODDUAMCFMJ-UHFFFAOYSA-N 458.367 3.089 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1 15380989 QOKYQWNVVPBWNB-QGZVFWFLSA-N 462.568 3.076 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15609187 QWCGFFHSGJPRFU-IRXDYDNUSA-N 461.559 3.393 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 16000605 XHZAAVNLHZCGDE-FVJVTNMWSA-N 451.910 3.088 0 40 JGAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc2c(c1)OCO2 16047820 QCLCDCUEWIBVSN-UHFFFAOYSA-N 473.488 3.080 0 40 JGAB Cc1cc(I)ccc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 16051174 KFDZDVKKFTZTRG-UHFFFAOYSA-N 462.243 3.237 0 40 JGAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 16248065 SZAIKDUSTALTKU-UHFFFAOYSA-N 481.574 3.224 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)c2)C1 16471120 PWYUBCINGOAHKH-CALCHBBNSA-N 461.559 3.015 0 40 JGAB COc1ccccc1CNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844711 ADKIASKIPLODHM-UHFFFAOYSA-N 489.594 3.337 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)S(C)(=O)=O)cc1 19856100 OEKGFFFXBUKHKN-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB CCOc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 20037835 SKEGORAQIJTOJQ-XMMPIXPASA-N 466.559 3.499 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150752 GKCOZSDBJLATDI-ZTVFFDQVSA-N 498.535 3.285 0 40 JGAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786302 YJTSEBGALMQFKA-LJQANCHMSA-N 498.557 3.341 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2ccncc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698119 IOTYVNKZXMQCLS-DEOSSOPVSA-N 462.550 3.065 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 22714936 QBUQVPRTJSVRPY-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc2c(c1)OCO2 23108744 SOTZINYGQCYFHP-UHFFFAOYSA-N 475.530 3.488 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1nccn1C 24829469 NUBOFNCTQLUFSO-FQEVSTJZSA-N 462.959 3.451 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C(F)(F)F)cn2)c1 24979528 IOZJRLBRCXRQPI-UHFFFAOYSA-N 486.516 3.220 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2N)sc(C(C)=O)c1C 27546136 AJRYICCXUSIVKX-UHFFFAOYSA-N 489.579 3.148 0 40 JGAB O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)N1CCOCC1 28293953 VBDSAAYIDQQGJP-LLVKDONJSA-N 490.638 3.474 0 40 JGAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Cl 31057189 BIGDNBAZFIFOBQ-ZDUSSCGKSA-N 454.907 3.305 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@H]3CCCN32)cc1 35828532 CGAMFBLKDIWBOA-UAFMIMERSA-N 469.335 3.293 0 40 JGAB Cc1ccc(NC(=O)NC[C@H](C)Cn2cccn2)cc1NC(=O)NC[C@H](C)Cn1cccn1 40149984 MJSIQBWDEGQMQE-ROUUACIJSA-N 452.563 3.304 0 40 JGAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1 40388964 WPTLYSMQLBNZMT-MNOVXSKESA-N 450.326 3.378 0 40 JGAB CCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 41085517 OLPVYZNNEGQYOD-UHFFFAOYSA-N 450.586 3.497 0 40 JGAB O=C(c1cc2ccccc2o1)N1CCC(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 43959312 OQGZENFHSIUOFJ-UHFFFAOYSA-N 456.520 3.035 0 40 JGAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)c2N)cc1OC 49004414 UUNLHAPUKXMMFY-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(CCc3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 62620720 JYISRZJLUQITTG-ZEQKJWHPSA-N 481.549 3.181 0 40 JGAB COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 63366336 UAKCPQREFBVLJZ-MSOLQXFVSA-N 455.363 3.016 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 67689620 LWLCWVYHFVLGNM-QHCPKHFHSA-N 484.984 3.260 0 40 JGAB COc1ccc(NC(=O)C[C@@H](CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)O)cc1 72400781 WMZYSFMBNOWDHL-INIZCTEOSA-N 480.487 3.351 0 40 JGAB C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1 97054106 IQQRJZFGTHDGGV-MRXNPFEDSA-N 457.962 3.345 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Br)ccc21 100821134 SIFNLOJEJOWREB-ZZEZOPTASA-N 468.398 3.477 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)cc3)nc2n1 101988991 UMCXHDCWNJNXML-TVKQPGBESA-N 468.583 3.096 0 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SYRWREIRFXAQEK-UHFFFAOYSA-N 465.959 3.346 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCc1ccco1 408636734 UNXHMMKESLNKLU-UHFFFAOYSA-N 460.939 3.375 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)c1 408659563 KBPLYFRRIFICGN-NNWNLIPWSA-N 490.512 3.201 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 408662980 OLNSDDLHZLTMLL-OAQYLSRUSA-N 480.517 3.446 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1C 409132590 KFNDMWDNLXUPKR-UHFFFAOYSA-N 455.536 3.231 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1 409160494 QIEYROXXYAWNTJ-INIZCTEOSA-N 483.594 3.201 0 40 JGAB COc1cc(C(=O)N2CCOCC2)cc(I)c1OCc1ccccc1 409372041 XVCDYWLZTVRKMQ-UHFFFAOYSA-N 453.276 3.351 0 40 JGAB Cc1cc(F)cc(CN2[C@@H]3CN(C(=O)Nc4cccc(Cl)c4)C[C@@H]3OCCS2(=O)=O)c1 1534645826 IWRYDVVDPSFXPV-UXHICEINSA-N 467.950 3.234 0 40 JGAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 880031 GELWKAWXNGLADK-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB COc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c(OC)c1 1376264 BBFBAIGYQKALIJ-RUZDIDTESA-N 489.532 3.090 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 2723747 OSGNABNMFXGDSO-UHFFFAOYSA-N 485.534 3.110 0 40 JGAB COc1cc2cc(CN(Cc3cccs3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1OC 6198551 IBHWUXHMWFAQIX-UHFFFAOYSA-N 474.652 3.435 0 40 JGAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6238942 MJODJJAUVDHAHS-UHFFFAOYSA-N 485.606 3.467 0 40 JGAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1C 8604500 SSVJUEGVVUMQMV-UHFFFAOYSA-N 498.996 3.082 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 8668575 DABLNRIDVVSNNS-UHFFFAOYSA-N 456.458 3.140 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(N2CCOCC2)cc1 8897659 AXEFWNBSDFFUAC-UHFFFAOYSA-N 472.611 3.139 0 40 JGAB CC(C)CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CCS(=O)(=O)C1 9119763 NXNOUJGGDNXAEU-KRWDZBQOSA-N 457.548 3.139 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(=O)n(Cc2ccccc2)n1 9156439 GTSQCBNPZSIZNB-UHFFFAOYSA-N 466.563 3.109 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)Nc4ccc(F)cc4F)CC3=O)cc2)CC1 9197246 FLOAKRMXIHLBOE-MRXNPFEDSA-N 477.533 3.377 0 40 JGAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccco2)cc1 9392312 HFJPYDHJFVSLDK-FQEVSTJZSA-N 475.548 3.200 0 40 JGAB CC(=O)N1CCN(C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(F)cc2F)CC1 9508577 RTMRABJFYUTTJR-UHFFFAOYSA-N 492.935 3.100 0 40 JGAB O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519435 PCIQYTICGMNSJZ-UHFFFAOYSA-N 476.552 3.324 0 40 JGAB Cc1cc2nc(N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)c3ccccc3n2n1 9634801 IPSHOCQFDKJLHP-UHFFFAOYSA-N 486.395 3.464 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9665738 OVZAYHWLQCPZDQ-QRWLVFNGSA-N 474.583 3.404 0 40 JGAB COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 9707988 SDLAUAXWSFDOCW-UHFFFAOYSA-N 477.608 3.316 0 40 JGAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9727537 YSPXZMJUUZTJQU-XMHGGMMESA-N 487.585 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1 9823747 TYJPDEZUTWOBLG-UHFFFAOYSA-N 455.624 3.308 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cc(=O)n4ccc(C)cc4n3)C2=O)cc1 9885022 RUBIXMDYAMXFAM-UHFFFAOYSA-N 484.512 3.016 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C2=O)c1 9885027 JHTPZJHYRRCOBY-RUZDIDTESA-N 478.574 3.478 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)n1 10037374 AUDLNTMZHMWJND-OAQYLSRUSA-N 459.554 3.286 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(OC)c(Cl)c3)=C2C(=O)OC)cc1 10273585 IPYMMZPAYYPTTG-FQEVSTJZSA-N 494.953 3.002 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12420582 DBUQSELEUYQLQD-UHFFFAOYSA-N 483.384 3.083 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2)cc1 12639095 XCUFZDGFVPTCAU-UHFFFAOYSA-N 456.593 3.477 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 12691923 HDLNHDIVNUPGJP-SFHVURJKSA-N 471.604 3.337 0 40 JGAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 12697660 DYCFUENKCAIKRX-CLJLJLNGSA-N 498.535 3.407 0 40 JGAB O=C(Cc1ccc(Br)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 12786270 SHRQRQLFMFEKRO-KRWDZBQOSA-N 456.340 3.436 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 12937655 NYPAPDXEKVRWFZ-CYBMUJFWSA-N 452.338 3.116 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)s3)o2)C1=O 12978100 GWXNDWZLYNIKOG-SFHVURJKSA-N 477.296 3.257 0 40 JGAB COCCn1c(SCC(=O)NCc2ccc(C(=O)O)cc2)nc2sc3c(c2c1=O)CCCC3 13138004 SDNXUPLWAOSHEN-UHFFFAOYSA-N 487.603 3.090 0 40 JGAB CCn1cc(C(=O)NCCC(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 13626591 UUBAKWGOZOZJRE-INIZCTEOSA-N 488.544 3.099 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 13960532 ZBHONEJHHKSWRI-DEOSSOPVSA-N 494.567 3.187 0 40 JGAB Nc1nc(COC(=O)C[C@@H]2Sc3ccccc3NC2=O)nc(Nc2ccc(Cl)cc2)n1 14245534 OCBOBIYYBYGPEY-HNNXBMFYSA-N 456.915 3.397 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 14932545 GRBRNPAMQBMGSG-UHFFFAOYSA-N 454.533 3.058 0 40 JGAB C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15514423 XMVFDHBAXDRTQD-HNNXBMFYSA-N 456.395 3.468 0 40 JGAB O=C(c1ccccc1Br)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 17170775 JFDAJIZVEMHOIQ-UHFFFAOYSA-N 471.398 3.164 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(=O)(=O)N(C)C)c1 20244962 MEUCAJYDESUPBG-UHFFFAOYSA-N 498.571 3.284 0 40 JGAB COc1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@H]2CCS(=O)(=O)C2)cc1OC 20744951 YEMZJZLIPIMTQA-IBGZPJMESA-N 489.615 3.352 0 40 JGAB CCN(CC)[C@@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1cccc(OC)c1 22700781 ADVPSWBTWCBYAO-CTNGQTDRSA-N 479.668 3.357 0 40 JGAB CCN(CC)[C@@H](CNC(=O)c1ccc(OC)c(S(=O)(=O)N(CC)CC)c1)Cc1ccccc1 23172835 CLKDAODOZDTWFD-JOCHJYFZSA-N 475.655 3.409 0 40 JGAB O=C(Cc1ccc2c(c1)CCCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 23224167 OWAAFDUXVNRJAD-UHFFFAOYSA-N 483.634 3.368 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)CC1 23635288 PSZMBYBMMPKDQP-MRXNPFEDSA-N 455.536 3.262 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)ccc21 23640487 TYZQQQVQXARIAN-UHFFFAOYSA-N 454.017 3.072 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCn3c(S)nnc3-c3ccc(F)cc3)CC2)cc1 24752448 MTTSFORMMMKBNI-UHFFFAOYSA-N 453.543 3.314 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 28296205 CWBBQNXBSQLSKD-VOMPUTFMSA-N 486.496 3.018 0 40 JGAB C[C@H]1C[C@@H]1c1ccc(CN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C2CC2)o1 30152420 AGBFQYUEOFKREQ-CVDCTZTESA-N 471.623 3.042 0 40 JGAB Cc1[nH]c2ccccc2c1[C@H](C(=O)O)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31810156 HPROAQZXCUNKHB-RUZDIDTESA-N 460.534 3.438 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1 32126511 BFZWWKJARVLZIN-UHFFFAOYSA-N 470.595 3.135 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2OC)C(C)C)c1 32774451 BBQBAPGZQLEOKJ-KSFYIVLOSA-N 472.538 3.346 0 40 JGAB COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32888448 AOWZWJQVDFNBFF-OAQYLSRUSA-N 469.534 3.004 0 40 JGAB COC(=O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)o2)cc1 35225361 MIQTVOMNNQAGGC-BOPFTXTBSA-N 450.403 3.206 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F 39996294 NWQIZGNWKHMNNR-JYXVMXAKSA-N 472.557 3.183 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)OCCCS(=O)(=O)c3ccccc3)CC2)c(C)c1 40153095 CSMFQGJVOQCMJM-UHFFFAOYSA-N 493.647 3.420 0 40 JGAB O=C(CSc1nnc2c(=O)n(-c3ccccc3)ccn12)Nc1ccc(Br)cc1 46047361 CDAUSJLEHHNNBW-UHFFFAOYSA-N 456.325 3.374 0 40 JGAB COc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc1 48326841 QFHJVKMPSFEEAM-HSZRJFAPSA-N 484.574 3.065 0 40 JGAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)NC3CCCCC3)CC2)c1 49001732 UZKWGCZMBOHVHC-UHFFFAOYSA-N 463.625 3.330 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1cc(F)cc(F)c1 51316899 DCDKHSRWCZFTNJ-UHFFFAOYSA-N 460.238 3.237 0 40 JGAB CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CN2C)CC1 57774412 GKUWVUVTUGDHML-VDGAXYAQSA-N 454.537 3.186 0 40 JGAB COc1ccccc1C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3scnc3C)[C@@H]2CO)cc1 72321203 ANHVQALIERVYQI-AUSIDOKSSA-N 467.547 3.173 0 40 JGAB biogenic,in-vitro COc1ccc(CCN2CN(c3ccccc3OC)c3nc(C)c(C)c(=O)n3C2)cc1OC 95481449 BXHZYBRHBYOYBE-UHFFFAOYSA-N 450.539 3.497 0 40 JGAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n(C)c1C 100861067 YNIBWUPOZUNNAO-FCQUAONHSA-N 479.624 3.266 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cc(Br)ccc1O 105938945 CQDCSFGCGJQBPM-UHFFFAOYSA-N 489.355 3.334 0 40 JGAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1 106783711 WYNSGHZLRPWJBO-JWGURIENSA-N 482.558 3.348 0 40 JGAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(OC(F)(F)F)c1 139091829 AUNLFTBPRJSQKQ-SMDDNHRTSA-N 465.432 3.112 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 222627032 JYIZFEFQWGLLNO-UHFFFAOYSA-N 462.568 3.010 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1 223640505 LMUZFOLHYZEOMS-IBGZPJMESA-N 464.609 3.456 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCC1 223864490 WTBGUPBKTVHONO-OAHLLOKOSA-N 482.649 3.088 0 40 JGAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)s1 224122512 PZVJKOQWGJITHG-UHFFFAOYSA-N 456.600 3.077 0 40 JGAB O=C(CC(c1ccccc1)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224469902 WELOSMLPXHULJO-UHFFFAOYSA-N 494.613 3.425 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 224493640 FJWXZLUBFXNWCG-QFIPXVFZSA-N 487.666 3.301 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224532228 RERAPFKJECECSU-QFIPXVFZSA-N 489.638 3.022 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1OC 224734459 PPFZTHRIODSLIT-LBPRGKRZSA-N 474.630 3.097 0 40 JGAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1C 225175726 GBDHRRBRQYEDHC-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 225406329 BDEWEUUSVOHGHQ-MSOLQXFVSA-N 458.555 3.423 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225472967 NVLFGGYSMYHJMN-FQEVSTJZSA-N 481.618 3.402 0 40 JGAB Cc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1 225556039 ZTWBDXSSLPFQDT-KRWDZBQOSA-N 474.970 3.416 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225582081 ITRDZHPPEQQBSV-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccccc2)cc1 225664627 DYHWYOWOSRIHAO-UHFFFAOYSA-N 450.567 3.103 0 40 JGAB CCOc1cc(CNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1OC 225825246 KQYVDCKVSOEYCW-UHFFFAOYSA-N 476.595 3.136 0 40 JGAB COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225998888 HTPGNNLYELNPJW-XMMPIXPASA-N 494.569 3.153 0 40 JGAB O=C1CO[C@]2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)C2)CN1c1ccc(F)cc1 257220697 DLTDZUYWSWMVKY-DEOSSOPVSA-N 456.489 3.048 0 40 JGAB CCOc1cc(CN2CCC[C@H](Cc3nccnc3-c3ncc[nH]3)C2)ccc1OCC(=O)O 257296308 RCDYXEXBMZZWTO-QGZVFWFLSA-N 451.527 3.184 0 40 JGAB Cc1cc(OC[C@@]2(O)CCCN(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc(C)c1Cl 257314127 UVKVJDUMNUMOBI-XMMPIXPASA-N 460.958 3.208 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccc(Cl)cc1)O2 260848541 MTGAVTNCPJIRHP-HXUWFJFHSA-N 466.987 3.360 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260934105 XURMIYYKWBSBLR-LJQANCHMSA-N 477.602 3.090 0 40 JGAB CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 299888799 YEESKJGWJFYOOK-IBYSXVJGSA-N 496.670 3.427 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 408587512 DFWOCGQWPFDRSF-UHFFFAOYSA-N 466.943 3.159 0 40 JGAB COC(=O)c1c(NS(=O)(=O)c2ccc(Br)s2)sc2c1CCN(C)C2 408614906 JPXPOWSYXPJZMX-UHFFFAOYSA-N 451.389 3.147 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3C2=O)s1 408682352 GDKRAXFHHWAIPO-UHFFFAOYSA-N 456.867 3.096 0 40 JGAB CN(Cc1ccc(OCC(=O)NCCSCc2ccccc2Cl)cc1)S(C)(=O)=O 408705982 SAQRJFBMHNYBKS-UHFFFAOYSA-N 457.017 3.160 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)CC1 409025959 BVWFKYQBPXKYQT-UHFFFAOYSA-N 458.580 3.246 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409059345 WOFXIHNLTSMBDB-WAUWHALJSA-O 464.929 3.373 0 40 JGAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409155034 PTUIJRAFMGFQJF-FBCYGCLPSA-N 472.475 3.116 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370043 JWRZQBOXVHWICG-UHFFFAOYSA-N 468.535 3.131 0 40 JGAB O=C(N[C@@H](Cc1ccc(O)cc1S(=O)(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21 604972152 VFNJSZZIGZLFDW-NRFANRHFSA-N 483.498 3.173 0 40 JGAB CCCNC(=O)CN1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 2037885153 OKZXYRYOXLOVSF-UHFFFAOYSA-N 460.578 3.472 0 40 JGAB Cc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C[C@H]2CCCO2)ccc1-n1cnnn1 934103 INTFZRKXXPYGSD-OAQYLSRUSA-N 455.584 3.464 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1OC 1324877 IXDLJTRDNOHOKU-UHFFFAOYSA-N 480.586 3.423 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 2341660 MFEWOASOCGWVJY-AWEZNQCLSA-N 470.624 3.072 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 2454210 XHZAAVNLHZCGDE-YDLHNXBPSA-N 451.910 3.088 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(OC)c1 3343460 ACNZYBZSPKZLKK-UHFFFAOYSA-N 461.536 3.227 0 40 JGAB Cc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3431796 VNZXQVFANKDVIF-UHFFFAOYSA-N 464.543 3.220 0 40 JGAB COc1ccc(CCNC(=S)N(CCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC 6321801 HHHGILWGYBCYBY-UHFFFAOYSA-N 469.607 3.074 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 8635433 JAYUCDQTXKRROK-DSKINZAPSA-N 499.662 3.263 0 40 JGAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)cc1 8880186 YFHXPONFHMIXMR-VBKZILBWSA-N 495.985 3.172 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1 9217420 JHAPJFSUPARYIK-HSZRJFAPSA-N 498.601 3.425 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 9224855 GQIQBTBRCURNFD-KRWDZBQOSA-N 484.603 3.396 0 40 JGAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CCNC(=O)c3ccccc3F)n2C)sc1C 9303220 DFAMNTZOAWSLBS-CYBMUJFWSA-N 462.576 3.119 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(c2cccc(Cl)c2)CC1 9378783 XQTOOWULMWKRTM-UHFFFAOYSA-N 462.941 3.044 0 40 JGAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cccc(NC(C)=O)c4)nn23)cc1OC 9415509 PFIOFJXVSNWANJ-UHFFFAOYSA-N 478.534 3.498 0 40 JGAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9462768 FGQQXPIOYDCERH-UHFFFAOYSA-N 484.603 3.141 0 40 JGAB O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccc(F)cc2)CC1 9601640 XVKATKQVUKVMEF-UHFFFAOYSA-N 456.537 3.133 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1 9665435 IBOQEVKEVTZTFG-UHFFFAOYSA-N 493.738 3.287 0 40 JGAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)cc1 9714390 AYAZPZJGYGOXIW-UHFFFAOYSA-N 454.534 3.359 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1OC 9742268 XPXYZEFCPCDYQZ-HXUWFJFHSA-N 485.580 3.398 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccnc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 10383309 TYKQYPJGYDFVRS-UHFFFAOYSA-N 481.983 3.047 0 40 JGAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2c1CCC2 11131833 XYAUDKUIYQEDIL-UHFFFAOYSA-N 492.619 3.462 0 40 JGAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)NCc1ccccc1 12482874 UIYCAVADDFIACN-DQEYMECFSA-N 487.648 3.472 0 40 JGAB biogenic,in-vitro O=C(Nc1nnc(-c2ccccc2Br)[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1 12553195 PHSSFGWKABMUBS-UHFFFAOYSA-N 476.356 3.271 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c2c[nH]c3ccccc23)cc1 12567416 YTBGHVMRVMJAGF-NRFANRHFSA-N 489.553 3.269 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12644423 PJYMKMBWDXRZPX-UHFFFAOYSA-N 479.562 3.067 0 40 JGAB COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1OC 12778046 KVLRVWZOSBSUAB-QHCPKHFHSA-N 494.375 3.479 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1 12818775 KPJGTKZGWBPIKI-GFCCVEGCSA-N 459.494 3.370 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)ccc1Br 12853121 UZQIDNJUEZYCDC-OAHLLOKOSA-N 491.411 3.062 0 40 JGAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccccc2Br)n(-c2ccccc2)n1 12979296 HLPRJUIMRGEVKV-UHFFFAOYSA-N 456.344 3.452 0 40 JGAB C[C@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NCc1ccc2c(c1)OCO2 13056532 CEYBTWOYLCFGCH-INIZCTEOSA-N 488.496 3.193 0 40 JGAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCCc3ccccc3OC)c2)S1 13135133 YOAGKYUUUXZIIB-OAQYLSRUSA-N 482.606 3.336 0 40 JGAB CCOc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](CC)C(=O)NCc2ccco2)cc1 13151025 JPEGCMVCVYWDJG-QHCPKHFHSA-N 499.589 3.085 0 40 JGAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)[C@@H](C)Cc2cccs2)cc1 13163916 SUXUJKNNWSLVCD-KRWDZBQOSA-N 490.589 3.169 0 40 JGAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498690 GFGBGDVDEZRTCK-JOCHJYFZSA-N 466.542 3.162 0 40 JGAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499589 CODOBWPOQRSYOQ-NZQKXSOJSA-N 496.612 3.217 0 40 JGAB CC1=NN(C(=O)CCCCC(=O)N2N=C(C)C[C@@]2(O)c2ccccc2)[C@](O)(c2ccccc2)C1 13757064 XKFMHXJZESXJHR-CLJLJLNGSA-N 462.550 3.454 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)NCCn3ncc4c(N5CCCCCC5)ncnc43)c2O1 17242899 YBELBAZLNRXNSG-UHFFFAOYSA-N 464.570 3.115 0 40 JGAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)CC1 18474425 YGWOQQTUDJWISB-UHFFFAOYSA-N 453.539 3.398 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19501976 PVKNRVDUDLZVDG-RNLGNXJRSA-N 494.544 3.068 0 40 JGAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 19816320 KNVYCEINNUDURW-UHFFFAOYSA-N 490.969 3.372 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1C 20017360 WTRNPLLGZWOXJK-IBGZPJMESA-N 476.595 3.128 0 40 JGAB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)c(OC)c1 20233995 KLTBBWFACUQDJO-UHFFFAOYSA-N 466.559 3.484 0 40 JGAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308838 BBCHPYUBMHZECL-NRFANRHFSA-N 482.920 3.110 0 40 JGAB C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20467036 KGKFNNVECBJWGB-WVGCIGGVSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro CC(C)N(C(=O)[C@@H](C)OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)n1)C(C)C 21604396 DFZHUXMKIXAQFP-RTBURBONSA-N 477.602 3.463 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OC 22531306 RKTCPMSWCDPBPK-UHFFFAOYSA-N 460.596 3.213 0 40 JGAB COc1ccc(CCNC(=O)CN2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1OC 22631013 CPQDJIDIVPCSGX-UHFFFAOYSA-N 486.663 3.365 0 40 JGAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccccc1C(F)(F)F 22909070 QPADKBPQIPMMME-UHFFFAOYSA-N 496.555 3.204 0 40 JGAB C[C@H](NC(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc(-c2ccccc2)cc1 22914041 UUERBMBDMJBFTN-FQEVSTJZSA-N 487.629 3.418 0 40 JGAB COC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 23128274 XKPPLGNPCPMADM-KRWDZBQOSA-N 494.529 3.398 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 23567515 WMJCXNSMDYGNRJ-GOSISDBHSA-N 499.995 3.496 0 40 JGAB Cc1ccc2nc(-c3ccccc3)c(CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)n2c1 23983691 MLKINJOWHHFUIH-UHFFFAOYSA-N 465.579 3.421 0 40 JGAB CN1C(=O)c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2C1=O 24021232 OXXXMIOCURQYCA-UHFFFAOYSA-N 469.563 3.048 0 40 JGAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 25962800 WLOMCQWJAUCTKP-UHFFFAOYSA-N 485.578 3.466 0 40 JGAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2n[nH]c(=O)n2CCc2ccccc2)C1=O 26268357 KDRWLFIKFLNYRL-LJQANCHMSA-N 454.527 3.267 0 40 JGAB O=C(C[C@@H]1SC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O)Nc1nccs1 32597731 JSBBINNSRJBZHL-NSHDSACASA-N 458.443 3.193 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)Nc1ccc(Br)cc1 32640207 CVKZAWUUQFSNCR-NVXWUHKLSA-N 498.399 3.302 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1 32882044 OKTPWSNEQBRUCK-JOCHJYFZSA-N 455.942 3.139 0 40 JGAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc12 35528758 NXKIXJPJPOOZLN-UHFFFAOYSA-N 482.585 3.326 0 40 JGAB Cn1cc(C(=O)N2CCOCC2)c(O)c1-c1nc2cc(NC(=O)c3ccccc3)ccc2n1C 36366851 FEKMYCQKSPJBNO-UHFFFAOYSA-N 459.506 3.009 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN1C(=O)c2cccc3cccc1c23 38757261 AQAZAHDHERXWNQ-UHFFFAOYSA-N 465.531 3.232 0 40 JGAB CCCN(CCC)C(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N(CCC)CCC)cc2)C1 39404055 LIAFNJYSOQANIQ-LJQANCHMSA-N 451.633 3.499 0 40 JGAB CCc1ccc(OCC(=O)Nc2cc(-c3ccc(OC)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 41156076 SLBRVRNMLGHZPA-IBGZPJMESA-N 469.563 3.498 0 40 JGAB CN(C)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)cc1 51316784 ACSNHNDEIRWVQB-UHFFFAOYSA-N 456.478 3.184 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318403 LRJRMERLCXTQCN-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415527 QEBFYPDONNBESP-VWLOTQADSA-N 478.593 3.387 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1 57426545 QQSRGYACCAQZRG-UHFFFAOYSA-N 466.494 3.009 0 40 JGAB Cn1nnnc1-c1cccc(NC(=O)C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCCC2)c1 65535455 SRIJAEFWBONOAX-UHFFFAOYSA-N 472.471 3.463 0 40 JGAB O=C(NCCCN1CCOCC1)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1 96037448 RBORNBSFFDXWHC-UHFFFAOYSA-N 458.566 3.237 0 40 JGAB COc1ccccc1N1CCCn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C 96306496 PABATTQRNIQQCU-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)/C=C\c2cccs2)c(=O)[nH]c(=O)n1Cc1ccccc1 96557781 KTVLKJDDKBXMQR-YPKPFQOOSA-N 458.543 3.475 0 40 JGAB CCC[C@@H]1[C@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C(=O)[C@@H]2ON1c1ccccc1 102734064 BZRJBFDWPMQDDN-KBAYOESNSA-N 486.546 3.498 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3\ccccn3Cc3ccccc3)cc2)C[C@H](C)O1 105512463 SFWRNUKOJPCFQZ-AXRDICOTSA-N 465.575 3.075 0 40 JGAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 111991704 ORPQEOSMDFBWJP-WWLNLUSPSA-N 464.905 3.396 0 40 JGAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)cc2Cl)C1 139086613 AAZCECYDDGEMDY-CMPLNLGQSA-N 450.326 3.378 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222584085 HLTPRXPRSLLANH-WMZHIEFXSA-N 491.629 3.356 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1C 222994474 LIPRYNXUPGXAJN-QHCPKHFHSA-N 452.532 3.276 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223035557 PYBOIBMQTZVMKN-HXUWFJFHSA-N 499.633 3.253 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1 223162090 UUTFMMZEUMYYIT-LBPRGKRZSA-N 474.630 3.097 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1C(=O)N1CCOCC1 223212700 FLIKMGSVSKJRSO-INIZCTEOSA-N 460.621 3.409 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NCCO)c2ccccc2)cc1OC 223460908 DZOIJOXCRVRKCU-SANMLTNESA-N 480.536 3.264 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 224089437 IIQGABOLBUWNSI-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CC(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(Br)c1 224234301 OBLANPOGQMZVGA-UHFFFAOYSA-N 499.427 3.397 0 40 JGAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224387000 VMNKKYVDZPWUBL-QHCPKHFHSA-N 476.595 3.222 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225050649 PGVUJMURGISLJD-GOSISDBHSA-N 480.030 3.092 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225065092 OJFGNWFRYQBGHS-NRFANRHFSA-N 473.639 3.219 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522682 XJZQNYBRAATVTC-NRFANRHFSA-N 473.639 3.320 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225523206 IOYBCMRKYMOMFW-FQEVSTJZSA-N 489.638 3.102 0 40 JGAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225654036 YUQKSROIMNMTMO-SFHVURJKSA-N 458.565 3.463 0 40 JGAB CCN1CCN(c2ccc(N)cc2NC(=O)c2ccc(I)cc2)CC1 226258983 BGYRJABLPLYGBW-UHFFFAOYSA-N 450.324 3.268 0 40 JGAB CCc1nnsc1C(=O)N(C)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257214927 CNZDWZFLYQWVDB-LGXWOOJXSA-N 459.612 3.170 0 40 JGAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)c3cccnn3)C[C@@H](Oc3ccccc3F)[C@@H]2O)CC1 257281571 OPWUKSUYWLHLGQ-LGKPFJOYSA-N 456.562 3.053 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3cc(C)ccc32)cc1 260905743 RZZCAILSYCBDAE-KBMIEXCESA-N 494.569 3.216 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 408619399 MDIRMBKRSDXBLJ-UHFFFAOYSA-N 499.564 3.426 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408652554 DINCVIPFYNFSMA-YSIASYRMSA-N 474.513 3.418 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCCCCC2)cc1OC 408772998 OUEVUTRGMHOHDM-UHFFFAOYSA-N 460.596 3.340 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 409120357 UBCWEINOJWKDTM-UHFFFAOYSA-N 451.976 3.439 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2CC)cc1 409167981 KHBAJOPTKMDWFP-CQSZACIVSA-N 474.612 3.131 0 40 JGAB CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OC 585273434 RDUYQSRMGRJAHI-MHZLTWQESA-N 499.583 3.315 0 40 JGAB O=C(O)CCC(=O)N1CCNC(=O)c2cccc(c2)Cc2cc(-c3ccncc3)ccc2OCC1 643575466 FXTHJKQOOAVHJN-UHFFFAOYSA-N 473.529 3.155 0 40 JGAB CCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1 869504 SBUHMTXJRKSATP-IBGZPJMESA-N 452.960 3.229 0 40 JGAB CCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccc(NS(C)(=O)=O)cc1 1222252 MHIPIGFMNYIBBX-GJZGRUSLSA-N 451.618 3.218 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2Cc1ccccc1 3406525 UDLQORDHKSEISZ-UHFFFAOYSA-N 465.941 3.356 0 40 JGAB CCOc1ccc(NC(=O)NCCN2CCN(C(=O)Nc3ccc(OCC)cc3)CC2)cc1 4722861 ZBCSTIWTVQLBFI-UHFFFAOYSA-N 455.559 3.455 0 40 JGAB NC(=O)c1c(NC(=O)CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2c1CCCC2 6073459 CMAMRHHMTXPLEE-UHFFFAOYSA-N 474.608 3.122 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(-c2cn3ccsc3n2)cc1 6153508 BWHNORWWHLPUFF-UHFFFAOYSA-N 488.616 3.326 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1 8613767 BCPDPJKMARZQJI-UHFFFAOYSA-N 480.974 3.181 0 40 JGAB aggregator CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 8918510 PICJEQCTODDFRP-VDGAXYAQSA-N 475.586 3.107 0 40 JGAB biogenic CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N(C)CC(OC)OC)c(=O)cc21 9033900 NBSNRQQBHSDJRI-SFHVURJKSA-N 458.555 3.001 0 40 JGAB biogenic COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(CCCN4CCOCC4)c(=N)c32)cc1OC 9159678 YHCUDZSWZNVIJK-QHCPKHFHSA-N 478.549 3.094 0 40 JGAB CCCc1cc(O)nc(S[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)n1 9225767 IDIOUJNWYNJYGX-IBGZPJMESA-N 458.565 3.254 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9283393 NWAHFOGPLLYPNS-UHFFFAOYSA-N 497.548 3.360 0 40 JGAB COc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)cc1OC 9329111 MZNCPDHBXUHRRA-UHFFFAOYSA-N 474.970 3.433 0 40 JGAB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CN4C(=O)c5ccccc5C4=O)nc32)cc1 9418549 XBLFJFNHTWYEFK-UHFFFAOYSA-N 452.474 3.490 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 9432051 WGBDCNYTDUYXSV-FUMNGEBKSA-N 469.419 3.311 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNC(=O)c2cccs2)cc1 9463922 KPIRHZLFFBVSFF-NRFANRHFSA-N 477.542 3.408 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 9464517 QIVVWNPFJGFGQP-QGZVFWFLSA-N 491.635 3.133 0 40 JGAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 9933649 PXIHSUFXARKIQG-UHFFFAOYSA-N 473.957 3.429 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1F 9970860 ZRPFIDLBYYPRBM-GTENMVSRSA-N 487.350 3.310 0 40 JGAB COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CSc2ccc(F)cc2)cc1=O 10255068 VGUWYILYNBXALS-UHFFFAOYSA-N 456.495 3.333 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 10542136 JYROEJHKQFGOIH-UHFFFAOYSA-N 468.934 3.086 0 40 JGAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@@H]1CCCC[C@H]1C 11243699 ZDEYALZKQPVXIG-JXXFODFXSA-N 471.019 3.367 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1C1CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 11379054 YRQBHBNLQHEMBB-UHFFFAOYSA-N 458.632 3.490 0 40 JGAB CCN1C[C@H](CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)Oc2ccccc21 12543651 YZLIQTMJERPDPW-DWACAAAGSA-N 486.572 3.353 0 40 JGAB COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1nccn1C 12602033 UTIUMDXTYWDNEM-HSZRJFAPSA-N 482.606 3.044 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)NCCCC(=O)OC)nnc2-c2ccccc2)cc1 12635364 NPCFDXUSKVRLDU-UHFFFAOYSA-N 454.552 3.495 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12884810 ZORVOHWQWGFJIC-UHFFFAOYSA-N 470.570 3.345 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12950316 DFFHHIPUYOKBGC-QGZVFWFLSA-N 463.987 3.390 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1c(C)nc2c(c(C)nn2C)c1C 12950830 MVHUVDJLHRYQPU-UHFFFAOYSA-N 465.554 3.085 0 40 JGAB Cc1ccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2C)cc1 12972728 WDYFTEBORWEDGN-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC[C@@H]4CCCO4)c3N2)cc1OC 13127855 BSGKMTJSQLLOLN-DHSIGJKJSA-N 454.449 3.469 0 40 JGAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnnn1-c1cccc(F)c1 13164151 GPZHYSOOHBCFIS-UHFFFAOYSA-N 451.505 3.091 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc(F)cc1 13501680 GSKPJTFYZPCYPH-UHFFFAOYSA-N 458.490 3.490 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1C 13502959 JKAMLHFZSBQRTL-QFIPXVFZSA-N 483.590 3.303 0 40 JGAB COc1cc2c(cc1OC)[C@H](C)N(CC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 13576716 JWOOSINYDZBMCL-INIZCTEOSA-N 450.539 3.059 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(C)c1 13941639 DDKFQRLIENWXFA-UHFFFAOYSA-N 456.948 3.371 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NCc1ccc(OC)cc1 13956415 HIHCQVHYNAAZOE-UHFFFAOYSA-N 453.568 3.205 0 40 JGAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(I)cc1C(=O)O 16363011 MDRZSCNRYIHNKE-UHFFFAOYSA-N 470.288 3.190 0 40 JGAB O=C(COc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 16472464 MHXDWKDMYQKUNR-UHFFFAOYSA-N 473.595 3.105 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCc3nc4ccccc4c(C)c3C(=O)OC)cc2C1=O 17724235 RQLCNZYFBCCYJT-UHFFFAOYSA-N 476.485 3.319 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1cccc(Cl)c1 19817732 UUEQHMLUKXKPJM-PMACEKPBSA-N 458.921 3.008 0 40 JGAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2)N1CCN1CCOCC1 19882240 SHUXDFQHFTUXSH-HXUWFJFHSA-N 469.335 3.433 0 40 JGAB CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 19936871 IXCBIFGKMHNGGU-UHFFFAOYSA-N 455.458 3.144 0 40 JGAB COc1ccc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)NC(C)(C)C 23774717 LLRXQAZSMZJVFI-FQEVSTJZSA-N 456.568 3.025 0 40 JGAB CCOC(=O)c1ccc2c(c1)n(CC(=O)N1CCC[C@@H]1c1ccc3c(c1)OCCO3)c(=O)n2CC 24774027 FFUYCNDRGNPJGZ-LJQANCHMSA-N 479.533 3.135 0 40 JGAB O=C(NCCCn1ccnc1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 28201882 FCHLRNXYQSVSDE-UHFFFAOYSA-N 463.357 3.267 0 40 JGAB O=C(CCc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 32736201 RFSXALNDLOZFTD-UHFFFAOYSA-N 475.586 3.408 0 40 JGAB O=C(NCc1cccnc1)C1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 32827984 AKZMKCYKNGEUFA-SFHVURJKSA-N 474.483 3.008 0 40 JGAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)C1=O 32907129 XOQWSPOUHVVXIV-LJQANCHMSA-N 468.457 3.292 0 40 JGAB O=C(CN1C(=O)/C(=c2\sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1cccc(Cl)c1 33305391 ZFEGJXUWGPLUHR-DQRAZIAOSA-N 486.940 3.466 0 40 JGAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 33325570 ZPXNHCSWTWZBNX-FQEVSTJZSA-N 483.590 3.208 0 40 JGAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 39479282 ZTRFDJZORWZGSR-KSJZQUJJSA-N 469.601 3.498 0 40 JGAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)n3c2)cc1 44169891 MJOBXWLVKBHVSW-UHFFFAOYSA-N 485.422 3.414 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2Cc1ccccc1Cl 56952749 UCMWAKJSJKKWDA-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57594942 OHLHVAJWEDRNQN-HSZRJFAPSA-N 494.596 3.393 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1 67255667 UQGRCEDBXJWHNM-UHFFFAOYSA-N 463.519 3.084 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccc(C)cc3C)CC2)nc1N 67336264 DFNKJOARUNSVCG-UHFFFAOYSA-N 488.013 3.497 0 40 JGAB CCOc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97943544 ZJNAMODJMQGICA-QFIPXVFZSA-N 495.967 3.200 0 40 JGAB CCOc1cccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)CC)C2=O)c1 100887684 IJMGJSVAHLTLDQ-HXUWFJFHSA-N 454.523 3.216 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 101166267 KEWVOKLWERUXPV-ZWKOTPCHSA-N 461.400 3.036 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2CCCN21 101341854 SWBABFAMGUFWIL-CROMWVBPSA-N 466.335 3.189 0 40 JGAB COc1cc(Br)c(/C=c2/s/c(=C\C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1O 102971076 IPRYNOUVSIKPLI-XQOSQXNJSA-N 466.740 3.059 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 222391470 YEDNSQYZGKGOQI-OAHLLOKOSA-N 466.319 3.142 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223409632 BTHXTOOPKHYEAA-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223437593 IIOKQTDBHQTEJA-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224040774 BACQEIZUFAYHRO-LLVKDONJSA-N 452.945 3.492 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224323320 OVUGIYGGCSLGLZ-HXUWFJFHSA-N 466.003 3.050 0 40 JGAB COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 224505358 NTOCWJHATURHIA-RUZDIDTESA-N 496.585 3.464 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224653895 LSWDVQSVHCEERQ-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CC(C)Sc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1 224996019 KGOBORMCZIVJAV-UHFFFAOYSA-N 458.606 3.358 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(C)ccc3OC)S(C)(=O)=O)ccc21 225115537 KHVKGHNWXHCBLO-CQSZACIVSA-N 463.581 3.193 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 225116164 PELNBBHZQMTOLS-NSHDSACASA-N 455.508 3.154 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 225431212 OSIIGZRCVMHPFK-QGZVFWFLSA-N 483.565 3.431 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225671731 AQWCFKUYOUUZHX-UIFIKXQLSA-N 474.001 3.171 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)C(C)C)c1 245228101 DHDUDGLZWACJAD-JOWRDOSLSA-N 477.671 3.412 0 40 JGAB O=C(CN1C(=O)c2ccccc2N[C@@H]1c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257199139 UPGAOGYLXBYTDH-UDJSKEQPSA-N 454.530 3.061 0 40 JGAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)Cc3cc(Cl)ccc3OCc3ccccc3)[C@H]2O)CC1 257217670 DAAQFVMOZHKQLO-DGWZTRNLSA-N 472.029 3.407 0 40 JGAB O=C(N1CCOC[C@@H](Cc2cn3ccnc3cn2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257241293 HXNBQCGCOLAJBF-SFHVURJKSA-N 454.958 3.149 0 40 JGAB COc1cc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2cc1OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC 263583569 KFHLYAUADACOEL-ZIAGYGMSSA-N 484.457 3.266 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1OC 408586790 BVNVOQGWODJTIQ-QGZVFWFLSA-N 497.013 3.125 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc4ccccc4c3)CC2)c1C 408594951 RKQHTWFKSIUKGC-FQEVSTJZSA-N 451.592 3.472 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 408630975 YRSJCZZWDWHXOQ-UHFFFAOYSA-N 470.547 3.486 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)N[C@@H](C)c4ccccc4)cc3)C(=O)[C@H]12 408670009 WWBJLYBZVBRJNV-AEDCAOEMSA-N 458.514 3.422 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 408671618 ZNXBDWIMZRZQNU-YHURMRGJSA-N 480.948 3.464 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccncc2)cc1Cl 409389609 HSCLHFDYLHLVEN-UHFFFAOYSA-N 473.982 3.293 0 40 JGAB C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC(=O)[C@]5(O)C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 524729533 XRTVQZVQFIZUBV-ILSFQADHSA-N 462.627 3.059 0 40 JGAB biogenic O=C(NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C1CN(C(c2ccccc2)c2ccccc2)C1 524730211 ZVBIJEJFLHDBLD-RDGATRHJSA-N 482.628 3.105 0 40 JGAB biogenic CC(=O)N1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 585274831 OZZXUBOIAWQMRE-NDEPHWFRSA-N 492.620 3.135 0 40 JGAB Cc1ccc(Br)cc1NC(=O)CNC(=O)CNC(=O)c1cc2c(s1)CCCC2 588699503 DLWUXUWOIPGDNG-UHFFFAOYSA-N 464.385 3.183 0 40 JGAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4ccc5c(c4)CCC(=O)N5C)CC3)cc2NC1=O 591526354 HXCQLUBRUNLAHY-OAHLLOKOSA-N 476.533 3.442 0 40 JGAB O=S(=O)(c1cccnc1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 618256892 NIFOVMMWSFRBKP-UHFFFAOYSA-N 470.517 3.192 0 40 JGAB Cc1nc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)no1 643558538 PQCXQTOHTLQLNL-JOCHJYFZSA-N 495.624 3.045 0 40 JGAB COc1ccc([C@@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)cc1 1547139006 YKYOCGHVCRMXQD-CTNGQTDRSA-N 462.502 3.254 0 40 JGAB biogenic C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 1889003323 XFIUNRVUFRRWGB-JHCJBZKISA-N 477.686 3.223 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 1099451 HYSLSYUVJJDEJO-SFHVURJKSA-N 451.548 3.410 0 40 JGAB CCCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC 1820077 LRPWHHUWAGYXOP-JWGURIENSA-N 463.559 3.227 0 40 JGAB Cc1c(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 2116994 YRQBQYGXTWDHEN-MRXNPFEDSA-N 450.274 3.468 0 40 JGAB biogenic Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2130026 MXGSVROLGUVQLK-QFIPXVFZSA-N 490.512 3.358 0 40 JGAB biogenic Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2130338 YJAXREVEYXNNRU-BTYIYWSLSA-N 478.501 3.485 0 40 JGAB biogenic O=S(=O)(NCn1c(=S)n(CNS(=O)(=O)c2ccccc2)c2ccccc21)c1ccccc1 3146420 IFPJOBRMWYZHKN-UHFFFAOYSA-N 488.616 3.044 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3430096 QAAVPTRIZXBXGD-DEOSSOPVSA-N 490.585 3.298 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501050 LJMSLXMLMBSTJR-IBGZPJMESA-N 454.531 3.091 0 40 JGAB CN(Cc1ccccc1)c1nc2c(c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)n1C 8654332 JETXOUYNYLTSKY-UHFFFAOYSA-N 458.349 3.425 0 40 JGAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1cnn(-c2ccccc2)c1 8880927 WCUBYHXDHPQTKX-UHFFFAOYSA-N 488.013 3.381 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccco3)c2)cc1 9139716 ONHPRIRTFPVQOA-UHFFFAOYSA-N 457.508 3.178 0 40 JGAB COc1ccccc1NC(=O)Cc1nnc(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)n1C 9304234 OYZVINNJSMPFOZ-ZDUSSCGKSA-N 450.524 3.095 0 40 JGAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1Cl 9415729 YDVXJTFTKVRMPQ-IBGZPJMESA-N 495.022 3.390 0 40 JGAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 9495221 WNMJNUWULHVOLS-AREMUKBSSA-N 479.533 3.482 0 40 JGAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 9562346 LZNFHCYLOIUMDE-UHFFFAOYSA-N 466.625 3.423 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)C(=O)Nc1ccc(Cl)cc1 9662448 BDUHCWPTAVCDBR-ZDUSSCGKSA-N 459.351 3.420 0 40 JGAB CCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 9987096 VRRFZIYRBJKRQE-UHFFFAOYSA-N 478.567 3.067 0 40 JGAB CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 10119386 LQDNUETZYAPPJE-UHFFFAOYSA-N 493.607 3.181 0 40 JGAB CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10430680 UPSQISHXSPIIHE-UHFFFAOYSA-N 495.889 3.304 0 40 JGAB COc1ccc2nc(NC(=O)c3cccc(NC(=O)CSc4nncn4C)c3)sc2c1 10894551 SKVSLINIDOUYHD-UHFFFAOYSA-N 454.537 3.417 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)sc2c1 11914930 PKZKRXQECYTEOG-UHFFFAOYSA-N 460.924 3.151 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C)C(=O)NC3CCCC3)n2)cc1 12701448 BGJFCGSEIOQDCH-QGZVFWFLSA-N 450.518 3.268 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccsc3)no2)ccc1OC 12736853 YJNZRTMURGGWQG-UHFFFAOYSA-N 451.526 3.194 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)N2CCOCC2)cc1OC 12899467 UZHOVCRUQFOKIP-XZOQPEGZSA-N 470.566 3.065 0 40 JGAB O=C(CNC(=O)c1ccc(Br)o1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 12933974 ISYQDRMFKSKUBY-UHFFFAOYSA-N 464.297 3.305 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 12992904 ATYRZQHPJNEIHF-UHFFFAOYSA-N 456.564 3.176 0 40 JGAB CCOc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](CC)C(=O)NCc2ccco2)cc1 13151026 JPEGCMVCVYWDJG-HSZRJFAPSA-N 499.589 3.085 0 40 JGAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1F 13502964 JUWLLAFVLWVJIF-OAQYLSRUSA-N 487.553 3.134 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 13679439 CQUWUNJXPABNAW-AEFFLSMTSA-N 494.013 3.350 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCc4ccncc4)cc3s2)cc1 13726718 VUDAXCUHHUXCIE-UHFFFAOYSA-N 454.533 3.431 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1sccc1S(=O)(=O)N1CCOCC1 14115583 QUOTYPCKHJPVIS-UHFFFAOYSA-N 487.607 3.006 0 40 JGAB CC1=NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1CC(C)C 15867727 YBIBGYSWEOBTPT-UHFFFAOYSA-N 454.596 3.228 0 40 JGAB CCn1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839131 LAXXSDJVWAVJKC-UHFFFAOYSA-N 459.525 3.256 0 40 JGAB O=C(NCc1ccc(F)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16845858 ZGXTYDRHHDIRPT-UHFFFAOYSA-N 459.568 3.328 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 17041427 RIGIXCHDFLEDJL-UHFFFAOYSA-N 458.971 3.384 0 40 JGAB CCN(c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1 19937936 YEAIOHBNGOHLCM-UHFFFAOYSA-N 468.531 3.326 0 40 JGAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F 20734051 LTUQKCKRMZDPOB-YOEHRIQHSA-N 472.489 3.260 0 40 JGAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F 20745142 VIGUUJUOLFZSDR-DOTOQJQBSA-N 485.379 3.263 0 40 JGAB Cc1cc(Cl)ccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22228966 BJHDSGXQQCFLEH-UHFFFAOYSA-N 463.987 3.120 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1cccc2ccccc12)N1CCOCC1 23107726 NXLBEWSCWWSSCY-HSZRJFAPSA-N 451.954 3.299 0 40 JGAB CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4cccc(F)c4)c(=O)n3c2c1 23126222 VOPLCJSEXSNUHJ-UHFFFAOYSA-N 485.519 3.185 0 40 JGAB CNC(=O)c1ccc(CN(C)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 23936406 YUXXEIANGOGAAJ-HHHXNRCGSA-N 456.546 3.126 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 24342404 XEODBGRDWJDWQL-LIRRHRJNSA-N 452.960 3.388 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2cc(Br)ccc2=O)cc1 32745392 RORUUVZWSBRERO-UHFFFAOYSA-N 482.400 3.203 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(C)c(=O)c1n2C 33287675 JSYJOGKITUTDIT-UHFFFAOYSA-N 495.580 3.014 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O 34705353 CXCJOSSPENIZKA-CXUHLZMHSA-N 490.266 3.002 0 40 JGAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3ccccc3C(=O)OC)c(=O)c3ccccc32)n1 38487332 GUVHRNAQEOSQKL-UHFFFAOYSA-N 498.495 3.436 0 40 JGAB NC(=O)C1CCN(c2nc(NCc3ccco3)c3cnn(-c4ccc(Cl)cc4)c3n2)CC1 40266651 ZNKYJJMVJUSYBS-UHFFFAOYSA-N 451.918 3.376 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399365 SCZFBIMJBJFHHK-MRXNPFEDSA-N 481.896 3.408 0 40 JGAB O=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077502 SYXYJYVCXIOOHQ-UHFFFAOYSA-N 465.966 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(-n2ccnc2)cc1 44841813 LXBYSSBJGKVRTN-UHFFFAOYSA-N 468.579 3.376 0 40 JGAB CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1 57671718 YZFSOXDFTYQHEU-JOCHJYFZSA-N 472.590 3.215 0 40 JGAB CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N[C@@H]3CCCN(Cc4ccccc4)C3)cc(C3CC3)nc21 59850150 HGQGUIZVYKKFAW-HXUWFJFHSA-N 475.593 3.013 0 40 JGAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(CCc3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 62620725 JYISRZJLUQITTG-BVAGGSTKSA-N 481.549 3.181 0 40 JGAB O=C(O)C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1 62637596 WWAVYPQMIBHHCM-LJQANCHMSA-N 486.999 3.009 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCCc1ccc(Cl)cc1 67197358 PMBSHLITOSTCCN-UHFFFAOYSA-N 486.757 3.333 0 40 JGAB CCOC(=O)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 79207207 HCZYCJQBQANUAE-UHFFFAOYSA-N 475.306 3.224 0 40 JGAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1 89858365 ITGVMOHVFRGWAL-DENIHFKCSA-N 498.567 3.467 0 40 JGAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 101953208 IVPGAULDPUIBKM-WGSOIVSCSA-N 498.626 3.409 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513702 FJMWXYDYEBSDBJ-ZYQDXHPFSA-N 481.508 3.465 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 138748966 GQRRNZQIJGFECT-LJQANCHMSA-N 452.507 3.405 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223035102 FQQGGICONBOMIP-IBGZPJMESA-N 489.638 3.102 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCOCC1 223668123 IGYICCKVQRCQNA-QGZVFWFLSA-N 474.579 3.001 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223708730 XYSRYTJJDAOCBQ-YADHBBJMSA-N 464.547 3.195 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224359205 ZPORVAIBCSFAKU-LBPRGKRZSA-N 470.523 3.280 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225082068 GCVDRNJVRKZGPK-NRFANRHFSA-N 480.030 3.440 0 40 JGAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CCCC2 225134222 MXNNXNUIXSOCRI-UHFFFAOYSA-N 450.582 3.159 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1NC(C)=O 225827679 NRFPCLSZNAUINP-HNNXBMFYSA-N 463.581 3.077 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 260799261 PRFQXLYUHXQXKR-GOSISDBHSA-N 477.602 3.087 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408665911 QWCKXUBVMJGXGT-WBNGOHOVSA-N 460.530 3.119 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1 408671457 YDQSKHCUALBPKC-ZMMDUFCOSA-N 478.501 3.035 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(NC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408826303 LEXNASLPQLMFPV-XOYGFPHKSA-N 475.570 3.065 0 40 JGAB CN(c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 409115272 IFPOGMYWHWGSBK-UHFFFAOYSA-N 491.566 3.056 0 40 JGAB Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(Br)cc1 585265458 MJABZRFQCYHIAR-UHFFFAOYSA-N 487.379 3.229 0 40 JGAB Cc1ccc(C)c(OC[C@H](O)CN2CCN(C[C@@H](O)COc3c(C)ccc(C)c3C)CC2)c1C 641939843 OTYYAPIQMFERTR-CLJLJLNGSA-N 470.654 3.334 0 40 JGAB O=C(c1cc2cccc(F)c2[nH]1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554731 LRFWBJRVSAVCNJ-SANMLTNESA-N 465.525 3.440 0 40 JGAB O=C1CC[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643571064 UNGADGKPMMBYBO-NRFANRHFSA-N 489.975 3.396 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 913868 HMRXLWJTNODWEX-NRFANRHFSA-N 454.548 3.409 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)NC3CCCC3)n2)cc1Cl 1361803 VECMUYPUEDLANM-UHFFFAOYSA-N 474.974 3.162 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C(C)(C)S[C@H]21 2125415 OLLDCLFDLZHGPH-SIKLNZKXSA-N 456.520 3.097 0 40 JGAB biogenic COC(=O)c1cc(OC)c(OC)cc1Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 2161365 YHASDGWANMIAES-UHFFFAOYSA-N 467.478 3.031 0 40 JGAB biogenic Cc1sc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n(C)c(=O)c2c1C 2663994 GNUULMWCIYPLDD-UHFFFAOYSA-N 469.592 3.140 0 40 JGAB Cc1nnc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1Cc1ccccc1 3363645 SZWUOOMKGJVAKO-UHFFFAOYSA-N 450.973 3.423 0 40 JGAB O=Cc1c(I)cc(I)c(O)c1I 4792446 PYEXBDXARWXOHC-UHFFFAOYSA-N 499.811 3.019 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(C)cc1 8605178 WWJSISOJAYCTEK-UHFFFAOYSA-N 458.561 3.355 0 40 JGAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 8635146 KFUCSOKLNWDDET-VOJFVSQTSA-N 476.293 3.406 0 40 JGAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c1 9011885 SMZOTIRQWLZNKV-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](C(=O)NN3C(=O)NC4(CCCCC4)C3=O)[C@H]2c2cccs2)cc1 9167384 DRCREXMRGIPKHH-PXNSSMCTSA-N 466.563 3.437 0 40 JGAB CC(C)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9215997 ZBVXRALEAFWXMO-ZDQHKECQSA-N 451.954 3.349 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)C[C@H](C)O1 9466099 TUELFRNOWWUTJW-STQMWFEESA-N 452.916 3.119 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ncnc3sc4c(c23)CCC4)c1 9509342 PZRMMENNMVMOST-UHFFFAOYSA-N 460.581 3.228 0 40 JGAB CCn1c(SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)nnc1N1CCOCC1 9516788 YCXNZKXSJJMMRP-IBGZPJMESA-N 461.588 3.333 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Cc4ccccc4Cl)CC3)cc21 9550295 BAVPBKWQDGBWES-UHFFFAOYSA-N 471.916 3.403 0 40 JGAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 9641043 LMKJZYPXOXUUOM-OAQYLSRUSA-N 460.328 3.388 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9728900 PIJCFTASEGRQMR-UHFFFAOYSA-N 462.369 3.344 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 9839899 ISNLRVRKPBAYMF-UHFFFAOYSA-N 467.499 3.323 0 40 JGAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1CC(F)(F)F 9847283 OYKJLKQWVBTWEX-UHFFFAOYSA-N 477.530 3.058 0 40 JGAB Cc1cccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12 10187098 NGRLUDPWUSFWJB-INIZCTEOSA-N 476.649 3.168 0 40 JGAB NC(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 11361509 WMUPKOVAYKGYKZ-GOSISDBHSA-N 468.897 3.188 0 40 JGAB O=C(c1cc(N2CCCCS2(=O)=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 12195500 LZEXZCQCIYTAQU-UHFFFAOYSA-N 451.951 3.372 0 40 JGAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1 12480975 JQQQPEQCHBSWHQ-RLWLMLJZSA-N 487.560 3.398 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@@H](C)C(=O)NC[C@@H]3CCCO3)nc2c1 12548591 HDCKJIHVEOWBLL-GJZGRUSLSA-N 491.591 3.413 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(F)c1 12559345 LUAYYIGBQDVAJX-NRFANRHFSA-N 474.533 3.005 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)CC1 12599127 CNQGJHYWQXMNPL-SFHVURJKSA-N 483.952 3.295 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CSc1ccc(S(=O)(=O)N3CCCCCC3)cn1)OCO2 12633669 XWPDCBCEVURQOS-UHFFFAOYSA-N 491.591 3.308 0 40 JGAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@@H]2C(N)=O)c1C(=O)N1CCCCC1 12922218 AZNGFYOCIMEHKK-GOSISDBHSA-N 454.596 3.238 0 40 JGAB CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 13041731 KCROABZMDXAENC-UHFFFAOYSA-N 477.892 3.299 0 40 JGAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 13073387 BWQHZKKDVPOOJL-VFNWGFHPSA-N 453.509 3.317 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 13096630 KWWLURUWCUVXFM-HXUWFJFHSA-N 464.543 3.398 0 40 JGAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1cc(C)nn1-c1ccccc1)(C3)C2 13108574 URXNQEMHUSSUDG-VINFYQEGSA-N 450.539 3.138 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686354 LZLNMFDKNHEGCG-RXVVDRJESA-N 494.013 3.432 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)nc2ccc(Cl)cc12 15482077 OXYUWWBIDRQCBE-UHFFFAOYSA-N 487.796 3.390 0 40 JGAB O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCN(Cc2ccccc2)CC1 16848321 HGJZCNURDGUMFH-UHFFFAOYSA-N 470.620 3.221 0 40 JGAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(Cl)c2)cc1 16955076 XHCQTHDZXKVDHG-UHFFFAOYSA-N 455.927 3.189 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Cl)ccc2F)sc(C(=O)NC)c1C 18799641 RWOAQJGGQNNYRZ-UHFFFAOYSA-N 456.879 3.181 0 40 JGAB O=C(OCc1ncc(-c2ccc(F)cc2)o1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 18958547 ROVBYTVPSBMPOA-KRWDZBQOSA-N 455.467 3.137 0 40 JGAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1OC 20456252 FCVPHESLIAPKKQ-UHFFFAOYSA-N 462.568 3.159 0 40 JGAB S=C1N(Cc2ccccc2)CN(CCN2CCOCC2)CN1c1nc2ccccc2s1 20503743 MVNXMBMXSWNBDL-UHFFFAOYSA-N 453.637 3.453 0 40 JGAB O=C(CCN1c2ccccc2Sc2ccccc21)NNC(=O)c1n[nH]c(=O)c2ccccc12 21037958 FSGPAHHGUFKDRH-UHFFFAOYSA-N 457.515 3.377 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1ccccc1C(=O)c1cccs1 21480493 ILCSOYXUPGZMJN-UHFFFAOYSA-N 466.515 3.208 0 40 JGAB O=C(CN1CCN([C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)CC1)NC1CC1 22785281 XAOWERRVDZQGJZ-JOCHJYFZSA-N 460.500 3.281 0 40 JGAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc(F)cc3)nc12 22998673 PGWWVXQHBRDFOO-UHFFFAOYSA-N 459.543 3.361 0 40 JGAB C[C@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1ccc(Cl)cn1 23674962 IYWGXQJHSCHUFP-QSLFRCLVSA-N 464.950 3.132 0 40 JGAB CC(C)(C)OC(=O)NC1(CNC(=O)c2ccccc2S(=O)(=O)N2CCOCC2)CCCCCC1 25311836 DWNVMHVLVYIAHQ-UHFFFAOYSA-N 495.642 3.055 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c1C 25460882 ZPIZXWOWIRTYKR-JOCHJYFZSA-N 483.634 3.176 0 40 JGAB Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 25883077 TUQQNXLTKNPLGR-UHFFFAOYSA-N 486.443 3.249 0 40 JGAB Cn1nc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c2ccccc2c1=O 28684151 XJRMVHNAITUTCE-UHFFFAOYSA-N 459.506 3.212 0 40 JGAB CCOC(=O)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)F 36083118 CAQJWISJKQZUQM-ZWCUEREDSA-N 474.439 3.323 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)C1 36093626 NHXXEOOQKFCLIE-SVFBPWRDSA-N 469.607 3.340 0 40 JGAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1F)C(C)C 36584343 OAQHDLKVNYIFQD-NVXWUHKLSA-N 453.312 3.166 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3ccco3)N(C)C)ccc2Cl)C1 37477907 VXPAFVRYQWSTSR-QAPCUYQASA-N 453.992 3.386 0 40 JGAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cc(C)ccc4C)CC3)=C2C(=O)OC)cc1 57415221 HSXISZDUEQZBGR-VWLOTQADSA-N 462.594 3.469 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 58161348 QEOUHDMKTFKUII-IUYQLWOBSA-N 463.987 3.294 0 40 JGAB C[C@@H]1CN(CC2CCN(CC(=O)Nc3cccc(I)c3)CC2)C[C@@H](C)O1 58224414 HKVRWPAIAMZYBL-HZPDHXFCSA-N 471.383 3.051 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCSCC3)c2)CC1 65565163 ZZBXVGZUTWVLSO-UHFFFAOYSA-N 495.070 3.082 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCSCC2)cc1 68604680 BUXGCRMDLBHEQZ-UHFFFAOYSA-N 468.666 3.122 0 40 JGAB CN1C[C@H](NC(=O)c2nc3ccccc3s2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 96113319 KBWDONJIBYGXJK-RTBURBONSA-N 479.606 3.097 0 40 JGAB biogenic,in-vitro COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)c(C)c1 97943535 VFCZPOZJMGHLPS-JOCHJYFZSA-N 495.967 3.118 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 101991517 TVCVPPNRISLJTA-NHCUHLMSSA-N 497.573 3.084 0 40 JGAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 104020362 MWSNNASQHQJKNN-HMFYCAOWSA-N 488.610 3.269 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222897181 GKAPMFXCSYTDND-MRXNPFEDSA-N 498.020 3.432 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(-n2ccnc2)cc1 223196733 WOXMAQIYHXRISX-UHFFFAOYSA-N 482.606 3.305 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223540155 CWNYUJVEMIBJSQ-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 223678630 PKWXOAHIKLXLPS-IRXDYDNUSA-N 484.363 3.167 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223698028 KDKAGQMVBZXLNR-QFIPXVFZSA-N 491.629 3.356 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1I 224074582 RXIGGFLLQRRHFY-UHFFFAOYSA-N 461.321 3.274 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 224074996 GDHJZTHXNIVKOV-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224174576 MCOUJZZSDOCSNT-HSZRJFAPSA-N 473.639 3.339 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1CCCCCC1 224515884 ZVCSWCQRYMMYMY-UHFFFAOYSA-N 465.660 3.185 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225018587 LQMPZQBKFRDEOR-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 226026642 DSASRMVTUGMFRZ-UHFFFAOYSA-N 472.538 3.350 0 40 JGAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(Cc1cccs1)[C@H]3C(=O)NC(C)(C)C 245230439 RMGBVVGIUKATAS-TVRJVCPRSA-N 479.602 3.261 0 40 JGAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1)N1CCOCC1 257246335 ITQABDSXVPMLHN-DEOSSOPVSA-N 494.560 3.064 0 40 JGAB O=C(O)CCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(Cc2ccccc2)CC1 257309560 UBKJEIIEQFUFBS-PHPOKGTFSA-N 484.568 3.011 0 40 JGAB COCCNc1nc([C@H]2CCCN(CC(=O)Nc3c(C)nn(C)c3C)C2)cc2ccccc12 257324853 WQMHVLKCMXFFNH-FQEVSTJZSA-N 450.587 3.462 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(OC)cc2)cc1 409060016 UNQMJAOTBJYHKV-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)cc1OC 409388503 LWDUCRXZULBAFT-UHFFFAOYSA-N 490.578 3.072 0 40 JGAB Cc1sc(-n2cnnn2)c(C(=O)NCC[C@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c1C 583652507 BDJYJAYESFEBIK-JKSUJKDBSA-N 479.603 3.103 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2cccn2)CCO1 585284190 HNANZUPMAFNCQL-SANMLTNESA-N 496.995 3.262 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C(=O)c2ccc(Br)cc2)n2ccccc2=O)cc1 819345 IRONGURSBVZAMT-HXUWFJFHSA-N 455.308 3.360 0 40 JGAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c23)C1 1331937 BKXYSJYQDDFIBI-ZDUSSCGKSA-N 454.552 3.414 0 40 JGAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 1792720 ZLYBHBDCZSXJIR-UHFFFAOYSA-N 454.346 3.489 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1 2308871 ROYMRAVJTHZLMO-SQWSFHKJSA-N 499.386 3.266 0 40 JGAB COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1 2796824 DWVHCIKPTYDDQH-UHFFFAOYSA-N 454.317 3.388 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1cccc2ccccc12 3227555 YTKBGSJZFHRZSV-UHFFFAOYSA-N 453.516 3.209 0 40 JGAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC(C)C)C(=O)NC1CCCC1 6631383 SKWUUMPYVOMVSF-KRWDZBQOSA-N 487.626 3.343 0 40 JGAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3ccccc3)ccc(=O)n1C2 8263761 TWBRLGYJAAWYJY-FUHWJXTLSA-N 467.522 3.048 0 40 JGAB biogenic,in-vitro Cn1c(NCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 8934180 FSWFHPQSMRCPAR-UHFFFAOYSA-N 488.331 3.130 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)C1=O 8941809 LWMCALBBGGQVHS-AREMUKBSSA-N 491.617 3.450 0 40 JGAB Cc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116392 IWPBIOWUJUCKTN-UHFFFAOYSA-N 478.574 3.295 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 9315515 AZYCRODBHIMMPZ-UHFFFAOYSA-N 499.589 3.275 0 40 JGAB Cc1oc2cc(O[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9336598 IADOVLPIRZMDOV-DLBZAZTESA-N 471.531 3.307 0 40 JGAB COCCn1c(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)nnc1-c1ccncc1 9373314 INOQMGQEXVOXBL-UHFFFAOYSA-N 459.400 3.413 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc2ccccc2o1 9466766 LJPXIBYUWNRBRV-LQYUOIDQSA-N 462.911 3.390 0 40 JGAB Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)cc1S(=O)(=O)N(C)C 9511170 AMIAYNQQOZYYLA-HXUWFJFHSA-N 467.547 3.044 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 9631792 JRXTZXUYIIMYEU-UHFFFAOYSA-N 496.014 3.125 0 40 JGAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 9667602 ZOSVBXYNDBMJBB-UHFFFAOYSA-N 468.564 3.345 0 40 JGAB COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9746139 WQMXLFGMEXWXPX-NRFANRHFSA-N 487.622 3.309 0 40 JGAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C[C@@H]1CCS(=O)(=O)C1 9763853 TURGENBWAZQRDT-INIZCTEOSA-N 460.552 3.500 0 40 JGAB COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9795827 VYWHBMQJEHCMMO-UHFFFAOYSA-N 496.585 3.324 0 40 JGAB COc1ccc(N(C(=O)c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)c(OC)c1 9833920 LEABZBCXQACQGG-HNNXBMFYSA-N 452.326 3.424 0 40 JGAB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCCOC)ccc1OC(=O)c1cccs1 9971195 VBGYUSKTGZIWBI-IBGZPJMESA-N 476.576 3.348 0 40 JGAB Cc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl 10450042 FCZGUPLAFHLYIQ-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCCC2 11117534 YWIWVIPBYNUQMD-UHFFFAOYSA-N 479.599 3.294 0 40 JGAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11564123 HMNOVXLLRQYPIY-UHFFFAOYSA-N 458.971 3.243 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)c3cc(Cl)c(OCC(N)=O)c(OC)c3)CC2)c(OC)c1 11969870 KOKZLZPUWVSBRF-UHFFFAOYSA-N 490.940 3.168 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(F)cc2)cc1OC 12371351 YHTSPIADRYDVHV-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccs2)CC1 12594159 ZXWPDXDGYMOZCT-MRXNPFEDSA-N 452.623 3.166 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2cc(OC)c(OC)cc2C)NC(=O)N[C@H]1c1ccccc1 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40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 408596557 RLJYSPAEDGXVPX-HNNXBMFYSA-N 497.577 3.222 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408659865 SXXUSWPOVRVVQH-OAHLLOKOSA-N 478.332 3.231 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 408666620 OCZOBMGGYNURJP-UHFFFAOYSA-N 484.505 3.331 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1 409060769 VUMKEPXWDIPELM-YZJHEVQWSA-O 458.538 3.418 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc(Br)c2O)C1=O 409245196 OUMJHEWKYNQHMS-VGOFMYFVSA-N 480.702 3.348 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 409377223 GVWULBMIYCQSPF-GIFBIUIXSA-N 479.529 3.444 0 40 JGAB Cc1cc(C)c(C)c(OC[C@]2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)c1 585282436 KBEVNOZEEAANHL-HHHXNRCGSA-N 472.601 3.225 0 40 JGAB COc1ccc(CCN(Cc2ccccc2)C(=O)N[C@@H]2CCC[C@@H]2CNS(C)(=O)=O)cc1 1681716041 QMMGZMOFVJOBKS-FYYLOGMGSA-N 459.612 3.167 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c1 913622 PBHLRRZNKLGMGO-OAQYLSRUSA-N 454.548 3.409 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931304 QXIHUBWNLRPDRU-KRWDZBQOSA-N 497.646 3.337 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5c(F)cccc5F)CC4)nc32)cc1 1324580 PAOAOSXNVFNYBK-UHFFFAOYSA-N 464.476 3.169 0 40 JGAB O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(Cl)cc2)CC1 2975383 KCIXYBDBEIBRFD-UHFFFAOYSA-N 472.954 3.180 0 40 JGAB CCn1cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)c(=O)c2ccc(C)nc21 3375722 ZJKPNFCHLPDVJH-GOSISDBHSA-N 451.523 3.362 0 40 JGAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1F 3410940 ZMXXKJKQMWQQBM-UHFFFAOYSA-N 486.477 3.193 0 40 JGAB COc1ccc(CCNC(=S)N(CCCO)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC 6443391 DIQCQZFELKZJKW-UHFFFAOYSA-N 469.607 3.155 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnnc1-c1ccc(C)o1)[C@@H](CC)C(=O)NC(C)(C)C 6551559 NQYKBRGSYYWLQH-KRWDZBQOSA-N 468.558 3.367 0 40 JGAB COc1ccc(OCCNC(=O)c2ccccc2OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 8439777 DKQNUYIWYFWONK-UHFFFAOYSA-N 477.517 3.480 0 40 JGAB CCCc1n[nH]c2c1[C@]1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C(=O)OC)=C(N)O2 8568296 UOXZRQLAPJLNFV-VWLOTQADSA-N 462.481 3.070 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12 8586197 BCJPYSNZIZUSSP-LJQANCHMSA-N 484.574 3.286 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8738862 ADQFQCKUIGKLLR-JOCHJYFZSA-N 477.634 3.078 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccc2c(c1)OCO2 9137703 LXQBQGQRARBWBA-QGZVFWFLSA-N 485.496 3.208 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1Cl 9190901 GZVAFUVLMGNBKH-INIZCTEOSA-N 461.971 3.425 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9315415 AFRGNUGLOBXOMK-UHFFFAOYSA-N 457.442 3.292 0 40 JGAB Cc1cccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 9336533 VNSRZYUTTHQIQH-UHFFFAOYSA-N 487.622 3.414 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9403100 IFNDNOFEUXNGAL-UHFFFAOYSA-N 457.486 3.297 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccccc1 9548578 VWPJNYCPNNWQJH-LJQANCHMSA-N 472.636 3.234 0 40 JGAB C[C@H]1CCc2c(sc3nc(SCC(=O)N(C)CC(=O)NC4CC4)n(-c4ccccc4)c(=O)c23)C1 9588766 YAWNNVNUCOCSAM-HNNXBMFYSA-N 496.658 3.401 0 40 JGAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)CC1=O 9633737 ARLDDEUETVEETF-KRWDZBQOSA-N 456.974 3.400 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2O1 9634657 GQYUSCOKHGQSDO-UHFFFAOYSA-N 487.574 3.380 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(C(=O)OC)cc2)sc2c1CCN(C(=O)OCC)C2 9639250 KYYLFEQILYPSON-UHFFFAOYSA-N 460.508 3.478 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2cccc3ccccc23)n(C)c1=O 9707561 GFGYVVNSDXWBBF-UHFFFAOYSA-N 468.492 3.151 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccc(F)cc2)cc1 9763302 YNZKWIBWCOITRU-LJQANCHMSA-N 457.527 3.349 0 40 JGAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1oc(-c3ccccc3)cn12 9789635 MWFXGXIHGYCNDD-UHFFFAOYSA-N 451.280 3.419 0 40 JGAB COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCC2)c(C(=O)OC)c1C 9971102 SEOWJLJWTPJNCO-UHFFFAOYSA-N 480.564 3.103 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 12140401 ZPPZMYOXWYJNCG-UHFFFAOYSA-N 483.594 3.204 0 40 JGAB O=C(Nc1ccc(NC(=O)[C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1)c1ccco1 12414576 MCGMUIXKUOVTJR-QGZVFWFLSA-N 480.424 3.219 0 40 JGAB Cc1noc(C)c1CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 12808070 SCZWNNUXTZBRIL-UHFFFAOYSA-N 458.609 3.485 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)cc2)CC1 12934044 ARCAKEPIBTVJRY-BBTUJRGHSA-N 450.601 3.347 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1 13073589 NFAWJFPZPLTJDI-UHFFFAOYSA-N 489.648 3.443 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(Cl)cc4c3OCOC4)c2)C[C@@H](C)O1 13146482 MOKSWKADLDNHMF-GASCZTMLSA-N 481.954 3.361 0 40 JGAB Cc1ccccc1[C@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13149023 XVZXTJMDKKBOLL-KRWDZBQOSA-N 456.520 3.101 0 40 JGAB O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc(Br)o1 13513016 MZARWLBWIHIURI-SDNWHVSQSA-N 484.144 3.434 0 40 JGAB CC(=O)N1CCN(C(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 21329667 YWPQPEBVBCFTSD-UHFFFAOYSA-N 497.539 3.290 0 40 JGAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2 22358758 LCGICLRXPXUFGK-INIZCTEOSA-N 466.563 3.353 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)cc1 22997492 MJJGTZZXTGHVLC-UHFFFAOYSA-N 491.610 3.273 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613374 DYRTVIRULFBEQT-UHFFFAOYSA-N 468.934 3.066 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cc(C)n(Cc2ccco2)c1C 25685406 XNHUZVHNRVIZJD-SFHVURJKSA-N 487.578 3.489 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\C4=Cc5ccccc5O[C@@H]4C)sc3nc2=O)cc1 26896313 CJBSMBDDDYDOKY-LGVXEURYSA-N 473.554 3.255 0 40 JGAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(Cc2c(F)cccc2Cl)CC1 29744710 STYZOKMIGWAQIW-UHFFFAOYSA-N 466.995 3.012 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)CC2 31239718 QVSMXJIYNSDYIW-QGZVFWFLSA-N 464.609 3.059 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1 32922216 YXJBOABSSQDPRI-HZPDHXFCSA-N 451.951 3.455 0 40 JGAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC1CCN(Cc2ccccc2)CC1 33026946 LIODOODIYKCUMJ-JOCHJYFZSA-N 455.624 3.328 0 40 JGAB COCCn1c(SCc2cc(=O)n3ccccc3n2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273997 UDRHZOTWMBUYOT-UHFFFAOYSA-N 473.558 3.349 0 40 JGAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nccs1 33483384 JCSFHCACDUUGON-UHFFFAOYSA-N 481.401 3.178 0 40 JGAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)C1 36397602 AQNIHRPBSUCIQD-OAHLLOKOSA-N 455.964 3.181 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(OCCn3cccn3)c2)ccc1OC 40134867 VMLLLUDMDOXSMA-UHFFFAOYSA-N 472.567 3.254 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3cc4c(cc3OC)OCCCO4)n2C)cc1 64986929 XASUKWHYOLADFM-UHFFFAOYSA-N 456.524 3.391 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)OCc3ccccc3)co1)CC2 70666536 SRLYBBVDCZCUGG-UHFFFAOYSA-N 465.502 3.338 0 40 JGAB biogenic O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101500431 SMSMEHDAVNEYLX-CDLOMYRSSA-N 492.510 3.366 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513698 FJMWXYDYEBSDBJ-CXSMSNRLSA-N 481.508 3.465 0 40 JGAB NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 222822285 YAXZHBYQGGFMHJ-UHFFFAOYSA-N 499.976 3.137 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225540512 DAYZPJYMMUFOER-LJQANCHMSA-N 473.570 3.491 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655677 WFSITNQDRJOUIR-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB COc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1C(C)C 225723030 UUYNIPZSGJHOTP-UHFFFAOYSA-N 466.625 3.131 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NC(C)C)s2)cc1 225876742 VOAXYEVZLJVSET-UHFFFAOYSA-N 459.553 3.038 0 40 JGAB COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)CC2)cc1OC 226095487 PHNDEJSMUVKJEY-UHFFFAOYSA-N 476.533 3.253 0 40 JGAB Cc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)nc(N2CCOCC2)n1 257242894 IEQBEJOZBUXZIW-NRFANRHFSA-N 451.502 3.317 0 40 JGAB Cc1nc(NC(=O)CN2CCN(Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)sc1C 257271318 MXUYREPIRVNTIM-QFIPXVFZSA-N 493.681 3.231 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3ccc(CN4CCOCC4)cc3)CC2)cn1 257319509 VSWBYIPHXMRWOP-SANMLTNESA-N 491.636 3.164 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260878676 BULQVYNQKNLEHD-OALUTQOASA-N 477.602 3.232 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1CCCN1CCOCC1 260925525 UZZSQOPLOVCLRB-NQHRYMMQSA-N 483.682 3.374 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)CC1 408548123 PMWXBBOTBUSBLX-UHFFFAOYSA-N 459.568 3.327 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1C 408561188 RFIHBDHYNABEHP-HSZRJFAPSA-N 485.650 3.139 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc2ccccc12 408650563 BPRQYLPLOMSQKK-INIZCTEOSA-N 465.893 3.168 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c1 408666893 TVUKIUPDZVCZLC-BSWISCRUSA-N 460.486 3.220 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OCC 408700658 JUIRHLNFGQZUSR-UHFFFAOYSA-N 466.003 3.308 0 40 JGAB COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409194789 MINKUVUAXYISDB-LZYBPNLTSA-N 475.295 3.102 0 40 JGAB COCCN1C(=O)S/C(=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 409212136 PKLGWBBIHXHIHS-UYRXBGFRSA-N 454.504 3.473 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Br)c1OCC(=O)OC 409245407 SHGWHNSCXCZSMF-XNTDXEJSSA-N 488.356 3.472 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(O)c(I)c2)C1=O 409250314 NBLOYZIPBWZLTE-MHWRWJLKSA-N 491.285 3.091 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3n[nH]c4ccccc34)CCO2)C1=O 643555772 BOMXDKIUWGPIMW-MHZLTWQESA-N 476.577 3.428 0 40 JGAB C[C@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 702502 HNTLIWGDYHWCNE-HNNXBMFYSA-N 491.566 3.376 0 40 JGAB COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1C 2131779 SLHBVRVJPSYLRR-NRFANRHFSA-N 478.501 3.350 0 40 JGAB biogenic O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NCCc1ccccc1 3295626 CNWIZRQJTMAQJR-UHFFFAOYSA-N 455.543 3.484 0 40 JGAB O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCN(C(=S)NC2CC2)CC1 3331355 NKPNMXNPHFKGOT-UHFFFAOYSA-N 473.245 3.099 0 40 JGAB CCCN(C(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3422175 KDLQUKOEWQVTSG-UHFFFAOYSA-N 459.506 3.187 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 5706816 PGOQBJBMASKTEL-DHIUTWEWSA-N 462.502 3.042 0 40 JGAB COCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nnc1-c1ccc(OC)cc1 6073859 QHIWVLZTCILSDX-UHFFFAOYSA-N 455.540 3.289 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)cc1OC 8593147 YCHAWQOCXUYRHP-UHFFFAOYSA-N 493.585 3.207 0 40 JGAB COc1ccc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2c1 8677359 CCEZZFNEIFCJLQ-QFIPXVFZSA-N 486.590 3.068 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1nnc(-c2cccs2)o1 8708110 LXZPZMWVXUUIFQ-JTQLQIEISA-N 462.534 3.328 0 40 JGAB CC[C@@H]1CCc2sc(C(=O)OCc3cc(=O)c4c(C)nn([C@@H]5CCS(=O)(=O)C5)c4[nH]3)cc2C1 8862426 RFBSQBXDEPAFSS-RHSMWYFYSA-N 489.619 3.326 0 40 JGAB Nc1c(N(C(=O)c2ccc(Br)o2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9125664 VDWAJTRMDREMMC-UHFFFAOYSA-N 473.327 3.112 0 40 JGAB COCCn1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc2scc(-c3ccc(F)cc3)c2c1=O 9141469 GFKYSAYRFDOLGN-MRXNPFEDSA-N 478.571 3.222 0 40 JGAB C[C@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1ccc(-c2ccccc2)cc1 9155143 GFXHJVSGJVZOIL-ROUUACIJSA-N 484.647 3.429 0 40 JGAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 9265076 PWHUCJGMOBMTJA-INIZCTEOSA-N 498.584 3.013 0 40 JGAB O=C(CSc1nc2cc(Cl)ccc2o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9402865 XEHRFJHMDPPNCI-UHFFFAOYSA-N 467.956 3.233 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)O[C@H](C)C2 9414382 DSSZSRLWMRKCRO-QGZVFWFLSA-N 464.566 3.005 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 9487066 FVTSJZZHBOHJFW-UHFFFAOYSA-N 454.486 3.111 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NC(=O)NC1CCCCC1 9492303 MWXJMDNWAIPFBZ-QGZVFWFLSA-N 487.578 3.216 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCCC1 9504284 JILIWDDKXDOBNC-UHFFFAOYSA-N 457.596 3.059 0 40 JGAB Cc1ccc(CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1 9600007 OFNRIKYMKXKJMC-UHFFFAOYSA-N 490.632 3.412 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CC[C@H]2CCCC[C@@H]2C1 9637194 ISZYXDQGYHVINQ-UYAOXDASSA-N 462.612 3.287 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@H](C)O1 9760925 HRIXCWNGKREIEN-HOTGVXAUSA-N 451.614 3.167 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 9824232 BMSFJLWJGCYDAX-LJQANCHMSA-N 494.577 3.080 0 40 JGAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1csc(N(C(C)=O)c2ccccc2)n1 10422523 ZJVXGVNFWZNKFP-SFHVURJKSA-N 451.570 3.075 0 40 JGAB Cc1ccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1 11397018 LPZWQKHLMBPRET-MRXNPFEDSA-N 455.536 3.324 0 40 JGAB CCCCn1c(=O)n(C[C@H](O)COc2ccc3ccccc3c2)c(=O)c2c1ncn2Cc1ccco1 12544395 DNQLVIGOIWXQKU-NRFANRHFSA-N 488.544 3.394 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccco3)n1Cc1ccccc1)C2=O 12549996 ZHPNTXAJTWYIJL-UHFFFAOYSA-N 494.577 3.210 0 40 JGAB Cc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N[C@@H]3CCCC[C@H]3C)c2=O)s1 12566054 BVYUHBVOBGALCB-MQPGCKNWSA-N 460.665 3.199 0 40 JGAB CN(C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 12567484 HAEMTEOYSBTOBM-MRXNPFEDSA-N 468.670 3.173 0 40 JGAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1 12597970 MSBRZQCXHNVSKL-KRWDZBQOSA-N 459.568 3.030 0 40 JGAB Cc1oc2cc(O[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccccc1 12599311 BPLHKQYVCSLOGX-FUHWJXTLSA-N 455.532 3.181 0 40 JGAB O=C(OCCN1CCCC1=O)c1ccc(Oc2ccc(C(=O)OCCN3CCCC3=O)cc2)cc1 12616066 TWYSGCGDKZGKKJ-UHFFFAOYSA-N 480.517 3.037 0 40 JGAB O=C(NCCOc1ccccc1F)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12802026 XCFLTQGSWUCGTE-UHFFFAOYSA-N 476.357 3.227 0 40 JGAB COc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)coc2c1 13030459 LATYWCWNOZIZQV-IYBDPMFKSA-N 458.536 3.421 0 40 JGAB COc1ccc(CCNC(=O)C[C@@H]2SC(CC(=O)Nc3ccc(C)cc3)=NC2=O)cc1OC 13096474 NZNLIPYDDPEKNY-FQEVSTJZSA-N 469.563 3.130 0 40 JGAB O=C1CN(C(=O)CN(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)c2ccccc2N1 13120816 HFFGYAPLYQAOJJ-UHFFFAOYSA-N 478.555 3.477 0 40 JGAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(I)cn1 13282882 IOWVOCIZYHCKTP-UHFFFAOYSA-N 492.136 3.341 0 40 JGAB COCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504261 YTMNNOFPAWVCEZ-OAQYLSRUSA-N 476.503 3.259 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4c(C)cccc4s3)n2C)cc1 13956405 ITVACPASGGMILD-UHFFFAOYSA-N 482.591 3.403 0 40 JGAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCC[C@@H]3O)cc2)cc1)N[C@H]1CCC[C@@H]1O 16401900 PCYNGPYFSHLBQV-BJESRGMDSA-N 452.555 3.347 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)nc2n1 18346441 KAFWZLWOFHPIRO-UHFFFAOYSA-N 495.030 3.300 0 40 JGAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1 19372239 YUEMGVORGBJNKJ-UHFFFAOYSA-N 485.382 3.473 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1 20193844 OPHIGWHQXIDQBM-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1 20463556 LPQYSZUGFPPBLY-ZEQRLZLVSA-N 471.642 3.345 0 40 JGAB biogenic,in-vitro Cc1csc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n1 21483061 WJXRSSQSUALHOB-UHFFFAOYSA-N 459.549 3.344 0 40 JGAB CCCn1c(COC(=O)c2cc(Cl)c3c(c2)OCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 22214328 BPFQFAHTOXXPTD-UHFFFAOYSA-N 493.969 3.478 0 40 JGAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCc2cccnc2)cc1 22232077 KXYPMULUQVSJAG-UHFFFAOYSA-N 459.955 3.396 0 40 JGAB CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(OC)cc3s2)c1 22998458 QDSYJXXOAZKUJQ-UHFFFAOYSA-N 489.619 3.078 0 40 JGAB CNC(=O)Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1 24749925 UYDMTYYIAGPWKN-UHFFFAOYSA-N 498.649 3.392 0 40 JGAB COC(=O)C[C@@H](NC(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O)c1ccc(C)cc1 24970860 UWVJEFFBNOULTQ-WOJBJXKFSA-N 454.548 3.133 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3COC)cc2)CC1 25009451 BTAKZBQKJDOIED-UHFFFAOYSA-N 457.552 3.158 0 40 JGAB COc1ccc(CN2CCN(Cc3nc(N)nc(Nc4ccc(Cl)cc4)n3)CC2)cc1F 28790131 JRDWPCKFHPJYML-UHFFFAOYSA-N 457.941 3.316 0 40 JGAB CC(=O)c1ccc(N2CCN(CCS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 32652523 XXKNHBVKFBLNMJ-UHFFFAOYSA-N 451.386 3.248 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 32748176 MCJYYYZRBWYGIU-UHFFFAOYSA-N 465.575 3.250 0 40 JGAB CCOc1ccc(NC(=O)COc2ccc(-c3noc(C)n3)cc2)cc1S(=O)(=O)N(CC)CC 32810235 FFFOJFVKEFRFSE-UHFFFAOYSA-N 488.566 3.492 0 40 JGAB Cc1ccc(OCc2nc(C(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)cs2)cc1 32901193 PFPTVHGOMXDDMZ-UHFFFAOYSA-N 451.548 3.433 0 40 JGAB COc1cc2[nH]c(=O)n(CCCCC(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC 38652109 NKKXMLNZOGGDNB-UHFFFAOYSA-N 479.455 3.213 0 40 JGAB CCOC(=O)c1cc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)ccc2s1 40082385 RTWAGZLJCBMZRW-UHFFFAOYSA-N 461.565 3.453 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3OC)c2=O)c1 57486436 HFCKELHIGSEPNE-UHFFFAOYSA-N 465.531 3.319 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67287700 WZUJILVFTDTLPF-XMMPIXPASA-N 470.614 3.207 0 40 JGAB C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)C[C@H](C)O1 72280743 MWIIUSLYGVFDMM-HOTGVXAUSA-N 458.540 3.055 0 40 JGAB O=C1CO[C@H](c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)[C@@H](CO)N1Cc1ccccc1 72321104 PSNHTXZMTKLEDZ-ILBGXUMGSA-N 466.559 3.090 0 40 JGAB biogenic,in-vitro COc1cccc(CNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)c1 97943713 GDGFCONYQNZORC-DEOSSOPVSA-N 489.576 3.035 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC 106108838 HYSUPVQSYXGOQT-UHFFFAOYSA-N 467.551 3.054 0 40 JGAB COc1cc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1OC(C)C 222798482 RHWIAGXRLRGWKA-UHFFFAOYSA-N 492.594 3.116 0 40 JGAB COc1cc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(C)(=O)=O)c(OC)cc1Cl 223003846 YECOVAQIIRJHMF-ZDUSSCGKSA-N 456.948 3.009 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223829422 RVKLSSHWDOVSRV-MRXNPFEDSA-N 499.555 3.204 0 40 JGAB COc1cccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 224036746 MBRDHHGBYGHEQY-UHFFFAOYSA-N 462.568 3.077 0 40 JGAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCOc1ccc(Cl)cc1)=C2C 224580068 KOODTKIQMXBBGV-UHFFFAOYSA-N 466.943 3.063 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224716272 QRKCBNDCBNLMOT-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(CN4CCCC4=O)cc3)ccc21 225732951 RJJKDJZTBSHJQK-UHFFFAOYSA-N 459.593 3.074 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1C 226060644 HBEUPZMABSFZJZ-UHFFFAOYSA-N 491.013 3.444 0 40 JGAB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(Cc2nc(CCc3ccccc3)no2)CC1 240178567 ZAHGQFGGSUYJFR-UHFFFAOYSA-N 495.583 3.422 0 40 JGAB CC(=O)N[C@@]12CCN(CC(=O)Nc3cccc(C)c3C)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257212515 CDUAMQAEVIULJM-XSBVVTFOSA-N 462.594 3.042 0 40 JGAB COc1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCCN1CCC(C)CC1 257275088 NNVVEGPQCQZKAC-VXKWHMMOSA-N 467.601 3.082 0 40 JGAB CC(=O)N1CCN(C(=O)c2ccccc2CN2CCOCC2)[C@H](c2ccc(OC(C)C)cc2)C1 257282218 OSXPYUGFCFMNOB-SANMLTNESA-N 465.594 3.352 0 40 JGAB CC1(C)CCC2(CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)CN1S(C)(=O)=O 257329103 XIKSVPMNKABALV-UHFFFAOYSA-N 459.559 3.143 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4nccn4n3)C2)cc1 257331669 XTTLIDKFOPYQLA-SFHVURJKSA-N 458.522 3.208 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 260845654 VPMXICBSCXJXEX-ZUOKHONESA-N 468.959 3.152 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 299817567 IXVMHGVQKLDRKH-XDJXJSKZSA-N 480.686 3.390 0 40 JGAB biogenic,in-vitro COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OC)c1 409198035 VETWCAIYPCWKTM-DJKKODMXSA-N 456.476 3.150 0 40 JGAB CC(C)CC(=O)N1CCCN(C(=O)c2cc(CC(C)C)nc(O)n2)CCNCc2ccccc21 643557245 KUNUZVNZHQJNMW-UHFFFAOYSA-N 467.614 3.396 0 40 JGAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 874746 KILSVWYGUJRUTC-UHFFFAOYSA-N 478.662 3.396 0 40 JGAB CN1O[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2[C@H]1c1ccccc1 1385836 BFLAQYWGPMNSCV-BZUAXINKSA-N 454.836 3.138 0 40 JGAB O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)Nc1ccc2c(c1)OCCO2 2636519 OOGZKDABNDULOG-UHFFFAOYSA-N 460.657 3.318 0 40 JGAB CC[C@@H](OC(=O)c1cn(CC)c2nc(C)ccc2c1=O)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 2751215 XTWOTZNDUMAHLW-QGZVFWFLSA-N 496.589 3.338 0 40 JGAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)NCc1ccc2c(c1)OCO2 3345796 HYKBFWUKNPUBAE-OAHLLOKOSA-N 458.565 3.323 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6074916 KNQANZYTLDNKSB-IBGZPJMESA-N 483.569 3.262 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccco1)n2CC 6346312 FZMNSMDHKYDJGA-UHFFFAOYSA-N 450.586 3.088 0 40 JGAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(CC)cc1 6501174 GLJPSWVGRKCYCT-KRWDZBQOSA-N 459.616 3.364 0 40 JGAB Oc1nc2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3 8772717 BOHJXZZTIBRQJP-NRFANRHFSA-N 468.583 3.342 0 40 JGAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 9218609 IBWUYXWFMGTWKW-UHFFFAOYSA-N 471.501 3.191 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2scc(-c3ccc(F)cc3)c12 9255014 IJQQUFAZMGKNLZ-UHFFFAOYSA-N 490.607 3.359 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)sc(C)c1C 9284419 NHULKFJIYHIOHW-UHFFFAOYSA-N 475.519 3.458 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 9442315 HXKUJIQBTVPLPO-OAQYLSRUSA-N 473.558 3.322 0 40 JGAB O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9643110 RKTQABRZUZVZIS-UHFFFAOYSA-N 452.536 3.312 0 40 JGAB O=C(Nc1ccc(F)cc1)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9835948 SLHNUJZSTVZFGA-UHFFFAOYSA-N 496.564 3.023 0 40 JGAB O=C(COc1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849301 BFCXUUNPAPCOCD-UHFFFAOYSA-N 483.507 3.230 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9948991 MBCPGIFLXAXSHN-CYBMUJFWSA-N 467.580 3.384 0 40 JGAB CCOc1cc([C@@H]2NC(=S)N(c3ccc4c(c3)OCCO4)C(C)=C2C(=O)OC)ccc1O 10353846 RCMDFAYKZWHOJC-NRFANRHFSA-N 456.520 3.445 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)cc1 12140647 KHPJBWUNQSXKHC-UHFFFAOYSA-N 483.571 3.407 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(F)c(C)c1)n2C 12535188 IRESDIQOIIPLST-UHFFFAOYSA-N 460.575 3.300 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 12642494 STAQSTNETLJUBM-HXUWFJFHSA-N 475.592 3.311 0 40 JGAB O=C1CN(C(=O)COC(=O)c2cncn2-c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2N1 12739709 BONQSKPTVNCTLR-UHFFFAOYSA-N 462.359 3.172 0 40 JGAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 12854907 BGUZKMHXRMUTLJ-ZKOIANSBSA-N 484.600 3.261 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(C(=O)N2CCCC2)cc1 12914756 OXIXNYVIZZGHCY-UHFFFAOYSA-N 499.633 3.426 0 40 JGAB CC(C)[C@H](NC(=O)COC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccc2c(c1)OCCO2 12938006 CCPVRFZKIOXYFV-QFIPXVFZSA-N 452.511 3.454 0 40 JGAB CCCn1c(=O)n(CC(=O)NCC(=O)Nc2ccc(Br)cc2C)c2ccccc21 12993543 KYUPRBNJDCCQJS-UHFFFAOYSA-N 459.344 3.039 0 40 JGAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)o2)cc1 13496124 FCPNWOFBQONEKH-UHFFFAOYSA-N 476.536 3.016 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)S/C(=C\C=C\c3ccccc3)C2=O)cc1 13658856 OCTFKILEBYHLNE-DURWOYGOSA-N 471.560 3.345 0 40 JGAB Cc1cccc(CNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c1 13671199 BVOQXONPKVNLTQ-UHFFFAOYSA-N 463.603 3.432 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCCC2)cc1 14095400 IWIUHESYUVYLBN-FPOVZHCZSA-N 477.652 3.111 0 40 JGAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 14917915 QHOLHZLJXFWJHD-UHFFFAOYSA-N 460.449 3.218 0 40 JGAB CN(CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1nc2ccccc2c(=O)[nH]1 14925961 CKJCGMUFNLRFCB-UHFFFAOYSA-N 495.889 3.124 0 40 JGAB CCOc1ccc2nc(NC(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1 16047665 QXGDZSOTSNVURO-CYBMUJFWSA-N 454.508 3.393 0 40 JGAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(OC)c3)nc2O)cc1 17308162 NVLDFPOLROMXRN-UHFFFAOYSA-N 475.548 3.153 0 40 JGAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 18105406 QYZLBSSLKARQDA-XMMPIXPASA-N 499.633 3.284 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1 18255377 DGZZYJKAICDJES-LJQANCHMSA-N 454.552 3.333 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 20081472 KDEYTGKHZSSGGN-UHFFFAOYSA-N 499.658 3.014 0 40 JGAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1cccnc1 20233795 JNYFIOIQHUPHHG-UHFFFAOYSA-N 460.353 3.356 0 40 JGAB O=C(O)c1ccc(N2CCN=C2N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 20366537 HRMFKMOAARCHIH-UHFFFAOYSA-N 453.852 3.450 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 20560275 UCNGDRJKOFETKL-QHCPKHFHSA-N 452.530 3.127 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(Cl)cc1 20637112 JQXGLQSUCRRGSF-VQTJNVASSA-N 458.921 3.008 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1 23942418 SWKFBJDXEQVRRC-SVMVAKDDSA-N 480.627 3.113 0 40 JGAB NS(=O)(=O)N1CCC(C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)CC1 32675029 JVIJXPACRKIAOI-UHFFFAOYSA-N 454.346 3.095 0 40 JGAB O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)c1sccc1S(=O)(=O)N1CCOCC1 32850666 QANOIIQMGGZVBS-UHFFFAOYSA-N 468.940 3.434 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33390605 JOMOFFNEGRWNLW-INIZCTEOSA-N 483.594 3.466 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc3n(C[C@@H]4CCCO4)c(=O)c4sccc4n23)cc1 35532260 MIOZHWPJXCYPFK-INIZCTEOSA-N 485.591 3.414 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 36083630 MUHUIFHJZNDJNE-MJGOQNOKSA-N 479.672 3.360 0 40 JGAB COc1cc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3n2C)cc(Cl)c1OCC(N)=O 40156346 FVIVOITYSVFMPR-GOSISDBHSA-N 456.930 3.467 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1 44842321 LUQBOBHFGAICMW-UHFFFAOYSA-N 468.579 3.376 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Oc2ccccc2)cc1 44950244 SIOWWHVPHIAUPQ-UHFFFAOYSA-N 458.561 3.481 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c(OC)c1 57313745 XOVNDSAHAFVHIX-UHFFFAOYSA-N 476.986 3.153 0 40 JGAB O=C(c1cnc2ccc(F)cc2c1N1CC(=O)N(CCc2ccccc2)C(=O)C1)N1CCCC1 67288018 BJULJBIIEMQASP-UHFFFAOYSA-N 460.509 3.028 0 40 JGAB CCCS(=O)(=O)N1CCc2ccc(NC(=O)C[C@@H](CC(=O)O)c3cccs3)cc2C1 96024602 GFEKJYCGUDIWIX-INIZCTEOSA-N 450.582 3.433 0 40 JGAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)ccc1OC 139118772 JAALKUXNDMMJES-ZIAGYGMSSA-N 459.934 3.265 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222868838 MRZKLYUJPKBLGY-LJQANCHMSA-N 491.629 3.390 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223165709 AIKNMUVKIUJWLU-NRFANRHFSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223826990 AGPXHDNVOFGZJB-GOSISDBHSA-N 485.581 3.153 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225044339 ZATQMJRKDMQNTC-WOJBJXKFSA-N 499.633 3.252 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 225381691 IASCLGIQQIDKTR-HSZRJFAPSA-N 458.555 3.425 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225433047 KSCQNDOBAIRRHF-XMMPIXPASA-N 487.666 3.446 0 40 JGAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225443797 WQTPSAJMPKTUFJ-AWEZNQCLSA-N 472.036 3.377 0 40 JGAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 225494025 FTQBEZVSMZGRMS-UHFFFAOYSA-N 458.606 3.465 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225591089 QIPHSNKDVZVWPI-INIZCTEOSA-N 483.993 3.042 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 260888181 JJMJQYJHBMPDDF-LJQANCHMSA-N 459.612 3.152 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1 408635838 HZXNTEXVAYNSJM-UHFFFAOYSA-N 499.555 3.430 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 408662795 PMIWVBYNBMMCEI-IBGZPJMESA-N 452.507 3.405 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408671599 ZGQNBGUCYDDZPM-UMWDTMKUSA-N 487.512 3.142 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 408713095 KCXQWPMITCXKQI-UHFFFAOYSA-N 456.351 3.033 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 408871078 XRBZJDFWQCVBCX-PZHBDVNGSA-N 463.559 3.137 0 40 JGAB NC(=O)C[C@@H](NC(=O)Oc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 408998729 NXETXWFEZTWELO-OAQYLSRUSA-N 452.507 3.493 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OC 409204842 KAYYUQKKGWFMIN-CJLVFECKSA-N 481.574 3.479 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 409319863 MVVVSQYSQRUPIS-UHFFFAOYSA-N 467.975 3.283 0 40 JGAB COCc1nc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n[nH]1 524734760 KMVPRQBPDZAFGX-QFIPXVFZSA-N 474.521 3.265 0 40 JGAB O[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCN3CCOCC3)c2)CC1 585281021 DGOHTYHRZNXXMI-SANMLTNESA-N 458.574 3.333 0 40 JGAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(I)cnn2C)cc1 2111038 SDCXAMZMVQUOEW-UHFFFAOYSA-N 486.335 3.108 0 40 JGAB CC1=C(C(=O)OC(C)(C)C)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1 2260624 IRUSBLUDFOWNSK-JOCHJYFZSA-N 493.354 3.407 0 40 JGAB O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)Nc1ccc(N2CCOCC2)cc1 3337726 YKUASQDWZNPHDS-UHFFFAOYSA-N 462.535 3.089 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC[C@@H]1COc2ccccc2O1 8724890 WYLAQYBSQLVQHC-RDPWEWGOSA-N 456.564 3.221 0 40 JGAB COc1cc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1OCc1ccccc1 8981220 OMJYTBQDRTYAFQ-UHFFFAOYSA-N 496.585 3.225 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc3c(c2)OCO3)c1 8995248 SCPRFDAMNOSJJU-UHFFFAOYSA-N 488.544 3.183 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)C[C@H](C)O1 9349208 XHTAYUZODSYJOU-GJZGRUSLSA-N 456.486 3.433 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1cc(C(F)(F)F)ccc1Cl 9412695 OKEKHQYJVFDCQZ-UHFFFAOYSA-N 480.809 3.486 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9468052 AZXOBNRUZZOIHQ-GOSISDBHSA-N 482.514 3.128 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)o1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9491779 FNAAKPROSMPWED-HNNXBMFYSA-N 453.561 3.316 0 40 JGAB CCn1c(CSc2ncnc3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9514355 ALNXOCMUNCKKQU-UHFFFAOYSA-N 469.592 3.313 0 40 JGAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 9641036 LMKJZYPXOXUUOM-NRFANRHFSA-N 460.328 3.388 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc(C(=O)OCC)c1 9955989 WUKATHGFVVVEMA-HXUWFJFHSA-N 452.507 3.070 0 40 JGAB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCCOC)ccc1OC(=O)c1cccs1 9971194 VBGYUSKTGZIWBI-LJQANCHMSA-N 476.576 3.348 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974401 SBXQUEFOJLGJPG-QGZVFWFLSA-N 481.412 3.217 0 40 JGAB O=C(CCCOc1cccc(Br)c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9986571 INUFHUQBDWEYIM-OAQYLSRUSA-N 489.366 3.119 0 40 JGAB Cc1c(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)sc2ccccc12 9986586 ZEAPXXBXDQKOKQ-UHFFFAOYSA-N 457.577 3.348 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H]3CCOC3=O)n2Cc2ccccc2)c1 10109572 ODUOLPRKKLCWKU-FQEVSTJZSA-N 486.619 3.432 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 10295981 YQMQSPGNYHJIJS-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 11379695 ANWSCJXQPXPPBF-JOCHJYFZSA-N 470.323 3.226 0 40 JGAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)c1 11914034 OLVNIZANZMAPLV-HNNXBMFYSA-N 456.358 3.254 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)cc1 12236847 GOBJTQORYSBIFQ-UHFFFAOYSA-N 485.953 3.375 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(Cl)cc1F 12843446 RQQCZZRQSZYSJN-UHFFFAOYSA-N 491.932 3.480 0 40 JGAB Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1 12998534 CEVXXMJOVJHPBN-UHFFFAOYSA-N 450.402 3.202 0 40 JGAB CCc1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 13038155 NKOMZPFANNLPTG-KRWDZBQOSA-N 450.004 3.086 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)[C@@H]2c2ccccc2)cc1 13062661 TUFDLBAEEQZKBC-CVJWPJSTSA-N 485.540 3.459 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572893 AOKHLVHBPLKJRH-NUJGCVRESA-N 485.631 3.489 0 40 JGAB Cc1cccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 13670530 ZEXQMDMVMLOVJL-UHFFFAOYSA-N 470.522 3.417 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)s2)cs1 14198240 DEIQCXVNSUQIOY-JOCHJYFZSA-N 468.560 3.026 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 15954140 FLDOKNRIKFIKLS-CCLHPLFOSA-N 484.593 3.093 0 40 JGAB biogenic COc1cn(CC(=O)Nc2cc(C)cc(C)c2)c(CN2CCN(c3ccccc3)CC2)cc1=O 17010745 XNJZTNAVUPSRCN-UHFFFAOYSA-N 460.578 3.435 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)c1 18089509 RCOHUQHWJZCRAB-LIONHTAISA-N 481.508 3.465 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)cc2c1 19928589 KDIQLARLSPQVIA-UHFFFAOYSA-N 480.634 3.136 0 40 JGAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19940970 VSZQUDALHDCWOJ-BKMJKUGQSA-N 499.619 3.222 0 40 JGAB CCOc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1 19950865 JEDXIOUXWFGLNR-PCLIKHOPSA-N 481.530 3.129 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 20019217 MNUXPRNHHXASSU-SFHVURJKSA-N 484.574 3.439 0 40 JGAB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc(OC)c1OC 20133807 WQJCSXAJOONYKL-FQEVSTJZSA-N 450.499 3.243 0 40 JGAB COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)Nc3ccccc3OC)c2=O)c(OC)c1 20151682 SCAIPWQKFYUVEH-UHFFFAOYSA-N 495.557 3.495 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20456867 CIYMOPYOKDDBFK-UHFFFAOYSA-N 481.412 3.316 0 40 JGAB O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20493364 NBQSOHGZZDYOKY-UHFFFAOYSA-N 476.042 3.451 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c(Cl)c1 20495044 VBHGERWCMURTFV-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccco2)c2ccccc23)cc1C 20574145 CMIXRHWKVCBUFU-RUZDIDTESA-N 461.543 3.492 0 40 JGAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NCCCCCc1nc(-c2cccs2)no1 21640025 ZACQARDVTDHAKM-UHFFFAOYSA-N 491.591 3.262 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 21903117 NXFLUNYEOMEWCV-IBGZPJMESA-N 457.552 3.430 0 40 JGAB COc1ccc(-c2nc(CN3CCN(CN4C(=O)N[C@]5(CCCC[C@@H]5C)C4=O)CC3)cs2)cc1 22756510 JOJWPKSSLKZGPS-BVZFJXPGSA-N 483.638 3.395 0 40 JGAB COc1ccc(CN2CCN(CC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)CC2)cc1F 22932206 OXTBILLWDWYGPL-UHFFFAOYSA-N 494.567 3.138 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1S(=O)(=O)N1CCCCC1 23321894 CRRMWMWUDRVOKY-QFIPXVFZSA-N 498.605 3.037 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)cc1 23861170 XAQTUNJFZALSCI-UHFFFAOYSA-N 486.663 3.277 0 40 JGAB NS(=O)(=O)c1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1 24689377 ASJOFHWETYSPJE-UHFFFAOYSA-N 475.617 3.305 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@@H](c2ccccc2)c2cccs2)c1 25604152 HAMLEVSIWMJIKP-QHCPKHFHSA-N 485.631 3.414 0 40 JGAB C[C@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)Nc1ccc(OC(F)(F)F)cc1 28947009 PQSVSKVRPFGBCV-LBPRGKRZSA-N 483.472 3.355 0 40 JGAB CCCCn1c(CN(CC)C[C@@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 31173992 CUJZGTUIBLXLCB-QGZVFWFLSA-N 458.584 3.146 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c1C 32916611 GEXORBMUJVJXRU-FQEVSTJZSA-N 485.606 3.387 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 33940008 LTICWNYPCZIWQP-FDJKWIMSSA-N 497.611 3.230 0 40 JGAB Cc1ccn2cc(CNC(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)nc2c1 40157625 XGVILRKSDDLJAG-UHFFFAOYSA-N 455.312 3.098 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1 41086108 AQKKYCLHODVNQA-UHFFFAOYSA-N 468.520 3.254 0 40 JGAB Cc1ccc([C@H](NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)cc1 44948781 GDPJCXXTIAZNRO-RUZDIDTESA-N 466.559 3.438 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)cc4Cl)ncn3n2)cc1 51316953 RIVYNMXMJQSAFR-UHFFFAOYSA-N 455.877 3.066 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318400 NNFVADYFXXXCLO-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB O=C(Nc1ccn(Cc2cn3ccccc3n2)n1)C1CCN(C(=O)CCc2ccccc2)CC1 58171174 TVNUQDVHWBGVLE-UHFFFAOYSA-N 456.550 3.389 0 40 JGAB CN(CC(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 62591965 WLTWBFCFVWJESQ-UHFFFAOYSA-N 499.420 3.380 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208260 VZBRWNUXMPQXAK-MRXNPFEDSA-N 480.366 3.458 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 67218871 MFPJZQWANJFPDT-UHFFFAOYSA-N 483.488 3.119 0 40 JGAB O=C(CSc1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 97529853 IYEWRGFYJXAOON-UHFFFAOYSA-N 455.399 3.074 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 100398835 NKXBKOFKMPXLPK-ANLPNZCYSA-N 498.535 3.211 0 40 JGAB CC(=O)c1cccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 101222334 PNRRWQNCSQJDSB-RJQIIPCNSA-N 455.510 3.459 0 40 JGAB COc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1S(=O)(=O)N1CCOCC1 216292257 BMGGQRSIMSAZCP-KRWDZBQOSA-N 462.568 3.246 0 40 JGAB COc1cc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c(OC)cc1Cl 223561066 PCYGHUZCFVVWCX-UHFFFAOYSA-N 492.981 3.472 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225262491 HEOMPBDNTYJXMO-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225462133 NOLISBBXNMOGMW-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3c4ccccc4C[C@@H]3C)C2)cc1 225526943 NNPQOFGPVWTZLK-RBBKRZOGSA-N 455.624 3.353 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225726249 DGQXPPFTDSCABC-JOCHJYFZSA-N 473.639 3.401 0 40 JGAB C[C@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCCN2CCOCC2)n1 225904567 OFRWKQVVYQZVBF-SFHVURJKSA-N 456.616 3.266 0 40 JGAB COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC 253401544 NGBWQVROSRUHCT-KRWDZBQOSA-N 451.523 3.370 0 40 JGAB biogenic,in-vitro Cc1ccc2[nH]c(CCC(=O)N(C)C[C@@]3(O)CCN(c4cc(C)nc5ccncc45)C3)nc2c1 257233519 GPPULTHVBCYCQQ-SANMLTNESA-N 458.566 3.155 0 40 JGAB CN1CCN(C(=O)C2(C)CCN(c3ncccn3)CC2)C[C@@H](Cc2cnc3ccccc3c2)C1 257253454 JYZLYCIVJROOBP-QFIPXVFZSA-N 458.610 3.264 0 40 JGAB CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc(F)cc4)OCC[C@@]31C2 257259762 KZVYXSAMPMOKBO-YTOCDSGGSA-N 466.619 3.476 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260896359 MWAJCLRUWNGTIY-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 261024758 WKMCNWHAKXPNDS-LEWJYISDSA-N 487.666 3.390 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1 408617286 FXQXFIIQXRZVSK-UHFFFAOYSA-N 465.531 3.266 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)cc1Cl 408658870 RRYXMWNRSLPXRQ-NSHDSACASA-N 484.723 3.322 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408661346 VMOBJFUZOIDRQW-HNNXBMFYSA-N 459.296 3.187 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NC[C@@H]3CCCN(C)C3)c2C1 643570830 MIQTXOWBJSOPMY-QFIPXVFZSA-N 472.674 3.285 0 40 JGAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c1 630825 DRSZOACLWAXRDP-SQWSFHKJSA-N 454.573 3.257 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 914638 OXMXGIVQRZTFGR-HXUWFJFHSA-N 484.574 3.301 0 40 JGAB C[C@H]1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]1(/C=C/c1ccccc1)C(=O)NC1CCCC1 1342079 WDLQCKPKDLLNOC-YPMYSWAVSA-N 481.618 3.431 0 40 JGAB CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)C1=O 1362381 CRSYUMTXZGCQJB-CTNGQTDRSA-N 466.534 3.436 0 40 JGAB O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(S(=O)(=O)NCc2ccco2)cc1 3413215 OJCBVFKOAKSXFZ-UHFFFAOYSA-N 495.538 3.338 0 40 JGAB CNC(=O)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 3516925 JGZBRJGDTDZZAR-UHFFFAOYSA-N 460.357 3.304 0 40 JGAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccco1 4383612 GZZFUMZXCCWZTC-FQEVSTJZSA-N 499.593 3.366 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCCCCC1)OCCO3 6445512 XTCWHOMMHBYRTP-XMMPIXPASA-N 490.539 3.439 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2O1 8899885 DRHKNVAANIIBFE-UHFFFAOYSA-N 454.508 3.008 0 40 JGAB COCCCNC(=O)c1c(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)sc2c1CCCC2 8917508 VCIQLEFWURIBKB-UHFFFAOYSA-N 480.590 3.500 0 40 JGAB CCn1c(SCC(=O)Nc2nncs2)nnc1[C@@H](C)NC(=O)c1ccccc1Br 9289754 DOMZOWJDIVVQNX-SNVBAGLBSA-N 496.416 3.134 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(Cl)cc1 9309234 YWWVQPSQVYDUSD-UHFFFAOYSA-N 460.943 3.368 0 40 JGAB C[C@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)C[C@H](C)O1 9351999 MZZRIWSHHFEHHO-ROUUACIJSA-N 462.612 3.362 0 40 JGAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1 9379014 JSUMPXDWLHMUAK-UHFFFAOYSA-N 469.958 3.421 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2cc(C)n(C)c2C)cs1 9492479 NSIPTEZGRHAKQC-UHFFFAOYSA-N 474.608 3.347 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 9492958 KAOGJZAMLRBDLW-OYRHEFFESA-N 469.563 3.016 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2n1 9580762 NXYRXDRNWDKDGM-UHFFFAOYSA-N 474.612 3.037 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1=O 9671940 SGOHLWRLMWXOJK-GOSISDBHSA-N 471.579 3.170 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C[C@@H]2CCCO2)cc1 9723516 JVASVEMMOXFKSQ-KRWDZBQOSA-N 480.550 3.033 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cccc(Cl)c1 9724063 VSSBRFZDFKWDIT-QKFKETGDSA-N 457.914 3.146 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)c1 9749174 KUGVQVGPDROPKJ-HXUWFJFHSA-N 461.559 3.131 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCOc2ccccc2C(C)=O)cc1 9789575 GLJJOXVUSRGZQI-JOCHJYFZSA-N 473.547 3.257 0 40 JGAB O=C(c1ccc(F)c(F)c1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849696 WQWOGWLUEMYZEY-UHFFFAOYSA-N 455.856 3.105 0 40 JGAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9882354 BPWBOYGNRPJIQI-UHFFFAOYSA-N 488.470 3.281 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCc4sccc4C3)cc2)cc1 10923125 VSBULOFLCATWOL-UHFFFAOYSA-N 469.588 3.384 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 11612783 PZIVPXLGDWVGQQ-HXUWFJFHSA-N 498.605 3.065 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)C(=O)N1CCC(Cc2ccccc2)CC1 11768778 JGWKCZYVGSWEDP-NFBKMPQASA-N 499.681 3.256 0 40 JGAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1)NC1CCCCC1 12704977 DLUWLGPGPMSHPY-UHFFFAOYSA-N 454.481 3.100 0 40 JGAB CN(C)c1nc(N)nc(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)n1 12723792 XBHMGOVJMWUEGH-UHFFFAOYSA-N 452.519 3.111 0 40 JGAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12761473 PJVRQDKOVWUYDX-KRWDZBQOSA-N 474.888 3.195 0 40 JGAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12771700 XSMUGPZTAVRKIH-MRXNPFEDSA-N 461.550 3.239 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCC[C@@H]1c1nc2ccccc2s1 12772239 CRXRUVOKPMCNQF-GOSISDBHSA-N 487.603 3.490 0 40 JGAB Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 12978944 WOQLCTFGSKWWMP-UHFFFAOYSA-N 474.579 3.429 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 13163359 OVZAYHWLQCPZDQ-FOIQADDNSA-N 474.583 3.404 0 40 JGAB CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1cc(C)ccn1 13503718 TZSVTHJIBGFRLQ-UHFFFAOYSA-N 468.554 3.171 0 40 JGAB CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1 13524369 IINIIGVWPRYCEX-NRFANRHFSA-N 498.927 3.205 0 40 JGAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](C)c1ccccc1 13552749 BTSDTKSPMCFTON-YDPTZXBUSA-N 471.623 3.153 0 40 JGAB C[C@H](O)CN(C[C@@H](C)O)c1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 13769456 IGEJXMFPFOBAAN-GASCZTMLSA-N 471.627 3.259 0 40 JGAB CCN(c1ccc(C(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)cc1)S(C)(=O)=O 14196965 AUEYQWWDDCPWMJ-AWEZNQCLSA-N 463.943 3.166 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 16682346 CWDTVUUBRSOUGO-JKALPCAWSA-N 482.945 3.150 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3ccccn3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992850 QELYFBZARHLBMT-LJQANCHMSA-N 491.573 3.100 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3sc4c(c3c1=O)CC[C@H](C)C4)CC2 18353518 DABVPLCPUNFICN-AWEZNQCLSA-N 453.564 3.185 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 18896320 CPPPAIOEPXVORH-XMMPIXPASA-N 456.974 3.371 0 40 JGAB O=C(c1ccc(F)cc1)[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1ccccc1=O 19823545 IWFXATILBYIQNQ-QLUGYHCRSA-N 459.521 3.269 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19940318 YHFXWMQOXMWTGX-JYFHCDHNSA-N 499.619 3.222 0 40 JGAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1OC 20048897 FSWPCZZNQPLBGP-MRXNPFEDSA-N 462.568 3.378 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1csc(-c2ccc(F)cc2)n1 22017066 VWPFEIFZEOKBME-UHFFFAOYSA-N 460.483 3.106 0 40 JGAB Cc1ccc(C)c(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 22228685 QLUXTCDCORONCO-UHFFFAOYSA-N 457.596 3.212 0 40 JGAB CCOC(=O)c1c(C)oc2nc(CSc3nnc(COc4c(C)cccc4C)n3N)nc(N)c12 22283441 UQDFXGJWNSEMQC-UHFFFAOYSA-N 483.554 3.084 0 40 JGAB COc1ccc(C)cc1CN1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1 22799685 MQDAMVSVKJFKSN-UHFFFAOYSA-N 476.577 3.283 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccc2c(c1)OCO2 23109098 UOLKLYJCWNSFTD-UHFFFAOYSA-N 493.545 3.148 0 40 JGAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1 24888659 ZWGWWKMKWSTVLZ-AWEZNQCLSA-N 465.959 3.162 0 40 JGAB O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)c1cc(Br)ccc1Cl 29086055 BAAJSICJHQHZSD-UHFFFAOYSA-N 452.157 3.464 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nc(CN4CCOCC4)cs3)cc2)cc1 32978513 JDUHNZOHWTYOJV-UHFFFAOYSA-N 486.619 3.361 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c3cc(OC)ccc3n(C)c2c1=O 33287528 AHFPPPHHNLFQEU-UHFFFAOYSA-N 480.546 3.419 0 40 JGAB CCOC(=O)N1CCN(C(=O)C2CCN(c3cc(Oc4ccc(CC)cc4)ncn3)CC2)CC1 33311942 VZWGOXMWWPDCQI-UHFFFAOYSA-N 467.570 3.348 0 40 JGAB NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCCN4Cc4ccccc4F)n3)cn2)CC1 35425341 SFOVNJBEOYYQLY-FQEVSTJZSA-N 450.518 3.310 0 40 JGAB biogenic,in-vitro Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)Nc3nc(C)c(C(=O)N(C)C)s3)CC2)c1 36709230 FMFFOBJAHGBJRP-UHFFFAOYSA-N 457.600 3.059 0 40 JGAB CCCNC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)CC1 40050566 MEBWUFWIGJCYHJ-UHFFFAOYSA-N 457.596 3.483 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(Sc3nncs3)cc2)c1 40150864 MYHYYSYMTOOANJ-UHFFFAOYSA-N 465.534 3.063 0 40 JGAB CCOC(=O)c1sc(NC(=O)N2CCC(C(=O)Nc3nncs3)CC2)c(C(=O)OCC)c1C 40155862 FCUWKJGNLMBQQK-UHFFFAOYSA-N 495.583 3.144 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222555092 JONSBABCYNVSOI-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222584017 HLTPRXPRSLLANH-AUSIDOKSSA-N 491.629 3.356 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCC2 223233201 OFOGFUYMTFYVPO-MRXNPFEDSA-N 462.015 3.256 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223788569 HAWDOYNHZWUFAY-INIZCTEOSA-N 483.993 3.107 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224001969 HYVCPDQWVRSSHP-LJQANCHMSA-N 497.617 3.022 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224002591 JSQNOLXQDXFCGH-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225267435 ILNQIFRURYFCAM-HSZRJFAPSA-N 491.629 3.488 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225432862 KBOSVVVHPWNHPT-FGZHOGPDSA-N 487.666 3.444 0 40 JGAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2C=CC=NN12 229825710 GJAWLCAGMHNJPS-HCXYKTFWSA-N 450.292 3.046 0 40 JGAB O=C(N[C@H]1C[C@H]2CC[C@H]1C2)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 250079955 ODLPYYYZXGPZFN-FNHZYXHNSA-N 455.418 3.296 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC[C@@]4(CC3)CN(c3ccc(Cl)cc3)C(=O)O4)ccc21 257276810 NVFHVVVSDGQXBV-RUZDIDTESA-N 497.983 3.350 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260771372 WEPPPUDXIJGYNO-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1 408591046 IPDKDZDOXJVKSC-JHEAYKPVSA-N 497.661 3.344 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1 408603592 BVLWOUAESWCYEC-GOSISDBHSA-N 460.596 3.432 0 40 JGAB COC[C@@H](C)NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 408624941 UQRDNEQKGZFGOL-CYBMUJFWSA-N 463.358 3.475 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cccc(C(F)(F)F)c2)cc1 408626064 KYCRBSULMBNDIK-UHFFFAOYSA-N 499.555 3.048 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c(OC)c1 409216120 FHYLSLXUQPEYOK-FYJGNVAPSA-N 483.546 3.215 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1Cl 409392575 RPSHMLKAOIPAIR-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB COc1ccc(C)cc1C1(CNC(=O)c2cc(C3CC3)nc3c2c(O)nn3C)CCOCC1 510192084 LWRVFLZIIHCFRU-UHFFFAOYSA-N 450.539 3.347 0 40 JGAB CC(=O)N1CCCN(S(C)(=O)=O)CCN(C2CCN(Cc3ccccc3)CC2)Cc2ccccc21 643565675 GWVBXPPXIGQRSY-UHFFFAOYSA-N 498.693 3.171 0 40 JGAB CC(C)[C@H](C)[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 669679203 IXVMHGVQKLDRKH-UGRBOWKJSA-N 480.686 3.390 0 40 JGAB Cc1ccc(F)c(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c1 1549175162 YPJUZKBLGGUACZ-VWLOTQADSA-N 478.612 3.111 0 40 JGAB COc1c(C)cccc1CN1CCCCCc2cc(C(=O)N(C)C)ccc2OC[C@@H](O)[C@@H](O)CC1 1615119636 JCJDPCWBGCXBJA-LOSJGSFVSA-N 484.637 3.425 0 40 JGAB COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 915145 YGRKEZPRQFMTSD-UHFFFAOYSA-N 493.541 3.094 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)s1 1738626 MRBKHLAXNCUIST-UHFFFAOYSA-N 478.552 3.179 0 40 JGAB CN(C)CCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 2281110 QLEAXFUITOJLRN-UHFFFAOYSA-N 456.616 3.291 0 40 JGAB CC(C)(C)c1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)cc1 3261915 OPFVRCYDQKMOBM-UHFFFAOYSA-N 470.414 3.244 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 3312124 KRYDCVLAJYDNTC-CQSZACIVSA-N 460.490 3.170 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1C 3314969 DAJWESSLRHWCPT-OAQYLSRUSA-N 458.580 3.376 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 4093238 RTWIGDSKZRVAPH-OAQYLSRUSA-N 452.536 3.299 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2cc(S(N)(=O)=O)ccc21 6131259 CCMKXUJDILPQQC-UHFFFAOYSA-N 461.613 3.281 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1 6282537 CYAWRDSPTSQOCY-FQEVSTJZSA-N 481.574 3.321 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8915545 FLTJYSLWADXJLU-WNAFVSSOSA-N 488.565 3.250 0 40 JGAB O=C(Cn1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O)c1ccc[nH]1 9125205 YUBZYTARBMFABC-UHFFFAOYSA-N 461.543 3.450 0 40 JGAB CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 9128926 AWHFYSBANOKGMC-WZOJCFFYSA-N 469.623 3.074 0 40 JGAB biogenic COc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1N1CCCCC1 9206292 VEEYOWRTOLVJIS-SFHVURJKSA-N 495.605 3.315 0 40 JGAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(C)cc2)s1 9405049 BWRKLBQFSYTWKM-UHFFFAOYSA-N 462.553 3.088 0 40 JGAB CC(C)[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9409713 QILPQSUWNDOZDU-QHCPKHFHSA-N 484.574 3.130 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)ccc1Cl 9425411 NWGNEDRGHDECOP-UHFFFAOYSA-N 480.999 3.491 0 40 JGAB CCn1c(SCc2cc3c(cc2Br)OCO3)nc2cc(S(N)(=O)=O)ccc21 9467131 XKPYKDSMNRVIED-UHFFFAOYSA-N 470.370 3.487 0 40 JGAB COc1cc2nc(-c3ccccc3)nc(N3CCN(CC(=O)N4CCCC4)CC3)c2cc1OC 9609678 GFKKZWMXKDXALZ-UHFFFAOYSA-N 461.566 3.058 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc2c(c1)OCCO2 9641351 GTFKUPXIVAWYHR-QMTYFTJSSA-N 459.502 3.255 0 40 JGAB O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)c(F)c1F 9742297 LYQMYUNBVXGWEB-UHFFFAOYSA-N 489.475 3.224 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 9866083 AVUUYMFEUNOBGL-QLXKLKPCSA-N 465.598 3.301 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)c2)CC1 10213915 HBFKYWHQWITMML-NRFANRHFSA-N 498.630 3.126 0 40 JGAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CCC(=O)NC(=O)NCc3ccccc3)C2=O)cc1 11381576 XCGFKXPEOZWWQW-RUZDIDTESA-N 450.539 3.167 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3nc4ccccc4[nH]3)CC2)cc1C 11485933 LTXVYCRQJGRAJG-UHFFFAOYSA-N 454.596 3.329 0 40 JGAB Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 11867062 PMSDGSYVHUPNDU-BCRFLOQVSA-N 496.604 3.017 0 40 JGAB biogenic CCCCn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(Cl)cc1Cl)c(=O)n2CCC 12627389 NVHBMQYTEQOVAX-HNNXBMFYSA-N 469.369 3.317 0 40 JGAB COc1cccc([C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)N2CCCC2)c1 12780210 OWXVUXSAIPVDHU-ZEQRLZLVSA-N 473.639 3.260 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12793918 VEDZEIWSLKDNOT-UHFFFAOYSA-N 459.474 3.476 0 40 JGAB Cc1cc(=O)c(C(=O)NCC(=O)Nc2ccccc2Br)nn1-c1ccc(Cl)cc1 12926523 LGHZOAQTOPGVNO-UHFFFAOYSA-N 475.730 3.325 0 40 JGAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)no1 13015082 UASXFRSUPBAFHR-ZDUSSCGKSA-N 483.388 3.211 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)C[C@@H](C)O1 13164464 OHSQHKPEMRJPEQ-NHCUHLMSSA-N 477.671 3.403 0 40 JGAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504017 MRORNRDWEHIQEA-QFIPXVFZSA-N 454.550 3.496 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 13948320 HASUDIMLFOCFAA-UHFFFAOYSA-N 462.553 3.094 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@H](Cc4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 14067453 ZSENUPZAOKUVBH-YADHBBJMSA-N 456.502 3.429 0 40 JGAB COCCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 14165893 CQYLGLJDHKZMFI-HNNXBMFYSA-N 477.633 3.113 0 40 JGAB COc1cc(OC)cc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)c1 15381616 MNKQWKVJSACXLJ-UHFFFAOYSA-N 453.358 3.105 0 40 JGAB Cc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 16689734 ISHPLCHZZRFNKO-HXUWFJFHSA-N 461.559 3.131 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 17740582 HGCVAHJENYTXQP-QHCPKHFHSA-N 452.576 3.100 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20214042 GSZFQLJWKZCIKQ-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB CSc1nc(NCCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20324126 RBUSEZDXTXIEKE-UHFFFAOYSA-N 461.613 3.054 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 22247065 XNRGXJHKEWCWJO-DEOSSOPVSA-N 485.556 3.203 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1F 23872979 CEYWUNCZNAZXJL-UHFFFAOYSA-N 489.613 3.357 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC 33405581 MBTPKFDDXRBNIF-UBXANZILSA-N 468.962 3.460 0 40 JGAB CCOC(=O)[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)C1 35503924 RYOPBWAMGGOMCM-IAGOWNOFSA-N 458.628 3.428 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSc2ccc(Cl)cc2)Oc2ccc(Cl)cc21 38836943 NBBVINFAQNZMKN-KRWDZBQOSA-N 461.392 3.429 0 40 JGAB CC(C)(C)OC(=O)N(CCCNC(=O)NC[C@H]1COc2ccccc2O1)Cc1cccnc1 40151586 WJBLQXFTKZDRKR-IBGZPJMESA-N 456.543 3.348 0 40 JGAB Cc1cc(N2CCCC2)nc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)n1 48985019 OFYOOKITJCZYHP-UHFFFAOYSA-N 450.370 3.420 0 40 JGAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccccc2OC)cc1 67896688 GTPIHXSBHDRVEC-ATIYNZHBSA-N 476.529 3.417 0 40 JGAB biogenic,in-vitro O=C(CCc1ccccc1)NC1CCN(C(=O)Nc2ccc(CN3CCOC3=O)cc2)CC1 69951027 GXIPUDYMNGAOAK-UHFFFAOYSA-N 450.539 3.384 0 40 JGAB C[C@@H](Sc1nnc(-c2ccccc2F)o1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 71794482 MIHVYTXRXRVFEC-GFCCVEGCSA-N 450.517 3.245 0 40 JGAB Cc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c2c1 89657611 HSISMBNLXQJBDI-UHFFFAOYSA-N 465.000 3.150 0 40 JGAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2cc(C)on2)cc2c1OCO2 96114453 OIGPKIOEIHSMCT-GCJKJVERSA-N 462.414 3.358 0 40 JGAB biogenic O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 106134132 BVRAAYDYJVFTPI-UHFFFAOYSA-N 468.926 3.298 0 40 JGAB Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCCn4ccnc4)CC3)cs2)cc1 199429087 JSVHUMVXKXTVLE-UHFFFAOYSA-N 452.584 3.450 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)s1 222565715 GUKGIIMSEJAUMW-UHFFFAOYSA-N 478.577 3.165 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222701855 AEXYVDIEBSREKH-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1S(=O)(=O)N(C)C 222909662 YWOCLKMPHFXOJU-GFCCVEGCSA-N 453.358 3.299 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222977113 YQMKPSIWMRPUGK-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB CC(C)(C)c1ccccc1OCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223728088 PXABRGRGJDRPGK-UHFFFAOYSA-N 490.622 3.497 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223826213 HIJKKIKSUJRREA-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 224787901 DRWICNPUXWUVRF-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 225082545 HNHCOGVMAHZOCS-NRFANRHFSA-N 489.638 3.185 0 40 JGAB O=c1sc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc2n1Cc1ccccc1 225284758 HAEUQGHUWIPXOK-QGZVFWFLSA-N 468.556 3.230 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 225493235 CJVJYCNRRPHHBK-UHFFFAOYSA-N 472.542 3.243 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 225540947 LQFDUOQNCNUVBK-QGZVFWFLSA-N 466.003 3.048 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)s1)c1ccccc1 225791778 QYXVVFMZDIWCIJ-UHFFFAOYSA-N 471.564 3.217 0 40 JGAB CN(c1cccc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)c1)S(C)(=O)=O 225819172 YUOQHHGTYKFBFX-UHFFFAOYSA-N 451.961 3.272 0 40 JGAB COc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992129 IYYSHVGKNIILGQ-UHFFFAOYSA-N 468.608 3.461 0 40 JGAB Cc1cc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)s1 257241697 HZEILQFEXWUPOG-VWLOTQADSA-N 475.630 3.318 0 40 JGAB CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccn23)C1 306131845 KQTBRBXLVOWPJF-INIZCTEOSA-N 480.512 3.422 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)c1 408671596 ZGBHTNKYMNVFTL-YCASGBEESA-N 460.486 3.386 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)ccc21 408686593 SBLUKPIRJVPYED-UHFFFAOYSA-N 478.526 3.436 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408865091 BNTDCWJPLKOKHJ-LVSKKATPSA-N 453.951 3.473 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408905758 DIUKSTZDIIEHBE-QDUHJBTASA-N 478.570 3.206 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1 515338170 LQVOWDFUAWELCG-HXUWFJFHSA-N 488.510 3.210 0 40 JGAB NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)c2ccccc2)cc1 616021564 MUGQDNYNEYQBGT-HXUWFJFHSA-N 450.969 3.250 0 40 JGAB O=C(c1cccc(Cl)n1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556754 ZYBUSQHPHCPPLE-CPJSRVTESA-N 462.937 3.167 0 40 JGAB CC(C)NC(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCCc4ccccc43)nnc12 1325925 PELPMVPGTLGRDK-UHFFFAOYSA-N 462.579 3.280 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@@H](C)C(=O)O 2178462 SOBQDWLROZXWSA-XACIZNRCSA-N 474.466 3.361 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)cc1OC 2395128 CCYUTROGIOTNIL-UHFFFAOYSA-N 464.345 3.169 0 40 JGAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C 2633548 PEGYEQQLYZBGKZ-UHFFFAOYSA-N 481.574 3.210 0 40 JGAB COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1I 3177496 RJAWLBJEGCJSQN-UHFFFAOYSA-N 457.245 3.381 0 40 JGAB C[C@@H]1CN=C(N(C(=O)Nc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)S1 3228271 LTEVOMASWKSYKC-MRXNPFEDSA-N 460.581 3.237 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O 3247989 VLJDKIZEEPTNHA-UHFFFAOYSA-N 480.571 3.072 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc3ccccc3c2=O)cc1 3257015 JTQKXCUQUCNHGO-UHFFFAOYSA-N 488.569 3.364 0 40 JGAB CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1 3273214 SVIRAYCFHILCOZ-UHFFFAOYSA-N 472.494 3.212 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N=c2[nH]c3ccccc3[nH]2)cc1 8719984 ZHEYTEDFJQZLCJ-IBGZPJMESA-N 476.562 3.050 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccccc1Cc1ccccc1 8924252 NLGJKDNNGUWDHE-HSZRJFAPSA-N 481.618 3.488 0 40 JGAB COCCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C1=CCCCC1 9124946 DVFUUEKQDJEYLX-UHFFFAOYSA-N 453.515 3.285 0 40 JGAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 9315430 GYUZEWBBLCRHSL-VWLOTQADSA-N 465.506 3.092 0 40 JGAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9335248 NKVMECSJYWUNAA-UHFFFAOYSA-N 496.944 3.408 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncnc2sc(C)c(C)c12 9443785 NVTLRWCWWLQMFU-UHFFFAOYSA-N 492.648 3.368 0 40 JGAB COc1cc(NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)cc(OC)c1OC 11428874 RHCNGRPTMGBNPJ-UHFFFAOYSA-N 473.555 3.276 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12497953 PUFMKGQDADJRKF-IMIIHFCZSA-N 482.508 3.149 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12767223 OSDIIFHQYHBZMP-UHFFFAOYSA-N 478.496 3.053 0 40 JGAB Cc1ccccc1/C=C/c1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 12844646 DNDXVYPRCOMUDJ-IZZDOVSWSA-N 499.618 3.035 0 40 JGAB O=S1(=O)CC[C@H](N2CCN(c3ncnc4cc(-c5ccc(Br)cc5)sc34)CC2)C1 12853832 RAMZMSDEYMRACC-INIZCTEOSA-N 493.452 3.430 0 40 JGAB COc1ccc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N(C)C 12854675 WWIQSKPTDPZLEI-UHFFFAOYSA-N 461.584 3.002 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(Cn2ncc3ccccc3c2=O)CC1 12868579 UASMGQGNUSKHIA-UHFFFAOYSA-N 468.623 3.275 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(OCc3ccccc3)cc1)C2=O 13149800 IILNMZOKAQJBSZ-QYBDOPJKSA-N 479.533 3.248 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 13157292 VFLUEIJGWXONJY-HXUWFJFHSA-N 452.507 3.174 0 40 JGAB O=S1(=O)CC[C@H](n2nc(-c3ccccc3)cc2NS(=O)(=O)c2cccc(Cl)c2)C1 13724435 RFLMCWSRTFTDLU-INIZCTEOSA-N 451.957 3.364 0 40 JGAB Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 14137550 HSIBLNLBXYZLJP-UHFFFAOYSA-N 478.924 3.095 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)N(C)C 14230876 NMBXXYYIWPVVPN-JOCHJYFZSA-N 459.612 3.149 0 40 JGAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ncnc4c3cnn4C)CC2)c1=S 14246836 ZRIPKTQKYGKAPE-UHFFFAOYSA-N 470.006 3.211 0 40 JGAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)CC1 14572228 RPCDSOKDQSAHGJ-OAQYLSRUSA-N 492.551 3.122 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)Nc2c(Br)cc(C)cc2Br)c2ccccc2O1 15546564 ILROKFNHTFAUHE-MRXNPFEDSA-N 497.187 3.472 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)nc2s1 15771702 IEUXILWWPFZZDT-UHFFFAOYSA-N 452.467 3.462 0 40 JGAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1Cl 17167198 HKPLSJLNRWKBNF-YVLHZVERSA-N 476.894 3.193 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C[C@@H](C)O1 18111081 IHUUKZXONGVKJA-CALCHBBNSA-N 498.070 3.157 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ncn3n2)cc1 21027782 QNKPMBPJAKSAQZ-UHFFFAOYSA-N 453.886 3.257 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl 25355955 SXZSIQDVXPQYDI-UHFFFAOYSA-N 499.347 3.369 0 40 JGAB COc1ccc(CN(C(=O)COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)C2CC2)cc1 32745433 JVXJADITZKUBDV-XMMPIXPASA-N 452.551 3.492 0 40 JGAB O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 32907725 HBJUIWVKIZNFAG-UHFFFAOYSA-N 490.025 3.450 0 40 JGAB Cc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)[nH]c2c1 33392530 WUUDLKORYWLYFA-UHFFFAOYSA-N 480.999 3.276 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(CN2CCOCC2)c1 38756513 GJEMJVKMLAIOLU-UHFFFAOYSA-N 457.596 3.336 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl 39986549 AMQRDIWFDGTESG-UHFFFAOYSA-N 480.030 3.094 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945484 XTBDOFZWFZDAQE-QHCPKHFHSA-N 498.986 3.411 0 40 JGAB COc1ccccc1N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@](C)(OC)[C@]4(O)C[C@@H]32)CC1 59410368 GMYLBVYWOJNCTD-BMMIIBTBSA-N 472.626 3.095 0 40 JGAB biogenic COc1ccccc1-n1c(SCC(=O)Nc2nnc([C@H]3CCCO3)o2)nnc1N1CCCCC1 62626005 FVDMBNCZEVVZMY-QGZVFWFLSA-N 485.570 3.232 0 40 JGAB COc1ccc(CNC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)cc1OC 67289635 KEUGUGKRSRDYCA-UHFFFAOYSA-N 460.490 3.207 0 40 JGAB COc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)c(OC)c1 67301528 VRBNQTMYUVKTQJ-UHFFFAOYSA-N 457.914 3.063 0 40 JGAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccccn4)cc32)n1 96156388 MFUZEYDRRQPWAL-NRFANRHFSA-N 467.533 3.371 0 40 JGAB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@@H]2C(=O)N1c1cccc(F)c1 101995575 YUWZFCHSBDVHMO-HVCNVCAESA-N 496.502 3.497 0 40 JGAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CSc1nc(C3CC3)nc3c1c(=O)[nH]c(=O)n3C1CC1)C2 109004708 IKVAVYCGGPASHE-WWDXNRJTSA-N 469.611 3.115 0 40 JGAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 216237284 JEBXRIKJHPHNBJ-CQSZACIVSA-N 472.348 3.243 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222435064 UPULITDNGUQDQQ-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 222804939 FQQRJYDIGVLPEZ-UHFFFAOYSA-N 462.522 3.322 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223079588 CCIYNBGLQHBTJQ-QHCPKHFHSA-N 481.618 3.468 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccccc2OC)cc1 223822002 YGRISHYMFDCLQQ-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)s1 224573785 POVPCRLKJVSGCU-UHFFFAOYSA-N 456.615 3.476 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245229809 GDURRJYTWFTNDI-PABYOWBDSA-N 460.502 3.080 0 40 JGAB COc1ccc([C@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3C(=O)N2C)cc1 257199067 QZXMROGCOIEOSG-SZYNBRQFSA-N 483.568 3.413 0 40 JGAB O=C(CN1C(=O)c2ccccc2N[C@H]1c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257199138 UPGAOGYLXBYTDH-QRRVGDGBSA-N 454.530 3.061 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@H]21 257239160 HOEMUINNPWTIFM-BXCPNTJMSA-N 477.561 3.317 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260704348 AIXPEKWLPYMZDN-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1cc(OC)ccc1OC 260795896 MSHZMPTUQIHYNK-FOIQADDNSA-N 450.557 3.134 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)OC)C2)cc1C 408555108 DOBCXMYWIXOSCP-KRWDZBQOSA-N 460.552 3.220 0 40 JGAB C[C@@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 408560251 YBHWAVUPZBOZSB-NSHDSACASA-N 462.284 3.224 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408655815 MHJGYGCWFODYAT-SFHVURJKSA-N 481.549 3.058 0 40 JGAB CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409228869 GGUXOUCIFLQVNA-VCHYOVAHSA-N 458.467 3.443 0 40 JGAB CN(C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C1CCN(C(=O)c2ccccc2)CC1 589418643 CQQSNOVPBWSKSH-UHFFFAOYSA-N 488.565 3.441 0 40 JGAB COc1cc(OC)cc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)NC2CC2)c1 1356087 VJHYQFCDWRZANW-UHFFFAOYSA-N 457.531 3.406 0 40 JGAB CCC(=O)OC1=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC)cc2)c2ccccc21 2144985 QSCBSQATQSQZPT-IBGZPJMESA-N 457.486 3.037 0 40 JGAB biogenic COc1cc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc(Br)c1OC(C)=O 2408101 WSWOXGVWIYCKGP-SXGWCWSVSA-N 490.310 3.201 0 40 JGAB CC[C@H](C)NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1 2976320 RXWOWUCQZSUCBE-IBGZPJMESA-N 480.634 3.483 0 40 JGAB COCCN(CCOC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCC3 3301374 HEKZEVLZOMWXRT-UHFFFAOYSA-N 487.647 3.458 0 40 JGAB CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3 3413514 COPXBKOQQOZIIV-OAHLLOKOSA-N 497.708 3.121 0 40 JGAB COc1ccc(NC(=O)[C@H](NC(N)=O)C(C)C)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 6260135 OBVGMDVGIQMXRH-QGZVFWFLSA-N 489.381 3.434 0 40 JGAB COC(=O)c1ccc(NC(=S)N2CCC(n3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 8694577 VNWPMJIGFMHKIE-UHFFFAOYSA-N 482.566 3.178 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1 8826027 UXYHDWPVJQLCMJ-UHFFFAOYSA-N 488.544 3.108 0 40 JGAB Cc1[nH]nc(O)c1C(c1cc(Br)c(O)c(Br)c1O)c1c(O)n[nH]c1C 8984262 KWCMMVKMRHYKBG-UHFFFAOYSA-N 474.109 3.277 0 40 JGAB O=C(Nc1ccnn1C1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9125554 HGPNUNBAZITQKT-UHFFFAOYSA-N 487.626 3.262 0 40 JGAB COc1cc(OC)c([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3nc(SC)nn32)cc1OC 9186416 DZSVNRCYGIWUFN-ZDUSSCGKSA-N 458.496 3.107 0 40 JGAB COc1cc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc(Br)c1OCc1ccccc1 9283039 BBJTZLFSWBGEPQ-UHFFFAOYSA-N 498.333 3.487 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)cc1 9671774 XERLWYQQSBUDCL-VWLOTQADSA-N 479.602 3.400 0 40 JGAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 9792542 BPVOXGNJVPEBFM-UHFFFAOYSA-N 474.546 3.332 0 40 JGAB NC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)C1 9814421 QLVBETMNFQVKDR-QFIPXVFZSA-N 477.586 3.420 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCC[C@H](C(F)(F)F)C1 9931487 FGPZJHNKSUEZNW-ZDUSSCGKSA-N 468.457 3.072 0 40 JGAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9959672 XCDFBYZNQPXWBY-UHFFFAOYSA-N 487.601 3.234 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCN1CCCCCC1 10111303 SJGDOKZFDRFJHA-UHFFFAOYSA-N 451.633 3.256 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 10112588 XJOFULGMEYCRBX-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@H](c1ccc(F)cc1)c1cccs1 10223747 OSZJFMCGHBKQRU-BFUOFWGJSA-N 481.596 3.245 0 40 JGAB C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11719540 LMQREWKNZVMFTF-ZDUSSCGKSA-N 472.430 3.281 0 40 JGAB CCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1=O 12786025 AFDVDICDXPAGEK-OAHLLOKOSA-N 477.517 3.392 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(I)cc2)cc1 12799504 WWKULCNJHGBZGQ-UHFFFAOYSA-N 488.347 3.339 0 40 JGAB CC(C)c1ccc(C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)cc1 12848650 NZYOCHJIBOUHCN-UHFFFAOYSA-N 478.014 3.312 0 40 JGAB CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3OC)CC2)c(C(=O)OCC)c1C 13038865 SPVBRUAHBWJEQJ-UHFFFAOYSA-N 489.594 3.179 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)n(-c2ccccc2)n1 13149500 CYFWZEQPGBUQSR-KRWDZBQOSA-N 464.522 3.293 0 40 JGAB Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 13570711 VSQVYYBYSFKURC-UHFFFAOYSA-N 494.617 3.139 0 40 JGAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1cccc(N2CCCC2=O)c1 14244497 YZTUIHBDUTUUDX-UHFFFAOYSA-N 455.458 3.139 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nc3cccc(I)c3)c(C)n2n1 15658842 MAWDMINVMKWLGS-UHFFFAOYSA-N 453.309 3.249 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccccc2Br)c1 16151290 MKOKKJVAHICGAV-UHFFFAOYSA-N 477.402 3.289 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008572 RAXBVPUSLLLNNG-QHCPKHFHSA-N 468.575 3.218 0 40 JGAB CCOc1ccc(CN2CCN(C(=O)CCc3ccc(S(=O)(=O)N(CC)CC)cc3)CC2)cc1 21476347 BZCMGOZZJBNTHT-UHFFFAOYSA-N 487.666 3.393 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]43)n2)cc1OC 23125900 UYFGJGYCRJJIFQ-LEWJYISDSA-N 476.493 3.200 0 40 JGAB Cc1ccc(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)cc1 23126223 XKURMSZBWFHENL-UHFFFAOYSA-N 481.556 3.354 0 40 JGAB CC(=O)NCc1ccc(-c2nc(NC(=O)C3CCN(c4ccc5nncn5n4)CC3)sc2C)s1 23151017 YPUXOWGXLUXYHG-UHFFFAOYSA-N 496.622 3.109 0 40 JGAB CC(C)(C)OC(=O)NC1(CNC(=O)Cn2c(CS(C)(=O)=O)nc3ccccc32)CCCCCC1 24495736 QWWUDPLKXNNCRO-UHFFFAOYSA-N 492.642 3.315 0 40 JGAB CCOc1ccc([C@@H]2CCCN2S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)cc1 24707178 KEUOTZRHKBBSIR-NRFANRHFSA-N 470.588 3.012 0 40 JGAB COc1ccc([C@H](CNC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)N2CCCCC2)cc1 27667443 LBNBBSTWNSHEJS-PXNSSMCTSA-N 460.600 3.395 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@H](C)O)N[C@]12C(=O)Nc1ccc(Br)cc12 59487383 KLBBJKBCUHASHH-XEUURLQDSA-N 494.773 3.256 0 40 JGAB biogenic COC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O 67208420 IBKFNUKDMVDCBX-UHFFFAOYSA-N 453.458 3.137 0 40 JGAB COc1cc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc(OC)c1OC 67301743 WUCOWFHMHVGXEJ-UHFFFAOYSA-N 487.940 3.071 0 40 JGAB C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4C 72320575 LRIXRCMMIFKCDB-BIDRHSDFSA-N 477.605 3.362 0 40 JGAB biogenic,in-vitro CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)CC1 107686975 XLJBVSRYDYHUFV-CXUHLZMHSA-N 497.367 3.207 0 40 JGAB CCOC(=O)[C@]1(N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218238436 VKKSDQWJPJEYQS-RYRKJORJSA-N 458.761 3.303 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222625110 KQZSUAQTGZLOKU-OAQYLSRUSA-N 481.565 3.063 0 40 JGAB COc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 223497926 ZXQWYCTYRRBQGN-UHFFFAOYSA-N 484.574 3.232 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 224086554 FSDQQJQFAPKKHW-IBGZPJMESA-N 494.057 3.482 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1 224353179 CKKSLCFRKFGDFQ-UHFFFAOYSA-N 467.385 3.433 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224366730 BRBUFRFXLVUQPQ-IBGZPJMESA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224645713 KDYFAVGBDXARAQ-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1cccc(C(F)(F)F)c1 224765673 JWEHHQTXFLEYPQ-UHFFFAOYSA-N 469.529 3.384 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225151836 LMKONQNQTSAAKY-QFIPXVFZSA-N 495.592 3.373 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225403862 IWAXYRBJIJFHEZ-QGZVFWFLSA-N 480.030 3.393 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 225866196 QBZAWFMRJBBZMT-UHFFFAOYSA-N 492.985 3.240 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](CCSC)(C(=O)OC)N[C@H]3c2ccccc2F)cc1 245230245 NZMSDFCXJRXTFS-UGCAPWQASA-N 486.565 3.339 0 40 JGAB O=C(O)c1cnc(N2CCN(CCOc3ccc(F)cc3)CC2)nc1COc1ccc(F)cc1 257213705 CISZPGMZJYEQQS-UHFFFAOYSA-N 470.476 3.233 0 40 JGAB COc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1 260720491 GWJDRWOXGMUZJD-HXUWFJFHSA-N 489.638 3.038 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260727183 IOYBCMRKYMOMFW-HXUWFJFHSA-N 489.638 3.102 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260873350 FRLUCAIJEOBQOF-OAQYLSRUSA-N 487.666 3.247 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(F)cc1 408672761 ZWTUDFUFXLUEAW-TXFWVUOCSA-N 484.483 3.200 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C2=O)cc1 408961444 SWDMNOQYWNILQJ-JCMHNJIXSA-N 459.506 3.083 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1Cl 409130028 VTQHJYLPHLUJJK-UHFFFAOYSA-N 461.927 3.268 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(=O)O 409174623 VTVOVGRJKHGHNT-VCHYOVAHSA-N 456.476 3.142 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OC)c1 409215342 ZIGPMJHVENXVCW-FYJGNVAPSA-N 483.546 3.215 0 40 JGAB COc1cccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)n1 643575281 OCFQFGUSNDMYRK-UHFFFAOYSA-N 467.566 3.010 0 40 JGAB COc1cccc(NC(=O)N[C@@H]2C[C@@H](c3nc(C)nn3-c3nc4ccccc4[nH]3)CC[C@H]2O)c1 2332241668 UJCCELSGVVZGIO-IWMITWMQSA-N 461.526 3.279 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 885179 YUDILVAWVUIBRI-UHFFFAOYSA-N 494.617 3.154 0 40 JGAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)N1CCOCC1 1465555 SMAYYWVHLSUYHY-UHFFFAOYSA-N 455.605 3.336 0 40 JGAB O=S(=O)(CS(=O)(=O)c1ccccc1Br)c1ccccc1Br 1587325 WEASZDNVBVZIJR-UHFFFAOYSA-N 454.161 3.417 0 40 JGAB O=C(Nc1ccccc1F)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2094334 DPTLFFVJNGNGSL-QTEQDKRBSA-N 474.536 3.366 0 40 JGAB biogenic COC(=O)[C@@H](Cc1ccccc1)n1c(C)cc(C(=O)NS(=O)(=O)c2ccc(C)cc2)c1C 2638224 PQIUUZHSTCQGGK-JOCHJYFZSA-N 454.548 3.489 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)sc2c1CCCCC2 3262933 ROOPOPYIJHJXMW-KRWDZBQOSA-N 469.563 3.295 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)cc1 3409738 QXRRGOHTRKTJMK-UHFFFAOYSA-N 477.633 3.320 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)C[C@@H]2C)c1 4766562 SMNRTICYVFVYHO-KRWDZBQOSA-N 499.409 3.278 0 40 JGAB CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1CC 6878250 IIMWYIXBVUTMFT-UHFFFAOYSA-N 479.672 3.490 0 40 JGAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8746821 VDMMRVASRLQZJI-CQSZACIVSA-N 456.494 3.202 0 40 JGAB O=S(=O)(NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 8968189 NIHOMLDGZJHVAY-LJQANCHMSA-N 483.564 3.152 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1 9217663 WPGKHZGKHKAOCZ-INIZCTEOSA-N 468.514 3.164 0 40 JGAB CCCCCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c2ccccc2c1=O 9254938 AGONYDVKMRKGFW-UHFFFAOYSA-N 482.562 3.031 0 40 JGAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1ccco1 9309970 UKWAOFSDDMOCCM-UHFFFAOYSA-N 461.503 3.023 0 40 JGAB O=C(Cn1cnc2cc(F)ccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9411679 JSSAWJSEGBFOMA-UHFFFAOYSA-N 492.960 3.392 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCOc1cc(C)ccc1C)n2CCC 9464683 BAZPWHBGWJLHNI-UHFFFAOYSA-N 456.543 3.226 0 40 JGAB COc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9468146 ZMUOLYKTDIAGFP-ZDUSSCGKSA-N 469.357 3.119 0 40 JGAB COc1ccccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519227 DUVOKQUKDTYHEV-SFHVURJKSA-N 459.550 3.326 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCCCCC1 9625989 HMXSHPOLVGICKX-UHFFFAOYSA-N 457.596 3.222 0 40 JGAB CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c2ccccc2c1=O 9662045 YJQKDIXXUOOAHS-UHFFFAOYSA-N 466.519 3.301 0 40 JGAB COc1ccccc1N1CCN(C(=O)COCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)CC1 9668878 NFJDDYDGGVKCQX-MQAYZUIZSA-N 469.626 3.082 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)CC1 9750290 HNTSDKUQXLDTNW-UHFFFAOYSA-N 479.562 3.085 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1 9779594 NSUHXGSCQIIHSD-IBGZPJMESA-N 454.527 3.178 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3c(F)cccc3F)cs2)cc1 9828670 ZSLDJQCYWGYJHH-UHFFFAOYSA-N 453.492 3.090 0 40 JGAB Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 9860712 BZVJJEIGJPSBBI-LEWJYISDSA-N 468.604 3.129 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9882262 RQYCUYMXAZOODE-UHFFFAOYSA-N 482.558 3.394 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccnc2)cc1 9974105 ADOBPGRNGWXOKE-NHCUHLMSSA-N 462.458 3.173 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 10059821 YLAIZDUIHQULEV-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4cccnc34)CC2)cc1OCC 10708069 AAFGZMOFEHVJPE-UHFFFAOYSA-N 469.563 3.179 0 40 JGAB CCOc1ccc(F)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21 11689657 ZBAZMSUYBSZDJI-UHFFFAOYSA-N 462.499 3.190 0 40 JGAB CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc3nc(-n4cccc4)sc3c2)C(C)C)CC1 12408066 CFCHPGWCLROEHY-FQEVSTJZSA-N 483.594 3.142 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12486879 DTJHMUMGAAFRHN-WIOPSUGQSA-N 491.544 3.088 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)c1 12557304 NBKRHCGHWATHNL-UHFFFAOYSA-N 467.547 3.295 0 40 JGAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12568387 SBZPALBMYITYQW-JFIYKMOQSA-N 468.579 3.372 0 40 JGAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)cc1OC 12701688 UJFLOJQFNASUET-SFHVURJKSA-N 492.580 3.146 0 40 JGAB COc1cc(CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C2CC2)ccc1OC(F)F 12758819 MVOIEVFMYAXXGZ-UHFFFAOYSA-N 454.495 3.352 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1I 12806687 VKSDLXRLIFHDQC-UHFFFAOYSA-N 456.305 3.293 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3cccs3)n[nH]2)cc1 12854725 UCNHEFHCWMXJPS-LBPRGKRZSA-N 451.599 3.339 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)NC(=O)NC1 12893491 PAYPEVIGFRGGEU-UHFFFAOYSA-N 462.458 3.055 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024587 ULXJDEPEWPLSCT-BWKNWUBXSA-N 493.608 3.494 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NC(=O)Nc1ccc2c(c1)OCCO2 13108019 MWRDZWLUYYTYFC-SFHVURJKSA-N 453.495 3.104 0 40 JGAB CSCC[C@@H](NC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)O 13120187 PUDRBIVFCGHTPD-GOSISDBHSA-N 453.520 3.247 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 13130595 UGZJDDXULDXALF-SFHVURJKSA-N 494.569 3.308 0 40 JGAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13500766 HDOAQYPCBYVSGJ-OAQYLSRUSA-N 456.591 3.394 0 40 JGAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507344 CFPDBOBJCUQGML-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB Cc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 14135356 DZUDQDXBNRPVCA-UHFFFAOYSA-N 452.532 3.231 0 40 JGAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cc(C)ccc4OC)c(C)n3n2)cc1 15882129 QAOWNWQGOKDLEJ-UHFFFAOYSA-N 479.562 3.389 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NC1CCCC1 15935872 DNIDNMLUUBVNEO-UHFFFAOYSA-N 455.942 3.153 0 40 JGAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1CC 15982122 VPZJVURDMSGIDL-UHFFFAOYSA-N 455.536 3.193 0 40 JGAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)COc3cccc(OC)c3)co2)s1 16047799 HASGNJRRLFLMBS-UHFFFAOYSA-N 477.520 3.125 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3cccc(C)c3n2)sc2c1CCC2 16689557 CILXIPQHBRMMMB-GFCCVEGCSA-N 458.565 3.244 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3cccs3)c12 16993087 GFIYNRVIRRSJRL-AWEZNQCLSA-N 456.549 3.351 0 40 JGAB CCCCn1c(N)c(N(C(=O)CSc2ccc(C(F)(F)F)cn2)C2CCCC2)c(=O)[nH]c1=O 19193281 DDDPJSWSHWVMNQ-UHFFFAOYSA-N 485.532 3.401 0 40 JGAB O=C(Nc1cccc(Cl)c1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 19293456 XRXWGRUQVIEGBN-UHFFFAOYSA-N 498.967 3.319 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)CC1 19427071 KMWOXPMHYKWRHP-QFIPXVFZSA-N 474.579 3.288 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)c1 20018075 PAYPFPHVLSYVIX-NRFANRHFSA-N 458.580 3.298 0 40 JGAB CC1(C)Cc2sc3c(=O)n(-c4cccc(Cl)c4)c(=O)n(CCN4CCOCC4)c3c2CO1 20590444 UMHDVXNYEUAYSQ-UHFFFAOYSA-N 475.998 3.051 0 40 JGAB COC(=O)c1cc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)cc(C(=O)OC)c1 20767960 IOTHFGIZHVJWRL-UHFFFAOYSA-N 481.461 3.388 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 21139003 VEDFPHRQJPNFNF-YYIAUSFCSA-N 487.018 3.084 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1 22132300 UPFJXORQQWZPLN-UHFFFAOYSA-N 478.501 3.096 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1 22271701 ROPXXGSOJPTGEW-QHCPKHFHSA-N 468.575 3.300 0 40 JGAB CCCn1c(CCC(=O)Nc2ccc(N(C)C)nc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 22420666 KSXDDIIHKFNQJQ-UHFFFAOYSA-N 484.626 3.263 0 40 JGAB COCCn1c(C)cc(O)c([C@@H](c2ccc(Cl)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697686 YVTHXJCPNCXACS-XMMPIXPASA-N 468.985 3.469 0 40 JGAB COC(=O)c1ccoc1COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 23449281 YXMBQFXMEADCMG-UHFFFAOYSA-N 459.476 3.257 0 40 JGAB O=C1Nc2ccccc2C[C@@H]1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 27295451 JPTXFHQFVVNUIO-RBUKOAKNSA-N 460.534 3.022 0 40 JGAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(Br)cc2)c1=O 33140969 UDOYRTQNICCCOP-UHFFFAOYSA-N 492.399 3.031 0 40 JGAB COc1cc([C@@H]2Oc3ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3O[C@@H]2CO)ccc1O 34944434 CRPGUMMYQABYES-CYSDGLOUSA-N 466.442 3.392 0 40 JGAB endogenous,in-man CC(=O)c1ccc(OCC(=O)OCC(=O)Nc2ccc(I)cc2)cc1 40159159 LOGRWRGFMGSXBJ-UHFFFAOYSA-N 453.232 3.055 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)c(OC)c1 67219056 ZXTPWHCWZFIQHO-UHFFFAOYSA-N 486.488 3.177 0 40 JGAB CCc1noc(-c2cccnc2-n2cnc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c2)n1 71768249 OYZMRKRDKQCAIX-UHFFFAOYSA-N 457.538 3.459 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222649620 ZHZRUVMYPQRJFG-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 222753983 VZTBBLKXSPYRQA-UHFFFAOYSA-N 474.579 3.230 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222816723 CKFTWOPJVLTAEM-JOCHJYFZSA-N 489.638 3.102 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222959947 FVENUOKFVHKMPQ-OAQYLSRUSA-N 459.612 3.095 0 40 JGAB CN(CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1 223735638 UHUWGIDEEKYEFI-UHFFFAOYSA-N 465.988 3.249 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224086537 UMEVEIAULMVMKA-GOSISDBHSA-N 480.030 3.296 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCCC2)s1)c1ccc(Cl)cc1 224475240 CSDPVKKTLIHHBO-UHFFFAOYSA-N 458.993 3.462 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224606516 VJSSHEAUKLMGIM-QHCPKHFHSA-N 473.639 3.055 0 40 JGAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 224704178 QYOAEGKXYWOAIE-HSZRJFAPSA-N 455.624 3.390 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224872617 CLADYNAZICVTCA-QGZVFWFLSA-N 453.514 3.145 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 224898444 NJMLMTDWEPQULD-QFIPXVFZSA-N 485.562 3.402 0 40 JGAB CC1CCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1 225045713 LAPJIBOSVYTJII-UHFFFAOYSA-N 492.454 3.498 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225083553 GGXFMEMHXIAILU-NRFANRHFSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225577997 ZRBNZYXELOWAFO-XBYSBRQOSA-N 467.610 3.358 0 40 JGAB S=C(NCCN1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 225904882 AYPLUFVGLWWFTH-UHFFFAOYSA-N 490.633 3.450 0 40 JGAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)Cn3c(COC)nc4ccccc43)ccc2c1N 257324655 WPPRBSSTQRORIG-GOSISDBHSA-N 492.605 3.488 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)c(Cl)c1O 408550524 HQARNGQOFZIWLR-YRNVUSSQSA-N 475.748 3.475 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 408605547 JGBZKVPLGCGDGE-MRXNPFEDSA-N 461.584 3.407 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OCC)C2)cc1 408653790 FVSGFRIHZROBTR-GOSISDBHSA-N 468.506 3.187 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c(OC)c1 408663186 YGUTXVBNNJYZKW-AWEZNQCLSA-N 462.296 3.245 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1NC(=O)CC 408697503 JXMHLZOLSOIGIV-UHFFFAOYSA-N 466.512 3.038 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@H]1c1ccc(Br)cc1 408733125 WIRMSKXKZBUVOJ-SQWSFHKJSA-N 499.386 3.375 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)cc1Cl 409209175 GEVXKMSOMHNXOD-IUXPMGMMSA-N 459.911 3.188 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409339647 KAHCZXVVXGZKFX-UHFFFAOYSA-N 453.524 3.217 0 40 JGAB CCc1ccc(NC(SCC(=O)Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377758 JRIOEHLMFWRRMC-UHFFFAOYSA-N 452.536 3.295 0 40 JGAB COc1cc([C@H](CC(=O)N[C@@H](Cc2ccccc2)c2nc[nH]n2)c2oc(C)cc(=O)c2O)ccc1O 524730780 XEJPLUZOIDUHOZ-OALUTQOASA-N 490.516 3.108 0 40 JGAB biogenic CC(C)c1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)on1 643559028 JCWZHEJPDWPUQX-OAHLLOKOSA-N 476.961 3.001 0 40 JGAB COCC(=O)N1Cc2ccccc2N(C(C)=O)CC[C@H]2CCC[C@@H](C1)N2Cc1nccs1 643578202 QJBMWNIVCAVBCN-RTWAWAEBSA-N 456.612 3.298 0 40 JGAB O=C(CSc1nnc(-c2ccc(O)cc2)n1C[C@@H]1CCCO1)Nc1ccccc1N1CCOCC1 928749 JCILXWDXJVXCOZ-FQEVSTJZSA-N 495.605 3.397 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 931455 ZCKIFZYCTNWXMQ-UHFFFAOYSA-N 468.623 3.337 0 40 JGAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc(=O)c2c1 2343050 RVPFYVSSZZCZNW-IAGOWNOFSA-N 470.547 3.460 0 40 JGAB COc1ccc(-c2cc(C(=O)OCC(=O)N3CCOCC3)c3c(C)nn(-c4ccccc4)c3n2)cc1 3231196 DCZCICACQHHFKV-UHFFFAOYSA-N 486.528 3.420 0 40 JGAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NC(=O)NCc1ccccc1 3328929 RLDXJRJPFQOAEJ-UHFFFAOYSA-N 484.541 3.152 0 40 JGAB Cc1ccsc1CN(C(=O)COc1ccc(Br)cc1)[C@H]1CCS(=O)(=O)C1 8612039 CAXUIGYKRAYZBG-HNNXBMFYSA-N 458.399 3.414 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)N[C@@H]1CCCc2ccccc21 8877074 BNFAHMXTIIOCHW-OAQYLSRUSA-N 475.522 3.414 0 40 JGAB NC(=O)N[C@H](CC(=O)OCCN1C(=O)c2ccccc2C1=O)c1cccc(Oc2ccccc2)c1 8878545 GWZBLLVXWXOYCC-JOCHJYFZSA-N 473.485 3.418 0 40 JGAB N#C[C@@H](C(=O)c1ccccc1Br)c1nnc(N2CCOCC2)n1-c1ccccc1 9090882 BJOOATUCRYSHSZ-KRWDZBQOSA-N 452.312 3.356 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2=O)c1 9095604 FIEHBKIIHBZOHP-KRWDZBQOSA-N 471.579 3.298 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C 9137090 CMZHKGMAXMFQNL-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1ccccc1F 9218396 CLULILNOEBUOBV-UHFFFAOYSA-N 492.550 3.440 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC(CCc3ccc(O)cc3)CC1)n2C 9219834 AGQKCVMGIIQFAL-UHFFFAOYSA-N 498.649 3.333 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9220580 ZLNRMAJHNZABLX-UHFFFAOYSA-N 496.571 3.482 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 9255344 OFTBXMVDYLXZLP-IVCQMTBJSA-N 451.523 3.226 0 40 JGAB CCOC(=O)c1sc(NC(=O)CNc2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)c1C 9284301 QPWJRGMEZBYSPH-UHFFFAOYSA-N 480.539 3.486 0 40 JGAB COc1cc(C[C@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc(OC)c1O 9576270 UNSGBZPWUXKULU-WMZHIEFXSA-N 455.532 3.259 0 40 JGAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1 9660594 OHOCRBUEHDDIJN-UHFFFAOYSA-N 484.434 3.273 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1 9667724 FENDDTBONXDYHC-UHFFFAOYSA-N 489.594 3.125 0 40 JGAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CCCCC2)cc(OC)c1 9707439 BPAZJMVEWBEBDN-UHFFFAOYSA-N 457.552 3.040 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9783167 FJELAECZYVVMIX-VKGTZQKMSA-N 482.540 3.440 0 40 JGAB CCn1c(SCC(=O)N[C@@H](C)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9798039 NVNYAOIPDWMKLH-HNNXBMFYSA-N 494.664 3.108 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1ccccc1 10213308 QJTBHPQTAISRTH-UHFFFAOYSA-N 451.552 3.449 0 40 JGAB COc1cc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccccc2)cc(OC)c1 10433657 VELRAPFKVLZITR-LCUIJRPUSA-N 479.514 3.497 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccccc4s3)CC2)cc1 12389480 UGXJVSSTBIEXOM-UHFFFAOYSA-N 458.565 3.294 0 40 JGAB O=C(COC(=O)c1cccnc1SCC(=O)NCCc1ccccc1)NCCc1ccccc1 12591045 LQUXAUYPDZSMHB-UHFFFAOYSA-N 477.586 3.048 0 40 JGAB Cn1c(CCC(N)=O)nnc1SCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 12757255 WAFGVJTVEBUCOO-MRXNPFEDSA-N 478.534 3.042 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc(-c2ccccc2Br)n[nH]1)[C@H]1CCS(=O)(=O)C1 12786635 OGJSXFNTOYDZAN-OLZOCXBDSA-N 487.445 3.141 0 40 JGAB CC1CCN(Cc2nc(N3CCC[C@H](C(=O)N4CCOCC4)C3)c3c4c(sc3n2)CCC4)CC1 12848814 NBUMJCNGNSRDGI-IBGZPJMESA-N 483.682 3.487 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)N(C)CC(=O)Nc3cccc4ccccc34)CC2=O)c(OC)c1 12886511 QVYWSMFNRUOKKB-SFHVURJKSA-N 461.518 3.307 0 40 JGAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1cccs1 12898948 CKNLGGPWEMQCDS-SFHVURJKSA-N 474.023 3.360 0 40 JGAB CCn1c(CN2CCN(c3cccc(C)c3C)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 13038583 SBFALFJRPRKAJX-UHFFFAOYSA-N 455.628 3.246 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1 13296136 AHKTUHDBNDKJKT-UHFFFAOYSA-N 483.525 3.389 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccc(OC)c(OC)c1 13591758 JHKWQEOZHQTDID-HXOBKFHXSA-N 479.581 3.357 0 40 JGAB C[C@@]1(C(=O)OCCOCCOCCOC(=O)[C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 13764996 JXXMVTUOLROLKI-OKILXGFUSA-N 452.158 3.274 0 40 JGAB COc1cc(C(C)=O)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14351425 YMCQJSJPHUJCLY-KRWDZBQOSA-N 460.552 3.478 0 40 JGAB COc1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3c(C)cc(C)cc3Cl)C2=O)cc(OC)c1OC 14370981 CQRAQZAQXITHJA-HSZRJFAPSA-N 475.929 3.388 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)cc2)C[C@@H](C)O1 14628811 YQRZVFVYRBFLLH-DRSNIGMVSA-N 480.030 3.171 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc3nc(O)cc(C)n23)sc2c1CCCCC2 15881754 DGJUPCNNXYKLKF-UHFFFAOYSA-N 461.569 3.376 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1 15897496 SRUIQCBDCJHZTM-UHFFFAOYSA-N 487.534 3.246 0 40 JGAB CNc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(N)c1-c1nc(-c2ccc(C)cc2)no1 17051880 DBXNXBHCJAXPEN-UHFFFAOYSA-N 490.543 3.020 0 40 JGAB CCCCCn1nc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O 18983372 NJYQKNGXRHNWSU-UHFFFAOYSA-N 480.540 3.231 0 40 JGAB Cc1cc2nc(CSc3nnc(NC(=O)COc4ccc(C)c(C)c4)s3)cc(=O)n2o1 20583430 VOKIYMSMZZTICV-UHFFFAOYSA-N 457.537 3.374 0 40 JGAB CC(=O)Nc1nc(COC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cs1 21923080 CQWFWHGCVOOJTO-UHFFFAOYSA-N 481.577 3.110 0 40 JGAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)sc2c1CCCC2 26112315 SDXGKQTUFFRFDE-UHFFFAOYSA-N 466.581 3.361 0 40 JGAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2cccc(Br)c2)cc1C 28209897 BHQHUMDDVYWWQH-INIZCTEOSA-N 467.341 3.085 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 30063359 VONRRRVNPGHVSP-UHFFFAOYSA-N 462.955 3.489 0 40 JGAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 31037037 FVNAVZGAPIYWEQ-UHFFFAOYSA-N 450.461 3.331 0 40 JGAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 32123903 GCVMXXHWPZAWEF-UWJYYQICSA-N 453.926 3.070 0 40 JGAB biogenic O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 32666242 POOIDAJOPKJWFA-UHFFFAOYSA-N 451.882 3.313 0 40 JGAB Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)no1 32963852 BKRJYTROADABIV-UHFFFAOYSA-N 458.462 3.149 0 40 JGAB COC(=O)c1ccc2c(=O)n(-c3ccc4c(c3)OCO4)c(N3CCN(c4ccccc4)CC3)nc2c1 33300576 YKXXZQYMEVROHK-UHFFFAOYSA-N 484.512 3.228 0 40 JGAB COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)c(OC)c1 33862114 WDJTWDFFUKKCAC-UHFFFAOYSA-N 477.496 3.255 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(CN3CCCC3)c1)O2 38831926 ILERPIWBJGQEOD-DEOSSOPVSA-N 485.650 3.423 0 40 JGAB COc1ccccc1CN(C)C(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 44940924 XLEOLXTTYRYAQJ-UHFFFAOYSA-N 493.629 3.474 0 40 JGAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCN(C(C)=O)CC4)c3)no2)cc1 49155029 COVOWVZBIMLPIA-QHCPKHFHSA-N 489.580 3.096 0 40 JGAB biogenic,in-vitro CN(C)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 57494141 AEHLIQQJQNFHHI-UHFFFAOYSA-N 456.474 3.197 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1 57524329 TYENOCFPEOLMNG-UHFFFAOYSA-N 462.535 3.256 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 57589714 WDOFGEICPRFSSL-XMMPIXPASA-N 486.576 3.236 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607989 WPAQAOAVGBFEAA-FQEVSTJZSA-N 480.594 3.356 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3ccc(Br)cc3O)C2)cc1 60359330 UCHQPNMJXICCFR-OAHLLOKOSA-N 467.385 3.294 0 40 JGAB Cc1cccc(N(C)C(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67197274 ZPBWQJUEARRQBX-UHFFFAOYSA-N 452.312 3.292 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)CC1 67216220 BEOVSCSZRFQAJN-UHFFFAOYSA-N 475.567 3.480 0 40 JGAB C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 95364943 DSAIUJNWERCVMW-HNNXBMFYSA-N 494.552 3.475 0 40 JGAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)N1CCN(c2ccccc2)CC1 98211506 MUOONGIVLXFFKF-UHFFFAOYSA-N 457.490 3.283 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1 101165639 FFBOPQAHSBOHAJ-JKSUJKDBSA-N 462.691 3.034 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 115251603 CFHQXNIVRHFSAT-QGZVFWFLSA-N 459.543 3.101 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O)N1CCOCC1 214261995 SEHPAGUTWQTFRU-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222390418 JCGPVNIQEDPKCY-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223152859 QAEBSWMKDLISLC-ZEQRLZLVSA-N 463.607 3.186 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224290837 IYHDACGRZJOKQD-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 224310604 YPIUCVUNRWPBRB-UHFFFAOYSA-N 456.973 3.326 0 40 JGAB O=C(Cc1ccc(Cl)cc1F)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224419836 LUSZOUBPKVRACA-UHFFFAOYSA-N 454.951 3.391 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224567397 XPYJMJHHTHVBFF-JOCHJYFZSA-N 489.638 3.022 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225030890 IQEYDXRHHOERGP-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225052442 WXFUHNFWLMROGH-IBGZPJMESA-N 494.057 3.400 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225106857 ILALLNBNTRUKRV-RTBURBONSA-N 477.602 3.232 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c(OC)c1 225139460 WDWQBJFPIQLOEM-UHFFFAOYSA-N 479.580 3.066 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)s2)cc1 225737096 HUDVYXDUBZANBG-LBPRGKRZSA-N 450.517 3.146 0 40 JGAB Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1 257302738 SECVFTKLLQHUFE-XMMPIXPASA-N 474.989 3.102 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260756066 DYQOBKXFWLYHOU-LJQANCHMSA-N 489.613 3.376 0 40 JGAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O 408630377 SRYXBLKBWQKEBL-UHFFFAOYSA-N 466.563 3.033 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)c(OC)c1 408660431 LKRIAXGERGZEAL-YSGRDPCXSA-N 480.517 3.425 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409053414 JWCXLFARPCLTGK-ZEQRLZLVSA-O 477.972 3.431 0 40 JGAB C[C@H](NC(=O)N[C@H](C)c1ccc(OCC(=O)NC2CC2)cc1)c1cc(F)ccc1N1CCN(C)CC1 514119001 PWCIJXVBKPRLDI-MOPGFXCFSA-N 497.615 3.356 0 40 JGAB COc1cc2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC)cc3)coc2cc1OC(=O)[C@@H](C)OC 2060997150 JDVXDRPRRZOKFZ-UONOGXRCSA-N 456.447 3.349 0 40 JGAB COc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 666304 DTHDFECHWCMDOZ-ATEVHTGXSA-N 481.504 3.313 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 913526 XRBTUWLFDNNDQB-UHFFFAOYSA-N 477.542 3.409 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 914634 JOLOKLJOUWNFSF-LJQANCHMSA-N 484.574 3.301 0 40 JGAB CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(C)c2n1 2187547 XSQYNMHNBDIROT-UHFFFAOYSA-N 468.539 3.131 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1 4102057 RHJYBYJQABKPKJ-UHFFFAOYSA-N 474.564 3.011 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6481328 AXVIFXPYUAMVGE-KRWDZBQOSA-N 457.600 3.084 0 40 JGAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8745369 XKYORVOWHZFIAB-UHFFFAOYSA-N 482.558 3.304 0 40 JGAB Cc1c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 8966089 LPLJPIHZDHSHGC-UHFFFAOYSA-N 490.585 3.314 0 40 JGAB CCN1C[C@H](CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)Oc2ccccc21 9221409 JULBQFMFKOQPOF-KRWDZBQOSA-N 463.987 3.140 0 40 JGAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1C 9245439 ZGKNPFOUJIQQID-MRXNPFEDSA-N 453.568 3.377 0 40 JGAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(C)CC3)nnc12 9322759 CDUAQTMGWJCQSD-UHFFFAOYSA-N 477.590 3.452 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1 9531393 OVPHMBABTIJPLS-UHFFFAOYSA-N 469.574 3.437 0 40 JGAB C[C@H]1Cc2cc(C(=O)CSc3nnc(Cc4cccs4)n3C)ccc2N1S(C)(=O)=O 9812674 JKKAYYUPRYRQOP-ZDUSSCGKSA-N 462.622 3.153 0 40 JGAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9868912 QDLAHAZDZAYDLM-VQIMIIECSA-N 468.604 3.332 0 40 JGAB O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCN(S(=O)(=O)c2cccs2)CC1 10186862 XWNKKOLLFLZACV-UHFFFAOYSA-N 451.551 3.126 0 40 JGAB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)N3CCOCC3)c3ccccc3n2)cc1OC 10382899 VQHRXNYAEMPCQJ-MRXNPFEDSA-N 450.491 3.323 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)O)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 10386500 SJFIOXWJBXWRPF-SFHVURJKSA-N 452.532 3.239 0 40 JGAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(S(C)(=O)=O)cc1 10969611 XJPQBEIJSRLYFN-MRXNPFEDSA-N 458.561 3.382 0 40 JGAB CCOC(=O)CCCNC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 11708801 NEOOAWZJNSWXLX-UHFFFAOYSA-N 453.417 3.460 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)c(Cl)c1 12528432 WMRMTQJERVCFOS-IBGZPJMESA-N 450.322 3.058 0 40 JGAB O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12569460 TYEDDJCYOUEGHY-UHFFFAOYSA-N 488.562 3.472 0 40 JGAB CCn1c(CCC(=O)N[C@H](C)c2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 12579511 NLPVNRUCNLFSLA-CQSZACIVSA-N 464.538 3.395 0 40 JGAB O=c1[nH]c(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)nc2scc(-c3ccccc3)c12 12589121 RSRYMDYTHBLOSZ-GFCCVEGCSA-N 474.589 3.304 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)NCC1CCCCC1 12677539 DEEGHAUVOHZGRP-GOSISDBHSA-N 450.601 3.493 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCCO4)CC2)c(C)c1 12901536 OUGLQLWOQILZNM-UHFFFAOYSA-N 458.580 3.100 0 40 JGAB CCN(CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)Cc1ccc(Br)s1 12984777 HDCLCJDTXFIJFU-CQSZACIVSA-N 475.430 3.141 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)CC2)cc1 12986094 PTVDODOHPVNRPY-QHCPKHFHSA-N 488.606 3.477 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)NC(=O)Nc1ccc2c(c1)OCCO2 13108018 MWRDZWLUYYTYFC-GOSISDBHSA-N 453.495 3.104 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3cccnc3Sc3ccccc3)oc(C)c12 13108367 PIUZKLSJCIBLMD-UHFFFAOYSA-N 450.476 3.475 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1 13149995 HEHOUPRYAOGEOW-UHFFFAOYSA-N 474.514 3.314 0 40 JGAB C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)Nc2nccs2)n1C 13880408 FMMHKBCAMUQYTI-SNVBAGLBSA-N 481.401 3.256 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 14242370 WPSWPSSJYBWGSA-UHFFFAOYSA-N 490.947 3.433 0 40 JGAB COc1cc(OC)c(C2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 14245277 WWIYTQLNSKKKKD-HNNXBMFYSA-N 497.013 3.439 0 40 JGAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)c(F)c1 14250036 ZJDXOOWDBUPCFW-HXUWFJFHSA-N 462.275 3.197 0 40 JGAB Cc1cc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)nc(C(C)C)n1 15033146 KCCRTAJSKVMAJN-UHFFFAOYSA-N 476.581 3.192 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c1 15881052 TWMGSEPOSADVHM-UHFFFAOYSA-N 455.492 3.365 0 40 JGAB COc1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)c4ccc(C)cc4)nn3)CC2)cc1OC 17051152 BABCDYRAYFWQLH-UHFFFAOYSA-N 496.589 3.490 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1OC 20005825 XFGGVPKIBJGRKV-NRFANRHFSA-N 472.538 3.049 0 40 JGAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 20043190 YXIIMXYJADLTQT-FQEVSTJZSA-N 464.584 3.382 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc(Cl)s1 21763260 HDRGOJVMMFHTKK-UHFFFAOYSA-N 455.916 3.021 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1=O 23077401 RUMGPXUDKWMJNI-RBUKOAKNSA-N 487.597 3.225 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1 24045550 ZHVBGBDSUZFQQU-YUWCZGPHSA-N 454.454 3.262 0 40 JGAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccco3)c2=O)=N1 27838894 XSERKXULBMXWET-FBHQFGEZSA-N 482.558 3.189 0 40 JGAB C[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1)c1ccc(-c2ccccc2)cc1 29097837 HUPNFRYZHMROQE-GOSISDBHSA-N 465.575 3.329 0 40 JGAB CCOC(=O)COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 36612773 ACMQSXCHUONJIP-JOCHJYFZSA-N 497.573 3.237 0 40 JGAB O=C(O)Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1 38245745 QBXNXHODSIQDRT-AWEZNQCLSA-N 490.434 3.186 0 40 JGAB O=C(NCc1ccco1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487435 SGOTVAYBEBZHCH-UHFFFAOYSA-N 465.984 3.435 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5OCC)no4)[C@H]3C2=O)cc1 38652552 PNXYIHQFCABLLL-VQTJNVASSA-N 462.466 3.027 0 40 JGAB O=C1NC(N2CCN(c3ccccn3)CC2)=N[C@H]1[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 40385397 SSWSDPCFWZFYEZ-GOTSBHOMSA-N 488.979 3.134 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 44872699 QOOAWCIQCYHBMA-UHFFFAOYSA-N 473.614 3.280 0 40 JGAB COCCCNC(=O)Cn1cnc2sc(-c3nc(-c4ccc(Cl)cc4)no3)c(C)c2c1=O 49001689 XJTIPYGZUMSQIA-UHFFFAOYSA-N 473.942 3.290 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN(c3ccccc3)CC2)ccc1C 57362839 VKDOEXMPQHQKPU-HXUWFJFHSA-N 458.628 3.175 0 40 JGAB O=C(c1n[nH]c2ccccc12)N1CCN(CC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)CC1 62606727 SQKSHTJSBQOZGU-HXUWFJFHSA-N 488.573 3.353 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3)n(Cc3ccc4c(c3)OCO4)c(=O)c21 64817343 WXELTSRBDYKXKJ-UHFFFAOYSA-N 477.546 3.429 0 40 JGAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1ccc2c(c1)OCCO2 67208597 CTKYHRYLNILZMZ-UHFFFAOYSA-N 453.458 3.121 0 40 JGAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)c1 67217887 DWZSUGPENQGIJD-UHFFFAOYSA-N 478.549 3.010 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 89779506 NDZYXTYDLPRAGF-UHFFFAOYSA-N 467.513 3.452 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Nc3nc(C)cs3)CC2)cc1 101509746 DHYNKJWAOIEHOA-IYBDPMFKSA-N 450.586 3.133 0 40 JGAB COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)Nc1ccc(Br)cc1 101713812 GHXDATMTADEYAB-UHFFFAOYSA-N 462.325 3.440 0 40 JGAB CCn1c(S[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(S(N)(=O)=O)ccc21 103339952 RZCWBRNFNXYRRQ-KDEOKCCVSA-N 450.630 3.125 0 40 JGAB COC(=O)CNC(=O)Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 107884601 FKUXJJFDNWCNKZ-UHFFFAOYSA-N 469.501 3.018 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)CC1 139593300 PHPJJAAZIQWXBV-UHFFFAOYSA-N 474.579 3.082 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222952589 GMXLDILDZHAMBJ-SFHVURJKSA-N 477.602 3.269 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223109195 BOQLNKLCMXLPFC-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223354745 NWSOXMGHIXUFRS-NDEPHWFRSA-N 471.601 3.448 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224378983 AXTXKZMDWNFCNI-QHCPKHFHSA-N 489.613 3.458 0 40 JGAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(OC)c1 224566964 VFXDZXSXCUFWOC-UHFFFAOYSA-N 454.917 3.262 0 40 JGAB COc1ccc(OC)c(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c1 224718262 DZYJJQNKNOSEGR-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)sc(=O)n3C)CC1 225050651 AGLHKQSGGYSJPQ-UHFFFAOYSA-N 459.593 3.089 0 40 JGAB C[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225059889 BHUMZABNATZXJJ-LLVKDONJSA-N 473.498 3.412 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)Cc1ccccc1F 225488833 LCTRKSRMIAMFHG-UHFFFAOYSA-N 454.936 3.398 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cc2)CC1 226074971 VRCBDZRZCRTAEJ-UHFFFAOYSA-N 486.590 3.329 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226087698 XYPFCPNFEIYRBQ-UHFFFAOYSA-N 472.567 3.488 0 40 JGAB COc1ccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCCN(C5CCNCC5)C4)nc32)cc1 257257576 KQFQXPVAAWTZGD-NRFANRHFSA-N 463.626 3.247 0 40 JGAB Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)c3cccc(OCCN4CCCC4=O)c3)C2)n1 257293057 QNYHMJBXBGVVKP-SANMLTNESA-N 465.598 3.046 0 40 JGAB CN([C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1)S(C)(=O)=O 260811002 LYHRMDVKKIGKBC-QFIPXVFZSA-N 451.548 3.188 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3ccccc32)cc1 260846196 JAMNDXJOBACMCA-XMMPIXPASA-N 466.559 3.284 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 260861101 BLABWPWIBMQEJN-OAQYLSRUSA-N 473.639 3.113 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409075706 ZGAMQTMONMSMRX-ROXTXEQZSA-O 474.537 3.037 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 409139111 MPWHFNZDSRCDID-OAHLLOKOSA-N 467.551 3.132 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409386094 CWHMXPYIZVZIKO-UHFFFAOYSA-N 470.422 3.348 0 40 JGAB O=C(N[C@H]1CS(=O)(=O)C[C@H]1NC(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl 575419580 UBNWCWGHKOMEER-CVEARBPZSA-N 461.798 3.018 0 40 JGAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1cnnc1 585270514 DZCAVRYZQFAUAQ-UHFFFAOYSA-N 466.582 3.388 0 40 JGAB Cc1cc(C)n(CCCC(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c(=O)n1 643554406 IGWNXRVYQVVIMP-UHFFFAOYSA-N 495.668 3.384 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccnc(C)n3)CCO2)C1=O 643557440 VXUKMBFAQHEMIV-MHZLTWQESA-N 480.609 3.430 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 879397 RIFWCDYHTPENMD-UHFFFAOYSA-N 472.655 3.268 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 1459540 LSEWAVUPXHIKLY-UHFFFAOYSA-N 469.490 3.131 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)NC(c2ccccc2)=C(C(=O)OCC)c2c1c(=O)cc[nH]c2=O 1625453 AVNLKYQQKOWVNH-UHFFFAOYSA-N 484.508 3.201 0 40 JGAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3275254 HGJHWYGTOXFWCF-UHFFFAOYSA-N 490.537 3.281 0 40 JGAB COc1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 3464440 BPFPZSHCGUNMAE-UHFFFAOYSA-N 460.335 3.380 0 40 JGAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 6134571 DNKFTJJUDQYBLK-NRFANRHFSA-N 495.605 3.383 0 40 JGAB CCCCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2cc(S(N)(=O)=O)ccc21 6147751 UPUFLMFGESCJHF-UHFFFAOYSA-N 482.653 3.026 0 40 JGAB Cc1ccc(NC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 6195350 MTMJXYCDHPSBLQ-UHFFFAOYSA-N 453.564 3.498 0 40 JGAB COc1ccc2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2c1 6282821 KJEBQTOFEILCRL-OAQYLSRUSA-N 452.559 3.037 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6481510 YRKOJCYDWTUQJL-QGZVFWFLSA-N 473.599 3.097 0 40 JGAB Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1 8587942 DCWNATQAIZDVFI-UHFFFAOYSA-N 477.999 3.263 0 40 JGAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCN(c4ccccn4)CC3)no2)cc1 8623758 BOCCUHDPGWMPES-VXKWHMMOSA-N 475.593 3.252 0 40 JGAB biogenic,in-vitro Cc1cc(C)n(CCCNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)n1 8745395 VPZVHIRCCBQGGK-UHFFFAOYSA-N 467.551 3.175 0 40 JGAB Cc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1S(=O)(=O)N(C)C 9130158 JSVAWYGYNGSPGG-UHFFFAOYSA-N 469.329 3.087 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)CC2)cc1 9167753 YNPAXSQCHPZAPL-UHFFFAOYSA-N 476.942 3.438 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1[C@@H](C)Oc1ccccc1 9263848 SUXGBRVIOLFCGX-OAHLLOKOSA-N 466.567 3.359 0 40 JGAB C[C@H](NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)c1ccccc1 9327680 AJUMKVWPRZONKQ-HNNXBMFYSA-N 457.987 3.411 0 40 JGAB Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2cccc3ccccc23)n(C)c1=O 9425161 OIUWYZRPIPEFQO-UHFFFAOYSA-N 463.607 3.213 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 9481701 HDDWEQSWUWQIKE-UHFFFAOYSA-N 498.952 3.158 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c1C 9499139 LSJBLZIGFINLMM-UHFFFAOYSA-N 480.472 3.025 0 40 JGAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O 9509597 AEOHIXWVVCGUFM-UHFFFAOYSA-N 498.948 3.161 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc(OCc2ccccc2)cc1 9546626 JVBZDZGQWLONOI-UHFFFAOYSA-N 499.614 3.412 0 40 JGAB O=C(CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)N[C@@H]1CCS(=O)(=O)C1 9616804 HHECKFYJKFNZGL-OAHLLOKOSA-N 476.605 3.469 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)NC(c1ccccc1)c1ccccc1 9726369 LNYCMVQMQSSCNF-INIZCTEOSA-N 457.577 3.045 0 40 JGAB CCCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)nc21 9805904 NMFGCUCSRNKGLN-SFHVURJKSA-N 463.563 3.382 0 40 JGAB O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9882466 PTTNZADOCAKPOW-UHFFFAOYSA-N 482.345 3.013 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)cc2)c1 10787267 RYTANYWLIGVQQX-UHFFFAOYSA-N 463.442 3.481 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc(Cl)s3)CC2)cc1 10902930 HLZJICGDLQWQAD-UHFFFAOYSA-N 499.994 3.405 0 40 JGAB CSCC[C@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)N1C(=O)c2ccccc2C1=O 11405453 LLHITCJPZKXCFF-GOSISDBHSA-N 467.499 3.268 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444710 TURGRDUZZUOHRD-CQSZACIVSA-N 485.924 3.230 0 40 JGAB CC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(C)cc3)c(=O)n2C)c1 12236883 AIDIYESNADFBKE-UHFFFAOYSA-N 450.520 3.274 0 40 JGAB CCn1c(CCC(=O)N[C@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 12602657 YTQWIDDATJQDKC-MRXNPFEDSA-N 458.584 3.125 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2C)CC1 12608734 FNUXEPVLEXLJPG-UHFFFAOYSA-N 484.666 3.493 0 40 JGAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cccc(S(=O)(=O)N2CCOCC2)c1 12754600 ZPHNKJLDKYIBEH-SFHVURJKSA-N 452.985 3.328 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(Br)cc3)CC2)cc1 12776739 NLEPWVVYIZXSJB-INIZCTEOSA-N 481.412 3.494 0 40 JGAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(Cl)c(OCC(C)C)c(OC)c1 12891974 PLSHHYPFUJJYLX-UHFFFAOYSA-N 454.976 3.363 0 40 JGAB COc1ccccc1-c1nn(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(=S)n1C 12913910 YAYADBRLIAIXDV-GOSISDBHSA-N 458.609 3.273 0 40 JGAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NCC1(N2CCOCC2)CCCCC1 12942553 IRGNQAXZHRFMRV-RMKNXTFCSA-N 459.591 3.358 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12974214 ZNNWNKJTHKPBOA-UHFFFAOYSA-N 470.378 3.455 0 40 JGAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13030749 AHZNUXIEIWDQFV-DEOSSOPVSA-N 460.538 3.352 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc(S(N)(=O)=O)c4)c(=O)c23)cc1C 13068249 BQARAPXHJTXAAY-UHFFFAOYSA-N 468.560 3.028 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508414 FVYCZBWQWXVMOG-VWLOTQADSA-N 475.549 3.487 0 40 JGAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13509187 REBGPHQJJRVDCH-DEOSSOPVSA-N 493.589 3.034 0 40 JGAB Cc1sc2ncnc(N3CCC(C(=O)OCC(=O)Nc4ccnn4C(C)C)CC3)c2c1C 14167745 ZVEBSBVTUWGPTC-UHFFFAOYSA-N 456.572 3.484 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)sc2c1CC[C@@H](C)C2 14246202 SJMDWFCXIDRLNI-RISCZKNCSA-N 485.566 3.288 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)c(OC)c1 14349984 IYIKHCSUJCJWQS-UHFFFAOYSA-N 451.523 3.072 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)c1C 16644337 QQXLBADRSJAJIE-KRWDZBQOSA-N 480.428 3.082 0 40 JGAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 18019374 RSGPIMBUDQQNAD-QHCPKHFHSA-N 453.564 3.325 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860750 MOACPMHGXWKFCF-INIZCTEOSA-N 450.944 3.307 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1C 20008586 WLNIYROMVRNGNY-QHCPKHFHSA-N 452.576 3.252 0 40 JGAB O=c1[nH]c(=O)n(Cc2cccnc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 20546807 XNLYBDMQHNRQGL-UHFFFAOYSA-N 469.345 3.172 0 40 JGAB COc1cccc(CNC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)c1OC 21657182 YHULFJFDLRNHFL-UHFFFAOYSA-N 479.606 3.229 0 40 JGAB Cc1cc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)CC2)nc(C(C)C)n1 22242417 YLDRYWMISNKHPE-LJQANCHMSA-N 490.530 3.337 0 40 JGAB CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nnc1-c1cccs1 23935971 INVWDHYARJUPRN-UHFFFAOYSA-N 471.608 3.192 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(-c2nnnn2C2CC2)cc1 24775712 HCQJTLGNGQETHN-UHFFFAOYSA-N 478.328 3.025 0 40 JGAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cc2c(cc1Br)OCCO2 24946836 QKWSNRRNEVYIHC-UHFFFAOYSA-N 453.676 3.238 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nn3c(COc4ccc(OC)cc4)nnc3s2)cc1 27525866 YYCPCZRKAOUGRM-UHFFFAOYSA-N 485.547 3.291 0 40 JGAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 30755397 WGJXJDPKJCNWLK-UHFFFAOYSA-N 492.766 3.369 0 40 JGAB C[C@H](c1ccccc1Cl)N1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1 31213577 PWVNIBHEBFCSTN-GOSISDBHSA-N 468.985 3.102 0 40 JGAB Cc1noc2nc(C3CC3)cc(C(=O)NCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c12 32937037 LNNQKBDXTQWJPW-UHFFFAOYSA-N 451.502 3.016 0 40 JGAB Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325657 RNLOYLMITHJKTG-GOSISDBHSA-N 453.520 3.242 0 40 JGAB CN(C)[C@@H](CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1ccco1 34887538 MQYGRYKBPSQYHB-NRFANRHFSA-N 498.536 3.094 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)c3ccc(NC(C)=O)cc3)co1)CC2 36369924 JACKVDUJGBRGAA-UHFFFAOYSA-N 492.528 3.435 0 40 JGAB biogenic COc1ccc(-c2csc(CN3CCN(C(=O)CCn4cnc5ccccc5c4=O)CC3)n2)cc1 38488184 LXXREMDMWYDOAR-UHFFFAOYSA-N 489.601 3.263 0 40 JGAB CC(C)n1cnc2nc(COc3cccc(NC(=O)COc4ccc(F)cc4)c3)cc(=O)n21 41076902 WBLXMDSAZLVOGT-UHFFFAOYSA-N 451.458 3.208 0 40 JGAB COCCOC(=O)c1c(NC(=O)CN[C@H](Cc2ccccc2)c2ccccc2)sc(C(N)=O)c1C 57289923 IFJJEJJOFFFVNJ-HXUWFJFHSA-N 495.601 3.471 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)NCc1ccccc1Cl 67219224 WWSIVNGTZQJYIC-UHFFFAOYSA-N 478.871 3.322 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 96901545 YFVDJUAQNFUABI-QHCPKHFHSA-N 474.565 3.213 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223032742 OWKBAWAPYZHUNG-OAQYLSRUSA-N 473.639 3.258 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223101928 XGSQTANXSDFMJL-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 223541466 JTPPPQNUHPKACR-OAHLLOKOSA-N 466.319 3.223 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)CC2)c1C 223728953 ZTTGMUUKWUQKSR-UHFFFAOYSA-N 450.004 3.067 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2cccc3ccccc23)cc1OC 223731392 KONYQGGXOAAPFB-UHFFFAOYSA-N 456.564 3.227 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 223748007 NQTBZVCUJMCCKD-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224109123 RUEPUZQAJSADQG-HXUWFJFHSA-N 499.555 3.415 0 40 JGAB CCc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 224386469 KBVDAKXOJHSFIR-HSZRJFAPSA-N 458.624 3.419 0 40 JGAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224734295 WRTZHOVWOBTQJE-QFIPXVFZSA-N 480.030 3.033 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1 225057342 YJDLJEBWFDKNRD-UHFFFAOYSA-N 477.633 3.361 0 40 JGAB CCOC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225707715 GGFHETQFYFAYAQ-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)CC1 225852208 OEPWFZYSLRFGMK-UHFFFAOYSA-N 459.593 3.268 0 40 JGAB O=C(NC1CCCCC1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@H]13 231619743 TWXHXVRWGCMGNB-VYZOEPQYSA-N 491.632 3.235 0 40 JGAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@H]2C)n1 260740063 SETIRKSZFKJREC-LJQANCHMSA-N 469.659 3.115 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3cccc4ccccc34)C2)cc1 260951561 YLDZIYBJOCULQH-FQEVSTJZSA-N 468.575 3.444 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCN(Cc2ccccc2)CC1 408559100 UHXWEOGQONTXKE-UHFFFAOYSA-N 492.041 3.238 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(O[C@H](C)C(=O)NCC(C)C)cc3)CC2)c1C 408609354 SQFLMSKZLACYQZ-OAQYLSRUSA-N 473.639 3.354 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)c(OC)c1 408644204 FFMAQSJJCGHTTD-UHFFFAOYSA-N 457.504 3.203 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC[C@H]1CCCO1 408662317 RHKUECVPEKLTEI-NYHLSKOMSA-N 499.394 3.265 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408671425 YBQLDKPLVNYGKJ-WVZRZZCNSA-N 462.502 3.416 0 40 JGAB CCc1ccc(N[C@@H]2NC(=O)/C(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1 408780610 GFYXQSDKNGVYAL-IGOPPTDCSA-N 480.615 3.372 0 40 JGAB O=C(Nc1ccc(I)cc1)c1ccc(N2C(=O)c3cncnc3C2=O)cc1 408976733 SRQKSNPYMHQSLZ-UHFFFAOYSA-N 470.226 3.134 0 40 JGAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409355187 BWESUNRNHJVIJO-NVNXTCNLSA-N 480.420 3.331 0 40 JGAB O[C@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585273283 BRAAIFMMXNVOAA-VWLOTQADSA-N 455.530 3.134 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCCC3)cc2)C[C@](O)(COc2ccc(F)cc2)C1 585279550 DAAOZOXZLCFZCI-MUUNZHRXSA-N 499.627 3.165 0 40 JGAB Cc1cccc(C)c1OCC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643557316 RORBZXASQCYKOB-MHZLTWQESA-N 466.578 3.201 0 40 JGAB O=C(NCCN1CCCC1=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584428 MLRBBKWFKOCMSC-UHFFFAOYSA-N 477.609 3.134 0 40 JGAB CCOc1cc(CN2CC[C@H]3CC(=O)N(C)C[C@H](O)C(C)(C)COCCC[C@H]3C2)ccc1O 1534612089 GSLRVXSFGPLMNI-HFMPRLQTSA-N 462.631 3.275 0 40 JGAB CC[C@H]1C(=O)N(CC)CCN1C(=O)N[C@@H](c1ccc(OC)cc1)c1ccc(OC)cc1OC 1679156934 ZKLDUYSUJARBKF-GMAHTHKFSA-N 455.555 3.454 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccccc1 648956 HPLZFRXROVUOOH-FCKOQQNDSA-N 484.581 3.211 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 914396 YBQKFAPFKQSSJR-NRFANRHFSA-N 484.574 3.301 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ncc(C(F)(F)F)cc1Cl 3286958 LBZOYUIHGDYXNU-UHFFFAOYSA-N 469.803 3.312 0 40 JGAB CN(CC(=O)OCCOc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 3373665 BMXHOQYQZOKESA-UHFFFAOYSA-N 462.749 3.345 0 40 JGAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C 3552652 ZBTTYEKGTKPCSW-IBGZPJMESA-N 452.584 3.169 0 40 JGAB CC(=O)Nc1ccc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 8707637 GRVZXGCXPZPEGB-UHFFFAOYSA-N 461.609 3.228 0 40 JGAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 8765371 KARAYELYATWDMS-UCGFNCKJSA-N 454.306 3.077 0 40 JGAB biogenic CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8878607 LTSXHVYHGUJCIG-IBGZPJMESA-N 479.484 3.001 0 40 JGAB COc1ccc(CCNC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1OC 8994531 YGBIXPHOSJJUIJ-QFIPXVFZSA-N 479.577 3.312 0 40 JGAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9120513 GUACVVHDMJLRIP-UHFFFAOYSA-N 458.565 3.176 0 40 JGAB CCn1cnc2c1c(=O)n(Cc1cc3c(cc1Br)OCCO3)c(=O)n2Cc1ccccc1 9349301 KYYYVVIZQDXJSK-UHFFFAOYSA-N 497.349 3.010 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2Cl)C[C@H](C)O1 9469408 LBZIICXLCOIZCB-IRXDYDNUSA-N 496.004 3.239 0 40 JGAB Nn1c(Cc2cccc3ccccc23)nnc1S[C@H](C(=O)N1CCOCC1)c1ccccc1 9478351 WZSFSVPUIHKEAH-QHCPKHFHSA-N 459.575 3.428 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)C[C@H](C)O1 9501461 NQWRXZTXQOIGII-PMACEKPBSA-N 471.623 3.010 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(OC)cc3)o2)c1 9587899 FUVDYLUEAOIIOB-UHFFFAOYSA-N 490.607 3.184 0 40 JGAB Cc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 9591588 MCAJTKUGKJQAHB-OALUTQOASA-N 464.012 3.301 0 40 JGAB CN(C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)[C@@H]1CCS(=O)(=O)C1 9661946 HDIZTSSIHUYECF-SNVBAGLBSA-N 457.986 3.342 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 9665122 VFEMHNUNCWVVSM-XKGZKEIXSA-N 450.601 3.267 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1 9835730 MLVRVNHVMYRRSD-UHFFFAOYSA-N 491.061 3.295 0 40 JGAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9838323 CHNWDCIESWSIDZ-AWEZNQCLSA-N 450.973 3.062 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n1-c1ccccc1 10050344 XWSSLHOAUBSEGW-UHFFFAOYSA-N 477.011 3.394 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)cc1 12111333 KEFWWGFLDWOJEL-GOSISDBHSA-N 466.563 3.356 0 40 JGAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)CC(F)(F)F 12791571 NWOUGRXPVZNWMP-UHFFFAOYSA-N 487.519 3.113 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 12987149 XRFKPOHUTGJBCE-UHFFFAOYSA-N 463.987 3.438 0 40 JGAB Cc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=S 13071675 WTPYQRVOYXHISL-LFIBNONCSA-N 455.609 3.288 0 40 JGAB CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13085199 JAZPSZCWAKEAJG-OAQYLSRUSA-N 460.937 3.339 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13114506 JJPUDCUVZPIWNH-UHFFFAOYSA-N 471.623 3.014 0 40 JGAB COc1ccccc1N1CCN([C@@H](c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505181 LKYQLIGTZXBFED-SANMLTNESA-N 484.560 3.370 0 40 JGAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)c1 13506935 GSIABZXQBZGIDZ-XMMPIXPASA-N 476.533 3.246 0 40 JGAB COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1S(=O)(=O)NCCc1ccccc1 13581946 AVLDAESDGOBNGE-UHFFFAOYSA-N 467.547 3.427 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc4[nH]c(C)nc4c3)n2C)S(C)(=O)=O)cc1 15019657 JBPWXBKMOXIFBK-UHFFFAOYSA-N 499.622 3.005 0 40 JGAB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc(Br)c1OC 16834829 GBQHEPWRVUXLIN-UHFFFAOYSA-N 486.340 3.055 0 40 JGAB Cc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c1 17135349 NEDZWWILASGFSJ-UHFFFAOYSA-N 458.971 3.384 0 40 JGAB Cc1c(-n2nnnc2S[C@@H](C(=O)N2CCCCC2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 18379613 VNNRTHTZQFZDSQ-JOCHJYFZSA-N 489.605 3.306 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)Oc2ccc(Cl)cc21 20107191 SKMAHCLUWNPCGC-JOCHJYFZSA-N 499.976 3.436 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 20456192 UDHVJFUZHZUUCZ-IBGZPJMESA-N 465.959 3.036 0 40 JGAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22797248 KOQUJXWWSOTAJA-HSZRJFAPSA-N 481.645 3.254 0 40 JGAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1ccccc1CN(C)C 24083928 IUVIZGHRZCSOMT-KJLVKZSNSA-N 461.653 3.076 0 40 JGAB COc1ccc(C(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1OC 26324644 XEALPZJJQJJOAN-UHFFFAOYSA-N 460.534 3.365 0 40 JGAB O=S(=O)(c1ccc(SCc2noc(-c3ccc(Cl)cc3)n2)nc1)N1CCOCC1 29391501 UALMWQADLCYNTI-UHFFFAOYSA-N 452.945 3.098 0 40 JGAB COc1ccc(C(C)=O)cc1CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 35307880 BUIPBDPVIXITTN-UHFFFAOYSA-N 477.483 3.242 0 40 JGAB CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 35442460 TUYWOKNBIHNKHL-DWLFOUALSA-N 494.583 3.237 0 40 JGAB biogenic,in-vitro C[C@H](OC(=O)CNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1 40081987 WMWRVWJRMNAELM-HNNXBMFYSA-N 460.533 3.389 0 40 JGAB C[C@H](c1cccc(C(F)(F)F)c1)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C1CC1 40155721 DFYYTRCJJPRFDL-CQSZACIVSA-N 455.502 3.195 0 40 JGAB COc1ccnc(N2CCN(C(=O)/C=C/c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)n1 40158070 GSCXYMSIJVXAOM-CMDGGOBGSA-N 466.973 3.362 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 43757587 OFCRDRWKPCXOKF-VWLOTQADSA-N 493.656 3.470 0 40 JGAB Cc1ccc(SCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 44791312 XLBUXOKXRWDPAS-UHFFFAOYSA-N 457.415 3.432 0 40 JGAB CSc1ccc(N2C[C@H](C(=O)Nc3ncccc3I)CC2=O)cc1 48236395 HEZHZJZHUHCJKJ-LLVKDONJSA-N 453.305 3.400 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)NCc1ccc(F)c(Cl)c1 51357913 DEPAYCYDDPJWNF-UHFFFAOYSA-N 469.875 3.460 0 40 JGAB CCN1CCN(c2ccc(F)cc2[C@H](C)NS(=O)(=O)c2cc(C(=O)OC)ccc2C)CC1 58139862 BVBIPVNORGAWHF-KRWDZBQOSA-N 463.575 3.102 0 40 JGAB O=C(COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCCCn1cccn1 62573931 DRPVMGKPGGTHEU-HHHXNRCGSA-N 496.055 3.467 0 40 JGAB O=C(/C=C(/c1ccccc1)C(F)(F)F)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 95537635 ONTITPPSIJCJMR-LGMDPLHJSA-N 464.469 3.042 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccc(Cl)cc3)CC1)C=C2 96223952 CLZHCWPXZSAHHV-UHFFFAOYSA-N 455.942 3.061 0 40 JGAB CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21 101092728 JHKYHFPGDQUJHE-CJSSEVFESA-N 487.394 3.429 0 40 JGAB C[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668132 PNQUKVQBOTWTRZ-CYBMUJFWSA-N 458.458 3.120 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 222775337 OKPPCIXQXBNACJ-UHFFFAOYSA-N 482.942 3.083 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223529300 UQVRUNUYEQRIEU-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223610820 MYOSNZCHWCTQOT-SFHVURJKSA-N 480.030 3.276 0 40 JGAB Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC1CCCC1 223785841 SNXZDHITHUVIBW-LJQANCHMSA-N 497.617 3.006 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 223797377 SYQVICQDEJSIEC-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1 224139710 BVWZXJWCYBTECC-UHFFFAOYSA-N 458.550 3.418 0 40 JGAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224329045 WOJGMBXWAWLIMM-INIZCTEOSA-N 497.411 3.196 0 40 JGAB COc1ccc(OC)c(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)c1 224717899 ZCWONSZVGKYDFK-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224985408 BNZJUQQLKIKWSX-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225066772 BULQVYNQKNLEHD-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225110629 NULKWBTYPOHOGI-VQTJNVASSA-N 489.638 3.102 0 40 JGAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(C)c1 225171304 PAAGONZJRMHBOA-UHFFFAOYSA-N 466.972 3.418 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225390521 MQUIABNESDGGQE-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225718840 XDVLNDINMBGSMX-UHFFFAOYSA-N 451.976 3.270 0 40 JGAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cn4ccnc4cn3)CC2)n1 257324439 WORVTPNCLMEHEI-GOSISDBHSA-N 457.538 3.200 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409057592 KDFLXCBLBNGFAQ-RPBOFIJWSA-O 457.554 3.086 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 409329479 GIZGLUREDNHEJY-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCCCn3ccnc3)ccc21 643583988 QUJASOVUOWKJAW-UHFFFAOYSA-N 455.603 3.126 0 40 JGAB CCOC(=O)CN(C(=O)COc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 2318453 VGWMFYSLZOJGNH-UHFFFAOYSA-N 460.335 3.461 0 40 JGAB Cc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br 3216603 TXSOHSKXZUDFEG-UHFFFAOYSA-N 495.395 3.279 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Br)cc2)cc1 3278690 XGCHGKCJQHRHJV-UHFFFAOYSA-N 469.357 3.275 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccco2)nc2ccccc12 3319107 HMSBOTBYKOECEA-UHFFFAOYSA-N 459.458 3.229 0 40 JGAB COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 8582958 GMHURMVEICUXQA-UHFFFAOYSA-N 467.533 3.169 0 40 JGAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2c(C)c(C)sc2n1 9056138 UGVJHDMOJOQJFL-UHFFFAOYSA-N 490.676 3.383 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9264034 FSHZWVJFNKNRMF-AWEZNQCLSA-N 453.524 3.327 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9378516 OAVDIEOORJSPAK-NRFANRHFSA-N 497.573 3.419 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 9467766 KQLKYHICSKCOFR-QGZVFWFLSA-N 487.578 3.394 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccco2)c(OC)c1 9509834 SPQIHZNLYTWAGB-UHFFFAOYSA-N 484.461 3.362 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(Br)cc3)CC2)cc1 9676220 NVOBNXQESCGTRJ-HNNXBMFYSA-N 497.411 3.195 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1ccc(C(F)(F)F)cc1 9716386 DHXVFDPXVCMWEC-SFHVURJKSA-N 471.435 3.486 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cccc(Cl)c1 9724077 VSSBRFZDFKWDIT-FATZIPQQSA-N 457.914 3.146 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1C 9761606 NAJBHDCRCHVJGW-UHFFFAOYSA-N 460.483 3.241 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(Br)c1 9805850 GUODNQNEFBTPSQ-UHFFFAOYSA-N 486.819 3.217 0 40 JGAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1N1CCCC1 10009919 YKYGSFFGRXMNKF-UHFFFAOYSA-N 474.602 3.077 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1OC 10244991 PNUNJEVTCRFYRC-MRXNPFEDSA-N 494.573 3.272 0 40 JGAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)oc2c1 11914639 OOUNVCQGMHFCKV-IAGOWNOFSA-N 470.547 3.460 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccc(OC)cc2)cc1 12467814 SXNUPJJRDIBESO-HSZRJFAPSA-N 491.548 3.316 0 40 JGAB O=C(COC(=O)c1ccc(-n2cccc2)cc1)NCC(=O)Nc1ccccc1Br 12527236 AMBYWRGQTHKTEP-UHFFFAOYSA-N 456.296 3.152 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)n1-c1ccccc1 12550695 ZLIKZFCLDXQYFE-UHFFFAOYSA-N 470.620 3.358 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 12551236 FLCRRVOTWLMMQD-OAQYLSRUSA-N 456.543 3.253 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(Cc4ccco4)CC3)c2)cc1 12557248 QLIIFCLPUJGMOY-UHFFFAOYSA-N 469.563 3.437 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)CNC(=O)c3ccc(-c4ccccc4)cc3)CC2)c1C 12687489 KNFYUPXEKBMSMW-UHFFFAOYSA-N 484.600 3.483 0 40 JGAB 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IUEMKRDNTIHXTN-MUKKUYKPSA-N 499.851 3.268 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 139023319 LMPNPIFVRHRTBE-IBGZPJMESA-N 452.507 3.403 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222555341 DSGZYHJQXITDKE-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222626522 LJNOZWJJPGRBFO-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1)S(C)(=O)=O 223468404 AFEFBNVNUJNRTD-RUZDIDTESA-N 497.592 3.103 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 223509114 UGHUXUJZJVPPKZ-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 224363180 DDUOFZYKGYCSBN-SFHVURJKSA-N 478.958 3.260 0 40 JGAB O=C(CSCc1ccccc1F)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224415949 QBJFNBVFVIWWHV-UHFFFAOYSA-N 466.600 3.429 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224528799 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230109692 SLRHGNAZRFCBLF-RTBURBONSA-N 483.815 3.159 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260707401 BZHOHVHYQYIOKJ-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)CC1=O 408576981 HUMUIZHQACKOLS-IBGZPJMESA-N 499.011 3.092 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408663634 AUJNQOHQCOYPJG-CYBMUJFWSA-N 494.331 3.067 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 408671343 UGKXZFDIEIBVQL-WIYIXTBSSA-N 498.535 3.211 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccc1 408674978 FOHHEGUAUYZLEE-UHFFFAOYSA-N 479.602 3.132 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)O 409221253 NNLIVFAZXYVANX-FRKPEAEDSA-N 475.295 3.322 0 40 JGAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCc1nc2ccccc2n1C 585261683 GDVHQZNTPNQLMA-MHZLTWQESA-N 472.593 3.329 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2ccnc2C(C)C)Cc2ccccc21 643554569 LRSYSUZYCWPYGO-UHFFFAOYSA-N 469.630 3.129 0 40 JGAB COCC12CCCCN(C(=O)c3cccnc3N)CCOc3ccccc3C(=O)N(CC1)CC2 643574969 GFXRYIHIDCMXKT-UHFFFAOYSA-N 466.582 3.238 0 40 JGAB O=C1C[C@@H]2CCN(C(=O)N3CCOCC3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646943 XNZSVKHSKGTPKY-SFTDATJTSA-N 457.571 3.082 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nc(OC)n1 844858 HHOWLEBFWFMNAL-UHFFFAOYSA-N 493.339 3.309 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)n2C)cc1 924607 ZCONYMGABILIEI-UHFFFAOYSA-N 450.524 3.121 0 40 JGAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1 2401823 XOPMOKHKQBCTHF-QFIPXVFZSA-N 450.491 3.017 0 40 JGAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)cc3F)C2)cc1 3256858 MDZOGDUSGJUMHK-ZDUSSCGKSA-N 453.467 3.183 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2ccc(I)cc2C)cc(OC)c1OC 3283654 DDIAGFOCZFGPGD-UHFFFAOYSA-N 485.274 3.421 0 40 JGAB O=C(NCCc1ccccn1)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 6343173 NRMNLMPOSCBTPY-HSZRJFAPSA-N 482.993 3.465 0 40 JGAB OC[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 8426031 RMJWOHQVSPYGIL-NSHDSACASA-N 493.082 3.357 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccncc3)cs2)c1 8850253 JNJJJAXCMPKNQN-UHFFFAOYSA-N 455.565 3.086 0 40 JGAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1=O 9223995 AKGQQPYWTWVTLC-NVXWUHKLSA-N 470.576 3.492 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 9262348 CCHBEJHXPPAISW-UHFFFAOYSA-N 477.949 3.320 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccncc1)CC2 9305627 QYQMGCYYPAGRNL-AVRWGWEMSA-N 474.561 3.461 0 40 JGAB biogenic CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N12 9422868 JHKYHFPGDQUJHE-VRCPBSEVSA-N 487.394 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc2ccccc2[nH]1 9491629 UAIODWHEKGVPHX-UHFFFAOYSA-N 460.581 3.477 0 40 JGAB C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9519122 UUXAPNJPBGAKPT-OAHLLOKOSA-N 467.932 3.394 0 40 JGAB CCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519624 BGTKYGRBPSZDCQ-UHFFFAOYSA-N 453.564 3.239 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccnn3Cc3ccc(Br)cc3)ccc21 9544371 YALPVQNSJLOGHG-UHFFFAOYSA-N 475.368 3.268 0 40 JGAB NC(=O)Cn1c(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)nc2ccccc2c1=O 9683435 UAIQJCCQHXUERR-UHFFFAOYSA-N 495.996 3.008 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)NC(=O)N[C@H]1C 9703981 NDDRDDCILPSFCU-ZDUSSCGKSA-N 468.510 3.135 0 40 JGAB O=C(c1csc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9832120 FKVUDBVWKRMDNL-UHFFFAOYSA-N 485.587 3.118 0 40 JGAB COc1cc(OC)cc(C(=O)N(c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)c1 9834071 KLXRNNZABGGVQB-MRXNPFEDSA-N 452.326 3.424 0 40 JGAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)Nc1ccccc1C(=O)NC1CC1 10072644 PRNQNYNMLGNTRR-UHFFFAOYSA-N 493.541 3.175 0 40 JGAB COc1cc(Br)c(CCNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1OC 10456280 SRKUBUFCSURNGY-UHFFFAOYSA-N 490.329 3.432 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1 11397015 LPZWQKHLMBPRET-INIZCTEOSA-N 455.536 3.324 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C 11476686 VVJAHYTWUYRLSN-WAOWUJCRSA-N 450.601 3.410 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718303 ILBWJBNCPXERBC-CYBMUJFWSA-N 458.005 3.180 0 40 JGAB Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 11865580 JMOWXWVVSVIBKV-GOSISDBHSA-N 485.537 3.014 0 40 JGAB biogenic COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC 12467762 ZXUQWIYHFGDKTO-SFHVURJKSA-N 471.315 3.380 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)C2=NNC(=O)CC2)c1 12695591 IEAFQQDPBCCQKC-UHFFFAOYSA-N 458.540 3.022 0 40 JGAB CCCCCn1c(CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)nc2ccccc21 12776625 XPBUROMIJTVLJO-QBRBXANFSA-N 473.570 3.239 0 40 JGAB biogenic Cc1cc(C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)n1C[C@H]1COc2ccccc2O1 12795250 RLLCTJOLFCDMKI-IBGZPJMESA-N 472.545 3.496 0 40 JGAB C[C@@H](NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1cccc2ccccc12 12808448 NZCKDPBHWIAIQR-CLOONOSVSA-N 459.546 3.001 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(S[C@H](C)C(=O)Nc3cc(C)on3)s2)no1 12809253 XBGHQPYDNZMORR-NXEZZACHSA-N 454.559 3.370 0 40 JGAB C[C@@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 12873787 TXCDWMDMSKXJHO-UDZUIKBUSA-N 458.624 3.442 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)CC1 13002534 ZNWCNWYAJODUTL-UHFFFAOYSA-N 487.442 3.281 0 40 JGAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1ccc(O)cc1 13032228 WCPVUUGDBIKXFG-DEOSSOPVSA-N 481.597 3.438 0 40 JGAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cccc(Cl)c1Cl 13040524 BHMUPSQOLZFVJA-OAHLLOKOSA-N 486.421 3.473 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)OCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)c1 13112661 HREBLFUENJEMSS-UHFFFAOYSA-N 454.504 3.213 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 13121381 GFZNHQHVROQFKH-UHFFFAOYSA-N 492.601 3.194 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13509048 IWFORJKJIVHSKI-RUZDIDTESA-N 491.523 3.116 0 40 JGAB O=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1 13565053 OJWUFWUKDHKDTP-UHFFFAOYSA-N 458.925 3.252 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)c1 13570004 UNVNGYOSSRVZAO-ZDUSSCGKSA-N 450.524 3.095 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1cccc(Br)c1 13613082 LDYFIZRQODAEAR-UHFFFAOYSA-N 475.405 3.404 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1 14118242 KZVYNDZQQYVVES-NRFANRHFSA-N 492.041 3.064 0 40 JGAB Cc1ccc(-c2nc(CC(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)cs2)cc1 14181001 PLUCHIDQQJBBBC-QFIPXVFZSA-N 463.559 3.314 0 40 JGAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1C 16312607 YPSZRJFHSUQROB-UHFFFAOYSA-N 484.315 3.498 0 40 JGAB Cn1cc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839103 ZKRGZEZCBSFADD-UHFFFAOYSA-N 461.953 3.287 0 40 JGAB Cc1cc(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)ccc1Br 16845426 FZWRFZLLMFYVQA-UHFFFAOYSA-N 450.362 3.491 0 40 JGAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1 17440277 REHPYIVGIVUCJW-UHFFFAOYSA-N 470.624 3.072 0 40 JGAB CN(Cc1ccsc1)C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 18226361 ITUBRUPHZRUJLG-UHFFFAOYSA-N 458.561 3.389 0 40 JGAB CCOC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150665 JCCVQMCIMQAQJV-OYSWMMLKSA-N 498.601 3.214 0 40 JGAB CCN1CCN(c2sc(S(=O)(=O)c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 20869178 LLLSDNJAIQXPOM-UHFFFAOYSA-N 491.660 3.259 0 40 JGAB Cc1cn2c(=O)c(S(=O)(=O)NCC3CCN(Cc4ccc(Cl)cc4)CC3)c(C)nc2s1 20922126 XJRVHQOTZKRPJU-UHFFFAOYSA-N 481.043 3.217 0 40 JGAB COc1cc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc(OC)c1OC 21936404 NRWDSZATJVLZGW-SFHVURJKSA-N 454.548 3.431 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cccc3ccccc23)cc1 22229356 DCJSFRZMEMRUAH-UHFFFAOYSA-N 453.564 3.168 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1 22247722 GUKSGGKLBNQZIW-AREMUKBSSA-N 493.629 3.324 0 40 JGAB CCCC[C@@H](CC)CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc2c(c1)OCCO2 22993398 JATODCSDAKFYHZ-SJLPKXTDSA-N 458.646 3.190 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1)c1cccs1 24084305 ZVXLZGHWANXOHK-UHFFFAOYSA-N 473.558 3.195 0 40 JGAB O=C(c1ccccc1)N1CCN([C@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)CC1 25436472 ZOWXTGZZAIGCRX-DQEYMECFSA-N 461.587 3.089 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCCCC3)C2)cc1 26111288 DWGMKJQCAYDRFZ-IBGZPJMESA-N 485.606 3.361 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)n(C)c1 30401846 UFDBHJIKSGGHLL-UHFFFAOYSA-N 452.920 3.116 0 40 JGAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 30623404 SWVJJHBGZXTFSW-LJQANCHMSA-N 460.582 3.461 0 40 JGAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N1CCN(Cc2cccs2)CC1 30961357 YLFUIKPHDQADNS-SFHVURJKSA-N 458.565 3.080 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 30964250 HPIYJNAPYYOTFX-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc21 31493273 XBNMWWFVJQTXAY-UHFFFAOYSA-N 459.472 3.491 0 40 JGAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCc2cccs2)CC1 32675709 SSYUAJZECVBGEP-UHFFFAOYSA-N 476.668 3.246 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cc3ccccc3o2)CC1 32740944 IHNZHLFRGIJBGG-MRXNPFEDSA-N 470.547 3.498 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 34704972 VSRDVPKXCUGAKJ-UHFFFAOYSA-N 472.998 3.348 0 40 JGAB Cc1ccc2[nH]c3c(=O)n(CC(=O)NCC4CCN(Cc5ccccc5F)CC4)cnc3c2c1 35423512 WUMFGPAVECFUEN-UHFFFAOYSA-N 461.541 3.354 0 40 JGAB Cc1ccc(-n2nc3c(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)nnc(C)c3c2C)cc1 36646295 ANKZTWMYZMLLAR-UHFFFAOYSA-N 482.591 3.119 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)CNc1ccccc1C(=O)N1CCC[C@@H](O)C1 40135373 QMTQAHPXHBVENR-OAHLLOKOSA-N 459.568 3.135 0 40 JGAB Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCN(CC(=O)NC(C)C)CC1 59251051 IUOPGZRGIKTLDQ-UHFFFAOYSA-N 466.413 3.007 0 40 JGAB O=C1CO[C@H](c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)[C@@H](CO)N1Cc1ccc(F)cc1 72321417 HHQPTNVXXIKYST-ILBGXUMGSA-N 484.549 3.229 0 40 JGAB biogenic,in-vitro Cn1c(=O)c(CCC(=O)NCCn2ccc3ccc(Br)cc32)nc2ccccc21 95473664 YYUUXEUBNVFSJB-UHFFFAOYSA-N 453.340 3.400 0 40 JGAB C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1 95903339 RAZZYFNQQDIKGG-CPJSRVTESA-N 455.574 3.041 0 40 JGAB CCOc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(C)C)cc1 135981738 AIRXLGFIZOSAQU-IXFSTUDKSA-N 452.555 3.039 0 40 JGAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 169300701 GRSNZIXTAIBHDL-DOUCHOMGSA-N 498.535 3.328 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222378828 LSTNPTJQATUVPK-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1 222832209 PVATWJOREKXKBB-GOSISDBHSA-N 460.596 3.431 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222956781 TXAOEBRYFPKUBG-SFHVURJKSA-N 485.581 3.298 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223610908 XIPRFXBBJNWHEN-GOSISDBHSA-N 480.030 3.276 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1 223886737 UBEPRXPKWHNYOZ-VQIMIIECSA-N 499.054 3.163 0 40 JGAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224494121 QDLIQOOQNWIRFI-FQEVSTJZSA-N 490.622 3.102 0 40 JGAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 224510434 BYYYYCJLXZNINY-HSZRJFAPSA-N 459.612 3.152 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1 225276754 QUULVLBFOFPNKP-QGZVFWFLSA-N 472.485 3.208 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225405247 KJDXYHUFGVIZKL-GOSISDBHSA-N 480.030 3.358 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225526496 OHEOHJKURCEETR-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@@]1(C)O3 245229978 JGNIQYOIBQIGCW-JELJJVIASA-N 479.621 3.341 0 40 JGAB COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3N2C(=O)COc2ccc(OC)cc2)cc1 257206959 BFQSHOSPGQJWRZ-VEXUSMLFSA-N 452.551 3.354 0 40 JGAB Cc1noc(C)c1CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N(C)Cc1ccccc1 257278604 OCXBAXTYDJNSBB-OSNGURLVSA-N 467.541 3.171 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257308946 TYWCPUQMURAKRZ-SANMLTNESA-N 486.634 3.235 0 40 JGAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 408593898 OVKXZSXEXLUQRS-JXMROGBWSA-N 485.650 3.166 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408672384 WFQNDDKQIMAHSY-ZDUSSCGKSA-N 464.305 3.487 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCC(=O)OC 409211220 MRWMYAFBCJWSNK-VGSSETLESA-N 451.497 3.015 0 40 JGAB CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409229621 RYYMLIMZKZPQHR-RQZCQDPDSA-N 489.322 3.493 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(Cl)cc2)cc1 409264879 LOFFDEPPLICUEX-UHFFFAOYSA-N 454.976 3.475 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 409359198 WRGPEENWHIELCR-UHFFFAOYSA-N 463.922 3.277 0 40 JGAB O=C(NCc1cccc(C(=O)NC[C@@H]2CCCO2)c1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 517986753 MVDVIIWATBFUJW-AZGAKELHSA-N 499.567 3.468 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3c(F)cccc3F)C2)CC1 585268778 JMNZNXVTUIWRGM-SANMLTNESA-N 471.548 3.430 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cccn1 585280274 LOBBCMQLTRSESU-AREMUKBSSA-N 485.556 3.142 0 40 JGAB COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)CCCCN)CC2)c1 643556159 JRPRLGLCHLCVPG-UHFFFAOYSA-N 466.626 3.412 0 40 JGAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3)N1CCOCC1 686585 FPNBYHVRWYWXOI-UHFFFAOYSA-N 459.568 3.416 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 913634 ONLZIWDTYMDAKL-NRFANRHFSA-N 484.574 3.383 0 40 JGAB COc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(OC)c1 920239 GWTRCIWMDSAGGJ-UHFFFAOYSA-N 498.605 3.077 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1 3239986 ZZPYFODCQIIELK-UHFFFAOYSA-N 480.542 3.238 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(OC)cc4)C2)C3)cc1 5441267 UPBCRNWYEGKYJZ-PZJWPPBQSA-N 487.556 3.306 0 40 JGAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)ccc1F 8965809 QRBIIDDBIMDTJX-UHFFFAOYSA-N 485.584 3.122 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1 9097257 XEKHTAZXGKUENB-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB C[C@@H]1c2cc3c(cc2CCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCCO3 9129545 UPSVRHXPJZODJX-GOSISDBHSA-N 485.606 3.190 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9379222 NRJVSXYHHVELNO-UHFFFAOYSA-N 483.634 3.441 0 40 JGAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc5c(c4)OCO5)nn23)cc1OC 9415479 HWOJMYXBEUZCGF-UHFFFAOYSA-N 465.491 3.268 0 40 JGAB COc1ccc(NCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9416077 JCGWVGSJGYOMRT-UHFFFAOYSA-N 481.574 3.434 0 40 JGAB COc1ccc(CN2C(SCCCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9485458 TXERJNZRCSFHMJ-VQTJNVASSA-N 460.621 3.407 0 40 JGAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1 9587875 WSVCYCNRWLPMTA-UHFFFAOYSA-N 496.541 3.387 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1NC(C)=O 9715739 DOIUCIMKYDJGIV-UHFFFAOYSA-N 455.540 3.439 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9745170 AFJWGVOMEWKCSE-NRFANRHFSA-N 457.596 3.246 0 40 JGAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(Br)cc3)nc1=O)CCC2 9745801 PXLHBWWPLVBYIM-UHFFFAOYSA-N 465.417 3.177 0 40 JGAB O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 9756442 BESLNTAEKCIFRV-UHFFFAOYSA-N 450.973 3.375 0 40 JGAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1 9795131 BCHULIHGJWEHIA-UHFFFAOYSA-N 457.581 3.295 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)C[C@H](C)O1 9914237 XPESMAHDRQCXAJ-HOTGVXAUSA-N 472.592 3.179 0 40 JGAB COC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc(C(=O)OC)c1 10330340 ROWNQZPXCRPGPO-UHFFFAOYSA-N 468.487 3.313 0 40 JGAB CCOC(=O)c1c(C)oc2nc(COC(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)nc(N)c12 10540066 GLSVIONCFJCFKM-IBGZPJMESA-N 468.510 3.096 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCNC(=O)c1ccc(Br)cc1 11082752 CNXPOPPLHGMKNE-UHFFFAOYSA-N 455.356 3.472 0 40 JGAB O=C(c1ccc(N2CCCCS2(=O)=O)cc1Cl)N1CCN(c2ccccc2F)CC1 12194753 GDMXXCPALHLCMT-UHFFFAOYSA-N 451.951 3.372 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c1 12569422 OCJHVCMQYBRIIT-MHZLTWQESA-N 484.512 3.416 0 40 JGAB CCN(CC)[C@@H](CNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccccc1Cl 12856636 CGYLVCMXDWIPBH-FQEVSTJZSA-N 482.986 3.275 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 12931748 WDCFCKOLMZOVPW-UHFFFAOYSA-N 493.576 3.470 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13017467 PCETTWNXLNVQOC-UHFFFAOYSA-N 484.310 3.217 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)CNC(=O)c1ccco1 13149071 XWNLRUUAUGLVOP-AWEZNQCLSA-N 470.503 3.485 0 40 JGAB COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)NCCc1ccccc1 13581883 SIKNVCQJDYNVQQ-UHFFFAOYSA-N 467.547 3.427 0 40 JGAB Cn1c(CCNC(=O)[C@H]2CCCO2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 13730263 ALBJQPKVLYKEMM-HXUWFJFHSA-N 456.930 3.082 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(/C=C/c4ccc(C)o4)[nH]c3=S)CC2)cc1 14187516 LVMXAXXDPSTHFZ-JXMROGBWSA-N 459.597 3.285 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)nc1C 14866295 HLVDTILFNCKXQW-UHFFFAOYSA-N 455.533 3.194 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 15833162 IQIZQYODIWPLNP-UHFFFAOYSA-N 457.577 3.484 0 40 JGAB COc1ccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1S(N)(=O)=O 16045082 QGOYIRXFTNZCGN-UHFFFAOYSA-N 472.363 3.398 0 40 JGAB CCN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 16678347 BTZDQRJHWXGHKF-UHFFFAOYSA-N 474.385 3.492 0 40 JGAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1[C@H](CO)[C@H](O)c1ccccc1 16778391 IBRLNTRMFORZEL-ZJSXRUAMSA-N 467.529 3.364 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2nn(-c3ccccc3)cc2OC)cc1 17826197 PJYIFRPOHSOIRM-KRWDZBQOSA-N 456.568 3.402 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008053 XGBWIKQBHOZZQN-OAQYLSRUSA-N 456.495 3.141 0 40 JGAB O[C@H](COc1c(Br)cc(Br)cc1Br)CN1CCOCC1 20083474 NUSGPBORWJKKHC-JTQLQIEISA-N 473.987 3.046 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 21010342 NRYKURHVOHHWIT-LBPRGKRZSA-N 471.910 3.333 0 40 JGAB CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 21152019 KDGOVDIHUKNIJV-UHFFFAOYSA-N 458.971 3.164 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1Cl 22509528 SHZNECPZJGLVQA-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1 22909294 GVBQHEWPJUUZCA-UHFFFAOYSA-N 470.639 3.192 0 40 JGAB CCNc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(N)c1-c1nc(-c2ccccc2)no1 23126077 SYLFGWZUEVMJOR-UHFFFAOYSA-N 490.543 3.102 0 40 JGAB Cc1ccc(C)c(N2N=C(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)CCC2=O)c1 23560369 WOCLOSCXMIVTCY-HSZRJFAPSA-N 452.530 3.115 0 40 JGAB Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2cnn(C(C)C)c2n1 32865488 PJCHPBSRNRZUHG-INIZCTEOSA-N 487.582 3.063 0 40 JGAB COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc(OC)c1OC 33325659 JKULZHDYYYOJDH-GOSISDBHSA-N 485.562 3.496 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N=C1O 33649589 VFHSIKHMLYFZCE-UHFFFAOYSA-N 474.267 3.065 0 40 JGAB O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 34794547 NVPIXSODVGMHFY-UHFFFAOYSA-N 459.955 3.374 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(OC)c(Cl)c1 35374146 FESKTTCGUSZOPU-UHFFFAOYSA-N 499.930 3.176 0 40 JGAB CN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 35442426 KGPPPKAAVFHOIJ-ZDXQCDESSA-N 488.554 3.175 0 40 JGAB biogenic,in-vitro CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(Cl)cn4)C3)cc2C[C@@H]1C 40149848 PVOBCGXCMFPKTE-HOCLYGCPSA-N 476.986 3.072 0 40 JGAB O=C(NCCOc1cc(N2CCCCC2)ncn1)C1CCN(c2ccc(-c3ccccc3)nn2)CC1 49371978 RKCQZDHVXPYNGS-UHFFFAOYSA-N 487.608 3.336 0 40 JGAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccccc2F)CC1 57050659 ACWFRMGKZUPYQC-UHFFFAOYSA-N 454.502 3.253 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)/C=C/c3cnn(Cc4ccccc4)c3)CC2)c1C 58173882 DPLKLLVYAMUDQY-VAWYXSNFSA-N 457.578 3.344 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4cccnc4)CC3)cc2)cc1 62582486 IDVJIFQSXMHHQR-UHFFFAOYSA-N 467.547 3.419 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689734 PZVLHIZFYUZDBE-XMMPIXPASA-N 482.556 3.218 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)c(C)c1 71772633 PRXDHJZQUKRSKQ-SFHVURJKSA-N 468.579 3.215 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3nc4c(s3)CCCC4)C2)s1 72280580 WRQOFVAVMOPGCZ-OAHLLOKOSA-N 453.655 3.151 0 40 JGAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 77101056 DCKFPRNUKHNXCU-UHFFFAOYSA-N 459.457 3.253 0 40 JGAB C[C@]1(OC(=O)c2ccccc2)[C@@H](O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 95921587 NGOREDWQTFTUTC-PDMAMLTQSA-N 476.481 3.402 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@H]12 100164636 WVBGGEIQWSZQEL-QLBZUPSYSA-N 469.994 3.038 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222469312 AWSGDVRVHKZRPD-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1 222577959 KHONDJGPWOWAET-ZDUSSCGKSA-N 486.737 3.487 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)c(C)c1 222816425 WRUAIBXRLCQEHH-UHFFFAOYSA-N 494.610 3.089 0 40 JGAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222872701 KWWOHHBXFXKJDE-UHFFFAOYSA-N 457.596 3.111 0 40 JGAB CCOC(=O)c1c(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 223870761 KAQZAFGPHPPEMU-UHFFFAOYSA-N 466.581 3.217 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3OC)cc2)cc1 223921157 KNNYCWMAARRHCZ-UHFFFAOYSA-N 470.547 3.338 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224043227 DKOJSVPWHYYDKY-FFZOFVMBSA-N 474.001 3.313 0 40 JGAB CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1 224303135 DWKOAHOHAAFGKA-MRXNPFEDSA-N 462.578 3.163 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224549274 IPZTZOWARUGVCW-QHCPKHFHSA-N 489.638 3.039 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225151611 GZSPWAGJLZSYFH-UHFFFAOYSA-N 475.592 3.226 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCCC[C@@H]3C)n2)cc1 225930860 SKTNSAQXTJLBFJ-KRWDZBQOSA-N 456.616 3.187 0 40 JGAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)NCCc2nc3ccccc3[nH]2)cc1 257207120 BGLHUBRFSYRUGJ-WCYRKSIYSA-N 475.593 3.105 0 40 JGAB CCN1C[C@H](c2cc(NCCCOC)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257301262 RXRYFSMRNZVJBC-OAHLLOKOSA-N 470.961 3.419 0 40 JGAB CC(C)n1nccc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257301421 RYJPJUWHGLIZRJ-XMMPIXPASA-N 477.005 3.016 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2cncs2)C1)N1CCOCC1 257337248 YSADUWKWCXJVHE-JOCHJYFZSA-N 463.987 3.347 0 40 JGAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@@H](Cc3[nH]ncc3S(C)(=O)=O)C2)c1 257342599 ZPKKZNMWSLVBFZ-INIZCTEOSA-N 469.567 3.055 0 40 JGAB C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 260836370 OQCOYSMNQNHTFF-IQGLISFBSA-N 494.569 3.433 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 260892626 AYPFFHOOXFXYEX-LJQANCHMSA-N 489.638 3.161 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 408609596 PGKFNKJDPMIIRV-UHFFFAOYSA-N 466.563 3.033 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)c1 408644499 GBTLIFJZNXODEF-UHFFFAOYSA-N 476.334 3.356 0 40 JGAB C[C@@H](C(=O)Nc1cccc(Br)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705009 XBFUSJQVHIFKBR-LBPRGKRZSA-N 455.330 3.014 0 40 JGAB C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705110 YFCGZNOLWGGUGD-SFHVURJKSA-N 458.580 3.094 0 40 JGAB Cc1cnn(CCCOc2cccc(CN3CCOC[C@](O)(COc4cccc(F)c4)C3)c2)c1 585271054 GEZGHPCTZXWHDB-SANMLTNESA-N 469.557 3.442 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCN3CCCCC3)c2C1 643570536 DQNKUZJLSDXZDA-UHFFFAOYSA-N 472.674 3.429 0 40 JGAB CCN1CCCCCN(C(=O)CN2CCOCC2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583411 STSQYLBGZAYSIE-VWLOTQADSA-N 493.648 3.484 0 40 JGAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1 1372694 LAXKOIJDPWDFTQ-UHFFFAOYSA-N 463.519 3.341 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2C)cc1 2074534 URXCJKGVGPOXFQ-UHFFFAOYSA-N 458.569 3.032 0 40 JGAB COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Cc3cccs3)C2)cc1 4258970 OCQBGILOIWYAMQ-RBUKOAKNSA-N 477.586 3.288 0 40 JGAB biogenic,in-vitro COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1 6074728 SKRLQKYBKRNJLJ-QGZVFWFLSA-N 487.607 3.197 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 6197713 PCOVBURRTAVNSG-UHFFFAOYSA-N 483.634 3.409 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 8965585 HIKHRWLPBDBUDE-AREMUKBSSA-N 455.470 3.351 0 40 JGAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4CCc3ccccc3)n(C)c2=O)c1 9210980 BENMKFNYILBNON-IBGZPJMESA-N 457.578 3.261 0 40 JGAB CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 9253494 PQJUJNNDYWRLHE-SFHVURJKSA-N 456.974 3.403 0 40 JGAB COc1cccc(NC(=O)[C@@H](OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 9254941 FQMOKBMGYOBMFP-QHCPKHFHSA-N 493.541 3.047 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 9376799 FORKNEAZNVHOLB-INIZCTEOSA-N 457.552 3.280 0 40 JGAB CCn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nnc1-c1ccncc1 9464702 DZTITUDKUMULHE-UHFFFAOYSA-N 451.961 3.148 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9596013 PODWAWBBGQIIIM-UHFFFAOYSA-N 487.578 3.127 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nncn1-c1ccccc1F 9791566 CEYQUBFIMKBDHB-AWEZNQCLSA-N 463.560 3.084 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)[C@H]1CC(=O)N(c2ccccc2Br)C1=O 10167966 SCVIXXVBSAHMHM-INIZCTEOSA-N 450.720 3.305 0 40 JGAB CCc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(C(=O)OC)Nc3nnnn32)cc1 10232003 NNGPDLJJJJJNON-GOSISDBHSA-N 468.311 3.323 0 40 JGAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1 10602982 YKFSVSVOYBZGIY-DLBZAZTESA-N 456.520 3.181 0 40 JGAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2nccn2C)c1 10748367 HQDQGMXUUTZYRO-GOSISDBHSA-N 471.457 3.404 0 40 JGAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341906 XKQCDSAGOHKOIZ-SFHVURJKSA-N 473.505 3.477 0 40 JGAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)c1 12468926 PVMDOPVQRDTKFN-HSZRJFAPSA-N 479.537 3.156 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCCn2cnc3ccccc32)c1 12533508 AVCGDFFONRRJIN-UHFFFAOYSA-N 483.638 3.487 0 40 JGAB O=S(=O)(Nc1ccccc1OCC(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1 12541930 NUWKRYZJMLZEPE-UHFFFAOYSA-N 464.487 3.213 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1=NN(c2ccc(C)c(Cl)c2)C(=O)CC1 12781604 SDQOAMGDPYHFFS-UHFFFAOYSA-N 451.914 3.416 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)cs2)cc1 12807000 PBXAWPMHYNTAPG-UHFFFAOYSA-N 484.647 3.280 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)NC(=O)C(C)(C)C)c1 12850144 PJZCDGIMHAYIMC-INIZCTEOSA-N 461.584 3.400 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 12882350 MLZGWLQDDLMNDO-NSHGMRRFSA-N 489.613 3.076 0 40 JGAB biogenic O=S(=O)(c1ccccc1Cl)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12996199 PGCKOLYUOKIQKX-UHFFFAOYSA-N 453.351 3.149 0 40 JGAB COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 13000251 USCGXGLGSNGEEH-UHFFFAOYSA-N 477.608 3.180 0 40 JGAB COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2Br)cc2c1OCCO2 13110014 FFRHKCSOWUUBGG-BQYQJAHWSA-N 461.312 3.339 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1OC 13508611 RJDRZBPYYNLTJE-XMMPIXPASA-N 493.589 3.347 0 40 JGAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 13609117 ZDZMIONZTUWASI-UHFFFAOYSA-N 475.998 3.184 0 40 JGAB CCOC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1 13689672 NLXRHXDDYXFDDP-KRWDZBQOSA-N 499.541 3.409 0 40 JGAB biogenic Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc12 14023450 IVPGTZAUKAXTHD-UHFFFAOYSA-N 475.640 3.251 0 40 JGAB O=C(NCCC(=O)N1CCC[C@H](c2nnc3ccccn23)C1)c1ccc(Br)cc1 14340509 NUCZZWPUKIWQAU-INIZCTEOSA-N 456.344 3.018 0 40 JGAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 15894208 OGQCTAMMMCLXTA-ARQPODNMSA-N 471.557 3.378 0 40 JGAB biogenic CSCC[C@@H]1N[C@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959746 OWTJMCQRZRBACN-ZDQHKECQSA-N 484.021 3.365 0 40 JGAB biogenic O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccc(C(F)(F)F)cc1 16301969 WMXXOWDDMIXDBX-UHFFFAOYSA-N 497.495 3.104 0 40 JGAB CN(CC(=O)NCC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 16625710 SUJAHRJENFILIB-UHFFFAOYSA-N 474.842 3.123 0 40 JGAB COc1cc(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccccc2Cl)ccc1OC(F)F 21229723 VKGPTLAKHWOYPM-CQSZACIVSA-N 456.829 3.476 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cc(OC)ccc1OC 22248761 NDVLBQARXHSGIW-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)nc4c3c(C)nn4C(C)C)CC2)cc1 22537614 JLHDAHHSDLEDEV-UHFFFAOYSA-N 455.584 3.084 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)sc2c1CCC2 24664856 GUMKAFIWVBRIFP-UHFFFAOYSA-N 458.467 3.442 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(OC[C@@H]4CCCO4)c3)CC2)cc1 26361838 AVVCGBFHIPGOEF-QFIPXVFZSA-N 458.580 3.136 0 40 JGAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32640104 IIODRSGGYJGWOX-FUHWJXTLSA-N 465.547 3.295 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 32660242 GRHIJANEICRFCR-SFHVURJKSA-N 481.540 3.455 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32671948 AHABXEGKAILGSW-QAPCUYQASA-N 487.603 3.311 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NCCC(=O)N1CCCC1 32716765 DYRFDNAEOLIUKV-UHFFFAOYSA-N 484.405 3.465 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33722820 NGESKYOMAOCOCC-GOSISDBHSA-N 489.985 3.154 0 40 JGAB COc1cccc(CNC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)c1 35424813 ZWZROUGRLIMJIS-UHFFFAOYSA-N 469.501 3.470 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1cccc(F)c1 41089534 XBFNMYYVLKTEQN-UHFFFAOYSA-N 451.410 3.353 0 40 JGAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 57428185 YIWPFUNENWXEPD-UHFFFAOYSA-N 463.515 3.203 0 40 JGAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698532 YDBOOBARUFZKJK-SFTDATJTSA-N 491.679 3.492 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986259 PECOTZNGDWXILN-HSZRJFAPSA-N 496.541 3.467 0 40 JGAB O=C(CCSc1ccccc1)Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1 71005121 SCAJMQVHJADRTL-UHFFFAOYSA-N 450.446 3.075 0 40 JGAB CCc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1 72332039 NBGDWGXZCMSNHO-UHFFFAOYSA-N 488.544 3.169 0 40 JGAB COc1cc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 96336049 HNCJITGISJTBAC-NZQKXSOJSA-N 481.457 3.234 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1 100769330 CVOFDPZGYMOTGP-OYSTVDSJSA-N 469.623 3.074 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccccc2)cc1 168988364 KZQCQNKYIHDOLH-UHFFFAOYSA-N 453.520 3.018 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2cccc(Cl)c2)cc1OC 222683124 LODCGUIJTBWPSF-UHFFFAOYSA-N 473.016 3.027 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 223193189 AFMNOYUMWLNOMC-QFIPXVFZSA-N 473.639 3.483 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223262867 QSYMIRGZYXCJQW-NRFANRHFSA-N 499.633 3.252 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223674693 GAWPHPDNNAFYOK-FCHUYYIVSA-N 464.547 3.195 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223695104 JXDWTGUFTKFPDD-JOCHJYFZSA-N 499.633 3.253 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223701889 YEKKCROAZCTATG-GOSISDBHSA-N 480.030 3.276 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 223884412 BHQLSBQZMQVQQQ-UHFFFAOYSA-N 484.574 3.235 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccccc32)cc1 223947700 PDRZXYUPPNEDJZ-VWLOTQADSA-N 496.585 3.464 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)c1 224314535 IPCFESXSJILILC-UHFFFAOYSA-N 462.959 3.119 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224658148 MWZLTMFSWQAOFN-SFHVURJKSA-N 477.602 3.096 0 40 JGAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)ccc1OC(C)C 224713833 FGXMFLJSEMPJAY-UHFFFAOYSA-N 476.580 3.373 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225277677 IMEVEFVGEUGDLT-AWEZNQCLSA-N 453.511 3.144 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)c1 225397988 GRPCFHYBROSGKW-UHFFFAOYSA-N 461.584 3.266 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225547924 SQFKHAHPLHVRNM-XBYSBRQOSA-N 467.610 3.358 0 40 JGAB CNC(=O)c1cnn2c([C@H]3CCCN(C(=O)c4ccnc(Cc5cccc(F)c5)c4)C3)ccnc12 257210191 BTPJWOQOOUUDHT-IBGZPJMESA-N 472.524 3.234 0 40 JGAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC2(CC1)C[C@H](Oc1ccccc1)CO2 257214368 CLSXMUQKYGSRDU-QHCPKHFHSA-N 466.578 3.240 0 40 JGAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2CCC[C@H](Cc3cccnc3)[C@H]2C1 257335290 YJNJDTLMVYCAMO-PQNGQFLHSA-N 450.583 3.256 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 260900060 SBFSTILTZMWNBD-LJQANCHMSA-N 459.612 3.152 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@H](C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 260902842 WTCCEDGFMBKIIV-QGZVFWFLSA-N 464.584 3.459 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1cccc(Br)c1 408598266 YOMGRJGPNXMNQG-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 408623648 YLISLYIVTJAYDD-UHFFFAOYSA-N 469.529 3.437 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408652558 DIRVQARCYMTIPB-FFZOFVMBSA-N 462.502 3.333 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c1ccc(I)cc1 409027069 WIXSKJXRBZAFMV-UHFFFAOYSA-N 464.712 3.349 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC(=O)N1CCCC1 409363314 VQFPBDUIBVWMEB-NDENLUEZSA-N 490.578 3.322 0 40 JGAB Cc1nn(C)cc1CN1CCCCCc2cccc(C(=O)N(C)C3CCC3)c2OC[C@@H](O)[C@@H](O)CC1 1615125197 ZPGHTEUQKWYXMI-IZZNHLLZSA-N 498.668 3.072 0 40 JGAB O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1)c1cscn1 1848357647 NWFIXMZTFYDERJ-LGKPFJOYSA-N 453.539 3.020 0 40 JGAB O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1 1370670 HEANLNVNIPBYBW-UHFFFAOYSA-N 455.540 3.403 0 40 JGAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(=O)OC)C1 3007011 FCKUUEGFHXPMGC-UHFFFAOYSA-N 491.635 3.340 0 40 JGAB CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3320154 DTSNTBLJNAVJJF-UHFFFAOYSA-N 450.944 3.165 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1 3362898 WEARTKKWSRHXFH-LJQANCHMSA-N 459.568 3.136 0 40 JGAB COc1cc([C@@H]2c3cc4c(cc3[C@H](SC(=N)N)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4777910 OKOOFGIQRHLYNJ-UXOGBEFXSA-N 472.519 3.044 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 6014847 SZQXYEKLPPVBTQ-UHFFFAOYSA-N 494.525 3.486 0 40 JGAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6089929 GPIXUOQDKDBNBX-UHFFFAOYSA-N 468.579 3.416 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(=O)Nc1ccc2c(c1)OCCO2 8825926 ULWMBMLBORVNLF-CQSZACIVSA-N 493.493 3.019 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1OC 8916309 PNOQBPMRRNKYAQ-MRXNPFEDSA-N 491.949 3.293 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(C(=O)c2ccco2)CC1 8991273 TZOXWJKPPITEQR-UHFFFAOYSA-N 474.469 3.122 0 40 JGAB biogenic COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1 9463235 TXOBSBCASGSEQX-UHFFFAOYSA-N 459.549 3.092 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 9467554 BWEWQNMSXDDXMF-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 9501804 YHNMUFKINBWDFT-GDBMZVCRSA-N 473.624 3.278 0 40 JGAB COc1ccc(C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9544383 NAXGYFBVCYYJSR-UHFFFAOYSA-N 466.003 3.388 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC 9664158 GWRFWUMYHWEKHU-UHFFFAOYSA-N 462.462 3.143 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)CC2=O)cc1 9668871 CKRWGDOFVMNJLD-JOCHJYFZSA-N 492.595 3.074 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCCC2)cc1 9730854 CUOKJQIGEZBFAP-UHFFFAOYSA-N 451.552 3.313 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 10329100 AIVJRBLOWGWCIK-AWEZNQCLSA-N 467.975 3.280 0 40 JGAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(OCC(N)=O)c(OC)c3)ccc21 10619426 OXHAXDPBYVRDOL-UHFFFAOYSA-N 475.501 3.483 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 11667597 OUCSIFQORRLRSN-IBGZPJMESA-N 472.588 3.069 0 40 JGAB COc1ccccc1[C@H](CNC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)N(C)C 12767474 AURXFFLWMUYGNH-PZJWPPBQSA-N 468.019 3.071 0 40 JGAB COc1cc(C(C)=O)ccc1OCC(=O)OCCCOC(=O)COc1ccc(C(C)=O)cc1OC 12799750 FRXJDJPCXGTBJO-UHFFFAOYSA-N 488.489 3.043 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O 12801907 AYYVWUQQOGFIMA-IBGZPJMESA-N 465.325 3.322 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12858791 ZYPQRMWIDPVCLJ-KRWDZBQOSA-N 480.428 3.486 0 40 JGAB Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)n1 12914468 KGQSFOBZRVDTIH-UHFFFAOYSA-N 458.628 3.471 0 40 JGAB CCOc1ccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 12949629 PFXNFKZWMTUXNY-UHFFFAOYSA-N 492.594 3.301 0 40 JGAB COc1cc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc(OC)c1OC 12993022 IPWZERANFAVVGC-UHFFFAOYSA-N 457.552 3.449 0 40 JGAB COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13073741 KAOCOWZNDWUOGM-UHFFFAOYSA-N 466.559 3.489 0 40 JGAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 13570706 GVVBIYWKUFTTPP-UHFFFAOYSA-N 494.617 3.139 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1=O 13725606 JNNVZUOMQYQMTA-UHFFFAOYSA-N 462.471 3.209 0 40 JGAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14240746 NHIMBDMOVPXFON-CKNGIZQFSA-N 491.613 3.032 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 15398184 BWYIZVRTXAXKNV-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB O=C(NCCCSc1ccc(F)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 15497000 NDSSCVDLPPQTMQ-UHFFFAOYSA-N 461.584 3.285 0 40 JGAB Cc1cc(N2CCN(C(=O)Cc3csc(NC(=O)c4ccco4)n3)CC2)nc(C(C)C)n1 16103492 LAGVEKLPWREXTG-UHFFFAOYSA-N 454.556 3.102 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2N)cc(OC)c1OC 16756210 CYEJUFJRZPDKRB-UHFFFAOYSA-N 463.947 3.377 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 21202832 DMUIKUZVTVLNJU-UHFFFAOYSA-N 489.395 3.090 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 21585383 HXQSDAIUZLZOSD-UHFFFAOYSA-N 460.533 3.006 0 40 JGAB COc1ccc2nc(N3CN(CCO)CN(c4nc5ccc(OC)cc5s4)C3)sc2c1 22564524 HGXOUKKPLBBTKO-UHFFFAOYSA-N 457.581 3.417 0 40 JGAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(F)cc4)c3=O)n2)cc1OC 23125870 DZWNYSUSUSPODN-UHFFFAOYSA-N 450.426 3.360 0 40 JGAB CCc1ccc([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)N(C)C)cc1 27597372 UZIMGSYRAZXUNL-QPPBQGQZSA-N 473.639 3.077 0 40 JGAB Cc1nn(Cn2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)n2)c(C)c1Br 27973635 IWZGVRCYLODUQM-UHFFFAOYSA-N 461.339 3.066 0 40 JGAB C[C@@]1(CSc2ccccc2C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)NC(=O)NC1=O 28063868 GASBJYSCVWHRIW-CPJSRVTESA-N 481.574 3.287 0 40 JGAB CN(C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1C(=O)NCc1ccco1 29835182 WSRMCVUKJGENBJ-UHFFFAOYSA-N 491.573 3.092 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(OC)cc(OC)c4)c3N)c(C)o2)cc1 33291860 XNTPCZHCNBIENR-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 34871982 SOMGZEZHNNPYSH-ICSRJNTNSA-N 455.605 3.389 0 40 JGAB Cn1cc([C@@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2ccc(C(=O)O)cc21 36367212 CWZGMCCVAFQGFU-FQEVSTJZSA-N 450.520 3.434 0 40 JGAB CC(C)[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 36576319 AWONJNFMDKILMD-INIZCTEOSA-N 453.973 3.497 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc(OC)c1 44839583 BETGBVKBHLHYOD-UHFFFAOYSA-N 459.502 3.062 0 40 JGAB CCOc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC 44841356 DGPUNQBPXRKJID-GOSISDBHSA-N 466.625 3.305 0 40 JGAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4cccc(Br)c4)nc23)c1 49008432 XQAXMRSGHGUTMX-UHFFFAOYSA-N 470.283 3.093 0 40 JGAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N(C)c5cccc(C)c5)nc34)n2)c1 57503153 OYFMJCZLNQRAQY-UHFFFAOYSA-N 454.490 3.493 0 40 JGAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100164766 PZRKRIYAPBIAMG-PRSOAFAASA-N 455.489 3.365 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCCCC2)cc1 105534399 DATFYJPVNWPHBI-IQGLISFBSA-N 471.623 3.498 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 108820109 NEZXPNGOOYUDNP-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 144685404 KUXWZQYDUAMTHE-HXUWFJFHSA-N 473.529 3.382 0 40 JGAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC 216276305 KFOFTLVRWGQTOC-CYBMUJFWSA-N 471.373 3.110 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CCN1CCOCC1 223125962 KLLCCUONYHZABW-DLBZAZTESA-N 453.431 3.210 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223144472 RFWGNARZCAYLRO-OAQYLSRUSA-N 480.030 3.294 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223566781 WWLRDKAEDLHPMU-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223628361 RTJWJNIGMMXYQZ-HXUWFJFHSA-N 473.639 3.438 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224549226 IPZTZOWARUGVCW-HSZRJFAPSA-N 489.638 3.039 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224679218 AWTOXMRZAZTOCX-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224988039 PHOUCPALESFTEL-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccc(C)c(N2CCCC2=O)c1)S(C)(=O)=O 225692025 UWCPIVRGWMVQBM-UHFFFAOYSA-N 459.568 3.315 0 40 JGAB Cc1n[nH]c(SCCNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)n1 226018419 LXDSKPBJKZXQIM-UHFFFAOYSA-N 498.005 3.005 0 40 JGAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@@H]12 247637775 FLCCNUYNBCEBCN-NUNYAUJKSA-N 488.587 3.148 0 40 JGAB Cc1ccc(OCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c([C@@H]2Cc3ccccc3C(=O)O2)c1 256028012 NWVNYSGZRPZWBS-UPVQGACJSA-N 475.497 3.346 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)CC2=O)c(OC)c1 257199001 OOVZXFXYDUXOGW-JMHKMTOQSA-N 479.621 3.478 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260853900 BVRJPDDPGNXXKC-OAQYLSRUSA-N 480.030 3.222 0 40 JGAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1Cl 408560340 OPJROJLPEYEIQF-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1 408598003 YRDCJVDQTORRCQ-DEOSSOPVSA-N 481.593 3.373 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)c(OC)cc1Cl 408611294 WNWLAQAJNKZRTE-CYBMUJFWSA-N 456.948 3.450 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 408666038 SBJCOCSKBVRZJR-DODAUVCRSA-N 490.512 3.194 0 40 JGAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1 409151540 CCNAURJHFGPNJA-UHFFFAOYSA-N 481.578 3.350 0 40 JGAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1OCC(=O)O 409212119 PBBFCMXEMMEMOX-YVLHZVERSA-N 474.466 3.363 0 40 JGAB Cc1ccc(NC(SCC(=O)Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 409377325 GIGKOAPLOZGJFH-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)cc2Cl)n1 517808008 DRGFCBVDXFYVDE-OAHLLOKOSA-N 489.985 3.182 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3c(C)noc3C)CCO2)C1=O 643557238 RDVKQZULBXNDPQ-RUZDIDTESA-N 455.555 3.157 0 40 JGAB COc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 923117 GXCMHYFWTMFINE-UHFFFAOYSA-N 465.531 3.331 0 40 JGAB CCOP(=O)(OCC)[C@H](C(=O)OC)C(=O)C(=O)Nc1c(C)cc(Br)cc1C 1626810 BWAYFKSLZWCBKV-HNNXBMFYSA-N 464.249 3.381 0 40 JGAB COC(=O)c1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1 3117199 ZZOOPUKAVKKTKA-UHFFFAOYSA-N 458.517 3.181 0 40 JGAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 4411267 UIWHSHAEOPHGNO-GJZUVCINSA-N 487.560 3.398 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O 8634026 QUFWVVAAHWHSGD-HXUWFJFHSA-N 477.302 3.173 0 40 JGAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8726274 GKYSYOGAHIMMOR-ZBLYBZFDSA-N 475.545 3.295 0 40 JGAB CCOc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 9034108 AIRXLGFIZOSAQU-STSQHVNTSA-N 452.555 3.039 0 40 JGAB biogenic CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 9127301 UHWBLVNPVMTANC-UHFFFAOYSA-N 454.346 3.057 0 40 JGAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303578 IDIDAEAEBSOSJI-CYBMUJFWSA-N 471.514 3.466 0 40 JGAB CC(C)C(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 9314619 NTOCNIPAJSZVGY-UHFFFAOYSA-N 483.512 3.447 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cs1 9390583 LFLOAAOFRHUBRD-OAHLLOKOSA-N 463.515 3.361 0 40 JGAB COc1cc(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)o2)cc(OC)c1OC 9509293 WMFVRJZXXUQCTI-UHFFFAOYSA-N 490.513 3.091 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)s1 9544584 RREOLTXWVNYRJA-FQEVSTJZSA-N 465.641 3.158 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ncc(Br)s1 9562791 GECMUAYUNKLDOC-CQSZACIVSA-N 474.764 3.495 0 40 JGAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1 9657468 FLSJZZDBZOZYDJ-UHFFFAOYSA-N 452.488 3.107 0 40 JGAB Cn1c(CCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9670460 IMNVIOZEIWWTLV-UHFFFAOYSA-N 470.551 3.048 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1 9677927 ZIJCEOFHGQYUON-UHFFFAOYSA-N 474.970 3.322 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)cc2)CC1 9782703 BTUMAFBQIBSOLF-HXUWFJFHSA-N 459.637 3.360 0 40 JGAB C[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9882239 UDADILNYYYTZJF-RJVYXSBYSA-N 467.519 3.413 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CCn3c(C)csc3=O)cc2)cc1 10022370 TUGUXZVAIJZLOM-UHFFFAOYSA-N 483.546 3.441 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)c2cc1Cl 10763764 QVXNKTXGIUASNS-UHFFFAOYSA-N 478.906 3.433 0 40 JGAB C[C@]1(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)CCS(=O)(=O)C1 11023454 RGJHOMSQBUBZPL-QFIPXVFZSA-N 491.038 3.297 0 40 JGAB Cc1ccc([C@@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCCCC2)cc1 11998137 RSKUXRYRKKMNKP-JOCHJYFZSA-N 455.580 3.019 0 40 JGAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccncc1 12481704 RINRTMGDAFBCAH-RLWLMLJZSA-N 484.560 3.204 0 40 JGAB COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1nccn1C 12602013 PFDGLUSIQYRAHN-XMMPIXPASA-N 496.633 3.352 0 40 JGAB CC(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)N(C)C 12729584 ARUVQCVBYKDIRT-NRFANRHFSA-N 452.020 3.477 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)ccc1Cl 13113058 FHEKHWPOEBHAJH-OAHLLOKOSA-N 461.975 3.442 0 40 JGAB COc1cc(CCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(OC)c1OC 13138093 RAWHYEQAGCNWNE-UHFFFAOYSA-N 450.538 3.297 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1 13424611 KMLXKERPZPPYNK-XAZGASFZSA-N 463.917 3.484 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509091 VJGUTBUOCNRYDF-RUZDIDTESA-N 475.524 3.416 0 40 JGAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1OCC 13676015 NKRNQGOCESLSAQ-QGZVFWFLSA-N 492.594 3.005 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3s2)cc1 13687580 BWEZQHQZZPVHAQ-UHFFFAOYSA-N 489.575 3.085 0 40 JGAB CC[C@H](C(=O)NCCc1ccc(OC)c(OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712197 IIHONNTUBNDHDD-GOSISDBHSA-N 454.976 3.261 0 40 JGAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14095223 YHDVPBVCMYBMGI-UHFFFAOYSA-N 486.521 3.394 0 40 JGAB CCOCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 14135554 KEQFPJDVUNVPSM-UHFFFAOYSA-N 469.401 3.183 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1 14247582 FCEPCZSNFSOOKC-XMMPIXPASA-N 473.554 3.467 0 40 JGAB CCOc1ccc2nc(NC(=O)N[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1 16047664 QXGDZSOTSNVURO-ZDUSSCGKSA-N 454.508 3.393 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 16050235 ULKKTYKLSWCMJJ-IYBDPMFKSA-N 465.597 3.112 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1 16058226 RZKMFSOKKMQDIX-BJMVGYQFSA-N 458.580 3.374 0 40 JGAB CCCn1c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21 16705712 LXRMGHBCZQPGJY-UHFFFAOYSA-N 456.568 3.026 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2n1CCN2c1ccc(OC)cc1 17306725 HSAIYJVMYOAEOM-UHFFFAOYSA-N 453.524 3.346 0 40 JGAB CCCN1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19503429 VJUKKUAJWBATMG-HSZRJFAPSA-N 465.602 3.145 0 40 JGAB Cc1sc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)NC(=O)CO2 19796466 WLIOMBPCPHXAJL-LLVKDONJSA-N 462.487 3.073 0 40 JGAB COc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC 20219634 GQPRURYFIPTSIT-QFIPXVFZSA-N 464.518 3.078 0 40 JGAB O=S(=O)(N[C@@H]1CCCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 20441784 RSBULXWVOAWDBH-YADHBBJMSA-N 492.041 3.476 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(Cl)cc1 20637120 JQXGLQSUCRRGSF-PMACEKPBSA-N 458.921 3.008 0 40 JGAB CCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccc(Br)cc3)c(CC)nn12 20797678 ZTJPMRKBLPZHHC-UHFFFAOYSA-N 461.316 3.399 0 40 JGAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCN(C(=O)c2ccco2)CC1 21129417 CAZGVIRYOWMPDY-UHFFFAOYSA-N 450.564 3.421 0 40 JGAB C[C@@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 22403971 OIFJVPJDUYMMAK-HXUWFJFHSA-N 486.638 3.019 0 40 JGAB Cc1ccc(-c2noc(CN3CCN([C@@H](C)c4nc(N)nc(Nc5ccccc5)n4)CC3)n2)cc1 22824362 CJAVFFSOCRCPNM-SFHVURJKSA-N 471.569 3.435 0 40 JGAB Clc1ccccc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(Cc2ccccc2)CC1 22929050 PJJGVADZDCPPLD-REWPJTCUSA-N 452.990 3.413 0 40 JGAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23935472 MVGRCGJFDLNNMW-FQEVSTJZSA-N 469.582 3.238 0 40 JGAB O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24277771 RHXSNRMMFXABLW-OAQYLSRUSA-N 461.653 3.451 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(C)(C)N2CCOCC2)cc1OC 24926150 OZQJKLORUGAEHY-UHFFFAOYSA-N 464.566 3.397 0 40 JGAB O=C(CSCc1cc(=O)n2ccsc2n1)NCCNc1ncc(C(F)(F)F)cc1Cl 25829759 IPAHXVCUZUIAKB-UHFFFAOYSA-N 477.921 3.285 0 40 JGAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 25905263 IJLDRYCVSFSFAR-UHFFFAOYSA-N 456.593 3.394 0 40 JGAB O=C(CCSc1nnc(CN2CCCC2)n1Cc1ccccc1)NC(=O)NCc1ccccc1 30005801 OWFXFHGXUMSYKK-UHFFFAOYSA-N 478.622 3.430 0 40 JGAB Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 31666555 DJKZKVGJJDVVRH-UHFFFAOYSA-N 484.486 3.223 0 40 JGAB Brc1cc2c(cc1CN1CCN(Cc3ccc4c(c3)OCCO4)CC1)OCCO2 32489461 WBYRNQPMZRYGJB-UHFFFAOYSA-N 461.356 3.309 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)cc1OC 33296790 MYARNFJONGXSBD-UHFFFAOYSA-N 464.522 3.095 0 40 JGAB biogenic COc1cc(OC)c(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nccn3c2=O)cc1Cl 33308942 WZXORWNWRBHHHL-UHFFFAOYSA-N 469.885 3.301 0 40 JGAB C[C@H]1C[C@@H](C)CN([C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)C1 34896524 WRUAPHDERFLWTP-ROKPMTFOSA-N 471.623 3.365 0 40 JGAB Cc1c(C(N)=O)sc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1C(=O)OC(C)C 36613652 AICBJWYZEYCLKE-UHFFFAOYSA-N 482.562 3.409 0 40 JGAB CCN(CC)CCn1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)nc2ccccc21 36648973 WCMGKZZQJMHYCG-AREMUKBSSA-N 476.581 3.092 0 40 JGAB Cc1cc(C)cc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3NC=NN32)c1 38315104 NHBGSYJQCLZHML-QGZVFWFLSA-N 470.327 3.259 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1 40388801 RHCVXDVIOGELJK-YJBOKZPZSA-N 481.553 3.028 0 40 JGAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)N1CCN(c2ccccc2F)CC1 49002511 TXERUEBMUZATFI-UHFFFAOYSA-N 477.471 3.192 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 57426546 WOPKQQWOSQOKTH-UHFFFAOYSA-N 466.494 3.009 0 40 JGAB N#C[C@H](C(=O)c1ccccc1Br)c1nnc(N2CCOCC2)n1-c1ccccc1 58161676 BJOOATUCRYSHSZ-QGZVFWFLSA-N 452.312 3.356 0 40 JGAB COc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317551 RRTGRYVABCBHII-UHFFFAOYSA-N 464.444 3.306 0 40 JGAB O=C(NCCCOC1CCCCC1)c1cccc(NS(=O)(=O)c2ccc3[nH]nnc3c2)c1 78733146 GKIROLZLEKDAJP-UHFFFAOYSA-N 457.556 3.228 0 40 JGAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(Br)c1OC(C)=O 96193446 CTEIASBGNNKKDA-UHFFFAOYSA-N 465.304 3.428 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(Br)cc2)N2CCCN32)cc1 100825165 UTSUDAAGHVRURF-AQNXPRMDSA-N 456.340 3.383 0 40 JGAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Cl 101506705 PVYIJVLPSLPVTE-CALCHBBNSA-N 463.987 3.180 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222911918 UTZHSBJHPIAACT-GOSISDBHSA-N 480.030 3.092 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224068114 PURYRSZEPZQITM-FQEVSTJZSA-N 481.618 3.202 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224643092 KXMCTLLXIBJNCO-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225223171 AWEHYPPFCBXHRB-IAGOWNOFSA-N 481.565 3.063 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225589887 NZNNYNFNTQBZOU-LJQANCHMSA-N 477.602 3.314 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)c1ccccc1 260890318 CATBANMFCFBUIQ-NRFANRHFSA-N 452.532 3.223 0 40 JGAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 408579748 OPJGHVPVUHUSJK-QFIPXVFZSA-N 487.556 3.060 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408661348 VMOBJFUZOIDRQW-OAHLLOKOSA-N 459.296 3.187 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408668819 VPPKXWNJFCEHOB-ZCVTWQBDSA-N 460.486 3.220 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1O 409015583 CNNNKTCVNJGXKK-CXUHLZMHSA-N 474.311 3.393 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 409086996 IGCZWZHODKTPMN-KZVLXBEFSA-N 491.613 3.121 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC 409198758 KNYQZXUGCPPSJC-VXLYETTFSA-N 456.476 3.150 0 40 JGAB O=C(CCCn1c(O)nc2ccc(Br)cc2c1=O)NC1CCN(Cc2ccccc2)CC1 575615430 HQLVNEKMVZCJQN-UHFFFAOYSA-N 499.409 3.426 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc1 918727 JKYNULGOTNCPBY-XJKSGUPXSA-N 469.445 3.297 0 40 JGAB CSCC[C@H](NC(=O)COc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1)C(=O)O 1891751 IUPWAAFMAQYKEW-HNNXBMFYSA-N 462.549 3.235 0 40 JGAB C[C@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ncc(Cl)cc1Cl 3449372 GZKNBKSMYJUIPM-DZGCQCFKSA-N 450.322 3.350 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1 4302469 XKBCHQGIVYAPPH-UHFFFAOYSA-N 466.538 3.123 0 40 JGAB N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@@H](N)Cc1ccccc1 4963449 GPSWIPSPPHPSMY-UIOOFZCWSA-N 466.670 3.480 0 40 JGAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(C)cc1 8601306 FUGFCWDEOOHCRT-JOCHJYFZSA-N 486.615 3.055 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 8738189 OHTHFKGCHPERCJ-HVHOJJEHSA-N 481.508 3.454 0 40 JGAB COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 8879067 OGQCTAMMMCLXTA-UEGFWAGJSA-N 471.557 3.378 0 40 JGAB Cn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 9110707 GJFCNVOVUPKCKO-UHFFFAOYSA-N 468.286 3.244 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(Br)o1)n2CCC 9127399 VVFQPLMQUGFHBJ-VQHVLOKHSA-N 479.331 3.209 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)CC1 9136897 PZTIFMRQWRORTM-UHFFFAOYSA-N 474.579 3.082 0 40 JGAB NC(=O)c1ccccc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1 9255588 FHYWMMLZGPGLAJ-NRFANRHFSA-N 469.950 3.193 0 40 JGAB CC(C)c1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9416195 YSDKFWCPJOSSQL-HXUWFJFHSA-N 462.593 3.018 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3)cc2)cc1 9439124 ULMVNTHYNAHTQU-UHFFFAOYSA-N 488.587 3.241 0 40 JGAB COc1ccc(C2=NN(C(=O)CSc3nnc(C(F)(F)F)n3N)[C@@H](c3ccco3)C2)cc1 9545964 JKILSQVQCMCPLM-CQSZACIVSA-N 466.445 3.082 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n(-c2ccccc2)n1 9548932 ASEPJHUDXOUCIL-UHFFFAOYSA-N 490.969 3.266 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 9609925 LXQFUJXGIHMTBQ-UHFFFAOYSA-N 465.564 3.241 0 40 JGAB CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 9612918 FAYDGMCEIJFWKP-ZDUSSCGKSA-N 478.979 3.419 0 40 JGAB CCOC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(CCn3nc(C)cc3C)nn12 9838698 IJNOBIBKRMHDFP-UHFFFAOYSA-N 470.555 3.006 0 40 JGAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)cc1 9856988 LWIIQACDYNGJPG-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCCC1 10386665 WEDYTYKLUGHJIT-UHFFFAOYSA-N 450.582 3.216 0 40 JGAB O=C(Nc1nnc(-c2ccc(Br)s2)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1 11695475 CDYGCEXLYZKBEW-SECBINFHSA-N 489.398 3.414 0 40 JGAB COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Cc3ccccc3)CC[C@H]2CC(=O)O)CC1 12481480 QKZZIMZSHISYQB-ZEQRLZLVSA-N 479.621 3.389 0 40 JGAB biogenic,in-vitro O=C(COC(=O)c1cc(Br)ccc1O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12644553 WGTZTLSYNDUJMJ-UHFFFAOYSA-N 451.317 3.106 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1 12888872 GJNTXXAKJHGWSE-SFHVURJKSA-N 480.627 3.209 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@H]1COc2ccccc2O1 13117393 VXPWDYGWWWGEJY-XMMPIXPASA-N 496.541 3.278 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CSc3ncnc4sccc34)cc2)c1 13125924 GBODZHVPJHBDNF-UHFFFAOYSA-N 499.599 3.322 0 40 JGAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3nc(C)c(C)s3)o2)cc1 13496135 IVMXGOQWFNIJJS-UHFFFAOYSA-N 453.571 3.302 0 40 JGAB Cc1ccc(CN(c2ccc3sc(C(=O)NCCN4CCOCC4)cc3c2)S(C)(=O)=O)cc1 13584297 NYHDUXMTQXSJPB-UHFFFAOYSA-N 487.647 3.238 0 40 JGAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 14019742 KPDBNCXYKOVVPY-UHFFFAOYSA-N 481.622 3.177 0 40 JGAB COC(=O)CCn1c(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O 14241617 MASWBABGOOYDMW-OAHLLOKOSA-N 494.573 3.204 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)s1)C1CC1 14706104 MMAFGTYHCYNMNA-UHFFFAOYSA-N 491.614 3.226 0 40 JGAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc21 15867658 YYWUKDXGWXHVNB-UHFFFAOYSA-N 470.595 3.385 0 40 JGAB CSCC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022230 JSVOZEOWFUBAIM-MTXNFPGFSA-N 469.994 3.056 0 40 JGAB COc1cc(CN(C(=O)c2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16751897 RDNDZKULLGFQTA-OAHLLOKOSA-N 453.944 3.195 0 40 JGAB CC(C)C[C@@H](C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O 18160288 WDNWGPINJOORSU-QHCPKHFHSA-N 497.617 3.188 0 40 JGAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(F)cc2C)c2cccnc2)ccc1F 19797355 SJBKHMKFVYDCMT-OAQYLSRUSA-N 466.531 3.470 0 40 JGAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CCN(C)C3 20291758 PNHQHPBCINRJJC-UHFFFAOYSA-N 459.593 3.489 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1cc2c(s1)-c1ccccc1CC2 22107879 ZURANQMAUCYBLB-UHFFFAOYSA-N 484.599 3.237 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697933 ZENDSNIHVVXALV-VWLOTQADSA-N 492.576 3.178 0 40 JGAB O=c1c(Cl)c(N[C@@H](CN2CCOCC2)c2ccccc2)cnn1-c1nc2ccccc2[nH]1 23908235 LOTQAJDQZIQRSX-FQEVSTJZSA-N 450.930 3.248 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cs1 23956262 ZKNNMQFRTSRJRP-HSZRJFAPSA-N 478.574 3.312 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1 23956974 CPUSPWKOVBWZEX-RUZDIDTESA-N 479.602 3.315 0 40 JGAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)ccc1Cl 24613063 FKFIECWSWCDVSD-UHFFFAOYSA-N 468.934 3.446 0 40 JGAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 25154882 GJHKESWBUNIKBN-DOTOQJQBSA-N 485.027 3.022 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccn1 25406147 OGYOKTMMTWWPKJ-OLZOCXBDSA-N 458.403 3.184 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](c3ccccc3)c3nccn3C)C2)s1 29071370 PXZFIJDDFWSCCA-QUCCMNQESA-N 458.609 3.097 0 40 JGAB Cc1ccccc1OCCN(C)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 29707803 VPEGJSQHDNCUTP-UHFFFAOYSA-N 462.476 3.205 0 40 JGAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32722804 KDKNXBSHSCKXIW-NRFANRHFSA-N 471.517 3.107 0 40 JGAB O=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 32895113 ZJUFRVOCSWYQGW-UHFFFAOYSA-N 493.488 3.458 0 40 JGAB O=C(OCc1ccc(F)c2cccnc12)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 32913750 VTVQPEIWJFUJGE-UHFFFAOYSA-N 464.902 3.405 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccc(N2CCCCC2)nc1 32936031 QEVVIINKLAVGBL-UHFFFAOYSA-N 461.492 3.394 0 40 JGAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641006 VDLXWFDXMRBDOO-JTHBVZDNSA-N 478.553 3.449 0 40 JGAB COc1ccc(OC)c([C@H](c2nnnn2CCc2ccccc2)N2CCC(C(=N)O)CC2)c1 57671887 ZTZNTNYZPYCSAY-JOCHJYFZSA-N 450.543 3.270 0 40 JGAB COc1ccc(CN2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1 59417334 UOCZEEFJFVTMAV-UHFFFAOYSA-N 458.518 3.316 0 40 JGAB COc1ccccc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccccc1 59475248 LLSHBPUGUVCCRB-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@@H](N(Cc2ccccc2)C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C1 72271249 DYPCKOREWPIMQE-LEWJYISDSA-N 479.643 3.086 0 40 JGAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cn(C3CC3)c12 100788619 GUOOZKMOKOMTOP-KBPBESRZSA-N 467.472 3.044 0 40 JGAB biogenic CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 222902990 NVJJJRXMHDWYRK-KRWDZBQOSA-N 480.030 3.222 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222958400 GBNNKDRWUZTABX-QFIPXVFZSA-N 459.612 3.095 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223656329 YYVAUEGQAUVYQP-HXUWFJFHSA-N 481.618 3.468 0 40 JGAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224494163 QDLIQOOQNWIRFI-HXUWFJFHSA-N 490.622 3.102 0 40 JGAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 224634858 WEUDMGKLLBAJAT-UHFFFAOYSA-N 464.609 3.013 0 40 JGAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 224711071 RRTVQQIBWHXDNQ-UHFFFAOYSA-N 464.584 3.008 0 40 JGAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1OC 224732806 ZMUQSDGWMAPEMT-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 224758418 ASSAFAFGHQIAJT-UHFFFAOYSA-N 498.557 3.199 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 225144516 UHZXPOKXTONFLU-QZTJIDSGSA-N 480.030 3.438 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225446552 MSIGHOKRPGQQPJ-HSZRJFAPSA-N 463.578 3.439 0 40 JGAB O=C(NCc1nc(-c2cccc(Br)c2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225572503 PYDRJAWLKVCNKR-UHFFFAOYSA-N 491.367 3.214 0 40 JGAB COc1ccc(N(CN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2cccc(OC)c2)cc1 226399778 NFKCNEXNQBINOZ-JHXGOWNISA-N 458.514 3.361 0 40 JGAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257316333 VFDHKDQFDUHMQY-QGZVFWFLSA-N 451.976 3.050 0 40 JGAB CC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(OCCN4CCOCC4)c3)CCN2C)cc1 257331233 XRXVASFHRKIZAA-AREMUKBSSA-N 467.610 3.314 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 408593643 MYMXXKXWPMQZLS-ZDUSSCGKSA-N 454.932 3.221 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl 408596259 TZVYJOWIYXBQOJ-JTQLQIEISA-N 491.349 3.103 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c3)CC2=O)c1 408642377 OIGCFYWOIBSWMJ-ZQMYSKGWSA-N 474.513 3.499 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1 408672554 VLNXDYIXYHYAGV-MRXNPFEDSA-N 456.454 3.454 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccc(Br)c(Cl)c1 409218492 FMJLFNAORFOGOG-UHFFFAOYSA-N 463.671 3.327 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2cccc(COC3CCCCC3)c2)c1 520759329 QWMPWWZQKNVAQC-UHFFFAOYSA-N 473.595 3.155 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@]2(O)CCCC[C@@H]2C1 524732071 WBTMUKWIQBTYJE-AVDBILAHSA-N 459.546 3.345 0 40 JGAB biogenic COc1cc(Cn2nnnc2C(C)(C)NCCc2c[nH]c3ccccc23)cc(OC)c1OC 575443716 JCYIQHLGBBOBIO-UHFFFAOYSA-N 450.543 3.296 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)CC(C)C)C(C)C)C(=O)O 2037879916 XIAIEKCMWGZWCK-JHOJWFKBSA-N 484.037 3.462 0 40 JGAB Cc1ccc(-n2nnnc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc3c2=O)cc1 721467 BWTHAVLDJRXVRR-UHFFFAOYSA-N 457.515 3.498 0 40 JGAB O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCc1ccc2c(c1)OCO2 2625755 ROKIMYCTUJIKIR-OAQYLSRUSA-N 460.486 3.136 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccccc1 3431035 MOVAXERMMDXIPY-UHFFFAOYSA-N 464.971 3.378 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3ccccc3c2=O)cc1Cl 3490562 NQOWJMOAYBZIER-OAHLLOKOSA-N 459.955 3.435 0 40 JGAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 8751577 KTWQFYZMCTZBCH-APWZRJJASA-N 450.557 3.250 0 40 JGAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cc2)cc1 8924058 YLJWMMZYAHLKHW-IBGZPJMESA-N 497.525 3.130 0 40 JGAB Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1 8926328 RDBNPLCMMPULGU-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8982522 JXFDCWVEEBVYKU-UHFFFAOYSA-N 450.520 3.049 0 40 JGAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9173613 VIEPDOGEZFHOTN-CHWSQXEVSA-N 472.938 3.041 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2F)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 9206784 ALXNNYLNOBMZMO-UHFFFAOYSA-N 456.451 3.315 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427760 HGMKSEWVKDABIM-OAHLLOKOSA-N 484.534 3.323 0 40 JGAB COc1ccc(NC(=O)COc2ccc(Nc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9492701 HEMMCLXAVBPQIR-UHFFFAOYSA-N 497.573 3.477 0 40 JGAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c1=O 9547900 IZEJMTAXRMYJML-INIZCTEOSA-N 487.530 3.008 0 40 JGAB CN(CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)C1=NS(=O)(=O)c2ccccc21 9608869 LKUZBCWLSFDSHD-UHFFFAOYSA-N 451.533 3.082 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)NCc1ccccn1 9632967 UZQQWPGOYMXPAM-UHFFFAOYSA-N 479.514 3.236 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 9663655 QHMOVGCCGNURNX-ODCWNRFASA-N 483.521 3.008 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)nn1-c1ccccc1 9683533 GEYZLRVJDHMDOS-HXUWFJFHSA-N 466.563 3.214 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F 9761701 YTDVBGOWRCHMCJ-UHFFFAOYSA-N 470.837 3.109 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OCc2ccccc2)cc1 9791842 CBPFPCZATSCURI-UHFFFAOYSA-N 481.574 3.337 0 40 JGAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187066 VPZALLXUWGRYOA-QGZVFWFLSA-N 458.565 3.469 0 40 JGAB CCn1c(=O)n(CCC(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c2ccccc21 12054374 NBPGOQCDFVHYTD-UHFFFAOYSA-N 453.524 3.204 0 40 JGAB CCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OC1CCCCC1 12137746 FJBIWKGTGFRZDM-SFHVURJKSA-N 481.387 3.445 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(OC)cc2)cc1 12467817 SXNUPJJRDIBESO-QHCPKHFHSA-N 491.548 3.316 0 40 JGAB Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 12560611 ZEWHMNWSEGNXBA-UHFFFAOYSA-N 473.576 3.298 0 40 JGAB O=C(COC(=O)CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1SCc1ccccc1 12593685 HKQYSFZGGXEJSW-UHFFFAOYSA-N 496.566 3.305 0 40 JGAB COc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1OC 12771078 OHAVRFWDSPZEKW-UHFFFAOYSA-N 452.960 3.462 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCc3ccc(Br)s3)c2)C[C@H](C)O1 13001026 FTRWHZULSSVONU-KBPBESRZSA-N 487.441 3.281 0 40 JGAB CCn1/c(=N\C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc3c(cc21)OCCO3 13036543 OGRJWMRILJOIOD-GHVJWSGMSA-N 476.576 3.184 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2cccc(OC)c2)NC(C)=O)CC1 13085130 FPWCRAXQASFMJH-XMMPIXPASA-N 466.582 3.118 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 13127922 QUNQZHLFVKYODR-QGZVFWFLSA-N 481.578 3.054 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1 13137861 HLLMSWUZRBEJMD-UHFFFAOYSA-N 481.347 3.145 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 13146413 ILNGYRKZOCHISB-UHFFFAOYSA-N 492.001 3.026 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13165099 BVFUNXGVICNVCU-UHFFFAOYSA-N 452.532 3.278 0 40 JGAB COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1 13501578 LJBSHPVJNGUTEX-UHFFFAOYSA-N 496.589 3.271 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502781 FVYGWFMQZRWSAH-OAQYLSRUSA-N 489.619 3.133 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1cccs1 13508603 LMNGVFUUCINUAG-DEOSSOPVSA-N 493.589 3.429 0 40 JGAB O=C(COc1ccccc1Cl)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2 13645956 JNOGNKHOHYDITL-ZDUSSCGKSA-N 483.011 3.215 0 40 JGAB CC[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712333 FHFXIVOXYHSFQY-OAQYLSRUSA-N 450.004 3.229 0 40 JGAB CCN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 14411839 PQOWIDJWYSMUMJ-UHFFFAOYSA-N 456.395 3.353 0 40 JGAB CCN(C(=O)COC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 15910993 BLTYDDLVDLARFW-LJQANCHMSA-N 485.027 3.336 0 40 JGAB C[C@@H](OC(=O)CCn1nc(-c2cccs2)oc1=O)C(=O)Nc1ncc(Cl)cc1Cl 16366444 JVODSWOYMHVMMU-SECBINFHSA-N 457.295 3.227 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)ccc1OC 17364706 TYYFJUCYKHZYDH-UHFFFAOYSA-N 483.594 3.156 0 40 JGAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 18019372 RSGPIMBUDQQNAD-HSZRJFAPSA-N 453.564 3.325 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 18363610 IAJBRKWPNOLQAS-OAHLLOKOSA-N 466.531 3.432 0 40 JGAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N1CCN(c2ccccc2F)CC1 18467201 ADQCQFMTXXMUFL-IBGZPJMESA-N 456.499 3.162 0 40 JGAB COc1cccc(NS(=O)(=O)CCCCCCS(=O)(=O)Nc2cccc(OC)c2)c1 19681013 BVXQNWSILNUOHB-UHFFFAOYSA-N 456.586 3.448 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 20007169 FXPPCVHQVYNCBE-LJQANCHMSA-N 468.531 3.261 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(Br)cc2F)Oc2ccc(Cl)cc21 20459446 GWWVNIXFIKWONS-HNNXBMFYSA-N 463.712 3.407 0 40 JGAB CCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3Cc3ccco3)nc2s1 21603867 VIQOPNIHPJMGSI-UHFFFAOYSA-N 451.537 3.301 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 21709314 JNHYDVHBOZYBML-UHFFFAOYSA-N 457.521 3.312 0 40 JGAB COc1ccc([C@@H](c2sc3ncnn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC 22031202 ZXFMSCJFLIDBMD-NRFANRHFSA-N 465.579 3.421 0 40 JGAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc(F)c1 32216772 USYGQFNWKNKSDK-QFIPXVFZSA-N 499.564 3.430 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 33387157 REIGLVANFSUMLG-SFHVURJKSA-N 489.985 3.154 0 40 JGAB C[C@H](C(=O)N(C)Cc1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 34857959 NHWHPVAREKUKKG-MRXNPFEDSA-N 470.422 3.347 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccs3)N(C)C)ccc2Cl)C[C@H](C)O1 35736485 QPVYEZOOWDOGQS-MPGHIAIKSA-N 486.059 3.232 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(OC)cc1 36369930 MAFOKVMBKLXXPT-QFIPXVFZSA-N 466.494 3.402 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1 36385406 YIFXQINYIAXMJF-UHFFFAOYSA-N 473.595 3.081 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 38754838 ZNCNHOCDYIMNIL-UONOGXRCSA-N 470.975 3.398 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)[C@@H](C)Oc3ccccc3)s1)[C@H](C)C2 41085428 SWWLSHYYHJOPHD-HUUCEWRRSA-N 458.565 3.392 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2nn3cc(-c4ccccc4)nc3s2)C1=O 49580973 ZWTDBCBJNQYGRY-DEOSSOPVSA-N 474.546 3.340 0 40 JGAB COc1ccc([C@@H](C)NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)cc1 57428338 JTXRQHDBKUXTJK-OAHLLOKOSA-N 451.914 3.430 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccco3)c(=O)c21 64817505 BBMRSTHRBIHTEB-UHFFFAOYSA-N 481.534 3.065 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1cccc(SC)c1 64817675 SBQLPFFLMNMPIM-UHFFFAOYSA-N 481.553 3.236 0 40 JGAB COc1cc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc(OC)c1OC 67225812 AIWQXDNZKPBKSG-UHFFFAOYSA-N 495.561 3.154 0 40 JGAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc3c(ccn3CCN3CCOCC3)c2)CC1=O 84144659 DKMUGPHSMNFDAW-OAQYLSRUSA-N 476.577 3.282 0 40 JGAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100877321 BSFVOERALJXLNR-FUHWJXTLSA-N 456.296 3.055 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@H]43)n2)cc1OC 101262539 YQTWGCMFIGPEKT-YADHBBJMSA-N 488.504 3.126 0 40 JGAB CC(C)C[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O 106362148 MTOTXNDDEBPXOP-OHNKSHQASA-N 497.585 3.133 0 40 JGAB biogenic COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCCOC(C)C)cc1 217487830 BAMGQPXSKXHWGW-UHFFFAOYSA-N 450.557 3.141 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222914320 QESMOJZHZKNSSA-HSZRJFAPSA-N 473.639 3.136 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224021890 SLKHOJDLADKWFO-ZRBLBEILSA-N 483.609 3.060 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1 224542354 ZKQVLIOONFEHEV-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224968396 POFXPLUBUIKRPE-UHFFFAOYSA-N 478.596 3.402 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 225150526 SSMSLKDQMYMBAE-UHFFFAOYSA-N 475.386 3.043 0 40 JGAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCOCC4)n3)CCOCC2)cc1 226002310 VQDIHIJVOIAWAX-UHFFFAOYSA-N 465.982 3.141 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)cc1C 226080812 LFTWGXUQPPMTHS-UHFFFAOYSA-N 499.633 3.208 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)OCC(=O)c1ccc(OCc2ccccc2)cc1 226847207 SROITKSJVCPXIX-PGFVUPFDSA-N 471.509 3.045 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260909239 FQULJJLEXLFZEK-JTSKRJEESA-N 495.592 3.453 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408643260 QXBIUYJSMAADQW-NXBKFZNKSA-N 470.525 3.261 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@H]1c1cccs1 408768437 JCXIHYNTXOVAIV-LVSKKATPSA-N 454.573 3.259 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(Cl)c4)c(=O)n32)cc1OCC 408932946 FXTBAVWAJYIJDG-ZAAFRKLLSA-N 498.988 3.469 0 40 JGAB COc1cccc(N2CC[C@H](NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)C2)c1 590527544 INAHUUPHMOPRKP-PXNSSMCTSA-N 492.576 3.298 0 40 JGAB CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc(N)cc(F)c3s2)CC1 653779572 BPIQMMZHTSPWSP-KRWDZBQOSA-N 458.592 3.387 0 40 JGAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccccc1 3290513 ZVBQKIJJCRJGPY-VWLOTQADSA-N 463.603 3.466 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 3336136 XILMJEABFOVYTB-UHFFFAOYSA-N 465.366 3.155 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2Cc2ccco2)cc1 3450206 VETKTEBCEJICPQ-UHFFFAOYSA-N 493.545 3.337 0 40 JGAB CC(C)C[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6190447 SWUYAJBWYQZSMM-CQSZACIVSA-N 466.007 3.454 0 40 JGAB COc1ccc([C@H]2[C@@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1 8969306 QNWBJJHDGCDUMK-YTFSRNRJSA-N 474.513 3.498 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N([C@@H]3CCC[C@H](C)[C@H]3C)C2=O)c(OC)c1OC 9281123 GGNQMPXERRPSBP-GLNMDAJUSA-N 487.475 3.282 0 40 JGAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cs1 9442020 KRPZHUJVBOHBFJ-UHFFFAOYSA-N 486.619 3.439 0 40 JGAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cs1 9496156 RCWPBCQSCWIZEJ-UHFFFAOYSA-N 473.576 3.304 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1OC 9569569 RNCKAAJYEBGNEK-UHFFFAOYSA-N 462.528 3.135 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)N1CCCC1 9668038 MXXDLHUSWLCALD-UHFFFAOYSA-N 478.014 3.404 0 40 JGAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1Cl 9674766 MXDNMLYEINSIHV-IRXDYDNUSA-N 492.717 3.043 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1 9712362 CDWSHTIYNLVRAA-JOCHJYFZSA-N 487.622 3.055 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9740542 UAPYKXKPYUTFDM-UHFFFAOYSA-N 498.026 3.161 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(I)cc3)n2)cc1 9844386 YUBXSDLIUCWJRD-UHFFFAOYSA-N 489.313 3.344 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SC(F)F)CC4)ncnc32)c1 9851163 AMVCSKBPLRKDSY-UHFFFAOYSA-N 497.531 3.496 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(Cl)c(Cl)c1 10259819 QPXNJNNZXZOXSV-UHFFFAOYSA-N 450.369 3.398 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1 11134187 QJXYTPXZADOMCT-MRXNPFEDSA-N 476.551 3.062 0 40 JGAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12795215 HNLPVPHLDMENKW-DNBYOKIBSA-N 466.047 3.120 0 40 JGAB COc1cc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)ccc1OCC(N)=O 12994353 AAKHVMMIPCLUOU-IUYMFKLXSA-N 452.507 3.098 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 13856931 LGVWVZTXOVQXJP-SIGNIYTHSA-N 458.514 3.489 0 40 JGAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)s2)CC1=O 13942582 DIACBNWAGFBOGH-KRWDZBQOSA-N 484.603 3.424 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 14120351 PRSDTGXUTUGXKH-DOMZBBRYSA-N 457.618 3.446 0 40 JGAB COCCCN(Cc1cccc(C(F)(F)F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14236351 JPOZEPRVJRBRMI-UHFFFAOYSA-N 462.472 3.229 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nnc(-c4ccccc4)o3)CC2)cc1C 14245256 OHHFPCKZFVFOFU-UHFFFAOYSA-N 455.536 3.498 0 40 JGAB C/C=C/c1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(OC)c1 14351472 SWLTWLFXBPEOTR-ONEGZZNKSA-N 480.970 3.420 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15608935 XCIYTKRWFLJPLG-INIZCTEOSA-N 461.559 3.393 0 40 JGAB COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(F)c2)CC1 15672665 HTOXGMVJVDWWDR-AWRGLXIESA-N 481.616 3.488 0 40 JGAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2nc3c(C)cccc3c(=O)[nH]2)c1 16254291 KZTAAERXODFLBO-UHFFFAOYSA-N 498.605 3.219 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 16523941 ACZJGEGJRYEMPX-HNNXBMFYSA-N 483.512 3.242 0 40 JGAB COC(=O)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16713671 JHVOTNGQXWRDOH-YWFITGJYSA-N 482.583 3.035 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1Br 17063574 ZHSXLYQJGWECDR-UHFFFAOYSA-N 497.411 3.230 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2)C[C@@H](C)O1 17247318 DELJYGAETZHOMD-OKILXGFUSA-N 489.575 3.118 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)C(=O)NCCC1=CCCCC1 17766776 DUWQKWORDJKZBD-INIZCTEOSA-N 484.565 3.304 0 40 JGAB Cc1nc(-c2cccc(NC(=O)COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2)cs1 18767836 WEDPJHRPPQQFHY-UHFFFAOYSA-N 465.940 3.215 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC 19084832 SISOYOIFXLDGMB-QHCPKHFHSA-N 474.565 3.435 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)o2)c1 20787965 AONUTTDQAAWBOA-HZPDHXFCSA-N 466.629 3.364 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1CC(F)(F)F 20936459 KODYXPINPCDJNI-MEDUHNTESA-N 462.881 3.333 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 21093971 IHEPWUJZGPPYLR-CQSZACIVSA-N 461.312 3.383 0 40 JGAB CCc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)cnc32)cc1 21364100 OGMULAKIIZTJLA-UHFFFAOYSA-N 458.478 3.260 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 23845041 AFDTVVJDJXUCAY-JXMROGBWSA-N 453.608 3.251 0 40 JGAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(OC)c1OC 24133047 KREFXXMYQMQNCT-UHFFFAOYSA-N 497.636 3.474 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 28693745 MVVDAUHYUCBODV-IRLDBZIGSA-N 450.938 3.141 0 40 JGAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 30476426 ZIJUMUOBKFXYOH-UHFFFAOYSA-N 462.531 3.332 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)c3nnc(-c4ccccc4)o3)c2)C[C@@H](C)O1 32739599 IMQIKXNGLOLWLF-IXDOHACOSA-N 471.535 3.453 0 40 JGAB CCOCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 33696012 XPAKGNFJBKQRSO-UHFFFAOYSA-N 454.976 3.082 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@@H](C)C(=O)O 34849039 HXDGKAFGWBZILB-LWHXSLQUSA-N 492.868 3.063 0 40 JGAB COc1cc(OC)cc(N(C(=O)Cn2nnc3ccccc32)C(C)(C)C(=O)NC2CCCC2)c1 35315055 ZVIRNSSKLICVPB-UHFFFAOYSA-N 465.554 3.319 0 40 JGAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)sc2n1 35338714 XLMRZLAEPBIWEC-UHFFFAOYSA-N 465.623 3.474 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)c1cccnc1 40051436 PDKVOWLDALABKS-CQSZACIVSA-N 457.474 3.258 0 40 JGAB COc1ccc(-c2ccc(=O)n(Cc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)cc1 49421756 BKLIOZCPOCFLPS-UHFFFAOYSA-N 450.451 3.043 0 40 JGAB CSc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)c1 49551660 GGERPLWUFJGNGY-QGZVFWFLSA-N 450.520 3.215 0 40 JGAB COc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)c(OC)c1 56949815 SPLSNKPJKCACKQ-UHFFFAOYSA-N 497.523 3.136 0 40 JGAB Cc1ccc(NS(=O)(=O)[C@@H]2CCCC[C@H]2O)cc1S(=O)(=O)Nc1ccccc1Cl 58330777 DPEHCPJKJWMOHR-QZTJIDSGSA-N 458.989 3.494 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCC(NC(=O)OC(C)(C)C)CC2)nc1N 67336245 PHJKEDVXCDLGDF-UHFFFAOYSA-N 498.005 3.047 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 72191520 UDWXJZHLNOIRLJ-OAHLLOKOSA-N 497.577 3.156 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 101257089 UQTRMPYBHWCOTJ-MSZDEVHKSA-N 473.916 3.213 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21)Nc1ccc(Cl)cc1 102001755 FTNVGMBCGGIQIS-HOTGVXAUSA-N 462.691 3.034 0 40 JGAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCCCCOc1ccc(OCc2ccccc2)cc1 102934716 FKCRJBMAPXFBBB-DNQXCXABSA-N 462.546 3.492 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 140480141 DBXAJPMNDJKVCD-PZHBDVNGSA-N 466.534 3.336 0 40 JGAB CCOC(=O)[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218226589 HUHCKIPGDXKJLU-WSTZPKSXSA-N 452.370 3.205 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222768243 WIFFQXALBSDNGO-KRWDZBQOSA-N 495.592 3.371 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 222923278 JNWUXNMLROUMAL-DEOSSOPVSA-N 487.666 3.390 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1 222978160 OMAHPWYFEWHCOX-CQSZACIVSA-N 484.309 3.363 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1 223242208 XWCPSTJNIVLUCZ-DEOSSOPVSA-N 496.991 3.476 0 40 JGAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223718902 ZBHAHWIUZTVSAA-JWQCQUIFSA-N 499.681 3.148 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224066921 WAVOMPGPNQLQAO-GOSISDBHSA-N 480.030 3.010 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224103355 POGBYZKTHFFMTB-NRFANRHFSA-N 485.650 3.134 0 40 JGAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C)c1Cl 224314047 YNWJSJAZMDCTRK-UHFFFAOYSA-N 466.987 3.315 0 40 JGAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(Br)cc1)S(C)(=O)=O 224678699 LCNFRRZCQIOSHR-UHFFFAOYSA-N 469.401 3.499 0 40 JGAB CCOc1ccc(C(=O)N[C@H](C)COC)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224840019 LLLZGPVMAGGYEJ-OAHLLOKOSA-N 454.976 3.324 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 225185279 VICBJPQLIUMLFJ-OAQYLSRUSA-N 479.602 3.354 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225451407 XXNXDUCQSMFKEU-FCHUYYIVSA-N 487.666 3.462 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1 226076881 DOJTWDHBWDDSGA-LJQANCHMSA-N 485.635 3.089 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccccc21 260841183 KFDSWOHBOJZUHA-QGZVFWFLSA-N 476.605 3.386 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260887817 CQXROGJEQPOWJD-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260953247 ZOWCIUKETXQXFS-BEFAXECRSA-N 487.043 3.474 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408586981 AQFPPDIPHCGEBW-IBGZPJMESA-N 459.612 3.108 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 408590989 IHYBRXJZGUXSFB-UHFFFAOYSA-N 485.650 3.370 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408648569 YPAWGLGYCPGVQK-LTSYSURUSA-N 474.488 3.404 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O 408651324 CECNRCKNGPUHDV-OBQXAIPUSA-N 498.535 3.211 0 40 JGAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408660628 UWCDJSYLIZCDBI-FQEVSTJZSA-N 487.512 3.463 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O)N1CCOCC1 409122889 CFCUQUJYNWGGPQ-SFQUDFHCSA-N 476.352 3.135 0 40 JGAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cc(F)cc(F)c2)CCO1)N1CCOCC1 585283486 FNHKOYXECRJTLE-DEOSSOPVSA-N 494.922 3.157 0 40 JGAB COC(=O)C[C@@H](c1cccc(Br)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419357 DOGUZERFSYFWOM-KRWDZBQOSA-N 460.328 3.286 0 40 JGAB Cc1nc2ccccn2c1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556337 RPLUVGJDLTWVSY-FIPFOOKPSA-N 481.556 3.075 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccccn3)CCOc3ccccc3C(=O)N[C@H]2C1 2037978247 KTICIPNFXLJTOB-QPPBQGQZSA-N 450.583 3.113 0 40 JGAB COc1ccc(C=O)cc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 798865 UGKCBGRSXUPTSO-UHFFFAOYSA-N 484.965 3.249 0 40 JGAB Cc1ccc(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1 866134 HQYOPJFKNDIYGM-UHFFFAOYSA-N 492.557 3.277 0 40 JGAB CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23 1052742 FIRPJTOEHORZIO-LJQANCHMSA-N 463.515 3.275 0 40 JGAB O=C(c1ccco1)N1CCN([C@H](c2cccs2)c2nnnn2Cc2ccc(F)cc2)CC1 1327836 FRRYRGWWSCLMGT-HXUWFJFHSA-N 452.515 3.062 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2)c(OC)c1 1339570 VHAXNYQSGPMUID-UHFFFAOYSA-N 476.468 3.387 0 40 JGAB Cc1c(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2130027 MXGSVROLGUVQLK-JOCHJYFZSA-N 490.512 3.358 0 40 JGAB biogenic COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2373794 SNGXPDGAYOIBKI-UHFFFAOYSA-N 478.577 3.088 0 40 JGAB COc1cccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c2cc(C)cc(C)c2)c1 2692690 MJAGTELZXADAAH-WOJBJXKFSA-N 459.593 3.026 0 40 JGAB CC(C)(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 3578003 JITOUQBPLZBXFY-UHFFFAOYSA-N 462.543 3.109 0 40 JGAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccnc(Cl)c3)nc1[C@H]2CC(=O)O 4222389 RXLUNYODDOORKT-DPNDITPXSA-N 479.986 3.334 0 40 JGAB biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1 8397841 MLVPVSVMJVSXLX-WPNIOXTASA-N 469.360 3.171 0 40 JGAB Cc1c(O[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)ccc2c3c(c(=O)oc12)CCC3 8878210 JSYZERWPNWZGEH-KSZLIROESA-N 460.530 3.165 0 40 JGAB biogenic C[C@]12C(=O)N(c3cccc(C(=O)NC[C@H]4CCCO4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 8918464 GKMDVMVXSOLSCD-DWXRJYCRSA-N 458.518 3.317 0 40 JGAB biogenic Cn1[nH]c(-c2ccc(Cl)cc2)c/c1=N\C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 8918742 FOMYFZHWLOSRBP-WEMUOSSPSA-N 495.967 3.180 0 40 JGAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NC[C@@H]2CCCO2)cc1 9236517 IJEUFJKGGSQKPC-SLFFLAALSA-N 451.552 3.008 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3S(=O)(=O)N(C)C3CCCCC3)nc2n1 9316657 QQXVRBAWAJKYIS-UHFFFAOYSA-N 488.639 3.425 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1 9411509 OADWCRWTZZCFTL-UHFFFAOYSA-N 481.603 3.412 0 40 JGAB COc1cccc(NC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)c1 9463186 SUZFUSRPRBGPKS-QHCPKHFHSA-N 487.622 3.184 0 40 JGAB CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccc(-c2ccc(Br)cc2)o1 9594576 OEUYKLBDVWPYAS-UHFFFAOYSA-N 478.368 3.427 0 40 JGAB CC(C)(C)NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1-c1ccccc1 9668999 LPBWVHOXGJUSNO-UHFFFAOYSA-N 455.559 3.386 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)c(C)c1 9708507 AMQOGKKPLBHTSW-UHFFFAOYSA-N 496.626 3.261 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1 9716378 AIMDHDATOULWLB-UHFFFAOYSA-N 457.534 3.470 0 40 JGAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCCC2 9747124 OVFQLUYLZRBNOB-UHFFFAOYSA-N 450.555 3.473 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)cc1 9973730 JRNLWXYCQIQWPY-SFHVURJKSA-N 460.552 3.220 0 40 JGAB CSc1nnc(-c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)o1 10434383 DYKQDMNBMWCFAE-UHFFFAOYSA-N 494.982 3.385 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 11612784 PZIVPXLGDWVGQQ-FQEVSTJZSA-N 498.605 3.065 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)sc2c1CCCC2 11914426 ZTQQRPXQTVZGOG-KRWDZBQOSA-N 496.564 3.473 0 40 JGAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341935 TWNRAMALLYCRDD-MRXNPFEDSA-N 464.389 3.075 0 40 JGAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12559616 DJROIQFPJKIXIN-UHFFFAOYSA-N 482.459 3.381 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12590267 JCKJDVLNFXPLIE-UHFFFAOYSA-N 487.486 3.199 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC[C@@H](C)C1 12713606 BFGLMQOTXGGJHX-QVKFZJNVSA-N 452.559 3.252 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(I)cc1 12782082 UABQOWSVWVDGTQ-CQSZACIVSA-N 464.350 3.294 0 40 JGAB COC(=O)c1cnc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)s1 12914129 JVCFSDCYWHIWSW-XMMPIXPASA-N 476.514 3.048 0 40 JGAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cn2ncsc2=S)CC1 12924542 CAARHOWPJDEHKF-UHFFFAOYSA-N 469.839 3.054 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1 12931029 WUAMZBOKHSJBAL-VAWYXSNFSA-N 480.609 3.197 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2NC1=O 13113382 OXKAFXDLIFRDJI-KRWDZBQOSA-N 465.531 3.236 0 40 JGAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 13117790 FIRHJXADDUIHLY-CABCVRRESA-N 454.577 3.130 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1 13163382 GFSZKENRMQXLSS-UHFFFAOYSA-N 450.520 3.354 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13678947 WJBVSCAYRSGIMV-XMMPIXPASA-N 466.559 3.152 0 40 JGAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 13691408 GJCDDOKWYWMUGZ-UHFFFAOYSA-N 492.497 3.217 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4onc(C)c34)CC2)c(C)c1 14226872 PBWMYJYQZICZML-UHFFFAOYSA-N 454.552 3.172 0 40 JGAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccccc2N2CCOCC2)cc1OC 15360332 PBKZUXCMPKIVIF-UHFFFAOYSA-N 485.400 3.124 0 40 JGAB COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 20719067 YTYIXPFFHOPELC-JOCHJYFZSA-N 469.538 3.146 0 40 JGAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3C2=O)cc1 20837601 PLZWEMTUERXYCL-IYBDPMFKSA-N 477.517 3.392 0 40 JGAB COc1ccc(CN(C(=O)c2cc(-c3cccs3)on2)[C@H]2CCS(=O)(=O)C2)cc1OC 21524173 ZHPVUNDXAFOXDG-HNNXBMFYSA-N 462.549 3.250 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cncn2)cc1 23982460 APJXCPIETNJRGJ-QLXKLKPCSA-N 468.517 3.065 0 40 JGAB COc1ccc(C)cc1CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 23990012 XFMQIZCPRRMIEO-QHCPKHFHSA-N 461.562 3.282 0 40 JGAB CCOc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCOCC1 24208128 HMWMGAVQGZMLBI-UHFFFAOYSA-N 458.580 3.166 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NCc3ccc(-c4nc5ccccc5s4)o3)nc2)CC1 24528361 WJDCRSOQOWXPNE-UHFFFAOYSA-N 469.592 3.500 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2ccc(OC)c(NC(C)=O)c2)ccc1C 25047031 RNGVXGRNBUAOED-UHFFFAOYSA-N 462.572 3.043 0 40 JGAB COc1cc(NC(=O)COc2cccc(NC(=O)c3ccco3)c2)c(C(=O)N(C)C)cc1OC 25222486 UHPUSBLGXYLLCI-UHFFFAOYSA-N 467.478 3.268 0 40 JGAB CCN1CCC(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 25878013 SVUGOEWNLLGAAB-UHFFFAOYSA-N 466.003 3.144 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)NC(C)C 26112408 OAPJCOCTDWLPSG-UHFFFAOYSA-N 485.528 3.363 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)cc2NC1=O 27019542 BIINQLQGFLHHIH-SECBINFHSA-N 470.334 3.406 0 40 JGAB CN(CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(C(F)(F)F)cc1 27351678 URPYEHRXUGWHRN-UHFFFAOYSA-N 458.502 3.237 0 40 JGAB CCOC(=O)C(C(=O)OCC)[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 31659650 DPKRCRZGVNIZLZ-HSZRJFAPSA-N 454.523 3.021 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)c2)C1 32835910 JAQLOJSWUYZYCY-GASCZTMLSA-N 495.527 3.345 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCCn2ccc3ccccc32)CC1 33028388 PSXXCHQZCQOYKB-UHFFFAOYSA-N 483.590 3.035 0 40 JGAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C)nnc12 33292064 NOCCFWGIHLZCGT-KRWDZBQOSA-N 492.605 3.388 0 40 JGAB Cc1ccccc1NC(=O)CSc1nnc2n(CCC(=O)NCC(C)C)c(=O)c3ccccc3n12 33292103 ZVVOQMIZLKBFQK-UHFFFAOYSA-N 492.605 3.246 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 33713373 ALYYTAFPGIKLIN-UHFFFAOYSA-N 459.959 3.180 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 33771696 LEWRSXRAMPYHPH-UHFFFAOYSA-N 451.548 3.458 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1C 35605944 XSAWMTHPVDUSMH-LQBOVUBWSA-N 464.628 3.331 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 36329941 JUKUWXALWBYPSU-RXVVDRJESA-N 477.652 3.115 0 40 JGAB O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1nc(-c2ccc(F)c(Br)c2)no1 38486657 CAJSGUOHNYMYJI-UHFFFAOYSA-N 482.273 3.036 0 40 JGAB O=C(NCc1cccnc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 44165849 LIMYHKQTXHJOTA-UHFFFAOYSA-N 477.011 3.237 0 40 JGAB Cc1ccc(C)c(-c2cc3c(=O)n(CC(=O)NCc4cccc(Br)c4)ncn3n2)c1 51317117 ZKAKRHNFDYBFGI-UHFFFAOYSA-N 466.339 3.254 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1 57058836 ZJCCVOODPQIQOB-UHFFFAOYSA-N 454.502 3.253 0 40 JGAB COc1ccc(C(=O)N2CCCC[C@H]2CNC(=O)OC(C)(C)C)cc1S(=O)(=O)NC1CCCC1 62595186 FVZYQARSTZKGIM-IBGZPJMESA-N 495.642 3.436 0 40 JGAB CCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337251 PABBBTVWFNPAJT-UHFFFAOYSA-N 494.061 3.472 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1Cl 138542955 LFOSYLXFPUFEPG-LLVKDONJSA-N 484.723 3.322 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224281324 LLZRRPDERPLEGW-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224284203 RXNQEHDBOPDVJI-FQEVSTJZSA-N 483.993 3.189 0 40 JGAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224362597 QFAPCRODYIPBCX-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224698267 WERBPKMCHKFQQH-UHFFFAOYSA-N 454.976 3.480 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225144450 KXABIESGVQCPGE-OAQYLSRUSA-N 477.602 3.234 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225503377 VHVKKEYUSOQSOD-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C4CCCCC4)S(C)(=O)=O)cc32)cc1 226040688 GWLMVQMNVUYVBS-UHFFFAOYSA-N 485.606 3.431 0 40 JGAB C[C@@]1(C(=O)N2CCOC[C@]3(C2)CN(c2ccccc2)C(=O)O3)CC(c2ccccc2Cl)=NO1 257341123 ZIWYQAGGBDIUMY-ZEQRLZLVSA-N 469.925 3.478 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)cc1 257344602 ZXYUGPQJVOVWBJ-AREMUKBSSA-N 486.634 3.348 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260744109 NQWACHHIGDNIPK-GOSISDBHSA-N 480.030 3.356 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260776201 JLVZQJIZSOCEJM-LJQANCHMSA-N 489.613 3.376 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC 408586596 PDFMXCPXLBEHLG-UHFFFAOYSA-N 451.520 3.304 0 40 JGAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408590422 HEPSVMLUJSDBIU-OAHLLOKOSA-N 452.960 3.011 0 40 JGAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc(C(=O)OC)c1 408701863 HKOBDVFLMLZOLR-UHFFFAOYSA-N 488.562 3.241 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)cc1 409120473 VXJDSOFNXCZTTR-YBFXNURJSA-N 486.502 3.232 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 409128877 LDJCPSZMHDHMLZ-UHFFFAOYSA-N 458.321 3.313 0 40 JGAB O=C1CC[C@H](C(=O)N2CCN([C@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)n2cccc21 557247816 WJDPEGOIAAOWPA-RSXGOPAZSA-N 470.573 3.208 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)cc1C 575423824 RHOMWTJPGFSDTG-UIOOFZCWSA-N 498.670 3.450 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3nc4c(s3)CCC4)[C@@H]21 604419411 MOGLJXPEMAXVAP-JOCHJYFZSA-N 490.541 3.403 0 40 JGAB CCCn1nccc1C(=O)N1CCN(C(C)C)CCCN(C(=O)COC)c2ccccc2C1 643554356 HGKDTMCKSVGTDF-UHFFFAOYSA-N 455.603 3.029 0 40 JGAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cccn3)C[C@H]2Oc2ccccc2C1=O 643582196 OBJZCQGPGRGKGZ-DNQXCXABSA-N 468.598 3.374 0 40 JGAB COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@@H]32 1772592035 XNTNCSKBTFROEZ-RGGSMECNSA-N 472.534 3.037 0 40 JGAB Cc1cc(Nc2ncc(C)s2)nc(CC2CCN(Cc3cnc(N4CCOCC4)nc3)CC2)n1 2037835032 SDYJRSRQUQKTDT-UHFFFAOYSA-N 480.642 3.375 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 913992 SZZLQCGDZDTIFJ-NRFANRHFSA-N 454.548 3.409 0 40 JGAB O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2145532 SDFDJNSQTCCFRD-HKFHSAMXSA-N 458.381 3.144 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2314123 YEOGNTRCDZYZBO-RRFJBIMHSA-N 468.941 3.216 0 40 JGAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 2407020 CQIWASINIGOKLO-VWLOTQADSA-N 484.508 3.454 0 40 JGAB CCOCCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2621715 VFWMIUBEHZXKGD-UHFFFAOYSA-N 454.976 3.395 0 40 JGAB Cc1c(NC(=O)COC(=O)CCc2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 3239885 SDCUGZKTWKLOEW-UHFFFAOYSA-N 450.520 3.209 0 40 JGAB CC(C)(C)c1nnc2sc(SCc3cc(=O)n4c(n3)sc3ccccc34)nn2c1=O 3426809 YREUHSMRECINPY-UHFFFAOYSA-N 456.578 3.358 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 4093237 RTWIGDSKZRVAPH-NRFANRHFSA-N 452.536 3.299 0 40 JGAB COC(=O)c1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 4112444 NWQZSXJTPDQDFV-LRYHZEFKSA-N 462.539 3.196 0 40 JGAB O=C(c1cncnc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(OC(F)(F)F)cc3)c(=O)n1C2 5415145 CZVPGPORRKWNTO-GOEBONIOSA-N 456.424 3.463 0 40 JGAB biogenic,in-vitro CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NC[C@@H]2CCCO2)s1 8912451 AGTGJBHXOVFZGA-LBPRGKRZSA-N 450.991 3.014 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8915546 FLTJYSLWADXJLU-JFSUZCLRSA-N 488.565 3.250 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)C(=O)[C@]31C 8951817 FBNICBOQSVVXBF-BUZWEBDQSA-N 452.555 3.295 0 40 JGAB biogenic COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 8968185 JSZHGYCKGYMLMF-LJQANCHMSA-N 485.580 3.398 0 40 JGAB O=C(CNC(=O)c1ccccc1F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9220037 JGWIWMGDJADDPM-UHFFFAOYSA-N 499.520 3.156 0 40 JGAB CC(C)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9255293 VHFWCNRSNXRINW-UHFFFAOYSA-N 478.636 3.184 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2cn(C)c3ccccc23)cc1 9429906 DALISEAALUTNJJ-RUZDIDTESA-N 470.529 3.326 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc5c(c4)NC(=O)CO5)cc3C2=O)c1 9508760 NPAWWGUELIXTDI-UHFFFAOYSA-N 484.464 3.475 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)c2ccccc2F)C(C)C)c1 9509060 WNOOMEPLDHSSRW-QFIPXVFZSA-N 492.569 3.037 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)CC1 9593223 GTYGDNKABYFMCX-UHFFFAOYSA-N 455.536 3.013 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(Br)ccc2Cl)cc1 9727775 QXKDIGWZDZBSRS-UHFFFAOYSA-N 475.748 3.148 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc(C3CC3)n(-c3ccccc3)n1)n2CC 9731572 VEIVYPWHKYKBIW-UHFFFAOYSA-N 465.583 3.457 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1F 9747655 DNBQGKUHLQFLDN-MRXNPFEDSA-N 485.940 3.306 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)c1 9749181 KUGVQVGPDROPKJ-FQEVSTJZSA-N 461.559 3.131 0 40 JGAB CC(=O)NCCCc1ccc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1 9779625 RNIXOWWGTKEUOX-DEOSSOPVSA-N 452.532 3.110 0 40 JGAB COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c(OC)c1OC 9805952 DTHLKDSIQRMYIN-UHFFFAOYSA-N 471.573 3.412 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(OC)c(Cl)c3)=C2C(=O)OC)cc1 10273584 IPYMMZPAYYPTTG-HXUWFJFHSA-N 494.953 3.002 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)Nc1ccc(N2CCOCC2)cc1 12539715 VVJQCRDZICPHGZ-NRFANRHFSA-N 486.642 3.015 0 40 JGAB CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1OCC 12853007 JQXURAGBRWHPHO-OALUTQOASA-N 490.622 3.254 0 40 JGAB Cc1cc(Br)ccc1SCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12898795 TVIQMCFPYPGIEL-UHFFFAOYSA-N 499.452 3.187 0 40 JGAB COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)N1CCCC1 12979558 ZOYAQHKUSFKWRX-UHFFFAOYSA-N 461.471 3.026 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c4ccc(Br)cc34)CC2)cc1 13009819 XGWJKFBBSVYXRN-UHFFFAOYSA-N 490.379 3.280 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)NC(=O)N[C@H]1C 13114889 HVRUVZLFEDTBFC-HNNXBMFYSA-N 480.546 3.335 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506682 FSTJGZKNKUELEL-QHCPKHFHSA-N 465.506 3.444 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14162832 OPPDPDQYDSLMLM-CQSZACIVSA-N 496.618 3.378 0 40 JGAB CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)OCC)c1C 14195076 WGQZNTZLWKTCIR-UHFFFAOYSA-N 477.558 3.310 0 40 JGAB CSCC[C@H](C(=O)NCC(=O)Nc1cccc(Cl)c1C)N1C(=O)c2ccccc2C1=O 14244095 RBISUJRPVKMDAC-GOSISDBHSA-N 459.955 3.121 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 15757827 LUIQSOQNUPDETB-UHFFFAOYSA-N 469.339 3.124 0 40 JGAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)ccc1Cl 20110865 GFCSGXIGLJFVOW-UHFFFAOYSA-N 482.942 3.430 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 20492615 ZEEAZWOQCJHJNB-UHFFFAOYSA-N 487.622 3.200 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n([C@@H](C)CCc2ccccc2)c1=O 20758009 GTPZVCBYYMPSOY-WNSKOXEYSA-N 460.534 3.161 0 40 JGAB biogenic Cc1cc(C)nc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)n1 22279063 BDSMHGXZOMLDJD-UHFFFAOYSA-N 456.593 3.197 0 40 JGAB O=S(=O)(c1cccc(CN2CCN(Cc3cccc4ccccc34)CC2)c1)N1CCOCC1 22798127 KZJUFFAUNYFPIT-UHFFFAOYSA-N 465.619 3.179 0 40 JGAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc(C(F)(F)F)c1 22909076 HLEBLZSMLYIMCK-UHFFFAOYSA-N 496.555 3.204 0 40 JGAB COc1ccc([C@H](NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c2ccccc2)cc1 22928403 AHIFHSKVZPEWBL-VDWGHMIBSA-N 492.664 3.023 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)[C@@H]1C 23587922 DZKJMWLDNYXTHX-BSXFFOKHSA-N 459.572 3.070 0 40 JGAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc(OC(F)F)cc4)C3=O)n2)cc1OC 23956807 FRDQOYOIKJFDEI-JOCHJYFZSA-N 474.420 3.322 0 40 JGAB Cc1ccc(NC(=O)c2csc(S(N)(=O)=O)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 24751032 GQZFVMGETBVHDZ-UHFFFAOYSA-N 485.996 3.410 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2 25278934 MZLUXLFLKXUHER-VBKZILBWSA-N 479.624 3.371 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)cc2NC1=O 27019536 BIINQLQGFLHHIH-VIFPVBQESA-N 470.334 3.406 0 40 JGAB CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1 31170692 RUPVGWGDLXPPAB-UHFFFAOYSA-N 489.575 3.047 0 40 JGAB Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(F)c(Br)c4)no3)cnc21 38486666 JRLZXIQIMLLUQI-UHFFFAOYSA-N 496.300 3.345 0 40 JGAB C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 40389051 KDWFSUSOMUFITL-RISCZKNCSA-N 465.432 3.112 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1ccccc1F 41089527 FAQFVIHSNAOCBN-UHFFFAOYSA-N 451.410 3.353 0 40 JGAB COc1cccc(-c2noc(Cn3c(=O)n(-c4cccc(F)c4)c(=O)c4sccc43)n2)c1 48987038 WJNRRUKEDCXNEN-UHFFFAOYSA-N 450.451 3.460 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1OC 51357842 WRSRJYLYBRNWIF-UHFFFAOYSA-N 463.465 3.007 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CCC(N)=O)N[C@]12C(=O)Nc1ccc(Cl)cc12 57140649 IWBUVSIFFQNRNE-IEROGBPDSA-N 477.348 3.032 0 40 JGAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)NCCc1ccc(Cl)cc1 57490534 WBGXBTYACJZQIP-UHFFFAOYSA-N 457.914 3.365 0 40 JGAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 62676921 REBKRXALLTXPBZ-UHFFFAOYSA-N 496.555 3.251 0 40 JGAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc23)cc1 64580784 PMMTVDSPRHFAHG-UHFFFAOYSA-N 473.920 3.460 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(C)=O)cc2)c1=O 67205592 OQHBCMWRAFFFNS-UHFFFAOYSA-N 463.515 3.123 0 40 JGAB Cc1cc(C(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)c2ccc(F)cc2n1 69947132 WQKRYGSZMYYRIC-UHFFFAOYSA-N 450.514 3.273 0 40 JGAB COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)[nH]n2)cc1OC 96116691 GYSWVFMFSQAAQU-HNNXBMFYSA-N 452.540 3.361 0 40 JGAB CN(C)C1CCN(C(=O)c2cn(-c3nc(CNc4ccc(F)cc4)c4ccccn34)cn2)CC1 96267085 HAXDPVYQRDRREX-UHFFFAOYSA-N 461.545 3.437 0 40 JGAB O=C(NCc1ccc(F)cc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 97133727 DYKASAQTKFVWSS-QMMLZNLJSA-N 474.554 3.235 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C[C@@H](C)O1 100815610 ZJTNMEFHDFXSRO-MUSQXNNCSA-N 480.011 3.432 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3C(=O)S/C(=C\c4ccc(F)cc4)C3=O)C2=O)cc1 100859895 VILRXZTVTAUANH-PBXDPIQXSA-N 468.462 3.371 0 40 JGAB Cc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@H]43)n2)cc1 101272646 XNNGHSYPGYGTBB-SJORKVTESA-N 467.283 3.301 0 40 JGAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)Nc1cccc(Cl)c1 101480785 IROSOZHWAJZKQI-CALCHBBNSA-N 463.987 3.180 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 101487283 BXQABVSSGKZFBS-SLFFLAALSA-N 457.596 3.223 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102086858 HMYWBRBJUJRDKB-KVCSVJHRSA-N 472.541 3.307 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCCN([C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 103914905 WTNOVTCSSXEDOL-RTBURBONSA-N 478.593 3.454 0 40 JGAB O=C(O[C@H]1[C@H]2OC[C@@H](O2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 104034791 PUALUCOESOGESO-HLGBLHBBSA-N 474.465 3.418 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222426507 MZGKCCUXFAGRRZ-JOCHJYFZSA-N 473.639 3.401 0 40 JGAB CCOC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 222600144 PMPJWKMGDCXIQM-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222887095 RHUKNXHHTUOPLY-HNNXBMFYSA-N 499.555 3.202 0 40 JGAB O=C(COc1cccc2ccccc12)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224314001 MYIYTEKQPIHIKI-UHFFFAOYSA-N 454.548 3.198 0 40 JGAB CCOc1ccc(CNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1OCC 225039575 CKBYASKEERZWLL-UHFFFAOYSA-N 452.548 3.486 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225081273 PLHKBOOOLZYUQP-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225274723 BEXGXAKGJNDLQO-TZMCWYRMSA-N 459.351 3.104 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230188 NAYVQKHVALSQQO-IDIXZGLXSA-N 478.545 3.318 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@@H]1c1cccs1 408874039 XVPKAYVPRDQXHB-JKALPCAWSA-N 453.589 3.498 0 40 JGAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OC)c(I)c2)C1=O 409010106 JNWWHBBBXMHWLJ-TVNQGELYSA-N 461.277 3.288 0 40 JGAB COc1ccc2ccc(OC)c(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)c2c1 409223556 GDILQYJPZBKWHQ-DEDYPNTBSA-N 461.474 3.397 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)NCc1ccccn1 514287325 CLOZPDZYWIOHOP-VJQMVFROSA-N 488.632 3.413 0 40 JGAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCN(CCOc2ccccc2)CC1 524734629 WWQAAIFVMPNYBI-MHZLTWQESA-N 496.567 3.025 0 40 JGAB Cc1ncc(C(=O)Nc2cn3ccnc3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1 584905655 GMRCLEMCHGYDSY-KRWDZBQOSA-N 475.597 3.216 0 40 JGAB in-vitro CC(C)CSc1nc2ccsc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889056858 AZBJYURRHYZYMD-INIZCTEOSA-N 456.593 3.325 0 40 JGAB CCOC(=O)c1cc(NC(=O)CSc2nnc(COc3ccccc3)n2N)ccc1Cl 687573 DDTRYMPWTUBWCC-UHFFFAOYSA-N 461.931 3.132 0 40 JGAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@H](c2ccncc2)n2ncnc2N1 944371 IWCJDPGHYJVYKS-INIZCTEOSA-N 458.263 3.205 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 993300 RFZNTLSYOOTCJW-INIZCTEOSA-N 474.307 3.405 0 40 JGAB CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(N)=O)n32)CS1 2350651 KTLKQSNHPJSZEZ-UHFFFAOYSA-N 457.606 3.240 0 40 JGAB CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1 2719812 OICVUCBJDHCLAH-UHFFFAOYSA-N 461.594 3.034 0 40 JGAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3222135 WUSNISAWHBQTLE-UHFFFAOYSA-N 482.591 3.412 0 40 JGAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3521912 DUYWAOUOHBBYOG-HNNXBMFYSA-N 467.547 3.335 0 40 JGAB COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)c1 6243454 UUVRFMFJIGIGME-PRWBYUBPSA-N 484.599 3.266 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8397756 BCSYZHYGRGOSIS-ZNQKWNQWSA-N 482.945 3.180 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8694163 RBHMUWGNHPLXFD-QHCPKHFHSA-N 491.569 3.091 0 40 JGAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N1CCC[C@@H]1C(N)=O 8740140 CUXPNYORHZGEGG-CXAGYDPISA-N 455.536 3.031 0 40 JGAB biogenic CC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1 8765447 FISKSXJNAZTZDP-UHFFFAOYSA-N 450.491 3.253 0 40 JGAB biogenic O=C(COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC[C@H]1CCCO1 8825507 YANKXCDYAFZJNT-LJQANCHMSA-N 480.439 3.175 0 40 JGAB CCOc1cc2c(cc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c3cccs3)C1)O[C@H](C)C2 8966373 XPGNRFOIVBZEHE-CVEARBPZSA-N 464.609 3.187 0 40 JGAB CCOc1ccccc1N1CCN(c2cnn(-c3nc4ccccc4n3C)c(=O)c2Cl)CC1 9130510 UFEJVWOXLJUEMV-UHFFFAOYSA-N 464.957 3.498 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 9258712 WGKQKTFQECJIMW-QGZVFWFLSA-N 474.517 3.487 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9391902 WPXYENLRXBEFHO-FNORWQNLSA-N 480.970 3.338 0 40 JGAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)n1 9431791 GOMOWWVTPDJJJC-CQSZACIVSA-N 486.015 3.089 0 40 JGAB Cc1ccc(Cl)cc1N1CCCn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C 9519192 IUBFWKGPBXLQMH-UHFFFAOYSA-N 493.951 3.144 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1ccc(-n2cncn2)cc1 9575437 KIMNUTSMCBMUKT-INIZCTEOSA-N 467.576 3.298 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9576453 VGRUZHFVZXJGJW-UHFFFAOYSA-N 482.046 3.379 0 40 JGAB Cc1cc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c(C)n1C[C@H]1COc2ccccc2O1 9884146 DETFAWCMQLYPKA-SFHVURJKSA-N 487.512 3.232 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1coc(-c2cccs2)n1 10871305 JPJQPRPLBRMNNF-OAHLLOKOSA-N 469.585 3.259 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(c5ccccc5)CC4)c(=O)c3s2)cc1 12517317 HDPALXZVZZAFSQ-UHFFFAOYSA-N 460.559 3.482 0 40 JGAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccnn2C(C)C)nnc1N1CCOCC1 12643797 SZOUXONTJHAYAL-QGZVFWFLSA-N 455.588 3.309 0 40 JGAB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12697422 ZWPHPXASLUETOD-QHCPKHFHSA-N 499.036 3.067 0 40 JGAB C[C@@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(-n2ccnc2)cc1 12728490 ZEBTXZFVOJTHTK-QGZVFWFLSA-N 453.506 3.105 0 40 JGAB CCOC(=O)C1=C(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1ccccc1 12733115 AUVKJZKWOAHLDZ-GBXCKJPGSA-N 463.534 3.466 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc4c5c(cccc35)CC4)CC2)cc1 12758829 FWPJBUPFHNTWLB-UHFFFAOYSA-N 477.586 3.480 0 40 JGAB C[C@H]1CN(CCNC(=O)[C@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)C[C@@H](C)O1 12807198 ADAHYFAXJWCJBE-BBWFWOEESA-N 486.663 3.499 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12813219 GVBUYYNNKNIGHM-OAHLLOKOSA-N 488.915 3.443 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12815787 VRERIJLJIMPZFT-UHFFFAOYSA-N 494.411 3.334 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC[C@H]2CCCO2)C(=O)[C@]31C 12866261 SWNXCHNBTBRCPM-CRYYWNKWSA-N 488.544 3.325 0 40 JGAB biogenic O=S(=O)(c1cccc(-c2nnc(SCCCOc3ccccc3)o2)c1)N1CCOCC1 13117238 AULAPRBAQDQRBE-UHFFFAOYSA-N 461.565 3.319 0 40 JGAB COCCCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C 13137927 ALQQOGMSZCVOBF-UHFFFAOYSA-N 454.980 3.050 0 40 JGAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1 13568101 QCATWCPSWRXCRA-MRXNPFEDSA-N 470.576 3.498 0 40 JGAB CC[C@@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712763 IJBUPPUTAPBOFP-KRWDZBQOSA-N 484.958 3.327 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 14105320 SRNIYIKJBODJCE-OAHLLOKOSA-N 480.384 3.447 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 14277008 COHQIENTTSKASX-UHFFFAOYSA-N 494.573 3.386 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccccn3)c12 16992951 ZSVNYKOQCYYIDX-LJQANCHMSA-N 461.547 3.091 0 40 JGAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c12 19822720 XLDZDXMMSOYATB-UHFFFAOYSA-N 464.635 3.088 0 40 JGAB COc1ccc([C@@H]2N=C3NCN(Cc4ccccn4)CN3c3nc4ccccc4n32)cc1OC 20101743 LBSIUBVGQHKSHL-HSZRJFAPSA-N 455.522 3.192 0 40 JGAB Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12 23126052 XBCILYZANCATNG-UHFFFAOYSA-N 465.941 3.112 0 40 JGAB CCOc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3N(C)C)[nH]c2c1 24752218 GSPZNFNGYHLFNQ-UHFFFAOYSA-N 477.612 3.009 0 40 JGAB Cc1ccc(N2C(=O)N(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)C(=O)[C@@H]2C)cc1 24766307 BWUSQDZHOAQFKM-HNNXBMFYSA-N 476.514 3.118 0 40 JGAB COc1ccc(-c2cc3ncn(C[C@H](O)COCc4ccc5c(c4)OCO5)c(=O)c3s2)cc1 25308204 RXJSXUGNCUYHHW-KRWDZBQOSA-N 466.515 3.440 0 40 JGAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32672091 DROKMJPBYNPSIO-HNNXBMFYSA-N 492.981 3.378 0 40 JGAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1 32899573 MYMRCCUOXSKFNP-LBPRGKRZSA-N 467.883 3.185 0 40 JGAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 32910118 LRSAMLUHEKLCPO-CVDCTZTESA-N 483.565 3.344 0 40 JGAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(Cc3ccccc3)CC1)c1ccccc12 56918664 HBXYNJCEUKHHFB-UHFFFAOYSA-N 484.585 3.433 0 40 JGAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)ccc1F 57494567 GIDPRSCRLRQQKL-UHFFFAOYSA-N 453.451 3.029 0 40 JGAB CCOc1ccc(CNC(=O)c2cnc(N3CCN(c4cccc(C)c4C)CC3)nc2N)cc1 67336616 FYPKYEQMKZPQKV-UHFFFAOYSA-N 460.582 3.331 0 40 JGAB COc1ccc2c(ccn2CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 72402675 RYRITYNBVAPQEK-UHFFFAOYSA-N 459.543 3.006 0 40 JGAB COc1ccc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2)OCO3)cc1 96336032 UQKGIHWOQHKEST-KNQAVFIVSA-N 451.431 3.226 0 40 JGAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)n2C 100853528 YLNLWJWRWJRLLW-PDNLVMNCSA-N 459.593 3.087 0 40 JGAB C[C@H]1[C@H](NC(=S)NC(=O)C[C@@H]2CC3C[C@@]45CC2C[C@@]4(C3)C5)C(=O)N(c2ccccc2)N1C 100928336 ONNUZTKLBFCWFK-DYJBZUCESA-N 452.624 3.234 0 40 JGAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC 108925590 ZSFUSPSTOFGYII-UHFFFAOYSA-N 487.969 3.399 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C43)[C@@H]2C1=O)Nc1ccc(Cl)cc1 170612642 SBGLIQTXHWBQOE-FGEQGPAOSA-N 487.990 3.227 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(Cl)c1 216337844 HWYSIRYCCNXMGZ-CYBMUJFWSA-N 482.942 3.081 0 40 JGAB COc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1I 222700265 SHRFQOXXFRYWEK-UHFFFAOYSA-N 487.359 3.327 0 40 JGAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 222950749 RFQZJVGCLWFIKJ-GFCCVEGCSA-N 482.971 3.198 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223051918 YQWDMAACQSICNK-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223533373 FZIGWUWKBLYKAS-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1I 223588438 GDUQDZMDPYAWPQ-UHFFFAOYSA-N 485.303 3.137 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224645659 FRKNWMTYUHDKTF-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224716157 PYWWLOLGWCGZJH-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(C)cc2)cc1 225165713 KOIZETDDQWIURV-UHFFFAOYSA-N 464.594 3.411 0 40 JGAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)c1ccccc1F 225258568 PMUCEEKNMFVHFE-HXUWFJFHSA-N 499.564 3.209 0 40 JGAB COc1cccc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)c1 257259301 KXSNDINJKWEIGB-UHFFFAOYSA-N 465.594 3.161 0 40 JGAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)n1 257285242 PGFVSWDZILNZIC-SFHVURJKSA-N 482.972 3.297 0 40 JGAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 257361242 OGQCTAMMMCLXTA-SHKNBQOVSA-N 471.557 3.378 0 40 JGAB CCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 321202655 XWCVUVHZSDDEAB-GFCCVEGCSA-N 489.251 3.190 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(C/C=C/c2ccccc2)CC1 408590074 GWQMPLXCLQCFRM-YKNILIKBSA-N 471.598 3.084 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)sc2c1CCC2 408615864 UABAXVUYOPINSY-UHFFFAOYSA-N 487.397 3.191 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408655570 HPBPVCWHIJIPQA-NQIIRXRSSA-N 466.534 3.417 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCCc1ccccc1 408713507 DGXDKPFFRCYVKA-UHFFFAOYSA-N 454.504 3.197 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1cccs1 408770380 WXNNOSTZNFAKRH-LVSKKATPSA-N 484.599 3.267 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)c1ccccc1)CC2=O)NC1CC1 958317896 XHLDGTJHZUPAOY-GOTSBHOMSA-N 487.600 3.411 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C)C(=O)NC3CCCCC3)n2)cc1 906468 JOCNDZWDIVKGSJ-KRWDZBQOSA-N 480.544 3.358 0 40 JGAB CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1 1247816 RKFDCRQVPMDCRD-JOCHJYFZSA-N 493.354 3.407 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccc(C)cc3)n2)cc1 1372822 KQHWMEUTBZYZTJ-UHFFFAOYSA-N 472.505 3.313 0 40 JGAB O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCO2 2363362 MJZBCKNFOKPKHF-INIZCTEOSA-N 479.320 3.126 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 3263279 MDOIWDGFTNOZGG-UHFFFAOYSA-N 494.504 3.121 0 40 JGAB aggregator O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 8754600 WFQTVASUGWRXTJ-UHFFFAOYSA-N 495.523 3.369 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1 8801782 JKWWMRSQPUBFHL-UHFFFAOYSA-N 456.973 3.254 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1/C=C/c1ccccc1 8818870 WIPLNKIBCNWDQN-IWZIUPKASA-N 460.555 3.472 0 40 JGAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1ccccc1N(C)S(C)(=O)=O 8982142 YQUHCGXXEDKMIM-UHFFFAOYSA-N 496.607 3.315 0 40 JGAB COc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 9095665 BTQNLJACAYBITI-SFHVURJKSA-N 471.579 3.107 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 9155067 HGFWFGZBKMQZGN-NDEPHWFRSA-N 495.539 3.282 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4C)C3)s2)cc1 9198894 ABLIJWLJYRTWQF-INIZCTEOSA-N 470.576 3.088 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCCSc2ccccc21 9253342 FLWWFABOSKMUPC-UHFFFAOYSA-N 474.604 3.388 0 40 JGAB CCN(C(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9501817 YHNMUFKINBWDFT-HOCLYGCPSA-N 473.624 3.278 0 40 JGAB Cn1c(=O)c2c(-c3ccc(Br)cc3)n3c(c2n(C)c1=O)[C@H](c1ccco1)OCC3 9530838 ZOPMGBZEVDBHOE-IBGZPJMESA-N 456.296 3.181 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCC[C@@H]2CCCC[C@H]21 9534539 PHLZIIRBNTZCNB-LEWJYISDSA-N 455.628 3.436 0 40 JGAB C[C@@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9603483 UYGGBLGGDVEMJT-IAGOWNOFSA-N 450.539 3.160 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 9641124 UYRQQVWXZMLAMC-UHFFFAOYSA-N 486.575 3.230 0 40 JGAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)c1 9714430 YIDLRNPMPIMCEL-UHFFFAOYSA-N 493.011 3.064 0 40 JGAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c1 9765575 CVCJOBQKMWABJO-UHFFFAOYSA-N 485.493 3.309 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9797521 ICIGTKPKXVSAJA-YOEHRIQHSA-N 454.577 3.429 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)C2=O)cc1 9948766 BIZYMKWJYXZAPI-QGZVFWFLSA-N 494.554 3.491 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 12508021 BFGOSSNHLZDLKY-QGZVFWFLSA-N 454.504 3.066 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1 12701472 ZNLSBLIIZBWVSE-OAHLLOKOSA-N 454.481 3.099 0 40 JGAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12727592 GGPHVDLCCLSCQH-XMMPIXPASA-N 456.498 3.042 0 40 JGAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1 12980236 DDBNKUJZJKVORC-SFHVURJKSA-N 456.033 3.221 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C3CCCC3)cc2)C1 13163820 PAPDBYKAQSERNH-IYBDPMFKSA-N 478.644 3.186 0 40 JGAB CC[C@H](c1nnnn1C(C)(C)C)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 13494610 GXULZQPIMGRFNQ-HSZRJFAPSA-N 481.645 3.254 0 40 JGAB CCn1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 13627898 LESGRKKCYHRCKF-HOTGVXAUSA-N 488.544 3.097 0 40 JGAB NS(=O)(=O)c1ccc(CCC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 14503252 YSCQFVNLVTWGRC-UHFFFAOYSA-N 474.586 3.495 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c(C)c1 15019703 WSNOLVWDELYYAU-UHFFFAOYSA-N 473.624 3.437 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3nc4c(s3)CCC4)ccc2Cl)C[C@@H](C)O1 15636872 XRWMVNQETPCLIR-TXEJJXNPSA-N 455.989 3.335 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2c[nH]c3ccccc23)c1 16045626 WEQYPZWKAZDWDU-SFHVURJKSA-N 495.630 3.462 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)c12 21441649 ZYNYEHKXTZPMLC-APWZRJJASA-N 496.589 3.185 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 22356010 YAKGZWINKGQZIF-IBGZPJMESA-N 484.647 3.130 0 40 JGAB CCc1ccc2nc(N(CCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)sc2c1 22998419 RAMYDMGRBZQIPT-NRFANRHFSA-N 453.564 3.364 0 40 JGAB O=C(c1ccc(N2CCOCC2)nc1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 24529144 BJTJZOQJJKXPKK-UHFFFAOYSA-N 498.649 3.113 0 40 JGAB CCCOc1c(Br)cc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1OC 25232091 RRLIOJRBHVHORB-UHFFFAOYSA-N 451.317 3.438 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\C=C\c4ccccc4OC)sc3nc2=O)cc1 26779371 WZGWNPGWEBQQEG-OQYRHYAISA-N 461.543 3.112 0 40 JGAB COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 26805504 MPAJPBFMEQNQSH-PGMHBOJBSA-N 472.501 3.496 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H]2CCCN(Cc3ccccc3)C2)C1=O 31566370 DEYJWVQZZAVUHW-CUBQBAPOSA-N 470.573 3.388 0 40 JGAB CCCNC(=O)[C@@H]1CN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2O1 32841573 PQTAUXQJADVWDZ-IBGZPJMESA-N 480.590 3.047 0 40 JGAB CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O 36368084 ZNZHLTOTLDWWGW-LGFOXYBMSA-N 490.641 3.271 0 40 JGAB biogenic Cc1nc(Nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc(-n2cccn2)n1 38670409 BLBBLYFEXSKNEK-UHFFFAOYSA-N 477.550 3.217 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc(=O)n(Cc2ccccc2)n1 58268441 KVTGLFOSHGJOSZ-LEWJYISDSA-N 452.555 3.296 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@@H](C)O)N[C@]12C(=O)Nc1ccc(Br)cc12 59487382 KLBBJKBCUHASHH-BASGCRPESA-N 494.773 3.256 0 40 JGAB biogenic CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(F)cc1 59600099 GPSOKDDQYISHKS-OFVJEAJMSA-N 485.540 3.470 0 40 JGAB CCN(C(=O)CN(Cc1ccsc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 65590523 JSCYEUKXBBAIIM-UHFFFAOYSA-N 489.601 3.288 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1ccccc1 66089666 VYWDFNAFGQDHLX-OAHLLOKOSA-N 468.487 3.020 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(F)c(Cl)c1 101166535 IJVBJITYFUUQGU-CVEARBPZSA-N 480.681 3.174 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 101590151 DZIALMJGWGUREU-ZGFBMJKBSA-N 479.492 3.362 0 40 JGAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1cc(C)nn1-c1ccccc1)(C3)C2 102335527 URXNQEMHUSSUDG-DLKVDTICSA-N 450.539 3.138 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F 108969154 NWQIZGNWKHMNNR-IGPHEUETSA-N 472.557 3.183 0 40 JGAB CCOC(=O)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 139468861 LLWXGXZAEDMFQL-YVLHZVERSA-N 459.321 3.161 0 40 JGAB Cc1ccc(S(=O)(=O)N2[C@H](C(=O)NCCc3ccccc3)C[C@@H]3C(=O)CCCC[C@@H]32)cc1 219774675 IRGKAVDYCKHXPP-VABKMULXSA-N 454.592 3.245 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222542512 CFMXIAGECSXNPO-XSEFMFLKSA-N 483.609 3.058 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1OC 222978371 UQNHXYDBKNLCIV-DEOSSOPVSA-N 482.558 3.019 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223235354 KCJZBQQRWQKZJG-FQEVSTJZSA-N 481.565 3.064 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223407742 MBJDMLIOTSZCPW-JOCHJYFZSA-N 489.638 3.138 0 40 JGAB CCc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224047993 FHZPYEQFOXLJGE-OAHLLOKOSA-N 454.976 3.261 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224151448 SQCRXNZJTOCZOZ-QHCPKHFHSA-N 473.639 3.321 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224385764 HZISBKUNWZPTER-QFIPXVFZSA-N 477.602 3.315 0 40 JGAB CCOc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OCC 224770185 HZXKNSGWOVNPMG-UHFFFAOYSA-N 492.594 3.118 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224861344 TWJLWVSTNIECDJ-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CC[C@@H]1CCCCN1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225440838 ZYXIIRUCNKUUAV-OAQYLSRUSA-N 465.660 3.183 0 40 JGAB COc1ccccc1-c1cccc(CC2(C(=O)NCCN3CCN(C)CC3)CCOCC2)c1 257244659 IMGOLTBMRJDHBH-UHFFFAOYSA-N 451.611 3.065 0 40 JGAB NC(=O)CCC(=O)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 257312041 UMEJWDUODIHTCS-GKPVTSGTSA-N 450.579 3.387 0 40 JGAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)c1ccccc1F 260903596 PMUCEEKNMFVHFE-FQEVSTJZSA-N 499.564 3.209 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCN(c2ccccc2)CC1 408559579 WDPTVXSTVJNJBE-UHFFFAOYSA-N 477.586 3.166 0 40 JGAB Cc1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408662748 PHSYRWJQINMDIT-NBAFEDJBSA-N 480.520 3.369 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)OC)C2=O)cc1 409108835 YEWVFQRYKMPJPW-XDHOZWIPSA-N 470.503 3.312 0 40 JGAB CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc3nc(N4C(=O)CCC4=O)sc3c2)C1 409129891 STSZFOWJBPZJSB-AWEZNQCLSA-N 457.556 3.062 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)cc1 409167576 IQWUYHYYBVAUMT-MBOZVWFJSA-N 473.643 3.248 0 40 JGAB O=C(NC1CC2(CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)C1)[C@@H]1CCCS1(=O)=O 585103215 NGRWQOVTEFYRHG-SFHVURJKSA-N 462.509 3.283 0 40 JGAB Cc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(CC2CCOCC2)C[C@@H]3c2ccccc2)cc1 585106888 KKTCVNJQLHHUCY-NAKRPHOHSA-N 462.590 3.188 0 40 JGAB COC(=O)C[C@@H](c1ccc(Br)cc1F)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419669 RHSYKZWEECAYEY-INIZCTEOSA-N 478.318 3.425 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2411456 YYSQXSAOQGTZRQ-DZGCQCFKSA-N 497.038 3.461 0 40 JGAB COCCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 2641339 WMHJKEYMEONVPF-UHFFFAOYSA-N 487.647 3.443 0 40 JGAB Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1 4035804 PGVCWSRMYVMWIK-UHFFFAOYSA-N 474.589 3.488 0 40 JGAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 4383511 VEBVMASZCZIREK-ZODMCCGTSA-N 480.561 3.340 0 40 JGAB CCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 6551081 BENQASPECLGWTR-QFIPXVFZSA-N 475.611 3.204 0 40 JGAB O=C(Cc1csc(NC(=O)c2cccs2)n1)NCC(=O)Nc1ccc(F)c(F)c1F 8707937 HEQMIZCMVULWQZ-UHFFFAOYSA-N 454.455 3.172 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1nnc(-c2cccs2)o1 8708113 LXZPZMWVXUUIFQ-SNVBAGLBSA-N 462.534 3.328 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8749202 BLRNLUMNWPKYPH-WIYYLYMNSA-N 463.575 3.163 0 40 JGAB COc1ccc(NC(=O)CC[C@@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 8764467 YUNWCQAUOUQLOA-FQEVSTJZSA-N 450.495 3.271 0 40 JGAB biogenic COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc(S(=O)(=O)N2CCCC2)c1OC 8836642 YDHWEIPMOZHFFI-UHFFFAOYSA-N 494.569 3.480 0 40 JGAB CCn1c(SCC(=O)c2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8860983 SGOBZPVPEAZMKT-UHFFFAOYSA-N 463.556 3.191 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)oc(C)c12 8861864 RVBOLGUSBHZWOT-UHFFFAOYSA-N 450.524 3.381 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)CCc1ccccc1)c(=O)n2Cc1ccccc1 8898787 FAVMWSHCMMIUSO-NRFANRHFSA-N 487.604 3.202 0 40 JGAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c(=O)c12 8943366 DIAFXTWTXRARNI-LLVKDONJSA-N 480.637 3.260 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cc(C)c(Cl)cc1OC 9492723 HHNCVNUSHKWKQD-UHFFFAOYSA-N 454.980 3.390 0 40 JGAB C/C=C/c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)c(OC)c1 9492967 HVLKOPQETQQPBK-GQCTYLIASA-N 474.579 3.039 0 40 JGAB Cc1c(C(=O)O)sc2ncnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c12 9509826 SOLOIBWQUPDRPG-UHFFFAOYSA-N 492.604 3.213 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NC3CCCCC3)c3ccccc32)CC1 9519886 FZUGNUDSEFOFAS-UHFFFAOYSA-N 459.612 3.122 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(c3nnc4ccccn34)CC2)ccc1Cl 9586312 CTYOJWXZQQHSQB-UHFFFAOYSA-N 476.002 3.433 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1cc2ccccc2o1 9608271 OXTRIHWGUGIQQR-UHFFFAOYSA-N 485.543 3.479 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)NC(=O)N[C@H]1c1ccccc1 9683123 JLOXWADORQOKIR-SQJMNOBHSA-N 493.541 3.030 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N=c2[nH]c3ccccc3[nH]2)c1 9715199 DYMHQVWGZOJOIQ-IBGZPJMESA-N 476.562 3.050 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c(C)c1 9748776 IJMBWBGIKVXPJH-LJQANCHMSA-N 475.586 3.439 0 40 JGAB Cc1c(NC(=O)Cc2csc(NC(=O)NC3CCCC3)n2)c(=O)n(-c2ccccc2)n1C 9785346 ZRBQTKAYQNELNR-UHFFFAOYSA-N 454.556 3.186 0 40 JGAB CCOC(=O)C1=C(COC(=O)C(C)(C)c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9835208 XUBGHQJCEBRGET-OAQYLSRUSA-N 452.507 3.387 0 40 JGAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Br)cc2)c1 9892719 LFIMYDAYQXUZCL-UHFFFAOYSA-N 460.328 3.157 0 40 JGAB CCOC(=O)/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl 12533481 LJTJFGMSPVKCLA-OUKQBFOZSA-N 494.953 3.156 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1 12541793 TVCVPPNRISLJTA-SFTDATJTSA-N 497.573 3.084 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)C[C@@H](C)O1 12623723 MRGXNMKYDUTODA-HMFYCAOWSA-N 486.590 3.233 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1 12736703 QKBIJBLOVMXYMQ-KRWDZBQOSA-N 499.589 3.142 0 40 JGAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccc(-c2nc(C)no2)cc1 12768448 LLWXJBGVKIXTQV-UHFFFAOYSA-N 459.480 3.399 0 40 JGAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12792811 PLWWUQCIGQWOLE-GOSISDBHSA-N 465.575 3.310 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1Br 12913177 PYSJWCCRXVJWAY-KRWDZBQOSA-N 495.395 3.448 0 40 JGAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1ccc(OC)c(OC)c1 12948471 LLLGMWSKYNDJEI-QHCPKHFHSA-N 479.537 3.156 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)N(C)Cc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1 13074211 GUXSLGFTMXWLGI-QGZVFWFLSA-N 466.003 3.128 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC[C@H]1COc2ccccc2O1 13117061 POQLKTDLQBYVIV-INIZCTEOSA-N 460.943 3.096 0 40 JGAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC 13507183 QSUWJRIZQOLQOQ-XMMPIXPASA-N 485.581 3.455 0 40 JGAB CC[C@H](C(=O)Nc1ccc(I)cc1)N(c1ccccc1)S(C)(=O)=O 13711099 NGGLYFQFDSUJOT-MRXNPFEDSA-N 458.321 3.475 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(CC1=CCSC1)c1ccccc1 14070935 OIRNRRVHIWQPQJ-UHFFFAOYSA-N 492.066 3.353 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(Cl)c(Cl)c2)cc1 14154368 AVUOOAQIQBDDGR-UHFFFAOYSA-N 456.395 3.271 0 40 JGAB COCCN(C(=O)CSc1ncnc2scc(-c3ccc(C)cc3)c12)[C@H]1CCS(=O)(=O)C1 14202156 YNXBEIUDMTZLRV-KRWDZBQOSA-N 491.660 3.421 0 40 JGAB Cc1nn2c(nc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c3ccccc32)c1Cl 14236644 FUSNTQMSIPSPJE-UHFFFAOYSA-N 459.934 3.494 0 40 JGAB CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CCN(c3ccc(O)cc3)CC1)C2 14538016 WAGKCXCCPMWKDV-NRFANRHFSA-N 451.615 3.304 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCS(=O)(=O)c1ccc(C)cc1 14570890 RUMAYHFZYLPDBQ-UHFFFAOYSA-N 461.971 3.488 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c(=O)[nH]c1=O 14656718 BIEJITFQZKGNKJ-UHFFFAOYSA-N 470.530 3.043 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019032 PIQXSSDDYIJEBF-CQSZACIVSA-N 453.524 3.041 0 40 JGAB COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 15953423 GNGWXSYWMDWUTA-RZPHLTDDSA-N 458.555 3.290 0 40 JGAB biogenic,in-vitro COc1cc(CCNC(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(F)F 18205063 CXSNCYQYMVKOJZ-UHFFFAOYSA-N 457.271 3.148 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 19856685 VGTFQDVCMSJLQU-UHFFFAOYSA-N 481.574 3.205 0 40 JGAB O=C(Nc1ccccc1Cl)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 20109248 YYKDQIRAPKAZLU-UHFFFAOYSA-N 498.967 3.319 0 40 JGAB O=C(OCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 20891164 CBFQYRYHFWKQKW-UHFFFAOYSA-N 492.569 3.073 0 40 JGAB COC(=O)c1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231208 WRDHOXBABNMCPZ-UHFFFAOYSA-N 468.531 3.457 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(Cc2ccc(Cl)s2)CC1 23791884 JVLGXDIAHJPOQO-INIZCTEOSA-N 486.034 3.286 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 25387127 AWZDAYBZSDSDPW-GOSISDBHSA-N 477.633 3.414 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 28210203 ZHHRQYJHDKNLJI-FQEVSTJZSA-N 488.562 3.279 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NCCCn1cccn1 30168313 FKRZUOKORSXQRS-OAHLLOKOSA-N 498.980 3.162 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 32660240 GRHIJANEICRFCR-GOSISDBHSA-N 481.540 3.455 0 40 JGAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32672089 DROKMJPBYNPSIO-OAHLLOKOSA-N 492.981 3.378 0 40 JGAB CC(=O)N[C@@H](CC(=O)OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1Cl 32929437 UUSGSRPIECVQDA-KRWDZBQOSA-N 478.730 3.421 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 35374733 LBERSECVYLVPHE-UAKAABGRSA-N 451.910 3.088 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44880408 OEBYWZIOCOGKLO-UHFFFAOYSA-N 455.580 3.491 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318407 FGSREGUNSVOCKZ-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NCC(C)C)c1ccccc1 59490166 YJTKDXPJKPUMMG-UHFFFAOYSA-N 455.374 3.425 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)N1CCN(c2ccccc2F)CC1 67218696 KUCXSWRSPKDILX-UHFFFAOYSA-N 498.605 3.017 0 40 JGAB O=C(Cc1cc2c(cc1Br)OCCO2)Nc1cccc(Cn2nc3ccccn3c2=O)c1 69643659 GYWOFKAPSRBYSB-UHFFFAOYSA-N 495.333 3.259 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)N3CCCN(Cc4ccc(C)cc4)CC3)CC2=O)cc1OC 70006570 WLNHKIXIAWIXRH-XMMPIXPASA-N 479.621 3.138 0 40 JGAB O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(Br)cc1 71980634 IGAGWNLXOOCWTL-IBGZPJMESA-N 459.340 3.367 0 40 JGAB CC(C)(C)c1cc(NC(=O)NC2CCN(Cc3ccc(F)cc3)CC2)n([C@H]2CCS(=O)(=O)C2)n1 95351909 ZJGKCHHFIKSOGP-FQEVSTJZSA-N 491.633 3.465 0 40 JGAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc3ncsc3c1)n2CC(=O)OC 100876200 GICHWZZRZCOIKB-LNVKXUELSA-N 455.517 3.403 0 40 JGAB COc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCCC2)c1 105532590 JPBGWVGHQDUWQI-XDHUDOTRSA-N 457.596 3.108 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 222855466 KVVGYUZXTSGKFP-UHFFFAOYSA-N 477.534 3.052 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222958692 VZORTCRMFLSDGT-NRFANRHFSA-N 480.030 3.440 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 223641086 PMLCESUQOXOGGD-SJORKVTESA-N 484.363 3.167 0 40 JGAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223996291 PIPOVDVNBOQFFY-XMMPIXPASA-N 466.559 3.401 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 224063436 DQKGKZCAGOMWOG-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1 224081217 QOWYKRSIIFFDRY-UHFFFAOYSA-N 460.581 3.344 0 40 JGAB COc1ccccc1OCCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 224321276 TXQIAVSGNSYDFJ-UHFFFAOYSA-N 464.609 3.401 0 40 JGAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224366377 FKWWGBWWPRFOOM-UHFFFAOYSA-N 495.439 3.495 0 40 JGAB CCCOc1ccccc1CCCNS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 224450668 SSRQGMIQFNSSGB-UHFFFAOYSA-N 460.552 3.049 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224613002 SGCVLCHANCEFBN-QHCPKHFHSA-N 491.629 3.480 0 40 JGAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)c1 224758086 JQODQAVCTDPDQD-UHFFFAOYSA-N 482.558 3.499 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225178551 OGNBXFYFDPJFBJ-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225706368 QFVYRGUORCPNQU-NRFANRHFSA-N 480.030 3.438 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccccc2)c(C)c1 408626398 YPOAKDHGNIZNGP-UHFFFAOYSA-N 454.596 3.206 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(Cl)c1 408635592 FNAIGCLHNBJCHU-UHFFFAOYSA-N 477.764 3.045 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@H]21 408642080 NRUKUPQQKDFUQO-YQOCOVSOSA-N 458.514 3.342 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)cc1 408646500 OWWXRMYMVICRAH-UHFFFAOYSA-N 477.311 3.445 0 40 JGAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23)c1ccc(OC(=O)c2ccccc2Cl)cc1 408657568 ILQILPRLXDJQAT-LSVMVFPXSA-N 454.862 3.483 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)c(OC)c1 408663768 NOUYONFGXOAMFI-UHFFFAOYSA-N 465.300 3.367 0 40 JGAB C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1 514455640 JNKNKYMMOJKLDF-IRXDYDNUSA-N 455.525 3.187 0 40 JGAB O=S1(=O)C[C@H](O)[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)C1 575423080 NUYOVNJAYYYNOG-VXKWHMMOSA-N 464.609 3.105 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OC 585271682 JFFBEOANRYPPRA-HHHXNRCGSA-N 499.583 3.315 0 40 JGAB COc1ccc([C@H](CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2oc(C)cc(=O)c2O)cc1 1547138295 GDKUJBLNUSSDAA-IBGZPJMESA-N 491.500 3.299 0 40 JGAB biogenic COc1ccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1 1549168533 XGWPEUDZRQILGH-HSZRJFAPSA-N 463.578 3.406 0 40 JGAB COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N=2 631467 LEFWFZFSTNPKCO-SQWSFHKJSA-N 454.573 3.257 0 40 JGAB CCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2151811 CNJVTKLXIFJIFR-LQWHRVPQSA-N 484.622 3.136 0 40 JGAB biogenic CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(F)cc1 2272657 ZAUWAERYEMVHQC-UHFFFAOYSA-N 466.556 3.259 0 40 JGAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)cc(=O)c2c1 2343052 RVPFYVSSZZCZNW-IRXDYDNUSA-N 470.547 3.460 0 40 JGAB CCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12 2712240 UDMHXFXKXPYFGO-UHFFFAOYSA-N 464.396 3.481 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1 4400616 MTCSFBUOAGOBAK-UHFFFAOYSA-N 467.598 3.263 0 40 JGAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC2CCCCC2)cc1 6190831 GQOKIOIXTGLACS-CQSZACIVSA-N 457.600 3.432 0 40 JGAB CCOc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 8601886 MYKMOGBEPDIXBB-HXUWFJFHSA-N 453.513 3.311 0 40 JGAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)oc2c1 9184854 UFAJOBIVGWIRGX-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 9373407 ZOUKMVBGGRZFJG-UHFFFAOYSA-N 464.849 3.127 0 40 JGAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)N[C@H](C)c3ccccc3)CC2)cc1 9419466 PZBYXDILHXZJGB-VRKFHHGPSA-N 471.623 3.073 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(COc3ccc(Cl)cc3)n2N)n1 9469723 IUFVJYKQSPLITM-UHFFFAOYSA-N 469.962 3.336 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NC(=O)NC1CCCCC1 9492302 MWXJMDNWAIPFBZ-KRWDZBQOSA-N 487.578 3.216 0 40 JGAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCC(=O)Nc1c(C)cccc1C 9643276 WUDSSATXZLESBI-UPTIQUDWSA-N 475.636 3.070 0 40 JGAB O=c1c(Cl)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(C(F)(F)F)cn1 9672705 ICLMZIGKJZRPPT-UHFFFAOYSA-N 493.873 3.351 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1 9717083 BOVAEMILQKQWHZ-UHFFFAOYSA-N 451.548 3.486 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 9730317 ASXJSSFDJIWIOY-UHFFFAOYSA-N 470.938 3.339 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)cc1F 9742767 KAZAOHFBXAHOSH-INIZCTEOSA-N 461.583 3.451 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Br)cc1 9761835 DVFLXBRASUFPFN-UHFFFAOYSA-N 486.322 3.498 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9797550 LYANMYYCXIVVEZ-UHFFFAOYSA-N 475.954 3.254 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 9971079 PIGRICKDIWPFLZ-UHFFFAOYSA-N 479.558 3.353 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2CCCCCC2)cc1C(=O)N1CCC(C)CC1 10111326 FFUZRPBCSVIPOS-UHFFFAOYSA-N 451.633 3.112 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2nc3ccc(F)cc3s2)CC1 10186873 XTSFBHNQCJFJAU-UHFFFAOYSA-N 494.639 3.246 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c1 11293572 LMALBVZILCYSKS-UHFFFAOYSA-N 458.511 3.240 0 40 JGAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)CO4)cs2)cc(OC)c1OC 11904283 QPEKAXYJZAAYEV-UHFFFAOYSA-N 455.492 3.443 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 12507198 OYHWCHLBMXMHFW-UHFFFAOYSA-N 498.605 3.068 0 40 JGAB CCN(C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12542479 PCXZHIOZFHVXGD-QGZVFWFLSA-N 471.531 3.204 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12599309 RIGCARYTENJNFW-INIZCTEOSA-N 457.508 3.285 0 40 JGAB COc1ccc([C@@H](CNC(=O)Cn2c(-c3cscn3)nc3ccccc32)N2CCOCC2)cc1 12601176 LITUPARCNQSFMP-HSZRJFAPSA-N 477.590 3.358 0 40 JGAB CN(CC(=O)NCc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1ccc2ccccc2c1 12655073 BYNGVWBISWJITE-UHFFFAOYSA-N 470.938 3.480 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](CC(C)C)C(=O)NC[C@@H]3CCCO3)n2)cc1 12706091 RMXSOYRVNFXNLN-GOTSBHOMSA-N 482.629 3.130 0 40 JGAB O=C(CSc1nnc(COc2ccccc2)n1CCc1ccccc1)NC[C@@H]1CCCO1 12710682 WQHPAPSLBQXULS-NRFANRHFSA-N 452.580 3.487 0 40 JGAB O=C(OCc1coc(-c2cccs2)n1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12736860 VRYJHDXNXXCPRS-MRXNPFEDSA-N 476.532 3.071 0 40 JGAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)NC(C)C)C(C)C)c(C)c32)c1C 12890426 ZQAZFMMFIRDLIC-XMMPIXPASA-N 497.592 3.097 0 40 JGAB biogenic C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 12981978 AHJIKYIJEJZFII-LBPRGKRZSA-N 456.351 3.426 0 40 JGAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1nnc(-c2ccccc2)o1 13095469 OSKPQUHFVAHAOX-UHFFFAOYSA-N 466.519 3.247 0 40 JGAB O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 13132843 XGPDDKSVSJCZLH-KRWDZBQOSA-N 476.348 3.385 0 40 JGAB Cc1c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13625965 XNAGDQKPNMTSFV-MRXNPFEDSA-N 469.490 3.500 0 40 JGAB O=C(c1ccc2c3c(cccc13)CC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14072016 XUGQEUQUDFHMTD-UHFFFAOYSA-N 478.570 3.246 0 40 JGAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)NC2CC2)cc1 14197315 SZQXEFKVJRZZQM-UHFFFAOYSA-N 451.552 3.365 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1OC 15231478 RUIVWNAFNZUHEI-UHFFFAOYSA-N 497.573 3.039 0 40 JGAB COc1ccc(-c2noc(CCCCCNS(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1 15360576 UHFUMNGNYMCLES-UHFFFAOYSA-N 459.524 3.208 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 17969738 SELABYYFDHDRBF-UHFFFAOYSA-N 485.537 3.275 0 40 JGAB C[C@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)n1)C(=O)N(C)c1ccccc1 20982786 VSAHICUXWXIXQX-KDURUIRLSA-N 489.528 3.498 0 40 JGAB O=C(OCN1C(=O)c2ccccc2C1=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 21185007 MBCOCVRSJHIGTI-UHFFFAOYSA-N 487.921 3.232 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)n(C)c1 21597460 CCKWFNDCLHVRQV-UHFFFAOYSA-N 456.496 3.219 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 22229058 IMIZKXPDFHFMHL-UHFFFAOYSA-N 471.501 3.033 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c(C)c1 22909203 ZUNMIZUEWNSKHA-UHFFFAOYSA-N 470.639 3.110 0 40 JGAB COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 23804917 ZOBFJLRZTQKQLY-FQEVSTJZSA-N 493.670 3.023 0 40 JGAB COc1ccc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)cc1OC 23982396 MJFYAJYLDUPMRD-UHFFFAOYSA-N 478.574 3.418 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 25258687 UCOBVUBNBHIPRA-HXUWFJFHSA-N 471.604 3.415 0 40 JGAB O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(Cc2ccccc2)CC1 26113113 KVZYFNOWJHKSEO-SANMLTNESA-N 491.613 3.128 0 40 JGAB O=C(NCc1ccc(C(=O)O)cc1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1 26522452 KQMGETSFTKVPDP-KRWDZBQOSA-N 452.338 3.392 0 40 JGAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c(C)c1 32639989 LLBYXYGJTFERLB-MJGOQNOKSA-N 465.547 3.295 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)C1=NN(c2ccccc2)C(=O)CC1 33615204 ZIBITTSUGZRDRA-GHRIWEEISA-N 454.533 3.084 0 40 JGAB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCC(=O)OC(C)C 36612743 ATRIYKVERJHOPJ-QHCPKHFHSA-N 483.590 3.135 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)c1 36628114 VDPAJCQYCAXQRO-HXOBKFHXSA-N 473.595 3.484 0 40 JGAB Cn1c(SCC(=O)NC2CCN(Cc3ccccc3)CC2)nnc1[C@@H]1COc2ccccc2O1 39983375 LFXMNLLBHZIRFE-QFIPXVFZSA-N 479.606 3.201 0 40 JGAB NC(=O)c1ccc(NS(=O)(=O)c2c(Br)cc(F)cc2Br)cc1 58141801 TVYYLWKOOZOINP-UHFFFAOYSA-N 452.099 3.250 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(Br)cc3)ccc1=O)OCO2 67695098 ZRRWSPLIIGWXKZ-UHFFFAOYSA-N 470.279 3.243 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c(C)c1 89568865 GWGNUEUNLJLBLI-UHFFFAOYSA-N 486.663 3.295 0 40 JGAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107666019 VSIUOGHRFDZASP-CQSZACIVSA-N 474.612 3.222 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Cl)cc1 138510491 KEQKDYGBGNNGSD-LBPRGKRZSA-N 484.723 3.322 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 222649484 DRADKJWZCYYSJG-UHFFFAOYSA-N 460.552 3.031 0 40 JGAB CS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 223021865 ZRSFFHSDQJREEZ-UHFFFAOYSA-N 468.988 3.040 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223144189 PGSWQJXLVYUGGQ-LJQANCHMSA-N 486.421 3.167 0 40 JGAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223166500 VAINGTJQIODXKX-DNQXCXABSA-N 492.601 3.433 0 40 JGAB Cc1cccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)c1C 223168432 ZXCOJYBKSPAQAO-UHFFFAOYSA-N 457.640 3.414 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223231339 WJYQQXORAXIZLK-UHFFFAOYSA-N 469.350 3.323 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223669753 AOVHSFFVDZRMJM-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 223900157 FVQZABULURATIL-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224094208 XPIFVSCQGUVTGG-LJQANCHMSA-N 489.613 3.110 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224752573 LYOPZNZYLJEQLM-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CN(CC(=O)NCc1ccccc1CN1CCCC1)S(=O)(=O)c1ccc2ccccc2c1 224792214 FDYPXBNACOCSBC-UHFFFAOYSA-N 451.592 3.373 0 40 JGAB CN1CCC(Oc2ccc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)CC1 225772801 OMGXZUATCUHBBB-UHFFFAOYSA-N 462.641 3.042 0 40 JGAB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(Cc2nnc(-c3cccs3)o2)CC1 245026635 NEEXWZJIPPJOGF-UHFFFAOYSA-N 473.558 3.365 0 40 JGAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCOCC1)CC2=O 253396418 DSHRGUWJJZZEMF-IKUOTUDNSA-N 483.653 3.339 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)c1cccc(OCC(=O)O)c1)CCO3 257275058 NNTFFQQDURFYQC-IATMXGELSA-N 483.517 3.016 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)CC1 257299746 RRKBUVAYNKEPBZ-IBGZPJMESA-N 452.555 3.250 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260763149 GNKNLMSTPPUQNF-GOSISDBHSA-N 477.602 3.232 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(O[C@H](C)C(=O)NC(C)C)cc3)CC2)c1C 408602703 ITTLEZDOKIXQGN-HXUWFJFHSA-N 459.612 3.106 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C(=O)N1CCOCC1 408693524 YOFPOHSJWYRSDS-UHFFFAOYSA-N 485.027 3.033 0 40 JGAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1 1170503 UBSRWYNUKBNLFB-SRKIZSPNSA-N 452.532 3.097 0 40 JGAB O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)n2c3c(cccc3c1=O)CCC2 1248243 OKRAWPQZQIKYFL-UHFFFAOYSA-N 478.508 3.338 0 40 JGAB COCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(Br)c2)C1=O 2115828 OIESAWQEJTXEOJ-UGKGYDQZSA-N 468.351 3.262 0 40 JGAB biogenic CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCC2)c1 3302575 XJBTVKXVBIWNCN-UHFFFAOYSA-N 450.944 3.381 0 40 JGAB O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Br)cc1Br 3375678 PXLLOLBOACZFOH-UHFFFAOYSA-N 476.165 3.390 0 40 JGAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 3437709 UFVXAZWPHJGHND-UHFFFAOYSA-N 495.420 3.298 0 40 JGAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3)c(=O)n1C2 3841348 RVXUCSMKDRYWCG-ZWKOTPCHSA-N 470.595 3.111 0 40 JGAB biogenic,in-vitro O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4791588 LMPZYDHAKNPODN-UHFFFAOYSA-N 482.584 3.327 0 40 JGAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 6409689 HNKQIERKHGJFEE-UHFFFAOYSA-N 453.564 3.478 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 8709580 OOKWENQQELCCKU-UHFFFAOYSA-N 498.992 3.270 0 40 JGAB Cc1c(NC(=O)CSc2ccccc2C(=O)O[C@H]2C[C@@H](C)OC2=O)c(=O)n(-c2ccccc2)n1C 8883191 PPHDHYHREOPNGC-BEFAXECRSA-N 495.557 3.076 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2n1 9199517 AASLLBMBBSCSMF-FUHWJXTLSA-N 458.609 3.139 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)o2)cc1 9244467 RGBXKKAAGKXPGN-UHFFFAOYSA-N 486.550 3.183 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(F)cc2)cc1 9356012 AFGLHNPKIJWDDD-UHFFFAOYSA-N 453.495 3.315 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2=O)cc1 9385241 MYJZOBZQZIUDDA-IBGZPJMESA-N 487.597 3.400 0 40 JGAB COCC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCOCC1 9491675 VNCORRXOHVHNFN-UHFFFAOYSA-N 474.366 3.216 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc2c(c1)OCO2 9519811 JAXSQCVOWHFLDF-UHFFFAOYSA-N 497.573 3.185 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2c(c1)OCO2 9644249 XHCNZWVUXNPAQQ-UHFFFAOYSA-N 454.460 3.240 0 40 JGAB CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1 9707680 QJWJHHKGAXQRLW-UHFFFAOYSA-N 498.542 3.193 0 40 JGAB CCCn1c(COC(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9723456 XGWLBRJRKKFKII-UHFFFAOYSA-N 482.562 3.306 0 40 JGAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2 9781421 AMCCMUIURUHQGV-UHFFFAOYSA-N 477.999 3.427 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)C[C@@H](C)O1 9832387 UKUYTVBWSGVRHU-CHWSQXEVSA-N 475.548 3.075 0 40 JGAB COc1cc(Br)c(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1OC 9850817 DXBPGOLLXFKBRM-UHFFFAOYSA-N 450.738 3.477 0 40 JGAB COc1ccc(NC(=O)CSC(Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974193 ZZEUEMCKLNJXAX-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB CCC[C@@H](NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 10094658 IOZLTCBWHVXUQF-YLJYHZDGSA-N 463.625 3.241 0 40 JGAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10692134 FBCWBHVGVNVLCL-UHFFFAOYSA-N 470.378 3.273 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)C(=O)N1CCC(Cc2ccccc2)CC1 11768754 JGWKCZYVGSWEDP-OFNKIYASSA-N 499.681 3.256 0 40 JGAB CCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C1CCCCC1 12311760 AKWSZBOJVZFBIY-SAPNQHFASA-N 450.601 3.455 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341889 IONLWTKXCXISLD-GOSISDBHSA-N 455.515 3.338 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12701219 BQRUYAKVPNLSLT-HNNXBMFYSA-N 456.547 3.017 0 40 JGAB Cc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CCC2=O)c1 12739611 QVSBURBBMHLROT-QGZVFWFLSA-N 476.533 3.482 0 40 JGAB O=C(NCc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12987431 CUBYCULXFYGLMI-UHFFFAOYSA-N 484.496 3.194 0 40 JGAB C[C@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1Cl 12999890 DZULGVDKKOUDJY-INIZCTEOSA-N 453.967 3.053 0 40 JGAB CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13495997 SPYWHINCHUVBIN-XMMPIXPASA-N 476.581 3.216 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1 13508377 MVKWVAWYOFSWFX-AREMUKBSSA-N 498.543 3.418 0 40 JGAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3cccc(C)c3)n2CC)s1 13956359 KLDRFPHKTLZFGT-ZDUSSCGKSA-N 459.601 3.321 0 40 JGAB COc1ccc2c(c1)c(CC(=O)NCC(=O)NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 14250332 LYGLJNWVRACOCM-UHFFFAOYSA-N 453.926 3.238 0 40 JGAB C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 15361493 GJXGIKJYVLUUTJ-CQSZACIVSA-N 487.803 3.403 0 40 JGAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(F)cc1 15676438 PAIFYAXCESBKKL-IBGZPJMESA-N 463.918 3.013 0 40 JGAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 16187577 DNFZPKTXXAQDAK-UHFFFAOYSA-N 493.629 3.250 0 40 JGAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(I)c1 16399208 BCQGMLFXRARIHW-UHFFFAOYSA-N 481.359 3.250 0 40 JGAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)C(=O)NCCC1=CCCCC1 17766772 DUWQKWORDJKZBD-MRXNPFEDSA-N 484.565 3.304 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(C3CCCCC3)CC2)cc1 19211168 FAMKGMOYBZOFCY-QFIPXVFZSA-N 460.648 3.060 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1)N1CCCCC1 20098166 QHUMAJXTUNGFRX-UHFFFAOYSA-N 498.070 3.021 0 40 JGAB COc1ccc([C@@H](CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)N2CCOCC2)cc1 22402967 WEALVUWGYMXUFF-XMMPIXPASA-N 466.582 3.129 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C2SCCS2)cc1 22660172 RHOAKXUGSPGDPL-UHFFFAOYSA-N 464.634 3.116 0 40 JGAB CCC[C@H](c1nnnn1C(C)(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928406 CPGPCRJNMFQYQK-HSZRJFAPSA-N 481.645 3.254 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCN(Cc2ccc(Cl)cc2)CC1 23805367 KEHGDYXBWQHXPA-HSZRJFAPSA-N 460.981 3.380 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1OC 24607422 HCBUAFYMEIFADX-UHFFFAOYSA-N 481.014 3.258 0 40 JGAB biogenic COC(=O)c1cccc2c1CCCN2C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 25193716 SHQFXSACASAKBA-UHFFFAOYSA-N 451.548 3.493 0 40 JGAB O=C(N[C@H](C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1 27161437 KDQLRZCTWOTSIW-DEOSSOPVSA-N 495.576 3.220 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1 33397779 VMALOWNTICIEBI-UHFFFAOYSA-N 480.448 3.425 0 40 JGAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)C(C)C)cc1 35105122 MBVASGANBOUZAG-QGZVFWFLSA-N 474.612 3.447 0 40 JGAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1Cl 35373898 GNOWHANGGQIFTE-UHFFFAOYSA-N 465.941 3.223 0 40 JGAB COc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccccc6)CC5)n4ccn3n2)cc1 38487369 DZDXCLHNBRTLTL-UHFFFAOYSA-N 481.560 3.334 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 41254386 GHRSNLGJJPZETN-UHFFFAOYSA-N 451.523 3.075 0 40 JGAB O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)NC[C@H]1CCN(c2ccccc2)C1 48365573 GCVYOHRNBAVFHT-AMGIVPHBSA-N 482.584 3.143 0 40 JGAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)N1CCN(c2ccccc2)CC1 49009162 RKECQAHOAAKZLF-UHFFFAOYSA-N 495.008 3.186 0 40 JGAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)N1CCN(c2ccc(F)cc2)CC1 67208035 ONABPHJBUXDABM-UHFFFAOYSA-N 475.480 3.422 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 67219301 GKGGZVRDUPNKHC-UHFFFAOYSA-N 474.452 3.308 0 40 JGAB CC[C@@H](C)n1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2cc(C)[nH]c2c1=O 67238666 LDKOZVPQCMUZKY-OAHLLOKOSA-N 458.584 3.472 0 40 JGAB CN(CC(=O)Nc1ccc(CN2CCSCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 69515944 QVVZOPXTGPTAKX-UHFFFAOYSA-N 454.017 3.148 0 40 JGAB COc1ccc2c(ccn2CCNC(=O)Cc2c(C)c3ccc(OC)c(OC)c3oc2=O)c1 72324878 CXZTWEACGMCEFG-UHFFFAOYSA-N 450.491 3.441 0 40 JGAB biogenic CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccncc4)cc32)n1 96156392 WCPKPOMVMMPJMQ-NRFANRHFSA-N 467.533 3.371 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 138701141 BFZQTIYZQQLQHI-IBGZPJMESA-N 452.507 3.343 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222556234 OWPKSMLLUTVATO-QGZVFWFLSA-N 488.009 3.423 0 40 JGAB COc1ccc(-c2noc(CNS(=O)(=O)Cc3cccc(Br)c3)n2)cc1OC 223636802 DBWYKQUGSCZXND-UHFFFAOYSA-N 468.329 3.136 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccccc3C(C)(C)C)c2)CC1 223722066 NBYVIVILGCEYJB-UHFFFAOYSA-N 494.057 3.382 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223740232 BUXIMOQYGWZOCQ-QFIPXVFZSA-N 499.633 3.253 0 40 JGAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C 224491387 MJYPHFAUAPYBRK-JOCHJYFZSA-N 460.596 3.323 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225169485 ORWCKJIMDKUQDE-QIJUGHKUSA-N 483.584 3.333 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225192407 HIALXNDKBIUQBQ-LJQANCHMSA-N 477.602 3.088 0 40 JGAB Fc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3Cc4ccccc4C3)n2)cc1 225947854 GFGYUFJDCPZENV-UHFFFAOYSA-N 464.570 3.459 0 40 JGAB COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014100 AVHVCZZMCJFFQH-UHFFFAOYSA-N 492.605 3.070 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229546 AORBUQKCWPVNQK-BTKWVRSESA-N 480.586 3.313 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccnc3Nc3ccc(OC)cc3)CCN2C)c1 257199771 AATLTZUWHKSQKU-QHCPKHFHSA-N 459.550 3.322 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3cncs3)C2)CC1 257271313 MXUMRZCNRCDQHU-HSZRJFAPSA-N 477.030 3.262 0 40 JGAB COc1cc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(N)=O)C2)cc1Cl 257286002 PJTDMVDDPLSRII-JOCHJYFZSA-N 482.986 3.083 0 40 JGAB COCc1nc2ccccc2n1CC(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 257319963 VUUCLMZEJNWKCY-CGHRXAFASA-N 460.578 3.454 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C(C)C)O2 260897375 LNKVLTMSTNMPOP-GOSISDBHSA-N 461.565 3.118 0 40 JGAB COc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1Cl 408593834 OMCPYVCZHGCJDG-JTQLQIEISA-N 477.764 3.425 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)c1 408663913 PCPNOBKXJYVSMR-BEVDRBHNSA-N 480.517 3.425 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2CC)cc1 409155607 LUUONNJMHRCHNK-KRWDZBQOSA-N 473.643 3.485 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409201225 KRBNGRUKKKTNPI-XSFVSMFZSA-N 453.520 3.207 0 40 JGAB COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)C2=O)cc1 524729952 PEQOBKZQNKHKMP-JVLDYYPXSA-N 492.620 3.322 0 40 JGAB biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccnc3OC)[C@H]21 604404727 RGIDKEGMMXEFFO-DEOSSOPVSA-N 488.500 3.251 0 40 JGAB biogenic O=C1C[C@@H]2CCN(C(=O)N3CCOCC3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646538 MXWBHAQXWROBCQ-FPOVZHCZSA-N 450.539 3.250 0 40 JGAB COC(=O)[C@]1(C)C[C@@H]2C(C)=C3CC(=O)OC(C)(C)C3=CC[C@]2(C)[C@@]23C(=O)O[C@@H](O[C@H](C)C2=O)[C@@H]13 1772591359 VDGYCWHZNYQWFW-JYCMOFCWSA-N 472.534 3.037 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c2c1 2952078 XIEZJLSHJMCQIR-UHFFFAOYSA-N 471.941 3.049 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)CC1 3011596 ALQBYQPJOYOTGC-SJLPKXTDSA-N 481.475 3.466 0 40 JGAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](n3cc(-c4ccccc4)nn3)CO[C@H]12 4260970 VMRJJBYSXFQYCC-VNTMZGSJSA-N 459.428 3.493 0 40 JGAB biogenic,in-vitro CC(C)CCNC(=O)[C@H](C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(F)c1 6134363 XXJGWUCUXYTFCQ-INIZCTEOSA-N 456.497 3.202 0 40 JGAB CN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccccc1N1CCOCC1 8777164 SZBCWBDYHDEOOT-UHFFFAOYSA-N 450.583 3.266 0 40 JGAB Cc1cc(I)cc(C)c1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCC(C)C 8816045 CAAMVPCUWMJKHJ-GJZGRUSLSA-N 460.312 3.074 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 9012332 YKXRKFZTQYQNBK-PUFAWVJESA-N 479.920 3.005 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1 9106911 UFJBJAXQZQWDIT-LJQANCHMSA-N 464.590 3.200 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(N3CCC(c4nc5ccccc5s4)CC3)nc2)CC1 9125563 IMVPQKSJKLDRAA-UHFFFAOYSA-N 457.625 3.011 0 40 JGAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 9210457 SIMBBSRCMPWFKJ-ZIAGYGMSSA-N 470.624 3.308 0 40 JGAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9265105 GUCHFONZTOCMRG-UHFFFAOYSA-N 494.621 3.104 0 40 JGAB CC(=O)Oc1cc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC(C)=O)c1OC(C)=O 9440077 CCBYFNHVSYYDFY-UHFFFAOYSA-N 497.378 3.277 0 40 JGAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCC(C)CC4)nnc23)c1 9495792 AYGGEMTZTNIPQG-UHFFFAOYSA-N 463.563 3.393 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1C 9525926 QJVHTVKWCVIPSS-IBGZPJMESA-N 465.550 3.276 0 40 JGAB COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1 9540456 QVNJPRFSNQXZNH-NRFANRHFSA-N 470.547 3.035 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1OCC 9584066 CAPXNRNZFNICPS-IEBWSBKVSA-N 453.605 3.079 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccccc1 9632731 GOZJMAURFAVAOM-UHFFFAOYSA-N 450.516 3.229 0 40 JGAB COc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(OC)c(OC)c4)c3C)ns2)cc1 9638595 JTRMFKFICSQZLH-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1F 9741115 JIHXNHSVRBTFFA-LJQANCHMSA-N 457.476 3.060 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(OC)c(OC)c1 9767735 JWCVTAZUFAOUCT-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9779196 SCAJQRIYLCMARC-UHFFFAOYSA-N 471.623 3.360 0 40 JGAB O=C(c1cccs1)N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)CC1 9819127 XSEYSLUXRMMQDA-UHFFFAOYSA-N 488.418 3.094 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OC)c2OC)c(OC)c1 9905440 LVVKLFMPFJBTHK-FQEVSTJZSA-N 451.483 3.240 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 10663622 IZGNDTPTPHYDMN-UHFFFAOYSA-N 453.564 3.347 0 40 JGAB CCOc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12562099 GCDGMOXWZQQJQH-UHFFFAOYSA-N 453.564 3.184 0 40 JGAB CNC(=O)c1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2ccccc12 12698232 NJNJWTLHMMMDSX-UHFFFAOYSA-N 472.345 3.432 0 40 JGAB COc1cc(Br)c(CN2CCC(NS(=O)(=O)c3cccs3)CC2)cc1OC 12737542 GLTCLHNFKXJCEA-UHFFFAOYSA-N 475.430 3.471 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccncc2)CC1)c1ccc(F)cc1 12786318 MKISYVIUVQPNSL-RUZDIDTESA-N 471.536 3.392 0 40 JGAB COc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 12825134 MLPHZZCMRYQZNZ-UHFFFAOYSA-N 474.579 3.063 0 40 JGAB O=C(CNC(=O)c1ccco1)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 12878291 MFDYLVZGYRFHTB-UHFFFAOYSA-N 481.574 3.292 0 40 JGAB COc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1 12891022 NYSPVZUQZDZDFZ-QFIPXVFZSA-N 464.609 3.442 0 40 JGAB CC(C)c1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2cnn(C(C)C)c2n1 12936758 NHEPALDLCWRVIP-QHCPKHFHSA-N 477.565 3.260 0 40 JGAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccccn4)c(-c4ccccn4)n3)cc2N1 13566508 GVUUUSAMWFCXAO-UHFFFAOYSA-N 456.487 3.302 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13956001 HQUWCGLGKPICJF-UHFFFAOYSA-N 491.932 3.480 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CCOc3ccccc3C)CC2)cc1 15566263 JSUGZANKAQZKGO-UHFFFAOYSA-N 458.580 3.136 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15957624 OGYGCZAATNJRPJ-MVPDCNEZSA-N 495.535 3.031 0 40 JGAB biogenic CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1 16615959 ZRZBSTYPMLQKHH-SFHVURJKSA-N 474.443 3.113 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(O)c2cnn(-c3ccccc3OC)c2n1 17306688 DCVGFBCNJYNYFJ-UHFFFAOYSA-N 479.518 3.437 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18155112 HHWNPUAJLUNFAP-XSDIEEQYSA-N 497.429 3.228 0 40 JGAB Nc1nc(N2CCCCC2)nc2c1[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 19974117 ISABGRIEAGVBHY-CYBMUJFWSA-N 450.421 3.012 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 20416464 CIKRFVBQDXQSIY-MAUKXSAKSA-N 483.635 3.190 0 40 JGAB CC(C)(C)c1ccc([C@@H](N2CCOCC2)P(=O)(N2CCOCC2)N2CCOCC2)cc1 20468116 XYFKTNWRFDRBKW-QFIPXVFZSA-N 451.548 3.172 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 21622910 RGNWJBUZLGBIJY-GOSISDBHSA-N 457.644 3.314 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 22109788 RSNJYCIDNQPXRA-UHFFFAOYSA-N 486.571 3.031 0 40 JGAB NC1=NC(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)S1 22716780 ZSVHKDQGFGDIBV-INIZCTEOSA-N 480.329 3.318 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)c(F)c2)C1=O 23967656 LWCDIFADZGDJTO-QFIPXVFZSA-N 489.504 3.282 0 40 JGAB COC(=O)C1(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CCCCC1 25174135 NJDYYSAWUWOMPH-UHFFFAOYSA-N 451.361 3.293 0 40 JGAB C[C@@H](OC(=O)c1sccc1S(=O)(=O)N1CCCC1)C(=O)Nc1ccc(OC(F)F)cc1 25807513 MRTWELAPUVAWRA-GFCCVEGCSA-N 474.507 3.318 0 40 JGAB CCn1c(CN(CCC(N)=O)Cc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 27548040 GPVDUGYLKHBKBT-UHFFFAOYSA-N 483.638 3.108 0 40 JGAB Cc1ccc(C(=O)NCCNC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)cc1F 28002241 PSMGMNNIAJTFKD-UHFFFAOYSA-N 462.477 3.296 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(C(=O)COc2ccccc2)CC1)c1ccccc1F 29030393 HWSSXEPCFMRTRY-HSZRJFAPSA-N 450.514 3.082 0 40 JGAB CC1=C[C@@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881683 LSODNPJQMMLZML-VABKMULXSA-N 476.625 3.195 0 40 JGAB biogenic,in-vitro Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2F)c1C 32775999 FHEYPWXCFJLCLX-HZPDHXFCSA-N 468.522 3.436 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc12 33936732 IKHORVUGFSPTIQ-PXDATVDWSA-N 470.577 3.458 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)no1 33939889 HODQVFPJMNASCD-LKVBUORSSA-N 490.560 3.034 0 40 JGAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 35361686 UKSZXGIHCAPTBU-QHCPKHFHSA-N 498.605 3.295 0 40 JGAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NC3CCCCC3)c12 39556476 NEFFZWOLHPVOJB-BKUYFWCQSA-N 496.633 3.225 0 40 JGAB COc1ccc(NC(=O)[C@@H](OC(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)c2ccccc2)cc1 40025653 PULYRQDURRILMM-DEOSSOPVSA-N 488.544 3.329 0 40 JGAB COc1cc(NC(=O)[C@H](C)Sc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc(OC)c1 46047323 XZTFMPMYCLSHLE-ZDUSSCGKSA-N 469.498 3.156 0 40 JGAB O=c1c2cc(-c3cccs3)nn2cnn1Cc1nc(-c2ccccc2Br)no1 49004374 PUICMGIMOQPQNA-UHFFFAOYSA-N 455.297 3.480 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)c(OC)c1 51357793 DYZUMIZVXYAZOJ-UHFFFAOYSA-N 463.465 3.007 0 40 JGAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)N1CCc2ccccc21 67255453 LJUMWXIZGDDOGP-UHFFFAOYSA-N 451.939 3.426 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689737 JMHAMCVFRIZULP-DEOSSOPVSA-N 482.556 3.218 0 40 JGAB Cc1cccc(C)c1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21 71772638 SCUWRZPNWOFPHN-GOSISDBHSA-N 468.579 3.215 0 40 JGAB COc1ccc(CN2CCC3(CC2)c2ncc(-c4ccccc4)n2CCN3S(C)(=O)=O)cc1 96036922 PPKMHEYHVAEDCN-UHFFFAOYSA-N 466.607 3.325 0 40 JGAB COc1cccc(CN[C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)c1 96113504 XDZOGGDKQMEWNP-DENIHFKCSA-N 459.537 3.397 0 40 JGAB biogenic,in-vitro COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 96190119 SKPDSAFDSYAVTM-IMBSWCNGSA-N 454.526 3.287 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)cc1 100399134 VCQGAKZKCHXGJY-RTFZILSDSA-N 474.513 3.499 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)C1CCCCC1 100819998 KXYUFZAEVCHXCQ-HKUYNNGSSA-N 455.580 3.175 0 40 JGAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)c2ccco2)cc1 103259666 PEQLDZQUUGPEKZ-BTYIYWSLSA-N 474.560 3.137 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 216406035 NQNUIYQYRFDLRO-DEOSSOPVSA-N 474.542 3.145 0 40 JGAB COc1ccccc1N(CCCC(=O)N1CCN(c2cccc(C)c2C)CC1)S(C)(=O)=O 222541383 LKCOBYWCSDCOPI-UHFFFAOYSA-N 459.612 3.207 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222813527 AVFDRTMYDKOUQO-QRQLOZEOSA-N 474.001 3.313 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222952530 GMXLDILDZHAMBJ-GOSISDBHSA-N 477.602 3.269 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 223406743 XLWMZDWXKRBATP-UHFFFAOYSA-N 480.608 3.168 0 40 JGAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCOc1ccc(C)cc1C)=C2C 224581230 DEKHAQBHNPGQJK-UHFFFAOYSA-N 460.552 3.026 0 40 JGAB O=C(NCc1cccc(CN2CCOCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 224727073 SBMGDWXJKGWNPO-UHFFFAOYSA-N 465.575 3.250 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCC(C)CC1 224998740 ZYEYMJKFXWNAIA-UHFFFAOYSA-N 473.595 3.205 0 40 JGAB COc1cccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225170063 BHMJOPBISAKIFG-AWEZNQCLSA-N 463.581 3.446 0 40 JGAB NC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225844145 LPQSSDKTHOBXDH-UHFFFAOYSA-N 469.950 3.372 0 40 JGAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014687 MLOHFSMVAUPEBD-QZTJIDSGSA-N 498.653 3.053 0 40 JGAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226077330 NZCDCSUGRFUFFA-OAHLLOKOSA-N 452.960 3.074 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3 245229771 FKKFEPRGHABRKM-CIICBDETSA-N 483.565 3.091 0 40 JGAB COc1cccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)c1 257235061 GWGBWCOBAOTHJT-MHZLTWQESA-N 465.594 3.161 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 261001247 RRFMUHOXCIEHIL-LJQANCHMSA-N 459.612 3.093 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261022526 WDPHMJVAENQJJC-PMACEKPBSA-N 489.638 3.102 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408586797 BXSSMIKPBIIYGK-UHFFFAOYSA-N 468.575 3.219 0 40 JGAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)C1 408616338 XTYYNBYBLCHRRQ-KRWDZBQOSA-N 473.957 3.172 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)N1CCCCC1 408671354 KLXULIBFOJRCMM-ZKKFKWFVSA-N 479.374 3.398 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409047424 UIFJEIJNRFGGRD-VLOXRPPESA-N 482.558 3.187 0 40 JGAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cc2cccc(Cl)c2)CC(=O)N1 643559225 RHRYEPAFRZDKCA-INIZCTEOSA-N 492.403 3.472 0 40 JGAB Cc1nc(-c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)[C@H](C)N3)cc(C(F)(F)F)c2)n[nH]1 1570577195 FOJITHUKTFOKSR-NSHDSACASA-N 457.416 3.076 0 40 JGAB Cc1cc(C(F)F)n2nc(C(=O)NC[C@@]3(c4ccccc4)CC[C@H](O)[C@@H](N4CCCC4)CC3)nc2n1 2037884062 PYKPDHVOERMTJX-ZVOVDXHFSA-N 498.578 3.437 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCN(C)CC2)no1 800234 FDVPLWKRPSKRAL-UHFFFAOYSA-N 499.612 3.237 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2C1=O 1946953 MSUXTKJJUSZDMT-UHFFFAOYSA-N 465.289 3.421 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 2643163 WIPVRQYEUXBGHY-UHFFFAOYSA-N 493.920 3.383 0 40 JGAB CCOC(=O)[C@@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@@]1(O)C(F)(F)F 2701466 PTPBHKHVSWNVMZ-KNBMTAEXSA-N 480.468 3.385 0 40 JGAB COC(=O)c1ccc(COC(=O)[C@@H]2CS[C@@]3(c4ccc(Br)cc4)CCC(=O)N23)o1 3302941 HVZNELAJDKVNFN-MGPUTAFESA-N 480.336 3.463 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 3451408 AKYKSIVDUVZIOS-UHFFFAOYSA-N 475.592 3.008 0 40 JGAB COCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1 6905395 XKQIUJBWHAUOPE-UHFFFAOYSA-N 471.608 3.362 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 8707712 IOFGRIBLBUVXFC-SANMLTNESA-N 455.518 3.081 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3 8742504 HGIZPXBQVTYISD-UHFFFAOYSA-N 454.552 3.402 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8772414 ONIWIPHXNAWZJZ-UHFFFAOYSA-N 481.662 3.488 0 40 JGAB Cc1ccc(Nc2nc(COC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)cs2)cc1 8826219 OLNAVIQTCCARLN-AWEZNQCLSA-N 456.549 3.366 0 40 JGAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccccc1Sc1ccccc1 8899456 KOTDYCLBONOGGL-UHFFFAOYSA-N 469.588 3.423 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1 8994727 ZOYUQBFSONYCKX-UHFFFAOYSA-N 480.521 3.040 0 40 JGAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2 9129409 XPEFOVPLWNEERO-UHFFFAOYSA-N 482.562 3.179 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 9378728 AHRRYFCZSBGLDD-QFIPXVFZSA-N 474.627 3.087 0 40 JGAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 9426633 KXXPMLFBZUKXII-INIZCTEOSA-N 479.986 3.037 0 40 JGAB Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c(=O)n(-c2ccccc2)n1C 9498218 JKHFUXSNQVMCAW-HHHXNRCGSA-N 483.528 3.043 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 9508638 USCQOBUMYISBFL-JOCHJYFZSA-N 491.617 3.071 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 9514185 WOMDEIAEPUZDPI-LPHOPBHVSA-N 482.968 3.269 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9549495 SMHUTJAZMOJLDR-NRFANRHFSA-N 459.502 3.228 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)COc2ccccc2OC)c2cccs2)cc1 9569334 PWYQXTBPNUBRCA-OAQYLSRUSA-N 461.561 3.476 0 40 JGAB Cc1ccc(Nc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1 9616839 QBISVTVEHCUQAG-UHFFFAOYSA-N 489.648 3.215 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9632339 MAMLINMOFYHTOU-UHFFFAOYSA-N 479.624 3.062 0 40 JGAB CCCCN(C(=O)COc1ccccc1-c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O 9662480 YHRJERIRGLAHSJ-UHFFFAOYSA-N 450.539 3.408 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)NC1CC1 9737246 LXNDJZQIKGYVBQ-GFCCVEGCSA-N 482.352 3.327 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(C)c(C)c1 9761595 GSZMBPNVJRJWGA-UHFFFAOYSA-N 462.911 3.447 0 40 JGAB CCOc1ccc(NC(=O)c2cccc3c2O[C@@H](C)[C@@H]3C)cc1S(=O)(=O)N1CCOCC1 9836631 JUDMLKOWXUXOIH-HOTGVXAUSA-N 460.552 3.243 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(OC)c(OC)cc32)cc1OC 9938691 IWJDQXVXFIKJRM-UHFFFAOYSA-N 497.548 3.342 0 40 JGAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 10022938 INOOGDHLHRZCBI-HXUWFJFHSA-N 495.992 3.038 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NC[C@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O 10244251 GHOQODMKRYZLCV-OAHLLOKOSA-N 464.547 3.263 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(C(=O)c4ccco4)CC3)cc2)cc1 10356215 KJGRQNVYSZXRMV-UHFFFAOYSA-N 467.547 3.423 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4nccs4)CC3)CC2)c1C 10672516 YZPVVTFKONJWQH-UHFFFAOYSA-N 476.668 3.126 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N(Cc1ccccc1)c1ccccn1 10814023 GNWMYFQUOAEAIL-UHFFFAOYSA-N 493.585 3.487 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1 11047457 UAGXZNMYXJFZLY-UHFFFAOYSA-N 458.584 3.067 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3Br)cc2)C[C@@H](C)O1 11621333 NHMIJEHHQJERQC-HUUCEWRRSA-N 482.400 3.298 0 40 JGAB C[C@@H]1CN(CCCNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)C[C@@H](C)O1 12544105 PPXOJISCHPGZDI-HZPDHXFCSA-N 470.570 3.416 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)N(C)Cc1ccccc1N1CCOCC1 12608589 MKHCLRSWITYQNN-UHFFFAOYSA-N 455.374 3.115 0 40 JGAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N(CCc1ccccc1)c1nc2ccccc2s1 12971854 VGYXWENTJOMFCZ-SFHVURJKSA-N 496.614 3.038 0 40 JGAB COc1ccc2cc(CN(CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498753 RFGKMFVVPOJAAC-JOCHJYFZSA-N 454.575 3.220 0 40 JGAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504809 JGJQEWUUKYVAAP-QHCPKHFHSA-N 476.512 3.010 0 40 JGAB COc1ccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1OC 13691245 PNRWMFXGTBVOPY-UHFFFAOYSA-N 468.506 3.068 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1 13986692 RRKHOHXUKVZAIZ-UHFFFAOYSA-N 455.870 3.235 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1Br 14008644 RSMYSQHYRYKCBX-PDICVPPASA-N 486.340 3.379 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(c3ccccn3)CC2)cc1 14117479 WSQNZJNXIKNOCR-LJQANCHMSA-N 459.550 3.492 0 40 JGAB NC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 14242647 RCBSNSAAHUGDGW-UHFFFAOYSA-N 497.577 3.107 0 40 JGAB COc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 14357047 FITOSPUGVKOYFF-UHFFFAOYSA-N 468.531 3.244 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)Cn2c(C)cc3ccccc32)c(=O)[nH]c1=O 14671161 KVAOUPQSTFKFIG-UHFFFAOYSA-N 489.576 3.424 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1 16009620 UQTRMPYBHWCOTJ-AVJFOWIRSA-N 473.916 3.213 0 40 JGAB CCOc1cc(C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc(OCC)c1OCC 17307044 GBEXCHNYOZQFJV-UHFFFAOYSA-N 476.595 3.001 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20008016 CIOWNGQVJVEYNN-FQEVSTJZSA-N 458.511 3.371 0 40 JGAB CC[C@H](C)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21 20153044 WPLSCDSJDKVBHL-SFHVURJKSA-N 499.011 3.218 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 20494395 NQMKIGDOYRUKDC-KRWDZBQOSA-N 481.014 3.474 0 40 JGAB COc1cc(C(=O)NCc2ccncc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254378 JJEDKAVFPUNJLI-UHFFFAOYSA-N 473.526 3.134 0 40 JGAB O=C(CN1CCN(Cc2ccccc2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 22939642 ZLPFMAZRSDRGBP-JWGURIENSA-N 499.036 3.310 0 40 JGAB O=C(c1ccc2c(c1)OCCO2)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22998591 XLDKHXKPJLZQLK-UHFFFAOYSA-N 461.490 3.325 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2CC)NC(=O)N[C@@H]1c1cccs1 24968666 MSUKTOJATSBUAA-GOSISDBHSA-N 470.576 3.441 0 40 JGAB CC(C)N(CCNC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)C(C)C 25239589 JJCGCHXLPIERRC-UHFFFAOYSA-N 479.565 3.221 0 40 JGAB C[C@@H]1C[C@H]1c1ccc(CN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C2CC2)o1 30152421 AGBFQYUEOFKREQ-AUSIDOKSSA-N 471.623 3.042 0 40 JGAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)NCc1ccccc1Cl 32615684 AGJNKBYDMNQMGR-UHFFFAOYSA-N 495.992 3.326 0 40 JGAB CCOc1ccc(-c2nnn(CN3CCC(C(=O)Nc4ccc(Br)cn4)CC3)n2)cc1 40149212 VAGGAICGPRITRC-UHFFFAOYSA-N 486.374 3.205 0 40 JGAB COc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 43771267 DYOSSRQFAAONSP-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB COc1ccc(OC)c(-c2cc(C(=O)N3CCN(C(=O)[C@H]4C[C@@H]4c4cccs4)CC3)[nH]n2)c1 49026694 CYQURUNXXONTNH-IRXDYDNUSA-N 466.563 3.244 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3[nH]ncc3c2=O)cc1Cl 51316585 AIBVYHLUMHGSOS-UHFFFAOYSA-N 485.909 3.230 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1 57315753 KIRWUWNWYPAXMO-UHFFFAOYSA-N 460.987 3.314 0 40 JGAB Cc1ccc2cc(CN(Cc3nnnn3Cc3ccccc3)C[C@H]3CCCO3)c(=O)[nH]c2c1C 57607379 JKGKDCVRRGCOAJ-HSZRJFAPSA-N 458.566 3.361 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 64986261 HLGYNJWJWGMVTQ-QFIPXVFZSA-N 482.514 3.077 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 67219061 VJSLDXCLBHGGNP-UHFFFAOYSA-N 498.499 3.337 0 40 JGAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 69605733 DFZCENMSIZDWEL-UHFFFAOYSA-N 496.585 3.348 0 40 JGAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)OCC 71195272 LUIPGEAYXWTYFZ-MRXNPFEDSA-N 477.315 3.003 0 40 JGAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 96554800 KUIVDPOJMMUWSD-PSWAGMNNSA-N 457.574 3.262 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1 101079778 NKCLRHVYLNYHIA-NMZYUWLUSA-N 457.482 3.292 0 40 JGAB COc1cc(C(=O)OCC(=O)/N=c2/sccn2Cc2ccc(C)cc2)cc(OC)c1OC 103112199 ACOMENZFPFBMQB-WCWDXBQESA-N 456.520 3.216 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CN(CCOc1ccccc1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 18073199 VQTPVHOXODZIQG-UHFFFAOYSA-N 468.531 3.045 0 40 JGAB O=C(CN1CCOCC1)Nc1nnc(SCC(=O)N(c2ccccc2)c2ccccc2)s1 19818312 BDXNBFZYNLUWEO-UHFFFAOYSA-N 469.592 3.266 0 40 JGAB COc1ccc([C@@H]2NC3=NCN(Cc4cccnc4)CN3c3nc4ccccc4n32)cc1OC 20101749 OXDLLRSEAAIRPE-HSZRJFAPSA-N 455.522 3.192 0 40 JGAB O=C(c1ccc2c(O)nc3c(-c4ccc(F)cc4)nnn3c2c1)N1CCN(c2ccccn2)CC1 21867545 IHLBKYKJJJMXSO-UHFFFAOYSA-N 469.480 3.147 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 23731497 MMLDAYCHUKOHJG-FQEVSTJZSA-N 463.644 3.015 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)Cn3nnc4ccccc43)c2)c(=O)n(-c2ccccc2)n1C 24092538 RWEKXYNNSFDARV-UHFFFAOYSA-N 481.516 3.120 0 40 JGAB C[C@H](Nc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 25212945 ANZKIMIOJBODOG-AWEZNQCLSA-N 473.473 3.045 0 40 JGAB C[C@H](OC[C@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 25699591 JMOSPGAQEXNNLU-LAUBAEHRSA-N 470.994 3.314 0 40 JGAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2n[nH]c(=O)n2CCc2ccccc2)C1=O 26268365 KDRWLFIKFLNYRL-IBGZPJMESA-N 454.527 3.267 0 40 JGAB Cc1ccc(-c2noc(COC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)cc1F 32895405 UEPBGCICSJMRGI-HZPDHXFCSA-N 489.525 3.339 0 40 JGAB CCOC(=O)[C@@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 34931398 PTPBHKHVSWNVMZ-XAUMDUMWSA-N 480.468 3.385 0 40 JGAB Cc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)c3ccccn3)[C@@H]4C2=O)c(C)c1 36351096 RQHOGDPJEYEWKI-BMILHVPESA-N 489.572 3.184 0 40 JGAB Cc1nc2ncnn2c(C)c1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57355006 ICRZVEAZPXRYBR-UHFFFAOYSA-N 455.566 3.245 0 40 JGAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCc6ccccc65)nc34)n2)cc1 57503687 BTDOCQAEGKKGEJ-UHFFFAOYSA-N 452.474 3.111 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 61949992 DREZQMJKQLWVLA-INIZCTEOSA-N 466.538 3.121 0 40 JGAB COC(=O)CNC(=O)COc1cc2c(c3oc(=O)c(Cc4ccccc4)c(C)c13)CCC(C)(C)O2 62001612 TYEJYEYCHMWDPU-UHFFFAOYSA-N 479.529 3.464 0 40 JGAB biogenic COc1cccc(CNC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1OC 67255426 ZGXPIMJEAVBELA-UHFFFAOYSA-N 499.980 3.170 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 68832090 BYGOUZZXMQCPLO-AVRDEDQJSA-N 499.011 3.289 0 40 JGAB CCOC(=O)C/N=c1/nc(SC)sc2c(C(=O)OCC)nc(Sc3ccccc3)n12 104296632 WTMAVTGBKXBWRC-JZJYNLBNSA-N 464.594 3.304 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 115251606 CFHQXNIVRHFSAT-KRWDZBQOSA-N 459.543 3.101 0 40 JGAB Cc1nn(Cc2ccccc2)c2sc(C(=O)NC[C@@]3(N4CCOCC4)CCSC3)cc12 195555334 JDXMRERITHDLCH-QHCPKHFHSA-N 456.637 3.392 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222578752 MTJXDZMXYFHWCT-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(C(=O)NCc2c(OC)cccc2OC)cc1S(=O)(=O)NCc1ccccc1 222906477 DBRGBGZJWASFQS-UHFFFAOYSA-N 470.547 3.121 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222984384 DHHDKXVSNFLPKA-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 223998806 NCBZCRJVLKLKRU-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB C[C@@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224398729 ANQQQDKUBBXRDK-QGZVFWFLSA-N 466.987 3.477 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224662454 WIDIMCKOKQIVGN-NRFANRHFSA-N 473.639 3.485 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224752859 JUYDLMLNBIPLOE-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225084622 ZDCGXNPCXPXGFV-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB CN([C@@H](Cc1ccc(I)cc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1 225159712 PYIONEFURQRPHS-HNNXBMFYSA-N 479.723 3.261 0 40 JGAB Cc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225512323 KVUVELUOVUIZEV-SFHVURJKSA-N 480.030 3.211 0 40 JGAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 225658013 QKHHFKMIBQBSJY-QHCPKHFHSA-N 488.606 3.391 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260924080 UZMROMCDEXLROY-UXHICEINSA-N 459.612 3.093 0 40 JGAB COc1ccccc1OCCNC(=O)Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21 408575057 VTXCDIWWJBITDM-UHFFFAOYSA-N 463.534 3.040 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccc(Cl)cc2)cc1 408624099 UKHHMLMYNRMMKW-UHFFFAOYSA-N 460.987 3.242 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1Cl 408658787 IWYCMLLVXZNCMR-BMHXQBNDSA-N 450.878 3.447 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408669968 WPHRHKCITVIRHC-FJFAMUBHSA-N 474.557 3.373 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Nc1ccc(F)cc1 408672758 ZWTUDFUFXLUEAW-HDLCADABSA-N 484.483 3.200 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 409265309 SCNINBVSMAGQJL-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(OCCN2CCOCC2)cc1)N1Cc2ccccc2C1=O 524735358 XMENRGGRJIIPDY-DVECYGJZSA-N 451.567 3.407 0 40 JGAB Cc1cccn2cc(COc3ccc(C(=O)N[C@@H]4CCCc5nc(O)c(C(N)=O)cc54)cc3)nc12 643251450 NJFGKQMSQKLAPY-OAQYLSRUSA-N 471.517 3.229 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cncnc2C)Cc2ccc(Cl)cc21 643565465 GNSCDRZRVDLWSB-UHFFFAOYSA-N 474.005 3.174 0 40 JGAB C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)[C@@H](CCC(N)=O)NC(=O)CCCc1ccccc1 1126208041 OFGMXFJCKINAGJ-JMUQELJHSA-N 453.558 3.303 0 40 JGAB Cc1cc(S(=O)(=O)N(CCc2ccccc2F)Cc2ccc3c(c2)OCO3)ccc1-n1cnnn1 1333306 SGJNQJOHYZTTGB-UHFFFAOYSA-N 495.536 3.272 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3cccc(C(C)=O)c3)n2)cc1 1358073 DGLMKBQZBLTZPF-UHFFFAOYSA-N 470.489 3.442 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O 1973362 GVNOSNLKPRGNQZ-UHFFFAOYSA-N 465.289 3.421 0 40 JGAB O=C(CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N[C@@H]1CCCC[C@H]1Cc1ccco1 2090363 ZJICNKCZIROPSX-BPBCIEFSSA-N 451.567 3.085 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2ccc([C@H]3NC(N)=Nc4nc5ccccc5n43)o2)cc1 3214820 SCMXENAGYDYVHE-NRFANRHFSA-N 464.551 3.423 0 40 JGAB O=C(NCC(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 4388520 CJAAXOOTFVSSKN-ZJSXRUAMSA-N 485.556 3.346 0 40 JGAB COC(=O)[C@@](Cc1cc(OC)c(OC)c(OC)c1)(NC(=O)c1ccccc1)P(=O)(OC)OC 5809432 GNYIUMVGFLUOIK-QFIPXVFZSA-N 481.438 3.040 0 40 JGAB CCOC(=O)c1c(-c2ccccc2)n(S(=O)(=O)CC)c2ccc(NS(=O)(=O)CC)cc12 6142912 LYSACFZUKRVMSA-UHFFFAOYSA-N 464.565 3.444 0 40 JGAB C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NCc1ccc2c(c1)OCO2 8629857 JDLYRXHVNKUXHS-LBPRGKRZSA-N 474.922 3.261 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2SCC(N)=O)ccc1Cl 8754402 XLNMFFFXXSPYAY-UHFFFAOYSA-N 455.989 3.200 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(Cc3ccccc3)n1C)n2CCC 9129791 FSXYUEYRPOSBBE-UHFFFAOYSA-N 467.599 3.108 0 40 JGAB O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9257817 FNHBJEJSKZPHHF-UHFFFAOYSA-N 486.623 3.017 0 40 JGAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2Cl)cc1 9316937 BPYGYVOJNRNYDR-UHFFFAOYSA-N 479.027 3.410 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 9341716 LZIDJLMFECEWGS-QTDGGUCWSA-N 487.434 3.469 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc1 9660686 MHRGZFQGFAOGOZ-UHFFFAOYSA-N 492.919 3.075 0 40 JGAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)cc1 9661221 DAPDIXGDZWJOKC-UHFFFAOYSA-N 473.468 3.475 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1 9740845 OHBWJKNDMWNBON-HXUWFJFHSA-N 485.967 3.444 0 40 JGAB Cc1cc(C)n(CCCNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)n1 9767548 RJNOLXKCHUJTSD-UHFFFAOYSA-N 484.578 3.282 0 40 JGAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 9812966 RIWNJGCNIBPPQD-INIZCTEOSA-N 451.527 3.231 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9864617 WVURZCGBBZYZFN-JOCHJYFZSA-N 453.564 3.325 0 40 JGAB Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)c1 10219617 IMOZCLDXDQEMQZ-UHFFFAOYSA-N 487.585 3.389 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[C@H](C)C2 12780065 KLUDRMAZNNUPJO-HNNXBMFYSA-N 492.619 3.323 0 40 JGAB COCc1c(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)cc2)sc2cccc(F)c12 12907279 NORIKODCTNROAV-UHFFFAOYSA-N 479.551 3.318 0 40 JGAB C[C@@H](NC(=O)CCSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)c1ccccc1 12916136 SOSMQALNMPNLHB-CYBMUJFWSA-N 451.552 3.052 0 40 JGAB COc1cccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 13503672 YUEQFJREOOMTRC-UHFFFAOYSA-N 460.534 3.467 0 40 JGAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)o1 13506642 IAEAGSHJSBGBMI-QFIPXVFZSA-N 453.495 3.333 0 40 JGAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ncccn3)CC2)c1 14118361 FLQFSGNUZDVOPD-UHFFFAOYSA-N 454.534 3.359 0 40 JGAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 14241983 LRVIOXUHZRTTJB-MYUZEXMDSA-N 471.513 3.110 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1coc2cc(C)c(C)cc12 14373890 FKCTXRZSJZGPGD-UHFFFAOYSA-N 458.536 3.260 0 40 JGAB Cc1ccc(N2C[C@H](NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1C 15391549 CQPJTGPOJMCRGR-HXUWFJFHSA-N 455.580 3.013 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)sc(C)c1-c1ccccc1 16629254 AKZHIXISTWXINS-LJQANCHMSA-N 485.606 3.162 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)CC1 16973341 PKFRDGKEOBCKAC-UHFFFAOYSA-N 452.511 3.108 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1ccccc1)OCO3 19940482 PBQKSVMSDZAHLS-UHFFFAOYSA-N 480.590 3.178 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1 21707452 SGNJJZPUNQLIFO-UHFFFAOYSA-N 483.011 3.121 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1OC 22246597 VYXXLYATOREZSO-QFIPXVFZSA-N 468.575 3.252 0 40 JGAB CC(C)C(=O)NCCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 23327422 WAAHAHJRXKYBCU-UHFFFAOYSA-N 472.394 3.225 0 40 JGAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc3c(c2)OCO3)cs1 23968601 AYINUQACHOHEKS-UHFFFAOYSA-N 462.531 3.129 0 40 JGAB COc1cccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)c1OC 29118917 VQKNFAXDXUUTTJ-GOSISDBHSA-N 451.445 3.442 0 40 JGAB COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(CCC(C)C)C4=O)c3c1OCO3)CCN(C)C2 32124492 NXXSTGITQQJMRQ-UHFFFAOYSA-N 479.533 3.306 0 40 JGAB biogenic CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc4cc(C)nn4c3C)CC2)cc1 32900211 KADVJXUCOGRECQ-INIZCTEOSA-N 455.584 3.006 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 35343765 GAGJSDDMLPTKKQ-HNNXBMFYSA-N 499.618 3.324 0 40 JGAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C(F)(F)F)c4)n3)c(C)n2)CC1 36235721 RULAOBNTNQVASS-UHFFFAOYSA-N 459.476 3.440 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccccc2CC(N)=O)cc1OC 40090330 JQWOEANBMONACT-UHFFFAOYSA-N 463.490 3.001 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)N[C@H]1CCc2ccccc21 57494127 FCPZZSXDLZOPPE-SFHVURJKSA-N 451.573 3.333 0 40 JGAB COC(=O)[C@H]1CCCCN1Cn1nc2n(Cc3ccccc3OC)c(=O)c3ccccc3n2c1=S 62271401 KQDVINWUUORIAR-HXUWFJFHSA-N 493.589 3.222 0 40 JGAB Cc1cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccco3)c(=O)c2[nH]1 67236490 WLWYUVFZMQUQAU-UHFFFAOYSA-N 452.492 3.176 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1OC 67689468 YEMFQBRDUXXMIJ-UHFFFAOYSA-N 493.947 3.199 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1 67689505 YLXHIDJPOCIPMR-UHFFFAOYSA-N 477.542 3.283 0 40 JGAB CCOC(=O)/C=C1/SCC(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 97998938 NDFKECKJORFAJF-KGENOOAVSA-N 497.598 3.466 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)N1CCOCC1 113943684 JSWHNKVBYQWWRU-UHFFFAOYSA-N 485.606 3.140 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1Cl 222534199 CNOZWWCZXSSRNO-OAHLLOKOSA-N 482.986 3.083 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1ccc(C)c(C)c1 223234687 JANIAMOUDLVTDG-IBGZPJMESA-N 460.596 3.143 0 40 JGAB CC(C)(C)c1ccc(-c2noc(CNC(=O)CN(Cc3ccccc3)S(C)(=O)=O)n2)cc1 223556032 CLIGEVLYLRBIAK-UHFFFAOYSA-N 456.568 3.112 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223691622 JKMOBFHQKDLOER-NRFANRHFSA-N 491.629 3.356 0 40 JGAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)O)cc1 223733363 RMTVSLOVWLHRFT-FCHUYYIVSA-N 464.547 3.496 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1Cl 223875200 WNNZLEJDMBACGN-UHFFFAOYSA-N 450.995 3.105 0 40 JGAB CN(CC(=O)NCc1cccc(CN2CCCC2)c1)S(=O)(=O)c1ccc2ccccc2c1 224627874 AZARLQZIKBDYQN-UHFFFAOYSA-N 451.592 3.373 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225172822 CPJCSMVKOKOUOS-QFIPXVFZSA-N 459.612 3.095 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 226057432 JXDHRQSFQDYQND-UHFFFAOYSA-N 476.530 3.191 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1Cl 260930907 LAKKAFCLZSDZRY-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260981044 ODABBPDCEDBVCU-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260990442 PXXDENJVHHPQCU-CVDCTZTESA-N 489.638 3.183 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 261107088 XGOPKISQEUFECH-GOSISDBHSA-N 477.602 3.232 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OCC 408587263 SPXNPWBDGFDITN-UHFFFAOYSA-N 480.495 3.028 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)cc2)c1 408592074 NPTZUEIVXCIKAV-UHFFFAOYSA-N 469.519 3.472 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(Cl)c1 408636409 PYABYVYBCVZBTF-UHFFFAOYSA-N 485.002 3.173 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1cccc(Cl)c1 408656049 FGLIKROWSDQGLJ-FJAKRLOMSA-N 450.878 3.447 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)cc1 408659918 TVNRGHIXQHIBFH-NSHDSACASA-N 484.723 3.322 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408663026 NILKHTYLRFXKSK-UXPWSPDFSA-N 460.486 3.109 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)c(Br)cc1OCC(=O)OC 409233297 URWLIIJJWZLBSW-CXUHLZMHSA-N 488.356 3.472 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)CC1 409375294 INGDWYSDXYMZTF-UHFFFAOYSA-N 474.579 3.285 0 40 JGAB C[C@@H](NC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2c(c1)CCC(=O)N2 504761644 CUONRPQPYKRMBD-MRXNPFEDSA-N 456.506 3.312 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 585269130 MIUVLXOMVSTTCG-JOCHJYFZSA-N 482.986 3.083 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1ccnc1 585273082 AEPURPINXLUQQC-VWLOTQADSA-N 487.984 3.266 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3n[nH]c4ccccc34)CCO2)C1=O 643555770 BOMXDKIUWGPIMW-HHHXNRCGSA-N 476.577 3.428 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccnn3C)CCO2)C1=O 643557637 YTALGCQQENHLIE-AREMUKBSSA-N 468.598 3.065 0 40 JGAB COc1cccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)c1 643573493 WILMKAUHWCOOAG-UHFFFAOYSA-N 460.530 3.355 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(Cl)cc1)C2 1549167977 SDSQMSPUSRIHJK-HSZRJFAPSA-N 467.997 3.401 0 40 JGAB Cc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)c2=O)s1 1615608609 UFZWEBZBITUXPQ-MXZLHCBYSA-N 486.703 3.445 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 880044 KPLNJNNMPLUIQS-UHFFFAOYSA-N 472.655 3.268 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc12 914746 SPKFNQVPUWZJBY-UHFFFAOYSA-N 454.470 3.347 0 40 JGAB CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 1082863 MABQMQKDSPCURQ-UHFFFAOYSA-N 454.387 3.161 0 40 JGAB biogenic CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374466 FERWITASQSLDEE-HSZRJFAPSA-N 490.564 3.240 0 40 JGAB CCOC(=O)c1c(C(=O)OCC)c(N)c2c(=O)n(-c3ccc(Cl)cc3)nc3c2c1SC3=O 2141464 PPVDGXMSBFSGSV-UHFFFAOYSA-N 473.894 3.221 0 40 JGAB CCOC(=O)CN(C(=O)COc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2267322 PRSUEGRFLJBGFF-UHFFFAOYSA-N 460.335 3.461 0 40 JGAB O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1ccc(I)cc1 2582347 NCXWOYUIWARPJU-UHFFFAOYSA-N 451.333 3.128 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc3ccccn23)cc1 3356434 SFGCIGVUAVTMEH-UHFFFAOYSA-N 461.547 3.441 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccc2c(c1)OCO2 3447996 YPAXTLQMTKQZRA-MRXNPFEDSA-N 465.369 3.346 0 40 JGAB CC(=O)OC[C@H]1O[C@@H](Sc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4353117 LSNHGJLDZWNVLR-FFYZIMEISA-N 490.530 3.015 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 8686707 UVQHRSJQEDTODE-UHFFFAOYSA-N 495.667 3.478 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 8778365 LDVAZXKOCURYGH-CQSZACIVSA-N 453.545 3.485 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccccn3)cs2)c1 8850041 IQYVVBFEPRQGRO-UHFFFAOYSA-N 455.565 3.086 0 40 JGAB CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O 8876841 LSCLRBHBXHQEAW-BVSLBCMMSA-N 480.565 3.016 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 8966117 RAYPDTHHIWPHJA-UHFFFAOYSA-N 497.661 3.089 0 40 JGAB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCCCC[C@@H]43)C2=O)cc1OC 9129074 NHYVUMMNMSVCFJ-KCWPFWIISA-N 477.561 3.316 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccccn5)CC4)c12)OC(C)(C)CC3 9135279 NLRYRMMQBQZBIU-UHFFFAOYSA-N 463.534 3.328 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC[C@@H]3c3cccs3)CC2)cc1 9218179 TTZSVMASQPKJQL-HXUWFJFHSA-N 475.636 3.033 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 9461764 BHPLIEJHEHUWDG-MKXGPGLRSA-N 499.752 3.455 0 40 JGAB Cc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519674 LIVGDQMCLWZKRQ-UHFFFAOYSA-N 453.564 3.375 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 9562140 YRCDDVYVFJGEST-KPZWWZAWSA-N 455.296 3.039 0 40 JGAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9744784 RKZOAPDOAQLHCW-LJQANCHMSA-N 476.499 3.357 0 40 JGAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2C)no1 9766641 CVAFZSWLLWMPTM-BJMVGYQFSA-N 486.569 3.466 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2c(F)cccc2Cl)c1 9910131 MEPMVEAJKXZRKW-UHFFFAOYSA-N 497.036 3.443 0 40 JGAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2cccc(Cl)c2)C(=O)N(C)C1=O 9974237 MHWWSHKVBDPIHO-UHFFFAOYSA-N 458.927 3.386 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10335315 GGBCJVZROGUSLP-UHFFFAOYSA-N 467.547 3.424 0 40 JGAB COC(=O)C[C@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)cc1 11670663 WAHFVXWKBQLPRH-SFHVURJKSA-N 481.368 3.023 0 40 JGAB O=C(Cn1cc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)c2ccccc21)N1CCOCC1 12225960 JKSTZSGSRMKRFG-UHFFFAOYSA-N 466.481 3.493 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccco3)N(C)C)c2)cc1 12535955 LENKXBZOKMPQMN-NRFANRHFSA-N 457.552 3.430 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C12CC3CC(CC(C3)C1)C2 12539706 JPFIWMCXGUVIDM-VHZANUCASA-N 482.577 3.075 0 40 JGAB CCC[C@@H](NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1 12633167 FHPVMRZPORNNIQ-WIYYLYMNSA-N 476.668 3.156 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CC[C@@H]4CCCC[C@H]4C3)CC2)c(C)c1 12678377 BYKZNCHPEJZLIE-GOTSBHOMSA-N 489.682 3.264 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1 12734029 FPRXXSDNIQIKMW-UHFFFAOYSA-N 454.504 3.149 0 40 JGAB O=C(NCc1ccccc1OC(F)F)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12827467 UEJXGGWXXMDLFN-UHFFFAOYSA-N 470.402 3.277 0 40 JGAB COc1ccccc1CCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 13134337 DVESHEBEWMXVNK-JOCHJYFZSA-N 494.617 3.480 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NC[C@H]1CCCO1 13501957 OWXLIBXLPYYONJ-MRXNPFEDSA-N 484.500 3.209 0 40 JGAB CC(C)[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503124 ZYYAUYWLEWMPOI-FQEVSTJZSA-N 483.631 3.134 0 40 JGAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 13565228 GWSCHENVWNVRQF-GOSISDBHSA-N 472.592 3.404 0 40 JGAB O=C(NC[C@H]1CCCO1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1 13610059 BXKMFDFIHCCCLK-GOSISDBHSA-N 479.396 3.499 0 40 JGAB COc1ccc(-c2noc(Cn3nc(C)c(S(=O)(=O)N4CCc5ccccc54)c3C)n2)cc1 13986880 MWWWWGJGCTXRME-UHFFFAOYSA-N 465.535 3.358 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ncnc3c2cnn3C)CC1 14856525 XBOFRAUEFOHTSV-GFCCVEGCSA-N 467.883 3.185 0 40 JGAB COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)cc2ccccc12 15721355 GTCAXNMYHHVBSK-NRFANRHFSA-N 463.538 3.345 0 40 JGAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N[C@H]1CCS(=O)(=O)C1 16046581 OKOIIOSYVSQRHY-INIZCTEOSA-N 458.923 3.015 0 40 JGAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948475 LXEHBUYZBQHZLP-UHFFFAOYSA-N 491.525 3.206 0 40 JGAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077869 RWMCWOZXDQLAJA-UHFFFAOYSA-N 484.559 3.010 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Nc3cc(C(C)(C)C)nn3[C@H]3CCS(=O)(=O)C3)CC2=O)c1C 23361004 YZDFFUQQOTZZRJ-MSOLQXFVSA-N 472.611 3.149 0 40 JGAB CCOc1ccc([C@H](CNC(=O)NCc2ccc(NC(=O)C3CC3)cc2)N2CCOCC2)cc1OC 25139884 ZPTKREYTFSOLQJ-QHCPKHFHSA-N 496.608 3.315 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 25499818 NAVNRFMBVZSVBZ-OAQYLSRUSA-N 461.543 3.352 0 40 JGAB O=C(c1ccc2[nH]cnc2c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 26984029 IVLPKCPCVDPRMS-UHFFFAOYSA-N 472.876 3.382 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)Cc1ccco1 30472015 CZKANFXLZPVIOJ-JXMROGBWSA-N 456.520 3.136 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3nc(-c4cccc(OC)c4)no3)n2c1 32858536 ADSXCZMPJXCSMH-UHFFFAOYSA-N 474.568 3.111 0 40 JGAB O=C(CNc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC2CC2)c1 32865779 AQLHLMLCKWOQFA-UHFFFAOYSA-N 486.528 3.288 0 40 JGAB CCN(CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C)Cc1nc2ccccc2c(=O)[nH]1 36384674 PLBDAIPQWIJZNA-UHFFFAOYSA-N 450.930 3.438 0 40 JGAB COC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCN(c4ccccn4)CC3)nc2c1 49006468 IIIGDJLZZOTYIO-UHFFFAOYSA-N 473.508 3.092 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccccc1F 67317573 BBPPEUADLOWOCC-UHFFFAOYSA-N 452.408 3.437 0 40 JGAB Cc1ccc(OCCc2nnc(NC(=O)CCN3C(=O)c4ccccc4C3=O)s2)cc1C 95116430 JSLKCLJIHJMCMK-UHFFFAOYSA-N 450.520 3.401 0 40 JGAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCC[C@H]1C 108857856 ZZVBLPZRUFNJPW-LQWHRVPQSA-N 450.601 3.349 0 40 JGAB C[n+]1ccccc1CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195803824 XNAZDUVJWKSZKR-UHFFFAOYSA-N 471.212 3.224 0 40 JGAB COC(=O)CSc1nnc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)s1 223152271 HIAUSZXUAMYAFP-UHFFFAOYSA-N 458.968 3.446 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223253585 NZMUDAIQIRJKLA-IBGZPJMESA-N 491.629 3.488 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223563238 BQYHJNXFKTXMLI-HXUWFJFHSA-N 473.639 3.438 0 40 JGAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224310843 HALMGTDAMJHDHU-UHFFFAOYSA-N 493.434 3.276 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccccc1C)CN2S(=O)(=O)c1ccccc1 224495703 UNIREYJRNGOJIT-XMMPIXPASA-N 466.559 3.455 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(Br)cc1 224599010 JQJZAVBPBDXZSI-UHFFFAOYSA-N 480.428 3.127 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224624935 GAVFJAUEPBTJGI-INIZCTEOSA-N 483.993 3.187 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225735853 ANTMJUCYEBVWEA-QGZVFWFLSA-N 461.584 3.408 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(C)c1 225777188 GUBYJJLZJPUTJA-UHFFFAOYSA-N 476.551 3.128 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 225930890 BLTZJKFWCXZDRA-HDICACEKSA-N 470.643 3.291 0 40 JGAB Cc1ccc(=O)n(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257232130 GJNUCJFUPUWDRI-SFHVURJKSA-N 466.973 3.134 0 40 JGAB O=C1CCCC[C@]2(CN(C(=O)c3ccc(-n4cccn4)nc3)C[C@H]2c2cc(F)cc(F)c2)N1 257322061 WELJQJRNYIEVJJ-GBXCKJPGSA-N 451.477 3.214 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260935878 BXTARSXEAUTVDG-LJQANCHMSA-N 489.613 3.376 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260936572 YWKBWYKSEAERSE-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408652241 FZURABOAHLGJDN-SFHVURJKSA-N 468.506 3.185 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)c1 408660508 LVKXLVPQJIJESP-ZKZIVCHGSA-N 472.497 3.386 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)CC1 409027768 HBHPYRONFSYADU-UHFFFAOYSA-N 458.580 3.300 0 40 JGAB NC(=O)[C@H]1CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc3ccccc3c2)C1 517804471 PXANCNVWIIUKHC-SQJMNOBHSA-N 468.557 3.386 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)C1=O 643555796 FQGUWDOOICLQPL-HHHXNRCGSA-N 480.609 3.154 0 40 JGAB COCC12CCCCN(C(=O)c3cncnc3)CCOc3ccccc3C(=O)N(CC1)CC2 643579270 ZODGQJUSSKHNAC-UHFFFAOYSA-N 452.555 3.051 0 40 JGAB COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)N4CCc5ccccc5C4)n3)cc2)cc1 1339613 ZPXAPVWZCAKPNE-UHFFFAOYSA-N 468.517 3.186 0 40 JGAB COc1cc2c(cc1OC)[C@@H]1Cc3c(cnc4cc(-c5cnn(C)c5C(F)(F)F)nn34)C(=O)N1CC2 1393603 CZUDKWUMDPRZRF-KRWDZBQOSA-N 498.465 3.462 0 40 JGAB CCOc1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1C(=O)Nc1ccc(C2=NCCN2)cc1 1691645 VLMWQXNBFRIOBW-UHFFFAOYSA-N 496.571 3.290 0 40 JGAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc23)cc1 2122836 PZPRROWFZIHKFZ-IBGZPJMESA-N 457.504 3.170 0 40 JGAB biogenic CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2130349 OTNUSLLCPRSWQE-ASSNKEHSSA-N 464.474 3.122 0 40 JGAB biogenic CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2nc3c(cc2c1=O)COC(C)(C)C3 2395796 ZTOBJUXUSJAAAL-UHFFFAOYSA-N 484.578 3.411 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(C(C)=O)ccc3OC)n2N)c1 3295765 AUXXCPUNGSPDEP-UHFFFAOYSA-N 489.623 3.193 0 40 JGAB C[C@@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C 3331118 BHQRFNRWOKGJFU-INIZCTEOSA-N 450.568 3.026 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)sc(C)c1C 4411260 FOWPULQWKRBXLG-UHFFFAOYSA-N 475.552 3.019 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 6489345 CYZKXSKOGRBYBN-YMFQVDJJSA-N 468.962 3.460 0 40 JGAB C[C@@H]1Sc2ccc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cc2NC1=O 8770994 MLVIQTSEAQEUHV-HNNXBMFYSA-N 472.526 3.260 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)nn12 8832749 UNSVXKJRMLXDRX-UHFFFAOYSA-N 482.591 3.237 0 40 JGAB O=C(Nc1ccc2c(c1)CCC2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9256906 AQDWVVITIQCDIM-UHFFFAOYSA-N 456.564 3.376 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCn1cnc2ccccc21 9336380 MOHIGMHOCRYXBB-UHFFFAOYSA-N 470.595 3.430 0 40 JGAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)cc1Cl 9410221 FYHBBOBLUORCEJ-UHFFFAOYSA-N 498.432 3.217 0 40 JGAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3cc(OC)cc(OC)c3)nnc12 9431468 SRKGAWKJHRJFEH-UHFFFAOYSA-N 455.540 3.494 0 40 JGAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1 9445449 FPRGELSAIIICFG-UHFFFAOYSA-N 457.552 3.413 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c(C)c1 9577675 UFUPFPPUKYBVOS-HHHXNRCGSA-N 472.545 3.287 0 40 JGAB CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 9612917 FAYDGMCEIJFWKP-CYBMUJFWSA-N 478.979 3.419 0 40 JGAB O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC(=O)NCc1ccccc1 9613489 RHYMOYIBTYQKEE-CCEZHUSRSA-N 493.541 3.282 0 40 JGAB CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1 9632414 DGKFONPBJMVRTQ-UHFFFAOYSA-N 485.635 3.500 0 40 JGAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9640702 GLDJZEVMUBRQMQ-PIKZIKFNSA-N 499.523 3.435 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 9831887 ASRYOLZYDFCCNH-UHFFFAOYSA-N 450.564 3.205 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCCCC2 10021557 CCSOCAQNBLTHFE-UHFFFAOYSA-N 486.468 3.166 0 40 JGAB NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 11179902 DCXHNSJSEZIQRZ-IBGZPJMESA-N 464.478 3.031 0 40 JGAB COC(=O)[C@@H](CC(C)C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 11259231 UUCYXNQUJCYOIO-QGZVFWFLSA-N 498.951 3.463 0 40 JGAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1 12411896 UCRMUCRRFIYZTR-SFHVURJKSA-N 474.970 3.230 0 40 JGAB Cc1cc(NC(=O)c2ccc(Br)o2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444299 CSGUERGXAJLHRO-UHFFFAOYSA-N 480.282 3.211 0 40 JGAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1 12477030 XCLLANLEFGNOPO-IBGZPJMESA-N 465.579 3.435 0 40 JGAB O=C(CSc1nccn1-c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12506810 FLFVMMFPYBIVJP-OAQYLSRUSA-N 498.992 3.129 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)c1OC 12544901 IPNTUWIQTLFEDH-BJMVGYQFSA-N 483.502 3.250 0 40 JGAB COc1ccc(CN(C)C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2C)cc1F 12636097 ASAHQJNVNSSHNK-UHFFFAOYSA-N 485.585 3.311 0 40 JGAB COC(=O)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=S)N(C)[C@@]1(O)c1ccc(Cl)cc1 12643407 LANPLEMIQYLYRX-RZQQEMMASA-N 453.347 3.058 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1c(Cl)cccc1C(F)(F)F 12777594 XEIQGWWIKLYYGG-UHFFFAOYSA-N 475.920 3.445 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccncc2)CC1)c1ccc(F)cc1 12786313 MKISYVIUVQPNSL-VWLOTQADSA-N 471.536 3.392 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 12883123 MLZGWLQDDLMNDO-BJLQDIEVSA-N 489.613 3.076 0 40 JGAB biogenic CN(C)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1Br 12913175 PYSJWCCRXVJWAY-QGZVFWFLSA-N 495.395 3.448 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C1=O 13129332 MGTYKNIUZVFJHW-MUUNZHRXSA-N 485.540 3.454 0 40 JGAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499590 CODOBWPOQRSYOQ-REWPJTCUSA-N 496.612 3.217 0 40 JGAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3)CC2)cc1OC 13505084 DVKXMDZSDXRRQR-DEOSSOPVSA-N 460.538 3.243 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)cc1 13565365 OTFAIWGPOMAZDL-UHFFFAOYSA-N 487.647 3.285 0 40 JGAB O=C(COCC(=O)Nc1ccc(OCCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2 14008817 MDZFEMLVDXJEBO-UHFFFAOYSA-N 462.502 3.308 0 40 JGAB COc1cc(C[C@H]2CC(CNCc3ccccc3-n3ccnc3)=NO2)c(OC)c2c1OCO2 15084041 JXUYQGQOFRBGCM-IBGZPJMESA-N 450.495 3.095 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 16000543 CKAWNPBNFHFCGF-UHFFFAOYSA-N 477.542 3.132 0 40 JGAB O=c1nc2s/c(=C\c3cccc(Br)c3)c(=O)n2nc1Cc1ccc(Cl)cc1 16735603 OOWSNRLYLOWUBK-YBEGLDIGSA-N 460.740 3.066 0 40 JGAB CCn1cc(C(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838977 CHYYPNXKNNUZPX-UHFFFAOYSA-N 475.593 3.414 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccccc4F)n3n2)cc1OC 16960119 YYWGYASSHBSSEN-UHFFFAOYSA-N 462.528 3.135 0 40 JGAB O=C(NCCSCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 18105580 KXWDEIBMYGBUPM-UHFFFAOYSA-N 455.001 3.024 0 40 JGAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CN2CCOCC2)cc1 20025357 FRDWSBRBSQLYJH-NRFANRHFSA-N 458.356 3.468 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1OC 20036656 VWNCECNQSFJBQS-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB CN1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 20393817 BJRZZELOBHAQEU-UHFFFAOYSA-N 491.038 3.039 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C 20493402 MVOWZLMVKCNFQK-UHFFFAOYSA-N 462.553 3.012 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 21032118 OUUHQGCKVLXGOF-NRFANRHFSA-N 474.579 3.231 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1OC[C@@H]1CCCO1 21843390 RKCUGEIGCLDPKM-KRWDZBQOSA-N 454.508 3.088 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)no1 22785737 DCXNNLRYNDSZSZ-CQSZACIVSA-N 484.607 3.154 0 40 JGAB Cn1ncc2c1CCC[C@H]2NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 24987544 ZRKAEGHQPKBAJJ-QGZVFWFLSA-N 470.517 3.033 0 40 JGAB CCN1CCC(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)CC1 27240940 RZZHRHPRWUAQRF-SFHVURJKSA-N 468.627 3.298 0 40 JGAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ncc(Br)cn2)CC1 32093828 SCSSWCATWGHHDR-INIZCTEOSA-N 495.175 3.431 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccco3)n2)cc1 32616066 FLSWHODOJHWCCO-QGZVFWFLSA-N 480.546 3.298 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)OCc3nc4ccccc4nc3C)CC2=O)cc1 32672161 MAKWALQNKNQFNC-SFHVURJKSA-N 496.589 3.065 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc(NS(C)(=O)=O)cc1 32926625 PQOREEIUGCZMMB-KRWDZBQOSA-N 487.603 3.374 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C=O)cc1S(=O)(=O)Nc1ccccc1F 32932381 KXRDPWSXDNUBGS-UHFFFAOYSA-N 489.550 3.255 0 40 JGAB CC(C)NC(=O)N(C)c1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 32937571 SNZCQSRBLQSLPY-UHFFFAOYSA-N 453.948 3.120 0 40 JGAB CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(C)cc2)s/c1=C\C(=O)c1ccc(Cl)cc1 33575843 ZDJNVMYGOBWCEB-FKRBPHJHSA-N 469.006 3.279 0 40 JGAB COC(=O)c1c(NC(=O)CCn2c(=O)cc(C(F)(F)F)c3cn(C)nc32)sc2c1CCC2 36621294 CNXKBHXQGHLPPA-UHFFFAOYSA-N 468.457 3.119 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 38834506 FJPMKVJSSJHATL-GOSISDBHSA-N 452.916 3.073 0 40 JGAB CCCC(=O)Nc1nc2ccc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2s1 40146649 QYSIUACBDHBTFB-UHFFFAOYSA-N 453.567 3.239 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(Cl)cc1Cl 44900782 UGOASJWBGURTPR-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB O=C(Cn1nc(-c2ccccc2)oc1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57369395 OTPZALVSCPFPOV-UHFFFAOYSA-N 469.545 3.464 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1 58974916 AIZNQWQNQLSBNA-UHFFFAOYSA-N 455.530 3.044 0 40 JGAB COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)c4cccc(OC)c4)c3=O)n2)cc1 62728321 XGTHLSGURPKCOW-UHFFFAOYSA-N 498.495 3.162 0 40 JGAB COc1cccc([C@H](C)NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67197330 IXPARMRLHAHGRO-AWEZNQCLSA-N 482.338 3.207 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)[C@H]2[C@H]3C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]3[C@H]42)cc1 100564987 IVWWHGYUROBTMI-JPVWBJHGSA-N 452.510 3.277 0 40 JGAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1 138952847 KDVFHGADRZPLHX-FQEVSTJZSA-N 487.512 3.463 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1 214307629 HRLNCXROXLHECG-KGENOOAVSA-N 468.531 3.169 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222816800 RDGBOKFVCUPOEP-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223122525 ZOWPURFCHWSBQT-IBGZPJMESA-N 496.029 3.058 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223411018 ABPXGKQXWQWIAD-JOCHJYFZSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223676217 YQMZCRFQEOSTED-HXUWFJFHSA-N 481.618 3.322 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224122811 YNBHEWLAUJFVHG-IBGZPJMESA-N 477.602 3.090 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 224522828 RXHSZTNCGSBANQ-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224990991 OWVMJHWNECBBOY-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@@]23C(=O)Nc2ccc(F)cc23)c1 229701365 YGRNLWVYLCUAOU-XBCBRRGRSA-N 459.543 3.360 0 40 JGAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C(=O)N1c1ccc(F)cc1 247703670 BRBRZCNNNUKVTD-SBFWRKJZSA-N 479.471 3.301 0 40 JGAB COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 254698548 NJTSAJPGSSKIGC-FQEVSTJZSA-N 454.548 3.269 0 40 JGAB Cc1ccc(OCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256028010 NWVNYSGZRPZWBS-ISKFKSNPSA-N 475.497 3.346 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(N)=O)CC2)c1 257341934 ZMMCHJKXIUIEQY-UHFFFAOYSA-N 466.987 3.382 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260855980 IABQAVULVPGCLT-HSZRJFAPSA-N 473.639 3.349 0 40 JGAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 408602713 IVBKPMLDIAXWGU-OAQYLSRUSA-N 493.629 3.296 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408656866 HSFQOGANXXRLGZ-YSWUJHBYSA-N 474.513 3.189 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCCCC1 408693004 AUTWUQXOWBQPJI-UHFFFAOYSA-N 478.014 3.486 0 40 JGAB COc1cc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(OC)c1OC 409019843 YHMZWGYATBMYBI-UHFFFAOYSA-N 485.556 3.053 0 40 JGAB Cc1nonc1NC(=O)CN1CCC[C@@H]1c1csc(NC(=O)c2ccc(Br)cc2)n1 585271649 IBILWLRXEZEGHN-OAHLLOKOSA-N 491.371 3.625 0 40 JGAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CNCc2ccc(C(F)(F)F)cc2)[C@@H](O)C1 585285864 UPADIUVWAGVBRB-FPOVZHCZSA-N 456.892 3.015 0 40 JGAB Cn1cncc1CN1CCCCOCCNC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 2037988743 GTXLNCMAOKYNKY-QHCPKHFHSA-N 462.594 3.453 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NC[C@H]1CCCO1)C1CCCCC1)OCCO3 891170 ZNLQSDYBBQLYGZ-LJQANCHMSA-N 457.596 3.488 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1OCC 2633379 KSOLOONYIACZHW-UHFFFAOYSA-N 470.341 3.464 0 40 JGAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(C(=O)c2ccco2)CC1 2694345 OEOYDCWCVZIMCL-UHFFFAOYSA-N 456.524 3.101 0 40 JGAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOc2ccccc2)cc(Br)c1O 4083958 AUUUGQXRYKBRHV-SFHVURJKSA-N 477.311 3.413 0 40 JGAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1 6288091 DCMCNGLZCKEXCM-UHFFFAOYSA-N 480.375 3.170 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2ccccc21 8670815 LOQNBSAHBPBTMV-UHFFFAOYSA-N 483.015 3.317 0 40 JGAB O=C(NCc1nnc2n1CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 8778953 KDGTUFMLFRHWFN-UHFFFAOYSA-N 466.350 3.262 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)CC1=O 8830520 OCSPJUZIXYIJDY-GFCCVEGCSA-N 474.593 3.025 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 8862431 NQRAVJNWBKVRLS-UHFFFAOYSA-N 458.566 3.357 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9076681 UXQCGCAOWPKWTJ-MUUNZHRXSA-N 485.540 3.454 0 40 JGAB CCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9415839 BIKKWYVCACEBGJ-FQEVSTJZSA-N 492.619 3.073 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1 9493212 OZLCPUFPEDLEQZ-KADSFNECSA-N 479.302 3.297 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713426 BEALNOGAHFFYST-UHFFFAOYSA-N 479.924 3.114 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2C)c(C)c1 9746374 IHEKNKYTOARREY-HSZRJFAPSA-N 485.650 3.286 0 40 JGAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 9913612 ATVSLQDGNFWMKP-CYBMUJFWSA-N 450.582 3.173 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1ccc(C)cc12 9925799 ISINRVSZRFTGSV-JOCHJYFZSA-N 472.954 3.229 0 40 JGAB Nc1ccn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1 9968819 UMNYJPCGTIVVSZ-DGWZTRNLSA-N 469.541 3.483 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)cc1OC 9969933 DTBSKXUUORAOQY-UHFFFAOYSA-N 495.966 3.416 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)CC1 10489894 MQNPORORBPWAQC-HXUWFJFHSA-N 489.667 3.275 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(C(F)(F)F)cc1)n2CCC 12556651 QPWIKEMCDSKMNZ-UHFFFAOYSA-N 452.433 3.472 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(F)cc1Cl 12591196 SHLDMSOTFKLWDT-UHFFFAOYSA-N 467.950 3.353 0 40 JGAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C 12660161 GMCXBLPYMWJNTF-YADHBBJMSA-N 451.523 3.319 0 40 JGAB biogenic O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1 12917008 NZMKFQSBBGGGBH-NZQKXSOJSA-N 498.567 3.467 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cs1 12983465 RXVWOULCKGZSHS-ZOCIIQOWSA-N 455.536 3.435 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 12993102 ATTUNZMBVALWLH-UHFFFAOYSA-N 458.543 3.354 0 40 JGAB COc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)coc2c1 13030451 LATYWCWNOZIZQV-HOTGVXAUSA-N 458.536 3.421 0 40 JGAB CC(C)CCN(C(=O)CN[C@@H](C)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13031550 NRPUGIUDSFZAJB-SFHVURJKSA-N 481.572 3.036 0 40 JGAB COCCn1nnnc1[C@H](c1ccccc1Cl)N1CCN(c2nc3ccccc3s2)CC1 13504302 LSDYOYGRBOVWCG-FQEVSTJZSA-N 470.002 3.494 0 40 JGAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(I)cc2C)Oc2ccccc21 13680568 JDHCCBOFHIWZQO-QGZVFWFLSA-N 486.331 3.155 0 40 JGAB CCOC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1 13732654 SQHUJKUOELXQKJ-INIZCTEOSA-N 485.514 3.101 0 40 JGAB biogenic COc1cccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1 15470952 SJGYRSUGWHOJQL-UHFFFAOYSA-N 459.502 3.322 0 40 JGAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 16035528 NTUZEPGBFIFGDK-JTHBVZDNSA-N 486.663 3.021 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccncc3)c12 16992787 QZKRZSRVKYVIQV-IBGZPJMESA-N 479.537 3.230 0 40 JGAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccccc4)c3n2)c(OC)c1 17011762 UYFLVGKHIMSCKE-UHFFFAOYSA-N 471.477 3.285 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 19314411 JYLRAJIJDOKUMT-HSZRJFAPSA-N 474.483 3.211 0 40 JGAB O=S(=O)(N[C@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 20441797 RSBULXWVOAWDBH-FCHUYYIVSA-N 492.041 3.476 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1 21601081 CDAXLBMDEIBRTG-GFCCVEGCSA-N 451.932 3.342 0 40 JGAB COc1ccc(-c2nc(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)cs2)cc1OC 22012182 AEJOCWZLXSBFEV-LBPRGKRZSA-N 467.594 3.480 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)[C@H](c1cccs1)N1CCN(C)CC1 22875322 YDHCPPARWKBLFY-RDTXWAMCSA-N 458.447 3.166 0 40 JGAB COc1ccccc1CNC(=O)CCn1cnc2c([nH]c3ccc(Br)cc32)c1=O 23126066 ZSONTOLMEIADSI-UHFFFAOYSA-N 455.312 3.355 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1 23942415 SWKFBJDXEQVRRC-SPEDKVCISA-N 480.627 3.113 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 24191642 BPKCHOPRFFQHEO-UHFFFAOYSA-N 490.585 3.356 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc(OC(C)C)cc2)cc1C(=O)N1CCOCC1 26117816 RVHIEOGEXVKYRB-UHFFFAOYSA-N 450.582 3.469 0 40 JGAB COc1cc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)cc(OC)c1OC 26532232 VUEQPAZULUNLOB-MHWRWJLKSA-N 474.336 3.154 0 40 JGAB COc1ccc(-c2c(C(=O)O)sc3c2N=C(O)C[C@@]32C(=O)N(CC(N)=O)c3ccccc32)cc1 32100892 UEVOTWREGDCTNE-DEOSSOPVSA-N 477.498 3.232 0 40 JGAB COCCN1C(=O)N[C@@H](c2ccc(-n3cncn3)c(F)c2)C(C(=O)Nc2ccc(F)c(F)c2)=C1C 32903124 WOBOBTQKADTXOZ-NRFANRHFSA-N 486.454 3.310 0 40 JGAB CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 32910326 VZGNTHXRBQINEA-UHFFFAOYSA-N 488.562 3.015 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc(-c3ccccc3)nc21 35326105 IRRWRXSYOOPRAD-UHFFFAOYSA-N 460.582 3.059 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1 35806840 JKEUYSMJYKTNTJ-RPBOFIJWSA-N 496.567 3.320 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)CC2)cc1 38753747 CBOSEROFXLTBJG-NRFANRHFSA-N 455.624 3.374 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nn3cc(-c4ccccc4)nc3s2)C1=O 49597303 KLHKDOIHXQMFJP-QHCPKHFHSA-N 460.519 3.254 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCn3cnc4ccccc43)cc2)s1 54360559 KWECFTBFOIHFEP-UHFFFAOYSA-N 456.553 3.280 0 40 JGAB O=C(O)C1CCN(c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)CC1 67172356 OKUMZKYRWADCJA-UHFFFAOYSA-N 477.955 3.126 0 40 JGAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2)cc1)c1ccc2c(c1)OCO2 67896437 HRWVBBNIZCXADA-PXDATVDWSA-N 460.486 3.129 0 40 JGAB biogenic,in-vitro Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100798023 BMWNCWWOEBAAQB-RIDMBPPBSA-N 492.664 3.273 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](c3ccccc3)c3nccn3C)C2)s1 105769353 PXZFIJDDFWSCCA-UYAOXDASSA-N 458.609 3.097 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)CC1 216285782 FCRAVMYDBJFTPL-UHFFFAOYSA-N 465.959 3.364 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc2c(c1)OCO2 224161022 IOZNOQMWXKYWMT-UHFFFAOYSA-N 453.520 3.196 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccccc32)cc1 224515578 AHLVXSVTASNRTC-VWLOTQADSA-N 496.585 3.464 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1)c1ccc(Cl)cc1 224931739 DPRBHCXVTCNSJI-UHFFFAOYSA-N 491.982 3.481 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225113501 WHAMHXBUOHFQKR-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225438283 WFKWVKZVCZIRQW-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225470110 ULNSYBWGHZQIAY-XMSQKQJNSA-N 477.602 3.314 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)c1 225474877 RDZKXVJVPCNBBJ-UHFFFAOYSA-N 454.552 3.104 0 40 JGAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2O1 225592276 IAQFCQSLDQNDNN-GOSISDBHSA-N 460.552 3.380 0 40 JGAB CCOC(=O)COc1ccc(NC(=O)C2(S(=O)(=O)N(C)c3ccccc3)CCCC2)cc1 225948541 KFGYNNUMOWIXCC-UHFFFAOYSA-N 460.552 3.346 0 40 JGAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@@]3(C)C[C@H]1CC(C)(C)C3)C2=O 245285365 WRYZCGJOJNHAPK-RLSDKQNMSA-N 461.603 3.094 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)[C@H]3C[C@@H]21 257288502 PUKHOBBDNGCPCF-RJOZEALSSA-N 453.491 3.388 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408642108 NTXUZLLKZJBZOZ-LPTQZCDUSA-N 450.466 3.464 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)c1 408667234 SCZZEXRLPKKPAU-FCORRRHLSA-N 478.501 3.201 0 40 JGAB CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc(N3C(=O)c4nc5ccccc5nc4C3=O)cc2)C1 408974619 FOWJYNCFIHZODJ-SFHVURJKSA-N 485.544 3.151 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncccc3C)n2CC)cc1 409155203 QHOUFFABNINDPF-KRWDZBQOSA-N 482.610 3.378 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2CC)c1 409156215 RDHCYAJBPYRWEO-UHFFFAOYSA-N 481.578 3.444 0 40 JGAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OC 409215422 YMQXXIPOTISJGG-OMJMQIJPSA-N 451.497 3.015 0 40 JGAB Cc1cc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)ccc1Br 409412066 QSERUQZNSGMIJN-UHFFFAOYSA-N 482.400 3.300 0 40 JGAB C[C@H](NC(=O)N[C@@H](C)c1cc(F)ccc1N1CCN(C)CC1)c1ccc(OCC(=O)NC2CC2)cc1 514119002 PWCIJXVBKPRLDI-OALUTQOASA-N 497.615 3.356 0 40 JGAB C[C@H]1CCCCN1C(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C/C(=O)C(C)(C)C 585145856 GWZTXJVIEXYXCP-JYKCEQKOSA-N 479.017 3.328 0 40 JGAB COC(=O)C[C@@H](c1cc2ccc(C)cc2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419049 QDBYOXPMNJVZIH-SFHVURJKSA-N 462.506 3.085 0 40 JGAB COc1cc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCOCC4)c3N2)cc(OC)c1OC 866738 ZSNYLTMXWMONAR-PBHICJAKSA-N 470.448 3.042 0 40 JGAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)c(OC)c2)C1=S 868469 HMSYOHRPIHLQDH-LJQANCHMSA-N 471.579 3.101 0 40 JGAB CCN(Cc1ccccc1)c1ccc([C@@H]2C(C(=O)OC)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 951728 RSMKWMXHTGAJBO-JOCHJYFZSA-N 474.561 3.115 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl 3346805 YMRKPUXBPZOILN-UHFFFAOYSA-N 467.714 3.098 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cccc(F)c1 3369254 JNYYIUDGLJHRFM-UHFFFAOYSA-N 484.505 3.381 0 40 JGAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3cccs3)nc1[C@H]2CC(=O)O 4222502 GKASDDGSNSFLIO-JLPLXXEWSA-N 450.582 3.347 0 40 JGAB biogenic,in-vitro C[C@H](NC(=O)[C@@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O 5706702 ASEMZEQMZGVCPX-GHTZIAJQSA-N 485.537 3.049 0 40 JGAB COc1ccc([C@H]2CN3C(=O)CN(C[C@@H]4CCCO4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789238 LFOQQSLBZMDCSA-FCDUAZGNSA-N 459.546 3.387 0 40 JGAB biogenic Cc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc12 8877331 KQAZJQXFNDOORW-CABCVRRESA-N 485.334 3.050 0 40 JGAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCc4ccccc4C3)c12 9048239 OTOYBWNWYVDLKD-IBGZPJMESA-N 450.564 3.175 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)n1 9111830 PXYPVODOQLXANM-UHFFFAOYSA-N 471.612 3.232 0 40 JGAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9171499 XIUYUMZUIOILSY-KRWDZBQOSA-N 462.984 3.438 0 40 JGAB CCn1c(SCc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9244624 JLLZGIIMQBFJKN-UHFFFAOYSA-N 485.591 3.419 0 40 JGAB CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)C)C3)c1 9383110 OZAFIWPFPVJCDL-UHFFFAOYSA-N 450.582 3.347 0 40 JGAB COc1ccc(NC(=O)CNC(=O)c2cccs2)cc1NS(=O)(=O)c1ccc(F)cc1 9442233 UWJZGGBZCZRWQC-UHFFFAOYSA-N 463.512 3.065 0 40 JGAB NC(=O)N[C@H](CC(=O)OCc1cc(=O)n2ccsc2n1)c1cccc(Oc2ccccc2)c1 9498529 TYYASDBPJMUUPT-LJQANCHMSA-N 464.503 3.391 0 40 JGAB COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12 9519870 LFGWQUDQTUTJBS-UHFFFAOYSA-N 483.590 3.321 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9582698 DSROWKDXHUQLIQ-UHFFFAOYSA-N 484.607 3.190 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c1 9632038 IWOKSFMGMFKGPH-UHFFFAOYSA-N 459.597 3.337 0 40 JGAB COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1S(=O)(=O)N1CCCCC1 9669706 DACVUMYCMCZLFM-INIZCTEOSA-N 475.542 3.001 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(S(=O)(=O)NCc3ccco3)cc1)O[C@H](C)C2 9790944 DJWQGKCRGNZWIK-MRXNPFEDSA-N 470.547 3.410 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(N4CCCCC4)n3-c3ccccc3)oc(C)c12 9836030 VAKAWEGZIFNBEO-UHFFFAOYSA-N 479.566 3.435 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C(=O)N(C)C)c1C 9884409 FBFBZUKBFHYMHF-QGZVFWFLSA-N 465.355 3.001 0 40 JGAB CCn1c(CN(Cc2ccco2)Cc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9953486 FJSKTIUYYOYVMD-UHFFFAOYSA-N 484.578 3.466 0 40 JGAB CN(C)c1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973059 YXKCYMVYDOAVDC-YADHBBJMSA-N 476.485 3.227 0 40 JGAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)n1c(=O)c(N2CCCCC2)c(N)n(C)c1=O 9991771 GDNZNCDZXYOFDS-QGZVFWFLSA-N 479.606 3.470 0 40 JGAB Cc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1 10187087 JTFPSLZGUCPGBF-QGZVFWFLSA-N 476.649 3.168 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(OCC(F)(F)F)cc2)cc1 11175870 HCEPEKRNRLJTJF-SFHVURJKSA-N 458.458 3.428 0 40 JGAB COc1ccc(-n2c3c(cc(C(=O)NCCc4ccc(OC)c(OC)c4)c2=O)C(=O)CCC3)cc1 12371061 MAKWLNDNUZEGQF-UHFFFAOYSA-N 476.529 3.355 0 40 JGAB C[C@H](Oc1ccc(C(=O)c2ccc(F)cc2)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12803828 CFHPZGCXGVUKBB-KRWDZBQOSA-N 450.466 3.402 0 40 JGAB CCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)nc1C 12903677 KTTQZQCMVNRGEF-UHFFFAOYSA-N 481.596 3.066 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12998099 PKXSDBJOEJKSCL-HXUWFJFHSA-N 468.406 3.320 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)C1 13040612 PMIQQYSUWQGPPK-IRXDYDNUSA-N 461.559 3.203 0 40 JGAB Cc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1 13074462 FSEGTCNUYRJLFY-UHFFFAOYSA-N 499.541 3.017 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc(-c2ccccc2)cc1 13128159 LARUZUYOSLUKTI-INIZCTEOSA-N 456.593 3.190 0 40 JGAB COc1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1OC 13370754 YNKGDJWIHICHTQ-GFTAFNIFSA-N 464.555 3.427 0 40 JGAB COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c(OC)c1 13501264 QHBYUFBEOLHLHF-UHFFFAOYSA-N 490.560 3.210 0 40 JGAB CC(C)[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502754 FCKGAYPWZMUOBR-QFIPXVFZSA-N 477.652 3.139 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)OC(C)(C)C)cc1 13689544 KKTORYBZOWYPJS-CIAFKFPVSA-N 459.502 3.110 0 40 JGAB COc1ccc(OC)c2c1cc(C(=O)NCCCC(=O)Nc1ccc3c(c1)OCCO3)n2C 13690812 SCAODEPBXUPVAB-UHFFFAOYSA-N 453.495 3.115 0 40 JGAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714785 ZFNDFNNLBGHHJE-SFHVURJKSA-N 482.942 3.097 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)CC1 14095463 LHIASSIQTQUWAU-UHFFFAOYSA-N 450.568 3.125 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]12 16012754 PASWQPIAWIJMRK-FAODYONGSA-N 455.967 3.327 0 40 JGAB Cc1cc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c2ccccc2)no1 16128656 PMBWPHQBSMHZPL-SZNDQCEHSA-N 469.519 3.230 0 40 JGAB Cc1ccn2c(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@@H]4C)c3)nc2c1 18958732 MMCFLMQORYOKKX-SFHVURJKSA-N 489.553 3.500 0 40 JGAB Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 19941166 HRESFNMEZGHFEK-STQSFFJQSA-N 489.613 3.466 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)CC1 20234265 UZYOUGGTBKDZDG-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(Cl)cc1 20637178 GAYMZQKKPQWAQW-UXHICEINSA-N 458.921 3.008 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccccn2)CC1)c1ccccc1 22011917 UXVSFGINVPFWAY-OAQYLSRUSA-N 457.578 3.329 0 40 JGAB CCOc1cc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1OCC(N)=O 22344727 SFOXUDJVVYSUKH-IREQLNLFSA-N 472.339 3.496 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 22358811 IFQRVDODRNTZCB-KRWDZBQOSA-N 469.533 3.067 0 40 JGAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 22930993 HTRVQIIBOIZFDL-CQSZACIVSA-N 480.556 3.499 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 26890435 ZJWRVBPTEFKMRC-LJQANCHMSA-N 486.663 3.196 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OC 30858877 KYVOSMQPGWAXRR-SFHVURJKSA-N 460.596 3.431 0 40 JGAB Cn1c(=O)c2ccc(C(=O)Nc3nc(-c4cc(Cl)sc4Cl)cs3)nc2n(C)c1=O 32415620 WLLWGCBENDZVQT-UHFFFAOYSA-N 468.347 3.376 0 40 JGAB COc1cc(N2C[C@H](C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)CC2=O)cc(OC)c1OC 32420943 PBONLDXZLJITJS-OAHLLOKOSA-N 490.940 3.196 0 40 JGAB Cc1cc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)no1 32841907 DPXHVUCKVRGPOR-UHFFFAOYSA-N 476.942 3.172 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc(-c2ccc(C)c(F)c2)no1 32899013 PIEVFRAWLFYMRH-LJQANCHMSA-N 459.499 3.004 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(OC)cc4)no3)ccc2=O)cc1 33293152 USLPJQKXKADHNP-UHFFFAOYSA-N 474.473 3.389 0 40 JGAB C[C@@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 33358934 UTEZHORWKBBBND-AAWVMLDPSA-N 476.481 3.400 0 40 JGAB in-vitro O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(I)cc1 33546402 MSRXWBFSXVFCBK-UHFFFAOYSA-N 492.054 3.473 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1)c1ccccc1 36750575 QLVWZXRSTHJUHP-FTJBHMTQSA-N 457.574 3.045 0 40 JGAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccc(C(C)=O)cc4)CC3)=C2C(=O)OC)cc1 57415277 LSWIKSBTCNMKEY-RUZDIDTESA-N 476.577 3.055 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1 57429065 CXBCKHFBQLZIHI-UHFFFAOYSA-N 455.442 3.333 0 40 JGAB O=C1C[C@@H](C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)CN1c1ccc(F)cc1F 62592028 GTCXFAOYWZZDEO-QGZVFWFLSA-N 489.544 3.082 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(C3OCCO3)CC2)sc2c1CC[C@H](C)C2 69221915 FRTMBWCTZMYPRX-GJZGRUSLSA-N 450.601 3.462 0 40 JGAB COCCCn1c(S)nc2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2c1=O 70040622 KNRFKROETATSKU-UHFFFAOYSA-N 466.563 3.210 0 40 JGAB COc1ccc2cc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c(I)nc2c1 79124171 JUCRCSZWNZCALB-UHFFFAOYSA-N 463.319 3.073 0 40 JGAB O=C(Cn1c(N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O)NCCc1cccs1 90610197 MMTABIVVXAUPKH-UHFFFAOYSA-N 473.602 3.144 0 40 JGAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O 217603870 MATJXMNZTLPUPO-MAJCZBOXSA-N 490.990 3.038 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223253382 NNQBNFHATNTWJB-LJQANCHMSA-N 486.421 3.313 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223407685 MBJDMLIOTSZCPW-QFIPXVFZSA-N 489.638 3.138 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224027153 PCBURASKLFLJEP-KRWDZBQOSA-N 480.030 3.438 0 40 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JGAB CN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(F)cc1 226036737 YCNVEUUTRMHBCO-UHFFFAOYSA-N 464.950 3.266 0 40 JGAB C[C@H]1CCCN(c2cc(C(=O)N3CCOC[C@@]4(C3)CN(c3cccc(F)c3)C(=O)O4)ccn2)C1 257220646 DLOVRZBMDBDART-AVRWGWEMSA-N 468.529 3.325 0 40 JGAB Cc1nonc1COc1ccccc1C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257221975 DRIZCSFHBUNQNW-NBGIEHNGSA-N 464.497 3.375 0 40 JGAB CCN(CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 257223208 DWJFFGYGPJIFEJ-JOCHJYFZSA-N 477.609 3.330 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260704447 APTMWCXMATYRQB-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(S(C)(=O)=O)cc1 260888333 AKQMWDQALOPTOC-UGKGYDQZSA-N 478.636 3.067 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 408556870 FBLDVMHWFQBAKB-UHFFFAOYSA-N 466.943 3.175 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1ccc(Cl)cc1Cl 408618993 HKDOHXNPXTUORX-UHFFFAOYSA-N 473.378 3.018 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 408660918 NUSPZLLMDJXBSE-NHCUHLMSSA-N 476.485 3.114 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C2=O)cc1 409014240 WRSWTAGZOZENIL-LPXFMOJISA-N 486.502 3.231 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC 409102985 CFECNDROZSGFCK-GOOXQAOHSA-N 491.613 3.121 0 40 JGAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccc(Cl)cc2)C(=O)N(C)C1=O 409369725 FJHBTAMCGKWMDH-UHFFFAOYSA-N 458.927 3.386 0 40 JGAB O=C1CCCCN1CCCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1 585280255 LAWFHYZKAVFZMF-MHZLTWQESA-N 486.584 3.249 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337132 BACBYMAHRPEWNA-UHFFFAOYSA-N 454.527 3.497 0 40 JGAB O=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CCCN1C(=O)Nc1ccc(Br)cc1 1343499 SGIBAVMGYVSYMH-QGZVFWFLSA-N 456.304 3.060 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccccc3)n2)cc1 1372821 ZUTNRTVFBGLXEL-UHFFFAOYSA-N 458.478 3.005 0 40 JGAB COc1ccc(CN2C(=O)[C@@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)N=C2O)cc1 2410082 CLKMEHKBKHWYML-NRFANRHFSA-N 465.428 3.427 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)OCCCC(=O)c2ccc(Br)cc2)cc1 2644283 BCHHVRRMAWFWHP-UHFFFAOYSA-N 454.342 3.242 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)cc1 3244637 AROFVPRKZYHFHE-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB Cc1c(NS(=O)(=O)c2cccc(C(=O)NCCC(C)C)c2)c(=O)n(-c2ccccc2)n1C 3346128 SLZSZQUUSYOWEA-UHFFFAOYSA-N 456.568 3.061 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 3532839 FZBHZKKOXLCNKB-QGZVFWFLSA-N 470.332 3.473 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)c(F)c1 3621749 WPIALHQYPSSHGN-UHFFFAOYSA-N 452.479 3.325 0 40 JGAB COc1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135741 ZFFSPKIYMZFVTJ-UHFFFAOYSA-N 454.552 3.026 0 40 JGAB CCOc1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1OC 6148081 JQZJLTKTIBWBKR-HLIPFELVSA-N 454.470 3.363 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1C 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3.228 0 40 JGAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9464439 SJMXXLZREDUILQ-UHFFFAOYSA-N 487.582 3.233 0 40 JGAB CCOC(=O)NC(=O)CSc1nnc2n(-c3ccc(C)cc3C)c(=O)c3ccccc3n12 9500829 NPLJJMQCQQAVEE-UHFFFAOYSA-N 451.508 3.015 0 40 JGAB Nn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1[nH]nc2c1CCC2 9541987 YLRXXJCWLIUYHQ-UHFFFAOYSA-N 461.551 3.181 0 40 JGAB COCCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)sc(C(N)=O)c1C 9666575 BIYFCANVNJZCPS-UHFFFAOYSA-N 494.591 3.085 0 40 JGAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(CC(C)C)c1C 9731638 FTCFFJCYNZXDCX-UHFFFAOYSA-N 485.075 3.435 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 10130385 GECZZUALVQJADI-LDADJPATSA-N 468.531 3.031 0 40 JGAB CCc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(C(=O)OC)Nc3nnnn32)cc1 10232004 NNGPDLJJJJJNON-SFHVURJKSA-N 468.311 3.323 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1OC 11614306 GTKIOJSSDGRSET-IILOAOMNSA-N 490.581 3.481 0 40 JGAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC2(CC1)OCCO2 12414890 HCGNYKQRDVQDGL-UHFFFAOYSA-N 451.566 3.428 0 40 JGAB Cn1c(=O)c2cc(C(=O)Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)ccc2n(C)c1=O 12428034 OCZKTYUKZQGGFL-UHFFFAOYSA-N 486.572 3.188 0 40 JGAB CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 12496058 YEESKJGWJFYOOK-FPKNBAEFSA-N 496.670 3.427 0 40 JGAB Cc1ccc(-n2c(SCCC(=O)N3CCN(c4ncccn4)CC3)nnc2-c2ccncc2)cc1 12522373 RGGJFQDULGKIGZ-UHFFFAOYSA-N 486.605 3.259 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc(N2CCCC2)cc1 12555969 SXPYVBSOKYETQW-UHFFFAOYSA-N 496.555 3.251 0 40 JGAB CCOC(=O)[C@H]1CSCCN1Cn1nc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n2c1=S 12562483 ZNDFNDFVUANNSN-HXUWFJFHSA-N 495.630 3.416 0 40 JGAB C[C@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 12873800 TXCDWMDMSKXJHO-LVUKNOHHSA-N 458.624 3.442 0 40 JGAB Cc1ccc(C)c(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)n2)c1 12995674 CTYSRRAZGPRYCW-UHFFFAOYSA-N 460.581 3.039 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 13069384 WKEOZGZNQHFLJH-SFHVURJKSA-N 464.031 3.476 0 40 JGAB Cc1nc(COc2ccc(C(=O)N(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)cc2)cs1 13164007 KVLGCCNQXXJIAA-FQEVSTJZSA-N 488.635 3.476 0 40 JGAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508998 IAQPXTSOIXZCDW-VWLOTQADSA-N 491.523 3.116 0 40 JGAB CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565557 CAEZLMWXFHXRBL-VWLOTQADSA-N 493.629 3.165 0 40 JGAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(C(=O)Cc3nc(C)cs3)CC2)cc1 14070153 OREFBDRILMIHAI-UHFFFAOYSA-N 484.647 3.442 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)C1 14092672 NVCZLWGMDGCARX-KDURUIRLSA-N 457.596 3.442 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16010248 FWHUQHHGXCBGIX-GIRPNKPCSA-N 471.488 3.007 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)cc1 16046032 ROKAIAGOQVZKDG-UHFFFAOYSA-N 453.564 3.168 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H]2CCSc3ccc(Cl)cc32)c1 16709812 MVNDAJWWQKEIFJ-LJQANCHMSA-N 496.054 3.394 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)cc2)CC1 16740463 WTHRXSUACIVXSE-UHFFFAOYSA-N 487.585 3.485 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1cccc2nsnc12 19096570 XKFPXNPQNICYQI-UHFFFAOYSA-N 475.596 3.315 0 40 JGAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)N(CCCn3ccnc3)c3nc4ccccc4n32)cc1 19819481 PCABDYJNQCJUCJ-JOCHJYFZSA-N 471.521 3.198 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCN(C)CC3)n2-c2ccccc2)cc1Cl 19852406 IYCOFGOMWSJJBD-UHFFFAOYSA-N 499.040 3.276 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20010970 MKNAIHCNOGTDIQ-UHFFFAOYSA-N 472.538 3.350 0 40 JGAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20104319 CEJLFUJSPGLZDZ-UHFFFAOYSA-N 469.028 3.165 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccc(F)cc1 20308399 RNULOFOMROEYAY-JOCHJYFZSA-N 452.482 3.208 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22227670 IUCSGUCJURNVSN-UHFFFAOYSA-N 466.625 3.136 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 22246338 JOFDICLSHFRZOJ-UDKPXMKSSA-N 489.641 3.434 0 40 JGAB COc1cc(C)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 22740370 VSOMCOMNXKDCRQ-UHFFFAOYSA-N 454.548 3.069 0 40 JGAB C[C@@H]1CN(C[C@@H](O)COCc2ccc(Cl)cc2)CCN1C[C@@H](O)COCc1ccc(Cl)cc1 22924110 UXFSAWYXUJUAFC-UKDVSSAZSA-N 497.463 3.455 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12 23126242 BVZULUKYOJNUHG-UHFFFAOYSA-N 484.626 3.133 0 40 JGAB O=C(Nc1ccc(-n2cncn2)nc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 23131140 GSEHODUKZZHAQR-UHFFFAOYSA-N 468.926 3.047 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 24609158 ILLCDAPIZRTUPM-UHFFFAOYSA-N 457.596 3.315 0 40 JGAB C[C@@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)Nc1ccc(OC(F)(F)F)cc1 28947008 PQSVSKVRPFGBCV-GFCCVEGCSA-N 483.472 3.355 0 40 JGAB C[C@@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1 32664791 RJDKVWGWIFVFFF-JKSUJKDBSA-N 456.033 3.016 0 40 JGAB CC(C)NC(=O)NCc1ccc(C(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 32776224 BXPQTNJRQKNIPX-MRXNPFEDSA-N 466.538 3.203 0 40 JGAB COc1cc2nc(CN3CCCC[C@H]3CNC(=O)Nc3ccccc3)[nH]c(=O)c2cc1OC 32825361 HEVOGUMBHKAOJZ-KRWDZBQOSA-N 451.527 3.117 0 40 JGAB O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 36718634 JHZGNJLJBVRTSU-UHFFFAOYSA-N 456.506 3.211 0 40 JGAB NC(=O)CN(CC(=O)Nc1ccccc1Br)Cc1ccc(Br)cc1 40152852 ZGTTYHCLZDLPIT-UHFFFAOYSA-N 455.150 3.138 0 40 JGAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44871873 CEARCBBEHQVOSH-KRWDZBQOSA-N 450.004 3.407 0 40 JGAB CC[C@H](Sc1nnc2c(=O)n(-c3ccccc3)ccn12)C(=O)Nc1ccc(OC)cc1OC 46047397 MDTLDDGJURGNLQ-IBGZPJMESA-N 465.535 3.407 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 57315391 DICINDMRHNEHGH-UHFFFAOYSA-N 496.615 3.316 0 40 JGAB COc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)c1 57429115 ADAAUQTZENPCOT-UHFFFAOYSA-N 456.462 3.169 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1ccc2c(c1)OCO2 57491934 QOPMUFIJHMNJFQ-UHFFFAOYSA-N 455.879 3.235 0 40 JGAB C[C@H]1CCCN(Cc2ccc(CNC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)C1 58949060 LOUCPOJCQMSGJM-FQEVSTJZSA-N 462.594 3.092 0 40 JGAB COC(=O)c1cc(NC(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)cc(C(=O)OC)c1 59271757 LCYNUWPCQBGZCP-UHFFFAOYSA-N 455.417 3.465 0 40 JGAB CCOc1cc(NC(=O)C(=O)N[C@H](CC(=O)OC)c2ccc(Br)cc2)ccc1OC 84805078 DDVRQQFMUTZHOU-MRXNPFEDSA-N 479.327 3.216 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 100398657 SPVBERMWADVLIE-QCWJHFFHSA-N 456.498 3.265 0 40 JGAB O=C(NC1CCCCC1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 100430829 TWXHXVRWGCMGNB-YPJMQKPISA-N 491.632 3.235 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 100749830 WNUPRTGQRHBXBU-JKNQRQLFSA-N 457.482 3.292 0 40 JGAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 100997462 WASNZCDMELQKKI-VJBWXMMDSA-N 474.469 3.239 0 40 JGAB CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)O 101101597 FLNFGIKCCOPBMZ-ZBBYCGENSA-N 486.915 3.017 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222404535 GEGZNFLJUAHZSV-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCC1 222704149 PQXVXNCXZRSQOA-HNNXBMFYSA-N 462.593 3.455 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222875747 GTOYFGARKASWAA-SFHVURJKSA-N 491.629 3.486 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 223111856 DZFWQRFLXOYGTQ-GOSISDBHSA-N 476.580 3.406 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223475638 POKOTHZJZDKKAA-FQEVSTJZSA-N 499.555 3.067 0 40 JGAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224367443 KZCCVHHYMGNHTL-UHFFFAOYSA-N 499.402 3.325 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225175123 STZKYKNDTXLDOW-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB CC(C)OCCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225464680 MVHDNXMGYTUDOW-UHFFFAOYSA-N 453.373 3.191 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225730649 YMUQTHHRTVNFJU-OAQYLSRUSA-N 489.638 3.102 0 40 JGAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1 225982686 STTYCPFEOHBXJQ-UHFFFAOYSA-N 496.681 3.338 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 245284036 PYBLDRKVWUTMQT-JWUVWSEFSA-N 452.551 3.263 0 40 JGAB CC[C@H]1CCCCN1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 260529591 OCGOULNGMGZOPG-ZEQRLZLVSA-N 463.688 3.432 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 408549460 TZJYLZVHKRDFJU-RQZCQDPDSA-N 489.322 3.411 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCc1cccnc1 408635656 GTNMDZKXGGTXLY-UHFFFAOYSA-N 471.966 3.177 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1 408642962 QAOVLVDKOYVXMM-WQTXXOFMSA-N 462.502 3.333 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)cc1 408650081 AMKKMLJTXLVJLE-SFHVURJKSA-N 468.506 3.187 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408650164 AVULPFUUEKBNFX-GOSISDBHSA-N 468.506 3.185 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408659847 KBVBFKFNUPPGCR-DYJHZFTCSA-N 472.497 3.386 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1OC 409059827 XUXMXOGQHXHONO-UHFFFAOYSA-N 483.594 3.349 0 40 JGAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)O 409079503 KNTINNCCOHBIAH-AUWJEWJLSA-N 453.289 3.147 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)c1 409159731 WUHSMKYHHOIIFI-UHFFFAOYSA-N 481.578 3.351 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c(Br)cc1O 409357576 JGHMQVGBQJHSRR-PXNMLYILSA-N 469.357 3.458 0 40 JGAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)c(C)c1 585270634 NUWXYGZCJGYPMY-MUUNZHRXSA-N 482.621 3.337 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1cccn1 585271431 HUWTYOCOPJHKPK-VWLOTQADSA-N 487.984 3.266 0 40 JGAB O=C(Cn1ccc2ccc(F)cc21)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554918 REQRDHDPTVCIEV-HHHXNRCGSA-N 479.552 3.300 0 40 JGAB COc1ccc(CNC(=O)c2nc3c(s2)CCN(S(=O)(=O)c2sccc2C)CC3)cc1 1260064428 MAKRCHQPJGYVGN-UHFFFAOYSA-N 477.633 3.241 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 680813 LMIGQKNVIULNHV-HVQRGMKJSA-N 495.601 3.246 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(-n3nc4ccccc4n3)c2OC)cc1 1428643 BPVABKLNOPKCKS-UHFFFAOYSA-N 482.518 3.090 0 40 JGAB C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NCc1ccc2c(c1)OCO2 3480797 UFJQOUKNZIAIRI-HNNXBMFYSA-N 472.453 3.078 0 40 JGAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NC[C@H]1CCCO1 6193031 YHVZUEPNRDQKRO-OAQYLSRUSA-N 460.644 3.124 0 40 JGAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 6444210 HEQBWNITBZEVMB-UHFFFAOYSA-N 453.568 3.270 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 8430373 LTSWLYCCHGXFDP-BHIFYINESA-N 462.452 3.159 0 40 JGAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCC(=O)NC(=O)c1cccn1C 8705546 JZSNYQCRVWBTMW-UHFFFAOYSA-N 461.474 3.476 0 40 JGAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)n2)cc1 8916695 IFGXXHARJRGTFZ-UHFFFAOYSA-N 459.911 3.071 0 40 JGAB O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O 9088578 IRCQFUHIQSERPP-ZEQRLZLVSA-N 496.523 3.179 0 40 JGAB biogenic COc1ccccc1N1CCN(C(=O)CSc2nnc(COc3cccc(C)c3)o2)CC1 9095858 YEXHEUKTLHIVOO-UHFFFAOYSA-N 454.552 3.407 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)ccc1NC(C)=O 9128288 ALNHPNJSCWXSLR-HZPDHXFCSA-N 495.623 3.406 0 40 JGAB Cc1nn(C)c2c1[C@@H](c1cc(Cl)c3c(c1)OCCCO3)[C@H](NC(=O)c1ccccc1)C(=O)N2 9252564 LYNVGMOVMHFWEE-UXHICEINSA-N 466.925 3.426 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1C 9289822 OXGNBGPUODJKHC-OAHLLOKOSA-N 467.551 3.461 0 40 JGAB CC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 9331018 FKVIXTHPPDJASZ-FOUBCARRSA-N 454.324 3.030 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1 9467159 RKWBOFUURUASIM-OAHLLOKOSA-N 450.582 3.188 0 40 JGAB Cc1ccc(C(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1NC(=O)c1ccco1 9549100 HRBWESSYNUOIJS-VWLOTQADSA-N 460.490 3.428 0 40 JGAB O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9584173 IHWHLDCVEAUICF-UHFFFAOYSA-N 469.592 3.179 0 40 JGAB CCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OC(F)F 9589500 ZZWSRBIFOKPSGO-UHFFFAOYSA-N 498.504 3.267 0 40 JGAB COc1ccc(CCNC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1 9612793 IHIBYUMIPSVPNE-UHFFFAOYSA-N 471.557 3.130 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)CC2=O)cc1 9667480 JTFJPNUOPVGRBI-QFIPXVFZSA-N 492.595 3.074 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c(OC)c1 9955267 UKWWXNMHVSRAPL-QGZVFWFLSA-N 463.552 3.030 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 9971995 AQBSHHYZSSTECD-UHFFFAOYSA-N 481.574 3.449 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10961501 GJLILDOZERPBKS-UHFFFAOYSA-N 482.459 3.177 0 40 JGAB Cc1cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2c2c(C)cccc12 11903182 KPHOFBHHJVZYDZ-UHFFFAOYSA-N 469.592 3.480 0 40 JGAB CN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)CC1 12537966 SWHLHSQGADIMSF-MRXNPFEDSA-N 457.372 3.193 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 12805134 CPMJINDVULZXQY-GOSISDBHSA-N 498.601 3.119 0 40 JGAB C[C@@H]1Cc2cc(C(=O)NCC(=O)Nc3cc(Cl)ccc3Cl)ccc2N1S(C)(=O)=O 12939248 VUPUAOPDIFJPRN-LLVKDONJSA-N 456.351 3.073 0 40 JGAB CC(C)CN(C(=O)CN(C)C(c1ccccc1)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13040135 BRPIRUJDOFSUHM-UHFFFAOYSA-N 491.636 3.485 0 40 JGAB O=S(=O)(CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)cc1 13040240 IEJMZUZLIGYDHF-UHFFFAOYSA-N 478.334 3.459 0 40 JGAB C[C@@H]1CCc2c(sc3nc([C@@H](C)OC(=O)CCNS(=O)(=O)c4ccc(F)cc4)[nH]c(=O)c23)C1 13146062 ZWIKTFISCKUATK-CHWSQXEVSA-N 493.582 3.221 0 40 JGAB CC(C)[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502732 MCZNJIRWFQZMFZ-HSZRJFAPSA-N 475.611 3.060 0 40 JGAB CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@@H](N1CCN(c3ccccc3OC)CC1)C2 14534812 SAKYSOGUTCGREK-HXUWFJFHSA-N 477.609 3.456 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C)c1 15380988 QOKYQWNVVPBWNB-KRWDZBQOSA-N 462.568 3.076 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1 15950003 YPKBUBZADLRFBC-UHFFFAOYSA-N 456.395 3.271 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)NC(=O)N[C@H]1C 16050418 UDFQDKLSOMFGIL-NKSUMMKUSA-N 486.956 3.277 0 40 JGAB COc1cc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)cc(OC)c1OC 17195376 CIAZDMDMKCZFTF-DKSTVMKVSA-N 487.475 3.077 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19826570 XXKBMKYLKABUKP-JYFHCDHNSA-N 499.619 3.222 0 40 JGAB Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCCCN3CCOCC3)n2n1 20377180 MMPHKQILJHOJBC-UHFFFAOYSA-N 470.581 3.313 0 40 JGAB COc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c1 21464345 GXDXSUGMLRMKPO-UHFFFAOYSA-N 452.482 3.457 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC(=O)Nc2ccccc21 22064218 TZSWAMYPGPGAPG-UHFFFAOYSA-N 463.515 3.046 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1 22264990 GOFOOHFFKCPEAM-JTQLQIEISA-N 464.712 3.250 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)nc3)ccc2N2CCOCC2)cc1 22410870 AVCRXGVJCYSXHP-UHFFFAOYSA-N 482.562 3.288 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)CCCC(C)C 22512314 NZYWDYOXEVLMLL-SJLPKXTDSA-N 458.646 3.189 0 40 JGAB CC(C)c1noc(CN2CCN(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)CC2)n1 22891562 SNZUEXZLVSYRGY-SFHVURJKSA-N 468.583 3.343 0 40 JGAB CCN(c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O 26111497 KYWSIWVKEHUWGP-UHFFFAOYSA-N 455.502 3.454 0 40 JGAB COc1cc(COC[C@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc(OC)c1OC 26781589 AAPYQDWOJNHFFJ-HXUWFJFHSA-N 464.990 3.374 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 31175134 JZTADDIXLSXPLL-UHFFFAOYSA-N 453.511 3.142 0 40 JGAB CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H]([C@@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@H]1O 33973412 OGYMUMAKGYYNHV-YOEKOMEHSA-N 489.609 3.191 0 40 JGAB biogenic,in-vitro C[C@H](C(=O)N[C@@H]1CCCc2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 34856297 BEGLBLGOPZLKNI-OFOYXNSNSA-N 453.608 3.187 0 40 JGAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)NC2=S)cc1 39556352 LQRWOUKKGORPFK-JCMHNJIXSA-N 490.585 3.161 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415868 IILSUUDEINSIJY-RUZDIDTESA-N 478.593 3.387 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641080 MIDFMLRYASZRHZ-XMMPIXPASA-N 492.580 3.332 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(OC)cc3OC)Oc3ccccc32)cc1 64986264 BMSVAPOGCVPRFH-HSZRJFAPSA-N 484.530 3.307 0 40 JGAB COc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1OC 67236834 PREHPSBTXSTHPD-UHFFFAOYSA-N 464.547 3.448 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 102229456 BJEUXONFOARUOZ-YXAMBPQSSA-N 460.968 3.229 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C1=O 108154253 RYOZUPPTOGVMFY-RQZCQDPDSA-N 489.322 3.411 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222507599 CQSCVAXGTCVKRT-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222746137 DGSHJHZBSQMVMR-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)s2)cc1 223128612 WZLNQPLOZBDUKI-UHFFFAOYSA-N 475.596 3.082 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223213060 WEWNKFHWGSFKBC-LJQANCHMSA-N 483.993 3.107 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1Br 223585504 KZUPWHQSLPCUDX-UHFFFAOYSA-N 498.355 3.346 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1Cl 223593025 OCNHRMADHZZPHU-UHFFFAOYSA-N 462.955 3.463 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223663551 OJZCBVORPRSFHH-BHIFYINESA-N 483.609 3.058 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224387841 URCQVYKEIDYHRZ-FQEVSTJZSA-N 483.993 3.043 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224716727 YNVKPQUUQMQNLC-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225026090 IDIFPKLOZHZCGI-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225056436 KBUXADIVYDRQCK-KRWDZBQOSA-N 489.594 3.171 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccccc4Cl)no3)CC2)cc1 225502196 WWWBCXFXUXFGOV-UHFFFAOYSA-N 490.969 3.116 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225535513 GQGYHKTVHHLLEK-NFBKMPQASA-N 473.639 3.483 0 40 JGAB COc1ccc([C@H](CC(=O)NCCNc2ccnc3cc(Cl)ccc23)NS(C)(=O)=O)cc1 225954094 MFEAOVFCCLAYAC-FQEVSTJZSA-N 476.986 3.106 0 40 JGAB CCOC(=O)[C@]1(N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242688199 VKKSDQWJPJEYQS-JZXOWHBKSA-N 458.761 3.303 0 40 JGAB COc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC[C@H]1C 245228369 SWNWPNRPMDWTOS-MJGOQNOKSA-N 474.579 3.170 0 40 JGAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2C[C@@]3(CO2)CN(C(=O)c2ccc(Br)cc2)CCO3)O1 257215102 CORVICRLGMNLJX-HXHBTQRASA-N 468.388 3.158 0 40 JGAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)C(C)(C)Oc3ccc(Cl)c(C)c3)CC2)OC[C@]1(C)O 257271215 MXJCNENQTIFLIB-REWPJTCUSA-N 467.006 3.185 0 40 JGAB CC[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 260801516 ZYDJRCLZVFKXNX-OXJNMPFZSA-N 452.960 3.452 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260956952 KRBWTTBMTALPGR-MSOLQXFVSA-N 495.592 3.105 0 40 JGAB Cc1cc2nc3s/c(=C\c4cc(Br)c(N5CCOCC5)o4)c(=O)n3c2cc1C 408858943 UUXGJEWZIGLDOU-YVLHZVERSA-N 460.353 3.266 0 40 JGAB CCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O 409249318 KDDCNDVSUBAIKL-MDWZMJQESA-N 491.303 3.298 0 40 JGAB CNCC(=O)N1CCC2(CC1)C[C@@H](Cc1cccc(-c3cnc4ccc(Cl)cn34)n1)CO2 585262870 MSWIQLANQQILMN-QGZVFWFLSA-N 453.974 3.209 0 40 JGAB NS(=O)(=O)Cc1cccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)c1 588782538 SAOVGTJZMLUGAC-UHFFFAOYSA-N 460.559 3.317 0 40 JGAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccccc3F)CCO2)C1=O 643556653 OJHFTBVDGQPXGH-SANMLTNESA-N 470.541 3.066 0 40 JGAB COC(=O)[C@]1(C)O[C@@H]2OC(=O)[C@@H]3[C@@H]2[C@](C)(C[C@H]2C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]23C)C1=O 1772592125 ZZHZJRNCLIOQGM-QWFDDAAISA-N 472.534 3.037 0 40 JGAB O=C(Nc1ccccc1)N[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1c1cnc(C2CC2)[nH]1 2332241926 JVEOXHILIIXGBH-KKSHJYNMSA-N 459.550 3.258 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1 2123822 GLTDDSMDJVRJQK-SFHVURJKSA-N 471.531 3.164 0 40 JGAB biogenic CCOC(=O)N1CCc2c(sc3nc(SCC(N)=O)n(-c4ccc(Cl)cc4)c(=O)c23)C1 2181019 HCYILUTXIMRPRM-UHFFFAOYSA-N 478.983 3.193 0 40 JGAB O=C(N[C@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2382668 KWAQABOTKLHIEO-JOCHJYFZSA-N 467.499 3.468 0 40 JGAB biogenic Cc1cc(C)c2cc(CN(CCCO)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 6409414 WKKWPVSPEFMFDD-UHFFFAOYSA-N 472.592 3.031 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6481362 SFTBYEZEHGXCGF-INIZCTEOSA-N 461.563 3.228 0 40 JGAB O=C(N[C@H]1CO[C@@H]2[C@@H](n3cc(COc4ccccc4)nn3)CO[C@H]12)c1ccc(C(F)(F)F)cc1 8297227 TZBYLQNXORIGTQ-UWHLTILDSA-N 474.439 3.013 0 40 JGAB biogenic,in-vitro CCOc1cc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 8438626 LXGWMJCOSREDKC-ILSIFQBBSA-N 464.555 3.229 0 40 JGAB biogenic COc1ccccc1N1CCN(CCCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)CC1 8594199 VSJYJAXOZNMKMU-UHFFFAOYSA-N 487.963 3.404 0 40 JGAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8710092 ALOYPQANXKFTMV-UHFFFAOYSA-N 450.564 3.102 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1 8720715 HVAUNPKWJMYTFN-HXUWFJFHSA-N 479.606 3.254 0 40 JGAB Cn1c(SCc2nc(-c3ccc4c(c3)OCCO4)no2)nnc1-c1ccc2c(c1)OCCO2 9096196 RDHPBHTUOFNVFD-UHFFFAOYSA-N 465.491 3.367 0 40 JGAB Cc1ccc(-c2cnc(CCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3O)o2)cc1C 9112721 ZWKPMDNHRQSCPS-UHFFFAOYSA-N 485.562 3.256 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 9208989 MCGSRPMZCULVNX-UHFFFAOYSA-N 481.534 3.405 0 40 JGAB COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)c1 9209341 AMBDFBCZQMJQDP-UHFFFAOYSA-N 457.596 3.400 0 40 JGAB CCOC(=O)c1c(NC(=O)CS[C@@H]2NC(=O)CC(=O)N2CC(C)C)sc2c1CC[C@H](C)C2 9218837 UPTNOOYQZKVSMQ-WHEQGISXSA-N 481.640 3.009 0 40 JGAB COc1cc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)ccc1OC(F)F 9283878 ODQDXUOTYONPCR-CSKARUKUSA-N 462.449 3.225 0 40 JGAB O=C(NCCc1ccc(F)cc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9516432 QEYWDPHBZIKKJS-UHFFFAOYSA-N 456.495 3.005 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)cc1 9517916 XTALMLFVYZITRJ-GFCCVEGCSA-N 474.593 3.025 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(Cc4ccccc4)c(C)[nH]3)CC2)cc1 9546064 JSGRZIIRPSKFRR-UHFFFAOYSA-N 484.647 3.243 0 40 JGAB CCCCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9641703 WSBFQBYCCZKBTQ-OAQYLSRUSA-N 488.635 3.176 0 40 JGAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C/C=C/c3ccccc3)CC2)c1 9714527 HUQTVQGYWXGCMP-JXMROGBWSA-N 484.604 3.076 0 40 JGAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9751669 LIRMQEPRRXXADQ-AREMUKBSSA-N 492.482 3.301 0 40 JGAB CN(C)C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccccc1 9795278 YOAIOMYADYARGB-NRFANRHFSA-N 467.547 3.249 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 9882499 UJOLYCQZPBFDLN-MSGBMKDASA-N 488.562 3.072 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)Cc2ccco2)cc1 9950205 HPQXGJANDKPLJM-MRXNPFEDSA-N 469.519 3.137 0 40 JGAB COc1cc2nc(SCC(=O)N3CCOCC3)n(CCC3=CCCCC3)c(=O)c2cc1OC 10144228 CIVCFKBLPZCFGS-UHFFFAOYSA-N 473.595 3.255 0 40 JGAB C[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1nc2ccccc2n1C(F)F 10638497 WNSIMTJDZKKQJT-CYBMUJFWSA-N 454.474 3.111 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3Br)cc2)C[C@H](C)O1 11621331 NHMIJEHHQJERQC-GJZGRUSLSA-N 482.400 3.298 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1ccc(N(C)C)cc1 12554137 BMWJYFBJSJWDBL-MRXNPFEDSA-N 484.578 3.418 0 40 JGAB Cc1ccc(NCC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 12594889 IWDNDTVNDVZJBH-LJQANCHMSA-N 467.591 3.458 0 40 JGAB CN(Cc1nc2ccccc2n1C(F)F)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12629191 UJCJBPPBZYXDFW-UHFFFAOYSA-N 484.550 3.037 0 40 JGAB CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 12907738 RXYDKHKEDLTCDE-DEOSSOPVSA-N 492.645 3.106 0 40 JGAB CN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)[C@@H]1CCc2ccccc21 12911285 FKZQVFGZUGNIBT-JOCHJYFZSA-N 470.591 3.395 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13100402 KWVNKTIXNNQALQ-UHFFFAOYSA-N 456.564 3.011 0 40 JGAB CC(=O)c1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 13134825 FTWKSYIELHXHIV-UHFFFAOYSA-N 480.542 3.438 0 40 JGAB CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 13565672 VHRJXJHPRKFHCU-OAQYLSRUSA-N 463.912 3.086 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1Cl 13609202 DJPJYAPWALNKFM-HNNXBMFYSA-N 498.432 3.215 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[C@H]3COc4ccccc4O3)C2=O)cc1 14141832 FHAZQQFLSBHNKN-NRFANRHFSA-N 460.486 3.339 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)n1 14235302 LRANXTMAUULJAP-UHFFFAOYSA-N 472.574 3.226 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(Cn3nc(Cc4cccs4)n(C)c3=S)CC2)cc1 14238749 UQBGUGDWDIQWNR-UHFFFAOYSA-N 477.681 3.266 0 40 JGAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)C1 14239646 LGMCUZRATGZAMZ-INIZCTEOSA-N 484.496 3.460 0 40 JGAB CCOC(=O)c1c(CN2CCN(C(=O)OCC)CC2)n(C)c2cc(Br)c(O)cc12 14944467 XCCOJANJZJBGIK-UHFFFAOYSA-N 468.348 3.097 0 40 JGAB Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1 16472478 WNERVTGGAAMWNV-UHFFFAOYSA-N 487.622 3.414 0 40 JGAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)CCNC(=O)CCC(=O)c1ccccc1 16695601 UWXNIQGIRUBJIF-UHFFFAOYSA-N 494.500 3.261 0 40 JGAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 17701799 BALKVWRFJGOTKO-HXUWFJFHSA-N 452.580 3.172 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1 18086178 JTLCHNXEERFFOG-UHFFFAOYSA-N 484.603 3.272 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(Cl)cc1 20637108 JQXGLQSUCRRGSF-WOJBJXKFSA-N 458.921 3.008 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 21913824 RETBQSJROOUJKG-UHFFFAOYSA-N 489.594 3.487 0 40 JGAB O=C(NCC(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)c1cccc(OC(F)F)c1 22321199 WGPIQZOAQNWPDE-UHFFFAOYSA-N 486.544 3.486 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc(Cl)cc1 23055164 CYEBXGZHOSSMMN-UHFFFAOYSA-N 458.931 3.145 0 40 JGAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)C1 23818623 QNZFFOUDMTZXBI-JOCHJYFZSA-N 467.997 3.472 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)cc2)c1C 24824625 MAQYASMRMVLSAP-UHFFFAOYSA-N 450.495 3.077 0 40 JGAB O=C(NCCCn1cnc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 25169927 PADFVFQHEYCWCL-MRXNPFEDSA-N 497.440 3.220 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)NCc1ccccc1CN1CCOCC1 27037577 ZMPVPBJAAXWZRQ-UHFFFAOYSA-N 469.636 3.391 0 40 JGAB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(c2ccc(C(=O)O)cc2)C3=O)cc1 32598037 YSBCLFLEMBLNGQ-HXOBKFHXSA-N 482.539 3.331 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1C(=O)NCc1ccco1 32754419 ZZNVDBMRMCIWIH-UHFFFAOYSA-N 480.952 3.260 0 40 JGAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 32759049 WVICTPWAUCESAK-HNNXBMFYSA-N 455.561 3.100 0 40 JGAB CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1 36360487 UPPCWXWUARSORH-GOSISDBHSA-N 451.907 3.058 0 40 JGAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)ccc1OC)CC(=O)N2 40390615 JAALKUXNDMMJES-KGLIPLIRSA-N 459.934 3.265 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4C)CC3)=C2C(=O)OC)cc1 57415378 IZRVRQOPIBHKLV-RUZDIDTESA-N 478.593 3.305 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccco3)cc2c1 57643426 YHHBHGJYGCSNQA-UHFFFAOYSA-N 460.494 3.350 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1 61935891 WVRYEBVPGWRZFJ-UHFFFAOYSA-N 450.539 3.341 0 40 JGAB Cc1cc(=O)c(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)nn1-c1cccc(C(F)(F)F)c1 69627793 QTADVOYJPJKUFC-UHFFFAOYSA-N 499.537 3.237 0 40 JGAB Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4F)[C@H]3C2=O)c1 101083549 LHVSDVCSZNSHSR-ZWKOTPCHSA-N 474.290 3.137 0 40 JGAB Cc1nc2sc3c(c2c(=O)n1NC(=O)CC12C[C@H]4C[C@H](C1)CC(n1ncnn1)(C4)C2)CCCC3 102584532 CXYFLBGAYKYBKO-FNZWZJOASA-N 479.610 3.088 0 40 JGAB Cc1cc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)no1 113560454 BWAFNWKPDFETKI-YESZJQIVSA-N 455.492 3.013 0 40 JGAB CC(C)NC[C@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)C[C@@H]3O)CC1)c1ccc(Cl)cc1 209815954 GRZXWCHAXNAUHY-VDGAXYAQSA-N 458.006 3.101 0 40 JGAB in-vitro CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222428262 STBLXVWPYHDZIX-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223070097 STGSAPALSWQWTB-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223506667 DPLVMIPELFPQHU-NRFANRHFSA-N 479.602 3.435 0 40 JGAB CC[C@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223686881 LUVQBGVOYJIZPU-IBGZPJMESA-N 470.588 3.043 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NCC(C)C 224136684 YAZSKMFVMWWDPR-HXUWFJFHSA-N 499.633 3.109 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224531452 RIBPVHZPYSDOKN-JOCHJYFZSA-N 477.602 3.171 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224919656 DKXDQZLPUMHFCF-QHCPKHFHSA-N 489.638 3.041 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225143708 UEAZJABLLCULJP-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522632 PLBDKOGPFHBNFA-NRFANRHFSA-N 473.639 3.320 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225544416 BZHOHVHYQYIOKJ-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 225709509 AWIVQLHBRIJCCO-UHFFFAOYSA-N 481.621 3.229 0 40 JGAB O=C(NC1CCCC1)c1cc([C@@H]2CCCCN2C(=O)C2CCN(Cc3ccncc3)CC2)n[nH]1 257280225 OJZUGFXQQCCIPG-DEOSSOPVSA-N 464.614 3.443 0 40 JGAB O=C(CN1CCC(c2ccccc2)CC1)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257308891 TYPYGLREJYCSRU-SANMLTNESA-N 467.541 3.260 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)CCCc2cn[nH]c2)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257314270 UWDBUUNTLPZFKU-OSNGURLVSA-N 484.547 3.208 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260771431 WHXOOTGUKOWLNN-HXUWFJFHSA-N 489.638 3.102 0 40 JGAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1 408647675 UICQAUNCQXJWFQ-UHFFFAOYSA-N 453.451 3.685 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 408706100 VGDGKIDVEWRNGB-UHFFFAOYSA-N 471.000 3.274 0 40 JGAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc2c(cc1OC)OCO2 409051158 AYXYMQFKBPSCPB-CHHVJCJISA-N 460.895 3.225 0 40 JGAB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NC(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl 575419582 UBNWCWGHKOMEER-HZPDHXFCSA-N 461.798 3.018 0 40 JGAB CNC(=O)C12CCCCN(C(=O)c3ccc(Cl)cn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574132 DFLMBAXLYJMBAA-UHFFFAOYSA-N 499.011 3.409 0 40 JGAB COc1ccc2oc([C@H](C)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)c(C)c2c1 1585397148 XLZQHNDVHOCNAD-WJPUGNRLSA-N 454.498 3.271 0 40 JGAB O=C(c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)N1CCCc2ccccc21 854171 JBCCDBPNSPGEEF-UHFFFAOYSA-N 465.369 3.063 0 40 JGAB C[C@@H]1CCc2c(sc3nc(CN(C)CC(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c(=O)c23)C1 2649764 ZEYINSSQVBFRQA-MRXNPFEDSA-N 481.622 3.017 0 40 JGAB O=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(F)c3)c2=O)CC1)N1CCOCC1 8605886 LOLKQBAZOUOLEM-UHFFFAOYSA-N 485.581 3.077 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)CC2(CCCC2)C1=O 8745382 BOIYPYZETSVVIE-UHFFFAOYSA-N 465.506 3.214 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8818885 RHJCNONRUZIWBT-VLJKQJGGSA-N 488.565 3.389 0 40 JGAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 8855653 QBBGMINWYFOGMI-UHFFFAOYSA-N 478.578 3.133 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(OCc4csc(C)n4)cc3)CC2)n1 8922866 RQUUGNSTRPQXBL-UHFFFAOYSA-N 456.593 3.323 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9349274 XGACRMOUEXYJHX-UHFFFAOYSA-N 466.582 3.140 0 40 JGAB CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccc5c(c4)OCO5)nn23)cc1 9415305 NDPVKHSLDBSGLG-UHFFFAOYSA-N 463.519 3.327 0 40 JGAB COc1cc(Cl)c(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1OC 11067639 OBAMKNONZHYYHJ-CYBMUJFWSA-N 463.943 3.157 0 40 JGAB Cn1c(=O)c2c(SCC(=O)c3ccc(Cl)cc3)nc(-c3cccs3)nc2n(C)c1=O 11758324 AHSNHYAWIKFKHM-UHFFFAOYSA-N 458.952 3.384 0 40 JGAB COc1cccc(NC(=O)Cn2c(=O)n3nc(-c4cccnc4)nc3c3c4c(sc32)CCC4)c1 12391698 JUOXBCQMYDMFAM-UHFFFAOYSA-N 472.530 3.304 0 40 JGAB Cc1sc2nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n(CC(C)C)c(=O)c2c1C 12566972 FKJKDTZXNHIBFB-UHFFFAOYSA-N 488.635 3.401 0 40 JGAB O=C(CCCOc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12794062 WBOHYYGVYCZERH-UHFFFAOYSA-N 485.375 3.280 0 40 JGAB CC[S@](=O)c1ccccc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 12798518 SIBQFVPCKLSWDD-GDLZYMKVSA-N 450.582 3.250 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)NC2CCCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 12897595 IBJBJZPTYGGYRU-MRXNPFEDSA-N 494.544 3.494 0 40 JGAB COc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CCCS4)cc1 12933242 LWHKKQWQTFOALT-SNVBAGLBSA-N 476.605 3.170 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C[C@H]2CCCO2)cc1 13163510 AGYBYUTYAKRIGQ-IFMALSPDSA-N 478.578 3.331 0 40 JGAB COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1OC 13370763 YNKGDJWIHICHTQ-PBQROFAYSA-N 464.555 3.427 0 40 JGAB CC(C)[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502858 YKGKRKLMUUSYBS-HSZRJFAPSA-N 487.553 3.071 0 40 JGAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 13503137 JNXJUKXUEFIABO-QHCPKHFHSA-N 487.553 3.071 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 14115329 UYSIOUISJANKBA-XMMPIXPASA-N 480.524 3.477 0 40 JGAB O=C1CCSc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)cc2N1 14200524 OGJQVSDKWRIZBY-UHFFFAOYSA-N 485.631 3.146 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1S(=O)(=O)N(C)C 14868025 XVVQNKWXTIJASD-UHFFFAOYSA-N 499.355 3.177 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3nc4ccccc4n3C)cc2)cc1 15132058 TZSUQDKIGMWNIW-UHFFFAOYSA-N 450.520 3.313 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959748 OWTJMCQRZRBACN-PBQROFAYSA-N 484.021 3.365 0 40 JGAB biogenic O=C(NCc1ccc(F)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844719 RQUDPIKLCISMCO-UHFFFAOYSA-N 477.558 3.467 0 40 JGAB O=C(COC(=O)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)Nc1cc(F)ccc1F 16845359 HISNDSRUQVUOHC-NRFANRHFSA-N 473.457 3.163 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cc1 18539879 WDTXWDBMOJDQQE-QGZVFWFLSA-N 485.585 3.091 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)CC1 20045664 FCXDHWNIYDNOFR-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12 20602354 WEYZYSPRJBBHPC-FSYBSQHJSA-N 484.581 3.078 0 40 JGAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccco2)c1 21577386 QIAXDSVOLZRZQZ-UHFFFAOYSA-N 492.557 3.155 0 40 JGAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)c1cccs1 22851695 VFGIWUFDXKYCQJ-HXUWFJFHSA-N 489.594 3.458 0 40 JGAB COc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1OC 22874514 DVAZUBQCDBXBET-UHFFFAOYSA-N 455.330 3.159 0 40 JGAB CCOc1c(Br)cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1OC 23011232 JSNWLUXXXCAWBJ-UHFFFAOYSA-N 492.370 3.379 0 40 JGAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCCO2 25388997 PXBQEUNHQKNKQF-LAUBAEHRSA-N 484.549 3.364 0 40 JGAB CCC(=O)Nc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 26314958 RLTRZUNFHDQIQD-UHFFFAOYSA-N 498.527 3.270 0 40 JGAB CCOc1ccc(N[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)N(C)C 32853676 WHQOGLBHUZXHLZ-NRFANRHFSA-N 458.540 3.424 0 40 JGAB O=C(CN1CCN(CCSc2ccccc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 32932765 XYMSKOSDGGCUIA-UHFFFAOYSA-N 457.003 3.269 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3CCN(C(=O)c4cccs4)CC3)[C@@H](c3ccco3)C2)cc1 35392589 QESCPKOANABSNT-OAQYLSRUSA-N 478.574 3.485 0 40 JGAB NC(=O)c1c(SCC(=O)NCc2ccc(Cl)c(Cl)c2)sc2c(O)cc(=O)[nH]c12 40285891 ZSWYXAAIEPRRIU-UHFFFAOYSA-N 458.348 3.109 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1nnc(SCc2ccccc2)s1 44441147 GFKFWGPVDSWXEE-MRXNPFEDSA-N 477.637 3.185 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 44842816 UHXVNAOBLCDOEE-UHFFFAOYSA-N 458.561 3.174 0 40 JGAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OC(C)C 44885067 FZBJVJCYSBCXFM-UHFFFAOYSA-N 460.596 3.341 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3ccccc32)cc(OC)c1 51316140 RTBCESVNGUJCJZ-UHFFFAOYSA-N 459.502 3.425 0 40 JGAB CN(CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Cc1nc2ccccc2s1 57315542 RRZZQNGGLBBUDS-UHFFFAOYSA-N 485.569 3.255 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 57607890 SXDCRIZEUQJFKQ-NRFANRHFSA-N 452.559 3.037 0 40 JGAB COc1ccc(C(=O)Nc2[nH]nc(-c3ccncc3)c2C)cc1S(=O)(=O)NC1CCCC1 58023231 GDVNNPNYMZDUDV-UHFFFAOYSA-N 455.540 3.262 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCCC1=CCCCC1 67208227 BTLCPXJOLCKFEL-UHFFFAOYSA-N 456.344 3.327 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(Cl)cc4)CC3)=C2C(=O)OC)cc1 67689675 SXKYLQRZIBRAIF-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB COc1ccc2c(c1)O[C@]1(C)C[C@@H]2[C@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 100894058 IULBRHQCSKTCEL-VDZJLULYSA-N 452.326 3.012 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222781797 BFTUJCIXSGQGLV-HXUWFJFHSA-N 495.601 3.054 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2ccccn2)cc1 222961026 PXBDJSNJUPCQIX-LJQANCHMSA-N 477.561 3.384 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222988293 NDLAOUMMWNHJLP-OAQYLSRUSA-N 473.639 3.421 0 40 JGAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 223149791 XNLZKSQQTRVSSA-UHFFFAOYSA-N 462.637 3.484 0 40 JGAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223399997 VUNLHTCCJWEFHI-QFIPXVFZSA-N 480.030 3.074 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223494137 CCAYNUDSVZRZDD-QFIPXVFZSA-N 473.639 3.172 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224238205 PUYVRTFDLGKGPR-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(=O)(=O)N(C)C)c1 224672870 KGTGCXQIQWTBIK-UHFFFAOYSA-N 472.655 3.219 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccc(OC)c(OC)c3)ccc21 225732802 MEKMZSSXUJMFMH-UHFFFAOYSA-N 450.582 3.401 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)cc1 226072285 BOQSHNZGFPGRFU-UHFFFAOYSA-N 485.635 3.089 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245229814 GHCROGJSNHEZNU-BTKWVRSESA-N 462.452 3.483 0 40 JGAB CCc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260855927 GITVGJMZGHRVEA-XMMPIXPASA-N 487.666 3.391 0 40 JGAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260895279 HPFLXNZNXRECDF-DLBZAZTESA-N 473.378 3.494 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 408590912 HBRHJPAELDDFJJ-UHFFFAOYSA-N 452.960 3.020 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(F)cc1 408657316 PADYFTZGVHJSKP-HXUWFJFHSA-N 489.503 3.019 0 40 JGAB CCCC[C@H](C(=O)OCC(=O)Nc1cc(OC)ccc1OC)N1C(=O)c2ccccc2C1=O 408671060 YHPGPVVOPRYWRB-LJQANCHMSA-N 454.479 3.041 0 40 JGAB N=C1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3I)cc2)S1 408763302 RZGXTBJFAMCSSS-DHDCSXOGSA-N 479.299 3.447 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N[C@@H]1CCc3cc(OC)c(OC)cc31)C=C2 524731577 CMOPWYYDZILRKR-HXUWFJFHSA-N 466.534 3.270 0 40 JGAB biogenic OC[C@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2cccnc2)n1 604382056 BHKNFEDCEFGIJU-UGESXGAOSA-N 458.484 3.248 0 40 JGAB biogenic,in-vitro CC(=O)N1CCC(Cc2ccccc2F)(C(=O)NS(=O)(=O)c2ccccc2Br)CC1 2037873446 LBCSUHHXRGCQQD-UHFFFAOYSA-N 497.386 3.265 0 40 JGAB OC1(CN2CCOC[C@@](O)(COc3ccc(F)c(Cl)c3)C2)CCN(c2ccc(F)cc2)CC1 2037946960 IMBKKAARFDILCZ-XMMPIXPASA-N 482.955 3.092 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O 891934 YJQOZPQLTSIQJN-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1352143 VGFVVKBZEPAGJE-INIZCTEOSA-N 466.904 3.375 0 40 JGAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NCc1ccc2c(c1)OCO2 2662898 VLZOQKMSZOCYFK-UHFFFAOYSA-N 456.458 3.136 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1 4411445 XHCWDZOTIDMTMC-GOSISDBHSA-N 494.573 3.382 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281112 KTKIBODTYAEFSJ-QHCPKHFHSA-N 477.569 3.208 0 40 JGAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)o2)cc1 8720456 DTZHHARSKFUVAD-LBPRGKRZSA-N 486.531 3.275 0 40 JGAB CC1(C)CC(=O)c2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)nc2C1 8895230 RVJBZOAVIWJLFT-HNNXBMFYSA-N 451.545 3.229 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(OCc2ccccc2)cc1 8937957 DPERQGCSSMFSBT-SANMLTNESA-N 457.486 3.434 0 40 JGAB CCOc1ccc(OCCCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8982041 GNJYWOKTSIJMKL-UHFFFAOYSA-N 466.531 3.043 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9110347 SLXXCQAYDWUEDR-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9390476 HKTMUMIVTPPNJS-IBGZPJMESA-N 450.944 3.292 0 40 JGAB CSCC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 9410794 ADQFQCKUIGKLLR-QFIPXVFZSA-N 477.634 3.078 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9670357 UAWATTNMIFOKEG-INIZCTEOSA-N 451.470 3.271 0 40 JGAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)NCc1ccc2c(c1)OCO2 9751084 JRMLLNHJXSWJIP-INIZCTEOSA-N 493.541 3.459 0 40 JGAB Cc1nn(Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1 9762621 LNHASCLUHFPLSU-UHFFFAOYSA-N 477.590 3.422 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H](NC(N)=O)c1ccccc1Cl 9779405 NKRYFBGJRRGKPT-SFHVURJKSA-N 495.001 3.261 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 9791831 JGSHZPVFLRAUBU-QMTYFTJSSA-N 494.548 3.395 0 40 JGAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 9876456 RSWKCINEDZSCDZ-JWQCQUIFSA-N 472.589 3.289 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)c3cc(C)n(Cc4ccc5c(c4)OCO5)c3C)C2=O)cc1 9876707 PATDKLCXJNXXCT-UHFFFAOYSA-N 489.484 3.069 0 40 JGAB O=C(CNC(=O)c1ccccc1)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10042015 DLSUZNBKAHAIOL-DEOSSOPVSA-N 464.905 3.353 0 40 JGAB Cc1cccc2sc(N(CCN(C)C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12 10186936 VJGNSHQURHZTHC-INIZCTEOSA-N 478.665 3.414 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 11678103 QIKOYFZJTMBLSG-HFKUYRRBSA-N 452.551 3.262 0 40 JGAB O=C(O)c1csc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 12551987 FODQIZKVLSTYKL-UHFFFAOYSA-N 456.498 3.187 0 40 JGAB O=C(CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1)N1CCCCC1 12594759 JUYIHXRRXOJAKY-UHFFFAOYSA-N 463.607 3.371 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 12599915 WGJSOHDIAWUGGL-WEYGHZABSA-N 481.611 3.177 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1 12710351 FRYXAXXXPYAXBZ-JTYJAPAGSA-N 487.597 3.384 0 40 JGAB CCCCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3ccccc3Br)cc2C1=O 12754655 XXCUOJWADIVHFT-UHFFFAOYSA-N 458.312 3.214 0 40 JGAB C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 12799242 BOUXQOQZMJTXGL-QHCPKHFHSA-N 491.430 3.288 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F 13014586 RYCSKYAKGFGKJO-INIZCTEOSA-N 453.486 3.053 0 40 JGAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC 13041850 GJOIXIQSHIZHIE-UHFFFAOYSA-N 472.485 3.259 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 13095784 PRURBUURYRFUHR-OTOIZHKDSA-N 493.585 3.050 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)NC(=O)N[C@@H]1C 13114771 YMWYWXZEYWUGEE-OAHLLOKOSA-N 477.521 3.355 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 13164759 BGXIMZJSAKGRQY-URXFXBBRSA-N 463.515 3.150 0 40 JGAB COc1ccc2c(CCNC(=O)[C@H]3CCCN(c4nc(Cl)nc5[nH]cnc45)C3)c[nH]c2c1 13553130 LUJYONXRXAPVOH-AWEZNQCLSA-N 453.934 3.072 0 40 JGAB Cc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)n2)cc1 13567043 UDBXHXOXLFVHMF-UHFFFAOYSA-N 450.520 3.135 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(Cl)c2)oc1N1CCOCC1 13723300 SLHQEQFFVKSDDW-UHFFFAOYSA-N 462.911 3.436 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2C)cc1 13845076 OWMIBUMLEVLYND-UHFFFAOYSA-N 456.524 3.310 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 13856930 LGVWVZTXOVQXJP-VWLKPLNNSA-N 458.514 3.489 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)ccc1Cl 14233069 MMZXQBSTSFHWRR-QGZVFWFLSA-N 461.975 3.391 0 40 JGAB Cc1cccc(Cl)c1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019731 SZJLLLGQCCCJNV-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB Cc1cc(OCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(C)c1Cl 16269433 QBPIIEUMVDLCNT-UHFFFAOYSA-N 451.976 3.056 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 16694311 XWZHCXCHTXUSDH-YWQVGUHYSA-N 493.589 3.174 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1cccc(C(F)(F)F)c1 17179425 MSZGIRXYFMGANM-AWEZNQCLSA-N 488.557 3.156 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 17295117 CPEUWLIWNABFLD-UHFFFAOYSA-N 483.590 3.104 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 17300015 KXJBSFYDWPHKMC-FSSWDIPSSA-N 480.442 3.298 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 18003140 WAGYNKQFCCKGSK-UHFFFAOYSA-N 459.502 3.322 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20019708 HYWSGPLHBAVOMO-AWEZNQCLSA-N 455.374 3.394 0 40 JGAB COc1ccccc1CNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20234182 NHOHVXLDVMOMGG-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCCC[C@@H]1C 21127314 YEZUGAFMUIIEHX-GJZGRUSLSA-N 495.985 3.491 0 40 JGAB C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 21735730 FJIRANMXGVDBDS-SSOJOUAXSA-N 470.953 3.499 0 40 JGAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3cccc(OC(F)(F)F)c3)C1=O)CC2 22609418 FHYKJBNLDSLGBB-QGZVFWFLSA-N 450.413 3.293 0 40 JGAB NC(=O)c1cc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc(C(N)=O)c1 23560405 NBHMXIYQRCWHHP-UHFFFAOYSA-N 463.544 3.287 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1SCC(=O)N1CCCC1 23844432 KCBUYTXMZHSWSH-UHFFFAOYSA-N 453.608 3.163 0 40 JGAB COc1cc2nc(CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)[nH]c(=O)c2cc1OC 23847177 MSKXTVGHSAJVJN-UHFFFAOYSA-N 463.460 3.066 0 40 JGAB Cc1sc2nc(CN3CCOCC3)nc(Sc3nnnn3-c3cccc(F)c3)c2c1C 23989410 RQIYTUSCVBVKCN-UHFFFAOYSA-N 457.560 3.406 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(CN4CCOCC4)cs3)cc2)cc1 24096940 KXHJZGZLDNLLAJ-UHFFFAOYSA-N 472.592 3.337 0 40 JGAB CCCOc1ccc(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 24750958 RMZVTIRUKPXVNX-UHFFFAOYSA-N 450.539 3.259 0 40 JGAB COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc12 25014394 KGIBEVNENYFLOB-UHFFFAOYSA-N 482.493 3.471 0 40 JGAB Cc1nc(C)n(CCN(S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)n1 28295860 XZNYKJXMQMLBQT-UHFFFAOYSA-N 489.406 3.282 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21 29478272 MFEPSDDSBFGYBV-LBPRGKRZSA-N 454.524 3.218 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)[C@H](C)N3)ccc2C)c1 32672265 PDYWHHXLDGGMLF-SFHVURJKSA-N 491.573 3.381 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2csc(N3CCCC3=O)n2)ccc1Cl 32744509 PGALSLHBSUXJQR-UHFFFAOYSA-N 471.004 3.135 0 40 JGAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2N)sc2c1CC[C@@H](C)C2 32945168 DAOUIIPBQGLGTR-GFCCVEGCSA-N 457.581 3.363 0 40 JGAB COC(=O)c1sccc1NC(=O)Cn1cc(-c2nc(-c3ccc(OC)cc3)no2)ccc1=O 33293180 ITNJCBWFVJMGSR-UHFFFAOYSA-N 466.475 3.061 0 40 JGAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCc4c(C(=O)OC)cccc43)nc12 40139200 GFBCLKTXMIPXDW-UHFFFAOYSA-N 493.589 3.414 0 40 JGAB COc1ccc(C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)cc1OC 41089886 NIOFHNSNAQWAHZ-UHFFFAOYSA-N 456.911 3.419 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)N2CCC(C)CC2)cn3C2CC2)CC1 51364298 LKQWRHJDTJXMIC-UHFFFAOYSA-N 498.599 3.033 0 40 JGAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1 57492314 LZXZMJVUDASLIT-UHFFFAOYSA-N 463.515 3.241 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689731 JEGBJTKNDPVQPZ-VWLOTQADSA-N 494.592 3.087 0 40 JGAB Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100809037 NKEJOXFMFFHAFJ-JPYDYGJZSA-N 469.537 3.385 0 40 JGAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCOCC1 106690202 VQMMMMRADXSDIT-BKUYFWCQSA-N 486.521 3.308 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 108973802 QTPJVVWEOFDSOM-HXUWFJFHSA-N 483.594 3.118 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222988053 HXWGYYMOSZDEJB-SFHVURJKSA-N 480.030 3.294 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223543227 IPUMPSXDFFVHKD-SFHVURJKSA-N 495.592 3.107 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Br)cc1 223642062 OTPDXBNGLJEKIV-UHFFFAOYSA-N 461.765 3.064 0 40 JGAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(OC)cc1)S(C)(=O)=O 224176574 CMIVAKQFZLQDHZ-HXUWFJFHSA-N 454.976 3.397 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224195447 OTPRUIITQDCDNJ-QFIPXVFZSA-N 473.639 3.267 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225065048 OJFGNWFRYQBGHS-OAQYLSRUSA-N 473.639 3.219 0 40 JGAB COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 225104734 PDVCXEZGLCCUPV-ZDUSSCGKSA-N 466.581 3.215 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 225474931 WFPOPNNDZFOIGY-UHFFFAOYSA-N 454.552 3.104 0 40 JGAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccc(OC)c(NCc3ccncc3)c2)C1 257202165 AKTBQEQKAPVGCM-AREMUKBSSA-N 459.550 3.017 0 40 JGAB O=C(C[C@H]1CN(C(=O)CCCn2cncn2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257211461 BYXWJJNAEKXCNO-UGKGYDQZSA-N 474.005 3.410 0 40 JGAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)C[C@H]3C[C@H]21 257225067 FERMPNBEGOMHDR-IZNSETQVSA-N 480.561 3.449 0 40 JGAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2cccnc2)c1 257306525 SUOUKHMDUNWULP-VWLOTQADSA-N 457.578 3.075 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccccc2)CC1 408545928 BUENCGOJUJHSPF-UHFFFAOYSA-N 451.548 3.458 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1OC 408587622 BRKDXXZXNVQGJZ-UHFFFAOYSA-N 497.013 3.316 0 40 JGAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1 408600638 BOQKNAHXOVXLTJ-UHFFFAOYSA-N 456.973 3.100 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Cl)c(Cl)c1 408650781 BYGUSLXGBTUZOT-LBPRGKRZSA-N 484.723 3.322 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408656081 IIYCCVYTXRTFFB-YMTGICSTSA-N 498.576 3.037 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 408659256 KJEKORJSAUWTBY-WQTXXOFMSA-N 460.486 3.109 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 408990413 VRFGCDDFLCSTNK-VZIOXZNFSA-N 496.560 3.345 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC 409358746 LOKLLYTUFKFKMP-MOSHPQCFSA-N 490.578 3.322 0 40 JGAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 409392193 QAIHJRKKLHUGPA-UHFFFAOYSA-N 485.949 3.208 0 40 JGAB CCCc1cc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)no1 643555581 BYMINMUGHRZPKQ-SANMLTNESA-N 469.582 3.492 0 40 JGAB O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCC1CCOCC1 643572745 HGYFRHYXNIZDLI-UHFFFAOYSA-N 493.648 3.453 0 40 JGAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CN3CCN(C)CC3)CC2)C(=O)N1 643579507 CORSEOAYXWNTAL-VWLOTQADSA-N 498.712 3.179 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCc1ccccc1)OCCO3 891288 ZUWWJJLPDVDFAO-HXUWFJFHSA-N 465.575 3.355 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(Cc3cccnc3)CC2)cc1 1346096 WBZLLDQYLMYVSP-HSZRJFAPSA-N 461.595 3.094 0 40 JGAB Cc1cc(C)n(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)c(=O)c1C(N)=O 2735518 VRMMBBYECNEUSW-UHFFFAOYSA-N 470.323 3.289 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2c[nH]c3ccccc32)cc1 3216808 DVAUMEFPLQNIPF-UHFFFAOYSA-O 459.511 3.147 0 40 JGAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3366399 NKQCLEVGPCHUFT-UHFFFAOYSA-N 470.595 3.270 0 40 JGAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 6409684 WSMAWFJTEKNWGC-UHFFFAOYSA-N 466.607 3.394 0 40 JGAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](CC(C)C)C(=O)NC1CCCC1 6631448 SKWUUMPYVOMVSF-QGZVFWFLSA-N 487.626 3.343 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1F 8601864 UBDKKVRJIHGXHP-HXUWFJFHSA-N 453.513 3.229 0 40 JGAB O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 8734484 VTUQMJYXDABAGF-UHFFFAOYSA-N 454.426 3.478 0 40 JGAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC[C@@H](C(=O)NCCCC(=O)O)C4)c(C)c3cc12 8765444 RYUTYCMQUHUTCU-QGZVFWFLSA-N 482.533 3.308 0 40 JGAB biogenic CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1C)c(=O)n2Cc1ccccc1 9120517 ITSHTYNDSRKXNV-UHFFFAOYSA-N 451.914 3.028 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519462 VIXYRLSELXICPY-UHFFFAOYSA-N 461.518 3.272 0 40 JGAB Cc1c(NC(=O)[C@H](C)Sc2nnc([C@H]3COc4ccccc4O3)o2)c(=O)n(-c2ccccc2)n1C 9537355 ZRENPHCZAUSYRT-HNAYVOBHSA-N 493.545 3.499 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=S)Nc1ccc(C)c(Cl)c1 9612968 GXRXFIADTQCGDY-UHFFFAOYSA-N 455.989 3.487 0 40 JGAB Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)o1 9634353 CADRQHIGCXHSFX-UHFFFAOYSA-N 452.842 3.090 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)c3c(c2)OCO3)c1 9672441 SDLDGPSWOAPYEJ-UHFFFAOYSA-N 495.985 3.188 0 40 JGAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9818064 BOAOLIFTXSWNSO-HMMYKYKNSA-N 467.635 3.480 0 40 JGAB CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)cc1 11964166 PEIMZHYDBXTZEJ-UHFFFAOYSA-N 495.605 3.128 0 40 JGAB COc1cc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)cc(OC)c1 12415608 ZOXPVWLOIDUBMN-UHFFFAOYSA-N 466.563 3.489 0 40 JGAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)Nc1ccc(F)cc1 12569184 IDBICSWKMLWGAY-CQSZACIVSA-N 492.554 3.016 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 12599671 FYPQHJUEIHXLSG-FQEVSTJZSA-N 460.534 3.289 0 40 JGAB COCCN(CCOC)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 12743798 AUUKDJIWYBBOLO-UHFFFAOYSA-N 465.572 3.313 0 40 JGAB CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)N(C)C)cc1 13005568 RWPNNOZQSJPJMI-JOCHJYFZSA-N 479.593 3.347 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1)c1ccccc1 13624790 DUQYRQKDPWZWFW-ICSRJNTNSA-N 455.580 3.092 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711302 HZHDZWFWCIABPM-OAQYLSRUSA-N 479.624 3.045 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1 14870952 KBIBQUDLGIBDCS-UHFFFAOYSA-N 483.424 3.265 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 14932677 YNSPJEBKAFBGEB-UHFFFAOYSA-N 484.484 3.274 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCCC1 15563339 GBRQZNOEBVAPEF-UHFFFAOYSA-N 475.586 3.361 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 16012512 FNUQXOLZOTYMHU-IMIIHFCZSA-N 491.906 3.352 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)s1 16146526 PTSBHMSRIDSWGT-UHFFFAOYSA-N 456.973 3.018 0 40 JGAB CN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 16187598 AZITTZSSPHJGMT-JXMROGBWSA-N 463.603 3.318 0 40 JGAB O=C(N[C@@H]1OC(=O)C(Cl)=C1Nc1ccccc1)N[C@@H]1OC(=O)C(Cl)=C1Nc1ccccc1 16490158 BAQOSPCISAQAIW-QZTJIDSGSA-N 475.288 3.176 0 40 JGAB CCn1cc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839019 URFJNGUXOXETSN-UHFFFAOYSA-N 483.572 3.076 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1c(C)cccc12 17135797 GNIIYUYSVLZUGS-XMMPIXPASA-N 466.563 3.484 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(C)(=O)=O)ccc3C)CC2)c(C)c1 18700953 YGKKMCRJZADDCN-UHFFFAOYSA-N 464.609 3.055 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19818527 ZVIKGYVWSVYXRT-FCHUYYIVSA-N 467.522 3.205 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 20018924 SJLKRWYORKMHTI-LJQANCHMSA-N 468.575 3.472 0 40 JGAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20024071 HZYJDWRZHSLARF-UHFFFAOYSA-N 468.575 3.431 0 40 JGAB COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2=O)cc1OC 20605524 ZYZSYLVVJHMKRS-UHFFFAOYSA-N 469.803 3.468 0 40 JGAB CCN1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1 22254169 OXLDHARKZLDDKW-UHFFFAOYSA-N 496.029 3.101 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2scc(-c3cccs3)c12 23982610 SEBMAFDVRMNFPY-UHFFFAOYSA-N 490.607 3.359 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCN(Cc2ccncc2)CC1 23994831 LLPYMEVZCWPAOH-UHFFFAOYSA-N 474.590 3.418 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)sc(C)c1C 28799821 XRLVCKRIDGEGPW-UHFFFAOYSA-N 499.328 3.236 0 40 JGAB CC(=O)N[C@@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1 31617528 TYPRDBBMICKCOR-QFIPXVFZSA-N 478.014 3.139 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)CC1 32000972 QHBKUQJZFAIHBQ-UHFFFAOYSA-N 482.071 3.384 0 40 JGAB COc1ccc(-c2nnc(S)n2CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 32768412 WZDKGFLAGIEJMY-SFHVURJKSA-N 452.536 3.377 0 40 JGAB COc1ccc(Cl)cc1COC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 32776072 JIBMZIGPWUGSHD-HXUWFJFHSA-N 469.943 3.166 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CSc3nc4ccccc4n3CC(C)C)C2=O)c1 32857696 CAHUNHBPWITNJQ-XMMPIXPASA-N 481.578 3.291 0 40 JGAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(OC)c1 32984907 WWJXBYBQWLQISD-UHFFFAOYSA-N 478.526 3.271 0 40 JGAB COC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21 33385237 XXPGUOAZCMCDFU-UUYOSTAYSA-N 489.553 3.436 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)c1 35105119 HMANKEDTPRNMKG-UHFFFAOYSA-N 455.536 3.369 0 40 JGAB CCN(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(Br)cc1 39985346 QOPQXTDHPVCDTO-UHFFFAOYSA-N 457.346 3.116 0 40 JGAB O=C([C@H]1CCCN(c2nc3ccccc3s2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 40114767 VAXZFWXDSTUFCS-SFHVURJKSA-N 470.620 3.046 0 40 JGAB O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 40161685 MFBYPJFWKWHPKT-UHFFFAOYSA-N 486.937 3.415 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc(OC)c1 57491181 GUNDCTHGJSIIRN-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 60363922 ORDKVCCTZDSRFD-AWEZNQCLSA-N 462.478 3.065 0 40 JGAB COc1ccc([C@@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O 96336054 JNOJLBNLOVSOQH-NFBKMPQASA-N 483.473 3.220 0 40 JGAB CC[C@@]1(C)Cc2ccccc2-c2[nH]c3nnc(SCC(=O)Nc4nccs4)n3c(=O)c21 101152916 ZGVJTCPBZUBBPY-NRFANRHFSA-N 452.565 3.496 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@@H]3C2=O)cc1 101275127 HOVJRDYMVQNULC-IRXDYDNUSA-N 483.282 3.001 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1 102001761 FTNVGMBCGGIQIS-HZPDHXFCSA-N 462.691 3.034 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1nnc(SC)s1 223091038 AMMRGAMYGOWQHD-UHFFFAOYSA-N 456.615 3.015 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1 223254046 IFRNQLWZZUGBOX-UHFFFAOYSA-N 456.568 3.052 0 40 JGAB CCOc1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1 224702319 GGOBYODJDIBSJH-UHFFFAOYSA-N 454.976 3.480 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1OC 224747106 QZDAOGOVIRHTIE-GOSISDBHSA-N 462.568 3.051 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 225216474 FXKYRPMBQNWUGV-CYBMUJFWSA-N 461.034 3.484 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671667 UKLXAOVZIAQTLS-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB COc1cc(OC)cc(C(=O)N2[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N[C@H]3CCCC[C@H]32)c1 251082927 YSEJRABLWRTTQZ-YTFSRNRJSA-N 465.550 3.293 0 40 JGAB O=C1CO[C@@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1Cc1ccccc1 257223900 DZKICIKZLHVFAN-HHHXNRCGSA-N 458.562 3.355 0 40 JGAB Cc1cc(O)nc(NC(=O)CN2CCC3(CC2)CO[C@@H]2c4cccc(O)c4OC(C)(C)[C@H]2C3)n1 257228612 FUODIVIBQIPGAO-LAUBAEHRSA-N 468.554 3.166 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261005606 SMFJWVMFQMTWGI-UXHICEINSA-N 459.612 3.093 0 40 JGAB CCCOC(=O)c1cc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)ccc1Cl 408541152 BTHBJAVIETTXOE-UHFFFAOYSA-N 452.920 3.187 0 40 JGAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1 408593168 LTDHNEJWHLXNGM-SFHVURJKSA-N 490.578 3.070 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1NC(=O)c1ccc(Cl)cc1 408604400 IMCHMIOVHVURMA-UHFFFAOYSA-N 479.967 3.349 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@H]1c1cccs1 408874041 XVPKAYVPRDQXHB-SQWSFHKJSA-N 453.589 3.498 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C 409059334 MKYXDQUPCSKESJ-UHFFFAOYSA-N 467.595 3.420 0 40 JGAB O=C1CN(C(=O)c2cccc(NC(=O)C[C@H](c3ccc(Cl)cc3)n3cccc3)c2)CCN1 524733355 KHLXEWOLKPDTRM-OAQYLSRUSA-N 450.926 3.332 0 40 JGAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cnnc1 585273251 YRHRKOQTJVYVDN-AREMUKBSSA-N 466.582 3.470 0 40 JGAB COc1cccc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)c1 643571044 SSPVIWHYSYKWGQ-NRFANRHFSA-N 487.984 3.223 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(F)c(F)c4)CC3)O2)cc1 2055795735 OKHSAHZKQDPSMR-QHCPKHFHSA-N 482.531 3.376 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1373576 DGMUZNIMXNCNDL-UHFFFAOYSA-N 474.565 3.205 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1nc(-c2ccccc2)cs1 3223124 HCIAFONXPXHPSF-UHFFFAOYSA-N 471.560 3.390 0 40 JGAB COCCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O 3494050 WGRMIAGAWQODFW-ZDUSSCGKSA-N 475.954 3.222 0 40 JGAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3550433 QBPRMTTXAUJJPF-UHFFFAOYSA-N 457.581 3.377 0 40 JGAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c2c1 5983535 REMVIOMSRYYWTF-UHFFFAOYSA-N 453.977 3.421 0 40 JGAB Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)n1Cc1ccccc1 8751679 MQVOAAOLKOSSDB-MRXNPFEDSA-N 473.624 3.441 0 40 JGAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 9198863 HJNPXAAGVDNGHP-MRXNPFEDSA-N 470.576 3.033 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N32)cc1 9423415 DQESSOZUHYOCGP-WQPRPRDESA-N 472.541 3.332 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N2CCCCCC2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9446542 KDFSSSNLKOIOPO-GOSISDBHSA-N 474.579 3.453 0 40 JGAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9469772 PCUYKUOVBISXAT-SANMLTNESA-N 480.524 3.421 0 40 JGAB COC(=O)c1[nH]c(Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c(C(=O)OC)c1C 9509307 GELDMDPFSBDEOC-UHFFFAOYSA-N 495.919 3.123 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(OC)c(OC)c3)c2)cc1 9546103 CUIXJAQQWDKVEJ-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(c2cccc(C)c2C)CC1 9546634 GKWSHHKIXRHZPK-UHFFFAOYSA-N 484.670 3.258 0 40 JGAB CCOc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1 9569014 FLUVZZMKSGCIMM-UHFFFAOYSA-N 453.499 3.293 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccco2)N(C)C)ccc1C 9587029 CPUNQHLOSCAZEG-IBGZPJMESA-N 457.552 3.430 0 40 JGAB CCn1c(CSc2nnc(-c3ccc(OC)cc3)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9591551 YIVFVHKJJJCSJX-UHFFFAOYSA-N 486.623 3.403 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)Nc1ccc2c(c1)OCCO2 9603295 VLXRKCOHFAPJNP-UHFFFAOYSA-N 487.443 3.448 0 40 JGAB Cc1cc(C(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)c(C)n1C 9714577 OQGNXDRJKHNAQR-UHFFFAOYSA-N 461.566 3.292 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C[C@H]2CCCO2)cc1 9729077 DSYPAIHDZROPFV-RDTXWAMCSA-N 494.577 3.422 0 40 JGAB COC(=O)CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O 9867015 VDOKZZNWMYXNEZ-OAHLLOKOSA-N 454.552 3.145 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9991712 XQYJLKYTLDUOCI-UHFFFAOYSA-N 459.587 3.139 0 40 JGAB COc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 10035416 ZKDQRNISRSHGPD-UHFFFAOYSA-N 473.595 3.349 0 40 JGAB O=C(Nc1nnc(-c2ccccc2Cl)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186846 CRVUWZBUHNHGGR-UHFFFAOYSA-N 452.945 3.491 0 40 JGAB CS(=O)(=O)Nc1cccc(CNC(=O)Cn2c(COc3ccccc3)nc3ccccc32)c1 11360637 XZNDJJSALRUILR-UHFFFAOYSA-N 464.547 3.303 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3ccco3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 11696172 CXVFWLPLLBPADW-KRWDZBQOSA-N 480.546 3.298 0 40 JGAB CCCN(Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S)[C@H]1CCS(=O)(=O)C1 12515347 SITITBAQPFJHGG-KRWDZBQOSA-N 477.656 3.083 0 40 JGAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12541571 CKOJLCXTLZXXTF-IBGZPJMESA-N 452.488 3.470 0 40 JGAB C[C@@H]1CN(CCNC(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)C[C@@H](C)O1 12751616 JFFUGLJEVDZCHB-IAGOWNOFSA-N 490.398 3.306 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 12780298 RTCQOLXIFUBSDJ-HXUWFJFHSA-N 462.930 3.038 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)N[C@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 12893699 AXVILVMEOGQDNB-YCEVRIHESA-N 459.546 3.069 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)c1 13856976 NZNCRDRGJZXKTG-KNKFLJJHSA-N 488.540 3.498 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 13944623 FQJCHNXKXCALLY-MRXNPFEDSA-N 470.576 3.170 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14094567 NVUNDBVRTDMWNB-PKNBQFBNSA-N 484.553 3.301 0 40 JGAB O=C(CN1CCN(C(=O)CN[C@@H](c2ccccc2)c2cccs2)CC1)Nc1ccc(F)cc1 14183607 LKRPNZUJLOOYTF-VWLOTQADSA-N 466.582 3.349 0 40 JGAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)N4CCN(c5ccccc5)CC4)nnc23)cc1OC 14607683 OAJGFZBOVKRBKQ-UHFFFAOYSA-N 472.549 3.388 0 40 JGAB COc1ccc(-c2noc(CCC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1OC 14876918 POGCOBNERDTWRM-UHFFFAOYSA-N 452.511 3.044 0 40 JGAB Cc1c(CC(=O)N[C@H](C(=O)NCCCC(=O)O)C(C)C)c(=O)oc2cc3oc4c(c3cc12)CCCC4 16025462 SDBAOWNEXKENLL-VWLOTQADSA-N 496.560 3.391 0 40 JGAB biogenic Cc1cccc(C)c1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 16741977 LDWUASPAFDTHMW-WMLDXEAASA-N 490.647 3.424 0 40 JGAB CN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18080126 QYYUUOIRHQPBKD-UHFFFAOYSA-N 454.483 3.068 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1)N1CCN(c2ccc(F)cc2)CC1 19859807 FEHRJVIYTAKVFK-GOSISDBHSA-N 480.005 3.370 0 40 JGAB COc1cc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccn5)CC4)nc3C2)cc(OC)c1OC 20102243 YJQFQWIWYMDUNX-SFHVURJKSA-N 489.576 3.445 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1 20233925 VUWMUMMFXVPESE-UHFFFAOYSA-N 453.520 3.018 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 20616815 XIJAWWZOBSKNDS-UHFFFAOYSA-N 454.958 3.171 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4ccccc4)no3)C2)cc1 22255516 SAUNQQZQAOTXND-LJQANCHMSA-N 454.552 3.104 0 40 JGAB COc1ccc([C@@H](CNCc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)N2CCCCC2)cc1 22921925 ORVZJRGKYUUQQX-ZJSXRUAMSA-N 460.644 3.185 0 40 JGAB CS(=O)(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(Cl)cccc2s1 22998270 QFMQVGUVIMJKST-UHFFFAOYSA-N 480.011 3.332 0 40 JGAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)CC2)c1C 24609826 NRLZALBSOQIKGM-UHFFFAOYSA-N 473.614 3.333 0 40 JGAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2nc3ccccc3s2)cc1 26625651 HCEXNJUEPCKHCI-UHFFFAOYSA-N 454.552 3.020 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1)c1ccccc1 32248125 QLVWZXRSTHJUHP-IZZNHLLZSA-N 457.574 3.045 0 40 JGAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCCc1ccc(F)cc1 33422260 YFISGSFARLNEGR-UHFFFAOYSA-N 459.521 3.260 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O 38487400 XAKIKMWMWVBUEQ-UHFFFAOYSA-N 462.897 3.420 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)Oc2ccccc21 38854637 ADVMPOVBKUVKBJ-JOCHJYFZSA-N 471.579 3.305 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccncc1 43732463 DBKVFMSLJLIWCO-XBVRUNOSSA-N 466.607 3.277 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3ccnc3C)CC2)cc1 44884048 XVJYTLSDXHYDIB-UHFFFAOYSA-N 466.607 3.347 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641063 FFZBBSVQUDWNEY-QHCPKHFHSA-N 462.554 3.323 0 40 JGAB CCCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2cc(C)[nH]c2c1=O 67238325 NAGSUCIQNMXIQZ-UHFFFAOYSA-N 469.611 3.283 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2[S@](=O)CC)NC(=O)N[C@H]1c1ccc(Cl)cc1 72272767 YZWMDYISBGIYEG-KGMZSHBCSA-N 490.965 3.496 0 40 JGAB Cc1nc(Nc2ccccn2)cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 90607971 DVSZNLZWKAMSIP-UHFFFAOYSA-N 478.500 3.453 0 40 JGAB COC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1-c1ccc(Cl)cc1 96118748 OKYUZYRORAPNRK-INIZCTEOSA-N 454.899 3.465 0 40 JGAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)CC1 103463383 FPJSWANWJZHUTD-BURNTYAHSA-N 458.562 3.011 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3OCC)CC2=O)cc1 139150198 LGPKBGSBPJPPDH-GOSISDBHSA-N 468.506 3.187 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1 222875929 VMWLFYXTYZIMCM-UHFFFAOYSA-N 451.548 3.395 0 40 JGAB CC(=O)Nc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223536023 CNIUOZIGXCRMSY-UHFFFAOYSA-N 451.917 3.203 0 40 JGAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 223988206 NRXCOSOTHQVSEM-SFHVURJKSA-N 476.580 3.406 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)s2)cc1 224236811 LKZVONUGAHQRRA-MRXNPFEDSA-N 480.955 3.033 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224607016 WOIDZNJEMDZOQM-FQEVSTJZSA-N 480.030 3.092 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224718726 CQRDCCYERUSLEB-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225270883 VDJFMKQONDAMTR-NRFANRHFSA-N 499.555 3.204 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225470145 ULNSYBWGHZQIAY-PGRDOPGGSA-N 477.602 3.314 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225506319 VAUQIIGLNNAQQL-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225657331 IDLMSJKDUWUJMY-UHFFFAOYSA-N 475.611 3.255 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCCCCC2)cc1OC 225836478 UADRDGKGOFJYKA-UZYVYHOESA-N 455.555 3.450 0 40 JGAB Cc1nc([C@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CO 257308164 TVRCJPUETIHRMZ-YJBOKZPZSA-N 463.556 3.183 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260716964 FDAUVQCMMUSKOM-GOSISDBHSA-N 477.602 3.096 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 408596772 UMFYYXSDCZTIAU-UHFFFAOYSA-N 483.594 3.327 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 408615487 AURMXEHQAPFRAQ-UHFFFAOYSA-N 499.564 3.426 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1 408659682 MPORLTJIGRNRSR-IBGZPJMESA-N 452.507 3.487 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(CC)cc3)CC2=O)cc1 408662051 WWRLJSMQUDCCIA-IBGZPJMESA-N 452.507 3.351 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408673710 XQVZNIQXMMQIOK-WTNAPCKOSA-N 474.513 3.418 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc4c(cc3Cl)OCO4)c2=O)=N1 409036528 ROJINRMDWSIFIZ-KEBMYNNESA-N 482.945 3.180 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)c1 409152318 KAFZUXKUEYEUTC-UHFFFAOYSA-N 481.578 3.351 0 40 JGAB CNC(=O)c1ccc(NC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1 524729200 INDNRALNZYEZPT-GOSISDBHSA-N 496.516 3.200 0 40 JGAB biogenic CN1CCOCCCCC2(CCN(C(=O)c3ccnc(N)c3)CC2)COc2ccccc2C1 643580078 PZCKDJVTGPGQQF-UHFFFAOYSA-N 452.599 3.598 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 645261 FDZVSWRBNUVYSW-UHFFFAOYSA-N 461.536 3.227 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)cc2c1 880217 CYAWRDSPTSQOCY-HXUWFJFHSA-N 481.574 3.321 0 40 JGAB COc1cccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1 1376273 ZPWRZQVEQRXSDF-DEOSSOPVSA-N 461.522 3.328 0 40 JGAB CCCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6481409 MLYWWAKHYCTFJK-INIZCTEOSA-N 463.579 3.331 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccccc3)n(C)n2)cc1 8635380 UGNWSPHRXDDZLC-MZKRTTBSSA-N 466.607 3.252 0 40 JGAB biogenic,in-vitro COC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 9014122 BIPPHLSJYQCISK-INDMIFKZSA-N 453.292 3.138 0 40 JGAB COc1ccc2oc(C(=O)OCC(=O)Nc3cc4[nH]c(=O)[nH]c4cc3Br)c(C)c2c1 9244706 OCMHYURNUOKTAD-UHFFFAOYSA-N 474.267 3.477 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cccc(Cl)c2)cn3C)CC1 9435708 HNEIJKBWRUKEHZ-UHFFFAOYSA-N 463.962 3.306 0 40 JGAB O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9446349 RQQAQVCEECSMBW-UHFFFAOYSA-N 464.956 3.132 0 40 JGAB CCCCn1c(N)c(N(C(=O)CSc2nnc(-c3cccs3)o2)C2CCCC2)c(=O)[nH]c1=O 9585533 NCZWGAIJAUYXJQ-UHFFFAOYSA-N 490.611 3.098 0 40 JGAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9638133 NBKCMMFKNXTZAW-UHFFFAOYSA-N 450.969 3.188 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(NC(C)=O)c1 9761831 RASZGPIKWFOKLG-UHFFFAOYSA-N 484.896 3.039 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1 9964451 QSCPOXZHCCTHPG-CQSZACIVSA-N 474.583 3.240 0 40 JGAB COc1cccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 10277571 CXVNXXNZWBCHIZ-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 12361825 XJNMBGGUVBCZSD-HSZRJFAPSA-N 486.546 3.079 0 40 JGAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCCO)cc(OC)c1OC 12468495 JWGGMDNWCDVAPD-QFIPXVFZSA-N 467.522 3.353 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1cccc(-n2cccc2)c1 12553307 ZXUJCQAPDSCKHF-QGZVFWFLSA-N 455.536 3.220 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CCCn3cnc4c(C)cccc4c3=O)ccc21 12638303 QASPYOIZAXTKLU-KRWDZBQOSA-N 461.518 3.209 0 40 JGAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12773973 UXXJMRKJPPIISJ-GOSISDBHSA-N 471.560 3.373 0 40 JGAB Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)[C@@]1(C)CC(=O)N=C2C=CC(Cl)=CN21 12880697 SNLNAWJVKGKDKJ-XMMPIXPASA-N 454.958 3.426 0 40 JGAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2 12888263 AFQIFXICWAUXAX-BPYKYCOYSA-N 495.601 3.221 0 40 JGAB biogenic C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cccc(Cl)c1 12906936 QOTFRHLBXPACGR-OAHLLOKOSA-N 464.971 3.389 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 12908442 GQZPHCNDVGENSQ-IBGZPJMESA-N 452.536 3.370 0 40 JGAB COc1ccc(CCN2C(=O)CC(=O)N=C2SCC(=O)NCc2cccc(Cl)c2)cc1OC 12918989 HAWBDDFLHJXFRK-UHFFFAOYSA-N 489.981 3.064 0 40 JGAB Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccc(CCNS(C)(=O)=O)cc2)c1Cl 12971638 YKRFNJXKJJKOIU-UHFFFAOYSA-N 459.351 3.189 0 40 JGAB O=C(N[C@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12978025 ZOFGRDWHSJLEME-SFHVURJKSA-N 452.985 3.328 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 13055699 XCDWVNDJZHDVSH-INIZCTEOSA-N 481.530 3.079 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(O)nc([C@H]4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc32)c1 13083338 ACAHQHBAVHTJHI-FQEVSTJZSA-N 492.605 3.301 0 40 JGAB O=C(NCc1ccccc1F)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1 13086419 ZCJCFAVLQGBOBI-UHFFFAOYSA-N 496.004 3.033 0 40 JGAB O=C(CSc1nnc2sc3ccccc3n12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13416490 CCIAXYCURICBJQ-HNNXBMFYSA-N 451.533 3.330 0 40 JGAB C[C@H](O)Cn1c(SCC(=O)NCC2CCCCC2)nc2ccc(Br)cc2c1=O 14137446 IPSWZODGNQBDPN-ZDUSSCGKSA-N 468.417 3.328 0 40 JGAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)CC1 14271727 PQMMSGKZHXAFPX-JLHYYAGUSA-N 452.580 3.280 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 14367940 FDJDBAKKVBIONG-LMKMVOKYSA-N 451.523 3.055 0 40 JGAB COc1ccc(Cc2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=S)n2-n2cccc2)cc1 16807196 GHYRTXAOIHAZEI-UHFFFAOYSA-N 463.519 3.494 0 40 JGAB COc1cc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C(C(N)=O)=C(C)N3)cc(OC)c1OC 17243412 RBJDGEFYFKTMHR-SFHVURJKSA-N 455.902 3.399 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1Br 17266415 DOQLIJRGWSMEBC-CQSZACIVSA-N 463.328 3.478 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 19862725 JNSOAQSCARXTGJ-XGRCMKMKSA-N 450.539 3.022 0 40 JGAB CCOc1cc(CN2CCN(CC(=O)NC(C)C)CC2)ccc1OCCOc1ccc(F)cc1 21673308 SGDXLESRKAIAOD-UHFFFAOYSA-N 473.589 3.324 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccccc1 22819689 LNHHZACSACOJQE-UHFFFAOYSA-N 468.907 3.231 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12 23128244 NMPIXQLYSOLTQT-IBGZPJMESA-N 489.557 3.118 0 40 JGAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cnc(SC)n2-c2ccccc2)CC1 24988033 GPYOKBNJHNKKME-OAQYLSRUSA-N 468.554 3.405 0 40 JGAB CC1=C[C@@H](CNC(=O)NCc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 30879967 FQHRWHOFCANQLA-SDHOMARFSA-N 470.658 3.179 0 40 JGAB biogenic,in-vitro O[C@@H](COCc1ccc2c(c1)OCO2)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 33015092 JVOAZAUYIFKHOX-MRXNPFEDSA-N 473.879 3.182 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(OC)cc2)n1C 34689854 MHDJPXPLNRSVSM-HNNXBMFYSA-N 469.567 3.444 0 40 JGAB CC(C)c1ccc(OCCOC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 40373312 VENYFLDMBXIJFA-QHCPKHFHSA-N 456.583 3.113 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 51353975 IMSQZWIMENEJSR-UHFFFAOYSA-N 474.549 3.120 0 40 JGAB CCn1c(=O)c(C(=O)CN(C)Cc2ccc(Cl)c(Cl)c2)c(N)n(Cc2ccccc2)c1=O 62656939 FDYLMPGNWKGNIW-UHFFFAOYSA-N 475.376 3.282 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 67205254 KSVUPZGVRSMKLP-SANMLTNESA-N 490.604 3.445 0 40 JGAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 95540999 MTMTVEIVQJIMRW-UHFFFAOYSA-N 499.419 3.461 0 40 JGAB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CCC[C@H]1C 102167453 JFYUVRLYLYNOJF-GJYPPUQNSA-N 454.564 3.098 0 40 JGAB Cc1nc2sc3c(c2c(=O)n1NC(=O)CC12C[C@@H]4C[C@@H](C1)CC(n1ncnn1)(C4)C2)CCCC3 102584527 CXYFLBGAYKYBKO-DQCONPEVSA-N 479.610 3.088 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccccc1Cl 138884187 RQNGFUCPNZZRAN-LBPRGKRZSA-N 484.723 3.322 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222578201 AKDUEWORRYGTRJ-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222902646 MRYXHQOPLGXXMZ-NRFANRHFSA-N 473.639 3.055 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222939610 BKQNUHZNTRDLJY-KRWDZBQOSA-N 486.421 3.313 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 223050365 OWARCEZMUCXSDR-UHFFFAOYSA-N 472.538 3.350 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 223597704 FTXFFGVHSLAUSU-DDVUFSRBSA-N 471.623 3.097 0 40 JGAB CCCc1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 223643693 OQWOURCKLLBALE-UHFFFAOYSA-N 469.401 3.363 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1 223664696 XHDMIPWDRHIWGR-RTWAWAEBSA-N 450.520 3.106 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224152867 PROAOTYLAPXNBD-NRFANRHFSA-N 489.638 3.103 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224613047 SGCVLCHANCEFBN-HSZRJFAPSA-N 491.629 3.480 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225068258 GQFFZSKZSDZUSK-HXUWFJFHSA-N 491.629 3.358 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 225462413 BFTMFARHLVPAKY-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 254871215 SLVMWNQJQJUPCG-OAQYLSRUSA-N 495.582 3.428 0 40 JGAB CCOc1cc(CN2CCC[C@@H](Cc3cncc(-c4nc(C)c[nH]4)n3)C2)ccc1OCC(=O)O 257224056 FADKKCULSCKHIQ-SFHVURJKSA-N 465.554 3.492 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260771389 WFSITNQDRJOUIR-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 260834557 MXPWTYQEQPHTGU-RDTXWAMCSA-N 450.944 3.142 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408638659 CXKBTDQZZYVVHY-LPTQZCDUSA-N 450.466 3.464 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)cc3C2=O)s1 408691394 ZREZOHRTEJDTDC-UHFFFAOYSA-N 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QGQGNNFLWNZMIM-IBGZPJMESA-N 497.617 3.006 0 40 JGAB CC(C)Oc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 224784414 KLXFIMSDFCLBSH-UHFFFAOYSA-N 459.612 3.152 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)s2)c1 224804959 FMVGJFFOVNHNQI-UXBLZVDNSA-N 483.619 3.119 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224995059 XLTBVPXKGZPKDD-DEOSSOPVSA-N 479.558 3.118 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCC1(c3ccccc3)CCOCC1)O2 225061672 WSWFCJCDCSZIPQ-QHCPKHFHSA-N 486.634 3.376 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 225428551 UZUXLHXFEIVXEU-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 225709444 VTJZXAZHGWSPLG-QHCPKHFHSA-N 473.639 3.347 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1 225720927 PHJXDWDXRTXSLA-AWEZNQCLSA-N 478.958 3.212 0 40 JGAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CN3C(=O)COc4ccc(Cl)cc43)[C@H]1CCCC(=O)N2 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NC(=O)c1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)CC2)cc1 507348415 KPEQJPYPDDUBCW-XMMPIXPASA-N 494.595 3.054 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)N(CCCOC)C[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1 524730547 MXSLVTSZEHYKJM-SONWIMMPSA-N 499.652 3.346 0 40 JGAB biogenic Cc1ccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)CC2)cc1 585283701 TXEDBJZGJLHOSU-VWLOTQADSA-N 461.002 3.122 0 40 JGAB CC(=O)N1CCC(CC(=O)NCCc2c[nH]c3ccccc23)(N2Cc3ccccc3C2=O)CC1 1548347835 AFRSFNYCNSVMOR-UHFFFAOYSA-N 458.562 3.254 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NC[C@@H]3CCCO3)cc2c1 879348 YGUYHHQQDSTCHJ-NRFANRHFSA-N 452.580 3.378 0 40 JGAB Cc1c(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2131251 QDRDQVQELXPBPP-JLCFBVMHSA-N 490.512 3.356 0 40 JGAB biogenic CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)sc2c1CCCC2 3379134 HIUNIOKVDIZQOS-JLCFBVMHSA-N 480.608 3.128 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1 6243425 DDXXQVYZCUXYAT-VOSMRYOYSA-N 498.988 3.087 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 8611558 AWOWGNPXPIIIDS-UHFFFAOYSA-N 493.629 3.095 0 40 JGAB CCN(CC)c1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)Nc1ccc(OC)cc1 8686712 FVWLFNORYNRNFD-UHFFFAOYSA-N 455.540 3.385 0 40 JGAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8735908 JKNOXVMMURHAEK-UHFFFAOYSA-N 491.548 3.220 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)C1=O 8941803 LWMCALBBGGQVHS-SANMLTNESA-N 491.617 3.450 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1OC 9106848 CHQHZASEQODFOT-IBGZPJMESA-N 467.590 3.259 0 40 JGAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9173622 VIEPDOGEZFHOTN-STQMWFEESA-N 472.938 3.041 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 9234088 LQCJAVIALHPXGS-YLJYHZDGSA-N 485.968 3.314 0 40 JGAB COc1ccccc1Nc1nc(N)nc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n1 9315362 AJJOYHWNFXPAKQ-UHFFFAOYSA-N 481.516 3.202 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1ccc(Cl)cc1 9381049 IBIRRLQKAQGEHQ-UHFFFAOYSA-N 480.011 3.106 0 40 JGAB CCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(C)cc3)c(=O)c12 9381381 FARXPUJRJOZKSX-UHFFFAOYSA-N 457.508 3.214 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 9426396 SGQHUBQYFVUFOZ-UHFFFAOYSA-N 474.970 3.416 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)C1 9427756 CRCHDLWBRDJVQJ-OAHLLOKOSA-N 484.534 3.181 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1 9439422 RUZHRMCFYPUKOP-HBUWYVDXSA-N 489.432 3.376 0 40 JGAB Cc1cc(C2=NN=C(NC[C@@H]3CCCO3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9493183 LGZMPYXPEVRCQI-FQEVSTJZSA-N 478.622 3.467 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9544435 CEGMIPNBTRGPNT-UHFFFAOYSA-N 473.558 3.081 0 40 JGAB COC(=O)c1ccc(-c2ccc(-c3nc4c(c(=O)[nH]c(=O)n4Cc4ccccc4)n3C)o2)cc1 9633652 KVWKAOJTDBJHRA-UHFFFAOYSA-N 456.458 3.185 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)cc1 9691892 SVYFQZRMRRFPOX-RBBKRZOGSA-N 493.589 3.229 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1F 9747633 UDVKIUCNXMGZPS-INIZCTEOSA-N 467.950 3.167 0 40 JGAB COCCNC(=O)c1c(NC(=O)CSc2nnc3n2CCCCC3)sc2c1CCCC2 9948890 GTPTWJWFHJXLPB-UHFFFAOYSA-N 463.629 3.052 0 40 JGAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9949198 AHOLDQZAIMVZNH-OAHLLOKOSA-N 460.581 3.268 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 10026847 IQHFATDPQGFHNC-LJQANCHMSA-N 475.640 3.116 0 40 JGAB O=C(NCCCN1CCCCCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 10111261 QNIUPYSGKXTERK-QHCPKHFHSA-N 457.596 3.025 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)cc12 10219874 FIUIYBGMRLCGBK-FQEVSTJZSA-N 468.579 3.329 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 10260963 QJNAODPKSZCAAY-IBGZPJMESA-N 469.611 3.480 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)NCc1cccs1 12533086 BEJYGFZMTARUNN-UHFFFAOYSA-N 451.614 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1nc2ccccc2n1C 12540159 AWWDYPREIJHPPD-UHFFFAOYSA-N 456.568 3.077 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc(F)cc1 12577808 PQNPJIJBQONWTI-NRFANRHFSA-N 492.523 3.144 0 40 JGAB O=C(CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)Nc1ccc(OC(F)(F)F)cc1 12608810 COUYMUIKELNBAB-UHFFFAOYSA-N 492.483 3.414 0 40 JGAB O=C(/C=C/c1ccco1)O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12622170 ZMNRKLOCYLFKSN-UWHSVAFCSA-N 496.541 3.237 0 40 JGAB Cc1ccc(-c2nnc(S)n2CC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1 12997659 XSEXMLIUHKKWQT-UHFFFAOYSA-N 474.384 3.368 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c(C)n2n1 13128499 LDLANPNLNSFDEJ-UHFFFAOYSA-N 463.538 3.193 0 40 JGAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 13676126 RRCLGVPTPDVWGX-LJQANCHMSA-N 451.633 3.254 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1Cc2ccccc2S1 14084623 DXPDXMCZOXFJJO-NRFANRHFSA-N 462.593 3.150 0 40 JGAB CCCn1c(N)c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(=O)n(C)c1=O 15277087 QSRDEIIGPUWIFF-UHFFFAOYSA-N 467.576 3.186 0 40 JGAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(F)cc1 15648617 JHXVYSOGDFHZAF-SFHVURJKSA-N 475.586 3.328 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cc(F)ccc4F)n3n2)cc1OC 16047680 YZJVDGIWMDHMJT-UHFFFAOYSA-N 480.518 3.274 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2N)cc(OC)c1OC 16756186 FZLPLDOMPNEUMO-UHFFFAOYSA-N 467.910 3.208 0 40 JGAB O=C(c1ccco1)N1CCN([C@H](c2ccccc2F)c2nnnn2Cc2cccs2)CC1 19347878 UKUZSCCQLYZLPD-HXUWFJFHSA-N 452.515 3.062 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 20008945 ZDBMYNTYWHWHQQ-OAQYLSRUSA-N 482.558 3.303 0 40 JGAB Cc1nc(Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)nc2c(C)cccc12 20798071 GONAEOSULHJMPS-UHFFFAOYSA-N 457.523 3.342 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 21598742 LHXITDFFSFGOOL-HNNXBMFYSA-N 465.535 3.175 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)C1 23247731 HFWYOWIANLLTAE-NHCUHLMSSA-N 484.641 3.179 0 40 JGAB O=C([C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1 26113158 JONSOLSIOLIDEX-RUZDIDTESA-N 495.576 3.272 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30942619 GDKGIPZXHYUWIN-GOSISDBHSA-N 465.959 3.034 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(C)n([C@@H](C)C(=O)OC)c4ccccc34)C2=O)o1 33645363 QFHMIYMLHWQYOZ-DZBQEORWSA-N 465.462 3.156 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N[C@@H]1CCCc2ccccc21 35526381 VBSXPOAUWOEHMQ-HXUWFJFHSA-N 481.540 3.206 0 40 JGAB COc1ccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1 38829985 ULYGURBKAVEKHZ-UHFFFAOYSA-N 489.620 3.242 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1-c1nc(C)n[nH]1 40115206 FGJRKRLDTNUQRX-UHFFFAOYSA-N 451.302 3.130 0 40 JGAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)cc1 40399908 WKYOHFQVWBDDJR-OAHLLOKOSA-N 484.310 3.349 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 52569881 CCCLHAZVEYJBFR-XMMPIXPASA-N 454.571 3.371 0 40 JGAB C[C@H](NCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 57380629 XBEAXIWUYRALTE-JTSKRJEESA-N 451.548 3.152 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 57589711 WDOFGEICPRFSSL-DEOSSOPVSA-N 486.576 3.236 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SCCCn3c(=O)oc4ccccc43)nc(C(C)C)nc21 58185186 HFUAPPXECAZBQJ-UHFFFAOYSA-N 469.567 3.114 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)sc2c1 59489669 BIXZOUQUFHUASY-CQSZACIVSA-N 477.637 3.148 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc(=O)oc2c1 62483610 UUHQGVHOARDJSV-UHFFFAOYSA-N 498.557 3.212 0 40 JGAB NC(=O)C1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)CC1 62587373 WQECUSYPKFTMLD-INIZCTEOSA-N 485.382 3.142 0 40 JGAB NC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292330 FQHOQFKPKZUXIV-IFMSOTMUSA-N 470.323 3.435 0 40 JGAB Cc1cccc(CNC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 67317637 UJABLMWXEWIKAV-UHFFFAOYSA-N 462.472 3.284 0 40 JGAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3cccc(Cl)c3)CC2)=C1C(=O)OC 67689716 JQXFFALRGJSLSS-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)Nc2c(Cl)cc(Cl)cc21 95474735 HCCVYRHIVWMMRX-IBGZPJMESA-N 455.265 3.384 0 40 JGAB CCS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccc(Cl)cc1 96521102 SLFLBGGVANQWAX-ZJUUUORDSA-N 453.523 3.292 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 139306799 LNPWDNHBTFLWCJ-AWEZNQCLSA-N 453.524 3.218 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222583870 FWJKRBTWXNSKAB-DENIHFKCSA-N 491.629 3.356 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222639170 QSGSOZYHHFPWFL-IBGZPJMESA-N 459.612 3.093 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222724447 IBZXZWOGEZKEOQ-IBGZPJMESA-N 489.638 3.102 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222739248 AZAWFBOCHCMAHZ-GOSISDBHSA-N 488.606 3.451 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2ccccc2C)no1 223544219 WITXGPZWFDDSIG-UHFFFAOYSA-N 498.605 3.477 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223812493 OLHFVZFLMPCZEZ-NRFANRHFSA-N 485.650 3.400 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224568266 KJLWXABQWJBZRA-NRFANRHFSA-N 496.029 3.058 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCC4)c3)CC2)cc1 224621661 MMJOQQGKJVSKRN-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1NC(=O)C(C)C 224755265 UPIJETLFVFWZNN-UHFFFAOYSA-N 477.652 3.314 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225024938 BKKYOKRDPVLVFX-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225121759 TUMZECDNYLWYJL-QFIPXVFZSA-N 495.592 3.373 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225516632 HTOXHLFNTHPYGI-XBYSBRQOSA-N 467.610 3.358 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccccc1 225852183 KJPAOTPTKJUKQO-UHFFFAOYSA-N 464.594 3.493 0 40 JGAB O=C([C@@H]1COCCN1C1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257314341 UWNPEUFEQNWNIG-YADHBBJMSA-N 456.974 3.340 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@H](c4ccc(C(F)(F)F)cc4)C3)ccc21 257342974 ZQUWOVGOTPHACC-FQEVSTJZSA-N 490.482 3.477 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1 260888283 AGXZMFBXVRTVNS-NRFANRHFSA-N 466.559 3.455 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260967115 LUXVGBHGPMQSMO-RTWAWAEBSA-N 473.639 3.256 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)CC1 408558964 UTGKFBWKPWLTNR-UHFFFAOYSA-N 481.958 3.064 0 40 JGAB C[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccccc1)S(C)(=O)=O 408607573 MWACMNQFOOJGCG-INIZCTEOSA-N 455.502 3.209 0 40 JGAB COC[C@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 408621434 NANDCDHHAWXEJF-INIZCTEOSA-N 469.401 3.100 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)cc1 408654867 BVJOHYKEDMJLMF-XJWJWMFXSA-N 480.948 3.464 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)N[C@@H](C)c4ccccc4)c3)C(=O)[C@@H]12 408655470 CYPKGNWNPVSVLH-JHEYRKGASA-N 458.514 3.422 0 40 JGAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 614202008 MTSNTKWUOILCIA-INIZCTEOSA-N 459.549 3.249 0 40 JGAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1F 3336575 DPFFCXAEPWXEFH-UHFFFAOYSA-N 471.462 3.437 0 40 JGAB COc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)c1 3426099 XLFSJWSVQRLJQA-CYBMUJFWSA-N 499.383 3.328 0 40 JGAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1 4178344 QILPOGYMVGMBGU-FQEVSTJZSA-N 488.540 3.316 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 8438649 PVDJWPDNQODDSO-LJJBLSSYSA-N 478.570 3.206 0 40 JGAB O=C(CSc1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8708521 PGAGATNURUJVOK-UHFFFAOYSA-N 467.616 3.349 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c2c[nH]c3ccccc23)cc1 8899348 YEYIKEXPBYSEAF-FQRUVTKNSA-N 460.534 3.145 0 40 JGAB O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(I)c2)c2ccccc21 9033974 PGOINCIAFLXVEF-MAUKXSAKSA-N 462.243 3.090 0 40 JGAB biogenic O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1cccc(C(F)(F)F)c1 9278133 QCEYFJPODCZANY-UHFFFAOYSA-N 462.819 3.347 0 40 JGAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(C)cc2)cc1 9356072 PXBSKTHIKZHGKB-UHFFFAOYSA-N 458.609 3.315 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9463961 AAFFVXDPIPBILR-HXUWFJFHSA-N 470.522 3.467 0 40 JGAB COc1ccccc1CNC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 9587748 CEPXODMICOGGFN-HHHXNRCGSA-N 455.514 3.491 0 40 JGAB Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9613082 FRVWSHFDSPHFID-UHFFFAOYSA-N 471.608 3.169 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9661675 BUDQAHQZNSBGIG-UHFFFAOYSA-N 494.997 3.387 0 40 JGAB COCCNC(=O)c1c(NC(=O)CSc2nnc3[nH]c4ccccc4n23)sc2c1CCCC2 9669704 TXWGBUSYCHLWOG-UHFFFAOYSA-N 484.607 3.258 0 40 JGAB O=C(NCc1cccs1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739570 PYEGCRKNIXTWKX-UHFFFAOYSA-N 461.590 3.206 0 40 JGAB CCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)ccc32)cc1 9872070 URKOZOBLCHJBJJ-QHCPKHFHSA-N 452.536 3.096 0 40 JGAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)Nc1nc(CC(N)=O)cs1 9910170 DXJVTLJFESTUIJ-NSHDSACASA-N 485.616 3.396 0 40 JGAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232255 FGUXFFKGKUWFIQ-INIZCTEOSA-N 475.248 3.213 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)NCc3cccnc3)c(C)cc2C)cc1 10383298 DCJWCOLHSVGSKB-UHFFFAOYSA-N 459.593 3.310 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(Br)ccc1C 10512675 ZZJFMMXWJWXRPS-UHFFFAOYSA-N 476.418 3.240 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2)cc1 11645813 JDNUMGHGTITDLQ-UHFFFAOYSA-N 498.601 3.224 0 40 JGAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1F 12767115 ITNXOVGLFDAYHJ-UHFFFAOYSA-N 478.362 3.061 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc3onc(C)c23)NC(=O)N[C@H]1c1cccs1 12796547 DMEVMMQQJXMHHR-IBGZPJMESA-N 482.518 3.498 0 40 JGAB Cc1ccccc1OCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 12823546 FOCQFOCFSJWBNZ-UHFFFAOYSA-N 461.565 3.237 0 40 JGAB Cc1ccc(COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 12907562 WKRNHDQPKXGSMM-GOSISDBHSA-N 468.369 3.034 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1 13030212 LPXITJLROLSPFT-IBGZPJMESA-N 459.637 3.219 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)c2)CC1 13110071 UZOFXMGTXHZVOL-UHFFFAOYSA-N 484.647 3.252 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1ccco1 13149070 XWNLRUUAUGLVOP-CQSZACIVSA-N 470.503 3.485 0 40 JGAB O[C@@H](C/N=c1/sc2ccccc2n1C[C@@H](O)COc1ccccc1)COc1ccccc1 13152085 OAHORWXWNJJTCJ-AWXSJKKLSA-N 450.560 3.483 0 40 JGAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 13680805 CMDINIOUESDFCN-UHFFFAOYSA-N 470.378 3.273 0 40 JGAB COc1cc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 13811258 OHIMBKXCBXNBFS-KRWDZBQOSA-N 498.395 3.304 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)NCc2ccccn2)cc1 15373228 PPOORGSDMIWZRE-UHFFFAOYSA-N 471.535 3.228 0 40 JGAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21 15867655 VQHCEHICVZLBHT-UHFFFAOYSA-N 454.596 3.372 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3cc(-c4ccccc4)n(C)c3=S)CC2)c1 16848929 KSBOPDRKWLSKSQ-UHFFFAOYSA-N 488.635 3.204 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCN(Cc2ccccc2)CC1 17358042 PWUQJBYOMSJRPD-UHFFFAOYSA-N 463.603 3.432 0 40 JGAB CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1ccc(OC)c(C)c1 19929840 MXYLAJYZDLBBFI-UHFFFAOYSA-N 480.030 3.325 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 21884426 LEQZESOYAVQGGT-UHFFFAOYSA-N 461.547 3.179 0 40 JGAB COc1cn(CC(=O)Nc2cccc(Cl)c2)c(CN2CCN(c3ccccc3)CC2)cc1=O 22698696 XLAZXCSCAKGPAA-UHFFFAOYSA-N 466.969 3.471 0 40 JGAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1Cl 22933638 HWAFGPSSSKVFLA-IRLDBZIGSA-N 462.015 3.133 0 40 JGAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(c4ccccn4)CC3)C2=O)cc1C 23956137 CNOUSDUCDNOJKT-MHZLTWQESA-N 455.562 3.274 0 40 JGAB C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1 24888651 ZWGWWKMKWSTVLZ-CQSZACIVSA-N 465.959 3.162 0 40 JGAB O=C(c1cc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25287155 XHYFNZYKZCVPJT-UHFFFAOYSA-N 454.371 3.139 0 40 JGAB COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCNc4cc(=O)oc5ccccc45)CC3)c2c1 31811497 FEHLINGNAOSKPQ-RUZDIDTESA-N 476.533 3.138 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCC4)c3)CC2)cc1 32462829 MUHIWPUAEQMSMN-UHFFFAOYSA-N 455.624 3.308 0 40 JGAB Cc1ccccc1NCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 32992619 XYKMFGMBJGBEAZ-UHFFFAOYSA-N 455.502 3.349 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 33489721 IMTJATPEHQAAOO-OQKWZONESA-N 490.545 3.354 0 40 JGAB CC(=O)N[C@@H]1[C@H](NC(=O)c2ccccc2)[C@H](N=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@H]1OCc1ccccc1 37246192 SPFNVFAVFSPQCN-SXEONFLVSA-N 464.486 3.221 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)cc(=O)oc2c1 62440327 XMLURRLYPKEYBK-UHFFFAOYSA-N 489.410 3.111 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1Cl 67336073 CQCFNQAMJUNHKT-UHFFFAOYSA-N 498.005 3.047 0 40 JGAB CCOc1ccc(CNC(=O)c2cnc(N3CCN(c4ccc(C)cc4C)CC3)nc2N)cc1 67336618 PWBWBTCEDCWMPR-UHFFFAOYSA-N 460.582 3.331 0 40 JGAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1 72228492 UQLFWFJBUFWUFZ-GOSISDBHSA-N 455.942 3.218 0 40 JGAB CCOC(=O)COc1cc(S(=O)(=O)Nc2sc3c(c2C(=O)OCC)CCC3)ccc1OC 96191699 IFUILSAJVSZJFK-UHFFFAOYSA-N 483.564 3.165 0 40 JGAB COC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 100421436 ZZEXGAKMCXGTQY-UKWMHNODSA-N 486.524 3.005 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1Br 102912553 BUSXNVKEIUZFPX-BETUJISGSA-N 476.352 3.471 0 40 JGAB COCCCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)O)ccc2c1=O 105935915 STQCCTADFJHOTH-FPXQBCRKSA-N 473.595 3.164 0 40 JGAB COc1ccc(CCNC(=O)[C@H](C(=O)c2ccc(Cl)cc2)n2ccccc2=O)cc1OC 199411815 SHPXUCFVBUBPAI-QFIPXVFZSA-N 454.910 3.302 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1ccc(OC)c(OC)c1 223564033 DSJABNQYJBGXHM-UHFFFAOYSA-N 476.595 3.088 0 40 JGAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Br 224313414 KPWMOEHWHMZUBL-UHFFFAOYSA-N 497.411 3.116 0 40 JGAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCCC2)cc1 224972249 KRGDKYIFPWXXFU-FOVJLYNBSA-N 495.620 3.203 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCOc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 225113911 CMTABRSGTGNWDQ-UHFFFAOYSA-N 473.363 3.455 0 40 JGAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 225257701 NJOQVTOSIDGNMA-ZDUSSCGKSA-N 462.553 3.156 0 40 JGAB Cc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225531944 PAHCPONUZBVIBB-NRFANRHFSA-N 473.639 3.338 0 40 JGAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225558776 OLPCPIVVHDYLBP-UHFFFAOYSA-N 455.001 3.024 0 40 JGAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 229638624 BIPPHLSJYQCISK-RDGPPVDQSA-N 453.292 3.138 0 40 JGAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cn1 257204087 ASZTUXXAVQHIIM-RUZDIDTESA-N 462.481 3.365 0 40 JGAB CN1CCN(c2cc(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4)C3)ccn2)CC1 257316656 VGMFQVOSVNYRHK-OAQYLSRUSA-N 458.566 3.436 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)CO3)cc1 257319900 VUNUXWMSCJPIIE-AREMUKBSSA-N 458.518 3.482 0 40 JGAB COC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CCN(C)C2 408563268 KQQRYFAZANDXOD-UHFFFAOYSA-N 456.305 3.380 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704484 OENSUPSENDEBAS-UHFFFAOYSA-N 467.547 3.144 0 40 JGAB CCC[C@H](NC(=O)Nc1cccc(-n2nnnc2C)c1)C(=O)Nc1cccc(N2CCCC2)c1 513986820 FEVSDSCSGWDODM-QFIPXVFZSA-N 462.558 3.500 0 40 JGAB C[C@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1 514455638 JNKNKYMMOJKLDF-IAGOWNOFSA-N 455.525 3.187 0 40 JGAB Cc1nc(-c2ncccn2)sc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 615328998 KIBZGAVXQPOHKS-UHFFFAOYSA-N 451.508 3.128 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1OC 645259 XXIOGMILSQHQKQ-UHFFFAOYSA-N 461.536 3.164 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 729372 RDPPAGCBYDYNGO-UHFFFAOYSA-N 453.491 3.426 0 40 JGAB O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 991060 BSEIKXATDBHDMQ-UHFFFAOYSA-N 452.326 3.273 0 40 JGAB O=C(CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12)NC(=S)Nc1ccccc1 1636696 WKQPDZXWJPFFBA-UHFFFAOYSA-N 473.583 3.147 0 40 JGAB COc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2n1 2356269 AWQJGWGLDSYGGI-DQRAZIAOSA-N 466.522 3.291 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1C 3314370 INXGVQDJXUDANO-KRWDZBQOSA-N 466.943 3.067 0 40 JGAB CC(C)OCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12 3353279 ZZJXYWQVKRYPAI-AWEZNQCLSA-N 460.508 3.189 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 4388752 VAHYZGFMFPIBCV-KXBFYZLASA-N 488.639 3.127 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)nc32)cc1 6161774 DVKDQRAMTSTBBX-UHFFFAOYSA-N 498.996 3.093 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc32)cc1 6161868 QGBAYLKYKVUKGF-KRWDZBQOSA-N 498.996 3.093 0 40 JGAB C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1 8709845 HJCHNVVCNLARHB-CYBMUJFWSA-N 450.370 3.021 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)c1 8845871 ZQPLTXWHHZURFG-UHFFFAOYSA-N 479.518 3.199 0 40 JGAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)n1 8867348 MPYXFSOAUJTSTM-UHFFFAOYSA-N 494.982 3.249 0 40 JGAB CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](C(=O)O)c1ccccc1 8877287 OQXWBQJXLRLGSS-ACRUOGEOSA-N 466.538 3.146 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCSc2ccccc21 9508392 QZAPNQKPNYCAMU-UHFFFAOYSA-N 461.609 3.421 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1Br 9512325 YILXGDONIQAYNK-KRWDZBQOSA-N 459.340 3.330 0 40 JGAB CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 9641174 CZKBWXFEZJDMFT-UHFFFAOYSA-N 452.532 3.375 0 40 JGAB CC(C)[C@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1cccs1 9666022 ZUQPUBAEFZERJS-NRFANRHFSA-N 477.608 3.344 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9960342 ZEEZDECMXXUSCB-UHFFFAOYSA-N 474.970 3.166 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3F)n2N)sc2c1CCC2 9980445 DGOKIGUYILSQOR-UHFFFAOYSA-N 491.570 3.168 0 40 JGAB Cc1cccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 10448204 GZAYFMNSTKKFEZ-UHFFFAOYSA-N 452.532 3.278 0 40 JGAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1)NC1CCCC1 12480663 YNZQOQWXRINYQC-UHFFFAOYSA-N 456.909 3.225 0 40 JGAB CC(C)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 12748850 ZOCBACJNDZVPNR-UHFFFAOYSA-N 462.443 3.383 0 40 JGAB CCOc1c(Br)cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1OC 12750488 UYZXVTMVEYQRFI-UHFFFAOYSA-N 452.330 3.427 0 40 JGAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 12776166 CLNUPIAMDRIXHR-WIOPSUGQSA-N 495.576 3.077 0 40 JGAB Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 12782487 GYVLEXKCCYGWKY-UHFFFAOYSA-N 472.394 3.397 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 12880667 AJBZCFKOAUGLSR-OAHLLOKOSA-N 464.971 3.389 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 12920314 TYTYVCPVDRZUPJ-KRWDZBQOSA-N 472.607 3.471 0 40 JGAB Cc1nn(-c2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nn2)c(C)c1C 13008985 KLVINYAWMKUILJ-UHFFFAOYSA-N 455.360 3.312 0 40 JGAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 13063608 KCLNXOXMLYHQCX-AWEZNQCLSA-N 450.451 3.037 0 40 JGAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1 13509254 RZNATZSDWSBPFD-HSZRJFAPSA-N 496.930 3.156 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 14683270 JOYPADQACOCMDO-FQEVSTJZSA-N 468.554 3.221 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)NCCc3ccc(OC)c(OC)c3)cs2)cc1 15880990 LHSUVGXIKJWTNF-UHFFFAOYSA-N 455.536 3.323 0 40 JGAB biogenic Cc1ccc(C)c(N2N=C(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CCC2=O)c1 15994692 MLWRVEAHJDEAIR-MOSHPQCFSA-N 477.546 3.034 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1 16688817 MRGAJIAGOHTMDG-UBXANZILSA-N 484.599 3.267 0 40 JGAB COc1ccc(N2C[C@H](NC(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)CC2=O)cc1OC 16689637 NOKYCAWNABWWAE-QGZVFWFLSA-N 479.533 3.019 0 40 JGAB C[C@@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1 17048864 LICOYSMSPXTTOK-HIFRSBDPSA-N 489.644 3.109 0 40 JGAB O=C(NCCc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18105073 MXDGLQQXEXHHNK-UHFFFAOYSA-N 470.938 3.283 0 40 JGAB CCCCN(C(=O)CSc1ccc(C(F)(F)F)cn1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 19193263 VURSAXIWAPZHLW-UHFFFAOYSA-N 473.521 3.114 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2cc(C)ccc2C)cc1 20097679 XNKVVUSQOMXYNV-XIFFEERXSA-N 471.623 3.247 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c(OC)c1OC 20109058 BJQZSXJZCDCNKS-WUXMJOGZSA-N 484.534 3.264 0 40 JGAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21004421 XDJWYQZLCLXMKQ-UHFFFAOYSA-N 488.613 3.049 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(Cl)cc1Cl 21238442 PSKIRUDLUJECKW-WIUDPPPLSA-N 464.305 3.367 0 40 JGAB O=C(CCc1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 21875879 ADICRFWYQIBARS-UHFFFAOYSA-N 461.893 3.220 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)CCCCC2 22326100 IDRGUMBUJNFESJ-MRXNPFEDSA-N 497.664 3.222 0 40 JGAB CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 22906527 LHBKVTQBOVFNCG-UHFFFAOYSA-N 483.615 3.451 0 40 JGAB Cc1cc2cc(CN(CCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 22928370 IITYDHOADFQDAM-XMMPIXPASA-N 495.672 3.418 0 40 JGAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22928541 AJXDBMSMZWQYGZ-UHFFFAOYSA-N 467.957 3.226 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)nc1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 22995523 ZOXKIDGQOQDUQS-UHFFFAOYSA-N 489.985 3.305 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1nc3ccccc3c(=O)n1CC(N)=O)CC2 23982686 BBRRCKQNBISFKC-HHHXNRCGSA-N 484.556 3.047 0 40 JGAB C[C@@H](OC[C@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 25699587 JMOSPGAQEXNNLU-DYESRHJHSA-N 470.994 3.314 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)c(=O)[nH]c1=O 25727179 TZYDKEUBCUTKJQ-UHFFFAOYSA-N 456.396 3.197 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 30753968 CNHUTLJGACBUHU-RUZDIDTESA-N 488.569 3.286 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640147 YITCTEDUOMOCIY-SJLPKXTDSA-N 496.010 3.071 0 40 JGAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1cccc2ccccc12 34892436 IOQDICUYVVIUAJ-QGZVFWFLSA-N 470.620 3.290 0 40 JGAB Cc1nc2ccccc2n1CC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 35312485 DIFIJUISNMUNHH-UHFFFAOYSA-N 456.502 3.423 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)cc1OC 36128075 FGGMMLSEHBRAEW-NVXWUHKLSA-N 450.532 3.121 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318509 HEIAMPWGPXJPLN-RUZDIDTESA-N 476.577 3.191 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1 57428159 AQKCFPLDFKKIRM-UHFFFAOYSA-N 463.559 3.297 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)c1 57492359 GUEALPNAVLONNN-UHFFFAOYSA-N 462.531 3.428 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1 70680922 KSGJBVQUBIUZTG-NYFPODFHSA-N 452.595 3.296 0 40 JGAB biogenic COc1cc([C@@H](c2sc3ncnn3c2O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 96817171 VAQNFPUTWLXLNV-NRFANRHFSA-N 495.605 3.429 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2ccccc21 100821222 QDGKNKUTKGLIMH-AOOFFHDXSA-N 459.593 3.262 0 40 JGAB COc1ccc(OCCSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)cc1 107895792 ANCRQKDQKKBGNB-WUXMJOGZSA-N 484.578 3.342 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@@H](C)C4)cs3)C2=O)cc1 195549374 GSKTVOKQUUEDCA-WAIKUNEKSA-N 455.584 3.089 0 40 JGAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1 222878366 BLAGSBQASVVGBQ-UHFFFAOYSA-N 493.585 3.378 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc2ccccc2c1 223344072 PPDCGNWDTVMLCI-UHFFFAOYSA-N 454.548 3.441 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223847282 WWDASVIOEVVEDH-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CCc1ccc(CC)c(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 224075931 FORWZBPWFVSKFZ-UHFFFAOYSA-N 460.596 3.445 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1 224090535 HBMJAABCFQMLOU-UHFFFAOYSA-N 461.584 3.266 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224161573 SGJADMAZWFRJMF-NRFANRHFSA-N 498.020 3.497 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224536934 GKZXCUZMYCARDI-JOCHJYFZSA-N 477.602 3.171 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccc(CN2CCCC2)c1 224638766 VINIVNHOAAANIL-UHFFFAOYSA-N 485.650 3.325 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224645864 XHCDEOCIKCMNEC-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225052695 KDDSTAODJUZMGS-LJQANCHMSA-N 494.057 3.400 0 40 JGAB COc1ccccc1CN(C)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225251351 ZIGNEAPWBFVFCC-UHFFFAOYSA-N 452.945 3.273 0 40 JGAB Cc1nc(NS(C)(=O)=O)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225878590 LWPRHMUJHSBQRE-UHFFFAOYSA-N 470.620 3.370 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1 225926506 ZIWKVLQRKQLXBY-UHFFFAOYSA-N 459.587 3.192 0 40 JGAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)Cn4ncc5ccccc5c4=O)C3)o2)c1 257242709 IDTWOVQEOSCWAS-FQEVSTJZSA-N 458.518 3.390 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260751033 PKGJFFJZQHEFRP-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccccc1Cl)O2 260850898 SRMKVTTXKZYQLI-HXUWFJFHSA-N 466.987 3.360 0 40 JGAB O=C(c1ccccc1)N1CCN(C(=O)c2nc([C@@H]3CCCN3c3ncccn3)n3ccccc23)CC1 306143799 YMYMJHCFQXRGPQ-QFIPXVFZSA-N 481.560 3.064 0 40 JGAB O=C(Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21)NCCOc1ccccc1Cl 408574079 UPOWDTHNHKTMTF-UHFFFAOYSA-N 453.926 3.295 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c(C)c1 408578667 LKSIGWMSMKHTMZ-NRFANRHFSA-N 489.576 3.077 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(I)cc2)cc1C 408612735 YOHIFTPBBBKQJS-CYBMUJFWSA-N 488.347 3.304 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCCn1ccnc1 408621407 OARGEAJSIDSGEZ-UHFFFAOYSA-N 491.411 3.043 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1 409362115 RXZZRZQOYURLDE-UHFFFAOYSA-N 475.958 3.147 0 40 JGAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ccccc2F)CC1 409393158 VRIWQKAJFCFQSB-ZDUSSCGKSA-N 460.358 3.148 0 40 JGAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCC[C@@H]1c1ccc(O)cc1 619974146 DBYNAHBTBNWEOI-QGZVFWFLSA-N 460.460 3.429 0 40 JGAB CS(=O)(=O)N1CCC(c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)CC1 1501040129 AOPVFVJLHXYJKJ-UHFFFAOYSA-N 462.384 3.211 0 40 JGAB O=C(NC1CCCC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2cn3cc(Cl)ccc3n2)C1 2055793514 NDAHYXNEVPVSHI-DEOSSOPVSA-N 481.988 3.120 0 40 JGAB CC(C)(C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNC(C)(C)C)cc2)cc1 1580994 SNNDQQAMEBGLAQ-UHFFFAOYSA-N 474.627 3.173 0 40 JGAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)CO[C@H](C(C)C)C4)c1 1829735 XIWCIQZLUJNFSG-HNNXBMFYSA-N 469.592 3.078 0 40 JGAB COC(=O)c1ccn(CSc2nc3ccccc3c(=O)n2CCCn2nc(C)cc2C)n1 2741063 DXISXJPEWNHTMD-UHFFFAOYSA-N 452.540 3.033 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3214269 DABAUMNDPJMGID-UHFFFAOYSA-N 462.527 3.184 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 3271205 RPZPARBANHUCHX-UHFFFAOYSA-N 465.320 3.303 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8880036 BSCYDLFKTUDDBB-JOCHJYFZSA-N 456.498 3.324 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCCC1 9129979 IGJPUXPOBKVMGV-KRWDZBQOSA-N 454.552 3.156 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9139810 BMIMQPABTYIRDI-DEDYPNTBSA-N 483.634 3.194 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9234388 MHGZIKWMCFEANN-KRWDZBQOSA-N 475.476 3.476 0 40 JGAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9336606 RYEWLKAUBSXYKZ-FQEVSTJZSA-N 470.620 3.201 0 40 JGAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC 9431964 SRRVTDWLQSTZAM-VWLOTQADSA-N 450.466 3.425 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](CCSC)NC(=O)c2ccccc2)c1C 9440997 HUROISDDURHQLA-AEFFLSMTSA-N 474.579 3.474 0 40 JGAB CCc1nc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 9464526 XCLBDEZJTIABME-UHFFFAOYSA-N 456.568 3.421 0 40 JGAB C[C@H](Sc1nc2ncccn2n1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9833817 XJTQAHKXWDFRDU-ZDUSSCGKSA-N 481.003 3.072 0 40 JGAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9865495 BCFPDRJQEQIVBV-OAQYLSRUSA-N 495.605 3.381 0 40 JGAB COc1cc2nc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2cc1OC 10066060 GLJSCFTUEYRHKX-UHFFFAOYSA-N 482.562 3.175 0 40 JGAB COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 12549199 MRDZVQGSZAKDFF-UHFFFAOYSA-N 472.611 3.054 0 40 JGAB Cc1cc(C)c(NC(=O)CCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(C)c1 12566607 QVCNJBHAQOJYMJ-UHFFFAOYSA-N 471.602 3.108 0 40 JGAB Cc1ccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c2C)cc1 12850699 BEYCBWWYTJCIKN-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB COc1ccc([C@@H](CNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)N2CCCCC2)cc1 12925392 KIXSAUMGVXWNCL-OAQYLSRUSA-N 468.627 3.358 0 40 JGAB COc1ccc([C@@H](CNC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)N2CCCC2)cc1 12982055 MHWDMQFIEVOGFN-WUGCZOJMSA-N 498.649 3.160 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)CCC(=O)CCC(=O)c1ccc(C)s1)OCO2 12985866 LGTYTBXXEDSNIY-UHFFFAOYSA-N 473.503 3.482 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccccc1Sc1ccccc1 13129257 NHHFIKVNWUELGZ-ROUUACIJSA-N 452.532 3.495 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(C)noc2C(C)C)NC(=O)N[C@H]1c1ccc(OC)cc1 13165079 DOHAHVLUOVDUBI-IBGZPJMESA-N 457.483 3.143 0 40 JGAB COc1ccc(CCNC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)cc1OC 13592057 YSYJSEFQASYUJC-UHFFFAOYSA-N 478.574 3.223 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 13681223 CVRVWJZYFDBOBQ-KRWDZBQOSA-N 466.003 3.160 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)c3C)CC2)cc1 14249492 VDLPISRNHMEFEJ-UHFFFAOYSA-N 488.997 3.380 0 40 JGAB COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 14263516 OUQCFSXTIREWHD-MRXNPFEDSA-N 467.385 3.175 0 40 JGAB Cc1nc(COc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cc2)cs1 14846839 HKKZMOOLJXEMFM-UHFFFAOYSA-N 475.567 3.316 0 40 JGAB CCOC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc(S(=O)(=O)N(CC)CC)cc3)OC2=O)c1C 15517086 OTGAFHJQKBOTDE-UYRXBGFRSA-N 473.551 3.183 0 40 JGAB COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 16041040 RVJXAJSAYXLVMK-QGHRKWBVSA-N 495.626 3.094 0 40 JGAB biogenic Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNCc4ccc5c(c4)OCO5)cc3)ccc21 16363939 RQAUZADSPOQGJK-HSZRJFAPSA-N 461.518 3.008 0 40 JGAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 18140504 SFTKJMGIXGNLRM-CLAROIROSA-N 450.922 3.445 0 40 JGAB O=C(c1sc2ccccc2c1Cl)N1CCN(CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 19867614 WCBZQVKRUJIHPO-DJDHSFSDSA-N 469.994 3.120 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 20081877 CXTQSKUKDQAQPU-DEOSSOPVSA-N 488.592 3.337 0 40 JGAB C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 21735734 FJIRANMXGVDBDS-GKVSMKOHSA-N 470.953 3.499 0 40 JGAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 21786308 JKZMRGNPGRKDHF-GOSISDBHSA-N 472.494 3.081 0 40 JGAB COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12 22997852 VICMWNUMRSANSR-UHFFFAOYSA-N 499.589 3.454 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)c1 23273106 FUNFEMFYDDUNRZ-UHFFFAOYSA-N 494.635 3.481 0 40 JGAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cnc(SC)n2-c2ccccc2)CC1 24988030 GPYOKBNJHNKKME-NRFANRHFSA-N 468.554 3.405 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 26117526 XFRDYDIGIXOEPE-MRXNPFEDSA-N 491.635 3.210 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 27520724 QXQYKNFMFDFCIL-JKALPCAWSA-N 499.386 3.179 0 40 JGAB COc1cccc(CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1OC 30063432 SCLKRCFMERTJAK-UHFFFAOYSA-N 458.580 3.400 0 40 JGAB CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(-c3ccc(OC)c(OC)c3)n2)c1 40018124 QXNVNPHNJOOYII-UHFFFAOYSA-N 466.512 3.232 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc3[nH]ncc3c2=O)cc1 51316458 HDLZXZAURXAEFN-UHFFFAOYSA-N 481.534 3.256 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)=O)c3)c2=O)cc1 57426590 UFMCUMNFNBNQMM-UHFFFAOYSA-N 463.515 3.123 0 40 JGAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccc(Br)cc2)c1=O 67235310 KEBUDGDCXVLQFY-UHFFFAOYSA-N 467.323 3.107 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3cc(C)[nH]c3c2=O)cc1 67237175 PVSVOLHVSONXAV-UHFFFAOYSA-N 462.531 3.468 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c1 67318652 TWNFDMOFDZPIAQ-UHFFFAOYSA-N 467.485 3.439 0 40 JGAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1 67896350 AGPGXBNRHLDNEI-SHQCIBLASA-N 460.530 3.337 0 40 JGAB biogenic,in-vitro CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(c4nc(C)n[nH]4)CC3)c2)cc1 72232571 ZHRBITLIRRFORX-UHFFFAOYSA-N 469.567 3.332 0 40 JGAB CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 95938335 LDWYSPDHYSLKIG-UHFFFAOYSA-N 466.513 3.346 0 40 JGAB in-vitro O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(c3cccnc3)NC(=O)[C@@]2(Cc2cccnc2)c2ccccc21 104096780 AAKAKEAFBDTRJZ-RCYOKLDESA-N 486.531 3.150 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222475890 QZBRLPVLDSSIDM-NRFANRHFSA-N 477.602 3.232 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223121715 YXJZBNMQMWBAAA-LJQANCHMSA-N 486.421 3.313 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223165485 XFCAZZHGFYRBRG-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224528598 SFGWKFWSIMYDRZ-JOCHJYFZSA-N 473.639 3.341 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224600954 YVEFHKJLMHEWJM-IBGZPJMESA-N 459.612 3.152 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 225001840 YRKYWAGXZRQUFM-CQSZACIVSA-N 464.494 3.136 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 225221675 BPWCUQDRKPMHPC-OALUTQOASA-N 491.629 3.486 0 40 JGAB CN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)COc3ccccc3)CC2)cs1 225426947 LIOXRNLDFDJUGM-UHFFFAOYSA-N 452.580 3.059 0 40 JGAB biogenic,in-vitro CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 225837892 PKZZVYXTITYNAB-LLVKDONJSA-N 465.022 3.495 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1Cl 260731115 CNOZWWCZXSSRNO-HNNXBMFYSA-N 482.986 3.083 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260924417 HPNUIDTZDPCGBE-MRXNPFEDSA-N 487.043 3.476 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261091327 UDTUHDMNSHBLKV-OALUTQOASA-N 477.602 3.232 0 40 JGAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 408615423 QGFDSQQNYGUTPR-QHCPKHFHSA-N 471.557 3.360 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408667081 JBOSVKJRALOOHK-CYBMUJFWSA-N 465.289 3.315 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCCCC2)CC1 521801622 GLESKKAKEYRPOY-VWLOTQADSA-N 485.625 3.418 0 40 JGAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@@H](O)c1ccc(O)cc1 524731360 UHQQQYTYOHJDQC-XMSQKQJNSA-N 489.480 3.305 0 40 JGAB biogenic O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCN(Cc2ccccc2)CC1 524733808 RMLWMCMBWBJYKM-SANMLTNESA-N 466.541 3.146 0 40 JGAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)CC(=O)N2Cc1ccncc1 1772596436 HSVVRQMSPCHMRX-UHFFFAOYSA-N 485.997 3.357 0 40 JGAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 874763 SBGWQDAOMPWOAI-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879204 WMXUQYPXXREHSQ-UHFFFAOYSA-N 471.608 3.480 0 40 JGAB COc1ccc(CCN(CC(=O)NCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)cc1OC 898081 ASYGNUIKLSAKFD-SANMLTNESA-N 490.556 3.231 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 1224119 KAYYQBMGAGTMBP-UHFFFAOYSA-N 454.596 3.029 0 40 JGAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccccc3F)n2)cc1 1372690 HYLTXYBKLNIMLY-UHFFFAOYSA-N 467.482 3.172 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3c(OC)cccc3OC)n2)cc1 1376109 JZXAHVCRZHKCNZ-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2130341 YJAXREVEYXNNRU-YCRPNKLZSA-N 478.501 3.485 0 40 JGAB biogenic COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 2316292 IIPNUFAFEWHVER-UHFFFAOYSA-N 477.955 3.066 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ncc(Cl)cc1Cl 3414305 MTSNZGVIGVPQME-UHFFFAOYSA-N 484.317 3.255 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Br)c1 3434093 KELHWSRQVRBGCG-UHFFFAOYSA-N 467.341 3.029 0 40 JGAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(N)=O)c2)cc1 3480987 REYUBOPFAJGHHD-QGZVFWFLSA-N 468.531 3.121 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)c1 8845872 MWXXTOGIAOAOQE-UHFFFAOYSA-N 490.545 3.001 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1 8902049 VRGIBCAJPQYBAN-UHFFFAOYSA-N 457.577 3.246 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)C1=O 8944091 MCWISNMGCNTHKN-HSZRJFAPSA-N 462.535 3.049 0 40 JGAB COc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2cccs2)cc1C 9005103 UXPNKBOAHLHUCO-IBGZPJMESA-N 466.606 3.262 0 40 JGAB O=S(=O)(Cc1ccc(Cl)cc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1 9005331 MKSHIDNMGCZTEY-FQEVSTJZSA-N 450.969 3.370 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1Cl 9190916 VBNWNJZBFVCUCZ-VQIMIIECSA-N 491.997 3.097 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccc2O)CC1 9207597 VYKJXVCWLYRHGR-UHFFFAOYSA-N 477.586 3.102 0 40 JGAB COCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 9287979 UXXOJBCZFCLMDS-FQEVSTJZSA-N 457.552 3.071 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@@H](c3ccccc3)C3CC3)CC2=O)cc1 9364934 GULFHVQHWSRDPQ-YKSBVNFPSA-N 469.607 3.338 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)[C@H]1CCCO1 9368195 CEBMLCHXZGSBQP-LJQANCHMSA-N 465.959 3.095 0 40 JGAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)CC1 9426100 PYSPQJNIBOQOMA-UHFFFAOYSA-N 458.367 3.093 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)n1 9517882 OLLHUJDPFSNKKD-LBPRGKRZSA-N 474.593 3.025 0 40 JGAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(c2ncccn2)CC1 9783846 MSKWORHRPVQASC-UHFFFAOYSA-N 463.592 3.227 0 40 JGAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC)c(Br)c2)c1 9892724 ODTCKXQNUQCTHS-UHFFFAOYSA-N 490.354 3.165 0 40 JGAB O=C(Nc1cc2ccccc2cc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)C1CC1 10208254 FBSUUZBCYOLLJZ-UHFFFAOYSA-N 487.585 3.216 0 40 JGAB COc1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC 10511154 BRPPRMQVUFCFAR-UHFFFAOYSA-N 450.421 3.015 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)CC1=O 10778484 PNADMBLPMVQCKU-KRWDZBQOSA-N 455.942 3.123 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3sc(NC(=O)C4CC4)cc3C)CC2)cc1 11557435 MEISVAKTXOTYJH-UHFFFAOYSA-N 461.609 3.297 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 11904677 FSJDRBQXLIZIGF-UHFFFAOYSA-N 470.572 3.457 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccccc2F)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12390912 CBJAQSFBFXUGCO-SFHVURJKSA-N 475.524 3.433 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 12551235 FLCRRVOTWLMMQD-NRFANRHFSA-N 456.543 3.253 0 40 JGAB COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1OC 12771183 HZQFVUDDBIJJSM-UHFFFAOYSA-N 454.548 3.455 0 40 JGAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12870122 CCQPWILOLZADDU-HNNXBMFYSA-N 456.395 3.468 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)ccc1OC(C)C 12887457 CFWCYSQYDYAERK-WEVVVXLNSA-N 480.533 3.307 0 40 JGAB O=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 13811121 PKYSYFWHEFWBSZ-KRWDZBQOSA-N 456.333 3.183 0 40 JGAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 13988169 NJODFJIRVWCJHJ-RXVVDRJESA-N 486.887 3.082 0 40 JGAB Cc1nn(CC(=O)N2CC=C(c3ccccc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14199733 KWLUKIOZJZDASO-UHFFFAOYSA-N 468.579 3.230 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc2)CC1 14253762 UGLOHZCTYGVBEG-KRWDZBQOSA-N 488.562 3.062 0 40 JGAB Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)n2n1 14803852 ZROWQQVBHIHRJL-CQSZACIVSA-N 484.607 3.264 0 40 JGAB CCCOc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 15084588 IRMQWPOWQUGPLU-BVZFJXPGSA-N 467.591 3.433 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc3nc(O)cc(C)n23)sc2c1CCCC2 15881751 IIVDRASSPSHVQG-NSHDSACASA-N 461.569 3.375 0 40 JGAB Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCN(c3ccccc3)CC2)n1 15882739 FTXPDTDZKRKBRD-UHFFFAOYSA-N 468.561 3.062 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)sc(C(C)=O)c1C 16444141 HWSNKXDAOQKCLM-UHFFFAOYSA-N 459.568 3.205 0 40 JGAB COc1ccc(Cc2nn(CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)c(=S)o2)cc1 16875496 CQGVSBIUECHRCN-SFHVURJKSA-N 491.639 3.067 0 40 JGAB COc1cccc(-c2cc(C(=O)NCc3cccnc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1 16992897 YUVGSHNBMNOTRK-IBGZPJMESA-N 491.573 3.100 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 17320705 JEEZCUWBOIKRRY-UHFFFAOYSA-N 468.531 3.244 0 40 JGAB CCOC(=O)C1=C(COC(=O)COc2ccc3ccccc3c2)NC(=O)N[C@H]1c1ccco1 18247068 RUDRHDDOPFVDMY-QFIPXVFZSA-N 450.447 3.226 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 19818356 FWNBKOCPKOOYCT-VXKWHMMOSA-N 497.548 3.214 0 40 JGAB O=C(O)c1cc(NC(=S)NC(=O)c2cc(I)ccc2Cl)ccc1O 20152042 FJOMFIWJQYXRFL-UHFFFAOYSA-N 476.679 3.475 0 40 JGAB O=C(CCc1c[nH]c2ccccc12)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 20716521 FJCOQCOLONQGQI-KRWDZBQOSA-N 452.942 3.039 0 40 JGAB COc1ccc(F)cc1COC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 21441868 HKMGTIHXLOBPRA-QGZVFWFLSA-N 473.526 3.481 0 40 JGAB O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 22531557 IOYZAVACDPGWCK-UHFFFAOYSA-N 450.601 3.417 0 40 JGAB O=C(CN1CCN(Cc2nnc3n2CCCCC3)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22798759 OMOBAOWBKSNALZ-UHFFFAOYSA-N 470.927 3.433 0 40 JGAB CCC[C@@H](c1nnnn1C(C)(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928408 CPGPCRJNMFQYQK-QHCPKHFHSA-N 481.645 3.254 0 40 JGAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 23175038 WVTVTBWKFMMMRV-QHCPKHFHSA-N 459.587 3.281 0 40 JGAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1 23657465 IFDWOHYTPKCVPF-HOTGVXAUSA-N 454.552 3.137 0 40 JGAB CCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OCC 27021452 PXPQRQFWGWJWFE-XQNSMLJCSA-N 493.585 3.236 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c1C 32916612 GEXORBMUJVJXRU-HXUWFJFHSA-N 485.606 3.387 0 40 JGAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 35269359 DDNODGIMSCIDNW-CQSZACIVSA-N 491.980 3.057 0 40 JGAB CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(C)cc2)s/c1=C/C(=O)c1ccccc1Cl 35684341 BCRXPEIVSMLJLF-WPEGUMQJSA-N 469.006 3.279 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCCC[C@H]1C 36060146 YEZUGAFMUIIEHX-CABCVRRESA-N 495.985 3.491 0 40 JGAB NC(=O)CN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2ccccc21 36354884 QPGKXIVZARCZNF-QHCPKHFHSA-N 481.917 3.227 0 40 JGAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F 36569570 LTUQKCKRMZDPOB-PBHICJAKSA-N 472.489 3.260 0 40 JGAB Cn1nc(C(=O)Nc2ccc(-n3cccn3)cc2)cc1C(=O)Nc1ccc(-n2cccn2)cc1 36617934 DZOAPMZBQRASEY-UHFFFAOYSA-N 452.478 3.296 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)c(Cl)c1 40390769 VNUYUNRXTGHESK-MRXNPFEDSA-N 463.925 3.359 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 40488392 BEVBFXUGGAEBDI-UHFFFAOYSA-N 493.944 3.262 0 40 JGAB CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)CCNC(=O)c2ccc(Br)cc2)C1 48354105 QORDNMOQAONPRM-OAHLLOKOSA-N 468.392 3.332 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415569 SSYSOEWCLCHXRU-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB Cc1cccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 60103106 TXPOCIFAUXGLDS-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2nc3ccccc3s2)CC1 96923357 GJMBIKZGNKONDG-AWEZNQCLSA-N 469.636 3.090 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97985875 MUAHVGLFVJWJBQ-SSUIOBEFSA-N 469.538 3.433 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(SCc4ccccc4)s3)c2)CC1 104683447 UJXRPDYPQIEBMR-UHFFFAOYSA-N 489.648 3.019 0 40 JGAB O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 113948986 NNBGLBHZLWUFAY-SZVBFZGTSA-N 455.418 3.296 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1F 216439131 UAMZJQITEPTERZ-UHFFFAOYSA-N 498.580 3.050 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(CC)Cc1nc(-c2cccs2)no1 223124692 MJVRKQCKCWSIFB-KRWDZBQOSA-N 478.596 3.400 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Br)cc3)n2)cc1OC 223635388 PTUJSUJZAKDPGX-UHFFFAOYSA-N 482.356 3.478 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223744649 IKVZJNVCTQFSKC-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223826349 XWDVDEMTDHXGKF-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1)c1ccc2c(c1)OCCO2 224304336 OTIHNAJNNCZUJJ-UHFFFAOYSA-N 469.357 3.405 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225039591 PVNAONPIPNRSHE-LBPRGKRZSA-N 453.973 3.355 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)ccc21 225100483 WYWVKSZYDRNMMM-HNNXBMFYSA-N 475.592 3.131 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225114000 TWJFCFKNRCNPGO-QZTJIDSGSA-N 495.592 3.371 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)c1ccccc1F 225277659 FCKCVOOODBBBAG-LJQANCHMSA-N 470.522 3.362 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225516810 SJKYBJKUJOHZGD-VWLOTQADSA-N 483.568 3.449 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1 225873552 KHJKIGMEQGQZPY-GOSISDBHSA-N 460.596 3.431 0 40 JGAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCN(c4ccccc4)CC3)n2)o1 225915086 HXLAVYLJXXJOHL-UHFFFAOYSA-N 493.637 3.028 0 40 JGAB C[C@@H]1[C@H](NC(=S)NC(=O)C[C@H]2CC3C[C@@]45CC2C[C@@]4(C3)C5)C(=O)N(c2ccccc2)N1C 254406962 ONNUZTKLBFCWFK-MWGFGKJJSA-N 452.624 3.234 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)cc1 257344603 ZXYUGPQJVOVWBJ-SANMLTNESA-N 486.634 3.348 0 40 JGAB COc1cc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)c(OC)cc1Cl 260945346 UMEPXZVCSNRKMW-CQSZACIVSA-N 466.987 3.489 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC[C@@H]1CCCO1 408557262 GCZNJNGXKFRKQR-KRWDZBQOSA-N 458.458 3.180 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c1 408660632 WQRSTSZNIWZOAB-KRWDZBQOSA-N 493.468 3.295 0 40 JGAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 409366222 ZHFGGZFGMJMGBC-UHFFFAOYSA-N 478.347 3.378 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 714392 ODFGILQSJSICTC-PBHICJAKSA-N 466.275 3.172 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883394 OXKOMOMMOWVNQU-UHFFFAOYSA-N 477.542 3.409 0 40 JGAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 983439 STZBKOWRVDNEFR-UHFFFAOYSA-N 493.585 3.002 0 40 JGAB CCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2131318 XAMMZKWYUMKNPJ-LJQANCHMSA-N 464.474 3.042 0 40 JGAB biogenic Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 2136499 LFNUYLOZKUHFIC-NRFANRHFSA-N 490.512 3.358 0 40 JGAB biogenic CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222431 RNPPVRSOGOGZAG-GBMMWRDOSA-N 475.611 3.319 0 40 JGAB biogenic,in-vitro COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 6088850 JLXZRKZTIZHLLO-LFYBBSHMSA-N 472.548 3.319 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 8687180 PEXJTXSFWBIDKW-DYVFJYSZSA-N 486.377 3.420 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)CC2)c1 8709513 ZDCRHIWINDXTNR-QHCPKHFHSA-N 487.622 3.226 0 40 JGAB CCN1C(=O)[C@H](NC(=O)C(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c2cc(Br)ccc21 8764264 FEKHQPLLQYRLKQ-RNODOKPDSA-N 483.366 3.202 0 40 JGAB biogenic CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1 8767319 ZPVXWCWGVZPKBV-LJQANCHMSA-N 478.622 3.230 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8853025 AXKZTPGLRCMECG-KRWDZBQOSA-N 485.537 3.388 0 40 JGAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O 8972013 ZNYXIMRLWFSRJG-BJKOFHAPSA-N 496.523 3.179 0 40 JGAB biogenic O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 8982565 ZKGOCFXGKYINOO-GKVSMKOHSA-N 460.559 3.396 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2cc(Br)cnc2[nH]1 9015272 LGMPUHFFGOHGSD-UHFFFAOYSA-N 450.318 3.418 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C 9125391 MTVBVLRIRUHAJS-IBGZPJMESA-N 462.550 3.119 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)cc1 9201479 GHFGUOZGPPXLMD-UHFFFAOYSA-N 495.630 3.391 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1SCC(=O)N1CCCC1 9439389 VUGUSLAMCRXPKA-UHFFFAOYSA-N 473.620 3.438 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCCc1ccc2c(c1)OCCO2 9465389 QMULRGMKBQQFMQ-GFCCVEGCSA-N 492.903 3.156 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 9510051 NTUURBLCUDMILM-KRWDZBQOSA-N 499.614 3.329 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cnn(-c2ccccc2)n1 9721432 LXVLPVKRRXYABM-UHFFFAOYSA-N 491.529 3.482 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1)c1ccccc1 9850323 AELJEWNXTWTGJP-NRFANRHFSA-N 457.538 3.062 0 40 JGAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9950324 RFWALFNDNDCTFN-UHFFFAOYSA-N 483.550 3.039 0 40 JGAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9951973 KKOIPBXSNIXLFJ-QFIPXVFZSA-N 499.545 3.245 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1ccccc1F 11292873 NJIACRVHULEBIP-UHFFFAOYSA-N 464.515 3.195 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)Nc1ccc(Br)cc1Cl 11383905 VAPJDYLCPKTGBV-LLVKDONJSA-N 455.692 3.226 0 40 JGAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1OC 11525782 PCUYFZVRUJERSZ-MUUNZHRXSA-N 487.556 3.053 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCc2cc(=O)n3c(C)csc3n2)nc2ccccc21 11590149 LFNFLTHHXMVNIQ-UHFFFAOYSA-N 452.536 3.250 0 40 JGAB CN(C(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 12483714 ACTRJZVGVDHZFM-MRXNPFEDSA-N 486.373 3.375 0 40 JGAB CCCCn1c(=O)n(CCCCN2C(=O)c3ccccc3C2=O)c(=O)c2c1ncn2C1CCCC1 12520555 JKCWFGFQSFXOKF-UHFFFAOYSA-N 477.565 3.351 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 12673131 JOMRPZKTBKJUMN-IAGOWNOFSA-N 480.517 3.226 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 12771092 DOZGCHMGCRDNLQ-SANMLTNESA-N 465.550 3.008 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 12783756 RWVLORPMWLTFQU-UHFFFAOYSA-N 463.943 3.370 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 12791873 GIWUJNGUYRIYLZ-ZWKOTPCHSA-N 466.600 3.062 0 40 JGAB COc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1Cl 12812796 XWLPIDBRNKZZBL-UHFFFAOYSA-N 473.982 3.447 0 40 JGAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12858687 CZAFABDUYYBPTE-UHFFFAOYSA-N 468.867 3.208 0 40 JGAB O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12872232 ADCXPMNYSJLQPS-DAFODLJHSA-N 468.966 3.086 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)N2CCOCC2)cc1OC 12899477 UZHOVCRUQFOKIP-GOTSBHOMSA-N 470.566 3.065 0 40 JGAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13003024 PLKYDDRHKPITFE-KRWDZBQOSA-N 470.975 3.467 0 40 JGAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 13027106 IQSQELLSZDMKFW-MOPGFXCFSA-N 471.604 3.409 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(C)=O)CC1 13084803 OENQMIPGDJVSIW-HSZRJFAPSA-N 454.546 3.248 0 40 JGAB O=C(c1cc2c(F)cccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13110254 UNNIUUXOSKMBOS-UHFFFAOYSA-N 476.551 3.348 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N2CCCC2)cc1 14184746 OOORRPKCMINHIJ-RDPSFJRHSA-N 489.613 3.188 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 16011953 AHJDNHYJJDSLBY-IMIIHFCZSA-N 473.916 3.213 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(CC(F)(F)F)c1C)n2CC 16406379 LPNJAKQOOJMKAR-UHFFFAOYSA-N 469.464 3.044 0 40 JGAB COc1cccc(-c2cc(C(=O)NCc3ccncc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)c1 16992900 LNKAKXFWBJBANI-LJQANCHMSA-N 491.573 3.100 0 40 JGAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 17191199 IUFCBGVGKQQIRD-UHFFFAOYSA-N 475.526 3.063 0 40 JGAB Cc1ccc(F)c(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1 20416492 DKEZUPXTAWFHLO-UHFFFAOYSA-N 481.550 3.099 0 40 JGAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NCc1ccccc1 20574020 BEKNFPFRHZTBQZ-RUZDIDTESA-N 461.518 3.422 0 40 JGAB COc1ccc(CNC(=S)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 20623520 HYDMLPCONVGECD-UHFFFAOYSA-N 482.528 3.225 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 21874709 IYWIAQNBXPRDEE-UHFFFAOYSA-N 473.526 3.156 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N(C)CC(=O)Nc1c(C)cccc1C 24596019 ZBZVKTLUZXRKHI-UHFFFAOYSA-N 469.563 3.394 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@@H](C)C(=O)O 32117138 SOBQDWLROZXWSA-NNLQFVHNSA-N 474.466 3.361 0 40 JGAB COc1ccc(OCc2cc(C(=O)OCC(=O)Nc3ccccc3S(C)(=O)=O)c(C)o2)cc1 32776016 VJRXSCZBQYKVRH-UHFFFAOYSA-N 473.503 3.375 0 40 JGAB Cc1ccc(CNC(=O)[C@H](C)N2CCCN([C@H](C)C(=O)NCc3ccc(C)cc3)CC2)cc1 32797141 YHFFZNMRHGPUCJ-ZRZAMGCNSA-N 450.627 3.021 0 40 JGAB COc1ccc([C@@H](CNC(=O)CSc2nc3nc(C)c(C)c(C)n3n2)N2CCCCC2)cc1 32937516 YQUDKUKUWBBZII-OAQYLSRUSA-N 468.627 3.494 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325583 ZDTKUQRZHFHNID-HXUWFJFHSA-N 482.581 3.320 0 40 JGAB O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccccc1OC(F)F)NC(=O)N[C@@H]2c1ccccc1OC(F)F 34858483 IMYDVEJDTUXJIH-OKILXGFUSA-N 496.373 3.177 0 40 JGAB Cc1cc2nc(COC(=O)c3ccccc3NC(=O)COc3ccccc3F)cc(=O)n2o1 35505382 ZBULIMMRMCUEAE-UHFFFAOYSA-N 451.410 3.110 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1 41252745 IBSFQINVANFHEJ-UHFFFAOYSA-N 462.550 3.057 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)cc(F)c4n3C)cc2)C[C@H](C)O1 100823709 SAYAWGYFXPJVBG-DRFXLWBNSA-N 481.546 3.057 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 138925683 UYLQOGYOQYZCRW-CYBMUJFWSA-N 464.305 3.487 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222472880 IAKFMQNQWVDRDZ-IBGZPJMESA-N 473.639 3.222 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222962344 BFUVIXHXASZGRO-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222962833 RYFDLXLETHMKHF-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4ccc5c(c4)oc(=O)n5C)cc32)cc1 223029877 JMLRCGZCROPHAK-UHFFFAOYSA-N 479.514 3.144 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN(C)c1ccccc1 223985705 WBZRPKFYNOCVHP-UHFFFAOYSA-N 459.612 3.055 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccccc32)cc1 224027137 SHDMHBDRXWPKIP-VWLOTQADSA-N 496.585 3.464 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224107085 GYTYHXLFOBAGRO-JOCHJYFZSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224153004 CZKQTJAUYUMKQJ-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(=O)N1CCOCC1 224159734 NEFCOGRLVDNXHB-UHFFFAOYSA-N 485.027 3.200 0 40 JGAB COc1cccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 224527964 PRDRRXLXRMMXPZ-IBGZPJMESA-N 459.612 3.152 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224606332 LNJJVESUDWICIX-JOCHJYFZSA-N 473.639 3.055 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)s2)cc1 224657225 KASPVYBWHKUBMM-UHFFFAOYSA-N 497.396 3.381 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224860638 PVGSUFKDOZPQHS-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)s1 225095167 PSFGJDHXXAWTRZ-UHFFFAOYSA-N 455.414 3.405 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 225202886 IVZQWYIWUCJMRH-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccccc4C)no3)CC2)cc1 225503031 KRZBZZOOQIAZCG-UHFFFAOYSA-N 484.578 3.113 0 40 JGAB CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1O 254308672 QTGNZHQTABVDSO-UHFFFAOYSA-N 464.284 3.166 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 260737224 KMMFALOWALYDPJ-RDJZCZTQSA-N 450.532 3.121 0 40 JGAB O=C(NCCCn1ccnc1)c1nc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 306130556 JJPILHBGZFRWGO-OAQYLSRUSA-N 456.550 3.371 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1 408597894 WFELMPQBTGCUCL-OVCLIPMQSA-N 461.268 3.014 0 40 JGAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCCCn1ccnc1 408618193 DVVOQOZLANDKED-UHFFFAOYSA-N 483.432 3.176 0 40 JGAB O=C(Oc1ccc(N2C(=O)CCC2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408638977 DQHACNWRMRTGPF-CYBMUJFWSA-N 457.280 3.061 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408645225 KIVGBNPLWXUZSB-ZDUSSCGKSA-N 465.289 3.315 0 40 JGAB COCC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)Cc2ccccc21 643555342 ZWCFDUNNVNDOQO-UHFFFAOYSA-N 493.583 3.184 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NCc1c(C)nc2ccccn12 1665798147 LMJUHQZHBWIZJQ-UHFFFAOYSA-N 457.556 3.148 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 693437 NVIWDTVEWJGCRN-ZRELAVNMSA-N 461.518 3.419 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 1801659 NMZIAEUKTJJMTQ-CNSVBDKNSA-N 496.972 3.238 0 40 JGAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 3361165 APESHQVEQOIZBX-GOSISDBHSA-N 477.011 3.042 0 40 JGAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc1 3370370 LSAWTEVDAMCPFH-UHFFFAOYSA-N 466.559 3.428 0 40 JGAB CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 5706787 BCOUNJSTYHPOIM-LEWJYISDSA-N 469.563 3.328 0 40 JGAB COc1cc(S(=O)(=O)N2CCN(c3ccc(C)cc3)CC2)c(OC)cc1Br 6154243 LTHDOGADQZOHJE-UHFFFAOYSA-N 455.374 3.286 0 40 JGAB COc1ccc(CCNC(=S)N(CCCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1OC 6320679 IDKUCAPEDDFRBB-UHFFFAOYSA-N 483.634 3.464 0 40 JGAB CC(C)OC(=O)C[C@@H](NC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)c1ccccc1Cl 8745699 JGAMOKCHOYUDRV-LJQANCHMSA-N 457.914 3.205 0 40 JGAB Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 8916425 CBDPIWBQVCRJAA-UHFFFAOYSA-N 458.349 3.443 0 40 JGAB CN(C(=O)CSc1nnnn1Cc1cccs1)c1ccccc1C(=O)NCc1ccco1 9155244 CYFOUSTVJPLYSM-UHFFFAOYSA-N 468.564 3.061 0 40 JGAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9223426 RFDHWJUDAORMAT-MRXNPFEDSA-N 464.971 3.427 0 40 JGAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)sc1C 9302390 XWSALABSMWFWLJ-UHFFFAOYSA-N 450.977 3.203 0 40 JGAB O=C(COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)NC[C@H]1CCCO1 9492910 DNXBMKGRENTWLU-QGZVFWFLSA-N 480.439 3.175 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC(C(=O)N2CCCCCC2)CC1 9531578 HKTGACMKJOZEAB-UHFFFAOYSA-N 471.623 3.149 0 40 JGAB C[C@H](Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9545051 BOPMDCFUNYNCLC-DZGCQCFKSA-N 477.922 3.309 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c2ccccc2O1 9549053 XLXSHRKBCCVDMK-CUNXSJBXSA-N 498.583 3.438 0 40 JGAB COc1cc(/C=C/C(=O)Nc2ccc(-n3cnnn3)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 9583350 JBTCSELUTHVKDR-MKMNVTDBSA-N 491.529 3.399 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(SCc3ccc(F)cc3)s2)cc1 9585130 PXDXXXVVWCKCSR-UHFFFAOYSA-N 470.598 3.348 0 40 JGAB O=C(CSc1nnc(NC(=O)c2ccc(Br)o2)s1)NCc1ccc2c(c1)OCO2 9599963 YIUXCVHZTKVLNV-UHFFFAOYSA-N 497.352 3.283 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c(c2=O)SCC3)cc1OC 9603105 LKIYJOIWYAODDA-UHFFFAOYSA-N 487.578 3.446 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9647087 AZODPPGHOWEJFB-INIZCTEOSA-N 474.608 3.196 0 40 JGAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccccc2F)CC1 9673539 PNGYBGAYMULCGW-UHFFFAOYSA-N 472.520 3.034 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)[C@@H]1COc2ccccc2O1 9704257 QHMSQIIHQDNWTQ-PBXDPIQXSA-N 476.457 3.281 0 40 JGAB Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Br)cc4F)cn(C)c3c2=O)cc1 9820870 YUEJXUCDGFCACJ-UHFFFAOYSA-N 471.286 3.480 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)sc2c1CCC2 10015897 JTABPSWMEIZYIJ-UHFFFAOYSA-N 497.573 3.312 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1OC 10041186 FLORAKXUZUBKIA-JXMROGBWSA-N 499.568 3.340 0 40 JGAB Cc1c(C)c(C)c(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(C)c1C 10680353 ULXGGHXYIWJEGH-UHFFFAOYSA-N 456.655 3.422 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12525918 YCRUPEKSTIZSPD-UHFFFAOYSA-N 457.577 3.327 0 40 JGAB COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](C)C(=O)NC1CCCC1 12701555 ZOYZGRAAAFERMC-GOSISDBHSA-N 462.554 3.138 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)O[C@@H](C)C2 12822819 OLMUTZYREHQPBH-ZDUSSCGKSA-N 452.960 3.242 0 40 JGAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@]34C=C[C@H]2O4)cc1OC 12894660 SGBJQGXWTBXYQF-IFZRMHHFSA-N 473.529 3.148 0 40 JGAB biogenic C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 13118025 NQMWSEYQGQZCMH-MYYSRTQBSA-N 485.610 3.208 0 40 JGAB CSCC[C@@H]1NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 13140292 DMZKYLGHALYKIJ-RDJZCZTQSA-N 460.943 3.284 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508422 BTJUQVDTMLDGSG-VWLOTQADSA-N 475.549 3.487 0 40 JGAB Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13623699 OOXFJIRHSHHJMA-KRWDZBQOSA-N 457.548 3.099 0 40 JGAB COc1cc(S(=O)(=O)N2CCN(Cc3cccc4ccccc34)CC2)ccc1NC(C)=O 14141537 QXGXNLDVOBHUNP-UHFFFAOYSA-N 453.564 3.313 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15609653 XKDOSKOAPIYSFX-UHFFFAOYSA-N 459.543 3.101 0 40 JGAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1 17135573 GLQWAGPMGKOAER-UHFFFAOYSA-N 496.980 3.236 0 40 JGAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C 20467103 YDPSUTJPEMOMPA-OKBFEDMASA-N 474.642 3.292 0 40 JGAB biogenic,in-vitro COc1ccc(-n2c(=O)c(CCC(=O)O[C@@H](C)C(=O)NC(C)(C)C)nc3ccccc32)cc1 21603999 WWUVJGBRXQPPDR-INIZCTEOSA-N 451.523 3.173 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)NCc1ccccc1OC(F)(F)F 22064066 UOZAAZYPIXEVOC-OAQYLSRUSA-N 477.483 3.482 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 22246281 UNJQDHVKHZYUCC-DEOSSOPVSA-N 467.566 3.064 0 40 JGAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22916780 AUMXAAJMGAMPPP-INIZCTEOSA-N 453.541 3.266 0 40 JGAB COc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)cs2)cc1OC 23968048 CVOVXLHVTPXZQU-UHFFFAOYSA-N 465.622 3.395 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)c4nn(-c5cccc(Cl)c5)nc4C)CC3)n2)cc1 24572565 INRDLUVFNTXVJR-UHFFFAOYSA-N 493.955 3.246 0 40 JGAB CCOc1ccc([C@H](NCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)C(C)C)cc1OCC 24777977 XEICGRAHKSJKMO-ONWYWGCKSA-N 474.602 3.303 0 40 JGAB O=C(COc1ccc(F)cc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1 26538747 RSNUBYQHULGFMF-UHFFFAOYSA-N 451.292 3.040 0 40 JGAB Cc1nn(Cc2cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)c1Br 27970591 NLDGVSITQQZDGK-UHFFFAOYSA-N 463.357 3.210 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cc3c(cc2Cl)OCCO3)c1 29690712 NCYXVZJKDKXRRG-UHFFFAOYSA-N 453.948 3.192 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)C1=O 31566367 DEYJWVQZZAVUHW-UFHPHHKVSA-N 470.573 3.388 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C 39986277 VCBUFOLRIKCVNE-FMIVXFBMSA-N 485.650 3.262 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478416 OJWYDQOUHWXNRL-XMMPIXPASA-N 454.615 3.370 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1 57903497 RGDXJMFWWCFLHC-UHFFFAOYSA-N 475.568 3.459 0 40 JGAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(C(=O)c2ccoc2)CC1 62575489 ASJUPJBNDZSJPZ-QFIPXVFZSA-N 480.590 3.100 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 84487292 QYSKXQQJAZUBKG-VWLOTQADSA-N 472.630 3.113 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1c(O)c(Cl)cc(Cl)c1Cl 95949109 JDPADZRSTXALQT-UHFFFAOYSA-N 479.769 3.303 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(NC(C)=O)ccc21 100876891 HRQKVCAHIPVXOH-QOCHGBHMSA-N 462.325 3.338 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c(Br)c1 101256058 BYJKXGXPRWBXSB-QPXQOZNCSA-N 484.325 3.328 0 40 JGAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(S(=O)(=O)c6ccn(C)c6)CC5)(C4)C2)C3)cc1 101277153 LXWOWPCEVHOWAO-CUFNRJLSSA-N 497.661 3.405 0 40 JGAB C[C@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 101479623 PHYDPJDCFKUPPF-CMKODMSKSA-N 492.041 3.418 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3)nc2n1 104658149 UMCXHDCWNJNXML-OGNFBWPZSA-N 468.583 3.096 0 40 JGAB CCC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C/C(=O)C(C)(C)C 105764731 TVGGELCPZOKWAO-DCGFRKAZSA-N 467.006 3.232 0 40 JGAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218180722 DKLCGCTWOJINTF-DXIQSLLYSA-N 480.970 3.231 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222963379 CRCOVOZFWQEYHC-SFHVURJKSA-N 480.030 3.440 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 223092367 UWYGSWBCLZNKSQ-AWEZNQCLSA-N 456.511 3.406 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223168256 ZKKVMEDCEJSRGZ-QHAWAJNXSA-N 453.583 3.050 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224103070 LTWXKJFBJFOGBS-NRFANRHFSA-N 473.639 3.422 0 40 JGAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224264156 ANQWFOXOKIGVME-FQEVSTJZSA-N 454.976 3.251 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224568215 KJLWXABQWJBZRA-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 226405934 SPVBERMWADVLIE-ZOCZBOFGSA-N 456.498 3.265 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230350 PUFMKGQDADJRKF-SRCYTUNASA-N 482.508 3.149 0 40 JGAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(S(=O)(=O)c2cccs2)CC1 248138085 PKTBYPYQNLJXNN-APWZRJJASA-N 451.589 3.247 0 40 JGAB CC(=O)NCCCCCC(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@@]2(CO)C1 257205324 AYNHQXKHJZDGEW-GUAAGHCTSA-N 458.599 3.211 0 40 JGAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc5c(c4)nc(C)n5C)C[C@H]23)cc1 257254520 KDLRODXOKHQVSD-VDKIKQQVSA-N 475.593 3.165 0 40 JGAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)n1 257285241 PGFVSWDZILNZIC-GOSISDBHSA-N 482.972 3.297 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260782367 KVDFJFSSEFEWCH-HXUWFJFHSA-N 473.639 3.136 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260883467 CEWUYMBBMOACAA-IRLDBZIGSA-N 473.639 3.483 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408586984 AQFPPDIPHCGEBW-LJQANCHMSA-N 459.612 3.108 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)CC1 408600620 BGFGLIKWOOFQDG-UHFFFAOYSA-N 480.970 3.321 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)c1 408606986 POOLLMRQCBNXOX-UHFFFAOYSA-N 499.564 3.363 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@H]1c1ccco1 408729756 CKZUCQKPTGEKSD-WLJFKGHSSA-N 460.511 3.359 0 40 JGAB COc1cc([C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2oc(C)cc(=O)c2O)ccc1O 524730621 PMGMWBRMMJOAJF-SFHVURJKSA-N 483.517 3.266 0 40 JGAB biogenic Cn1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1=NC(=O)N[C@@H]1C[C@@H]1Cc1ccccc1 1665315374 UVQOZACYDRFEIN-RBUKOAKNSA-N 454.575 3.104 0 40 JGAB COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 631814 DFNDMIKZHJYYAR-UHFFFAOYSA-N 462.568 3.310 0 40 JGAB COc1cc2cc(CN(Cc3ccco3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 895153 WGBBOXAKRJUOGJ-KRWDZBQOSA-N 457.552 3.194 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 914773 ZATMJBQKNLHFGI-HXUWFJFHSA-N 484.574 3.301 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 1327709 MZGQRYAQONALNP-UHFFFAOYSA-N 476.624 3.162 0 40 JGAB Cc1c(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 2116991 YRQBQYGXTWDHEN-INIZCTEOSA-N 450.274 3.468 0 40 JGAB biogenic Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 2120135 AESFNISGUWDONN-UHFFFAOYSA-N 482.876 3.028 0 40 JGAB biogenic Cc1cc(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1 2126941 UKCPAGVGBCCKEI-LJQANCHMSA-N 464.474 3.096 0 40 JGAB biogenic O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccccc1 2971490 WISXRAJANCPTJE-UHFFFAOYSA-N 458.543 3.118 0 40 JGAB Cc1sc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)nc1Cc1ccc2c(c1)OCO2 3221603 CMXHVHLXSBQWJL-UHFFFAOYSA-N 459.549 3.274 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2ccccc2c1 3304327 KQQKRDRBADWZEM-UHFFFAOYSA-N 458.561 3.484 0 40 JGAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 3335669 FPLDIABBJWHUMR-UHFFFAOYSA-N 460.442 3.194 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC)n1 6878479 MSPRHZNSKZHADS-UHFFFAOYSA-N 475.596 3.478 0 40 JGAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccco2)cc1 8601280 QVBUPTMTRXVKTC-HXUWFJFHSA-N 460.939 3.189 0 40 JGAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCO4)cc1 8603555 OWQNFYHJCPXNAO-UHFFFAOYSA-N 492.509 3.210 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2F)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8613631 CNIUWGSSBBCFOD-UHFFFAOYSA-N 469.494 3.060 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc3c(c2)OCO3)c1 8678242 QRFCHVUXEFAIOO-UHFFFAOYSA-N 474.517 3.187 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 8720351 UMXXWKTVQJZPNL-OAHLLOKOSA-N 498.561 3.310 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8750807 GQIWXAHACGEFGR-OZXSUGGESA-N 463.534 3.055 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)ccc2=O)cc1 9130237 ZHAMXDXXPDVJCY-UHFFFAOYSA-N 460.515 3.310 0 40 JGAB C[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9264011 NXXIZPSXHRWRJC-KGLIPLIRSA-N 453.524 3.154 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(OC)cc1 9405166 SFHGTZOGOQVFNN-UHFFFAOYSA-N 477.546 3.373 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c1C 9465980 UARACFIMZGOXJI-HKUYNNGSSA-N 454.523 3.014 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3C)C2)cc1 9525970 FDHOWKKNNMGKQL-IBGZPJMESA-N 452.507 3.405 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl 9562956 MMMYURATIWKNFT-HXUWFJFHSA-N 475.369 3.386 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1 9607691 OALXRZXHKBBJHI-UHFFFAOYSA-N 494.013 3.282 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1C 9741031 NBRZASQKKULMSJ-HXUWFJFHSA-N 453.513 3.229 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3sccc3C(N)=O)cc2)cc1C 9910364 FIGPZWGLWMWWAD-UHFFFAOYSA-N 487.559 3.060 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973965 BNKYEUUIKUUACA-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB CCc1ccc(NC(SCC(=O)N2CCCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974145 BIZLDPDKMXVHIS-OAHLLOKOSA-N 458.584 3.057 0 40 JGAB COCCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3C(C)=O)nnc12 12046468 BSJDXWVCTQXQGY-UHFFFAOYSA-N 452.536 3.454 0 40 JGAB CCc1nc2sc([C@@H](c3ccccc3F)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341884 DAMLNKWZBBFIDJ-GOSISDBHSA-N 455.515 3.338 0 40 JGAB CC(C)Cc1csc2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)NCc1ccco1 12390134 VALMPVBOPYAUBB-UHFFFAOYSA-N 451.548 3.381 0 40 JGAB O=C(Nc1ccc(NC(=O)[C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1)c1ccco1 12414577 MCGMUIXKUOVTJR-KRWDZBQOSA-N 480.424 3.219 0 40 JGAB NC(=O)c1ccc(C(F)(F)F)n(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c1=O 12733546 LJDDBLHVZNJKTG-UHFFFAOYSA-N 453.436 3.467 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1)Nc1ccccc1Cl 12762076 ITRBZEMBUVPFCE-UHFFFAOYSA-N 456.852 3.073 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Br)c1 12770687 AGQBXCQNUKOLFK-QGZVFWFLSA-N 480.428 3.232 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12790225 JSKNPFKGHWYCMC-UHFFFAOYSA-N 452.294 3.397 0 40 JGAB CC[S@@](=O)c1ccccc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 12798516 SIBQFVPCKLSWDD-LJAQVGFWSA-N 450.582 3.250 0 40 JGAB COc1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1S(=O)(=O)N(C)C 12811035 MQMLTAYHHSPOGW-UHFFFAOYSA-N 486.590 3.185 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCN(c2ccccn2)CC1 13119639 ZATTXONSVOUBFT-UHFFFAOYSA-N 460.563 3.422 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)c1 13163702 GMQPORHVXXVNMG-UHFFFAOYSA-N 469.563 3.160 0 40 JGAB COCCn1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504226 KTLYOPZJRVHWEH-HXUWFJFHSA-N 464.467 3.389 0 40 JGAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 13574353 LNLISTUBZKTRHC-XCBFCAQUSA-N 460.509 3.069 0 40 JGAB COC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1 13722312 VTKWWAWZJKUYEC-INIZCTEOSA-N 485.514 3.019 0 40 JGAB biogenic CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccccc4OCCC)sc3nc2=O)cc1 13805544 SMUIPMGPLZSVHJ-JWGURIENSA-N 463.559 3.227 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 13856863 SPVBERMWADVLIE-VWLKPLNNSA-N 456.498 3.265 0 40 JGAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 14190101 XIYXURQCANUNRX-UHFFFAOYSA-N 477.586 3.109 0 40 JGAB CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)[nH]c1=O 14624591 BMXAHUHIDFKJNL-UHFFFAOYSA-N 487.560 3.427 0 40 JGAB COc1ccccc1C(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047811 OLFGZZRMJSYLFO-UHFFFAOYSA-N 459.505 3.360 0 40 JGAB Cc1c(O)ccc2c(COC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(=O)oc12 16450163 KBDLBIMTAMNWRB-UHFFFAOYSA-N 471.531 3.268 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 17968098 LATYBXPBZAZIGI-IYBDPMFKSA-N 466.538 3.051 0 40 JGAB CCN1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19527966 SNKZIEBJWPZSNA-XMMPIXPASA-N 475.572 3.046 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20112778 BDGVQZWGYAUTBK-UHFFFAOYSA-N 472.998 3.384 0 40 JGAB COc1ccc(NC(=O)CCNC(C)=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br 22617148 ZMZVRAXTKNQEFU-UHFFFAOYSA-N 484.372 3.032 0 40 JGAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc2c1CC[C@@H](C)C2 22939055 ZQMZFYSCLPIHNV-MRXNPFEDSA-N 456.612 3.320 0 40 JGAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1 23689796 QKCRSUWNDAVSSL-UHFFFAOYSA-N 451.976 3.072 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2cccc(Br)c2)CC1 24286210 NEYDAVVZNFJRKE-UHFFFAOYSA-N 461.312 3.434 0 40 JGAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(-n3cncn3)cc2)NC(=S)N1 24747611 KUFKXYBUMVJEQK-SFHVURJKSA-N 469.368 3.461 0 40 JGAB O=C(CN1CCN(c2ncnc3sccc23)CC1)N1CCN(Cc2cccc3ccccc23)CC1 25047135 NKYBJMFIDRBPEM-UHFFFAOYSA-N 486.645 3.311 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cccc2c1O[C@H](C)[C@@H]2C 34887484 OXYPMHICWRZCLZ-XHSDSOJGSA-N 460.552 3.314 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)c1 36628111 VDPAJCQYCAXQRO-GAJHUEQPSA-N 473.595 3.484 0 40 JGAB CCCN([C@H](C)c1ccccc1Br)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 40123011 MJZDNSXTNUHENW-CYBMUJFWSA-N 461.403 3.258 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 40160518 MMZXMLJLYPCRQP-UHFFFAOYSA-N 499.523 3.355 0 40 JGAB CCc1nn2c(nnc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1 40395956 PNOHKIRZBJOVNU-UHFFFAOYSA-N 452.946 3.044 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399273 BHRIPNJZYHLLHX-MRXNPFEDSA-N 466.885 3.190 0 40 JGAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 40717798 NRFBXSRBYZIZIK-UHFFFAOYSA-N 482.606 3.279 0 40 JGAB CC1CCN(C(=O)Cc2cccc(-c3nn4c(CC(=O)N5CCC(C)CC5)nnc4s3)c2)CC1 41127016 GLLCNYFRYVEZHB-UHFFFAOYSA-N 480.638 3.455 0 40 JGAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 57594622 VDYGQYRQSATESL-XUZZJYLKSA-N 474.565 3.314 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1 59418491 SLFWJJDAUHFVRT-WLJFKGHSSA-N 496.972 3.223 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287519 LEEKRKNILKWBCN-VWLOTQADSA-N 478.593 3.305 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223140765 SFBJGOGKBRJPOR-HXUWFJFHSA-N 455.942 3.270 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(SC)c3)S(C)(=O)=O)s2)cc1 223302358 REHMXFSSFSWRKL-UHFFFAOYSA-N 464.594 3.340 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccc(Cl)c2)no1)c1ccccc1F 224179374 NZWBMPFHXCJYJB-UHFFFAOYSA-N 466.922 3.392 0 40 JGAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224244601 DQGAKODCNKUKNQ-HSZRJFAPSA-N 456.564 3.443 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 224411832 NFOSGIQHXHUARN-UHFFFAOYSA-N 490.592 3.421 0 40 JGAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)c1 225512427 BKOSFZVVOYKUNZ-NRFANRHFSA-N 473.639 3.338 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225582220 USGRIKVFPJRUIW-IBGZPJMESA-N 477.602 3.150 0 40 JGAB C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225947791 HUOIPQRJUVQBMD-IRXDYDNUSA-N 458.607 3.421 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1 408655176 LGLAXUGKNPUCRE-QHCPKHFHSA-N 499.567 3.443 0 40 JGAB C[C@H](NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1 408668195 VBGQPQYTQMZCEV-ILJHRIKUSA-N 494.547 3.299 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1 408672022 YRTXEOIBQCKVLJ-OYRHEFFESA-N 463.490 3.120 0 40 JGAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408673875 XXMJXOXCRZUNRB-DLQIGINHSA-N 486.524 3.355 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 408678377 GISDFMVYPDIFEG-UHFFFAOYSA-N 453.967 3.374 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1 409060555 ULXGBFVGLREXCD-OCZZZQCFSA-O 462.501 3.249 0 40 JGAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1 409360813 PCFNGJCXKXHKJH-YBFXNURJSA-N 450.520 3.169 0 40 JGAB CCn1ncc(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1C 643563085 MAJANVLXWHAUCE-IRLDBZIGSA-N 474.627 3.458 0 40 JGAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)C2CCOCC2)Cc2ccccc21 643567271 XKFJRMDWYPQELO-UHFFFAOYSA-N 450.583 3.096 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 3281400 JCQLJMKPIULNET-UHFFFAOYSA-N 463.581 3.005 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2ccc(Br)s2)cc1 3299364 WBCUQACOGDLNJL-AWEZNQCLSA-N 472.382 3.398 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 3598387 YIWGXPCEVVSFHI-YCRREMRBSA-N 481.368 3.131 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6074644 ZTFUHAUQHSSJQQ-QGZVFWFLSA-N 489.985 3.369 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1 8582590 FSTLRVANTTWOJW-DEOSSOPVSA-N 472.549 3.484 0 40 JGAB Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)N3CCOCC3)CC2)c(=O)c2sccc21 8605882 QUYALGPLDQTUJZ-UHFFFAOYSA-N 481.618 3.247 0 40 JGAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 8617368 BLYMAJLIXHFEIA-LJQANCHMSA-N 450.568 3.266 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1OC 9487908 ZJKLZTAASACPCN-UHFFFAOYSA-N 485.957 3.450 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 9583812 JJFKMEXIHSWSHR-IBGZPJMESA-N 496.427 3.394 0 40 JGAB COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccccc4OC)n3)c2C)cc1OC 9638916 MBHJVTMQKYEFBY-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB Cc1cc(Br)ccc1NC(=O)c1cn(C)c2c(=O)n(-c3ccccc3)c(=O)[nH]c12 9659601 QTBFLVAFZJELAZ-UHFFFAOYSA-N 453.296 3.341 0 40 JGAB Cc1cc(CNC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc(C)c1O 9704290 YTFYBECLKCYKOW-UHFFFAOYSA-N 494.997 3.310 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9762446 LAQZKYVXMBANIK-SFHVURJKSA-N 451.976 3.284 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1C 9765269 FNCOFHRWJDTBCC-QGZVFWFLSA-N 490.578 3.411 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9795585 YJSASPYXJKJWNW-UHFFFAOYSA-N 475.592 3.003 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1 9951144 LDWCISVIANASIR-UHFFFAOYSA-N 463.629 3.377 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974400 MZMIBWOFWMNEDG-INIZCTEOSA-N 467.385 3.175 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232375 WFPZIDQWTZLRSQ-GOSISDBHSA-N 490.303 3.322 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)cc1 10567324 RKQNPSPBDGGFJA-OAHLLOKOSA-N 477.539 3.182 0 40 JGAB O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 11758560 YBGZDDXHINGZHH-UHFFFAOYSA-N 468.926 3.060 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nc2ccccc2c1=O 12002644 ABURTZRBCVQCLH-OAHLLOKOSA-N 466.563 3.227 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cccc(OC)c1OC 12513940 KCCHIILOZORUJI-FQEVSTJZSA-N 456.520 3.358 0 40 JGAB CCn1c(CCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 12601618 DJRVEUHRTIYZDS-UHFFFAOYSA-N 458.628 3.324 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 12634590 NDEYUHBKFREHOK-SFHVURJKSA-N 473.595 3.347 0 40 JGAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)c(OC)c1 12701679 MKQHYRWGALXNKR-SFHVURJKSA-N 492.580 3.146 0 40 JGAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccc(F)cc3)NC(C)=O)CC2)cc1 13084823 XTMQNAQNLIFCNV-QHCPKHFHSA-N 470.545 3.084 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1cc(F)ccc1F 13096589 JKQSCGVVZCBMPO-VIFPVBQESA-N 467.277 3.120 0 40 JGAB CCn1c(SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)nnc1-c1ccc(OC)cc1 13112927 TVOQLHVFFXJIEZ-UHFFFAOYSA-N 486.619 3.411 0 40 JGAB CCc1ccc([C@@H](C(=O)NCc2ccco2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13502494 RPKPMYKWTHPICF-VWLOTQADSA-N 475.549 3.119 0 40 JGAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 13959708 CQJSBYAAEYYIEE-PZDOZLBDSA-N 489.988 3.261 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 14128629 UJRCLMYPVUZBAO-UNMCSNQZSA-N 473.529 3.291 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(Br)ccc1Cl 14157488 VZRUPHSTVZAUPH-UHFFFAOYSA-N 489.775 3.384 0 40 JGAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 14397445 KYIXXSJOKPCJPS-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c(=O)n(-c2ccccc2)n1C 15222552 OGMNIWVHRXVTML-UHFFFAOYSA-N 456.502 3.317 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCCC2)cc1 16044480 AYANERUQQGTWML-XMMPIXPASA-N 483.590 3.334 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@@H]2CCCC[C@H]2O)S(=O)(=O)c2ccc(SC)cc2)cc1 16691637 UYZGIAJGLJQTJZ-FGZHOGPDSA-N 478.636 3.422 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1N(C)S(=O)(=O)c1ccccc1 17193869 ZLOWBRCKWUSLRC-CALCHBBNSA-N 452.598 3.187 0 40 JGAB CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)c1C 18964319 PGZGOGRMEIOQMN-UHFFFAOYSA-N 452.511 3.266 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19592422 GHCROGJSNHEZNU-OYSWMMLKSA-N 462.452 3.483 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)c1 19856938 VNERXFRSXYEARX-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)S(C)(=O)=O)cc1 19925845 IWMWJEGFHKZANJ-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 20768664 MSXNNHRRHJOBAO-UHFFFAOYSA-N 473.016 3.392 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1Br 22528628 OJBNFNZLHYVVJZ-UHFFFAOYSA-N 498.380 3.454 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1nc2nccc(C)n2n1 23515944 HBARULVSKVWDNG-UHFFFAOYSA-N 469.479 3.035 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCCOc2ccccc2OCC)NC(=O)N[C@H]1c1ccco1 24013924 JCCMEJLEHOXWMM-QFIPXVFZSA-N 472.494 3.252 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(OC)c(OC)c1 24927287 RCEOUKVGNLDFLP-NRFANRHFSA-N 456.520 3.358 0 40 JGAB CCN(C)Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 48355998 ABZDSQGGZHCSFC-SAPNQHFASA-N 455.624 3.467 0 40 JGAB COc1ccccc1-c1nc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)n[nH]1 59403665 YXTASRWOUWLSOP-IYBDPMFKSA-N 469.567 3.399 0 40 JGAB COc1ccccc1N(C[C@H](O)COc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1 95117067 GUCQGNOHOJDIOT-FQEVSTJZSA-N 470.547 3.289 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 101066029 FDEXGLDEAIYGJL-VIWDMGCKSA-N 462.546 3.414 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(SC)c3)C2=O)cc1Cl 101168852 XZYRGENANYOOMO-MSOLQXFVSA-N 459.915 3.002 0 40 JGAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)Nc1ccccc1 169689346 TXMYXWWXHJQKGR-GQBRKJBISA-N 486.572 3.214 0 40 JGAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 222717606 XMAPUAZWHIUCHU-UHFFFAOYSA-N 466.559 3.484 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224699024 KITXHIDGIVEOHE-NRFANRHFSA-N 473.639 3.339 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225482816 DISKZAKSKCYBBS-UVUJQTEASA-N 453.583 3.050 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225533550 LZAYQJWLVYVHDM-QGZVFWFLSA-N 461.559 3.395 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230189 NAYVQKHVALSQQO-TZKYFUQOSA-N 478.545 3.318 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260720473 GWBJCRUBZKWDFW-OAQYLSRUSA-N 473.639 3.483 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260867836 AQODPASIAQZERK-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 260897700 KEOUMWDRZSZCCB-FQEVSTJZSA-N 496.585 3.464 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(=O)N1CCOCC1 408591669 IZLXCHDRUNYKQC-ZDUSSCGKSA-N 459.351 3.420 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)cc1OC 408614829 IPQGTOGJMHSVAC-UHFFFAOYSA-N 481.530 3.128 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCC2 408630899 XQZXPHJDHFUIJW-UHFFFAOYSA-N 450.582 3.435 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408673877 XXMJXOXCRZUNRB-GEQRKYNNSA-N 486.524 3.355 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(C)cc2)cc1 409055890 QHFUZIRKTMCIRV-RPBOFIJWSA-O 457.554 3.086 0 40 JGAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1C 409062205 PRORTQCVLCOHQX-GOSISDBHSA-N 467.595 3.097 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCO[C@H](c3cccc(Oc4ccc(C)cc4)n3)C2)CC1 585262162 YULRRCUMLSYAMK-QFIPXVFZSA-N 467.566 3.357 0 40 JGAB O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C2 604381818 PUACBVDRTSHFFB-HXUWFJFHSA-N 493.913 3.410 0 40 JGAB biogenic,in-vitro CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)CCn1ccnc1 643559495 LOOKTOGNROMKSH-QHCPKHFHSA-N 497.640 3.064 0 40 JGAB Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc21 882666 PASWSDUFQOMNHO-UHFFFAOYSA-N 482.591 3.032 0 40 JGAB COc1ccccc1OCc1n[nH]c(SCC(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)n1 984801 ZSICEKOCVGUMCL-UHFFFAOYSA-N 465.535 3.165 0 40 JGAB CS(=O)(=O)N1CCC(c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)CC1 2809400 ARJHELZAGABIHB-UHFFFAOYSA-N 470.983 3.458 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 6226233 HNTLASMDVDSBKJ-PRWBYUBPSA-N 484.961 3.166 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1 6600928 AIBLZEZGXTVYOA-UHFFFAOYSA-N 484.560 3.397 0 40 JGAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCCc2ccccn2)c1 8728592 LTQFDPKKAOCWBF-UHFFFAOYSA-N 453.520 3.016 0 40 JGAB COc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2c1 8759303 XZBHDQDPPUYLNX-CYBMUJFWSA-N 484.563 3.282 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 8915272 NFVRNPATCUDZBW-SFHVURJKSA-N 455.532 3.248 0 40 JGAB CCn1c(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)nnc1-c1cccs1 8922969 WPBIQLKXXDTCMO-JOCHJYFZSA-N 484.607 3.093 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Br)cc1F 9033998 DAACLAFXBIVWMI-VBKZILBWSA-N 493.285 3.404 0 40 JGAB biogenic COc1cc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)ccc1OC(F)F 9128387 SWYLBZQBTWQXAR-ONNFQVAWSA-N 466.412 3.089 0 40 JGAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4CCc3ccccc3)n(C)c2=O)c1 9210979 BENMKFNYILBNON-LJQANCHMSA-N 457.578 3.261 0 40 JGAB Cn1c(=O)c2c(nc3n(CCOC45CC6CC(CC(C6)C4)C5)c(-c4ccc(F)cc4)cn23)n(C)c1=O 9360362 YUBYICPUCGPTCK-UHFFFAOYSA-N 491.567 3.478 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 9469218 YZXQDQULLQGVKW-UHFFFAOYSA-N 473.595 3.349 0 40 JGAB C[C@@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc(S(C)(=O)=O)cc1 9498168 OHYXXMGGMQNJSS-CYBMUJFWSA-N 473.601 3.467 0 40 JGAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)NCC(=O)Nc1ccc(F)c(F)c1F 9508763 APRNNFSLNAWYLF-UHFFFAOYSA-N 455.849 3.389 0 40 JGAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)C1=O 9548619 QCRYSAJXSVAVBP-QFIPXVFZSA-N 498.421 3.438 0 40 JGAB O=C(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1 9601639 KEUACIVXBPBGNS-UHFFFAOYSA-N 456.537 3.133 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1OC 9712854 RENZWKBGSKPNJX-UHFFFAOYSA-N 464.609 3.181 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccnn2Cc2ccccc2)cc1 9820368 VBCBFEDCNURAOF-UHFFFAOYSA-N 454.552 3.173 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)c2)CC1 10213910 HBFKYWHQWITMML-OAQYLSRUSA-N 498.630 3.126 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CNc2cc(S(C)(=O)=O)ccc2C)cc1 11036707 YBVBRZHNTZRZAM-UHFFFAOYSA-N 495.601 3.430 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 11916037 FZWLKYWJASDHQB-UHFFFAOYSA-N 482.562 3.058 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)OCO2 12364697 ZBJVMHPZJDXQIZ-KRWDZBQOSA-N 450.900 3.063 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1 12540936 XGKJXCSNQABPDE-UHFFFAOYSA-N 454.533 3.182 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 12568792 AYIGGSKVQWSVFL-UHFFFAOYSA-N 478.530 3.006 0 40 JGAB CC(C)[C@H](NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc2c(c1)OCCCO2 12568845 JWMPFEBRQNQSLF-DEOSSOPVSA-N 473.533 3.257 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 12578175 ORWVYCZMKJULQW-OAQYLSRUSA-N 474.533 3.392 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 12598834 QCIHRKIWVAUPMF-IBDYFIJFSA-N 488.013 3.121 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 12686514 YOJHDIBZVMCGMH-RUZDIDTESA-N 465.575 3.480 0 40 JGAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c1C 12748588 YPMHFHAKDAITTH-KRWDZBQOSA-N 457.596 3.435 0 40 JGAB COc1ccc([C@@H]2CN3C(=O)CN(C[C@H]4CCCO4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12878736 LFOQQSLBZMDCSA-NUANOYTQSA-N 459.546 3.387 0 40 JGAB biogenic CCCCN(C(=O)CN(C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13041305 YMEUQHVPJOGAHI-UHFFFAOYSA-N 451.571 3.198 0 40 JGAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 14241931 PCLSRTRQTCHHNG-BTYSJIOQSA-N 499.567 3.365 0 40 JGAB CCOC(=O)C1=NO[C@H](Cc2c(Br)c(OC)c3c(c2Br)OCO3)C1 15085729 AWKJXNZNYFZJBO-SSDOTTSWSA-N 465.094 3.199 0 40 JGAB COc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)COc2cccc(C(F)(F)F)c2)n1 15106274 VNGBPGCEWXUCLC-UHFFFAOYSA-N 498.845 3.342 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 15133196 IOJAZGWGQNLXCE-HZPDHXFCSA-N 450.532 3.121 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCCC1 15153849 YJEVFQDLMHRVRU-UHFFFAOYSA-N 474.535 3.084 0 40 JGAB COC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@H]1C(C)(C)C(=O)OC 15276722 CNMXMBVWXRIWGK-GHMZBOCLSA-N 464.106 3.203 0 40 JGAB O=C(Nc1cccc(I)c1)c1ccc(=O)n(CCOc2ccccc2)n1 16925830 FOZMFKWKZXSVCT-UHFFFAOYSA-N 461.259 3.179 0 40 JGAB CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(OC)cc2)c(O)n1 17315964 QLTIXPAHTRLXSA-UHFFFAOYSA-N 475.548 3.153 0 40 JGAB O=C(Nc1ccc(I)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867540 VBICSNUXXUYNAE-UHFFFAOYSA-N 484.359 3.472 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20011324 QEIUPKZQQFUBMY-UHFFFAOYSA-N 488.537 3.363 0 40 JGAB O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1 20057836 NJKRCULFNFJUEQ-VWLOTQADSA-N 453.542 3.238 0 40 JGAB CN1CCc2c(c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3n[nH]c(N)c23)C1 20547789 ONMKCTDFJBCCIA-UHFFFAOYSA-N 453.594 3.440 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 21320706 IEIZYJNDCBIOJM-NFBKMPQASA-N 494.683 3.100 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C(N)=O)cc2)cc1 23223809 JJDQVDRDCCIBLO-QHCPKHFHSA-N 457.486 3.329 0 40 JGAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccccc4Br)C3=O)n2)c(OC)c1 23967724 SQDAWNFHPTVOPS-OAQYLSRUSA-N 487.310 3.484 0 40 JGAB COc1ccc([C@H](CNC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)N2CCCCC2)cc1 27667447 LBNBBSTWNSHEJS-XLIONFOSSA-N 460.600 3.395 0 40 JGAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2N)cc1OC 32957524 NKZOCXHCTGBGGJ-UHFFFAOYSA-N 451.911 3.123 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1cc(Cl)ccc1C 35374152 MTYXJWVDRBYPMK-UHFFFAOYSA-N 483.931 3.476 0 40 JGAB O=C1C[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)CN1CCc1c[nH]c2ccc(F)cc12 35558776 DBAXWSXQPMRVKO-GOSISDBHSA-N 452.505 3.186 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 35804987 VUIFWAPGQXOTCO-VVEDBRRQSA-N 492.535 3.344 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1nc(C)c(Br)c1C 40152580 XQQPHNFLOHQIJW-UHFFFAOYSA-N 458.154 3.088 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)c(OC)c1 57490331 NITNSSVEWBTCEC-UHFFFAOYSA-N 455.467 3.009 0 40 JGAB COc1ccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)c(OC)c1 67208366 SUCUVOGITOYRJM-UHFFFAOYSA-N 455.474 3.367 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc(OC)c1OC 67217853 RKZIWGZPSNVYNU-UHFFFAOYSA-N 481.530 3.187 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c1 67218105 DPIYSWFTDQOZMD-UHFFFAOYSA-N 468.922 3.464 0 40 JGAB O=C(c1cnc2ccc(F)cc2c1N1CC(=O)N(CCc2ccccc2)C(=O)C1)N1CCCCC1 67288188 BBHUNSYAJZSPTK-UHFFFAOYSA-N 474.536 3.418 0 40 JGAB COc1ccccc1-c1ccc(=O)n(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)n1 95478224 RXBSFAZANVKWPD-UHFFFAOYSA-N 453.926 3.083 0 40 JGAB Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 100798019 BMWNCWWOEBAAQB-AMNWMZGRSA-N 492.664 3.273 0 40 JGAB biogenic C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CCC[C@H]1C 108870683 CSKRJGSYGDPELI-VCBZYWHSSA-N 455.532 3.162 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222401474 RCTCVDCXTMHZTQ-NRFANRHFSA-N 479.602 3.354 0 40 JGAB C[C@H](C(=O)NCc1nc(-c2ccccc2Cl)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222653700 QFLSZOPEFAWVGE-LLVKDONJSA-N 470.885 3.139 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)c1 223176502 BQPNTGPGIAEXIC-INIZCTEOSA-N 450.557 3.134 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224001179 LZKOTWQKZBQCJX-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224299978 KDJNLLPRXIFTOG-MRXNPFEDSA-N 499.555 3.059 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3)Oc3cc(C)ccc32)cc1 224519094 OCHSIKOXDFKCRQ-VWLOTQADSA-N 496.585 3.464 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)ccc21 225084644 UUAGUIRTFBPUEP-UHFFFAOYSA-N 484.397 3.250 0 40 JGAB COc1cccc(-c2noc(CNC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)n2)c1 225086651 LDFMNSOEABAVLN-UHFFFAOYSA-N 472.567 3.225 0 40 JGAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(OC)c(OC)c1 225580818 LEUMAJWBCHBBLW-OAHLLOKOSA-N 462.553 3.237 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@H]3COc4ccccc4O3)o2)cc1 248109528 QDDFDXZLOZWCEK-MGPUTAFESA-N 484.534 3.398 0 40 JGAB O=C(c1cccc(Cn2ccnc2)c1)N1CCOC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 257204163 ATHOIZDNUFLAQU-XMMPIXPASA-N 466.925 3.453 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)cc1NCc1ccncc1 257208413 BMBHGYAYFKLVNW-MHZLTWQESA-N 473.577 3.360 0 40 JGAB O=C(Cc1cccnc1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257234308 GSYJXYDDNKTPQF-UHFFFAOYSA-N 471.985 3.214 0 40 JGAB C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(F)c(F)cc2OCC(=O)O)C1 257254632 KEBDMWLIPRIKEL-MIZPHKNDSA-N 467.440 3.417 0 40 JGAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccc(F)cc2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257302795 SELHHKANAIKKAM-LWSSLDFYSA-N 471.573 3.422 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)Cn2ccnc2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257338344 YWYRIRPGDWNQNG-HTDNTCHWSA-N 488.510 3.100 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)cc1 408592838 MBTXUHOKVHIYED-QFIPXVFZSA-N 455.624 3.361 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2cccc(Cl)c2)cc1 408621498 NGKFBUGDSYGZBK-UHFFFAOYSA-N 460.987 3.242 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 408626012 KFIWRXAXTDEECW-KRWDZBQOSA-N 459.568 3.115 0 40 JGAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(OC)cc1OC)N1C(=O)c2ccccc2C1=O 408654243 BAYNFQFMVZVXJT-IBGZPJMESA-N 454.479 3.041 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1 408657654 HGEZEWQPNLNWRL-RVHYNSKXSA-N 450.491 3.416 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1 408658751 IPLZQCXBLURNJH-AECOYVPUSA-N 460.486 3.386 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC(C)=O 409174089 LFOIHWCSXQROBB-AWQFTUOYSA-N 484.486 3.414 0 40 JGAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1Br 409201678 NKACXHUZPQKCMT-VIZOYTHASA-N 486.340 3.236 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 409207668 ZZQIEIYWMSCWSE-UHFFFAOYSA-N 466.003 3.144 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2c(C)nn(C)c2C)Cc2ccccc21 643555302 ZCLAPYQWWQXJRH-UHFFFAOYSA-N 483.657 3.092 0 40 JGAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)c2ccnn2C)Cc2ccccc21 643579768 JQMBBHLCZVFUBI-UHFFFAOYSA-N 460.582 3.106 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1 1372748 OMNYGLCGUCIYMW-UHFFFAOYSA-N 458.478 3.248 0 40 JGAB COc1ccc(NC(=O)CNC(=O)c2ccc(C)s2)cc1NS(=O)(=O)c1ccc(F)cc1 3324688 KARNHDQUMRGOSD-UHFFFAOYSA-N 477.539 3.374 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 3406521 LVKQZVBQWQRVPU-MHZLTWQESA-N 471.513 3.458 0 40 JGAB CCCCN(C(=O)CSc1nnc(Nc2ccccc2)s1)c1c(N)n(CCC)c(=O)[nH]c1=O 3431665 YFUMIQDQWPCWNC-UHFFFAOYSA-N 489.627 3.049 0 40 JGAB Cc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 3481604 JTLRKFCKXJVOKG-UHFFFAOYSA-N 464.971 3.296 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccccc3N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)CC2=O)c1 8715690 VRQCBCQROLIZFZ-VWLKPLNNSA-N 458.514 3.489 0 40 JGAB CN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O 8790102 SFNHXPDYDKJQJD-IBGZPJMESA-N 456.424 3.309 0 40 JGAB biogenic C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 8862350 MRAILTBBXRBGIO-VOIUYBSRSA-N 450.543 3.111 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 9011178 RJDWIHSOIVXNAI-AWEZNQCLSA-N 475.457 3.218 0 40 JGAB C[C@@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N[C@H]3CCCc4ccccc43)c2)CCS(=O)(=O)C1 9125778 AYJGAOGBAONQMS-SIKLNZKXSA-N 497.038 3.003 0 40 JGAB NC(=O)c1nn(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c(=O)c2ccccc12 9376430 URIXKZWMDAWURK-UHFFFAOYSA-N 459.531 3.136 0 40 JGAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC[C@@H]2CCCO2)cc1 9491047 SOXGIBOLZDEWNB-IBGZPJMESA-N 480.970 3.171 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2)c(=O)n(-c2ccccc2)n1C 9495542 JRAUFQWKSNQRGY-LEWJYISDSA-N 474.517 3.342 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9592796 USCCAMTVDZASAI-UHFFFAOYSA-N 490.585 3.136 0 40 JGAB COc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9638778 VIWCRMSCPAKDBS-QHCPKHFHSA-N 494.635 3.022 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 9691070 ACVDEAYOVHZRKL-LVXARBLLSA-N 472.501 3.433 0 40 JGAB Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12 9691912 BVAQGMCKYUOIKX-UHFFFAOYSA-N 469.497 3.473 0 40 JGAB COc1ccc2nc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1 9707929 NSWAMFRPYOCACY-UHFFFAOYSA-N 465.572 3.203 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc1=O)CCC2 9746188 QTBFQYSKHVCFCL-UHFFFAOYSA-N 456.612 3.397 0 40 JGAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)n2)cc1 9781205 ZVWFBXFVPOBMDC-UHFFFAOYSA-N 493.572 3.355 0 40 JGAB COc1cccc(NC(=O)c2cnc(SCC(=O)Nc3nc4ccccc4s3)n(C)c2=O)c1 9828831 LKGNYXZTMAFNHT-UHFFFAOYSA-N 481.559 3.382 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10216050 ZMOQTQQMPQDXGJ-FQEVSTJZSA-N 483.590 3.144 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC1=C(C(=O)OCC)[C@H](c2ccco2)NC(=O)N1 10219962 OGRHGPDCXCBDIS-NRFANRHFSA-N 494.470 3.219 0 40 JGAB CCCn1c(=O)n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)c2c1nc(C)n2CCOC 10884243 JSKYECCKFVDGAG-UHFFFAOYSA-N 491.548 3.156 0 40 JGAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1)C(=O)NC(=O)NC1CC1 12344192 POYIWVLCYIFUAK-CQSZACIVSA-N 494.568 3.323 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1cc(C)on1 12491276 KPVRXVKFPGDBCT-HSZRJFAPSA-N 488.585 3.231 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 12800536 DBTAFGKHGHEGOM-INIZCTEOSA-N 455.319 3.031 0 40 JGAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12858015 YOOQJURVNZQHOV-UHFFFAOYSA-N 481.618 3.229 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)cc1 13133940 HJSMVAMGLHPJSH-UHFFFAOYSA-N 463.560 3.372 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13508410 QETBNQYKCRSOHE-VWLOTQADSA-N 475.549 3.487 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956379 KNLKMXVLLPWJML-UHFFFAOYSA-N 463.564 3.324 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCCO2 14200802 FNGAHPQROUOVER-SQJMNOBHSA-N 490.560 3.306 0 40 JGAB COC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(OC)c1 14726981 HUBQRERFJFPHRE-UHFFFAOYSA-N 453.900 3.139 0 40 JGAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(CN2CCOCC2)cc1 16401469 LFAJWJMFJPLQPC-UHFFFAOYSA-N 464.385 3.173 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCC2 16689474 PBFGCAKLTNZWTM-LBPRGKRZSA-N 458.565 3.244 0 40 JGAB Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 16741888 YCFSMQWQWPFLPB-GDBMZVCRSA-N 476.620 3.116 0 40 JGAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1 18127713 DHUTZRDGQUSZEE-UHFFFAOYSA-N 494.621 3.016 0 40 JGAB CCOC(=O)c1cc(C)n(CC(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCCC3)c2)c1C 19201970 HLIMEJSOOUXQLU-UHFFFAOYSA-N 491.610 3.494 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 19833595 SUAUTOHHKABDNU-PRWBYUBPSA-N 484.961 3.079 0 40 JGAB COc1cccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)[C@@H]2CCS(=O)(=O)C2)c1 20727464 PCPHJYKBBIZZAW-LJQANCHMSA-N 459.589 3.343 0 40 JGAB COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 20758657 LVIRZOOCUHJQQF-APSVEGKFSA-N 492.535 3.344 0 40 JGAB biogenic COc1ccc(C)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22801274 VDRBIOQDABOABP-UHFFFAOYSA-N 464.488 3.217 0 40 JGAB CCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1 22909207 HSHRRQUYZBFQDS-UHFFFAOYSA-N 470.639 3.138 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1F 26363047 JOXVMODANMWARR-QGZVFWFLSA-N 459.543 3.300 0 40 JGAB COC(=O)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 30208872 FBYVYHBMDMPMIM-UHFFFAOYSA-N 470.591 3.021 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCOCC4)sc32)cc1 32615604 HWVGCJMSMWMCNP-UHFFFAOYSA-N 467.576 3.365 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc4cc(C)nn4c3C)CC2)cc1 32900210 KADVJXUCOGRECQ-MRXNPFEDSA-N 455.584 3.006 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)c(OC)c1 32943425 VHGRPRMPNCCUOH-MRXNPFEDSA-N 491.562 3.315 0 40 JGAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 33040275 PZTMLIOENAZDNR-FQEVSTJZSA-N 481.593 3.426 0 40 JGAB COc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)NC2=O)cc1 35432440 SUGGFPLQHBZXCD-UHFFFAOYSA-N 455.580 3.093 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5cc(OC)cc(OC)c5)no4)ccc3c2=O)cc1 38655343 BBONFITYGLXWFO-UHFFFAOYSA-N 486.484 3.481 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(CCc3cccs3)c(=O)c3ccccc31)CCO2 57473299 DJHFVFGTJMHUTJ-UHFFFAOYSA-N 461.543 3.201 0 40 JGAB Cc1cc(F)ccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 57504433 LCHXJGBEFCNZLL-UHFFFAOYSA-N 462.416 3.438 0 40 JGAB CN(Cc1nccn1CC(F)(F)F)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 60376527 CDKQRIHWPZDHPN-LBPRGKRZSA-N 459.266 3.219 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCn1c(C(F)(F)F)nc3ccccc31)C=C2 96231722 JELWOPQIARCDIA-UHFFFAOYSA-N 488.466 3.244 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 100078489 GPRZUDZLBAQJKJ-RDJZCZTQSA-N 476.714 3.400 0 40 JGAB COCCCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 103065941 PGGFLRNRTDTATD-WOCWXWTJSA-N 487.622 3.253 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 138544514 KZQXZSMFYGOIDA-GOSISDBHSA-N 468.506 3.187 0 40 JGAB O=C(O)[C@H]1[C@H]2C(=O)Oc3ccc(Br)cc3[C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@H]3[C@@H]2C[C@@H]41 169693197 ZMJMJBZJCZCMAU-PUFKSUPTSA-N 480.361 3.307 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O)N1CCOCC1 214307679 SAEIUYKNANGEGH-LTGZKZEYSA-N 468.531 3.040 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222479904 KAQZXQMMANCFHO-LJQANCHMSA-N 459.612 3.048 0 40 JGAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1C 223772026 MIEWPUDYGJPRLA-INIZCTEOSA-N 460.581 3.461 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Br)cc1 223858751 RYIDCWASOXSIKL-UHFFFAOYSA-N 467.370 3.372 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223890807 QZKXOLNRNWGZEQ-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224985028 QIFUTIMFWFVRHP-VQTJNVASSA-N 459.612 3.093 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225274940 UPJGYJADDFTGRB-JOCHJYFZSA-N 477.602 3.088 0 40 JGAB COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(OC)c1OC 226077314 YAGJOMKJNYWBFR-KRWDZBQOSA-N 497.013 3.425 0 40 JGAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc5nc(C)[nH]c5c4)C[C@H]23)cc1 257211081 BXLKJPKQWMQOKR-TZBSWOFLSA-N 461.566 3.155 0 40 JGAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257342759 ZQAULVRPJYFOEA-CVDCTZTESA-N 489.016 3.158 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260890209 CWBYPRGXUFGNSD-SFTDATJTSA-N 473.639 3.401 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408602171 IBWWMXMKISAGQP-UHFFFAOYSA-N 470.547 3.208 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1 408650999 CQIILQUYZQSQCX-IBGZPJMESA-N 452.507 3.405 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@@H]1c1ccco1 408729755 CKZUCQKPTGEKSD-VLOXRPPESA-N 460.511 3.359 0 40 JGAB Cc1cccc2c1N(C(=O)COc1ccccc1)CCCN(C(C)C)CCN(C(=O)CN(C)C)C2 643567313 YLPSKOYKMHMXQC-UHFFFAOYSA-N 480.653 3.411 0 40 JGAB COCC(=O)N1CCNC(=O)c2cccc(c2)Cc2cc(-c3c(C)noc3C)ccc2OCC1 643581641 NFGJWZGMCJEGGA-UHFFFAOYSA-N 463.534 3.146 0 40 JGAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCC[C@H]3CCCN(C)C3)ccc21 643583781 LKMCLBSXHSZAKS-OAQYLSRUSA-N 458.647 3.181 0 40 JGAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1)CC2=O 958317670 BOIXIDZXNUBQFH-DQEYMECFSA-N 491.632 3.255 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2N3C(=O)c4c(ccc(OC)c4OC)[C@H]3SC2(C)C)cc1 2112910 QMTJKXRSGBLKIR-NZQKXSOJSA-N 456.564 3.420 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cccc(C(F)(F)F)c2)cc1 3207505 GRSBVVOVMQFEHQ-UHFFFAOYSA-N 472.485 3.323 0 40 JGAB COC(=O)CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 3313746 JULLICIHWVGEEO-UHFFFAOYSA-N 455.927 3.450 0 40 JGAB COCCCNC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1 3368201 UXNKFSHCLCHLRQ-UHFFFAOYSA-N 451.317 3.242 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccco1 3410427 XKDLFVUXBJHKSM-UHFFFAOYSA-N 480.546 3.117 0 40 JGAB COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 3428311 HUGNVFSDPCHPKX-NTEUORMPSA-N 465.369 3.216 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C(Sc3ccc(C)cc3)=C(N3CCOCC3)C2=O)cc1 6162677 DSDXISQZGCTGMG-UHFFFAOYSA-N 452.532 3.381 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H]1CCOC1=O 6270663 QWKNMTHSONBRGC-INIZCTEOSA-N 484.324 3.121 0 40 JGAB COC(=O)[C@H](C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc(Cl)cc2nc1O 8653478 AVPUTFDJZWJUFA-AWEZNQCLSA-N 478.686 3.216 0 40 JGAB O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccccc1 8687219 JOTFAQASMRKXPS-UHFFFAOYSA-N 475.520 3.261 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccccc2)N2N=Cc4ccccc4[C@@H]32)cc1 9013796 IEBMDBGXQFLYAN-NDBXHCKUSA-N 478.508 3.407 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9090099 GWKAIQCXKRFEEJ-SFHVURJKSA-N 459.550 3.326 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)C1=NN(c2ccccc2)C(=O)CC1 9284103 IHJIPYWFBOAXNH-UHFFFAOYSA-N 470.485 3.467 0 40 JGAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nncs1 9303433 VLKWGGOLUAUZEH-UHFFFAOYSA-N 472.383 3.368 0 40 JGAB CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)c1 9346054 MZPPKSYYTXJREO-VHXPQNKSSA-N 472.636 3.032 0 40 JGAB CCS(=O)(=O)Nc1cccc(S(=O)(=O)Nc2cc(C)ccc2I)c1 9491285 WHZRXAUMIGHZEF-UHFFFAOYSA-N 480.349 3.162 0 40 JGAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1 9491950 UUIIBSUSOSGLFG-SFHVURJKSA-N 475.611 3.337 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 9525945 PXDUJJSUUBYVDP-MRXNPFEDSA-N 488.924 3.450 0 40 JGAB COc1ccc(N2C[C@@H](NC(=O)N3CCc4cc(OC)c(OC)cc4[C@@H]3C)CC2=O)cc1OC 9568862 GISIKEDZLBOGII-RDJZCZTQSA-N 469.538 3.155 0 40 JGAB Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1Cc1ccc2c(c1)OCO2 9579015 CZDXQODWJUOJSF-KRWDZBQOSA-N 455.540 3.022 0 40 JGAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 9683414 IGNRYTBYTGALEC-CRYYWNKWSA-N 493.560 3.180 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)cc1 9716274 HCXNARALTIPQIX-KRWDZBQOSA-N 475.501 3.248 0 40 JGAB Cc1ccc(C)c(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 9871580 OTSLEODSLRDOTP-UHFFFAOYSA-N 484.556 3.396 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 10111135 NQFUSPXFOQHOOI-UHFFFAOYSA-N 489.638 3.281 0 40 JGAB Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 11867574 XBPODIBQTQBLLU-GOSISDBHSA-N 454.866 3.296 0 40 JGAB biogenic COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 12352107 ISSPIFCAVRZHBB-UHFFFAOYSA-N 482.400 3.100 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1 12492626 FFGKMQUNQAAKHA-UHFFFAOYSA-N 480.955 3.376 0 40 JGAB COc1ccccc1NC(=O)N(CCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 12709001 JYMYRRIMSIEFBK-UHFFFAOYSA-N 454.527 3.150 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1c(F)cccc1Cl 12756019 QKOVIUGDOGGMIC-SOFGYWHQSA-N 454.907 3.161 0 40 JGAB C[C@]1(c2ccc(Br)cc2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O 12799246 BOUXQOQZMJTXGL-HSZRJFAPSA-N 491.430 3.288 0 40 JGAB CN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccccc1 13037903 VRUDAMTYFAFMAY-UHFFFAOYSA-N 475.920 3.328 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)C)CC2 13086011 MTPFBIAXJXXNRS-QHCPKHFHSA-N 450.491 3.404 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O 13128310 XKLOLYIECIOCGD-OAQYLSRUSA-N 463.412 3.272 0 40 JGAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)c1 13506936 GSIABZXQBZGIDZ-DEOSSOPVSA-N 476.533 3.246 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CC[C@@H]1NC(=O)NC1=O 14118900 AHFNSQXLBPHHIM-IBGZPJMESA-N 451.914 3.139 0 40 JGAB COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(Cl)c1OCC(N)=O 14775409 AOVLKDAXJUIBOT-UHFFFAOYSA-N 471.863 3.194 0 40 JGAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCCO4)ccc2N1 18707580 MQFADSFLKYFOSN-UHFFFAOYSA-N 479.514 3.396 0 40 JGAB Cc1ccc(O[C@H](C)C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 21884406 PAXRFJKASJQWTE-GOSISDBHSA-N 475.574 3.243 0 40 JGAB CCOc1ccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 22526913 LVYGESUVICMBHX-NRFANRHFSA-N 482.986 3.023 0 40 JGAB COc1ccc([C@H](CNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCCC2)cc1 23818797 JCHLPXMCMACVFI-QHCPKHFHSA-N 466.582 3.088 0 40 JGAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23936122 COFQKFOZXZIPFY-SANMLTNESA-N 490.516 3.237 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCOc2cccc3c2OC(C)(C)C3)c1 24450073 QSNMJSAAKAXQJW-UHFFFAOYSA-N 487.622 3.059 0 40 JGAB Cn1cc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 26059924 MAHNKZCFYJVJMT-UHFFFAOYSA-N 460.534 3.283 0 40 JGAB C[C@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)N1CCCc2ccccc21 26414519 KGXLCSBRMBPFOY-PKOBYXMFSA-N 474.554 3.138 0 40 JGAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCC5)CC2)c1 26554910 LMYSXUNEIUCVNX-UHFFFAOYSA-N 487.603 3.042 0 40 JGAB COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 28809341 QZPPJZYEXWKUEI-UHFFFAOYSA-N 450.822 3.062 0 40 JGAB COc1cccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 30898483 PXXDIGIJQWMNCY-UHFFFAOYSA-N 485.540 3.209 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640110 ZMDNNQLSNKSNGH-PMACEKPBSA-N 471.604 3.220 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3nc(-c4ccccc4)oc3C)CC2)cc1 32905167 RIIARISPIDNZSC-UHFFFAOYSA-N 469.563 3.171 0 40 JGAB O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccccc1OC(F)F)NC(=O)N[C@H]2c1ccccc1OC(F)F 34858484 IMYDVEJDTUXJIH-KBPBESRZSA-N 496.373 3.177 0 40 JGAB C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3C(=O)C[C@H](C(=O)O)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)[C@]12C 36612003 WXUSZELTMZPETG-WCDYVBECSA-N 450.528 3.270 0 40 JGAB COc1cc(C(=O)NCc2cc(=O)n3nc(-c4ccccc4C)sc3n2)cc(OC)c1OC 41078115 CAHSCYINFSXSTQ-UHFFFAOYSA-N 466.519 3.082 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44871883 BVOFVVCHXUKQCI-KRWDZBQOSA-N 480.030 3.415 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 44901453 SAZNSWZDTAJINZ-LJQANCHMSA-N 460.596 3.129 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 57414427 IGGQTEUEHHZWPQ-HSZRJFAPSA-N 452.530 3.127 0 40 JGAB O=C(NCCC(=O)N1CCc2sccc2C1)NCc1cccc(NC(=O)c2ccccn2)c1 58438542 ZPRUPWHZLNCRFR-UHFFFAOYSA-N 463.563 3.170 0 40 JGAB COc1ccc2nc(N3CC(C(=O)Nc4nc5ccc(S(C)(=O)=O)cc5s4)C3)sc2c1 62023125 BPWPUXUYXYMJLM-UHFFFAOYSA-N 474.589 3.393 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)c(OC)c1 67218324 LRLNVHFTPXXMIT-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB O=C1CN(c2nc3c(-c4ccccc4)nnn3c3ccccc23)CC(=O)N1CCc1ccccc1 67263371 RKGKCHAVRCEXIE-UHFFFAOYSA-N 462.513 3.362 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c(OC)c1 67673736 GADDNOJVIXBLED-UHFFFAOYSA-N 473.457 3.148 0 40 JGAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2 97654839 KPGCPMDKIOLSEI-SFQUDFHCSA-N 495.398 3.435 0 40 JGAB CSCC[C@@H](C(=O)OCC(=O)c1ccc(C)c(C)c1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220550 PUENTIOGXWXVIK-UELNVNDJSA-N 467.587 3.204 0 40 JGAB O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)sc2c1CCCC2 102329410 QNIOXNSYJPDZRM-SAKMYQHLSA-N 451.548 3.413 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222624877 JHEWNUZPAKBVOL-FQEVSTJZSA-N 481.565 3.063 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC 223190057 FOSOKPSLTSHOGT-UHFFFAOYSA-N 489.594 3.026 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O 223592564 CVWYIAHYQMQFOB-UHFFFAOYSA-N 462.955 3.463 0 40 JGAB COc1ccccc1OCCNC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224015080 SYMHAPROORTUIQ-ZDUSSCGKSA-N 461.367 3.352 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224069875 RPHZXODQVDXXPL-INIZCTEOSA-N 481.565 3.063 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224384794 RJGBOMQZTIQBOZ-OAQYLSRUSA-N 453.514 3.145 0 40 JGAB O=C(COc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224390585 WPGDDAIWIYRRTH-UHFFFAOYSA-N 452.960 3.089 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1ccco1)c1ccccc1 224432637 ASIXTOMUUINBID-LYBHJNIJSA-N 482.558 3.036 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224760565 FMUOTUPTUMEOBU-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCCc1ccc(OC)c(OC)c1 225210004 MQSJFEUVBGEVTJ-UHFFFAOYSA-N 479.624 3.026 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)c2cccc(C(=O)O)c2)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257224802 FDKBMXRZMLSTSJ-NGSHPTGOSA-N 496.510 3.474 0 40 JGAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(OC(F)F)cc1)C2 257321923 WDWCTIPAHWQFQO-GZGNHOFSSA-N 472.536 3.110 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 408592356 LFYVGEUJDPIDCF-UHFFFAOYSA-N 466.987 3.307 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)sc2c1CCC2 408615762 RVECIZFMFCHAHG-UHFFFAOYSA-N 456.973 3.390 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccc(C(F)(F)F)c1 408623577 YDHMFSJLEVFNOX-RMKNXTFCSA-N 481.540 3.329 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 409122242 ZJGXYUKVFAVBHS-CQSZACIVSA-N 467.975 3.282 0 40 JGAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409347997 ODAIZXJBZZXYCY-VXLYETTFSA-N 458.492 3.396 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cc(C)cn1 585280709 RSLPZYWEIWOITE-SVBPBHIXSA-N 499.583 3.185 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccncn3)Cc3ccccc31)N2Cc1cccnc1 2037946947 WHCCJLHYWIVSNK-RPWUZVMVSA-N 470.577 3.304 0 40 JGAB COC(=O)c1sc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(C(=O)OC)c1C 2083470 PBBKPIGQLYEFME-UHFFFAOYSA-N 472.519 3.425 0 40 JGAB CC(C)OCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCC(N)=O)cc1 2401824 XOPMOKHKQBCTHF-JOCHJYFZSA-N 450.491 3.017 0 40 JGAB COc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc1OC 2409352 DKXBFENOFNXJOT-FCQUAONHSA-N 496.548 3.300 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2N)c1 3274865 TYRTYOQPNDWHFR-UHFFFAOYSA-N 495.030 3.074 0 40 JGAB CCCCCn1c(CNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)nc2ccccc21 4147366 XPBUROMIJTVLJO-DLBZZEGUSA-N 473.570 3.239 0 40 JGAB biogenic O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCCc1ccccc1 8595146 QLUQFBXDPLORTL-SANMLTNESA-N 475.545 3.464 0 40 JGAB COc1ccc(-c2c(C)oc3cc(OC[C@H](O)CN4CCC(C(=O)O)CC4)ccc3c2=O)cc1 8718252 DVKJBJZBRYOXLO-LJQANCHMSA-N 467.518 3.313 0 40 JGAB COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 8834606 YJDSFJLBKGDJPK-UHFFFAOYSA-N 468.487 3.184 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 9011179 RJDWIHSOIVXNAI-CQSZACIVSA-N 475.457 3.218 0 40 JGAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1 9190082 GMDVNDAHZBLSOS-HXUWFJFHSA-N 482.562 3.162 0 40 JGAB Cc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)n2)o1 9255591 WCYAWUMSZYAMAN-UHFFFAOYSA-N 451.501 3.124 0 40 JGAB COc1ccc(Cn2c(C)cn3c4c(=O)n(C/C=C/c5ccccc5)c(=O)n(C)c4nc23)cc1 9296992 ZQRWFHDWHWCFLF-JXMROGBWSA-N 455.518 3.228 0 40 JGAB CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(=O)OCC)C2 9347597 DKPMQZXBXNMMQM-UHFFFAOYSA-N 499.545 3.345 0 40 JGAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9377360 OPOBCILZBHEEPA-UHFFFAOYSA-N 496.614 3.347 0 40 JGAB COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 9470863 LAENADKLNWEAFN-QFIPXVFZSA-N 465.575 3.419 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc5c(c4)OCCCO5)C3=O)ccc2c1 9514959 YWBMVATTXDYHLJ-SANMLTNESA-N 475.501 3.415 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1 9644245 HQXFORPZLAUNOE-UHFFFAOYSA-N 481.530 3.235 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)CCCC2 9761695 KKISPZAJDJCGLJ-UHFFFAOYSA-N 468.531 3.364 0 40 JGAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)[C@@H](c3ccco3)C2)cc1 9863266 DBORYMMAJXOEET-PKOBYXMFSA-N 452.540 3.224 0 40 JGAB COc1ccc(CNC(=O)COC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1 9884132 KBUQDWBSZGRCKJ-UHFFFAOYSA-N 496.491 3.334 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(C)cc1 9969293 NZQWSONHJOZQOD-LJQANCHMSA-N 466.918 3.433 0 40 JGAB CCn1c(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21 10054572 BUXKYCFUJSOVIV-KRWDZBQOSA-N 458.609 3.070 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1 11916574 BIILFSWMRKFTEO-MRXNPFEDSA-N 470.526 3.187 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996897 IHHLHFAORVQZJM-IBGZPJMESA-N 453.520 3.373 0 40 JGAB CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccc(F)cc2s1 12140924 PCSVEDMCKZXUSF-UHFFFAOYSA-N 464.588 3.284 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1-c1ccccc1 12507687 TYCSVBKXVOQVPZ-UHFFFAOYSA-N 456.593 3.049 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCc3nnc4n3CCCCC4)cc2)ccc1F 12507845 BLZYNRWCBKTAPZ-UHFFFAOYSA-N 471.558 3.225 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccc(Cl)cc1 12692155 FVOSNOOPTMQFBX-FQEVSTJZSA-N 472.881 3.139 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CC[C@H]2CCCC[C@H]2C1 12692470 ISZYXDQGYHVINQ-QUCCMNQESA-N 462.612 3.287 0 40 JGAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 12761243 YNEJYMCNIXCLKF-OAHLLOKOSA-N 457.558 3.332 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3ccco3)N(C)C)ccc2Cl)C1 12784678 VXPAFVRYQWSTSR-MAUKXSAKSA-N 453.992 3.386 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1nc(C(F)(F)F)nc2ccccc12 12812894 WHKYQNQCJSFTPZ-AWEZNQCLSA-N 453.490 3.458 0 40 JGAB CCCc1noc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OCC)n1 12898198 FGBFPIBYSSLYCF-UHFFFAOYSA-N 450.561 3.167 0 40 JGAB COc1cccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 13040232 STCBMMSPWZKTHG-UHFFFAOYSA-N 451.976 3.204 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508345 YPXGVACSJLXPPG-HSZRJFAPSA-N 465.485 3.009 0 40 JGAB CC1(C)Cc2c(sc3c2c2nc(-c4cccnc4)nn2c(=O)n3CC(=O)N2CCCCC2)CO1 13723206 WRPXSDGHTUNOOY-UHFFFAOYSA-N 478.578 3.032 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCc3nnc4n3CCCCC4)ccc2Cl)C1 14245218 QUOIMLGFKUCTJP-OAHLLOKOSA-N 466.007 3.009 0 40 JGAB O=C(Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1)NC1CCCCC1 15882695 CJGRSESZCPQOEL-UHFFFAOYSA-N 460.629 3.433 0 40 JGAB CCOc1c(I)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC 19811943 SYFLCCQTFVJOKF-UHFFFAOYSA-N 484.294 3.353 0 40 JGAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 21786311 JKZMRGNPGRKDHF-SFHVURJKSA-N 472.494 3.081 0 40 JGAB Cc1ccc2nc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)cc(=O)n2c1 23274632 YIXRHMFFWGTSNJ-UHFFFAOYSA-N 453.454 3.156 0 40 JGAB O=C(COc1ccccc1Cc1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23819788 GEFPDEORVJUXFI-UHFFFAOYSA-N 474.586 3.070 0 40 JGAB CCc1c(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cnn1-c1ccc(OC)nn1 24486105 WUHCXQUDJNRBQN-UHFFFAOYSA-N 487.358 3.015 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cc(C)ccc2C)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640228 QKHVNATXISZHEQ-MJGOQNOKSA-N 459.593 3.026 0 40 JGAB O=C(N[C@H]1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 32802510 BDMJYRDCERDSJC-IBGZPJMESA-N 469.485 3.289 0 40 JGAB c1ccc(C(c2ccccc2)n2nnnc2[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1 33431768 YPJILMYJTSJMAY-RUZDIDTESA-N 455.518 3.461 0 40 JGAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ccccc3OC)CC1)cn2CCC(=O)O 36359702 NUWFTMAZXQHGLY-DEOSSOPVSA-N 467.522 3.081 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)n1 36385396 VXUDCYCFYKNKIL-QHCPKHFHSA-N 454.621 3.106 0 40 JGAB Cc1c(C(=O)N[C@H](C(=O)N2CCOCC2)c2ccccc2)cnn1-c1ccc(Br)cc1 40148974 YNZJTTRNBRLPBY-NRFANRHFSA-N 483.366 3.273 0 40 JGAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(OC)cc3)c2)c2c(c1=O)CCCC2 46027868 YWBQJOWJBOBQIL-UHFFFAOYSA-N 483.590 3.305 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccc(Cl)cc1Cl 57341863 VTNUFQAHYNDYJD-UHFFFAOYSA-N 472.394 3.051 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1 67236476 SJKKNUWZGQYTMW-UHFFFAOYSA-N 452.492 3.192 0 40 JGAB COc1ccc(C)cc1NC(=O)CN1C(=O)N[C@@H](c2ccc(SC)cc2)C2=C1COC2=O 67288992 IGXGZJNNFCEQHK-NRFANRHFSA-N 453.520 3.241 0 40 JGAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1 138952747 KDVFHGADRZPLHX-HXUWFJFHSA-N 487.512 3.463 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1O 205910109 UVONXPPCANJXGA-NTEUORMPSA-N 455.330 3.212 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222903418 IFTQBDOWONFFTI-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1CCN1CCOCC1 223126289 GBONWWIYWWUHIN-IAGOWNOFSA-N 453.431 3.210 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1nnc(-c3ccc(Cl)cc3)s1)CN2S(C)(=O)=O 224015576 LLRPUOABXYPDRH-INIZCTEOSA-N 464.956 3.333 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224106885 SNRJIULUFJXNHO-NRFANRHFSA-N 459.612 3.013 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 224760632 NCJAUMRRYCHOFH-UHFFFAOYSA-N 470.975 3.228 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225581279 AMULFESVIOSMDQ-INIZCTEOSA-N 483.993 3.187 0 40 JGAB CN1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cncc4ccccc34)C2)C1 257300320 RTVGJGHUXCOOPK-FIPFOOKPSA-N 459.590 3.196 0 40 JGAB C[C@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21 408565815 ATSUQLMDNGIFMO-KRWDZBQOSA-N 463.509 3.190 0 40 JGAB O=C1[C@H]2[C@H](C(=O)N1CCCN1CCOCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408655814 LRENUQGTGIUTPJ-AGYDLCDTSA-N 471.384 3.302 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408669320 VVDRXXITOXZWSY-VATUJKLESA-N 460.530 3.119 0 40 JGAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC 409128732 GPKQTLFAPPBESA-OVCLIPMQSA-N 474.329 3.082 0 40 JGAB O=C1CCCCN1CCCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1 585280263 LIZVBBYINMXJOZ-HHHXNRCGSA-N 486.584 3.249 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 680759 JMPLHKIWBKKATO-FNGUVFISSA-N 452.532 3.179 0 40 JGAB COc1ccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 1056748 CAFXUWWVNDGJFG-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB O=S(=O)(C[C@@H](Cn1nc(Cl)nc1Cl)n1nc(Cl)nc1Cl)c1ccccc1 1099002 IYQWRWBIXRETSQ-MRVPVSSYSA-N 456.142 3.198 0 40 JGAB Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c3cc2c1C 2111215 CGJKRMGTEDSMLD-IBGZPJMESA-N 470.522 3.129 0 40 JGAB biogenic CCCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OCC 2128810 CPOQXBRFCAINEA-KGENOOAVSA-N 465.531 3.479 0 40 JGAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2c1 3473674 GWEKZKIQKFZTJF-GOSISDBHSA-N 452.532 3.013 0 40 JGAB CCCCn1c(SCC(=O)NC2CC(C)(C)NC(C)(C)C2)nc2cc(S(N)(=O)=O)ccc21 6017599 JVJRCBKGVSGJKR-UHFFFAOYSA-N 481.688 3.001 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 6079822 IQYBTAIAQFZPIC-UHFFFAOYSA-N 483.575 3.280 0 40 JGAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 6142835 PEZOUPIZCDTQTC-SFHVURJKSA-N 454.533 3.324 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)s1 6860988 PMPCTSOBQAGTOB-OAHLLOKOSA-N 477.591 3.353 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 8629482 DSXOEATZDKFJJU-UHFFFAOYSA-N 487.965 3.233 0 40 JGAB CCC(CC)NC(=O)CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8705468 KHSTXWRHVPSCGH-UHFFFAOYSA-N 467.614 3.169 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nn1-c1ccccc1Cl 8825984 VFEGNRXPSAVSSC-UHFFFAOYSA-N 453.854 3.443 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 8968219 RJEZHPPYBHBTEA-LJQANCHMSA-N 482.580 3.339 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 9191711 TZDLXACZQTZJIX-HNNXBMFYSA-N 465.941 3.395 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2n1 9199540 AASLLBMBBSCSMF-AEFFLSMTSA-N 458.609 3.139 0 40 JGAB CCOc1ccc([C@@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)cc1 9253679 YTVCFXVVNUGBBN-HQMFNGAOSA-N 468.897 3.074 0 40 JGAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCc2ccccc2C1 9263676 FLTUTPAZABEQKA-UHFFFAOYSA-N 453.543 3.295 0 40 JGAB Cn1c(NCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 9310135 LSOCXNUIHLSMHT-UHFFFAOYSA-N 488.331 3.130 0 40 JGAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C(=O)NC(N)=O)C(C)C 9350552 PKWBZBXKVNDBJJ-NRFANRHFSA-N 483.594 3.482 0 40 JGAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccccc1 9467007 YXPCPOYJBBQQKB-KGENOOAVSA-N 466.515 3.065 0 40 JGAB Cc1ccc(NCC(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9509227 BNKVIQCGBDDBLD-UHFFFAOYSA-N 479.602 3.334 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(-c3cc(C)n(C)c3C)cs2)cc1 9517034 MSHLUDGCDYDAHV-ZDUSSCGKSA-N 475.596 3.029 0 40 JGAB CSCC[C@H]1NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 9631098 DMZKYLGHALYKIJ-WBVHZDCISA-N 460.943 3.284 0 40 JGAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21 9633856 ZAIXOVDVWNOPOI-UHFFFAOYSA-N 470.503 3.172 0 40 JGAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 9692291 YXSYEZJMCHKTOZ-QGZVFWFLSA-N 474.403 3.009 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849590 AVFJQMXTAWSEPX-UHFFFAOYSA-N 463.929 3.225 0 40 JGAB O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccc2c(c1)OCCO2 9886313 FLZRPLOQLFNOFI-UHFFFAOYSA-N 459.483 3.385 0 40 JGAB COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 10795953 YTDWOUBENPTAKZ-NTUHNPAUSA-N 473.547 3.318 0 40 JGAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 11858204 QWEIFQYDLBMNSM-UHFFFAOYSA-N 458.517 3.346 0 40 JGAB Cc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1C 12236978 VAERSSBCSWYRLE-UHFFFAOYSA-N 450.564 3.100 0 40 JGAB Cc1nnc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1Cc1ccccc1 12599073 YRXZWJVAATWHSH-UHFFFAOYSA-N 476.528 3.490 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1c[nH]c3ccccc13)n2C 12602907 DFTDRAKPMUMEIF-UHFFFAOYSA-N 481.622 3.377 0 40 JGAB Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nc2c1 12628101 NXSVPPRSSNOZEC-UHFFFAOYSA-N 458.609 3.113 0 40 JGAB COc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 12709966 JRBPUNXKYNCQGL-UHFFFAOYSA-N 466.538 3.294 0 40 JGAB O=C([C@H](Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)c1ccccc1)N1CCCC1 12811288 QCOQXOPTTZIPPR-GOSISDBHSA-N 463.563 3.148 0 40 JGAB CCOC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 12869799 JMRWUROXEATOHL-UHFFFAOYSA-N 471.579 3.281 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 12909156 ZBMJFRHQBLMGEG-SFHVURJKSA-N 494.598 3.197 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13096897 XEFJSXRCBANPOQ-HXUWFJFHSA-N 498.432 3.281 0 40 JGAB O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 13101738 RDISQONXZOUVTO-FQEVSTJZSA-N 456.506 3.316 0 40 JGAB NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 13145477 PLYXCTXPTCMUME-UHFFFAOYSA-N 454.508 3.416 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508436 ZNIOXPUSQYKIJZ-RUZDIDTESA-N 489.532 3.072 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508595 IZZCOUFKNKTILA-HSZRJFAPSA-N 479.562 3.039 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)C1 14201939 KZZZNYHRFSLAIO-KDURUIRLSA-N 468.623 3.263 0 40 JGAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 14241951 BCGOZGWYHVLGMO-YQMDHOPXSA-N 459.568 3.276 0 40 JGAB CC(C)Oc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1 15824893 KVSADSBHOKMATK-UHFFFAOYSA-N 461.501 3.099 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16021334 CDNVVDHSNSMDGL-GBXYDCMPSA-N 494.526 3.470 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 16039515 LLKWBMLQXGVDFS-XQUALCHDSA-N 451.482 3.457 0 40 JGAB CCN(C(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccccc1C)[C@H]1CCS(=O)(=O)C1 16072148 AAXUMXIRUBVDQZ-HKUYNNGSSA-N 485.635 3.154 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CNC(=O)c3ccc(Cl)c(Cl)c3)ccc21 16761970 BUAFGBXPZVTBKP-LBPRGKRZSA-N 463.317 3.447 0 40 JGAB COc1ccc(CCNC(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 16953712 NOHVDYIREUXPHO-JOCHJYFZSA-N 472.545 3.299 0 40 JGAB Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)n1 17012777 XDXVMSRTZSFJHS-UHFFFAOYSA-N 453.568 3.154 0 40 JGAB S=C(NC[C@@H](c1cccnc1)N1CCOCC1)Nc1ccc(I)cc1 17169540 NPTWRBXIXQYVNS-KRWDZBQOSA-N 468.364 3.046 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)N1CCCc2ccccc21)NCc1ccc(Cl)cc1 17200525 WAOYHYKHPOBIMU-UHFFFAOYSA-N 485.009 3.417 0 40 JGAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1)N1CCOCC1 17665710 PPFYOZZCADUOMN-KNQAVFIVSA-N 465.575 3.268 0 40 JGAB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1 18162200 WBYMPYPEFQRFAO-PZUNEJSGSA-N 478.512 3.358 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nc(-c3cccs3)n[nH]2)CC1 19314809 LYMAWDYDHZJLFC-UHFFFAOYSA-N 470.624 3.025 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1)S(=O)(=O)c1ccccc1 19937842 LYFRRLUPXLMKOQ-UHFFFAOYSA-N 454.504 3.300 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2cccc(C)c2)cc1 20097793 QAHLMMFLBCWEJI-UMSFTDKQSA-N 483.634 3.473 0 40 JGAB COc1ccc(OCc2nc3c4c(C)c(C)n(CCCN5CCOCC5)c4ncn3n2)cc1 20591517 NDTVSKHFCWQMCL-UHFFFAOYSA-N 450.543 3.006 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)C2=O)cc1 23908226 JATLQGKOSJFQOK-RUZDIDTESA-N 462.506 3.010 0 40 JGAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)oc2c(F)cccc12 23936144 HGGLJSQROCHELS-UHFFFAOYSA-N 475.542 3.133 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 24983732 CHNWZZGBSHEVLD-UHFFFAOYSA-N 463.357 3.006 0 40 JGAB C[C@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1ccccc1Br 27101052 SXMILOQFOZPGSN-ZDUSSCGKSA-N 450.358 3.221 0 40 JGAB Cc1cccc2c(=O)n(CCC(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cnc12 27161804 NCXRSINWHXDLIN-UHFFFAOYSA-N 458.484 3.458 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2=O)cc1OC 28275352 JPOBCECRZIASEX-OAHLLOKOSA-N 459.930 3.185 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3[C@H]2C)CC1 30548526 DSXPEWWGTQVJGC-OAHLLOKOSA-N 462.593 3.081 0 40 JGAB CC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4nc5ccccc5nc4C)CC3)c[nH]c2c1 32088382 SYNQMKWADGATLY-HSZRJFAPSA-N 458.522 3.326 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CCCCN1C(=O)c2ccccc2C1=O 32753432 GVXHBXGPZPOKHB-NRFANRHFSA-N 466.534 3.243 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)sc2c1CC[C@H](C)C2 32859580 DOOCOURSLDLVEY-SXBQZSJRSA-N 499.589 3.464 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1 35289658 VNFGXWIKGYHBDO-UHFFFAOYSA-N 455.561 3.484 0 40 JGAB O=C(COC(=O)C1(c2cccc(Cl)c2)CCC1)Nc1ccc(NC(=O)CN2CCOCC2)cc1 40050592 OMKUNZQDDSAXEI-UHFFFAOYSA-N 485.968 3.214 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c1 40149897 XKKXZNGVGOJHJQ-UHFFFAOYSA-N 472.473 3.217 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc(F)cc1)OCc1nnc(-c2ccccc2Cl)o1 40159068 DVBVSUCLGCPDFK-UHFFFAOYSA-N 453.879 3.331 0 40 JGAB COc1cc(C(=O)Nn2ccc3c(cnc4c(-c5ccccc5)cnn43)c2=O)cc(OC)c1OC 40387766 ROJWSSUPSNKOJB-UHFFFAOYSA-N 471.473 3.121 0 40 JGAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)C3)cc2n1 57774673 GDTDUZDKZLTOMW-LBPRGKRZSA-N 468.457 3.217 0 40 JGAB CSc1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1 71328401 SVOBADIJRYYXLS-UHFFFAOYSA-N 465.491 3.152 0 40 JGAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1 89534458 PRHHKNUVVWDDAL-KRWDZBQOSA-N 472.950 3.324 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2scc(-c3ccccc3)c12 89851291 KVXPRCVSWRKISE-UHFFFAOYSA-N 484.578 3.297 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(C(=O)OC)ccc21 100876202 VUIXWTMWQPZFCT-VZCXRCSSSA-N 463.309 3.166 0 40 JGAB C[C@H](NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 104749611 WWGWWKHGZCYRTF-ROWPZFDLSA-N 483.030 3.225 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223063212 SPULKHIJQYGHNB-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223069460 SCVORBSHZYNWOQ-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223119974 TYVUULTUEVZGFJ-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(CN2CCCC2=O)cc1 223221031 LQTHHDXKFAIOBS-UHFFFAOYSA-N 453.358 3.059 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223476945 SRBOIKYNSAZJKW-OAQYLSRUSA-N 480.030 3.010 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1OC 223652016 DHLUHTQLZHYNOZ-KRWDZBQOSA-N 478.611 3.351 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225004133 DDXLJZYLKYBXMI-FQEVSTJZSA-N 489.638 3.039 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)ccc21 225084259 QBJQUHQSUHOCAE-UHFFFAOYSA-N 453.973 3.449 0 40 JGAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225274138 GABXPCUDVGPDIZ-MLGOLLRUSA-N 459.351 3.104 0 40 JGAB Cc1ccc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cn1 257261741 LIPQUKGPPBFZNV-RUZDIDTESA-N 455.530 3.079 0 40 JGAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257290393 QCUQTEBTZANFBZ-CVDCTZTESA-N 488.032 3.191 0 40 JGAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2Cc2ccnc(N3CCOCC3)n2)n1 257302109 SBPAQALBAGRBDK-HXUWFJFHSA-N 451.962 3.343 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260953820 KFRVBYDYEGDOQX-VGSWGCGISA-N 495.592 3.453 0 40 JGAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 408528426 GCPQAYAGFDKLBN-UHFFFAOYSA-N 454.548 3.177 0 40 JGAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 408593441 QIHXCBIFBVSKEC-ZDUSSCGKSA-N 488.347 3.384 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c1 408595170 UDBYQYLZOKFWFD-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 408620116 KATQZARGGJLCKS-UHFFFAOYSA-N 464.950 3.073 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(N)=O)cc2)cc1)c1ccccc1 409221475 QTVBHOOVCGDSMJ-QGZVFWFLSA-N 451.548 3.396 0 40 JGAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 409346369 LAJQSNWGRMXRMY-UHFFFAOYSA-N 465.959 3.067 0 40 JGAB C[C@H](C(=O)Nc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)c1)n1cccn1 511184825 GRSHGSVHDKEKLL-MJGOQNOKSA-N 485.548 3.450 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)cc1C 575423823 RHOMWTJPGFSDTG-IZZNHLLZSA-N 498.670 3.450 0 40 JGAB CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCN(c2ccccc2C)CC1 585283464 OPDCIAOIWHKWTC-RCOXAODPSA-N 457.659 3.237 0 40 JGAB O=C(Nc1ccc(CC(=O)N2CC[C@@H](n3cncn3)C2)cc1)c1ccc(Br)cc1 1537757052 KHPGKHDBSPNBHF-LJQANCHMSA-N 454.328 3.309 0 40 JGAB COc1cccc(CCN2C[C@H]3CCN(C(=O)c4cccc(Cl)c4)CC[C@H]3S2(=O)=O)c1 2055794339 LPAGHCIZHJTQAF-DENIHFKCSA-N 462.999 3.458 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 941745 JWKJMAGJTBRZLG-KBPBESRZSA-N 498.557 3.216 0 40 JGAB O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)C1 1334474 BRRIAJFOKVGXRQ-AWEZNQCLSA-N 468.439 3.000 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2C(=O)C[C@@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 1378778 CRAYNFVEVCBARN-OSBDDZKNSA-N 467.591 3.185 0 40 JGAB aggregator CCCOc1c(I)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 2184090 MDVJGNZZYHVQRW-AWEZNQCLSA-N 476.336 3.054 0 40 JGAB CCOC(=O)c1c(NC(=O)CNc2cc(OC)c(OC)cc2C(=O)OC)sc2c1CCC2 3432767 RSASCKWZAGCUDB-UHFFFAOYSA-N 462.524 3.268 0 40 JGAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 3841317 CPSVCJVVJMMBRD-PZJWPPBQSA-N 463.559 3.050 0 40 JGAB biogenic,in-vitro CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C3)n1 4392643 KSSPHFGIOASRDE-HNNXBMFYSA-N 451.445 3.283 0 40 JGAB investigational Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)C[S@](=O)C3)cc1 6184152 XPQCDHDJBUUGQQ-MGBGTMOVSA-N 498.630 3.370 0 40 JGAB CCCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC 6481414 IJIYTMSXAANJGE-INIZCTEOSA-N 475.615 3.201 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(F)cc1 8692444 NYWMDFQKLRCGRW-KRWDZBQOSA-N 459.948 3.305 0 40 JGAB CCOC(=O)N1CCN(C(=O)COc2cc3c(c4oc(=O)c(C)c(C)c24)CCC(C)(C)O3)CC1 8765473 AYIBVXMHSHVPAK-UHFFFAOYSA-N 472.538 3.193 0 40 JGAB biogenic CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8880042 BSCYDLFKTUDDBB-QFIPXVFZSA-N 456.498 3.324 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1 8995072 HASFWLCDTZNMHW-XMMPIXPASA-N 496.589 3.100 0 40 JGAB CCn1c(C)cc(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)c1C 9092986 JLFAIAFFVVTOGO-UHFFFAOYSA-N 490.651 3.490 0 40 JGAB COC(=O)c1ccc(OC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 9371819 WRHTWFUZCLDJPI-OVKIHRCZSA-N 467.477 3.271 0 40 JGAB Cn1c(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2ccccc21 9378356 WHPJFLPEPGJFKP-UHFFFAOYSA-N 466.607 3.169 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2ccccc21 9393627 QDGKNKUTKGLIMH-ZTVYWIFTSA-N 459.593 3.262 0 40 JGAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9464278 JKBHGNGUKLOGOB-UHFFFAOYSA-N 480.480 3.317 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 9515752 MQHSQLXVCNZEPC-UHFFFAOYSA-N 486.956 3.224 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2N2CCCCC2)CC1 9778821 JWGMPWQTSFOLSR-UHFFFAOYSA-N 474.627 3.341 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Cl)s3)=C2C(=O)OC)cc1 10273565 USIWNGHNZYZHGS-KRWDZBQOSA-N 470.956 3.055 0 40 JGAB CN(CC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 10460657 PIIVHBKYCVBTKC-UHFFFAOYSA-N 479.602 3.403 0 40 JGAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)c1 11914033 OLVNIZANZMAPLV-OAHLLOKOSA-N 456.358 3.254 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)Nc1ccc2c(c1)OCCO2 12415431 RLIYOSRCKFGGNN-UHFFFAOYSA-N 464.547 3.243 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)Cc3ccccc3)ccc2C)cc1 12541753 LUMKALWFZSLGKC-UHFFFAOYSA-N 467.547 3.102 0 40 JGAB CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 12600284 FEDYYQNVSGQOKK-UHFFFAOYSA-N 473.595 3.498 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3nc4c(Cl)c(C)nn4c4ccccc34)CC2)cc1 12845674 MSHAWNTYKWNSMO-UHFFFAOYSA-N 471.970 3.364 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 12914359 ANYWIJAVURTAKN-UHFFFAOYSA-N 452.580 3.451 0 40 JGAB NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 13141013 FCANKVBWTABVMZ-UHFFFAOYSA-N 450.545 3.336 0 40 JGAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507342 CFPDBOBJCUQGML-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc(OC)c1OC 15704561 HBEWMZXNVBXONX-LLVKDONJSA-N 482.411 3.262 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2=O)c1C 16654127 ZABCEUJSNDSQKY-OAHLLOKOSA-N 450.474 3.050 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)CCC(=O)c3ccc4c(c3)OCCO4)ccc21 16812962 GVBLHGGRKBKUJD-OAHLLOKOSA-N 451.475 3.144 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 19501967 MZEBDEKYXLFBLK-LFYAFONDSA-N 496.560 3.183 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(N3CCCC3)n2-c2ccc(C)cc2)CC1 19604986 NCHNNTSIWNUQEG-SFHVURJKSA-N 471.627 3.458 0 40 JGAB COC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1cc(OC)c(OC)c(OC)c1 19819088 AHWWAXGWYYSNBE-QGZVFWFLSA-N 454.479 3.151 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(Cl)c1 20022935 UITMNNARTKSFCC-CQSZACIVSA-N 470.975 3.302 0 40 JGAB CCOc1ccccc1CCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 20042673 SJYXBGKTIULLFR-HXUWFJFHSA-N 452.960 3.015 0 40 JGAB O=c1c([C@H]2NCCc3c2[nH]c2ccccc32)c(O)n(-c2ccccc2)c(=O)n1-c1ccccc1 20611157 HRZMTJZYIVBRLN-XMMPIXPASA-N 450.498 3.410 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCN(Cc3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1 21742359 GNTDPHPAPBTXKS-UHFFFAOYSA-N 460.987 3.349 0 40 JGAB COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC(C)C)cc1 22227987 BWNDFKUKRXSDOC-UHFFFAOYSA-N 454.614 3.026 0 40 JGAB CCc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1 22382792 BEZDITPUKPKHQG-KRWDZBQOSA-N 473.576 3.422 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22930439 FUCLGSLQLCTZKW-INIZCTEOSA-N 496.539 3.357 0 40 JGAB CC(C)c1ccc([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 22933567 MOMQMHCVRQCVFB-XMMPIXPASA-N 459.598 3.035 0 40 JGAB CC(=O)NCc1ccc(-c2nc(NC(=O)CN3C(=O)COc4ccccc43)sc2C)s1 23151159 DEGZQSPUYMZZDD-UHFFFAOYSA-N 456.549 3.180 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)cc1 23806085 LAXIMNWOHZCGBA-OQKWZONESA-N 480.590 3.259 0 40 JGAB O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 25607158 CTMOTCJXHUUGPN-UHFFFAOYSA-N 457.918 3.136 0 40 JGAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 27419399 GZFBFJXWJJTTGQ-UQBPGWFLSA-N 485.487 3.257 0 40 JGAB O=C(CN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)Nc1ccccc1 32824118 WFDVXUXKSDPBLN-UHFFFAOYSA-N 475.910 3.094 0 40 JGAB Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccco3)c2)c(=O)n(-c2ccccc2)n1C 32976349 OXXARAFDJPMEKE-UHFFFAOYSA-N 494.573 3.175 0 40 JGAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5ccc6c(c5)OCO6)CC4)nc3s2)c1 32996171 YIGNFTBFNYDQTM-UHFFFAOYSA-N 490.545 3.209 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1C 32996213 WQHPBLLRFBAIGI-UHFFFAOYSA-N 495.630 3.254 0 40 JGAB COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1 35447122 HVRLNRXYZGHYTN-UHFFFAOYSA-N 494.552 3.315 0 40 JGAB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 36112515 HDVZBFKAIFZRCX-UHFFFAOYSA-N 466.515 3.142 0 40 JGAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)C1 38752421 AMVAEOQYMMRHAH-LJQANCHMSA-N 457.596 3.192 0 40 JGAB O=C(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1 40135000 VNPOUJAYCZNFNP-UHFFFAOYSA-N 498.026 3.161 0 40 JGAB NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1c(Cl)cccc1Cl 40152905 HJGDVOGLWXWJPN-UHFFFAOYSA-N 452.157 3.432 0 40 JGAB O=C(Nc1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1 41077447 CSONMAFIWSNOTC-UHFFFAOYSA-N 482.516 3.446 0 40 JGAB COc1cccc(N2CCN(C(=O)CCn3nc(-c4ccc(Cl)cc4)ccc3=O)CC2)c1 41252175 HFYWUTPOAJXNJS-UHFFFAOYSA-N 452.942 3.311 0 40 JGAB COC(=O)CNC(=O)Cc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)cc1 48374126 OIINNGUVRMUFAD-UHFFFAOYSA-N 477.565 3.456 0 40 JGAB COc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NC5CC5)C4)nc23)cc1OC 49421350 CRHGLNDBFINLCE-AWEZNQCLSA-N 454.552 3.164 0 40 JGAB CCCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1 57671770 KIAPIIJUIJMFFX-HSZRJFAPSA-N 468.627 3.466 0 40 JGAB CCCCN(CC)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 67338207 KHJSKMGHFQLMMG-UHFFFAOYSA-N 475.659 3.293 0 40 JGAB O=C(COc1ccc2c(c1)OCO2)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 85879416 PXNLBUUJWAREIE-SIKLNZKXSA-N 465.550 3.427 0 40 JGAB biogenic Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(c3ccccc3F)C(=O)[C@H]24)cc1 100431381 VFSUPXYGEQIATC-UROAJPKYSA-N 489.547 3.487 0 40 JGAB Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(Cl)c3C)C(=O)[C@H]24)no1 100431574 RTYQQKXUIGVFPC-BYBICVEPSA-N 498.967 3.153 0 40 JGAB CC(=O)c1cccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 101222340 PNRRWQNCSQJDSB-BXWIXXPZSA-N 455.510 3.459 0 40 JGAB CN(Cc1ccccc1)C(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 199424608 PYTXGYQTBDDAPW-RUZDIDTESA-N 489.547 3.309 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218118762 DIDVEYYMEQQBHT-RBUKOAKNSA-N 466.939 3.401 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223003454 FFEOKBINEIXFRS-QFIPXVFZSA-N 459.612 3.095 0 40 JGAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)nc1 223172373 FTFPBHPXUHHNNE-DNQXCXABSA-N 462.623 3.271 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223529170 HAMWNLPYXNVKGG-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(C)c(N4CCCC4=O)c3)s2)cc1 223624716 AINGLSKQPLSTIW-UHFFFAOYSA-N 471.564 3.335 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223641112 PMLCESUQOXOGGD-DLBZAZTESA-N 484.363 3.167 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223769761 ULWOROSTIBEKSR-IBGZPJMESA-N 489.613 3.376 0 40 JGAB C[C@H](NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 223845088 ALRCCPQYLWULLJ-KRWDZBQOSA-N 472.588 3.406 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224155034 HEEJYVGVNZHZNV-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224246853 QJBXWGCTRQKJRP-HSZRJFAPSA-N 473.639 3.267 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(Cc3ccncc3)cc2)Oc2ccc(Cl)cc21 224479441 UDFWGFIYGNHLCG-NRFANRHFSA-N 457.939 3.492 0 40 JGAB C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224744862 YLPAITBWNOOYHD-KRWDZBQOSA-N 499.555 3.009 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc(I)cc1 224907723 VMBBYXUZDHOICW-UHFFFAOYSA-N 499.374 3.296 0 40 JGAB CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1 224913103 XVLXSCOUHPWJMN-UHFFFAOYSA-N 464.573 3.055 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224986011 KRHUELJPBIWGCN-QZTJIDSGSA-N 480.030 3.438 0 40 JGAB COc1cccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 225153957 GEMQOECOSDYLBJ-UHFFFAOYSA-N 476.595 3.006 0 40 JGAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc21 225674854 RWNDLZYZRYLFNH-UHFFFAOYSA-N 467.572 3.373 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCSCc1ccc(C)cc1 225843307 BFWGRAVWYDACOD-UHFFFAOYSA-N 450.626 3.236 0 40 JGAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1 257305200 SOVWOZSDBYWLCV-QHCPKHFHSA-N 471.605 3.188 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C 261041510 YPEZUKKYNPKGBH-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408591358 LJFFKLXASCMGFV-MRXNPFEDSA-N 452.960 3.074 0 40 JGAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1 408620572 PHRGXLNIKNCMBP-UHFFFAOYSA-N 486.421 3.027 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 408656573 FRLHUQYEDGEABN-HSZRJFAPSA-N 470.481 3.278 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408669969 WPHRHKCITVIRHC-MIXHGWOXSA-N 474.557 3.373 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(OC)cc2)cc1 409052887 IYTOVPSVEKNECE-DLPRSZHDSA-O 458.538 3.418 0 40 JGAB CCCN1CCO[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(NC(C)=O)CC2)C1 585285768 SVNUYOPWUHMKPG-RUZDIDTESA-N 480.049 3.334 0 40 JGAB COCC12CCCCN(C(=O)c3cc(C)[nH]n3)CCOc3ccccc3C(=O)N(CC1)CC2 643575008 IDYROBVXAWLARX-UHFFFAOYSA-N 454.571 3.292 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)c1 914636 MADDMVAULWBDRO-HXUWFJFHSA-N 484.574 3.301 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O 937787 CFDDBWRVKAMVSN-UHFFFAOYSA-N 488.452 3.016 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccccc1Cl)OCCO3 1222171 LIGRFQDAQKXGIQ-KRWDZBQOSA-N 490.965 3.323 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2cccc(Br)c2)C1=O)N1CCOCC1 2393416 CTNNXAIQPYSJFM-SFQUDFHCSA-N 476.352 3.135 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3nnc(CC)s3)nc3c(c2=O)SCC3)cc1 2496864 VRMPUEIOZSQTCO-UHFFFAOYSA-N 475.621 3.424 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)nc(C)n1 2767672 LVBDAZSHBCLTSG-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1 3248117 XVVWFVMSQTVIRD-UHFFFAOYSA-N 466.469 3.494 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccncc1 3408273 BAZVLASYZSSJGD-UHFFFAOYSA-N 480.575 3.016 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(Cc3ccccc3F)n2N)n1 3545231 DZNIDTKSDDOAAH-UHFFFAOYSA-N 451.535 3.087 0 40 JGAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCn3c(=O)oc4ccccc43)cc2)c1C 6142838 WPGZDSCTXAANOE-UHFFFAOYSA-N 456.480 3.029 0 40 JGAB CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)nc1C 6599598 UZAXGZDGNADEQG-UHFFFAOYSA-N 461.569 3.375 0 40 JGAB CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCN2CCOCC2)cc1 8440407 KFMIRYJFRWURIE-VHXPQNKSSA-N 472.636 3.032 0 40 JGAB Cc1ccc(Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1 8593287 BAHWENTXZGLGHR-UHFFFAOYSA-N 468.469 3.347 0 40 JGAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 8720198 FNGPNXDYLMLCTC-OAHLLOKOSA-N 470.414 3.109 0 40 JGAB CC[C@@H]1CCc2sc(C(=O)OCc3cc(=O)c4c(C)nn([C@H]5CCS(=O)(=O)C5)c4[nH]3)cc2C1 8862428 RFBSQBXDEPAFSS-PBHICJAKSA-N 489.619 3.326 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1 8879317 LUSFRLUZJDGCJP-FQEVSTJZSA-N 467.595 3.195 0 40 JGAB CN1CCCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 9169503 VPYNVPSQYSJMPW-NRFANRHFSA-N 465.579 3.046 0 40 JGAB CCOc1ccc2nc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)[nH]c2c1 9219758 HWFFCHVIYDPCPN-KRWDZBQOSA-N 459.593 3.270 0 40 JGAB COc1ccccc1CCC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1 9253714 YLRAUPCOIUFPEM-UHFFFAOYSA-N 462.550 3.084 0 40 JGAB COc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1 9394450 BLTSOCQXOPCQOP-HXUWFJFHSA-N 467.591 3.467 0 40 JGAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3Br)n2N)on1 9464420 AXBRTAIPQWVUKK-UHFFFAOYSA-N 451.350 3.438 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3nc4ccccc4[nH]3)cc2)cc1 9467381 OSKXBMVILQLIEA-UHFFFAOYSA-N 464.547 3.392 0 40 JGAB Nn1c(Cc2cccc3ccccc23)nnc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1 9478357 WZSFSVPUIHKEAH-HSZRJFAPSA-N 459.575 3.428 0 40 JGAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)cc1OCC 9487309 KFFKHAPSEXQPSZ-VWLOTQADSA-N 471.529 3.139 0 40 JGAB CCc1nnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3OC)CC2)s1 9502228 HIFLEEDNIXMCJP-UHFFFAOYSA-N 486.619 3.470 0 40 JGAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713257 RSRCQBXDCXABSI-UHFFFAOYSA-N 485.544 3.376 0 40 JGAB Cc1cc(C)n(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 9788987 XNNOXMFDFVZTIR-UHFFFAOYSA-N 454.596 3.260 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9875509 MLOULZVQENBOIP-IBGZPJMESA-N 489.619 3.093 0 40 JGAB O=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 10219634 BKFUJOKOMKFJOE-UHFFFAOYSA-N 459.568 3.166 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3cc(C)n(C[C@H]4CCCO4)c3C)cs2)CC1 11356293 PCTDDLGFTBHDPJ-GOSISDBHSA-N 480.656 3.408 0 40 JGAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCc2nnc3ccccn23)c1 11547055 RAEATLPOWIGKIP-UHFFFAOYSA-N 485.953 3.165 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(-c3cccs3)nc2n(C)c1=O 11758317 VCXRUUBXBCTNRX-UHFFFAOYSA-N 496.599 3.096 0 40 JGAB CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(OC)cc3)sc2c1 11865907 CJASWCAIWMGGKP-FZKQIMNGSA-N 463.581 3.243 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3nc(C)cs3)nc3c(c2=O)SCC3)cc1OC 12140691 JTROFFWJKCBFKZ-UHFFFAOYSA-N 476.605 3.394 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H](c1ccccc1)N1CCOCC1 12573022 FWLBCPWOFRZMFG-GBXCKJPGSA-N 471.623 3.053 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)n1 12589624 VECYBSYEYKOEKL-UHFFFAOYSA-N 454.552 3.071 0 40 JGAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 12617808 WCSZBRYPROGJAF-GOSISDBHSA-N 458.536 3.438 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 12880376 DAOMUQBOGIBMDY-ICOAMWGXSA-N 468.594 3.462 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)n2)cc1 12908103 QKNLNTRALXXSLX-UHFFFAOYSA-N 455.540 3.352 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13109543 QHXAGKSRZDKDEB-QFIPXVFZSA-N 496.004 3.067 0 40 JGAB COc1ccc([C@H]2[C@H]3C(=O)N(N(C)c4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]3ON2C)cc1 13144137 FNKVKHAYTQDAIG-OWCLPIDISA-N 470.835 3.086 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500585 STKIQOIWHCVREU-HSZRJFAPSA-N 480.569 3.136 0 40 JGAB CCC[C@@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502747 ICSJDHIMEHSFSH-QHCPKHFHSA-N 483.590 3.072 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2cccc(C)c2)CC1 13565414 GFJCSGQSLYDWTR-UHFFFAOYSA-N 455.536 3.114 0 40 JGAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1 13801901 KEAPXDDIHBMLAQ-JCMHNJIXSA-N 485.569 3.399 0 40 JGAB CCCOc1ccc(N2C(=O)[C@@H](C)S[C@@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 15084586 IRMQWPOWQUGPLU-CJAUYULYSA-N 467.591 3.433 0 40 JGAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(I)cc1 15638244 TZGLNTORKWUAFB-OAHLLOKOSA-N 450.276 3.452 0 40 JGAB CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)O 15722064 ZCSSVKHHUVPOHN-SFTDATJTSA-N 469.563 3.328 0 40 JGAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc2c(c1)OCO2 16431064 MQUQLQDDRDFWSE-UHFFFAOYSA-N 475.851 3.462 0 40 JGAB O=C(OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2cc(Cl)ccc2o1 16548246 CXKJLUMVEQYRRJ-UHFFFAOYSA-N 465.911 3.343 0 40 JGAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(I)cc2)n1 16753865 WAFROOBIRYEPBJ-UHFFFAOYSA-N 465.700 3.171 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)c1 16840180 VJFZHZFPVPLACC-UHFFFAOYSA-N 478.593 3.443 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 20150689 GDURRJYTWFTNDI-KEXUJGGDSA-N 460.502 3.080 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 20328320 PILAEZKOTUJXAH-FQEVSTJZSA-N 494.953 3.002 0 40 JGAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4nnsc4Cl)cc3C2=O)cc1 21604238 KLXHUPYGTWFQAP-UHFFFAOYSA-N 456.867 3.308 0 40 JGAB CC(C)N(C(=O)[C@H](C)OC(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)n1)C(C)C 21604395 DFZHUXMKIXAQFP-OALUTQOASA-N 477.602 3.463 0 40 JGAB CCS(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 22998559 JCIBNDLNPHJUAQ-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB O=C(CC[C@@H]1Cc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 23680990 ZXHBHFCIEWIABG-QGZVFWFLSA-N 453.520 3.288 0 40 JGAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(C(=O)c3ccccc3Cl)CC2)C1=O 23908809 LORORBCJWIUPFQ-XMMPIXPASA-N 466.925 3.269 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 23955953 BJIHSNRBJZNCDV-UHFFFAOYSA-N 473.526 3.149 0 40 JGAB Cn1c(CCC(N)=O)nnc1SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 24982989 QITREGCRDAVQMX-KRWDZBQOSA-N 453.593 3.205 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(Cl)cc1Cl)c(=O)n2CC(C)C 25058953 NFNDHBIGEKZADN-INIZCTEOSA-N 483.396 3.418 0 40 JGAB COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCCC1 29207231 VIZUGFPUOJLOGY-UHFFFAOYSA-N 490.544 3.488 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(C)cc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640000 UDWMOZBBJZAEDD-RTWAWAEBSA-N 471.604 3.220 0 40 JGAB Cn1nc(C(=O)N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)c2ccccc2c1=O 32789117 MFSSPCAXBZAVQN-ZDUSSCGKSA-N 456.428 3.015 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCN(c2cc(Cl)cc(Cl)c2)C1=O 32818989 DJGPCGSMMRYNPW-NRFANRHFSA-N 462.377 3.495 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cn3cc(Cl)ccc3n2)C(C)C)cc1 32954703 CPEYTGHGQZGMPU-IBGZPJMESA-N 451.932 3.043 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN(C)Cc2ccccc2N2CCCC2)CC1 36386062 WMAMNETXFULXSI-UHFFFAOYSA-N 477.653 3.118 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)C2)cc1 37477429 LMZXZHQMMUAVLF-JTSKRJEESA-N 480.030 3.168 0 40 JGAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1ccc2c(c1)OCO2 57491572 LXSWCAWVRBTOBI-UHFFFAOYSA-N 455.879 3.235 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607941 JSNTXTJWTDVFBG-HSZRJFAPSA-N 474.565 3.295 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1C 59176371 UAJDYPKNHKZCOC-UHFFFAOYSA-N 451.596 3.452 0 40 JGAB C[C@H]1CN(C(=O)NC[C@]2(C)C[C@H](NC(=O)N3C[C@H](C)O[C@H](C)C3)CC(C)(C)C2)C[C@@H](C)O1 59497631 VFSXOPVVBCODHZ-HQQJRTRHSA-N 452.640 3.209 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(F)cc1 62276405 CTSDRJXHSYQFKR-ZWKOTPCHSA-N 483.975 3.413 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2cccc(Cl)c2)c1 71772627 JBNJMRDWWRLZRZ-OAHLLOKOSA-N 474.970 3.252 0 40 JGAB Cc1cnc(CNC(=O)c2nc(-c3cn(Cc4csc(C)n4)c(C)n3)n3ccccc23)cn1 96155115 WGXYWMJVTGMQNW-UHFFFAOYSA-N 458.551 3.348 0 40 JGAB COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCN(C)CC3)cc2s1 96601940 SBMQLXRYTBLLAS-UHFFFAOYSA-N 484.603 3.201 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 101342547 RDDGNSLBYTYWLW-XNCCSTQDSA-N 493.947 3.256 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 222629151 KDUFOEHLKSLDCT-UHFFFAOYSA-N 499.633 3.480 0 40 JGAB C[C@@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222675129 NBFOQISCDMTJMQ-GFCCVEGCSA-N 459.351 3.408 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)s2)cc1 223259988 JEZVKLNAWGOKRN-UHFFFAOYSA-N 497.396 3.381 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccccc1 223508278 HUCHEFAQKFDYNB-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)O)cc1 223699292 NXILGBHIXAFFAT-LEWJYISDSA-N 450.520 3.106 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1Cl 224292246 IDEPJKAJSZZRSG-UHFFFAOYSA-N 465.022 3.353 0 40 JGAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C 224386881 QRDVGGDLEGEVDT-HSZRJFAPSA-N 458.624 3.473 0 40 JGAB O=C(NCCOc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224500927 WPDSLKSNRIOARL-QFIPXVFZSA-N 472.950 3.492 0 40 JGAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1OCC 224674624 IAIMXKIIMFENDX-OAHLLOKOSA-N 476.551 3.186 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224788186 WMMFTZIUHSPTME-GOSISDBHSA-N 480.030 3.358 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)ccc21 225038156 QISQQVYPHPENEC-HXUWFJFHSA-N 481.555 3.195 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2c(OC)cccc2OC)cc1Cl 226067302 WZUGWLBIQKUPHH-UHFFFAOYSA-N 470.975 3.083 0 40 JGAB O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1)Nc1ccccc1 408551199 MJAJMFURCCACQM-XSFVSMFZSA-N 465.531 3.363 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408652149 FLBSTVWODHSYHF-XLIONFOSSA-N 452.507 3.025 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 408655696 LTNMQBNKHVVEIN-SFHVURJKSA-N 468.506 3.187 0 40 JGAB CCOc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 408697333 JCOSVSYWPWVINZ-DHZHZOJOSA-N 483.634 3.341 0 40 JGAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1 408703225 OZTFAGSPAGZDPK-FQEVSTJZSA-N 487.622 3.397 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2CCCN21 504698540 NQLABAYKZOEHRK-XMODTWTHSA-N 480.362 3.497 0 40 JGAB biogenic COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cn2cc(C)cn2)Cc2cc(F)ccc21 643573362 YUWIDPRKAUXLCY-UHFFFAOYSA-N 487.620 3.091 0 40 JGAB CC(C)(C)N1C[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3C2=O)CC1=O 1616044611 HZWBFXUSOQFXID-TZIWHRDSSA-N 453.970 3.423 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 891931 IZWMBVAMIOUHPC-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB O=C(c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)N1CCOCC1 1454397 BSHWWXGGHAAGSL-GOSISDBHSA-N 475.364 3.346 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1F 1745156 ZRPFIDLBYYPRBM-DPWKNNTCSA-N 487.350 3.310 0 40 JGAB Cc1nn(-c2ccccc2)c2c1cc1c(=O)n(C)c(=O)nc-1n2-c1ccc(Br)cc1 2213993 MJXARTJEIHLLAZ-UHFFFAOYSA-N 462.307 3.446 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1cccc(OC)c1 8438995 PJGDJEVGYPNDSE-YVVITCHPSA-N 497.576 3.339 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2C)NC(=O)N[C@@H]1c1ccccc1 9127849 MYNNJDKHTNHOHU-OAQYLSRUSA-N 463.563 3.369 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)c(Cl)c1)c1ccccc1 9225834 BMMGHWJSTUAGRD-OAHLLOKOSA-N 487.965 3.496 0 40 JGAB CCn1c(SCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9285046 WVMYUDJTOSFIQX-UHFFFAOYSA-N 464.535 3.001 0 40 JGAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC 9295440 JLDFXZKIPFULAW-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9356141 KHROWHYUOFQNIR-UHFFFAOYSA-N 491.997 3.239 0 40 JGAB O=C(CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O)Nc1ccc(OC(F)(F)F)cc1 9419154 KPJSHVUSUHSJLF-UHFFFAOYSA-N 476.455 3.110 0 40 JGAB COc1cccc(CNC(=O)CCCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)c1 9431517 YGLXJZNHCZNLBK-UHFFFAOYSA-N 453.568 3.409 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C(C)(C)C)ccc1OC)c(=O)n2Cc1ccccc1 9492525 GLCMALQUSXXLMU-UHFFFAOYSA-N 489.576 3.373 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(Cc4cccs4)C3=O)[C@@H](c3ccco3)C2)cc1 9503788 WMHABRUNHFFIFD-LJQANCHMSA-N 476.514 3.318 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1cccc(F)c1 9665358 CIMVFDSMROFGFB-UHFFFAOYSA-N 454.479 3.373 0 40 JGAB COc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 9713296 SSVOBECWSLSGAX-UHFFFAOYSA-N 498.587 3.300 0 40 JGAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9733504 FNEDCDQNSDTBGI-UHFFFAOYSA-N 478.423 3.417 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccc(F)cc2)c(C)c1 9745959 XZCBJALBXKFVLS-QFIPXVFZSA-N 489.613 3.117 0 40 JGAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9783791 QRFAIZVTKSNVCP-UHFFFAOYSA-N 474.952 3.093 0 40 JGAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9963862 YFFCUUUIXTVFOF-UHFFFAOYSA-N 467.529 3.440 0 40 JGAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1NS(C)(=O)=O 10365927 ITEZYHXEQAILPQ-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC 12296616 RYAFZDGPOMVMNZ-UHFFFAOYSA-N 455.463 3.485 0 40 JGAB biogenic COc1ccc2nc(NC(=O)CSc3nnnn3-c3ccc(OC)c(OC)c3)sc2c1 12468489 HFUFRUKWBBGWJJ-UHFFFAOYSA-N 458.525 3.029 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(F)c2)CC1 12527696 ZSRCRKJNKLJLJB-UHFFFAOYSA-N 474.602 3.395 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccc(Cl)s2)CC1 12599133 UKQOHEKGCHGFPH-HNNXBMFYSA-N 474.073 3.208 0 40 JGAB CN1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3Br)cn2)CC1 12755693 LYLHXPSUUCZBEA-UHFFFAOYSA-N 484.192 3.376 0 40 JGAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)NCCCO)c(C)c32)c1C 12890369 AFXNEIWDAWZQNW-LJQANCHMSA-N 470.566 3.345 0 40 JGAB biogenic CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccc(OC)c(OC)c1)C2=O 12916479 AYCZLGYHGFEHAI-UHFFFAOYSA-N 459.587 3.280 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc(NC(=O)C4CC4)cc3C)CC2)c(C)c1 12922458 AQSACKIGRUWKPS-UHFFFAOYSA-N 461.609 3.169 0 40 JGAB CCN(CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Cc1ccc(Br)s1 12984779 HDCLCJDTXFIJFU-AWEZNQCLSA-N 475.430 3.141 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O 13041702 DSYLZEHNOXOFMR-UHFFFAOYSA-N 450.539 3.391 0 40 JGAB O=C1COc2ccc(C(=O)COC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2N1 13042511 SSQJWJFOUQZNLA-JOCHJYFZSA-N 488.496 3.281 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4ccc(C)cc4C)c3=S)CC2)cc1 13070785 ABEJQPKHBWVWAV-UHFFFAOYSA-N 457.625 3.293 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 13669838 GSWFDTOCOIRIFY-UHFFFAOYSA-N 455.330 3.031 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCc2ccccc21 15019645 ACNFZGDAIYWUSQ-UHFFFAOYSA-N 485.635 3.254 0 40 JGAB COc1ccc(Cc2nn3c(SCC(=O)Nc4ccc(C)c(C)c4)nnc3nc2O)cc1 15882080 FRCFCBYECJTLAE-UHFFFAOYSA-N 450.524 3.172 0 40 JGAB CC(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)(c1ccccc1)c1ccccc1 16176698 XGTVRJHRFYZMSA-UHFFFAOYSA-N 464.587 3.444 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1 16832213 SXEIBWOSQIXKNR-UHFFFAOYSA-N 455.536 3.017 0 40 JGAB Cc1ccn2c(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)nc2c1 18958730 MMCFLMQORYOKKX-GOSISDBHSA-N 489.553 3.500 0 40 JGAB COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19221877 WJVMQFWNQDXMNP-DEOSSOPVSA-N 487.608 3.498 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)N2CCOCC2)cc1 19795868 HHCOJIISVQNCEW-VWLOTQADSA-N 485.540 3.299 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 19825660 YFYIVLRJSQKAFV-UHFFFAOYSA-N 494.617 3.154 0 40 JGAB CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19909560 LCMYYCIAJLYYKF-UHFFFAOYSA-N 452.960 3.282 0 40 JGAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008569 RAXBVPUSLLLNNG-HSZRJFAPSA-N 468.575 3.218 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCCSCc2ccccc2F)S(=O)(=O)N(C)C)c1 20244361 NFJWCQNGDKOWJR-UHFFFAOYSA-N 453.605 3.105 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1 20245124 AGIDSCKQBAVALX-UHFFFAOYSA-N 459.996 3.142 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 20611711 KHZCMGWSHOHJKU-YWNPBTLJSA-N 455.967 3.014 0 40 JGAB biogenic COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccccc1Cl)C2 20716222 OBNLVUMTKYJGON-CQSZACIVSA-N 487.965 3.031 0 40 JGAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1 20894413 RCUHZISFNIYTKG-LLVKDONJSA-N 465.582 3.057 0 40 JGAB Cc1cccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 21884454 DIKNNHGEFIPAGP-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3ccccc3Cl)nc12 23126051 LRXWWKSDQLKTMG-UHFFFAOYSA-N 465.941 3.112 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)c1 25517477 UCTPQRHSFGOBJH-UHFFFAOYSA-N 460.534 3.365 0 40 JGAB Cn1c(SC[C@@H](O)COCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3 29807349 RPJHCNFHISRKHD-AWEZNQCLSA-N 460.577 3.272 0 40 JGAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCN(C)CC3)c2)cc1Cl 32740441 RSHSTBAALIXVGT-UHFFFAOYSA-N 482.002 3.006 0 40 JGAB CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1 32924986 UAHIYAWMVZKERK-FQEVSTJZSA-N 457.596 3.136 0 40 JGAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12 33292067 SWHBSFWEHKPCPH-OAHLLOKOSA-N 496.568 3.219 0 40 JGAB COc1ccc(CCNC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 33325551 SBGGKFDKRXQCSG-HXUWFJFHSA-N 453.564 3.199 0 40 JGAB COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H](C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 33714262 GALSPACHYSGICK-VYLBZKDRSA-N 452.544 3.371 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccc4c(c3)OCCO4)C2=O)cc1OC 34848915 WOILSRBOBSESOT-HYARGMPZSA-N 498.557 3.260 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Oc1ccccc1 34872871 QHAYNQOUVAQQJM-UHFFFAOYSA-N 457.577 3.485 0 40 JGAB O=C(CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1)Nc1ccccc1Cl 35414268 NBAYJEJMLVKIDI-QFIPXVFZSA-N 494.979 3.057 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1c2ccccc2OC[C@H]1c1ccccc1 36437908 TXDPTIGXDPDNTL-NRFANRHFSA-N 483.615 3.221 0 40 JGAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 38756052 XHMLSHKCWIGAAT-CQSZACIVSA-N 455.374 3.410 0 40 JGAB COc1ccc(CN(C)C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1OC 38772507 UZPWMMUMZZENAA-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(C(=O)Nc2nccs2)CC1 40146961 MOBKTTREXTXXMS-SFHVURJKSA-N 461.563 3.127 0 40 JGAB Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1 41077552 VKQZHWDUWYOZIZ-UHFFFAOYSA-N 459.575 3.393 0 40 JGAB COC(=O)c1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(OC)cc4OC)c32)cc1 49543215 NYVPAQWAZXGZPQ-INIZCTEOSA-N 450.447 3.453 0 40 JGAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2Cc1ccccc1Cl 56952745 XWCDRPLMTBXMHR-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N(C)C3CCCCC3)c2=O)c1 57486446 NJKHSQSXBBOBMT-UHFFFAOYSA-N 455.580 3.463 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)N1CCN(c2ccccc2F)CC1 67218163 BPQIZIOSSUNWTG-UHFFFAOYSA-N 498.967 3.355 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 67219115 XYGWCNRCMXVUNK-UHFFFAOYSA-N 483.488 3.119 0 40 JGAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102811159 TVPJJCKVEBUKCR-HZVDNRATSA-N 480.542 3.346 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)c1 103970258 KIKDDVCCAJMUKJ-TWVWUCKLSA-N 483.030 3.115 0 40 JGAB C/C=C(/C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)[C@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12 104085701 LYTPVRMVQVQYGM-AZIIOEANSA-N 450.572 3.270 0 40 JGAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O)Nc1ccccc1 205873317 QXUDKGKABWDNDO-XSFVSMFZSA-N 465.531 3.363 0 40 JGAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222805037 WQFXICZIQJBWLQ-SFHVURJKSA-N 494.419 3.238 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 222885468 ZYHHURCRHFMTBI-QHCPKHFHSA-N 458.555 3.423 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1nnc(SCc3ccccc3)s1)O2 222902668 KSWYJBWBJXXQQI-KRWDZBQOSA-N 476.605 3.305 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 222964513 PEMPEIAPEWLHRJ-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc1 223053385 RHCVXDVIOGELJK-CRAIPNDOSA-N 481.553 3.028 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223438851 COQZVQFPVSVHAT-HBMCJLEFSA-N 471.573 3.189 0 40 JGAB CCOC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)ccc1Cl 223480756 OEAIVWGESRPOCG-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 223853820 LBSNRBYIQVGRPR-CQSZACIVSA-N 471.000 3.019 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)OCCO2 224438415 WWGDXGHDVVBWME-UHFFFAOYSA-N 480.955 3.034 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225357730 WUHZSRZMYFBOSA-VQTJNVASSA-N 489.638 3.102 0 40 JGAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)cc1 225648999 GUHHUTUMRJTWOT-UHFFFAOYSA-N 476.530 3.089 0 40 JGAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)Cn3c(COC)nc4ccccc43)ccc2c1N 257324656 WPPRBSSTQRORIG-SFHVURJKSA-N 492.605 3.488 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408654899 BXNGAAIITRGOOY-FJFAMUBHSA-N 474.557 3.428 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)cc1 408672595 VMPIVUFBMXGHMS-XGRCMKMKSA-N 460.486 3.109 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(C)cc2)cc1 409055845 QHFUZIRKTMCIRV-DQEYMECFSA-O 457.554 3.086 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409059347 WOFXIHNLTSMBDB-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2C)c1 409126914 GJHFQFNMJFHNEY-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB c1ccc(CN2CCN(Cc3ccnc(N4CCCCC4)n3)C[C@@H](Cc3cnccn3)C2)cc1 585262017 YCODIIJQMMWPDP-DEOSSOPVSA-N 457.626 3.434 0 40 JGAB Cc1cccc(OC[C@]2(O)COCCN(Cc3cccc(OCCn4ccnc4C)c3)C2)c1 585274872 PZPFLPKNUOEVCT-AREMUKBSSA-N 451.567 3.221 0 40 JGAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)C2CCC(F)(F)CC2)CC(=O)N1 643559588 ZBFVSMZCKKOJCZ-HNNXBMFYSA-N 485.959 3.401 0 40 JGAB O=C1N[C@H](C(F)(F)F)CC[C@@H]1C(=O)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 1647856951 NLFRVWDNYCBWBR-WMZOPIPTSA-N 450.436 3.446 0 40 JGAB O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2C[C@H](c3ccccc3)CC2=O)c1 1080952 HKHWCZRRFQDEED-QGZVFWFLSA-N 468.560 3.373 0 40 JGAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)C2)ccc1-n1cnnn1 1347060 VEUCAFJUMNLYPQ-HNNXBMFYSA-N 494.499 3.029 0 40 JGAB CC(C)Cn1c(N)c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(=O)n(C)c1=O 2630111 IAPJQOCRBRYGCS-UHFFFAOYSA-N 481.603 3.432 0 40 JGAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 2638675 ZNAUSMOLBUJZMQ-UHFFFAOYSA-N 459.940 3.126 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(OC)cc2OC)c1 3344029 DCULHXSHICZVRE-UHFFFAOYSA-N 469.943 3.427 0 40 JGAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)cc1 4235577 JMCQQYRXWYBCBA-WJFTUGDTSA-N 466.412 3.227 0 40 JGAB biogenic,in-vitro O=C(C[C@@H]1Sc2ccccc2NC1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8777464 DHZAFFWCYJZYIS-FQEVSTJZSA-N 472.526 3.016 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(c2ccccc2)c2nc(C)cs2)c1 8825414 JKIHZFGTPVVAFH-UHFFFAOYSA-N 460.581 3.009 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c12)OC(C)(C)CC3 8877804 IBENKYZBPCCSEN-MSOLQXFVSA-N 490.556 3.391 0 40 JGAB biogenic CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccc(OC)cc2)cc1 9075796 ONJCHTUNLNIUNT-OAQYLSRUSA-N 483.590 3.261 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)CC(=O)Nc1cccc(F)c1 9125367 LRBQTQJKDIHXLD-UHFFFAOYSA-N 497.548 3.296 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2n1 9199524 AASLLBMBBSCSMF-SJLPKXTDSA-N 458.609 3.139 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1 9244812 IOSRBKFYBIXFTN-OAQYLSRUSA-N 478.318 3.479 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1S(=O)(=O)N1CCCCC1 9402772 GTSAJUGIJOOUHE-UHFFFAOYSA-N 486.623 3.091 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ncc(Cc2ccc(F)cc2)s1 9464411 QWIGAAHTTNKBFE-UHFFFAOYSA-N 475.567 3.455 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1 9516596 MENWFCFFQDJLGP-FQEVSTJZSA-N 458.971 3.377 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9582989 GPJZQSWHILOSRX-UHFFFAOYSA-N 453.524 3.217 0 40 JGAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9846606 OJHPRNURDZBIPW-INIZCTEOSA-N 497.668 3.034 0 40 JGAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 9957088 IQGFKOHETFSVLJ-MHECFPHRSA-N 499.589 3.408 0 40 JGAB CCOc1ccc(/C=C/C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 10113925 GLPNLBNLOVWBPC-AWNIVKPZSA-N 471.579 3.026 0 40 JGAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccco2)c2ccccc23)c1 10272435 INNSXGPNMRHVSC-VWLOTQADSA-N 461.543 3.492 0 40 JGAB Cc1ccc(-n2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3c(=O)[nH]cnc32)cc1 12462151 VMQPGXPKNMZYIA-UHFFFAOYSA-N 450.911 3.371 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1Cl 12686560 IQDYTKGEQIROEW-AWEZNQCLSA-N 457.914 3.241 0 40 JGAB COc1ccc(CNC(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1OC 12769073 YZSNQUBZAHLFGJ-UHFFFAOYSA-N 495.482 3.094 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cn1c(=O)n(C)c2ccccc21 12791818 WLIYRHVPIWRAJD-UHFFFAOYSA-N 454.836 3.109 0 40 JGAB Cc1ccc(-n2nnn(CN3CCNC(=O)[C@H]3c3c(C)nn(-c4ccccc4)c3C)c2=S)cc1 12927185 CLJKKBRFDSYKNO-JOCHJYFZSA-N 474.594 3.040 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2cccc(-n3cnnn3)c2)cc1OC 13130876 WDGIXFWAYGPTSG-HXUWFJFHSA-N 490.545 3.498 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(N(Cc4ccc(F)cc4)S(C)(=O)=O)cc3)ccc21 13683371 KRVWXZDTQVXIKP-UHFFFAOYSA-N 482.537 3.235 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14124411 LYLOUWHDZVDMIJ-LJQANCHMSA-N 481.622 3.390 0 40 JGAB O=C(COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)Nc1ccc(CN2CCOCC2)cc1 14145297 SAFCOEOMVQWUKP-UHFFFAOYSA-N 480.561 3.284 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n1Cc1ccccc1 14250664 MNQYMXRGXMUYTR-UHFFFAOYSA-N 493.589 3.175 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1Br 14276849 QLIWGMVNILZRAX-UHFFFAOYSA-N 491.411 3.253 0 40 JGAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1 15019772 CALGSVJINSWISD-UHFFFAOYSA-N 456.553 3.124 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)CC1 15867729 BBVQNCNXUWJHMH-UHFFFAOYSA-N 470.595 3.241 0 40 JGAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12 19941531 DPVHVCVPZGHZSV-QHCPKHFHSA-N 487.564 3.079 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2cccnc21)Nc1cccc(C(F)(F)F)c1 20356843 NSJNAZQBIRTIMW-UHFFFAOYSA-N 468.435 3.458 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 20405083 KOFURCFKJZWHAT-UHFFFAOYSA-N 491.923 3.358 0 40 JGAB CN(CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@H]1CCS(=O)(=O)C1 20679812 MBFJEUQRGZJWMP-INIZCTEOSA-N 453.358 3.299 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1 21016983 OQRDXOMUXLJBET-UHFFFAOYSA-N 453.476 3.062 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 21742670 VDBLVMSNRUABLE-AHNJOYRPSA-N 469.582 3.192 0 40 JGAB O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22740533 RNDTVTPVRRTOIF-UHFFFAOYSA-N 483.366 3.381 0 40 JGAB C[C@H](NCC1(N2CCOCC2)CCCCC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 23300478 SFRIUNGBIWNBCW-INIZCTEOSA-N 468.520 3.004 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc4ccccc4s3)C2)cc1 24073716 DDAWMMRAAHOYKL-INIZCTEOSA-N 459.593 3.364 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 24600987 NVERQPBBHYRXSA-QFIPXVFZSA-N 468.355 3.491 0 40 JGAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 24832784 YSKLEZNDYPRQHI-UHFFFAOYSA-N 479.602 3.324 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325564 AUAPPPHNVSHDKV-QFIPXVFZSA-N 482.581 3.320 0 40 JGAB CC(C)Cc1ccc([C@@H](C)NC(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1 34878685 CAAOKHYTUWERCA-LJQANCHMSA-N 490.695 3.186 0 40 JGAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(N)=O 34920828 PWNKUEINRLNTLC-UHFFFAOYSA-N 487.173 3.446 0 40 JGAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 35392921 XVIZGAWULKQYGE-UHFFFAOYSA-N 462.575 3.075 0 40 JGAB COC(=O)c1nn(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1Cl 48275229 OAPBOBIJNUNDNA-UHFFFAOYSA-N 452.264 3.478 0 40 JGAB COc1cccc(N2CCN(C(=O)c3nnn(-c4cccc(OC)c4)c3-c3ccncc3)CC2)c1 67262950 SHLPMOXBGCOUCG-UHFFFAOYSA-N 470.533 3.309 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 67694990 AEOKBCYCFSQIIF-UHFFFAOYSA-N 477.542 3.315 0 40 JGAB CCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 71980188 SVLSXVRTSASUBP-CQSZACIVSA-N 454.367 3.462 0 40 JGAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(ccn2CCN(C)C)c1 78720184 NXEIBBBZLPXQMH-OAQYLSRUSA-N 481.622 3.439 0 40 JGAB O=C(c1nnn2c1CO[C@@H](c1ccc(Cl)cc1)C2)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1 97123317 BOACPAVHVIYQHO-JOCHJYFZSA-N 491.979 3.219 0 40 JGAB O=C1CCc2cc(S(=O)(=O)NCC3(Sc4ccccc4)CCOCC3)cc3c2N1CC3 98214547 DIUNXQAHORNLNQ-UHFFFAOYSA-N 458.605 3.142 0 40 JGAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 100793931 AWDRATDZQPNJFN-LCLNWPTNSA-N 499.714 3.397 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O 222622510 AHPSPEUBQBXIOT-QFIPXVFZSA-N 491.629 3.486 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)s1)c1ccccc1Cl 222723834 AHDVLBXJMLXYLY-UHFFFAOYSA-N 477.955 3.371 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222876691 GEFJRARQNXXCEJ-QFIPXVFZSA-N 493.629 3.396 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223100302 NOTPCEBQEUGPQH-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223157402 NWZQHQPRUMYAHB-OAQYLSRUSA-N 477.602 3.314 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223528898 STJJPQREVXKOEP-NRFANRHFSA-N 473.639 3.137 0 40 JGAB CCc1ccc(CC)c(CNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1 223602533 RIAVXGKRUSNSRR-UHFFFAOYSA-N 464.031 3.331 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224201858 ZZWJGEJKJTWVDB-IBGZPJMESA-N 494.057 3.458 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 224405747 TWNYGDXPUBNGSH-UHFFFAOYSA-N 478.958 3.068 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225031442 ACEUUUBWGBTHFE-RTBURBONSA-N 477.602 3.232 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225186654 QIQQGGSTRWSGTJ-QHCPKHFHSA-N 473.639 3.258 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1 225241428 AGXZMFBXVRTVNS-OAQYLSRUSA-N 466.559 3.455 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)C2)cc1 225526156 ZDWMXJOXEVLNFN-LJQANCHMSA-N 455.580 3.470 0 40 JGAB O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225543209 NMAIWIHECIQUFX-IBGZPJMESA-N 460.571 3.091 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc5c(c4)CCN5S(C)(=O)=O)cc32)cc1 225842769 SESBCOYQVXXFPK-UHFFFAOYSA-N 491.569 3.473 0 40 JGAB O=C1CS[C@@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 226756996 HTQOIQSZVXXUOG-NRFANRHFSA-N 463.481 3.275 0 40 JGAB COCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@H]1CCCO1)C(=S)N[C@H]2c1ccccc1 252445396 NNWVVUBJPMZOIY-PUHATCMVSA-N 478.618 3.085 0 40 JGAB CC1(C)CCC2(CCN(c3ncc(C(=O)O)c(CCc4ccccc4)n3)CC2)CN1S(C)(=O)=O 257320212 VVUGQHFIDQFMSO-UHFFFAOYSA-N 486.638 3.381 0 40 JGAB COc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260764485 UENBVPDEXWUEHW-HXUWFJFHSA-N 489.638 3.183 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260874955 BJXZHNKYVHXNFZ-HOTGVXAUSA-N 499.555 3.202 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC3(c4ccccc4)CCOCC3)C2)cc1 260890372 CSAPUCLFOZUFBY-NRFANRHFSA-N 456.608 3.260 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3cc(C)ccc32)cc1 260905737 RZZCAILSYCBDAE-DFBJGRDBSA-N 494.569 3.216 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(Br)cc1 408586688 AYNIQMYBPUJDKP-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2)c1 408635711 HQWVLLFIIBADLS-UHFFFAOYSA-N 476.551 3.226 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 408659254 KJEKORJSAUWTBY-HVETUWLQSA-N 460.486 3.109 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1OC 409114999 JKPUTKBWCDXERF-GOOXQAOHSA-N 475.614 3.421 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1 409163056 LHFXRAIIFFPRLH-HNNXBMFYSA-N 471.558 3.331 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@H](C4)CN4C(=O)CCC[C@H]54)c12)OC(C)(C)CC3 524730079 UYJNVGGQHLGTTG-WSTZPKSXSA-N 494.588 3.443 0 40 JGAB biogenic O=S1(=O)C[C@@H](O)[C@H](Nc2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)C1 575423079 NUYOVNJAYYYNOG-FGZHOGPDSA-N 464.609 3.105 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3c(N4CCCCC4)nc(Cl)nc31)CC2 604404444 HEKCZVHXEVIVKP-UHFFFAOYSA-N 470.961 3.072 0 40 JGAB biogenic CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnn(C)c3)CCO2)C1=O 643555784 FIWBLCLSKUEZSH-AREMUKBSSA-N 468.598 3.065 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2cnn(C)c2)Cc2cc(F)c(F)cc21 643581347 MPBCYIHWALZANR-UHFFFAOYSA-N 461.557 3.128 0 40 JGAB O=C(COc1cc(F)ccc1F)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555740 GOJOZADGGOUUSG-AJTFRIOCSA-N 493.510 3.162 0 40 JGAB O=C(COc1ccc(Br)cc1)N1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1 1614701407 DXFLTHNYBLZHBM-UHFFFAOYSA-N 499.394 3.343 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1cccs1 707525 YMRTVQVJQDEDTR-FJJYYWMZSA-N 460.964 3.219 0 40 JGAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 798838 JUCZGGZAFSRTKU-UHFFFAOYSA-N 483.981 3.175 0 40 JGAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1 930612 ORNKKOLQYKXOEW-MRXNPFEDSA-N 489.623 3.451 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 931258 JSBCMBQUSGNPEZ-UHFFFAOYSA-N 450.626 3.361 0 40 JGAB COc1ccc(-c2ccc(-c3nnn(CC(=O)NCCc4ccc(OC)c(OC)c4)n3)cc2)cc1 1223065 ONZGXNNDXXGFMB-UHFFFAOYSA-N 473.533 3.392 0 40 JGAB COc1ccc(OC)c([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1 1376268 VFXVWQQZGBJGAV-RUZDIDTESA-N 489.532 3.090 0 40 JGAB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Br 2809321 JBYUYUBRTHGVIE-NMWPEEMBSA-N 454.683 3.153 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1 2975379 UKYPZJXNBVYHSP-UHFFFAOYSA-N 486.981 3.489 0 40 JGAB COc1ccc(CN2CCOCCOCCN(Cc3ccc(OC)cc3)CCOCC2)cc1 6973581 YYQQXERIAVHJKM-UHFFFAOYSA-N 458.599 3.071 0 40 JGAB CCCCN(C(=O)CSc1ncnc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8825302 SOWJXSWRUOAONV-UHFFFAOYSA-N 490.589 3.036 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1 8883310 VWIQBDZKSGMRPN-UHFFFAOYSA-N 498.601 3.369 0 40 JGAB C[C@H]1CC(=O)c2c(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)ccc(F)c21 9050971 KOWWVHKLRBPLFB-LBPRGKRZSA-N 467.902 3.409 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(Nc2ccccc2)s1 9127633 SSDBJFZMDJSRRF-UHFFFAOYSA-N 479.609 3.271 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1 9284384 NDZVMQPRBMWRGG-VWLOTQADSA-N 454.523 3.431 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9467699 HXJHFGKJTJDYJQ-RTBURBONSA-N 466.003 3.010 0 40 JGAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccc2c(c1)OCO2 9569061 OOYPYUNJFDLBOP-UHFFFAOYSA-N 469.910 3.137 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2cccs2)cc1F 9742776 KAZAOHFBXAHOSH-MRXNPFEDSA-N 461.583 3.451 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)C1=O 9970955 ZPHMLMRENXMELV-VWLOTQADSA-N 492.557 3.076 0 40 JGAB Cc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 10213006 QZMYDAQBEOLZNC-FQEVSTJZSA-N 450.564 3.347 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 10229452 XZBPURZYNNUSCF-ZDUSSCGKSA-N 478.475 3.254 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1 11717322 XMYAWVCKINFMOK-DEOSSOPVSA-N 482.606 3.026 0 40 JGAB CCc1ccc2oc(C(=O)N(Cc3ccc(OC)c(OC)c3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 12062527 KEBAOSQDBYDXOU-SFHVURJKSA-N 485.558 3.202 0 40 JGAB COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@]1(NC(=O)c1ccccc1F)C(F)(F)F 12402707 QMCOSTMOGVUZEF-QFIPXVFZSA-N 464.415 3.389 0 40 JGAB COC(=O)c1sc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)nc1C 12474609 UQLBAVYDHOSRCB-UHFFFAOYSA-N 470.536 3.264 0 40 JGAB C[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)C[C@@H](C)O1 12528399 RKGHUVOJVZMMDP-HDICACEKSA-N 478.014 3.100 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](CC(C)C)N3CCOCC3)c2)cc1 12560548 ANEQLWLKODUGMG-JOCHJYFZSA-N 489.638 3.363 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 12787198 BWLYMDAYLJUGQZ-CQSZACIVSA-N 455.374 3.394 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 12808947 ZOBFPKRANDJVNM-ROUUACIJSA-N 457.596 3.284 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1 12848387 VGHNCINBTLPDNW-NRFANRHFSA-N 460.552 3.225 0 40 JGAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12909541 XSAKGNWICOEKJV-UHFFFAOYSA-N 486.560 3.250 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C 12999536 WXJBVOYNMDNCKT-UHFFFAOYSA-N 485.631 3.314 0 40 JGAB O=S(=O)(NCCCCOc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13097800 CCONNUNTXXQCCA-UHFFFAOYSA-N 473.016 3.262 0 40 JGAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)Cn1c(C)csc1=O 13100803 SWPCSJMTMJWUFI-UHFFFAOYSA-N 460.533 3.305 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)CC2 13108211 XRANNMCVYDNJPB-RVDMUPIBSA-N 470.591 3.301 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@@H](C(=O)NCc2ccccc2)C(C)C)cc1 13502936 WYMBKVUDEOJHGP-RUZDIDTESA-N 497.617 3.236 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 14086513 CPUMVYGIYPIYFR-QFIPXVFZSA-N 480.542 3.189 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14124415 LYLOUWHDZVDMIJ-IBGZPJMESA-N 481.622 3.390 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCOCC3)CC2)c(C)c1 14167617 ZFLXBAHFDUYDPN-UHFFFAOYSA-N 499.677 3.161 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 15184811 UTDLWBWQEHXBBX-UHFFFAOYSA-N 470.503 3.146 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 16091735 FUVGMBVZMLOSHD-UHFFFAOYSA-N 455.168 3.175 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O 16444579 JCESRUFNIDXXHQ-UHFFFAOYSA-N 455.463 3.485 0 40 JGAB NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19169968 AIANUAMCSZZJRU-UHFFFAOYSA-N 463.603 3.200 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1 20020384 VEHKNDDEEPYKGJ-UHFFFAOYSA-N 486.546 3.208 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N(Cc2ccccc2F)C2CC2)CC1 22925290 FRERSSNBSSCWSO-UHFFFAOYSA-N 452.574 3.190 0 40 JGAB COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22929175 GIGXMWMBNCUOJM-HHHXNRCGSA-N 498.587 3.366 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1OC 23131153 VEZADWPSLXEASO-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 23156352 DRKDLLJXRPWPRP-XMMPIXPASA-N 472.520 3.328 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)c1ccc(CNC(C)=O)s1 23274138 WFIPRFNOFRCQDJ-QGZVFWFLSA-N 483.011 3.315 0 40 JGAB COc1cccc([C@H](NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c2nccn2C)c1 24837400 BFTZWHWWRWFIKH-IBGZPJMESA-N 473.316 3.237 0 40 JGAB Cc1cc(=O)c(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)nn1-c1ccc(Cl)cc1 24977280 SWYXGNPWTIWLTM-UHFFFAOYSA-N 482.949 3.500 0 40 JGAB O=C(NC[C@H](c1ccccc1)N1CCOCC1)c1cc(=O)c2cc(Br)ccc2o1 28291745 SZMMROLORPGTKK-GOSISDBHSA-N 457.324 3.359 0 40 JGAB Cc1cccc(-c2nnc([C@H](C)OC(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)o2)c1 32741702 JNOLPMPXCAMWNG-INIZCTEOSA-N 497.577 3.419 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1 32891170 VROVQESFGSVWJH-SFHVURJKSA-N 476.643 3.047 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 33939839 LZMLSLOEAKZURG-VAUXNZGVSA-N 485.669 3.471 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCC[C@H](C)[C@H]1C)c(=O)n2Cc1ccccc1 34868391 WEFVLLVZTUHAGJ-ZVDOUQERSA-N 465.598 3.005 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)cc1OC 36128078 FGGMMLSEHBRAEW-WBVHZDCISA-N 450.532 3.121 0 40 JGAB CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc2ccccc2c1 39986879 BWQODMAPXMRGPJ-UHFFFAOYSA-N 456.564 3.227 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2Cc1cccc(Cl)c1 56952768 LOEDULBAKCQSDV-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478359 OBAYTSIWCYQADX-HSZRJFAPSA-N 468.985 3.329 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478418 OJWYDQOUHWXNRL-DEOSSOPVSA-N 454.615 3.370 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3cc(C)ccc3C)CC2)nc1N 67336267 HIDOARUFTGABKB-UHFFFAOYSA-N 488.013 3.497 0 40 JGAB O=C(COC(=O)COc1ccc(I)cc1)NCCc1ccc(Cl)cc1 72331013 GABDAMCWNBVMAF-UHFFFAOYSA-N 473.694 3.226 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 97931219 LIBGFZILODBWJA-ZWKOTPCHSA-N 497.309 3.391 0 40 JGAB COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n12 100870385 XMKMMFIVTQVXCG-LZCKLNPUSA-N 475.353 3.166 0 40 JGAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCC[C@H]3[C@H](C)NC(=O)OC(C)(C)C)n21 107090553 ZDZVLCAVFUMUDJ-WMZOPIPTSA-N 454.575 3.157 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1I 222683639 ARYNQNHLMCERPT-LLVKDONJSA-N 475.304 3.111 0 40 JGAB COc1cc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1OC(C)C 222871394 BAOPJHTWNUBRLK-CQSZACIVSA-N 456.511 3.232 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2cccnc2)cc1 222961098 JSSXCVSIYZHUCE-IBGZPJMESA-N 477.561 3.384 0 40 JGAB Fc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223151415 ZJUBVSJPZKIXTH-DHIUTWEWSA-N 451.571 3.316 0 40 JGAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)ccc1Cl 223615957 GCAAZCFZUOQHFA-UHFFFAOYSA-N 481.914 3.015 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223708680 OJMNFHPBNMARHE-BHIFYINESA-N 467.610 3.092 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1OC 223744730 VJCDVARZAJMVMY-AWEZNQCLSA-N 476.580 3.324 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224130188 UHLCMTKUNBDPJP-JOCHJYFZSA-N 473.639 3.485 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224622741 PLRMDMZPXHUNAH-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224662761 CTOFCHNSYMFMDC-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224735564 NGFKNDCEYCJZHP-GOSISDBHSA-N 480.030 3.212 0 40 JGAB Cc1ccccc1OCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225132900 FDNVVEIBDFZJGK-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 225201719 FXZLCZPMOSZWAE-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 225406740 LBZZGLSPFSEOGJ-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)s1 225424090 RDDYSUXYCVLJPT-INIZCTEOSA-N 462.578 3.163 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225542204 RMIQKSMDBDRJSJ-INIZCTEOSA-N 483.993 3.187 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 225711029 XQDXERAFPQMCPU-IIBYNOLFSA-N 461.584 3.407 0 40 JGAB COc1ccc([C@H](CC(=O)N2c3ccc(Br)cc3C[C@H]2C)NS(C)(=O)=O)cc1 225953158 PMKANCJSDVEJPK-ACJLOTCBSA-N 467.385 3.416 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cccc4[nH]ccc34)CCO2)CC1 257328922 XHQCQAZXKIJMBN-HHHXNRCGSA-N 480.584 3.121 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 260801475 ZBQQULUHEFKHMG-OYHNWAKOSA-N 476.595 3.406 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260801821 QNENEEJEIQAGEV-HXUWFJFHSA-N 485.650 3.491 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409066144 HGWBHRMYUKUGTG-LOSJGSFVSA-O 457.554 3.086 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(=O)O 409159443 ZWTGZWBUNFMCHX-VCHYOVAHSA-N 470.503 3.450 0 40 JGAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 409351480 UWCUSDVWJMCQFE-AWEZNQCLSA-N 453.524 3.044 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)c1OCC(=O)O 409361504 CRDSTJIOLJBIGV-VCHYOVAHSA-N 470.503 3.450 0 40 JGAB COc1cc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCn1cnnc1 585272292 SAUPGRXVTRSADV-UHFFFAOYSA-N 472.973 3.425 0 40 JGAB CC(=O)N1CCC(N2CC[C@H]3CC(=O)Nc4ccc(-c5cnn(C)c5)cc4OCC[C@H]3C2)CC1 1534646973 ZCCVGFUZBGOGEC-SFTDATJTSA-N 465.598 3.147 0 40 JGAB O=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)/C=C/c3cccs3)CC[C@]1(c1ccccc1)CC2 2055708259 YQBHJLGVYMSCQK-JHJFPORKSA-N 473.602 3.430 0 40 JGAB Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891522 NDBJTNLCLOZNOQ-UHFFFAOYSA-N 452.580 3.368 0 40 JGAB Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 930782 FJRKHRIOJGVGTR-UHFFFAOYSA-N 464.613 3.235 0 40 JGAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2130339 YJAXREVEYXNNRU-VFNWGFHPSA-N 478.501 3.485 0 40 JGAB biogenic NC(=O)c1c(NC(=O)COC(=O)c2cccc(I)c2)sc2c1CCCC2 3351964 AZJKESUCFRAWLH-UHFFFAOYSA-N 484.315 3.126 0 40 JGAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)N1CCc2ccccc21 3544601 XUZGYZQJPDZFFH-OAHLLOKOSA-N 462.955 3.259 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCCc1ccccc1)OCO3 6446470 MYOPTWMDJXFYKA-HXUWFJFHSA-N 465.575 3.355 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)NCC(C)C)n(C)n2)cc1OC 8635524 XJDJWUGNTSNWIE-SXLOBPIMSA-N 471.671 3.402 0 40 JGAB biogenic,in-vitro Cn1c(SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccccc1F 9119699 XVNCOQYGKUJRLE-UHFFFAOYSA-N 483.525 3.020 0 40 JGAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9130839 PLIGRIOGBUJDFX-UHFFFAOYSA-N 495.557 3.401 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@H](C)C3)c2)N(C)C)cc1 9283166 JLUAHVNIOBELFR-MBSDFSHPSA-N 459.612 3.149 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnccn3)ccc2OC)cc1Br 9493897 BQYKUVZCOKRLBY-UHFFFAOYSA-N 493.339 3.309 0 40 JGAB COc1ccc2nc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)sc2c1 9707930 VCAZDXZBMXWHFE-UHFFFAOYSA-N 461.609 3.372 0 40 JGAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1-c1ccccc1 9878455 BQSXUWNJJWIEKL-UHFFFAOYSA-N 477.506 3.209 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)Nc3ccc(C)cc3C)n2c1 11181833 ZJQFUTXXTZTRTJ-INIZCTEOSA-N 461.613 3.496 0 40 JGAB Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444303 AZPZBEIKTQTGOE-UHFFFAOYSA-N 492.499 3.214 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)C1 12855247 NHXXEOOQKFCLIE-SBHAEUEKSA-N 469.607 3.340 0 40 JGAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 12932960 YLIMRZLXAPMTHT-UHFFFAOYSA-N 481.317 3.487 0 40 JGAB O=C(COC(=O)Cc1cc(Cl)c2c(c1)OCCO2)Nc1cc(Cl)ccc1-n1cncn1 12962610 KDQKCDDHZPRWLK-UHFFFAOYSA-N 463.277 3.070 0 40 JGAB O=C(OCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 13103206 HWDZNNRZXAMWLE-KRWDZBQOSA-N 471.453 3.373 0 40 JGAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc3c(c2)OCO3)o1 13506669 QQCDRGYRGIIAEE-XMMPIXPASA-N 493.516 3.473 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1 13672439 FLBHQYPQICIELY-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB COCCn1c(SCC(=O)NC(=O)Nc2ccccc2F)nc2sc(C)c(C)c2c1=O 14094836 XQYAREFUPNCIDC-UHFFFAOYSA-N 464.544 3.301 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 14240389 NQEZWWXHJCRZEZ-UHFFFAOYSA-N 470.879 3.231 0 40 JGAB COC(=O)c1ccc(OC[C@@H](O)Cn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1 14289435 PJQVGMHQKVQXJM-FQEVSTJZSA-N 459.502 3.193 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3cccc(F)c3)cc2)cc1 15183820 NUJOJAZPGZOPNE-UHFFFAOYSA-N 469.538 3.235 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)c1C 16644549 WJLDOKXKCFVCAP-HXUWFJFHSA-N 459.587 3.192 0 40 JGAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 21786328 ULCSTRNJQZTKJS-GOSISDBHSA-N 472.494 3.081 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22227945 RPBAWORLOIDLKO-UHFFFAOYSA-N 487.043 3.481 0 40 JGAB O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24178354 HULYIDGZOACOMA-JXMROGBWSA-N 458.440 3.179 0 40 JGAB Cc1ccc(C)c(-c2csc(NC(=O)COC(=O)C3=NN(c4ccccc4)[C@H](C(N)=O)C3)n2)c1 24992381 FOBUWXPHZPPAMR-FQEVSTJZSA-N 477.546 3.029 0 40 JGAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 25974876 AOSZSAOORZSYON-UHFFFAOYSA-N 461.971 3.004 0 40 JGAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(NCC(=O)NCc3ccco3)c2c1C 29844490 GNYLRVGOVKYIGU-UHFFFAOYSA-N 471.583 3.484 0 40 JGAB COC(=O)c1sccc1NC(=O)Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O 35425191 QPQLEFWMPAMKFR-UHFFFAOYSA-N 475.486 3.323 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccccc1Cn1ccnc1 36395702 RDNDKZAMOGSMLA-UHFFFAOYSA-N 457.460 3.254 0 40 JGAB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCC(=O)N1CCC[C@@H]1c1cccs1 39983731 GKIBNOVHOABGRV-CLOONOSVSA-N 481.574 3.342 0 40 JGAB COc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(F)cc4)no3)c2=O)cc1 48985864 HZNPJVYOODKFGW-UHFFFAOYSA-N 450.451 3.460 0 40 JGAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 56896429 XLDRZXPTUCQBBH-HSZRJFAPSA-N 458.534 3.202 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)c1OC 67218253 YVZGARDUDCCNCO-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB O=C(Nc1ccc([C@H]2OCC(=O)N(C3CCOCC3)[C@@H]2CO)cc1)c1ccc(F)c(Cl)c1 72321544 HILAUOCEZCDURL-IFMALSPDSA-N 462.905 3.171 0 40 JGAB biogenic,in-vitro COc1cccc(/C=C\C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 96557779 UQZDKTGAWPSPJH-NXVVXOECSA-N 482.540 3.422 0 40 JGAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(C(N)=O)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 96793139 GWQUOVSOHSQISO-NJYVYQBISA-N 453.495 3.189 0 40 JGAB Cc1ccc(N2CCN(CC(=O)Nc3sc(C(N)=O)c(C)c3C(=O)OC(C)C)C[C@H]2C)cc1 102650918 KWKLQDSRAMVHGX-MRXNPFEDSA-N 472.611 3.178 0 40 JGAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 145919327 RHXWPJDQKFWGFM-HSZRJFAPSA-N 471.557 3.360 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222529944 LUPMKBZQNPMKCD-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1cccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c1 222536963 AEWDMSKRKVFSJG-HNNXBMFYSA-N 452.960 3.421 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1 222549220 HPUCGCSTTPMIKX-IBGZPJMESA-N 474.579 3.149 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222628856 OSXLANLYLVIERH-IBGZPJMESA-N 477.602 3.152 0 40 JGAB COc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 223748284 QQYDJJKNCWYHBU-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223810002 HWIBBYFJVYKPFU-IBGZPJMESA-N 489.613 3.376 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1 224895660 URWVVTINULPWEY-UHFFFAOYSA-N 458.631 3.480 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccccc1F)S(C)(=O)=O 225116623 BKUZMFLJOYSNPK-OAHLLOKOSA-N 451.545 3.405 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225179057 CBTAZXNZAJIQPE-IBGZPJMESA-N 491.629 3.488 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225580570 DXLIOIBBLQSWJG-KNQAVFIVSA-N 499.633 3.252 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCOC1CCCCC1 225665998 VXPPEGWNLLSUSS-UHFFFAOYSA-N 452.617 3.268 0 40 JGAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1 225934195 VPVGWEVLSPKETN-UHFFFAOYSA-N 474.015 3.394 0 40 JGAB Cc1ccc(OCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256028011 NWVNYSGZRPZWBS-LADGPHEKSA-N 475.497 3.346 0 40 JGAB CC(C)(NC(=O)c1ccccc1F)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCC(=O)N2)C1 257305344 SPOGBVRBEBQHBM-UQBPGWFLSA-N 455.505 3.138 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 260705149 JVKRLXWDJYHHRV-HSZRJFAPSA-N 491.629 3.486 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(SC(C)C)s3)C2)cc1 260770284 RTKVSHZQRSURRW-ZDUSSCGKSA-N 456.615 3.087 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261092426 UJCQANGVOMFALE-OALUTQOASA-N 477.602 3.087 0 40 JGAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)C1 408616339 XTYYNBYBLCHRRQ-QGZVFWFLSA-N 473.957 3.172 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1C 408661921 WLMJXGIZDOKHGK-HNNXBMFYSA-N 478.332 3.285 0 40 JGAB CCOc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O 409024931 ZIIFUTOYMLCUHJ-CXUHLZMHSA-N 474.311 3.393 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(OCC(=O)OCC)c2)C1=O 409212701 RYRZQSXCQHLHDR-BOPFTXTBSA-N 451.497 3.017 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1 409351351 SOXYSRVUIJRBMX-OAHLLOKOSA-N 467.551 3.132 0 40 JGAB Cc1ccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 409378125 MHCKLWVAWFTQIH-UHFFFAOYSA-N 470.526 3.488 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)CC2)cc1 523565483 DCDLPUAJDLEMLC-UHFFFAOYSA-N 487.597 3.412 0 40 JGAB CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1[C@H]1CCC[C@@H](Oc2cccc(F)c2)[C@@H]1O 585288613 FOLAPZQKIAWLGJ-KGOFZLRJSA-N 462.606 3.397 0 40 JGAB CN1CCC[C@H](CNC(=O)c2ccc3c(c2)OCCCCCNC(=O)CN(Cc2ccccc2)C3)C1 643572875 KMECTCNIWHAEGA-XMMPIXPASA-N 492.664 3.439 0 40 JGAB C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@H](CCC(N)=O)NC(=O)CCCc1ccccc1 1126208042 OFGMXFJCKINAGJ-JZWVFAODSA-N 453.558 3.303 0 40 JGAB Cc1ccc([C@@H]2OCCC[C@H]2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1 1148114508 VAFDAUZKUFVAGH-KIHHCIJBSA-N 452.551 3.351 0 40 JGAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 879678 AELKEWXDXHZMCQ-UHFFFAOYSA-N 482.606 3.077 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2058641 IOWKCIPFINVVJF-CNDHBRCFSA-N 460.555 3.472 0 40 JGAB COc1ccccc1NC(=S)N(CCCO)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6177031 WMWNZDRIIAEUOH-UHFFFAOYSA-N 457.552 3.135 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC 6283148 AHVHTBLVPIZWFP-OSPHWJPCSA-N 474.565 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(Cl)cccc1Cl 8692966 ATMNXFLWXRFXCH-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB C[C@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(C(N)=O)cc1 8923937 SXVQXLOGYHARNP-AWEZNQCLSA-N 468.583 3.087 0 40 JGAB Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 8966264 XNQRLRQATBBUHR-UHFFFAOYSA-N 461.503 3.050 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 9166206 CZNHVXORFPDXLB-UHFFFAOYSA-N 454.600 3.088 0 40 JGAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Br)cc1 9497601 GKMBAKYDRVZEDR-AWEZNQCLSA-N 491.363 3.451 0 40 JGAB CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9647091 HTWISCNJQSXDHA-KRWDZBQOSA-N 488.635 3.221 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1 9713708 ZYGITNJINLUBAZ-UHFFFAOYSA-N 457.581 3.126 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9783165 FJELAECZYVVMIX-HMILPKGGSA-N 482.540 3.440 0 40 JGAB O=C(Cc1cs/c(=N\S(=O)(=O)c2ccc(Cl)cc2)[nH]1)/N=c1\[nH]c2ccccc2s1 9818889 XSGOBNHBPFQXPA-UHFFFAOYSA-N 464.981 3.232 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ncccc2c(=O)n1C[C@@H]1CCCO1 9830438 YXVPDOGCWOCKOB-AWEZNQCLSA-N 460.943 3.363 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)CC2)c(F)c1 9866300 JNPFRZWRHLWSQF-UHFFFAOYSA-N 495.580 3.455 0 40 JGAB Cc1ccc(C)c(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973781 QGXRGQJZIAWQNL-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 9983142 MOGCONQAUYEPEP-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1)c1ccccc1 10815208 GUOYEVWLUPGQKP-HMFYCAOWSA-N 458.580 3.387 0 40 JGAB COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)CCc4ccccn4)c3C)ncc1CC2 12040153 QRQBAAPUXQCLDG-UHFFFAOYSA-N 454.534 3.455 0 40 JGAB O=C(c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(F)cc1)C1CC1 12594175 QTPCEDRMNQCBBS-UHFFFAOYSA-N 497.386 3.414 0 40 JGAB COc1ccc(-c2cc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)ccc2OC)cc1 12745918 YRKZCIIGEKCNKJ-UHFFFAOYSA-N 471.513 3.381 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)Nc3ccccc3)c12 12785584 FZEXKBCNUZEKMA-CRAIPNDOSA-N 482.562 3.161 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)c1C 12940479 WEAVFDYGNNAXLM-MHZLTWQESA-N 498.627 3.427 0 40 JGAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12993546 DMQCOLXGPDINEH-UHFFFAOYSA-N 470.469 3.013 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccc(F)cc1)C1CCCC1)OCO3 13065573 MMGXRULBGVMOQR-UHFFFAOYSA-N 476.512 3.376 0 40 JGAB Cc1cc(Cl)ccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 13102448 OSWCFYNMXCDUPJ-UHFFFAOYSA-N 482.986 3.474 0 40 JGAB CCCCn1c(CN2CCC(C(=O)N3CCCCCC3)CC2)nc2cc(S(N)(=O)=O)ccc21 13128469 DRHDWLZAIKGSME-UHFFFAOYSA-N 475.659 3.098 0 40 JGAB O[C@H](C/N=c1/sc2ccccc2n1C[C@@H](O)COc1ccccc1)COc1ccccc1 13152084 OAHORWXWNJJTCJ-XDKAXSIESA-N 450.560 3.483 0 40 JGAB O=C(CN1CCC(Nc2nc3c(c(=O)[nH]2)CCCC3)CC1)NC(c1ccccc1)c1ccccc1 13564766 QQABVJCOAOWMHA-UHFFFAOYSA-N 471.605 3.431 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 13679187 VYFFXVCENVCWSO-MRXNPFEDSA-N 453.967 3.291 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 13956146 AUTXZLLAJFJYRO-UHFFFAOYSA-N 494.621 3.355 0 40 JGAB CCOc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1S(=O)(=O)N1CCCC1 14136602 JOVNZDQEQNKJOF-UHFFFAOYSA-N 471.579 3.245 0 40 JGAB COCCn1c(SCC(=O)N2CCc3sccc3C2)nc2sc3c(c2c1=O)CCC3 14182021 LQDJTKZKDWFQPC-UHFFFAOYSA-N 461.634 3.332 0 40 JGAB CSCC[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 14185766 HGFCVZIOCFGXKA-BBWFWOEESA-N 452.960 3.119 0 40 JGAB COc1ccc(-c2nc(C(=O)NCc3ccccc3S(=O)(=O)N(C)C)cs2)cc1OC 14363709 ZOROUOVMAQPVGB-UHFFFAOYSA-N 461.565 3.008 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCC 16688381 OWLSOFMFFNZBGE-JYRVWZFOSA-N 491.303 3.298 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1ccc2c(c1)OCO2 17177492 VUNAXWTYIMKYFI-HNNXBMFYSA-N 463.581 3.494 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N(CC)Cc3ccccc3)cc2c1 19973309 KXCAQQCBFHWNRY-HSZRJFAPSA-N 462.554 3.171 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 20494392 NQMKIGDOYRUKDC-QGZVFWFLSA-N 481.014 3.474 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCc1ccc(F)cc1 21810392 ZIIKHYAJPLSGHM-UHFFFAOYSA-N 456.518 3.427 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4ccccc4)no3)C2)cc1 22255521 SAUNQQZQAOTXND-IBGZPJMESA-N 454.552 3.104 0 40 JGAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 22745568 FJKYGGUATHIJEK-NWKGEQBZSA-N 487.585 3.126 0 40 JGAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)cc(C3CC3)nc21 24749180 HTNHFKIBDIXVRS-QFIPXVFZSA-N 478.549 3.271 0 40 JGAB COC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 32843125 HUTJZGPABHCXDW-FQEVSTJZSA-N 452.473 3.050 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)c(OC)c1 32896022 VPKBIMPSKNDHHF-IAGOWNOFSA-N 490.578 3.166 0 40 JGAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1)c1c[nH]c(=O)[nH]c1=O 33490460 ZTVISFMHURTIPJ-YFXMHUDWSA-N 484.512 3.043 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 33939976 VPXKMPZXTNBIBY-XAFTVMCFSA-N 499.677 3.400 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@@H]1C2 35457062 NNOMPFCNQCRAIO-SQXUZGPKSA-N 462.539 3.007 0 40 JGAB biogenic,in-vitro CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 38600137 OHYGPBKGZGRQKT-TYUFNTDUSA-N 464.986 3.126 0 40 JGAB COc1ccc([C@H](C)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1Br 40004982 AFWKDSPXDZZZHO-ZDUSSCGKSA-N 456.362 3.047 0 40 JGAB Cc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccccc1 40391026 UOXKCXVXVRNPKA-UHFFFAOYSA-N 477.484 3.112 0 40 JGAB O=S(=O)(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 48302558 CSJBVKQEBUDCAJ-QFIPXVFZSA-N 498.070 3.240 0 40 JGAB CN(CCCc1cc(-c2ccc(F)cc2)n(C)n1)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 48310256 XYJADDSZZBVBNE-UHFFFAOYSA-N 479.599 3.102 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1 57426581 MXMASQQACOXINV-UHFFFAOYSA-N 453.495 3.368 0 40 JGAB CCOc1nc(C)c(CC(=O)N2CCO[C@H](c3cc4cc(F)ccc4cn3)C2)c(OCC)n1 57774882 JPKWIARZQSXOCE-NRFANRHFSA-N 454.502 3.412 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21 67218765 JJPZHSGNDLSXGW-UHFFFAOYSA-N 481.505 3.477 0 40 JGAB COc1ccc(CCNC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)cc1OC 67289383 KUJAFKAWAQVFRG-UHFFFAOYSA-N 474.517 3.250 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC3(c4ccccc4)CCC3)CC2)c1 69522141 PCXCPAWVVYGVNW-UHFFFAOYSA-N 483.634 3.112 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(OC)ccc21 100821067 QLEZVKXUYDGTLO-AGNUNMGFSA-N 489.619 3.270 0 40 JGAB O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nnc(SCc2ccccc2F)s1 100954404 MALKTGUZANAMBT-MWDDYTRKSA-N 458.540 3.105 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCCN(C)[C@H]1Cc3cc(OC)c(OC)cc31)CC2 165510164 ASBHWNRLNFZINW-NRFANRHFSA-N 454.567 3.268 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222388408 ZVLXZFVNRLOOFB-LJQANCHMSA-N 459.612 3.048 0 40 JGAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 222726779 QVQAMGFYSNUUQP-JXFKEZNVSA-N 462.568 3.279 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222875131 REJIZDJLZWGRBQ-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223010771 XORXACJPDHLIIR-NRFANRHFSA-N 473.639 3.403 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223123331 RPZZEAKPNVGDPI-LJQANCHMSA-N 463.578 3.437 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224081567 RJSXJCKISSABBH-INIZCTEOSA-N 498.020 3.432 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOCc3ccccc3)Oc3cc(C)ccc32)cc1 224519475 KMLCQKVKFRLCDN-VWLOTQADSA-N 496.585 3.293 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225437732 LHGFWJOFBSNKQS-IBGZPJMESA-N 477.602 3.152 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225542019 VBEYQWWEUFMEEB-SFHVURJKSA-N 472.542 3.243 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 226847223 SROITKSJVCPXIX-CLWQFLFTSA-N 471.509 3.045 0 40 JGAB O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2 257254242 KCHYEXWKVLHNBT-VWLOTQADSA-N 468.985 3.480 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 408871075 XRBZJDFWQCVBCX-FBHQFGEZSA-N 463.559 3.137 0 40 JGAB Cc1cnn(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cc(F)c(F)c(F)c4)C3)c2)c1 585287780 RLXXALWJUIFSKY-ZCYQVOJMSA-N 491.510 3.065 0 40 JGAB CC(=O)N1CCCCCCCN(C(=O)c2ccc(=O)n(C)c2)Cc2ccc(CN3CCOCC3)cc21 643559699 CNDBOKSMMIURPA-UHFFFAOYSA-N 494.636 3.177 0 40 JGAB COC(=O)[C@]1(C)C[C@@H]2C(C)=C3CC(=O)OC(C)(C)C3=CC[C@]2(C)[C@@]23C(=O)O[C@@H](O[C@@H](C)C2=O)[C@H]13 1772591360 VDGYCWHZNYQWFW-ZPYDOAABSA-N 472.534 3.037 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NCCc3ccc(F)cc3)n2)cc1 1339771 GIZVUEWKAPSYCQ-UHFFFAOYSA-N 474.496 3.099 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 1470393 OPKDIQLGXOMFRE-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc(Br)cc1 1850581 LTGDEVBCKPXTMT-UHFFFAOYSA-N 455.102 3.368 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1 3246823 WJUFXEMEXYSODH-UHFFFAOYSA-N 474.560 3.055 0 40 JGAB CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)CC1 6148978 HQOMDMGUGZWMPR-XMMPIXPASA-N 490.539 3.295 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6462221 XLYRQQGKNMBKAX-IBGZPJMESA-N 499.593 3.114 0 40 JGAB COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)c1 6552075 XQATUKYXBVXJAS-UHFFFAOYSA-N 451.523 3.464 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1 8680718 DXJVCDNMXADWFH-QHCPKHFHSA-N 496.608 3.126 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(F)cc1 8692446 NYWMDFQKLRCGRW-QGZVFWFLSA-N 459.948 3.305 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)cc1 8779684 CGIGJWSCNPLTTC-UHFFFAOYSA-N 493.585 3.457 0 40 JGAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1 9110560 HIULKRNFWPXTTH-GOSISDBHSA-N 459.550 3.326 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(-n2ccnc2)cc1 9468457 WHNAQSKDDHHVJQ-QGZVFWFLSA-N 450.520 3.435 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1F 9569570 IMOIFDLTFDGHMB-UHFFFAOYSA-N 450.492 3.266 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1 9578576 LQFVQGMHEAURSL-UHFFFAOYSA-N 490.589 3.453 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)CC1 9669004 NVMURAWOBSNFOO-MRXNPFEDSA-N 453.967 3.291 0 40 JGAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 9720890 WMSRTUUKCCIMLY-UHFFFAOYSA-N 463.603 3.269 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1 9762010 MZAYCUVNJYSOFB-UHFFFAOYSA-N 453.929 3.359 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC(C)C)cc5)CC4)ncnc32)cc1 9851323 YUOVJDWBBSNVJN-UHFFFAOYSA-N 487.564 3.359 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(OC)c1 9861574 VFMXASYJOYBRPH-FQEVSTJZSA-N 477.583 3.073 0 40 JGAB O=C(CNc1ccccc1OC(F)(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 10855966 DDOGRABTSUPUJP-UHFFFAOYSA-N 483.512 3.019 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)c2)C1 12109278 PTVJUDAZEZDDIM-IAGOWNOFSA-N 491.635 3.046 0 40 JGAB CCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OCc1ccccc1 12137725 BAGHBNSLYMKCRN-LJQANCHMSA-N 489.366 3.312 0 40 JGAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)N1CCCCC1 12483023 JOYDATOHRWZTBU-GOTSBHOMSA-N 465.642 3.168 0 40 JGAB biogenic,in-vitro C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)c1ccc2c(c1)NC(=O)CO2 12762919 BKTUEAZJAFBYLJ-XIKOKIGWSA-N 452.492 3.022 0 40 JGAB CN(CCOc1ccccc1)CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 12764029 CIUWEWOIOWYLQL-UHFFFAOYSA-N 467.591 3.457 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024670 BDDXGIOUDDBBTP-QFIPXVFZSA-N 455.534 3.092 0 40 JGAB Cc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 13039270 XROVTKSGMGWOJJ-UHFFFAOYSA-N 456.486 3.316 0 40 JGAB COc1ccc([C@@H]2CCCCCN2CC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1 13128739 ZNJHIOVBVIIRTE-OFVILXPXSA-N 450.539 3.111 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCCCCC1 13581658 DTYJGMFKKPSFLJ-UHFFFAOYSA-N 475.586 3.361 0 40 JGAB CN(c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1)S(C)(=O)=O 13676721 CAWFLKYKQOFNQL-UHFFFAOYSA-N 479.605 3.221 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)c(F)c1 13847336 JBPKTVJUDYSWNN-UHFFFAOYSA-N 465.522 3.386 0 40 JGAB CCCN(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1nnc(-c2cccs2)o1 14242643 BKIUWXXDEVDOAL-UHFFFAOYSA-N 462.597 3.231 0 40 JGAB COc1ccccc1Nc1nc(N)nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n1 15030581 VIWQMQALMBXUKR-UHFFFAOYSA-N 474.491 3.332 0 40 JGAB CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 15674183 JXZNHFZTBIWAFO-AEFFLSMTSA-N 467.469 3.467 0 40 JGAB biogenic,in-vitro CC[C@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 15956261 SNZQFYCYSSWEAT-NPMABZOXSA-N 484.549 3.419 0 40 JGAB biogenic CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 16588279 QFMYIZYACQGGFM-UHFFFAOYSA-N 494.514 3.450 0 40 JGAB C[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 17048863 LICOYSMSPXTTOK-DZGCQCFKSA-N 489.644 3.109 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc(OC(F)F)cc2)ccc1Br 19601326 LNBJBHNYLBJSNV-UHFFFAOYSA-N 463.300 3.231 0 40 JGAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2)N1CCN1CCOCC1 19882238 SHUXDFQHFTUXSH-FQEVSTJZSA-N 469.335 3.433 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@H](C)c1cccc(Br)c1 20022261 XLHNBRMCWSLZHC-MRXNPFEDSA-N 497.411 3.035 0 40 JGAB O=C(CCCCCn1cnc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20412021 MHGASIRIBDHQOO-UHFFFAOYSA-N 462.550 3.030 0 40 JGAB CCn1c(C)cc(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1C 20416264 HXNYLPJYKOAHNC-UHFFFAOYSA-N 479.603 3.334 0 40 JGAB CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 20463337 XWEFRYBCOPMICC-OALUTQOASA-N 470.614 3.342 0 40 JGAB biogenic,in-vitro CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(C(F)(F)F)c1 20568065 QBCYEFHEFUIXKT-UHFFFAOYSA-N 475.920 3.474 0 40 JGAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCc1ccco1 20573960 OQDLNOFEGDGFJL-HSZRJFAPSA-N 451.479 3.015 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 22069621 KKCMWEABGNHHGN-JWIQXXRHSA-N 462.594 3.227 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCCN([C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 22913159 WTNOVTCSSXEDOL-OALUTQOASA-N 478.593 3.454 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)NC2CCN(C(=O)c3ccoc3)CC2)[C@H]1c1ccc(OC)cc1 23055176 ZIXAZFCFCGQACY-ISKFKSNPSA-N 467.566 3.399 0 40 JGAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1nc(CN2CCOCC2)cs1 25608421 GAPBVSLFBRLDCI-QHCPKHFHSA-N 466.607 3.451 0 40 JGAB S=C(NCCCN1CCOCC1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 26416624 POGJCPKDTDNXJG-UHFFFAOYSA-N 466.076 3.182 0 40 JGAB CCOC(=O)[C@@H]1[C@@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=O)N[C@@]1(O)C(F)(F)F 26533300 MMFAIGOZFPEUFP-VBQJREDUSA-N 477.233 3.493 0 40 JGAB CCOc1ccc([C@H](CNC(=O)N2CCN(c3ccccc3C)CC2)N2CCOCC2)cc1OC 32843800 HWCQHZUWDPLMPS-DEOSSOPVSA-N 482.625 3.307 0 40 JGAB CCCCS(=O)(=O)Nc1ccc(F)c(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1 32926258 XNFQCUQSURVBGK-UHFFFAOYSA-N 473.548 3.135 0 40 JGAB COc1ccc(CNC(=O)CN2CCc3nc4c(F)c(Cl)ccc4c(O)c3C2)cc1OC 33278744 BYYXWLDCVJKYIH-UHFFFAOYSA-N 459.905 3.425 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)cc1 33670763 VLGJOAPBJSCFFS-NCYKPQTJSA-N 452.894 3.100 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(NC(C)=O)c2)cc1Cl 39986568 CBSXGKBRLPNOMS-UHFFFAOYSA-N 453.948 3.346 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccc(-n2cccn2)nc1 40050440 WXFHBWDJHPHQCJ-ATVHPVEESA-N 453.911 3.387 0 40 JGAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)ccc2OC)CC(=O)N3)cc1 40399963 KXAKWBPRKUVVAG-CQSZACIVSA-N 469.885 3.249 0 40 JGAB Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)NCCOc3ccc4nnc(-c5ccccc5)n4n3)n2)cc1 42381039 LPBNWUWWENFNMS-LJQANCHMSA-N 495.543 3.080 0 40 JGAB CC[C@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(OC)cc(OC)c1 46047680 KATUVHLYZBGHCI-FQEVSTJZSA-N 495.561 3.415 0 40 JGAB COc1ccc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57640289 DAKWUQLQFPWSMK-QHCPKHFHSA-N 474.565 3.213 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN[C@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccs3)C2)o1 58159134 JKKRYXVLWUETSL-BEFAXECRSA-N 472.592 3.325 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)CC1 67236650 ZLNUWETUDFNTHQ-UHFFFAOYSA-N 489.601 3.472 0 40 JGAB O=C(Nc1ccccc1)C1CCN([C@@H]2CC(=O)N(c3ccccc3Br)C2=O)CC1 96126921 RRUDETBSUUBIOA-LJQANCHMSA-N 456.340 3.432 0 40 JGAB COc1cc(C(=O)COC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C)N3)cc(OC)c1OC 98086783 RUTQEWZYTOFGJY-HWPZZCPQSA-N 457.405 3.256 0 40 JGAB COC(=O)[C@H](Cc1ccc(OC(=O)COCc2ccccc2)cc1)NC(=O)COCc1ccccc1 113548342 XKIHQRBMCMOMQU-VWLOTQADSA-N 491.540 3.226 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222527863 AAPZFUOLVBWQAG-GOSISDBHSA-N 480.030 3.358 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222758892 GYRYMQWMMXACLK-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223428229 RFZQKGZYOOTGAY-NRFANRHFSA-N 495.592 3.453 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223438794 ZXXJVRDSHBDVLY-JOCHJYFZSA-N 491.629 3.477 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223574302 YQYCZFVSSLNLOG-INIZCTEOSA-N 483.993 3.107 0 40 JGAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224310773 HIZZVKJSUMPPSQ-UHFFFAOYSA-N 493.434 3.276 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1 224728020 KZIYPAOMFFRNBA-UHFFFAOYSA-N 485.650 3.322 0 40 JGAB CC(C)Oc1cccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1 224793692 JNTVYLBYYSHOEH-UHFFFAOYSA-N 459.612 3.152 0 40 JGAB CCOc1ccc(CNC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1OCC 225007157 ZWFPPAKNNNWHDL-UHFFFAOYSA-N 464.584 3.355 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225012029 LMJVEZYFFBMYLH-IBGZPJMESA-N 482.002 3.369 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225156066 GBADZWXLQUUAIW-HSZRJFAPSA-N 473.639 3.258 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1OC 225307837 KBKLLKOYZWKSSD-VXKWHMMOSA-N 451.552 3.191 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 225572677 ZPCWGMJIHDVSCY-UHFFFAOYSA-N 460.943 3.447 0 40 JGAB O=C1[C@H](CN2CCN(Cc3cc4cccc5c4n(c3=O)CCC5)CC2)Cc2cccc3c2N1CCC3 256027845 FYVPPVOHPZAWHG-SANMLTNESA-N 482.628 3.217 0 40 JGAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(C)CCN(Cc4ccccc4)CC3)CC2)n1 257344513 ZXRDAWAJFFKURJ-UHFFFAOYSA-N 463.626 3.327 0 40 JGAB C[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 260828901 FGZXDGWUXOTWGW-SJORKVTESA-N 458.580 3.369 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260978389 NRRSPXBCLRTOJP-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260983889 OONSQAVXSVHRDB-OFNKIYASSA-N 488.654 3.022 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408656253 HNAOEFKRTRMGIJ-MRXNPFEDSA-N 456.454 3.454 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(C)c4)cc3C2=O)s1 408680690 DRMVFRUALFPVNV-UHFFFAOYSA-N 450.476 3.059 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 408704485 OEOHULAMSIMHHT-UHFFFAOYSA-N 482.514 3.341 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1OC 409149419 FWTJTEZHNFFLTB-XSFVSMFZSA-N 483.546 3.215 0 40 JGAB Cc1ccc(C(=O)N[C@H](CC(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)c2ccccc2)cc1 519245996 USWFGUJYTGZNEH-LADGPHEKSA-N 461.537 3.456 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)c1 575424958 CWCNAWRMWKPCSE-JWQCQUIFSA-N 498.670 3.450 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@](O)(COc2cccc(F)c2)C1 585288149 XTOKNNFBZMCQOD-DURWQBQJSA-N 470.585 3.189 0 40 JGAB Cc1nc([C@@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)no1 643558540 PQCXQTOHTLQLNL-QFIPXVFZSA-N 495.624 3.045 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 927461 LDRHDWSIJCRCBM-UHFFFAOYSA-N 478.528 3.036 0 40 JGAB COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[nH]3)CC2)cc1 1352184 KCAQQQQZRODZFS-UHFFFAOYSA-N 472.549 3.208 0 40 JGAB CSc1nc2sc3c(c2c2nnc(S[C@@H](C)C(=O)N4CCOCC4)n12)C[C@@H](C(C)C)OC3 1769996 MKJQFGBLTJITOQ-JSGCOSHPSA-N 493.680 3.498 0 40 JGAB COc1cc(-c2nnc3s/c(=C\c4ccc(Br)cc4)c(=O)n23)cc(OC)c1OC 2375621 AUYXPNPYVMJKNS-PXNMLYILSA-N 474.336 3.154 0 40 JGAB CC(C)Oc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 2400937 JEDHFULELAPUTL-OAQYLSRUSA-N 467.419 3.396 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c(C(=O)OC)c1C 2644010 JRDJHPBDBZYZMK-UHFFFAOYSA-N 485.518 3.228 0 40 JGAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)NC[C@@H]1CCCO1 2964301 GCEWYWYAGWSFSV-HTAPYJJXSA-N 487.585 3.398 0 40 JGAB COc1cc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)cc(OC)c1OC 3009010 NGHXZYLUHKDDSQ-UHFFFAOYSA-N 477.926 3.232 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 3234319 CSYLWRBZLQPXJY-UHFFFAOYSA-N 457.596 3.141 0 40 JGAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)cc3F)C2)cc1 3256856 MDZOGDUSGJUMHK-CYBMUJFWSA-N 453.467 3.183 0 40 JGAB CCOc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OCC 3317824 GITZSJNWOYFSBA-UHFFFAOYSA-N 453.495 3.077 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(COc4ccccc4)s3)CC2)cc1 4353993 SAGLGQADKTYZEO-UHFFFAOYSA-N 472.592 3.465 0 40 JGAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8779802 GPXAUIOBDYRGER-UHFFFAOYSA-N 468.476 3.125 0 40 JGAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 8884463 WIVREILIKQOLSB-UHFFFAOYSA-N 464.858 3.444 0 40 JGAB COc1cc([C@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 8995036 ZZDLTVWFMVQDDF-JOCHJYFZSA-N 467.909 3.193 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C 9125392 MTVBVLRIRUHAJS-LJQANCHMSA-N 462.550 3.119 0 40 JGAB COc1ccccc1Cc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 9426588 GBXINVVJCGTBKL-QGZVFWFLSA-N 454.527 3.306 0 40 JGAB CC(C)CN(C(=O)CN(C)Cc1ccc([C@H]2C[C@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9514975 QHQPCNPBSAPYPC-NQIIRXRSSA-N 493.608 3.005 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccccc1 9519788 GEKHGDCEEYKQFJ-UHFFFAOYSA-N 453.564 3.456 0 40 JGAB O=C(CSc1nnnn1-c1cccc(F)c1)Nc1ccccc1C(=O)NCc1ccccc1 9620557 GQZDOYZEZJRZEN-UHFFFAOYSA-N 462.510 3.462 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O 9713384 GNBLFZDPBOXFTB-UHFFFAOYSA-N 463.925 3.414 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739836 PSOXJJICENJVDL-UHFFFAOYSA-N 499.570 3.238 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1 9956394 AAPACMSTHHFPIX-GOSISDBHSA-N 471.579 3.170 0 40 JGAB O=C(CSc1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCCC1 10025555 CUEKAQDNKYZRJH-XDHOZWIPSA-N 499.658 3.160 0 40 JGAB CCOC(=O)Nc1cccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1 10698905 JXEYBPCIALNJKI-UHFFFAOYSA-N 460.508 3.007 0 40 JGAB Cc1cc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)ccc1N1CCCC1 11324780 SHZXRWRGNVGMQR-UHFFFAOYSA-N 472.611 3.041 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(F)cc3Br)CC2)cc1 11552885 PYHMOAXDFCWEFZ-UHFFFAOYSA-N 455.349 3.480 0 40 JGAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1 12537803 ILWZYNJUYCMAIV-HNNXBMFYSA-N 459.551 3.140 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)CC1 12599092 KRVCGBHCJLOXDK-LJQANCHMSA-N 478.611 3.072 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCC(N)=O)cc1 12789714 ORZIKBKAFSWMRX-UHFFFAOYSA-N 455.561 3.341 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccco3)CC2)cc1 12911372 FTBRGWGXMFCSTO-UHFFFAOYSA-N 467.591 3.123 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 12993523 VWOVWATZDHBODQ-CQSZACIVSA-N 494.411 3.179 0 40 JGAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13037848 GPNRWHZXVXYXDG-UHFFFAOYSA-N 465.613 3.091 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 13131424 RPZGVPXEANFDCX-UHFFFAOYSA-N 474.564 3.036 0 40 JGAB CCOc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 13146231 NUAGVZFLBVAQSX-INIZCTEOSA-N 470.547 3.061 0 40 JGAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1=O 13164069 FKVBGDQATWFHQA-UYAOXDASSA-N 468.985 3.032 0 40 JGAB CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3Br)cc21 15781463 MRZQQEUVFZVTPB-UHFFFAOYSA-N 459.387 3.352 0 40 JGAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)CNC(=O)c2ccccc2)c1 15958139 YVCZOGRZHLJHNX-PMWMKWCKSA-N 452.551 3.329 0 40 JGAB biogenic COc1ccc(Br)cc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O 16869937 WIRRXWCHAMDILL-YVGDHZEHSA-N 453.314 3.202 0 40 JGAB CCCCn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 17161145 SQACIRMNPFBYHV-UHFFFAOYSA-O 465.559 3.267 0 40 JGAB CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 19529776 BXGQZRQQVFJAKT-MSZDEVHKSA-N 478.476 3.119 0 40 JGAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CC(=O)N2CCCC2)CC1 20676319 JXGOHSVNYQRZPA-SANMLTNESA-N 476.577 3.113 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n([C@@H](C)CCc2ccccc2)c1=O 20758004 GTPZVCBYYMPSOY-NPMXOYFQSA-N 460.534 3.161 0 40 JGAB biogenic CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1 26109712 GMYMMUPDPBXZSC-INIZCTEOSA-N 491.437 3.337 0 40 JGAB COc1ccc(C(=O)N[C@@H](N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 26841569 DVDDMVOTBCDRPJ-AGKSTNPPSA-N 470.784 3.402 0 40 JGAB biogenic COc1ccc([C@@H](CNC(=O)c2nn(-c3ccc(C)cc3)c3c2CCC3)N2CCOCC2)cc1 29758595 YMHCUAAYVNBPKB-RUZDIDTESA-N 460.578 3.481 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3cc(C)ccc3C)CC2)c(C)c1 32942910 OPJVGSVTZLPGEL-UHFFFAOYSA-N 490.647 3.089 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC[C@@H](c2nc3ccccc3s2)C1 32983648 JUMVOKVXUIPEIR-MRXNPFEDSA-N 491.660 3.327 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 38655291 HOVJRDYMVQNULC-IAGOWNOFSA-N 483.282 3.001 0 40 JGAB COc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C(=O)C4CC4)CC3)o2)c1 40488419 XYFCSPPUXILHTL-UHFFFAOYSA-N 485.537 3.381 0 40 JGAB COc1ccc(-c2cc(NC(=O)COc3ccc(F)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC 41024775 OBLQZRUGLJGZAN-QGZVFWFLSA-N 489.525 3.084 0 40 JGAB O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 43956653 YQVRWAUMQLNQQK-UHFFFAOYSA-N 472.485 3.181 0 40 JGAB O=C(NCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 44949114 URSWUYVPPRAIMX-UHFFFAOYSA-N 451.386 3.307 0 40 JGAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607248 OAAHYSVQSJMNRC-HSZRJFAPSA-N 474.565 3.213 0 40 JGAB CCn1cc(C(=O)Nc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338220 GMUJDXUBIUKJQF-UHFFFAOYSA-N 467.595 3.283 0 40 JGAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3nc(-c4ccccn4)cs3)C2=O)cc1 96231168 NIJQHVAJQNGBPT-KRWDZBQOSA-N 451.508 3.053 0 40 JGAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 100922402 WTGFPVYQFNVVAD-ISMDYBCLSA-N 490.628 3.080 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100984296 GHLLTJIPPGRMIO-RJQIIPCNSA-N 484.552 3.466 0 40 JGAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 102836232 XZVOWODZWNMJSP-GOTSBHOMSA-N 456.546 3.390 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222472525 QTGWUOWMJXJMTE-QFIPXVFZSA-N 473.639 3.401 0 40 JGAB Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 224326065 SPGGWGLCMORKCW-UHFFFAOYSA-N 485.650 3.187 0 40 JGAB COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(C)cc4)s3)s2)cc1 224351428 WGSMCDCTDPIGLO-UHFFFAOYSA-N 488.576 3.427 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(I)cc1 224440393 APALTBXHGPFMSN-GFCCVEGCSA-N 474.320 3.093 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224653791 MWYDGOAJEUHJAW-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCCCC2)cc1 224853449 KSVJIDRZIBTUBK-UHFFFAOYSA-N 461.653 3.331 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230812 ZHZSLMADHRXPPU-GFXAMXPBSA-N 486.524 3.093 0 40 JGAB COc1ccccc1C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCOCC2)CC1 257258771 KVLWVBXTBTVUOS-UHFFFAOYSA-N 452.551 3.246 0 40 JGAB O=C([C@H]1COCCN1C1CCOCC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257314338 UWNPEUFEQNWNIG-FCHUYYIVSA-N 456.974 3.340 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260836495 QAJRUTMCDXDKJV-UONOGXRCSA-N 468.959 3.152 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1cc(C(F)(F)F)ccc1Cl 260897551 IZGLTNAYSUFTGM-ZDUSSCGKSA-N 478.876 3.081 0 40 JGAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260910045 WJMNLURYDGHAOS-YOEHRIQHSA-N 473.378 3.494 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1Cl 408667979 UIJDBNBRYILANW-XJWJWMFXSA-N 480.948 3.464 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408671970 UQBNTQRFVSLUPN-QCWJHFFHSA-N 458.514 3.489 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3)C(=O)[C@@H]2C1 408679818 HEBUQPWKMPMOPB-DHIUTWEWSA-N 473.529 3.257 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 409334489 MDPYPKQJIULDMB-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB Cc1cc(C)c(C)c(OC[C@]2(O)COCCN(CC3(O)CCN(c4cccc(F)c4)CC3)C2)c1 585283677 SYZYEYBRTGRDJH-HHHXNRCGSA-N 472.601 3.225 0 40 JGAB O=C1C[C@@H](C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)CN1c1ccc2c(c1)OCCO2 604405120 XAGAHPKCMOAIGT-JMHKMTOQSA-N 477.605 3.232 0 40 JGAB Cc1ccccc1OCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 703703 GFTDHECVGRMNTI-UHFFFAOYSA-N 473.576 3.157 0 40 JGAB O=C(CSc1ncccc1C(=O)NC[C@H]1COc2ccccc2O1)Nc1ccc2c(c1)OCO2 2639732 AJSXOTTYNZUMII-INIZCTEOSA-N 479.514 3.111 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21)Nc1ccc2c(c1)OCO2 2691432 WJZYKPKLTQVURL-UHFFFAOYSA-N 498.463 3.480 0 40 JGAB CS(=O)(=O)N1CCC(c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)CC1 2731146 FPKNALHGAQDBMU-UHFFFAOYSA-N 452.993 3.319 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)c2cc1Cl 3426135 XVZRUYUASHVGDX-LJQANCHMSA-N 461.923 3.185 0 40 JGAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O 3495796 HEIYFTDICDRHNA-UQBPGWFLSA-N 453.539 3.028 0 40 JGAB Cc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(Br)c1 3603731 RPUXBVOOZFLQAL-WEVVVXLNSA-N 465.369 3.430 0 40 JGAB COC(=O)[C@H](C/C(=C/NC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 3846691 AACGMMSOMRBWNU-NMFWXREBSA-N 471.513 3.050 0 40 JGAB in-vitro CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(C(F)(F)F)c1 6074346 XKQXZOSWVIPKAE-UHFFFAOYSA-N 478.450 3.446 0 40 JGAB Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1 6548318 SBDZZIABPNORKU-UHFFFAOYSA-N 474.517 3.187 0 40 JGAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2)C1=O 8634803 NFKXYHWYDBQKAE-FQEVSTJZSA-N 464.747 3.228 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)NCc1ccccc1 8708554 PMERPQZCVNQYEE-SFHVURJKSA-N 474.579 3.122 0 40 JGAB Cc1cccc2c(=O)n(CC(=O)Nc3ccnn3Cc3ccc(Br)cc3)cnc12 8941859 IDMWAEBFKUTRPA-UHFFFAOYSA-N 452.312 3.351 0 40 JGAB O=S(=O)(Cc1ccc(Cl)cc1)NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1 9005332 MKSHIDNMGCZTEY-HXUWFJFHSA-N 450.969 3.370 0 40 JGAB COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3CCC(C(N)=O)CC3)cc2O)cc1OC 9059725 WDYULYVFSGTGRJ-UHFFFAOYSA-N 466.538 3.043 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1 9258966 XNXWPZIPKVRDMP-OQLLNIDSSA-N 460.284 3.046 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1 9391435 NYHGSDIIPNPQRV-MRXNPFEDSA-N 490.409 3.157 0 40 JGAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1 9415036 ATSFIZDCEYFCSC-UHFFFAOYSA-N 454.573 3.473 0 40 JGAB CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9466791 RQABPQVUQNFHDF-OAHLLOKOSA-N 499.618 3.167 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 9468075 ORYKJHMKVSYNAO-UHFFFAOYSA-N 499.614 3.435 0 40 JGAB CCn1c(CCC(=O)Nc2ccnn2Cc2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 9672282 MKJVOKHNMIZWDK-UHFFFAOYSA-N 486.623 3.184 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)CC2=O)cc1OC 9751045 XYJIEZXWFXACEF-HOCLYGCPSA-N 485.606 3.019 0 40 JGAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1cccs1 9761736 SGVLHWCMFYSYEQ-UHFFFAOYSA-N 485.337 3.001 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc2NC1=O 9869949 UXWPJVWAPDQTDT-OAHLLOKOSA-N 463.515 3.410 0 40 JGAB CCn1c(CCC(N)=O)nnc1SCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1 9909218 WELTVLKWSMISSR-GOSISDBHSA-N 466.567 3.087 0 40 JGAB O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1F)c1ccccc1 9972712 ISHZQMBZHRFHGV-WOJBJXKFSA-N 451.406 3.300 0 40 JGAB CCOC(=O)[C@H]1[C@@H]2NC(=S)N(CCc3ccc(OC)c(OC)c3)[C@@]1(C)Oc1c(OC)cccc12 12437450 CZWAGQQDVQLCFY-OTPAQWSUSA-N 486.590 3.474 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498186 QPSDGQWNXJKTCR-GIRPNKPCSA-N 494.544 3.068 0 40 JGAB Cc1ccc(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)nc1 12521604 FQKBSNHFALCEHC-GOSISDBHSA-N 451.552 3.455 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ccc(Br)cc1 12537205 AXWDKOCQBQHGAA-UHFFFAOYSA-N 472.430 3.496 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c2c[nH]c3ccccc23)cc1 12567415 YTBGHVMRVMJAGF-OAQYLSRUSA-N 489.553 3.269 0 40 JGAB COc1ccc(-c2nnc(SCCC(=O)NC(=O)c3ccc(C(C)(C)C)cc3)n2N)c(OC)c1 12787050 CPZVLVMWZJCTRP-UHFFFAOYSA-N 483.594 3.412 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 12808956 ZOBFPKRANDJVNM-HDICACEKSA-N 457.596 3.284 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C 12894538 PKIZDIBGAFFHMN-UHFFFAOYSA-N 488.393 3.262 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1 13028164 GKEFACIWEBFWEX-RUZDIDTESA-N 475.524 3.103 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CCCC2)cc1 13497011 AQEWSRCYOUOPTG-UHFFFAOYSA-N 493.651 3.289 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2cccc(F)c2)cc1 13501648 SKLROGNMTBUCBS-UHFFFAOYSA-N 470.526 3.359 0 40 JGAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNC(=O)c1ccco1 13506864 YZFHDDNCJZMRQR-RDPSFJRHSA-N 467.566 3.126 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1 13537096 ZOXNAXGJDBKBHC-FJWZAKCXSA-N 473.554 3.288 0 40 JGAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCN(C)CC2)o1 13691798 UAOOWXONXXDLAU-UHFFFAOYSA-N 455.536 3.006 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ccccc2OC)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712120 CWOSPBSAGQOWRG-IBGZPJMESA-N 466.003 3.242 0 40 JGAB Nc1c(N(C[C@@H]2CCCO2)C(=O)Cc2cccc3ccccc23)c(=O)[nH]c(=O)n1Cc1ccccc1 14111733 HKYYHSBONSIOLI-QFIPXVFZSA-N 484.556 3.075 0 40 JGAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)s1 14185111 MHSBEGGVOUHMPH-UHFFFAOYSA-N 453.564 3.361 0 40 JGAB CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N1CCCCC1 14498431 BMPNIYFUVFVVFN-SFHVURJKSA-N 475.542 3.464 0 40 JGAB CC(C)CCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12 16838078 SKJCQEIHNLAQIW-UHFFFAOYSA-N 458.522 3.363 0 40 JGAB 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CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 9984174 OOAWHWXLKWZNJV-UHFFFAOYSA-N 475.611 3.134 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccccc2OC)cc1 10111208 ZGZAERVDYAOJHP-UHFFFAOYSA-N 489.638 3.281 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10361954 WISBFJFHYFPXKQ-UHFFFAOYSA-N 467.547 3.424 0 40 JGAB Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 10630684 ARYKRYIQNHGUSB-UHFFFAOYSA-N 468.513 3.371 0 40 JGAB COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1)c1ccccc1 10815207 GUOYEVWLUPGQKP-SPEDKVCISA-N 458.580 3.387 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCC(NS(C)(=O)=O)CC3)cc12 11227762 AQQROMBPSZYSDA-UHFFFAOYSA-N 467.016 3.262 0 40 JGAB O=C(/C=C/c1cc(F)cc2c1OCOC2)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 11537110 XZLDYROJWOPQBZ-VOTSOKGWSA-N 468.481 3.126 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1 12472989 GAHKXMWRAMCPJH-MGBGTMOVSA-N 490.025 3.428 0 40 JGAB CCc1cc2c(COC(=O)[C@H](C)NC(=O)/C=C/c3ccc(OC)cc3)cc(=O)oc2cc1O 12679372 SFTJXVNTCSEVQU-VSGCLNPGSA-N 451.475 3.331 0 40 JGAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1ccc2c(c1)NC(=O)CO2 12762940 BKTUEAZJAFBYLJ-KPZWWZAWSA-N 452.492 3.022 0 40 JGAB C[C@@H]1CCc2[nH]c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc6c(c5)OCCO6)CC4)cc3c2C1 12796115 VJKITLRMFNPFTG-QGZVFWFLSA-N 495.601 3.211 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 12902322 YIBIBEHPFOIRLI-UHFFFAOYSA-N 465.575 3.493 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 12972856 KOSLEIXQXUTEIU-MHZGPWMTSA-N 459.612 3.083 0 40 JGAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12981098 BHDFIGJBWHUBHN-CYBMUJFWSA-N 467.378 3.297 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccccc3Cl)CC2)cc1 13037913 CKJMPXVHSFTACY-GOSISDBHSA-N 464.031 3.476 0 40 JGAB Cc1ccc(N(CCC(=O)Nc2cccc(-c3nnn[nH]3)c2)S(=O)(=O)c2ccccc2)cc1 13115760 CECJNTQHUPEPQP-UHFFFAOYSA-N 462.535 3.399 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N2CCCCC2)cc1 13163347 MMHMRFQLFDVGFY-QHCPKHFHSA-N 457.596 3.192 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](CC)c3nnnn3CCc3ccccc3)cc2c1 13496038 RSSLCEUWCZHMEY-RUZDIDTESA-N 490.608 3.492 0 40 JGAB Cc1c(CCC(=O)N(C)C[C@@H](O)CO)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13629922 VUKNAHXKUQGWPT-QGZVFWFLSA-N 453.466 3.398 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(C3CCCCCC3)C2=O)c(OC)c1OC 13770622 TWUHMJATHUCIBD-HXUWFJFHSA-N 473.448 3.180 0 40 JGAB COc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 13776628 ANVTUJUORUINPR-KBPBESRZSA-N 462.593 3.051 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc4c(c3)NC(=O)CCS4)CC2)c1C 14251547 ZTDDJWYDXGJZFF-UHFFFAOYSA-N 452.580 3.134 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCn1cnc2ccccc2c1=O 14682815 JVIRIUVLQXWUDY-UHFFFAOYSA-N 499.637 3.302 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(NC(=O)Cn3c(=O)sc4ccccc43)s2)cc1 17028282 GLOVJDAGKZBMOC-UHFFFAOYSA-N 487.588 3.293 0 40 JGAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(-c2ccccc2)cc1 17191929 OEBWNODHDGWWGJ-UHFFFAOYSA-N 467.566 3.375 0 40 JGAB CNC(=O)c1ccc(NC(=O)COC(=O)CSc2ncnc3c2oc2ccccc23)cc1 19284074 KCYJCUXUUQSPJJ-UHFFFAOYSA-N 450.476 3.010 0 40 JGAB COc1ccc2c(c1)CCc1cc(C(=O)OCCOc3ccc(S(N)(=O)=O)cc3)sc1-2 19352452 FSADHQWDYYYSHW-UHFFFAOYSA-N 459.545 3.406 0 40 JGAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)Cc2ccc(F)cc2)c2cccnc2)ccc1F 19797377 HLQOLEVVHFCHEI-OAQYLSRUSA-N 466.531 3.303 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(NC(C)=O)c1 20007348 PPZHXTUQVNUKHR-QFIPXVFZSA-N 481.574 3.490 0 40 JGAB CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20139357 OMXXBCWVGRQLDT-QFIPXVFZSA-N 452.534 3.203 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(C(=O)OCC(F)(F)F)CC1 22192346 UBHOVTKLJYSAQQ-UHFFFAOYSA-N 477.505 3.211 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1ccc(Cl)cc1 22228865 OLJKQMYYUJDJMC-UHFFFAOYSA-N 463.987 3.248 0 40 JGAB CN(C)[C@H](CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccccc1 22622893 IMLFJINCWRZFEG-DHIUTWEWSA-N 469.582 3.134 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 23864909 YIVJJOZATORVJW-OAQYLSRUSA-N 496.308 3.476 0 40 JGAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(Cc2ccc(Br)s2)CC1 24601897 SCSFJNWUSNMHCP-UHFFFAOYSA-N 499.485 3.043 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 24609847 PDRFATBXMNIYQD-QPJJXVBHSA-N 485.625 3.225 0 40 JGAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1)S(C)(=O)=O 26111471 NGFKPQGFUWTVCX-UHFFFAOYSA-N 479.624 3.290 0 40 JGAB CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1 27529827 BHSULZMIXAKRQS-UHFFFAOYSA-N 451.961 3.469 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@H]2NC1N2CC3(C)CN1CC(C)(C2)C3c1cccs1 32124018 VDAASHQJDZXXOC-NBCOACCESA-N 455.580 3.249 0 40 JGAB biogenic CN(C)C(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c2ccccc2O1 32810483 FBNGRQVLMVJZEM-DEOSSOPVSA-N 483.524 3.021 0 40 JGAB CC(C)C[C@@H](C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)N1C(=O)c2ccccc2C1=O 32835923 XXYOSAAPWPHPLI-INIZCTEOSA-N 459.428 3.075 0 40 JGAB Cc1nc(SCCC(=O)Nc2ccc(Cl)cc2F)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 32870894 OFFAHQZQPGKUOH-UHFFFAOYSA-N 479.965 3.368 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@H](C)C(=O)N4CCCCCC4)CC3)cccc2c1 32899319 BKMINPMHSMAGIJ-LJQANCHMSA-N 487.622 3.278 0 40 JGAB CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1 32937114 YFASKBCILGHUHQ-UHFFFAOYSA-N 478.597 3.152 0 40 JGAB COc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(Cl)c1OC(C)C 32983262 WNANMOVBYLFAAD-NRFANRHFSA-N 474.941 3.260 0 40 JGAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccn4)nc23)c(OC)c1 40485162 JQTBDXFTMFIDOD-UHFFFAOYSA-N 455.474 3.367 0 40 JGAB CC1CCN(C(=O)c2nnc3sc(-c4cccc(I)c4)nn23)CC1 57354636 BTTFKKNKOOOGCI-UHFFFAOYSA-N 453.309 3.330 0 40 JGAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc21 89749750 XEODCXIRKWMCLM-UHFFFAOYSA-N 480.615 3.352 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 101175440 OVPDZABTUZMGJQ-UKWDHBBGSA-N 484.599 3.019 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 222601905 JXYGCBIPWHDFDS-LJQANCHMSA-N 495.601 3.461 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(C(F)(F)F)c1 222952545 ONKQSTZDNWPBII-UHFFFAOYSA-N 472.485 3.306 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222981749 FRWHUNROHAIMJU-HSZRJFAPSA-N 473.639 3.438 0 40 JGAB Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223151775 LAJHLPAFVMOXCC-XZOQPEGZSA-N 451.571 3.316 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223857593 YWCFTTVQSMJIRN-IBGZPJMESA-N 477.602 3.152 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224086155 MFCDVYSWNVYPAL-NRFANRHFSA-N 473.639 3.259 0 40 JGAB O=C(CSCc1ccccc1F)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224339872 YUJCMXGYBPDXCC-UHFFFAOYSA-N 452.573 3.039 0 40 JGAB CCCOc1ccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1 224398300 BZXNTBNYRKDZRE-UHFFFAOYSA-N 458.631 3.480 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCC1 225050044 CUYFVPIWZTWGRJ-UHFFFAOYSA-N 463.606 3.359 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccc(Cl)cc2)cc1 226001031 CKCAJLKRHQAJGD-UHFFFAOYSA-N 494.042 3.174 0 40 JGAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@@]3(C)C[C@H]1CC(C)(C)C3)C2=O 245285364 WRYZCGJOJNHAPK-NXIIPSDBSA-N 461.603 3.094 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(N)=O)C2)c1 257274424 NLANIPQFYKVINW-JOCHJYFZSA-N 466.987 3.382 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260853867 BEAVSRZQEUAAOS-OAQYLSRUSA-N 489.638 3.185 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408658324 ILOSSZUBYGDRAX-FJFAMUBHSA-N 474.557 3.373 0 40 JGAB Cc1ccccc1CSCCNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408702301 AYSNRMDKWJEXBA-UHFFFAOYSA-N 464.609 3.320 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@@H]2c2ccc(Cl)cc2)cc1 409057204 JVPDEJLLLHMDFL-VNGKGULCSA-O 464.929 3.373 0 40 JGAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc2nc(-c3ccccn3)no2)c2ccccc21 575443422 ZECUHQGTIOVDKB-HXUWFJFHSA-N 490.564 3.418 0 40 JGAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(=O)c2cc1Cl 2206936 REYWGTZSNCIGKV-UHFFFAOYSA-N 462.911 3.028 0 40 JGAB COc1cc(Br)c(NC(=O)CSc2nc(C)cc(=O)[nH]2)c(Br)c1 2751194 WQFYULANIZJTFO-UHFFFAOYSA-N 463.151 3.343 0 40 JGAB COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4F)NN32)cc(OC)c1OC 4176634 UCSWNGCAWURZQW-LJQANCHMSA-N 485.541 3.131 0 40 JGAB COC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 4374802 PTHKONHNZNJUQT-QHCPKHFHSA-N 493.516 3.222 0 40 JGAB O=C(Nc1ccccc1)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(S(=O)(=O)c3ccccc3)C1)C2 5438024 QQLJCCOPQOXDMV-ZWKOTPCHSA-N 464.547 3.300 0 40 JGAB biogenic,in-vitro CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCCN(C)C)cc2c1 6197687 GNXPRGLPWYOZEL-UHFFFAOYSA-N 459.704 3.451 0 40 JGAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6238946 VDIRKMNEJKQXHS-UHFFFAOYSA-N 483.590 3.221 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1OC 8748536 GZTIGUGQQOLOIQ-UHFFFAOYSA-N 486.512 3.440 0 40 JGAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 8832921 BLVJOQCPOHBCDN-UHFFFAOYSA-N 483.571 3.217 0 40 JGAB CCOc1cc(C(=O)N(Cc2ccc(F)cc2)C2CC2)ccc1OCC(=O)N1CCOCC1 8855738 KLKWYYZRTZNPPH-UHFFFAOYSA-N 456.514 3.267 0 40 JGAB Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2Cc2ccccc2F)n(C)c1=O 8926363 RRICCIYKUGLGLK-UHFFFAOYSA-N 459.275 3.176 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 9119451 INWZVANPEAJGSC-UHFFFAOYSA-N 496.541 3.365 0 40 JGAB COc1ccc(N2C[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)CC2=O)cc1OC 9318273 UQJFQKYIUDTAFC-AWEZNQCLSA-N 455.467 3.300 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1nc2ccccc2s1 9328041 PHUJAICKFYHQRV-UHFFFAOYSA-N 496.574 3.297 0 40 JGAB O=C(NCc1ccccn1)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12 9420787 LCMUGSJFCMAWOH-UHFFFAOYSA-N 475.936 3.444 0 40 JGAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1c2ccccc2Oc2ccccc21 9529786 WIKDMEBQLWRJRN-UHFFFAOYSA-N 477.586 3.192 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 9712954 DDOWNTYWFYFDIZ-UHFFFAOYSA-N 466.588 3.280 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1 9763831 DXGWJHMZCLVFNU-UHFFFAOYSA-N 486.819 3.217 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9815893 XRKRCJBXCIGSQH-FQEVSTJZSA-N 468.604 3.457 0 40 JGAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1C 9878020 GUJACEFZDYPIST-UHFFFAOYSA-N 465.495 3.347 0 40 JGAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nn12 9942679 PBZXHIXVERNDDL-UHFFFAOYSA-N 469.592 3.137 0 40 JGAB CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 10102065 IYKCNOVTKFJSKR-UHFFFAOYSA-N 459.550 3.470 0 40 JGAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 10274118 GMHHGJNYWWVDDQ-DOTOQJQBSA-N 477.993 3.145 0 40 JGAB CCOC(=O)Nc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3cccs3)NC(=O)N2)cc1 10703728 VYLZINCWUQNWKZ-SFHVURJKSA-N 473.507 3.345 0 40 JGAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 10751446 TVONJDJMHPFWNW-UHFFFAOYSA-N 467.385 3.431 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(I)cc1 11919171 NLIDIKZIEAKBJA-ZDUSSCGKSA-N 477.302 3.127 0 40 JGAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NC2CCCC2)c1 12701306 QECGVDGFJCQZCG-QGZVFWFLSA-N 450.518 3.268 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(C4CC4)nc4onc(C)c34)CC2)cc1 12778091 VQUAQELHPCZHIC-UHFFFAOYSA-N 454.552 3.254 0 40 JGAB COc1cc(C(=O)NCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1OC 12923398 RECXRZKROXTVLI-UHFFFAOYSA-N 469.563 3.458 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1 13114675 RBBBSBOHPJZIMJ-UHFFFAOYSA-N 468.564 3.140 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 13128775 NSJHTAWULIJAOX-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13496021 ARMDVDZTPBRLNM-NRFANRHFSA-N 456.591 3.394 0 40 JGAB CC(C)c1ccc([C@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 13638182 FRGWYWGBJSBWCH-VWLOTQADSA-N 473.625 3.425 0 40 JGAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 15196082 LOTYUGAXAOVNPG-HDICACEKSA-N 490.626 3.222 0 40 JGAB O=C(Nc1ccccc1)C1CCN([C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 15470063 SXMVWFPFIGNNPG-IBGZPJMESA-N 456.340 3.432 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 15501661 ODQPURAKBRJJGL-UHFFFAOYSA-N 474.579 3.236 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1c2c(nc3ccc(C)cc13)CCCC2)[C@@H]1CCS(=O)(=O)C1 16903991 HIFDJOFWALNPMS-IAGOWNOFSA-N 458.580 3.003 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1c(C)cccc12 17135796 GNIIYUYSVLZUGS-DEOSSOPVSA-N 466.563 3.484 0 40 JGAB COc1cccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 21884494 UTBMWPRKBYXYNW-UHFFFAOYSA-N 461.547 3.097 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(Cc3ccc(F)cc3Cl)nc12 23125477 SGMQLNWRGBJEBO-UHFFFAOYSA-N 471.920 3.200 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@](C)(Cc4ccc5c(c4)OCO5)C3=O)c2)cs1 23957074 BYDYJCQQLHQHHP-XMMPIXPASA-N 478.530 3.339 0 40 JGAB CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC1 24064416 BUGOMUNPRGBIPY-UHFFFAOYSA-N 491.997 3.442 0 40 JGAB CC[C@@H](c1nnc(SCC(=O)Nc2cccc(SC)c2)n1CCN1CCOCC1)N(C)C 29594918 UBIBZJZRCMFZJA-IBGZPJMESA-N 478.688 3.076 0 40 JGAB Cc1ccc(C(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)cc1S(=O)(=O)N1CCCCC1 31175482 RTQPGIJHQGIGIG-UHFFFAOYSA-N 455.580 3.073 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccnc(N(C)C)c3)cc2)c1C(F)(F)F 31238741 LGSAPRWQDVPHII-UHFFFAOYSA-N 461.444 3.459 0 40 JGAB C[C@H](NC(=O)c1ccc(Br)c(S(N)(=O)=O)c1)c1ccccc1Br 31487085 RPUHHXQLXPFJOQ-VIFPVBQESA-N 462.163 3.350 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 32510609 GKGPPMTVGRLBJG-UHFFFAOYSA-N 469.386 3.067 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(NC(=O)[C@H](C)n3cccn3)c2)cc1 32832814 DERTXPWFBITARI-KRWDZBQOSA-N 469.567 3.366 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(C(=O)Nc2cccc(Cl)c2)CC1 32911848 JYRUIFXWYUBLHM-INIZCTEOSA-N 455.946 3.253 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)NC(c3ccccc3)c3ccccc3)nc2)CC1 36447655 NDKJHZWTEBDXMZ-UHFFFAOYSA-N 496.658 3.016 0 40 JGAB CCOC(=O)c1cc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc(C(=O)OCC)c1 40069569 ADKJGVKNYNWXAI-UHFFFAOYSA-N 460.918 3.339 0 40 JGAB O=C(Nc1cccc(Br)c1)[C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 52518735 YNDKGQMEDXMNSR-HXUWFJFHSA-N 476.396 3.211 0 40 JGAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc4nsnc4c3)nn12 57315723 YNFJCBYOXJBPTA-UHFFFAOYSA-N 452.550 3.293 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1 57428085 AFMKIAMYBWGPFV-UHFFFAOYSA-N 465.531 3.319 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 57607640 CTKJAEJHGHDGEE-DEOSSOPVSA-N 488.592 3.370 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\N=C(c2ccc(OC(F)F)cc2)OC1=O 62588343 XYMHVMPEAJTOHY-PWDRSIHYSA-N 471.869 3.150 0 40 JGAB O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NCc1ccc2c(c1)OCO2 67225370 GRMSQKDFMPDMLT-UHFFFAOYSA-N 483.933 3.142 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1 67300702 NJCYMLPQUGSFGK-UHFFFAOYSA-N 454.914 3.004 0 40 JGAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1CCO 67300987 HBYMPBCSGWXDTB-UHFFFAOYSA-N 460.303 3.294 0 40 JGAB C[C@@H](NC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)c1nc(-c2ccc(F)cc2)no1 78718311 UBAAVAGGEMIJIA-MRXNPFEDSA-N 466.517 3.339 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 96536891 PPVMWMSYIPLHLC-UKWMHNODSA-N 470.525 3.300 0 40 JGAB O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 97133722 DYKASAQTKFVWSS-YYWHXJBOSA-N 474.554 3.235 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)CC)CC1 100775698 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CHHOJZHTTGPGQG-UHFFFAOYSA-N 496.538 3.453 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1 408695049 OQOJNXWUCXANKQ-UHFFFAOYSA-N 450.004 3.231 0 40 JGAB Cc1ccc(C)c(N(CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1 408706118 VMTLVTBAHGDZTI-UHFFFAOYSA-N 470.595 3.286 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 408917077 MDQAVEDRZLMMMB-VIZOYTHASA-N 478.274 3.185 0 40 JGAB Cc1ccc(NC(SCC(=O)Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375351 JJUJDGWWJKDSOX-UHFFFAOYSA-N 456.499 3.180 0 40 JGAB COc1cccc2cc(C(=O)N3CCC4(CC3)NC(=O)[C@@H]3CN(CC5CCCC5)C[C@@H]34)oc12 585106275 KUMZDAOZUYEZJA-UXHICEINSA-N 451.567 3.284 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1ccnc1C 585272308 MGQNBDFZYFROSI-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)C2)c1 585273476 PWCJSCZGYYYMLR-VWLOTQADSA-N 474.001 3.458 0 40 JGAB O=C1C(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)C(=O)N1CCc1cccs1 613983886 ACSTWKQQDQMSJN-OAQYLSRUSA-N 479.583 3.317 0 40 JGAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1nccs1)CC2 643581431 BIFZIQZWFLEKCV-UXHICEINSA-N 464.676 3.352 0 40 JGAB COc1ccc(S(=O)(=O)N(C)[C@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@@H]2O)cc1 2037819035 RGHZNIQCYDJZGI-WYNVOMDBSA-N 489.634 3.313 0 40 JGAB COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2cccc(OC)c2OC)ccc1-n1cnnn1 934203 DHMDDLWACKKRJG-UHFFFAOYSA-N 495.561 3.079 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC(C)(C)C)sc2c1 2345822 YKHKYFAHWNHVLL-UHFFFAOYSA-N 450.615 3.162 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2cccc(C)c2)cc1 2623620 CBVYNORCHALGIN-UHFFFAOYSA-N 481.603 3.455 0 40 JGAB CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OC)N2C1=O 2968047 UXSFVEBIEIHADA-IBGZPJMESA-N 493.589 3.332 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nncn2C)sc(C)c1Cc1ccc2c(c1)OCO2 3271541 BUNGFKUMFNCMTA-UHFFFAOYSA-N 474.564 3.412 0 40 JGAB O=C(COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)NCc1ccccc1Cl 3375843 NZMHVJHTFKCEDZ-GCJKJVERSA-N 462.930 3.229 0 40 JGAB CCn1c(CSc2nnc(-c3ccoc3C)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21 3495852 LLOWTJTXNFUTQZ-UHFFFAOYSA-N 460.585 3.296 0 40 JGAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1 3530293 SWMVURXXXPCAMB-UHFFFAOYSA-N 453.472 3.298 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1N(C)S(=O)(=O)c1ccccc1 4199865 ZLOWBRCKWUSLRC-IAGOWNOFSA-N 452.598 3.187 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6074710 QCFILWSMOMRANN-OAHLLOKOSA-N 477.637 3.246 0 40 JGAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 8751564 KTWQFYZMCTZBCH-QFBILLFUSA-N 450.557 3.250 0 40 JGAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1 8832750 UQZMOBUNVXQUQK-UHFFFAOYSA-N 487.607 3.417 0 40 JGAB O=C(COC(=O)CCNS(=O)(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl 8880763 ODORJMIAJIZPCW-UHFFFAOYSA-N 470.878 3.271 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918765 MXAHFHCIODEZBJ-UHFFFAOYSA-N 472.494 3.455 0 40 JGAB C[C@@H](c1ccccc1)N(C)CC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 8923679 UICUFRCFCBOWSM-KRWDZBQOSA-N 466.563 3.218 0 40 JGAB COc1c(C)cccc1C(=O)NC(=S)NCc1ccc(-c2nn3c(C)nnc3s2)cc1 9142398 AOWGYZWIGSUGOL-UHFFFAOYSA-N 452.565 3.283 0 40 JGAB CC(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc21 9467439 IURKVUIUUBBIAJ-QHCPKHFHSA-N 459.458 3.420 0 40 JGAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 9491074 AMHAWVBSEGEPNI-ZNWBTVJYSA-N 469.607 3.258 0 40 JGAB O=C(NCc1cccnc1)c1c(O)nc2c(Br)cc(Br)cc2c1O 9580715 ACHBEKURQAOTIX-UHFFFAOYSA-N 453.090 3.496 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9586434 PBWBZIKWSDHPMZ-PXNSSMCTSA-N 463.534 3.202 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccc(Br)cc1 9591254 JNOAYMZSPIFMKZ-ZDUSSCGKSA-N 479.714 3.022 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1C 9634462 ZICWIFNZHVXCTB-KRWDZBQOSA-N 488.562 3.003 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3coc(CSc4nc(C)cc(C)n4)cc3=O)CC2=O)cc1 9829326 WUFIKDROYAWIJA-MRXNPFEDSA-N 481.530 3.306 0 40 JGAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9865488 BCFPDRJQEQIVBV-NRFANRHFSA-N 495.605 3.381 0 40 JGAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(C2CCCC2)c1C 9968804 DRBYGLKULRPEOY-UHFFFAOYSA-N 478.640 3.367 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(C(=O)OC)Nc3nnnn32)cc1 10232024 ASWQUPJERVZGBQ-SFHVURJKSA-N 484.310 3.159 0 40 JGAB CCOC(=O)[C@@]1(CC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498105 YSWQHCQXQIVKLU-GIRPNKPCSA-N 494.544 3.068 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4nc(N)nc(Nc5ccc(F)cc5)n4)C3=O)ccc2c1 12618019 UQHDBNPHRFRAFI-VWLOTQADSA-N 487.495 3.466 0 40 JGAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)C1 12713592 BWICEMGISGMMBC-MZNJEOGPSA-N 472.549 3.155 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 12819320 OVCQCQPSPPIRDE-KRWDZBQOSA-N 472.636 3.374 0 40 JGAB C[C@]12C(=O)N(c3ccc(C(=O)NC[C@@H]4CCCO4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 12858112 YYMIIEXYCJHFSN-QYBDOPJKSA-N 458.518 3.317 0 40 JGAB biogenic C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12870116 CCQPWILOLZADDU-OAHLLOKOSA-N 456.395 3.468 0 40 JGAB CCOc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1OCC(=O)N1CCOCC1 13127894 QFJXAWUECSLFQL-UHFFFAOYSA-N 466.456 3.272 0 40 JGAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507281 VPZLCOQZBYSLEN-RUZDIDTESA-N 488.544 3.440 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1C 14244813 ZHJQUKZEDVVIMW-NRFANRHFSA-N 499.633 3.252 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 14257330 FWKDRURLVZRJLL-UBXANZILSA-N 466.584 3.226 0 40 JGAB O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCCc1ccc(Cl)cc1 15107318 SCACWGUIVULRHC-UHFFFAOYSA-N 457.918 3.328 0 40 JGAB Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc(=O)c2c1 16740156 SKCWVQYSBIIILE-IYBDPMFKSA-N 456.520 3.152 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2CCC[C@@H]2c2ccc(OC)cc2)CC1 21581149 VSRMIUAACRVNJD-RUZDIDTESA-N 464.610 3.177 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1ccc(Br)cc1 22896018 PRKJODGXZQWKSK-UHFFFAOYSA-N 466.328 3.386 0 40 JGAB COc1ccc(N2C[C@H](C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)CC2=O)cc1 25339962 LRFIIZSQTFUBKP-GFCCVEGCSA-N 456.852 3.344 0 40 JGAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1 26855728 XCEXADNQMRQJDY-UHFFFAOYSA-N 482.562 3.323 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)Nc1ccc(Br)cc1 32640186 ZRVIUMNEGYKLML-IRXDYDNUSA-N 480.409 3.163 0 40 JGAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(C(C)=O)cc6)C(=O)[C@H]54)[C@@H]23)c(OC)c1 33821748 GJVWKJFPEALTBA-LJRZUCCGSA-N 460.486 3.081 0 40 JGAB O=S(=O)(c1ccc(N2CCCC2)c(N[C@H](O)c2ccccc2Cl)c1)N1CCOCC1 33851123 RGGQYMHBEQOWGZ-OAQYLSRUSA-N 451.976 3.064 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl 39986488 OYHZYOVVWQBZCQ-UHFFFAOYSA-N 485.002 3.125 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCNC(=O)CCC(=O)c1ccccc1 49574875 JQBZKDKDUBCGPR-UHFFFAOYSA-N 476.533 3.140 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 56945686 NEPFWTKCIVRRLZ-QHCPKHFHSA-N 464.541 3.023 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N(C)C3CCCCC3)cc2c1 57584855 UQRJBDWEUUNAMU-UGKGYDQZSA-N 452.559 3.056 0 40 JGAB Cc1cc(Oc2ncccn2)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1 58108895 PDBYJWBCZWMPJT-KRWDZBQOSA-N 471.539 3.222 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2N2CCN(CCc3ccncc3)CC2)c1 58265909 KMRPPAKHDVITSD-UHFFFAOYSA-N 464.591 3.450 0 40 JGAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1C(=O)NCc1ccco1 95541002 KFHDQMORYSRCTL-UHFFFAOYSA-N 487.482 3.384 0 40 JGAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C(C)=O)cc6)C(=O)[C@H]54)[C@@H]23)c(OC)c1 100204663 GJVWKJFPEALTBA-BYTNVRJQSA-N 460.486 3.081 0 40 JGAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)ccc1O 101942779 LQRXVRDYPFEJOP-JFIYKMOQSA-N 454.529 3.255 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@H]4C[C@@H]5CC[C@@H]4C5)cc3)nc2n1 101988995 UMCXHDCWNJNXML-WOCWXWTJSA-N 468.583 3.096 0 40 JGAB Cc1nnn(C23C[C@@H]4C[C@H](CC(c5nc6c7cnn(-c8ccccc8)c7ncn6n5)(C4)C2)C3)n1 102647099 FNIANQJRSBFVLK-WADIDORASA-N 452.526 3.005 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1 222976874 DKNJEZRPKCSNKE-QHCPKHFHSA-N 482.558 3.019 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 224434776 VPMXICBSCXJXEX-RBZFPXEDSA-N 468.959 3.152 0 40 JGAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2c3ccc(Br)cc3C[C@H]2C)c1 260731018 CAEMVZPWHSNZAX-GFCCVEGCSA-N 453.358 3.347 0 40 JGAB O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 500980095 SJVGCPWDMBQYJG-UHFFFAOYSA-N 487.486 3.121 0 40 JGAB Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(Br)cc1 585265288 HBSBHMRMOSLJFR-UHFFFAOYSA-N 489.395 3.345 0 40 JGAB COCC12CCCCN(C(=O)c3ccnc(N)c3)CCOc3ccccc3C(=O)N(CC1)CC2 643575662 XZLZYELGBJOXFX-UHFFFAOYSA-N 466.582 3.238 0 40 JGAB COc1ccc(C(=O)[C@@H](NCCNC(=O)c2nc3ccccc3s2)c2oc(C)cc(=O)c2O)cc1 1547138568 CMWFPLMVQTTXIW-HXUWFJFHSA-N 493.541 3.216 0 40 JGAB biogenic CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12 850082 SCEXCFASYAWFHM-QGZVFWFLSA-N 468.579 3.155 0 40 JGAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 1263276 WQCXNIWGLNVGFN-UHFFFAOYSA-N 474.652 3.193 0 40 JGAB CCOc1cc(C2C(C(=O)OC)=CN(C)C=C2C(=O)OC)cc(Br)c1OCC 1459558 GKMSEYCKTNICFF-UHFFFAOYSA-N 454.317 3.389 0 40 JGAB O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1cc(F)ccc1F 2641761 HDYBLZRIPDHFTL-UHFFFAOYSA-N 480.562 3.481 0 40 JGAB COC(=O)c1cc(=O)n(Cc2ccc(N3CCCC3=O)cc2)/c(=N/c2ccc(F)cc2)s1 2727972 MQZVBFJJUWTJHQ-BZZOAKBMSA-N 453.495 3.243 0 40 JGAB O=C(OCc1ccc(Cl)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 3228435 GJSAGEKFXIRHFA-UHFFFAOYSA-N 474.760 3.480 0 40 JGAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(C)(C)C)c1 3319340 RPYGVKCNNGISQS-UHFFFAOYSA-N 456.923 3.376 0 40 JGAB O=C(N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc5c(c4)OCO5)cc3C(=O)N2C1)c1ccccc1 8297782 HLIZMYMJRANCOS-RXVVDRJESA-N 455.470 3.048 0 40 JGAB biogenic,in-vitro C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 8728331 FLGNSHMBHSVVNU-KRWDZBQOSA-N 465.579 3.389 0 40 JGAB CCn1c(CSc2nnnn2-c2ccc(O)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8861494 DETCUDKJAWTMHX-UHFFFAOYSA-N 499.622 3.204 0 40 JGAB O=C(OCC(=O)N1CCSc2ccccc21)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9011581 VTAILHZOABSGGC-UHFFFAOYSA-N 462.483 3.372 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)nc(O)n(-c2cc(OC)ccc2OC)c1=O 9058791 CGVHUDHOFJWBOS-JOCHJYFZSA-N 462.506 3.110 0 40 JGAB biogenic C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9140243 JDWBCUYPSLOMGW-HOTGVXAUSA-N 456.992 3.461 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Br)cc3C)cc2C1=O 9701014 JTHBMUJQKIDCAO-UHFFFAOYSA-N 489.322 3.186 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1S(=O)(=O)N1CCCCC1 9713774 GEOFFZCFMHJUHB-UHFFFAOYSA-N 478.552 3.244 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)CC2=O)cc1OC 9751031 XYJIEZXWFXACEF-GDBMZVCRSA-N 485.606 3.019 0 40 JGAB Cc1nc(-c2ccccc2)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 9986647 MOONMTXQDOPTJO-UHFFFAOYSA-N 478.574 3.195 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10332080 HOIKTQMYEAOOPW-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1 11859886 ZYZGIDNIIMJZPB-OAQYLSRUSA-N 474.542 3.371 0 40 JGAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c(c2=O)SCC3)c1 12140575 BFAJWFMOMRNRRA-UHFFFAOYSA-N 466.588 3.327 0 40 JGAB O=C(Nc1ccn(-c2ccccc2)n1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12589145 JJLMWJJXKHRLTP-UHFFFAOYSA-N 495.605 3.136 0 40 JGAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1cccc(S(=O)(=O)N2CCOCC2)c1 12754595 ZPHNKJLDKYIBEH-GOSISDBHSA-N 452.985 3.328 0 40 JGAB COC(=O)c1cc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc(C(=O)OC)c1 12815467 ABSZBDFPVBFOTH-UHFFFAOYSA-N 476.485 3.207 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)cc1 12900498 AHKOITIZRPAKNU-UHFFFAOYSA-N 475.517 3.394 0 40 JGAB O=C(CSc1nnc(NCCc2cccs2)s1)NCc1ccccc1CN1CCOCC1 12907243 WXCVEJRVFRJHGF-UHFFFAOYSA-N 489.692 3.495 0 40 JGAB O=C(c1cccc2c3c([nH]c12)CCCC3)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12950292 QBVWFTBBWPICKP-UHFFFAOYSA-N 495.601 3.355 0 40 JGAB COc1ccc([C@@H]2[C@H]3C(=O)N(N(C)c4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]3ON2C)cc1 13144136 FNKVKHAYTQDAIG-BZUAXINKSA-N 470.835 3.086 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508282 YLWYNCKKEJNCJA-XMMPIXPASA-N 479.487 3.247 0 40 JGAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509179 LFSRWZMXEHXJLQ-VWLOTQADSA-N 491.523 3.116 0 40 JGAB Cc1c(-c2ccccc2)sc(NC(=O)c2cccc(-n3cnnn3)c2)c1C(=O)N1CCOCC1 14389668 XUGJKLPCKBRPBN-UHFFFAOYSA-N 474.546 3.424 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 16047662 IDIXMIIAWLGRKT-SFHVURJKSA-N 453.495 3.342 0 40 JGAB COC(=O)CCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc2c1=O 17180761 QHYSUQZNVACDHK-UHFFFAOYSA-N 476.352 3.453 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2cccc(Cl)c2)cc1 17287935 XZGJVCZSCJBSFF-UHFFFAOYSA-N 480.015 3.170 0 40 JGAB CN(C)C(=O)[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)c1ccccc1 19298207 DTUMIOSHTSXMJN-XMMPIXPASA-N 499.633 3.448 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c1 19856632 PMKJLKGFSNHFDK-UHFFFAOYSA-N 498.557 3.253 0 40 JGAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1C[C@@H]1CCCO1 19940683 ZEPADLLWURPNBF-URXFXBBRSA-N 474.565 3.314 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 21526509 JZARXIQKPOTFRL-OALUTQOASA-N 459.612 3.413 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2)cc1 22757235 HTVUEHYSWYJIJI-UHFFFAOYSA-N 495.557 3.409 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)[C@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 24527649 BVCXIJMARQVNQU-INIZCTEOSA-N 464.831 3.359 0 40 JGAB 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CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(OC)cc6OC)=NO[C@H]45)[C@H]3C2=O)cc1 100204881 MARLQCIXXTVJFL-ZPOOQCFYSA-N 490.512 3.055 0 40 JGAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2cccc(OC)c2)cc1 100396799 NFKCNEXNQBINOZ-ISGSKPSGSA-N 458.514 3.361 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccc(F)cc1 102621663 SWARATDWIPJEPZ-WMZOPIPTSA-N 467.522 3.048 0 40 JGAB COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(OCc4csc(C)n4)cc3)s2)cc1 105328578 LZMDBYXPHGZLEH-IHKZTNIUSA-N 464.568 3.281 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222374964 MLHZFVQDIOULAD-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)CC1 222630111 DMWXTNNZVREPEV-QGZVFWFLSA-N 466.003 3.160 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1cccc2ccccc12 222830780 RZURSURDQFYOHF-UHFFFAOYSA-N 474.966 3.209 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 222963006 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COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 409309586 JIRKSDMSIAVXMA-UHFFFAOYSA-N 482.514 3.094 0 40 JGAB C[C@@]1(c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)c2)NC(=O)NC1=O 512332959 DFANFFMUNQWOMI-MYUZEXMDSA-N 470.529 3.385 0 40 JGAB O=C(NC1CCCCC1)NC1CCN(C(=O)NCc2cccnc2OCC(F)(F)F)CC1 514477726 YOVMRPBFARNUGW-UHFFFAOYSA-N 457.497 3.329 0 40 JGAB O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCN1CCCC1 643573503 WNBYDIORQOHLGN-UHFFFAOYSA-N 492.664 3.122 0 40 JGAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)Cn3cncn3)CC2)C(=O)N1 643580258 SJXZYMSGHMBUBP-QFIPXVFZSA-N 467.614 3.223 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 2037905453 JZTUSYXSHWIBPN-HHHXNRCGSA-N 483.584 3.300 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@H]1CCCO1 914765 ULNRTORLVKXFLC-LJQANCHMSA-N 484.574 3.301 0 40 JGAB COc1cccc(CN(Cc2ccccc2OC)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1 934180 FPCQCNADJBHXNY-UHFFFAOYSA-N 495.561 3.079 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 1328914 WUDVPERUJZBSQE-UHFFFAOYSA-N 471.579 3.097 0 40 JGAB O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)NCc1cccs1 3400888 CXOLKBIBJBYPHN-UHFFFAOYSA-N 496.969 3.492 0 40 JGAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2cc(S(N)(=O)=O)ccc21 6153563 LHLHZVSVNHTVCK-CQSZACIVSA-N 490.607 3.374 0 40 JGAB COc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 8749973 BIDQGNFNXFBVBT-UHFFFAOYSA-N 485.425 3.083 0 40 JGAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCS[C@@H]1c1ccccc1F 8755704 JXUZEXXSQKLNBJ-DENIHFKCSA-N 452.511 3.044 0 40 JGAB COc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 8824217 FDCYIWQUQSCMKB-UHFFFAOYSA-N 484.455 3.464 0 40 JGAB COCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 8845419 VFHZLUZHLGCFER-JOCHJYFZSA-N 453.495 3.308 0 40 JGAB CCOc1ccc2nc(SCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)[nH]c2c1 9219761 FMDUMNJZVJEXES-INIZCTEOSA-N 451.614 3.402 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1CC(F)(F)F 9315172 BTNQDYLVPWHTNX-QFIPXVFZSA-N 479.455 3.478 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/C4=Cc5ccccc5O[C@@H]4C)sc3nc2=O)cc1 9346439 CJBSMBDDDYDOKY-AJIWAEEYSA-N 473.554 3.255 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C1=O 9368864 TVYYXWGIWMMDBU-XMMPIXPASA-N 476.562 3.125 0 40 JGAB C[C@H](Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9494074 UCSSGSIHKWHPTD-HNNXBMFYSA-N 469.426 3.463 0 40 JGAB Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c1C 9518233 JKXHYQBKDHWIEW-UHFFFAOYSA-N 492.355 3.308 0 40 JGAB COc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccc(OC)c(OC)c4)c3C)ns2)c1 9639020 NVFUGFCRVJCSBP-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 9692325 WMXLBCDWZMPIJK-ZIAGYGMSSA-N 464.397 3.267 0 40 JGAB C[C@H](CSc1nc2ccccc2s1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 9712983 WGUWBBMMODZVSF-VIFPVBQESA-N 466.386 3.224 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nnc1C1CC1 9951633 AXDPHOFKNNMGCN-UHFFFAOYSA-N 463.629 3.389 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(C(=O)c2ccco2)CC1 9954917 OEIHARROKIGFDR-UHFFFAOYSA-N 459.568 3.335 0 40 JGAB COc1cc(C(=O)NCCSc2ccc(Br)cc2)cc(Cl)c1OCC(N)=O 11239751 BBQKAPQRFTXKGW-UHFFFAOYSA-N 473.776 3.497 0 40 JGAB COc1cc(C(=O)OCC(=O)NC(C)C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 11406045 ZBSBWUZUXMJVSS-UHFFFAOYSA-N 468.428 3.413 0 40 JGAB C[C@H](NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-n2ccnc2)cc1 12547782 ZQFBMFLXWVDKRQ-IBGZPJMESA-N 498.605 3.360 0 40 JGAB O=S(=O)(c1ccc(Sc2nc3c(n2-c2ccccc2)CCCC3)nc1)N1CCOCC1 12601483 ANHXTFQOXPIUFN-UHFFFAOYSA-N 456.593 3.318 0 40 JGAB O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12643214 BGYIIQXCCKIDRI-UHFFFAOYSA-N 470.547 3.350 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 12908446 GQZPHCNDVGENSQ-LJQANCHMSA-N 452.536 3.370 0 40 JGAB O=C1Nc2cc(Cl)ccc2S[C@H]1CC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 12931955 DELVLRRGVIFLAI-INIZCTEOSA-N 486.040 3.174 0 40 JGAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(=O)oc2c1C 13039961 PFUAFNQVDHZQDD-UHFFFAOYSA-N 484.574 3.078 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)Nc1cccc2ccccc12 13040272 HJCQKOYVCGLDPW-UHFFFAOYSA-N 463.481 3.202 0 40 JGAB CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13085220 ZSZNECRXDBLOQM-NRFANRHFSA-N 460.937 3.339 0 40 JGAB CC[C@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 13085621 SHTSHYPZJCGIOA-KRWDZBQOSA-N 454.600 3.190 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509069 VQBSFQCMGMPNPM-DEOSSOPVSA-N 479.487 3.247 0 40 JGAB O=C(NCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 13624951 IOMJSZLDSOABTE-AWEZNQCLSA-N 450.973 3.062 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 14120758 UEFOVKCUQXLRIA-IBGZPJMESA-N 460.625 3.195 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 16013431 XUMGYZOJSRZCLJ-DFIMXKNXSA-N 469.516 3.032 0 40 JGAB Cc1ccc(C(=O)Nc2cccc(C=C(C(=O)NC[C@@H]3CCCO3)C(=O)NC[C@H]3CCCO3)c2)cc1 16694849 HLIICFDFBKSCPT-PSWAGMNNSA-N 491.588 3.221 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N[C@H](C)c3ccccc3)c2)cc1 18004103 NDSDPXJWXQGANL-GOSISDBHSA-N 481.574 3.445 0 40 JGAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 18099828 YJGYHPPKIYKRCE-QFBILLFUSA-N 498.605 3.061 0 40 JGAB O=C(CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1)Nc1ccc(F)cc1 18126137 PPZDOQUYJJAJKK-UHFFFAOYSA-N 484.535 3.470 0 40 JGAB CCN(c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1)S(C)(=O)=O 19937789 LOYREVMXPBECKJ-UHFFFAOYSA-N 466.003 3.162 0 40 JGAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1 20503891 FDQMFYWZROBTHT-QNWVGRARSA-N 487.570 3.363 0 40 JGAB biogenic,in-vitro CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)cc2)CC1 22471584 ZSSIVFDOKRJCHL-UHFFFAOYSA-N 497.596 3.079 0 40 JGAB Cc1cccc(NC(=O)[C@H](C)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 22933608 AIHVPIVIJNAYFG-KRWDZBQOSA-N 465.623 3.317 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3 23908955 FGVWWNSSRSEILS-KRWDZBQOSA-N 478.618 3.147 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C1 26786365 AUBGKXPBXQMQJM-HDICACEKSA-N 473.595 3.437 0 40 JGAB Cc1nc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc1SCC(N)=O 31798994 MNEINGKYOCFRFW-UHFFFAOYSA-N 459.519 3.298 0 40 JGAB COCCn1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3 32691754 OHWJBUXOEMNDOM-GOSISDBHSA-N 486.663 3.104 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CCCCN1C(=O)c2ccccc2C1=O 32753433 GVXHBXGPZPOKHB-OAQYLSRUSA-N 466.534 3.243 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)c(OC)c1 32896021 VPKBIMPSKNDHHF-CALCHBBNSA-N 490.578 3.166 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(OC)c(OC)c4)c3N)c(C)o2)cc1 33291813 ZKAFOWRRIKSQOF-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3cccc(Br)c3)C2)s1 40157284 ASCRKIOYVXCEBM-OAHLLOKOSA-N 487.441 3.415 0 40 JGAB COc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1 44882249 TTXICFIHSDISNS-UHFFFAOYSA-N 487.622 3.200 0 40 JGAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)c1 67218214 AMVQTXMLKHZFCF-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)Nc1c(C)nn(C)c1Oc1cccnc1 72301201 AVDDGDVGERRJHP-UHFFFAOYSA-N 465.539 3.311 0 40 JGAB CC(=O)Nc1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(S(C)(=O)=O)cc3)c[nH]2)cc1 72321996 FRQRUTWEQMRMRX-QFIPXVFZSA-N 454.552 3.012 0 40 JGAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1 89624038 DEMSAQGFDWZBMR-UHFFFAOYSA-N 471.501 3.147 0 40 JGAB O=C(c1ccccc1OCCOc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 89845798 XUZFTPDAKFDHKC-UHFFFAOYSA-N 472.588 3.353 0 40 JGAB COC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 118935454 FXARZJHBQCBXCK-ANOHQQIBSA-N 450.572 3.407 0 40 JGAB CN(CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccccc1 223340000 CHQDLMXDJPBCBO-UHFFFAOYSA-N 465.988 3.249 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223677458 YJVFHXUINMQFSA-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224429569 BTOWJKYLLYHYSL-KRXBUXKQSA-N 485.389 3.223 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCC2)cc1 224517561 YCHXZCXANMJQBF-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224584065 CCFNKPJXWWDCGW-ZRBLBEILSA-N 467.610 3.216 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224680631 URQASFACFBJLKL-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225044368 ZATQMJRKDMQNTC-VQTJNVASSA-N 499.633 3.252 0 40 JGAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)ccc1NS(C)(=O)=O 225441666 DEXQBGVFGAEHBN-WOJBJXKFSA-N 457.581 3.275 0 40 JGAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225557363 ZMGHWRIBQYRWGD-ACJLOTCBSA-N 456.511 3.404 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230164 MQTZZZZCWZOLCQ-HULNYRCFSA-N 452.482 3.190 0 40 JGAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)c1 257220597 DLIJSDUJVFPNKX-SANMLTNESA-N 459.550 3.491 0 40 JGAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 257231805 GIGZSXWQXIQICD-HOYKHHGWSA-N 453.926 3.279 0 40 JGAB Cc1cccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257268890 MNQXOASFCFQTAD-VWLOTQADSA-N 472.607 3.094 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCN2CCCC2)C1)N1CCOCC1 257282609 OUMMXGPYIWLTAY-RUZDIDTESA-N 478.033 3.062 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 408654342 BIDUREMNQYHUAD-IPELMVKDSA-N 450.491 3.416 0 40 JGAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)N1CCCCC1 408671349 KLXULIBFOJRCMM-YCIYHOANSA-N 479.374 3.398 0 40 JGAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)CN1CCN(C)CC1 643584059 KIPHCKGSFCXARJ-QHCPKHFHSA-N 472.674 3.202 0 40 JGAB NC(=O)[C@H]1CCCN(c2ccc(C(=O)N3CCCC[C@@H]3COC(=O)N3CCCCC3)cc2)C1 1636187993 BUDYOFFUNBMZDS-RBBKRZOGSA-N 456.587 3.006 0 40 JGAB CCOc1c(I)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC(C)C)cc1OC 642274 NYLASKXMZPZPLN-HNNXBMFYSA-N 490.363 3.443 0 40 JGAB CCOc1c(I)cc([C@H]2NC(=S)NC(C)=C2C(=O)OC(C)C)cc1OC 642275 NYLASKXMZPZPLN-OAHLLOKOSA-N 490.363 3.443 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCCc1ccccc1)OCCO3 891296 OSLSWBUJPBBASK-OAQYLSRUSA-N 479.602 3.398 0 40 JGAB COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc(Br)c1OCc1ccc(C)cc1 960114 GNXDHCJDQKAHQX-IBGZPJMESA-N 484.354 3.364 0 40 JGAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)c1 1150407 KBKQESHMAIQZMS-PZDOZLBDSA-N 482.558 3.105 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)cc1 2616573 LISWHUOZIPVXIO-UHFFFAOYSA-N 460.368 3.017 0 40 JGAB COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 3251829 YFKLIAROZFCKDY-UHFFFAOYSA-N 461.536 3.404 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1CCCc2ccccc21 3310716 WOEOCNNCIZSBRQ-KRWDZBQOSA-N 468.531 3.283 0 40 JGAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 3323488 QORADEGUBFAHEF-UHFFFAOYSA-N 459.380 3.487 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)ccc1F 3361633 VJJGAZARSDROFN-UHFFFAOYSA-N 471.510 3.126 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1C 3372840 SQRXQZYEUYPEDA-UHFFFAOYSA-N 464.474 3.180 0 40 JGAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 3407748 LYISMMCANWWUBK-QGZVFWFLSA-N 490.603 3.122 0 40 JGAB O=C(CSc1nnc2sc3ccccc3n12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3495761 MLIJZDABEBFBAE-UHFFFAOYSA-N 473.605 3.459 0 40 JGAB CN(C)c1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 3771113 AYJUWHJJNUFZPY-UHFFFAOYSA-N 499.571 3.123 0 40 JGAB CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C 4015591 PVIAVKXZSKFGDZ-YADHBBJMSA-N 486.565 3.093 0 40 JGAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c2ccco2)cc1 8601285 KUKDVFPJPMIHCY-NRFANRHFSA-N 474.966 3.232 0 40 JGAB O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 8684706 ZZXKSLJTOMRCED-STZFKDTASA-N 454.486 3.421 0 40 JGAB CCN(C(=O)[C@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1)[C@@H]1CCS(=O)(=O)C1 8720204 ZSYYGZUFWCCBKL-SWLSCSKDSA-N 472.430 3.355 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1SC[C@@H]1CCCO1 8735720 UJVAZXFZCNQGOZ-SFHVURJKSA-N 462.593 3.231 0 40 JGAB C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 8934282 JHWLVNXUVYLTGT-UXBLZVDNSA-N 455.765 3.469 0 40 JGAB biogenic COc1ccc(OCc2nnc(SCC(=O)NC(=O)c3cccn3C)n2-c2ccccc2F)cc1 8966259 PKMGZCNAYSDCBA-UHFFFAOYSA-N 495.536 3.381 0 40 JGAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 8987074 WEHLLHQIEXCWTI-JOCHJYFZSA-N 492.345 3.413 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1Cl 9190917 VBNWNJZBFVCUCZ-QFBILLFUSA-N 491.997 3.097 0 40 JGAB CCn1c(SCC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9338223 ICXIOUBOLJIGKM-UHFFFAOYSA-N 465.622 3.422 0 40 JGAB CCS(=O)(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCOCC1 9403849 MEACRCPJRGWZLF-UHFFFAOYSA-N 494.422 3.392 0 40 JGAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2ccnc2)cc1 9466691 XGJLBYIPZZNTSZ-IBGZPJMESA-N 452.580 3.467 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccccc1 9631815 BLVGFBPEJZLMKE-UHFFFAOYSA-N 471.608 3.480 0 40 JGAB Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4ccc(S(C)(=O)=O)nn4)c3)cc2s1 9650476 VCEKWIHDTJXIHV-UHFFFAOYSA-N 460.562 3.266 0 40 JGAB CCCCn1c(SCC(=O)NCCCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9716506 MKXKZLYMVKSXGD-UHFFFAOYSA-N 460.625 3.325 0 40 JGAB Cc1ccc(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 9746742 RVIGTEZEPDDZNT-HSZRJFAPSA-N 475.636 3.025 0 40 JGAB O=c1cc(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)nc2sc3c(n12)CCCC3 9960075 DWVOPQNBZZKOHB-UHFFFAOYSA-N 498.609 3.484 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccccc2CN2CCCC2)C(C)C)c1 10213070 DAJJLASYRUHNNW-DEOSSOPVSA-N 453.583 3.370 0 40 JGAB CC(C)CN1C(=O)CC(=O)N[C@@H]1SCC(=O)NCCC(c1ccccc1)c1ccccc1 10426535 JVIMFMRUMAWCOQ-VWLOTQADSA-N 453.608 3.346 0 40 JGAB CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341902 SHZZDTSNAUQEHJ-IBGZPJMESA-N 467.551 3.208 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCCCO2 12594857 JUMZNRIHNMMZFZ-UHFFFAOYSA-N 459.568 3.463 0 40 JGAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CCCc2ccccc2)C1=S 12629568 DXELNPYNTIWUKM-FQEVSTJZSA-N 453.564 3.252 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 12750429 KUBXCDWAEJLEBS-QFIPXVFZSA-N 488.606 3.477 0 40 JGAB Cc1ccccc1OCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 12870479 WJQZISPGSUGGJI-UHFFFAOYSA-N 462.568 3.211 0 40 JGAB C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C 12873695 RXTRTNQXCHNARZ-UGSOOPFHSA-N 453.520 3.185 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)NCc1ccc(CN2CCOCC2)cc1 12983420 FDEKBGCDVKIQKB-XMMPIXPASA-N 465.594 3.133 0 40 JGAB CCCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12997455 PQFGRAPOKGUFFQ-UHFFFAOYSA-N 458.580 3.337 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1 13016301 HWSYWOVXEOEXNS-QGZVFWFLSA-N 458.536 3.248 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 13100798 GDZRLHBMJAMKBU-BWCLHNGZSA-N 481.549 3.069 0 40 JGAB CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1S(=O)(=O)N1CCCCC1 13112400 ZXVWLWJPHVIXSX-UHFFFAOYSA-N 484.578 3.381 0 40 JGAB CCN1CCN(C(=O)[C@H](Cc2ccccc2)NCC(=O)Nc2cccc(C(F)(F)F)c2)CC1 13145638 KGWVSGZYWTTXQK-NRFANRHFSA-N 462.516 3.009 0 40 JGAB CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 13501362 XVLPFOVWNSQLIO-YKSBVNFPSA-N 470.545 3.213 0 40 JGAB Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)no1 13579024 BWAFNWKPDFETKI-ULQDDVLXSA-N 455.492 3.013 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 13678691 KWZWJONZPJHTFK-INIZCTEOSA-N 453.967 3.291 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 13692735 SMSMEHDAVNEYLX-PHBCIFJZSA-N 492.510 3.366 0 40 JGAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1Cl 14234565 MCURQVSQVSFCAR-NSHDSACASA-N 451.314 3.133 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)CC1 15783300 YJPUAKWBIANHQC-QHCPKHFHSA-N 491.617 3.392 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 16013989 GHHFKXUOXBFTTK-QZTJIDSGSA-N 487.622 3.293 0 40 JGAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cc2ccccc2oc1=O 16047858 SUFHIKALVDAEIU-UHFFFAOYSA-N 497.510 3.458 0 40 JGAB Cc1cc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2)nc(C(C)C)n1 16103128 LJQKGJLWMYAZIP-UHFFFAOYSA-N 485.654 3.354 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 17974358 ICJQXOSVTSBBTA-OKILXGFUSA-N 471.863 3.097 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4n32)cc1 19817531 LQJXBBKDTPUNMV-WIYYLYMNSA-N 462.506 3.309 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Br 19938183 ZVDIGIFICGWKPD-UHFFFAOYSA-N 464.385 3.417 0 40 JGAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)cc1 20411238 NZXMRRAMKAHFAM-LSYYVWMOSA-N 486.616 3.308 0 40 JGAB biogenic CCc1cc2oc(=O)cc(COC(=O)C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)c2cc1Cl 23425359 NKWZTHVXFWNVBI-UHFFFAOYSA-N 489.908 3.165 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCc3c(C(=O)OC)cccc32)ccc1OC 25192110 QLUQGRFVRMELKC-UHFFFAOYSA-N 460.552 3.105 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)N(CC)CC)CC3)cc2)cc1 26931496 CIJBQHZVMVUPSY-UHFFFAOYSA-N 488.610 3.106 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2NC1=O 27019625 CBPHYABGUUYHQG-OAHLLOKOSA-N 451.504 3.483 0 40 JGAB CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 33000571 SWISJXPPFWERTC-MHZLTWQESA-N 488.544 3.103 0 40 JGAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 35489032 DBEBFUHCNZRZAH-MOPGFXCFSA-N 450.589 3.400 0 40 JGAB CCOc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 38752405 PEMQFBBZUAFWMU-UHFFFAOYSA-N 492.594 3.085 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(F)c3)nc2O)cc1OC 64592035 JBNIBJVODAGNPS-UHFFFAOYSA-N 493.538 3.211 0 40 JGAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 89836795 QESYGVMLJUXMCR-UHFFFAOYSA-N 484.549 3.317 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)Nc2c(Br)cc(Cl)cc21 95478335 XCTYTKBLEINPMY-LJQANCHMSA-N 499.716 3.493 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Br)no4)[C@H]3C2=O)cc1F 101262365 XVKJFYWDKXYJEL-DLBZAZTESA-N 485.273 3.440 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 103536335 WGBDCNYTDUYXSV-YSTOQKLRSA-N 469.419 3.311 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222372022 ZDQWOCYIGHRVDO-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 222917024 MCQRNNIZEQUZQK-UHFFFAOYSA-N 460.552 3.228 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224653273 ZXUZEIBFSQKNBK-IBGZPJMESA-N 477.602 3.150 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 224653409 UOLZUXNAJRSCSO-IBGZPJMESA-N 477.602 3.150 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1)c1ccccc1 224719168 YZGKWHMJCGFXKB-UHFFFAOYSA-N 493.629 3.415 0 40 JGAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224762608 IKTYJJXMKCRQAC-UHFFFAOYSA-N 486.521 3.459 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225405411 BMUWVPQZPNLVQV-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(OC)cc(OC)c1 225489197 LFTYITSVGNZEND-CQSZACIVSA-N 465.344 3.008 0 40 JGAB Cc1nc(NS(C)(=O)=O)sc1C(=O)NCCCNc1ccnc2cc(Cl)ccc12 225876605 JLAPWIDTIPHKTP-UHFFFAOYSA-N 453.977 3.257 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccn1)CC2=O)NC1CC1 253404570 RDXUITLDUIDHDD-BQNLEMKZSA-N 474.605 3.166 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260730618 KATMCDMTOZUNAA-GOSISDBHSA-N 480.030 3.356 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 260936320 YJKQWJIVVQPFQG-JOCHJYFZSA-N 487.666 3.301 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)CC1 408560720 PPYTXPZLUTZUGX-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB COC[C@@H](C)NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 408623008 XHHGRARBHKHZHH-OAHLLOKOSA-N 455.374 3.104 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408646615 VUUFQDJPVIEITK-ONDOQCJMSA-N 486.499 3.342 0 40 JGAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659617 MIFJKGRDHJMHPR-CESHALSISA-N 483.746 3.004 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc2ccccc12 408662650 XGXDUQBZARMAEI-QGZVFWFLSA-N 465.893 3.168 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1OCC 408932481 CHPOOMKEAJYJDH-ZWULCIMOSA-N 478.570 3.124 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1OC 409104880 KPKRNMZWGNKGIA-QFVBLGFASA-N 479.577 3.251 0 40 JGAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C3\C(=O)Nc4ccccc43)C2=O)ccc1Cl 409153526 LNRPCNKFKBUTDN-MSUUIHNZSA-N 471.878 3.124 0 40 JGAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(CCc3ccccn3)CC2)c2ccccc21 575444472 FPZIRGKCFDIQSK-XMMPIXPASA-N 491.636 3.396 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc(C)cn1 585279759 GVPXLUFTPDORCJ-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)C(C)C)CC3)c2)cc1 641983094 WJUOMDPFHWOIGN-UHFFFAOYSA-N 473.595 3.135 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)nn2C)cc1 643554407 RMZQHHOIDTZOFE-UHFFFAOYSA-N 475.593 3.427 0 40 JGAB COc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643572880 KOXXBLBWCGZVJU-UHFFFAOYSA-N 460.530 3.355 0 40 JGAB COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 1223538 QHWZAVGWRMLZRW-UHFFFAOYSA-N 479.562 3.379 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C)cc1C 2152132 CTFGUTYJGFUJRU-DYXWJJEUSA-N 468.623 3.354 0 40 JGAB biogenic CC[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)N1CCOCC1 2964425 IRLHGKUNRKPBTD-RTWAWAEBSA-N 462.575 3.258 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)c2ccccc2I)sc2c1CCCC2 3309309 WJFZRSKYVWYFRL-UHFFFAOYSA-N 484.315 3.126 0 40 JGAB COc1ccc(OCc2noc(CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)n2)cc1 8747997 WDBQWPWMHKFQIK-NRFANRHFSA-N 487.310 3.387 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCn3cnc4c(C)cccc4c3=O)n2)cc1 8748264 KTWGQAATFKALRR-UHFFFAOYSA-N 461.547 3.493 0 40 JGAB Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1 9058819 YYEROAKHKNPTGD-UHFFFAOYSA-N 457.577 3.401 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 9065010 DJRUJBRYVWIWFO-WMZOPIPTSA-N 456.296 3.055 0 40 JGAB CCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9124836 CBYARUMASBZVNQ-NTEUORMPSA-N 458.536 3.065 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)/C=C/c2ccc(C)o2)c(=O)[nH]c1=O 9126422 DDYKWTAKXHAHDS-OUKQBFOZSA-N 452.511 3.076 0 40 JGAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc1OC 9168586 QBSYFOJKZUFTPE-NDEPHWFRSA-N 487.556 3.432 0 40 JGAB O=C(OCC(=O)C1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9379205 ZBGDTGYDJVTGNI-UHFFFAOYSA-N 478.611 3.004 0 40 JGAB O=C(c1ccccc1OCc1cn2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9466044 PEJLACSBUHKIMO-UHFFFAOYSA-N 494.548 3.199 0 40 JGAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)N3CCN(C(C)=O)CC3)nc2s1 9508929 QMLPUJBDNMFRGX-UHFFFAOYSA-N 484.647 3.046 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 9613405 APZUJGZEUITKIY-UHFFFAOYSA-N 485.587 3.422 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1S(=O)(=O)N1CCCCC1 9631755 ZFYFIDHWBAMFQL-UHFFFAOYSA-N 477.534 3.048 0 40 JGAB CC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCCO2 9790895 QGUASLUZILVWJW-JOCHJYFZSA-N 477.558 3.010 0 40 JGAB CC(C)[C@@H](C)NC(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1 9885114 SGKSRAIIQNLICL-CQSZACIVSA-N 460.390 3.240 0 40 JGAB COCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(C(F)(F)F)cn1 10045237 VQYMNDMGKVZDDA-UHFFFAOYSA-N 489.491 3.320 0 40 JGAB Cc1ccn2cc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 11325028 BEJGMHVPOWHNIM-UHFFFAOYSA-N 464.503 3.467 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1OCC 11665797 QTRJUKVKYNLXMI-UHFFFAOYSA-N 487.564 3.279 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@H](CCSC)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 12537796 OIPKGXYKMMQIQZ-KRWDZBQOSA-N 490.578 3.298 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)NCCc1nc2ccccc2s1 12594477 DZYKAFUXEWDUIC-UHFFFAOYSA-N 498.609 3.304 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-c2ccccc2F)o1 12849637 NNGGMLNIHZNDPD-UHFFFAOYSA-N 450.513 3.098 0 40 JGAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12871247 WQBCMJPTMPNMNL-KRWDZBQOSA-N 471.558 3.027 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12903683 LKGRHZYIXKFMKU-UHFFFAOYSA-N 499.511 3.471 0 40 JGAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13058185 SYQBVXMFEFDLOL-SJORKVTESA-N 469.529 3.278 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NCc1cccs1 13086396 OPMQMZKAVVYHLK-UHFFFAOYSA-N 483.977 3.472 0 40 JGAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 13125986 BJHOKBMNRIKHQX-UHFFFAOYSA-N 495.992 3.280 0 40 JGAB O=C(COC(=O)COc1ccc(Cl)cc1Br)Nc1ccc2c(c1)OCCO2 13147872 SLLDNNKDNYGKIV-UHFFFAOYSA-N 456.676 3.434 0 40 JGAB CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565604 MHHYLMLXJYCRBV-AREMUKBSSA-N 493.629 3.165 0 40 JGAB COc1ccccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(C)cc1 13673855 IEROQSPQAUYWSS-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1F 13956121 WYWGTNSTMOVJRR-UHFFFAOYSA-N 454.940 3.459 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 14122179 PYDPUIPQNBWDPJ-UHFFFAOYSA-N 467.503 3.015 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1 14242451 VQZPIFHOVLCGHU-UHFFFAOYSA-N 462.597 3.147 0 40 JGAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019071 NFSCDERCYYXPLO-AWEZNQCLSA-N 455.515 3.480 0 40 JGAB O=C(c1ccc(Br)s1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 15560184 LFVKFGWWUOXRLY-UHFFFAOYSA-N 455.808 3.372 0 40 JGAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15612364 MEJKSSHOWDRRIA-GOSISDBHSA-N 464.559 3.292 0 40 JGAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2C=CC=NN12 16038448 ITBSKDMURDQPGG-YDZRNGNQSA-N 450.292 3.046 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 16516527 XUXDNOAEMKFFPF-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)cc1OC 16846988 NSOYICDPPJLYRD-UHFFFAOYSA-N 493.911 3.195 0 40 JGAB CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(C(N)=O)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18038136 GWQUOVSOHSQISO-HBMCJLEFSA-N 453.495 3.189 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)c2ccc(C)cc2)cc1 19956651 KBRAQIJDGVURNZ-WGOQTCKBSA-N 495.557 3.438 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(C)C 20009859 NANMYNCFQXRMQM-IBGZPJMESA-N 469.003 3.170 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1Cl 20017474 QJHNVUQNLXCLGV-UHFFFAOYSA-N 497.013 3.473 0 40 JGAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 21524223 IGCCDHOJTFTOQF-HNNXBMFYSA-N 460.533 3.004 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1Cl 22249361 IJGCIIOBIIGORW-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)CC1 26110195 KJXAJYAIAOESEU-KRWDZBQOSA-N 491.437 3.337 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@H](O)COc2ccccc2F)CC1 28693641 ZHLBOJTUVXFILS-UGKGYDQZSA-N 450.938 3.141 0 40 JGAB Cc1ccc(CNC(=O)[C@H](C)N2CCCN([C@@H](C)C(=O)NCc3ccc(C)cc3)CC2)cc1 32797142 YHFFZNMRHGPUCJ-GOTSBHOMSA-N 450.627 3.021 0 40 JGAB O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 32899255 ADVVLZSZVJQLMI-QGZVFWFLSA-N 462.424 3.333 0 40 JGAB CCCCNc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 32911076 CCRBZPKSDGCPPK-IBGZPJMESA-N 450.601 3.404 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n1)CC2 33325414 RPVFZEZPEFIGHC-KRWDZBQOSA-N 487.603 3.187 0 40 JGAB Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325703 ARIYCLCCQGCGIA-LJQANCHMSA-N 467.547 3.185 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@H](C)C(=O)O 34849041 HXDGKAFGWBZILB-SHLUWWQESA-N 492.868 3.063 0 40 JGAB CCCn1nc2c(c(C(F)F)cc(=O)n2CCC(=O)Nc2cnc3c(c2)c(C)nn3C)c1C 36621535 HVKQIONWVGVURV-UHFFFAOYSA-N 457.485 3.473 0 40 JGAB CCOC(=O)c1ccc(N2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc1 57996879 YVZHIIHUAUXQDC-UHFFFAOYSA-N 458.367 3.466 0 40 JGAB COCCn1nc([C@H]2CCCN(C(=O)c3csc(-c4ccccc4)n3)C2)n(C2CC2)c1=O 77150056 PIQBDEAQNVCOIQ-KRWDZBQOSA-N 453.568 3.169 0 40 JGAB Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(C)c12 100821260 CDFVWQNSBKVVJN-YGGVXJTNSA-N 459.593 3.087 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222402892 KDJOGCPBRJEEJE-QFIPXVFZSA-N 499.633 3.252 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222579695 GYJUDQFTPKYABI-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCCc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 224216295 FTHBZWFPXZYQNS-FQEVSTJZSA-N 460.596 3.244 0 40 JGAB CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl 224344289 ROUUZYLVQYTTST-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225081847 QFHGYYPXBKIZQI-HXUWFJFHSA-N 480.030 3.440 0 40 JGAB CCOc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1OC 225555274 KKRRGOGPGDKTMI-QGZVFWFLSA-N 466.987 3.464 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 225837094 KAIQVGCODUVECY-ZDUSSCGKSA-N 460.474 3.194 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 226079657 APTUOGDRSMRXGW-UHFFFAOYSA-N 466.987 3.417 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 260906962 FKVDKYYBULKVIR-PMACEKPBSA-N 459.612 3.093 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260994672 QMWYZIPMOQOEQD-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1 408557668 HFXCVKTUOLOAHH-QFIPXVFZSA-N 485.650 3.370 0 40 JGAB CCOc1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 408623870 ZUOSIOJACGNEPE-UHFFFAOYSA-N 485.528 3.219 0 40 JGAB NC(=O)C1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 408704304 LNVKVMDLHZYVMT-QHCPKHFHSA-N 457.983 3.452 0 40 JGAB COc1ccccc1CN1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O 409281589 DYWUEHYIJRVYLS-VXKWHMMOSA-N 459.454 3.015 0 40 JGAB NC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc3ccccc3c2)C1 517804469 PXANCNVWIIUKHC-OFVILXPXSA-N 468.557 3.386 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(CC(C)C)nn3C)CCO2)C1=O 643557675 VKWDIAWVOIEETO-NDEPHWFRSA-N 496.652 3.484 0 40 JGAB Cc1cc(N2CCC[C@@H](NC(=O)c3ccnc(N4CCCC4)n3)C2=O)ccc1Br 1611128572 GUTYBLTVFGRIOM-GOSISDBHSA-N 458.360 3.073 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 1093539 VMOGUPGPCKMYND-QGZVFWFLSA-N 457.379 3.480 0 40 JGAB COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373085 WOUICUTZEOVLIA-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN(C)C)CC(=O)N21 2111177 PKTZLQGDXQMACI-NVQXNPDNSA-N 460.578 3.203 0 40 JGAB biogenic CCOC(=O)C1CCN(C[C@H](O)COc2ccc(Br)cc2Br)CC1 3265312 CJLLVDGLDXHEJL-AWEZNQCLSA-N 465.182 3.226 0 40 JGAB COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(Br)ccc2n1 3434074 VXXJUFPHPXPMHL-UHFFFAOYSA-N 459.329 3.042 0 40 JGAB O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)NC2CCCCC2)C1 4236329 PONONFBFEIUNPG-RBUKOAKNSA-N 464.566 3.327 0 40 JGAB biogenic,in-vitro C[C@@]12CC[C@@H](OC(=O)Nc3ccccc3)[C@@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCC[C@H]1CO 6137713 BKXYQHHUXYMUPC-ZCBZUAJOSA-N 488.625 3.163 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)[C@@H]1CC(=O)N(C2CCCCC2)C1 8816086 ZROUWRCUUPGHSV-HXUWFJFHSA-N 469.607 3.327 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C)c2cc1Cl 8876887 JRXKUVRBGCRRCI-CABCVRRESA-N 454.910 3.114 0 40 JGAB biogenic CCOc1ccc([C@H](C)NS(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1OCC 8937396 WCJLKSBVRQRMSV-AWEZNQCLSA-N 465.524 3.097 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)o1 9056221 CXVYGCSPTJDOKN-QGZVFWFLSA-N 473.576 3.053 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](C)c1ccccc1)c(=O)n2Cc1ccccc1 9224128 ZFLCFZXOEUFXBU-OAQYLSRUSA-N 487.604 3.374 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(Cl)cn1 9283228 MWXICIOEHKDDQK-UHFFFAOYSA-N 472.350 3.359 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1 9391396 NYHGSDIIPNPQRV-INIZCTEOSA-N 490.409 3.157 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9438638 ZWBASKLXQASJAC-HNAYVOBHSA-N 456.992 3.366 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)no1 9517980 PXBHGJSLYJJWPO-CQSZACIVSA-N 486.579 3.174 0 40 JGAB O=C1CCc2cc(-c3csc(NC(=O)[C@H]4CC(=O)N(c5ccc6c(c5)OCCO6)C4)n3)ccc2N1 9533036 XXBKQWCVRZXOCW-INIZCTEOSA-N 490.541 3.458 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCc1ccc(F)cc1 9613623 KDIIAKHTNLFGOR-UHFFFAOYSA-N 490.582 3.459 0 40 JGAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O 9662824 ZCPLNQBNZVQXEK-UHFFFAOYSA-N 481.452 3.417 0 40 JGAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 9700012 WJIOYTVHAQDSKZ-AEFFLSMTSA-N 485.631 3.295 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 9987004 NWQURKMNNVOUGW-UHFFFAOYSA-N 457.508 3.091 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1C 10443726 PLORPHYIPWAOKP-UHFFFAOYSA-N 462.524 3.085 0 40 JGAB Cc1nc(-c2coc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3c2=O)cs1 11865720 GOWUQWOFFABPPT-LJQANCHMSA-N 464.499 3.416 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2c(-c3ccccc3)nc3ccccn23)CC1 12576038 XWMQDJZBCHNDIQ-XMMPIXPASA-N 454.530 3.486 0 40 JGAB COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](C)C(=O)NC1CCCC1 12701652 XGVXXLVKKLGWGT-LJQANCHMSA-N 476.581 3.446 0 40 JGAB Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)cccc1C(=O)N1CCc2sccc2C1 12852898 VOYZAACRHUAJHU-UHFFFAOYSA-N 459.527 3.490 0 40 JGAB COc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1OC 12928299 KBYOOJAZQWRWPC-UHFFFAOYSA-N 472.607 3.252 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1F 12989077 NBWVZIDPNLAAOR-MRXNPFEDSA-N 492.569 3.274 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13031004 ABUVPNBLPJQRFK-XMMPIXPASA-N 460.538 3.352 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cncn3-c3ccc(F)cc3)cc2)C[C@@H](C)O1 13037799 MXFYKTUFXFUQBA-IYBDPMFKSA-N 458.515 3.062 0 40 JGAB CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N2CCN(C)CC2)cc1 13042302 JCTUOLDZYGYWPA-UHFFFAOYSA-N 488.654 3.049 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(F)cc1)n2CC 13137836 VMXMOJJKMPWQTI-UHFFFAOYSA-N 460.575 3.475 0 40 JGAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 13164215 VORUUENPIFKHJJ-SFHVURJKSA-N 482.237 3.176 0 40 JGAB O=C(Cc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 13471629 MEISZEZWWNUKQZ-UHFFFAOYSA-N 480.590 3.470 0 40 JGAB CC(=O)Nc1cccc(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)c1 13495599 AKEAKXBISWZQNG-UHFFFAOYSA-N 467.323 3.416 0 40 JGAB CCc1ccc([C@@H](C(=O)NCCOC)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 13509141 NHGORCBMQHEALY-VWLOTQADSA-N 475.549 3.119 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cc2)c1 14168173 ATXMGVGTTPUUNE-UHFFFAOYSA-N 454.504 3.369 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14938309 KRRDDNMSLBEJJJ-UHFFFAOYSA-N 479.027 3.410 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1 15019630 YLTNNKRBGCBJDN-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 15019842 XOPFEYUQSXNTQV-CALCHBBNSA-N 465.645 3.146 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)cc1Cl 15859260 NPBCKNWKYIZJFV-UHFFFAOYSA-N 498.996 3.423 0 40 JGAB CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(SC)cc5)no4)cnc32)cc1 16843425 HACBHDAJCVEUGL-UHFFFAOYSA-N 461.507 3.196 0 40 JGAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 17104955 JVSYURRNCLOAMZ-LBPRGKRZSA-N 487.969 3.375 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1cccc(F)c1 20328366 ILETXEVYDFVRLG-GOSISDBHSA-N 452.891 3.124 0 40 JGAB CN(C(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@@H]1CCS(=O)(=O)C1 21186195 HFZUGDSRRQXZNI-QGZVFWFLSA-N 467.628 3.109 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c1 22787076 ZMVCLWVFSSSNEX-FMIVXFBMSA-N 484.666 3.295 0 40 JGAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccco1 23292424 JFETYCGICIIPFW-AWEZNQCLSA-N 472.895 3.385 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O 23872977 IDEOQIDQUHDCGS-OAQYLSRUSA-N 495.889 3.469 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613619 HPVKQGUYEXLNID-UHFFFAOYSA-N 468.934 3.431 0 40 JGAB Cc1ccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)cc1 31003156 MUBMPNGXIFLGEJ-SFQUDFHCSA-N 450.564 3.248 0 40 JGAB COC(=O)c1c(NC(=O)CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)sc2c1CCCCC2 32542248 BQPWGTFXUVRXCX-CQSZACIVSA-N 479.624 3.083 0 40 JGAB CCc1cc2oc(=O)cc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2cc1Cl 32665003 KPSNQBLXDFDICO-QHCPKHFHSA-N 468.937 3.493 0 40 JGAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1CCN(C(=O)c2ccco2)CC1 32910302 NOBNNDZTZRNKBS-AWEZNQCLSA-N 451.508 3.276 0 40 JGAB CN1CCN(Cc2ccc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)CC1 32915599 FCGGBSIQQUTXAD-DEDYPNTBSA-N 482.650 3.085 0 40 JGAB CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 33308885 YIOODUNFNUIPIX-UHFFFAOYSA-N 457.575 3.182 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3F)o2)CC1)Nc1ccc(F)cc1 35283941 DZMIIKWQUPZLRN-UHFFFAOYSA-N 454.477 3.335 0 40 JGAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c3ccccc3C(=O)N2C)cc1 40266223 FKHWHNAZVBDFJO-DNQXCXABSA-N 493.585 3.495 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)CC2)cc1C 48044536 NRZPLAQSHNLDLX-UHFFFAOYSA-N 496.651 3.186 0 40 JGAB COC(=O)[C@](NS(=O)(=O)c1ccc(NC(C)=O)cc1)(c1c[nH]c2ccccc12)C(F)(F)F 49548462 VQWBZQFXYAZXPC-LJQANCHMSA-N 469.441 3.035 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc(O)cc4)CC3)[C@@H](c3ccco3)C2)cc1 57296717 YGXCPYAKQNBHKE-XMMPIXPASA-N 460.534 3.494 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)c(OC)c1 57489949 PUOJLIIKBWBIJW-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB Cc1ccccc1-c1noc(-c2sc3ncn(CC(=O)NC[C@H]4CCCO4)c(=O)c3c2C)n1 64439208 NUVMEIKWBUNIBO-OAHLLOKOSA-N 465.535 3.087 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985293 LFJTWQZCGYXUPT-QFIPXVFZSA-N 466.515 3.458 0 40 JGAB O=C([C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1 72243085 GWKVGUDNQWCPSU-DEOSSOPVSA-N 467.566 3.190 0 40 JGAB Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)s1 97138102 JLJWYIGIOGRWQF-GOSISDBHSA-N 471.970 3.171 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(=O)Nc4ccc(C)cc42)N2CCC[C@H]32)c(Br)c1 101342605 IUUJFQRVSJGNKF-DBYOASNMSA-N 480.362 3.497 0 40 JGAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103457817 SFTKJMGIXGNLRM-GXRSIYKFSA-N 450.922 3.445 0 40 JGAB COCCCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 108875230 PGGFLRNRTDTATD-BOSXTWCSSA-N 487.622 3.253 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 197712348 DOHSJLGWKUNURG-LJQANCHMSA-N 467.551 3.371 0 40 JGAB CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223150898 QJIJBTXTLZLFAE-JWQCQUIFSA-N 476.650 3.243 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)c1 223478404 YPZRMOIUBRFLRB-UHFFFAOYSA-N 498.557 3.264 0 40 JGAB COc1cccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)c1 223486976 NOBSFZOEDBYOJF-UHFFFAOYSA-N 454.548 3.224 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224067342 NHTMABJLWWGBKE-SFHVURJKSA-N 480.030 3.010 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225160729 OZXWEUVGKSWUCA-UHFFFAOYSA-N 490.592 3.421 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 225747462 ZLJUMYVTQUUIMB-UHFFFAOYSA-N 450.988 3.279 0 40 JGAB COc1cc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc(OC)c1OC 225919773 AIPDLFRIFNILCF-HXUWFJFHSA-N 490.622 3.389 0 40 JGAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@H]([C@@H]23)[C@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]42)cc1 238881676 AWSYITBJHBBDFI-UZBCCLFXSA-N 484.599 3.083 0 40 JGAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)SC[C@@H]2N1 257198637 FEXNMOZXUCJPAI-PRLAPGDWSA-N 458.672 3.134 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(C)cc(C)c2)cc2cc(Br)ccc21 408576255 GBEOHJXPDGCMTD-UHFFFAOYSA-N 487.354 3.106 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCC2 408624224 GGCOUGHLIGMGEU-CQSZACIVSA-N 450.582 3.433 0 40 JGAB C[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408648876 COYKXANCTMFJIX-NNKHWIJGSA-N 499.394 3.263 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c(OC)c1 408671408 YAGFCVCFXPUWPP-PCNTZYQVSA-N 478.501 3.035 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1 409040864 INTNVPRYYPXCEG-IMEWXKHHSA-N 466.559 3.487 0 40 JGAB O=C(Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21)NC[C@@H]1CCCO1 409135672 RQPQGWIFQPPPMN-KIOONODFSA-N 464.341 3.023 0 40 JGAB CC[C@H](N)C(=O)N1CCN(Cc2cccc(OC)c2)CCCN(C(C)=O)c2ccccc2C1 643556349 IPSYIXIUSOSXES-DEOSSOPVSA-N 452.599 3.020 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccncn3)CCO2)C1=O 643557445 WBEPLCIALZULPO-AREMUKBSSA-N 466.582 3.122 0 40 JGAB O=C(C[C@@H]1Cc2c(O)nc(=O)n(Cc3ccco3)c2NC1=O)Nc1ccc(Cl)c(Cl)c1 1548338334 LTKGPIIRGCNQHA-JTQLQIEISA-N 463.277 3.037 0 40 JGAB COc1cc(CN2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)ccc1C 1549174646 OFINQOYBLIPWFE-VWLOTQADSA-N 477.605 3.065 0 40 JGAB CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnco4)c(=N[C@H](CO)c4ccccc4)[nH]3)cc21 1911925529 RVSSNRBUPQUIEG-LJQANCHMSA-N 458.478 3.243 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 914394 YBQKFAPFKQSSJR-OAQYLSRUSA-N 484.574 3.301 0 40 JGAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2656432 CIDPHWIDJNWQOL-SECBINFHSA-N 478.162 3.265 0 40 JGAB O=C(COc1ccc(F)cc1Cl)N1CCN(C(=O)COc2ccc(F)cc2Cl)CC1 3454197 AQYFDXNRRXATMV-UHFFFAOYSA-N 459.276 3.400 0 40 JGAB COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@@]2(C)CC[C@@H](OC(=O)NC(C)C)[C@@]3(C)CO)cc1 4236623 ZAZIODITORFWLU-PIKPVMJISA-N 490.641 3.391 0 40 JGAB biogenic,in-vitro COc1ccc(CCNC(=O)C2CCN(CCc3ccc(OC)c(OC)c3)CC2)cc1OC 4963753 JXRVBIASXYATOQ-UHFFFAOYSA-N 456.583 3.334 0 40 JGAB CC(C)C[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6135033 BHDVUZDXJPNSGW-INIZCTEOSA-N 477.656 3.392 0 40 JGAB CC(C)C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6190443 HHUKDEWVWCKDBD-OAHLLOKOSA-N 480.034 3.449 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)c(C)n2n1 8748668 VTWBRBPFNVWSIN-UHFFFAOYSA-N 450.524 3.167 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1 8977732 SCMYFSZJTNEJDH-QGZVFWFLSA-N 492.941 3.199 0 40 JGAB 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O=C(NCCCOCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 14252805 QNTYPHVYPDKVLN-UHFFFAOYSA-N 450.988 3.464 0 40 JGAB COc1ccc([C@H]2O[C@@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 15085353 WPGWMDADSLYSLV-IZHWHUGBSA-N 461.518 3.231 0 40 JGAB COC(=O)c1c(NC(=O)CNc2cc(S(=O)(=O)N(C)C)ccc2C)sc2c1CCCCC2 15292604 FHHKCEVUASMDLX-UHFFFAOYSA-N 479.624 3.413 0 40 JGAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 15441574 GSZWAHHVSUWOGC-LJQANCHMSA-N 497.901 3.356 0 40 JGAB CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1 15772435 ZLOUBVMYJFXNIT-UHFFFAOYSA-N 478.530 3.478 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ccc1Br 16086212 CKKXMIHVBSNECH-UHFFFAOYSA-N 499.861 3.168 0 40 JGAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19220755 GHUURPRUULKRRM-QHCPKHFHSA-N 457.582 3.490 0 40 JGAB COc1ccc(N(C(=O)CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1 19793958 PZYCKFAMHMPCBS-UHFFFAOYSA-N 478.526 3.412 0 40 JGAB 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457.596 3.156 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N[C@@H]1CCCc2ccccc21 2646965 MGKFHXAIODUJLN-JOCHJYFZSA-N 490.025 3.147 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1 2663005 VXNYJZYDAISVGX-NRFANRHFSA-N 480.030 3.441 0 40 JGAB O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1c[nH]c2ccccc12 2975242 DSRAITHESDWDIA-UHFFFAOYSA-N 450.520 3.408 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1 3238446 PATQQMDOMRIZDG-UHFFFAOYSA-N 468.487 3.036 0 40 JGAB CN(c1ccc(OCC(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 3293317 BRKDSSLTDPHJLF-UHFFFAOYSA-N 460.552 3.111 0 40 JGAB O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(OC(F)(F)F)cc1 3378482 OEZORUVCGIAAFA-UHFFFAOYSA-N 482.436 3.199 0 40 JGAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O 3475549 IVWYBVBBRITGCH-UHFFFAOYSA-N 458.426 3.320 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)ccc2O)C1=O)N1CCN(c2ccccc2)CC1 8663489 LTWGPYDTJMAGQO-CPNJWEJPSA-N 457.939 3.431 0 40 JGAB CCOc1ccc(N[C@@H](C(=O)N2CCCCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 8707406 BFTTYWKQJXAECJ-XMMPIXPASA-N 487.622 3.272 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1 8720829 MTKHHPNFIAJJJR-UHFFFAOYSA-N 495.605 3.016 0 40 JGAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 8751568 KTWQFYZMCTZBCH-VQIMIIECSA-N 450.557 3.250 0 40 JGAB COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1OC 8837128 YNKGDJWIHICHTQ-TXNPELCJSA-N 464.555 3.427 0 40 JGAB COc1ccc(-n2c(C34CC5CC(CC(C5)C3)C4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 8846369 FLSUDKVKFRAEMI-UHFFFAOYSA-N 459.550 3.152 0 40 JGAB Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)c(Cl)cc21 8971097 PVWQUYGXDYVYFJ-UHFFFAOYSA-N 493.372 3.497 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 9016695 OEVOBORPBDSOLO-UHFFFAOYSA-N 483.931 3.408 0 40 JGAB COc1ccc(-c2nc(NC(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)sc2C)cc1 9463067 SDHYKNJAAVHITF-UHFFFAOYSA-N 456.549 3.147 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 9729494 SHJNTDKZSVBTLB-UHFFFAOYSA-N 466.607 3.307 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C1=O)CC2 9846561 YBNMSBUTTCAUDX-GDLZYMKVSA-N 499.567 3.279 0 40 JGAB COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(O)n1 9969930 BEKNOJFLDNFBPO-UHFFFAOYSA-N 465.940 3.408 0 40 JGAB COc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1S(=O)(=O)NC1CCCC1 9991651 XXSDVNHNYUOZSQ-UHFFFAOYSA-N 471.623 3.442 0 40 JGAB C[C@@H](CCc1ccco1)NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 10055041 VXXZONLEVZVPAC-AWEZNQCLSA-N 454.508 3.001 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2c(F)cccc2Cl)NC(=O)N[C@H]1c1cccs1 10390024 YSJWKOSYKYUXSA-SFHVURJKSA-N 452.891 3.498 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)c1 10446788 DARKQWFRMLWRCL-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)Nc2cc(C)on2)cc1OC 10840497 COTPUSDNWCAXHF-UHFFFAOYSA-N 459.480 3.038 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3Br)cc2)C[C@@H](C)O1 11621329 NHMIJEHHQJERQC-GASCZTMLSA-N 482.400 3.298 0 40 JGAB O=C1CS[C@@]2(C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)N1c1cccc(Cl)c1 12377324 KBGITQQNOYWMKJ-DEOSSOPVSA-N 485.993 3.416 0 40 JGAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 12490628 UTXGLAFUESXTFB-QHCPKHFHSA-N 478.549 3.492 0 40 JGAB C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C12CC3CC(CC(C3)C1)C2 12539703 JPFIWMCXGUVIDM-GOVQEXOGSA-N 482.577 3.075 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 12767760 WCQKOCWBMBEJLL-UHFFFAOYSA-N 460.914 3.391 0 40 JGAB CCOc1cc2c(cc1CNC(=O)C1CCN(S(=O)(=O)c3ccc(OC)cc3)CC1)O[C@H](C)C2 12976027 TUHAHTSQDVMPFI-QGZVFWFLSA-N 488.606 3.134 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)C1CC1 13024099 HIKGJBQVXUBZQV-XMMPIXPASA-N 479.581 3.486 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(OCC)cc2)sc(C(=O)N(C)C)c1C 13098961 DWTNTMHTWDZJDP-UHFFFAOYSA-N 461.584 3.404 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13508953 PPYBHHQDKDXKNF-VWLOTQADSA-N 457.534 3.277 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 13658438 CNNIWPBRDQVNGH-RDJZCZTQSA-N 476.714 3.400 0 40 JGAB O[C@H](COc1ccc(OC[C@H](O)Cn2cnc3ccccc32)cc1)Cn1cnc2ccccc21 13763758 PHYMSPFAEXVBGS-BGYRXZFFSA-N 458.518 3.266 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1 13988074 OTNXWEZVKZLGKO-FCHUYYIVSA-N 476.533 3.012 0 40 JGAB Cn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nc2sc3c(c2c1=O)CCCC3 14638864 UTZOIHCWWBRTHX-UHFFFAOYSA-N 490.695 3.117 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@H](NCC3CCN(Cc4ccc(OC)cc4)CC3)C2=O)cc1 15023272 BSFODZSZCRNAOK-DEOSSOPVSA-N 479.577 3.006 0 40 JGAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)N[C@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 15894261 AXVILVMEOGQDNB-ZFPUPMGBSA-N 459.546 3.069 0 40 JGAB biogenic CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 16455877 LDERIHNILYWYDN-JOCHJYFZSA-N 471.514 3.143 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(F)cc3)c12 16993061 AHQAOLHGXBJOAH-QGZVFWFLSA-N 468.510 3.428 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1 21392985 ZOADPJAIEVHLCQ-UHFFFAOYSA-N 484.544 3.284 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc2)C1 21740126 OKSVWZJOFHVEMW-GJZGRUSLSA-N 495.527 3.345 0 40 JGAB COc1ccc([C@H](CNC(=O)CCc2c(C)nc3c(c(C)nn3C)c2C)N2CCOCC2)cc1OC 22703573 XGZHBKOSDFZFAC-QFIPXVFZSA-N 495.624 3.033 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1Br 24839004 QFJFLCRYFOBBFQ-UHFFFAOYSA-N 484.397 3.481 0 40 JGAB C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc(NS(C)(=O)=O)cc1 26572094 HBVUCAFOTAMIGG-LBPRGKRZSA-N 453.900 3.301 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cn3cccn3)C2)s1 27810816 XTHPGESYNWIRPO-HXUWFJFHSA-N 458.609 3.018 0 40 JGAB Cc1ccc(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1Cl 32789041 DOWKUGJLJKVOPS-UHFFFAOYSA-N 480.999 3.276 0 40 JGAB CC[C@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33475831 RKJDUHFOQSLOTE-LWLPBDFMSA-N 458.467 3.354 0 40 JGAB O=C(COc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 35535469 CQYDROLWZPRZMV-UHFFFAOYSA-N 495.992 3.195 0 40 JGAB CCn1c(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 40013446 LWOACEDEMNZPQE-JOCHJYFZSA-N 494.621 3.479 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(Cl)cc1 40477159 VLAQKTPEBOFXMC-UHFFFAOYSA-N 462.819 3.347 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccn3)n2)c1 41104871 JFGSLVCKUVQBEN-LJQANCHMSA-N 491.573 3.100 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1C(=O)N1CCCC1 44871931 ZFVWCXKTCQWRSV-UHFFFAOYSA-N 457.596 3.006 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c1 57494657 BBQLFZUACKVCMF-UHFFFAOYSA-N 466.494 3.259 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1OC 67218589 MXNSCZAUUBCLHX-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CC1 100778998 HVAOJBHJPLHDQB-FCGDIQPGSA-N 469.623 3.074 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 108987597 PAMMFJAVNDZGJB-RCDICMHDSA-N 459.568 3.191 0 40 JGAB CC(=O)OCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924890 UOTZPHOHOBMUNX-NUCHKASZSA-N 490.593 3.286 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222483482 OSINFNZJBJTQIH-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1 222852525 ASEFRQCBOLDTHJ-HSZRJFAPSA-N 486.590 3.197 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222949448 GCKLIERDHVKTBK-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 222961085 IABQAVULVPGCLT-QHCPKHFHSA-N 473.639 3.349 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1nccs1 223129618 LCIIKZCKUVQRLP-LEWJYISDSA-N 468.652 3.250 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223586765 YBMPYENZUMFFSU-QFIPXVFZSA-N 477.602 3.315 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223699143 NEDUHNZLJMBAIR-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1 224002350 ODISSHFCRZIVNV-OAHLLOKOSA-N 496.345 3.232 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 224087309 GWAGNSTYUBTMAU-INIZCTEOSA-N 480.346 3.266 0 40 JGAB COc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 224089584 ZHNGFTOCLLJZND-UHFFFAOYSA-N 466.972 3.364 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224109919 NZMKJPKOKBUQTN-HXUWFJFHSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2ccccc2)no1 224171451 YZJUXTSNWBKSCF-UHFFFAOYSA-N 484.578 3.169 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1Cl 224443173 XNIREUSTVQLFSC-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 225158071 FSNYWKBADYSWMY-IBGZPJMESA-N 489.613 3.458 0 40 JGAB COc1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225233981 MJECWXDDOIKACW-UHFFFAOYSA-N 454.917 3.262 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)N3CCS/C3=C/c3nc(-c4ccccc4F)no3)ccc21 225241389 SSKLONQWRJHHNJ-DEDYPNTBSA-N 486.550 3.385 0 40 JGAB CC(=O)Nc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225532103 QNTZYVAFJJVYCA-UHFFFAOYSA-N 451.917 3.203 0 40 JGAB COCCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225901729 AWKBXYNDDUBHSZ-UHFFFAOYSA-N 467.624 3.303 0 40 JGAB COc1ccc(CN2CCC[C@@H]([C@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(OC)c1 257235485 GYBHZJAQKDWSIE-FQRUVTKNSA-N 455.599 3.361 0 40 JGAB Cc1cccc(S(=O)(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCOCC3)CC2)c1 257285761 PIROADIDWFUEFM-UHFFFAOYSA-N 490.597 3.233 0 40 JGAB CCCCc1nc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c[nH]1 257341518 ZKRYGFUGQFUGHG-RUZDIDTESA-N 491.032 3.305 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260810731 UCQGRASKDQVZJY-LJQANCHMSA-N 489.613 3.376 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 260822785 AQLQVBCSGJSGJR-CYBMUJFWSA-N 453.358 3.056 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1Cl 408558487 JIGMLJWAWUKFHO-UHFFFAOYSA-N 470.975 3.460 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 408583649 JCWRFUCBRFYFQY-HSZRJFAPSA-N 451.548 3.482 0 40 JGAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 408593438 QIHXCBIFBVSKEC-CYBMUJFWSA-N 488.347 3.384 0 40 JGAB O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408600345 AGIMGLNNCSVCRJ-AEFFLSMTSA-N 457.379 3.178 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654271 GDFHFDUMXKLVNP-IAEISPRFSA-N 465.333 3.307 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)N[C@H](C)c4ccccc4)c3)C(=O)[C@@H]12 408655472 CYPKGNWNPVSVLH-XGSKYMIRSA-N 458.514 3.422 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408671967 UQBNTQRFVSLUPN-MAWNLIQYSA-N 458.514 3.489 0 40 JGAB C[C@@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703331 FCUQGBVGIGHUIS-AWEZNQCLSA-N 471.000 3.174 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 408918247 HZZQNHZDOWQMTE-ONNFQVAWSA-N 467.668 3.250 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 409056520 HGEMFLYPWDBYGT-KSYIGNPDSA-O 479.354 3.474 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2F)cc1 409388707 NISSHWVAFKCGFN-UHFFFAOYSA-N 470.522 3.370 0 40 JGAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@@H]1C[S@](=O)(=S)C[C@@H]1NCc1ccccc1 575425945 JMRZQYROIHKTSN-BKZGZDJESA-N 486.684 3.164 0 40 JGAB O=C(CN1CCOCC1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccccc1 2037834376 ACPLVXYIAVAAPS-VDKIKQQVSA-N 455.549 3.114 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccccc1Cl 1801656 NMZIAEUKTJJMTQ-FNGUVFISSA-N 496.972 3.238 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2134175 XUZQJTFOHGPVPY-XHSDSOJGSA-N 466.513 3.092 0 40 JGAB biogenic CN(c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1)S(C)(=O)=O 2621717 SUDVWDJAYXXGDO-UHFFFAOYSA-N 487.603 3.301 0 40 JGAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)-c1ccccc1C2 3345878 BBGNXFVJBNXAHS-UHFFFAOYSA-N 495.528 3.458 0 40 JGAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)NC[C@@H]1CCCO1 3363565 XKEQFNTXXNWLBP-PXNSSMCTSA-N 452.536 3.167 0 40 JGAB CCN(CC)C(=O)CSc1nnc2n(Cc3ccccc3OC)c(=O)c3ccccc3n12 3473391 XITWMCQIYCDZSO-UHFFFAOYSA-N 451.552 3.062 0 40 JGAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1 3490541 YTYDVSSXKONLOL-LBPRGKRZSA-N 460.943 3.374 0 40 JGAB COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCCn2ccnc2)cc1OC 3766856 KZYDICHBFPSHFW-XSFVSMFZSA-N 452.486 3.017 0 40 JGAB COc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 4325367 IIRKAWHGDVQVGC-QHCPKHFHSA-N 485.606 3.034 0 40 JGAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(C)cc1 8601305 FUGFCWDEOOHCRT-QFIPXVFZSA-N 486.615 3.055 0 40 JGAB COC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 8772909 NZFNNRVICVRATI-HSZRJFAPSA-N 493.516 3.222 0 40 JGAB Cc1cc(I)cc(C)c1NC(=O)[C@H]1C[C@H](O)CN1C(=O)OCC(C)C 8816046 CAAMVPCUWMJKHJ-LSDHHAIUSA-N 460.312 3.074 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9497994 HPKZSYBSXSGVBY-MRXNPFEDSA-N 460.519 3.055 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC 9512709 QOEOVKRZSHORHL-UHFFFAOYSA-N 452.492 3.430 0 40 JGAB CSc1nnc(CCCNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)n1C1CCCC1 9515649 CGTOSSUHPTVWDP-OAHLLOKOSA-N 477.656 3.188 0 40 JGAB COc1ccccc1CN1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@@H]2CS(=O)(=O)C[C@@H]21 9548081 NRIZVRPSNJAXNI-MSOLQXFVSA-N 480.011 3.058 0 40 JGAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9619725 PDMUHUCSMBABRE-CYBMUJFWSA-N 496.964 3.452 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2cccc(OC)c2)c1 9631950 VDWYEMRWPYXOJF-FMIVXFBMSA-N 473.595 3.214 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9716121 MDNOZRIKPDMBSC-GOSISDBHSA-N 477.011 3.325 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747360 MDYPVYYCSLNRQZ-IBGZPJMESA-N 463.987 3.337 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Oc3coc(CSc4ncccn4)cc3=O)CC2=O)cc1C 9829333 GPVDYOMHBHAXQX-INIZCTEOSA-N 451.504 3.297 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)cc1 10127399 ZHNOYJBUSSYIDM-UKTHLTGXSA-N 495.605 3.455 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(C)c(C)c4)o3)CC2)cc1 10337690 IVUYOTWEJCBSCI-UHFFFAOYSA-N 470.551 3.401 0 40 JGAB CCOc1ccc(CC(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)cc1 10476040 CIRXNIMYGYMTBQ-FSJBWODESA-N 479.327 3.403 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 12388923 JTXZFCOBEYXRAY-PHBCIFJZSA-N 474.520 3.227 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccc(Cl)c4)o3)cc2)C[C@@H](C)O1 12514855 DYFXKFQQQRDRSD-OKILXGFUSA-N 476.942 3.440 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCC1=CCCCC1 12529832 WJPOKPHGLZFNGF-IBGZPJMESA-N 489.059 3.290 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 12705103 WZDNTDDTTGSPKK-UHFFFAOYSA-N 466.542 3.041 0 40 JGAB Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1I 12733349 FLLDTHXSRRVRQM-UHFFFAOYSA-N 487.315 3.173 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc(OC)c1C 12915855 NVPVDTBRHHOVBB-UHFFFAOYSA-N 458.580 3.038 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc2c(c1)CCC2 12982103 KWPWHFMKFGDTII-UHFFFAOYSA-N 458.580 3.165 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C 13028493 XDDCQKCLGVENFB-LIRRHRJNSA-N 465.535 3.184 0 40 JGAB CCc1ccc([C@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13028931 ZJBSGRUIAOXHLN-HSZRJFAPSA-N 451.571 3.125 0 40 JGAB Fc1ccccc1CN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)CC1 13109697 NMTTWUICILJKLZ-UHFFFAOYSA-N 467.614 3.474 0 40 JGAB CCOc1cc2c(cc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c3cccs3)C1)O[C@@H](C)C2 13117189 XPGNRFOIVBZEHE-JKSUJKDBSA-N 464.609 3.187 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13151120 DOMLVHQHXUQUOK-FQEVSTJZSA-N 476.599 3.089 0 40 JGAB CCC[C@@H](c1nnnn1Cc1ccco1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501033 SMMQROYUTJZMRH-QFIPXVFZSA-N 450.543 3.190 0 40 JGAB COc1cccc(CCCNS(=O)(=O)c2ccc(OC)c(I)c2)c1 13673865 PXXWSCYXIAYTKY-UHFFFAOYSA-N 461.321 3.220 0 40 JGAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14693248 NBZMKALHGADQIZ-CYBMUJFWSA-N 461.342 3.433 0 40 JGAB Cc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16032950 OGHHVYUYOFZOLH-JLMYGFKKSA-N 465.553 3.201 0 40 JGAB biogenic CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1 16756882 NSLNPUXENPTKOY-UHFFFAOYSA-N 487.344 3.404 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)CC1 19856887 HFOPXCDOVPEBRS-UHFFFAOYSA-N 465.575 3.483 0 40 JGAB CCCCOc1ccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)cc1 19925771 ZLTPUBMHXVBTNL-UHFFFAOYSA-N 488.592 3.397 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1F 20451066 ISDQKMQAUCPBQI-UHFFFAOYSA-N 477.986 3.281 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(F)cc1 20674800 IGGMULSIWPFUMH-PMACEKPBSA-N 492.473 3.373 0 40 JGAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1cccc2[nH]ccc12 20724349 SQBDPRFYSWHJST-AWEZNQCLSA-N 458.440 3.086 0 40 JGAB O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1 20862556 BBQQZIUUMDBHPO-JWQCQUIFSA-N 498.528 3.385 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2 21744040 GLSOHTRHLMUWHI-UHFFFAOYSA-N 455.496 3.008 0 40 JGAB CCn1nc(-c2nc3c4c(ncn3n2)Oc2n[nH]c(C)c2[C@@H]4c2cnn(C)c2)cc1C(F)(F)F 22706340 TUMIKDPCNQKHOW-AWEZNQCLSA-N 470.419 3.077 0 40 JGAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 22928722 BZDYUSVTYRNHOD-HSZRJFAPSA-N 480.613 3.361 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(CCC(N)=O)c1ccccc1OC 25056781 KTYNXYKHUCFTJH-UHFFFAOYSA-N 487.512 3.022 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)NCC(C)(C)N4C[C@H](C)O[C@@H](C)C4)c(=O)c23)cc1 31626815 PMBFVRKOPIDOJZ-ROUUACIJSA-N 468.623 3.437 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(F)c(Cn2ccnc2)c1 40122585 ZBTHCFDNQSFXLZ-UHFFFAOYSA-N 470.570 3.484 0 40 JGAB COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCN(C(=O)C4CC4)CC3)o2)cc1 40488420 DTYWJEWEIABBOV-UHFFFAOYSA-N 467.547 3.242 0 40 JGAB COCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)c1 58174735 BACSKLFRSYUIFU-UHFFFAOYSA-N 474.583 3.272 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3F)cc2)cc1 67896523 NSJTUAFWNLVBAS-SHQCIBLASA-N 478.520 3.477 0 40 JGAB biogenic,in-vitro C[C@H](C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1)n1nc(-c2cccs2)ccc1=O 70655869 IOGUJIDLRGNXKM-GOSISDBHSA-N 472.574 3.339 0 40 JGAB COc1cc(NC(=O)c2c(C)n[nH]c2S(=O)(=O)Nc2ccc(C)cc2)cc(OC)c1OC 72329900 SDTGACLBOJWHSP-UHFFFAOYSA-N 460.512 3.105 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)COc1ccc(I)cc1 72331009 WKDXYHRWONJTIU-OAHLLOKOSA-N 467.303 3.351 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2CCCN21 104208494 NQLABAYKZOEHRK-FLFXDLLNSA-N 480.362 3.497 0 40 JGAB CN1CCN(Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)NCc3cccc(F)c3)cn12 107189289 HRWBBKVASVRXBY-QHCPKHFHSA-N 458.541 3.287 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113481915 DTFTUKYPNVNCJV-RDJZCZTQSA-N 471.604 3.101 0 40 JGAB Cc1cc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(C)(=O)=O)ccc1Br 216264086 ONQVIIOOMKLKFJ-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222436764 IQEKDVYYRRQHSK-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223070272 DTUWQGAKMLKVMC-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223184947 SVVDNMDMHNLOGZ-HXUWFJFHSA-N 455.942 3.270 0 40 JGAB CC(C)Sc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 223294071 KESBLXSPDHIHQQ-CYBMUJFWSA-N 463.006 3.248 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223641165 PMLCESUQOXOGGD-IAGOWNOFSA-N 484.363 3.167 0 40 JGAB COC(=O)c1ccc(OC)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 224311709 VFVHIUJKQKFXEC-UHFFFAOYSA-N 490.578 3.236 0 40 JGAB Cc1nccn1Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224423865 FEHALXIMNAHIAV-UHFFFAOYSA-N 482.606 3.223 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(=O)(=O)N(C)C)c1 224829094 TUECQYRGRGXJTB-UHFFFAOYSA-N 472.655 3.219 0 40 JGAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NS(C)(=O)=O)c1 225493089 OAKJOQWVWJLPHO-NHCUHLMSSA-N 471.608 3.460 0 40 JGAB CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 225509013 RIGKJDGDSRAFIV-SECBINFHSA-N 450.995 3.105 0 40 JGAB CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)s1 225546927 QTXPSEPCARUOQR-UHFFFAOYSA-N 456.615 3.332 0 40 JGAB CCn1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c(C)n1 257231743 GHZYOLZTZBGGOJ-VWLOTQADSA-N 489.016 3.415 0 40 JGAB CC(=O)N[C@@]12CN(CC(=O)Nc3cccc(C)c3C)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257261756 LIRROXZEYBIVGI-XSBVVTFOSA-N 462.594 3.042 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 260861078 BKEXKTKRDBHRGF-VQTJNVASSA-N 473.639 3.347 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1C 408559852 ZKXRZAZKDLPUDO-SFHVURJKSA-N 459.568 3.392 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 408658886 JEDLLKMFXNDFIK-AVDACDSBSA-N 478.932 3.240 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408665301 OULLGSJKEMMPJR-UXPWSPDFSA-N 462.502 3.333 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1 408703148 PDYPCXYULJQDPV-UHFFFAOYSA-N 455.624 3.374 0 40 JGAB O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCCCC1 409137212 URDIWRCIPCJPGL-UHFFFAOYSA-N 484.359 3.499 0 40 JGAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(C(=O)N3CC(=O)Nc4ccccc43)cc1)C2=O 500931623 SHTQPXAKGFKRHD-MRXNPFEDSA-N 482.496 3.217 0 40 JGAB Cc1cc(C)cc(O[C@H]2CCN(Cc3ccc(OCCN4CCNC4=O)cc3)C[C@]2(C)O)c1 585274339 VZLVJFUDLNZCDJ-AHWVRZQESA-N 453.583 3.112 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1ccnc1C 585281438 JJOHCLBVKDKRNC-SVBPBHIXSA-N 499.583 3.185 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)ccc21 589711606 KNTABTMFLCPJKA-HNNXBMFYSA-N 476.533 3.442 0 40 JGAB CC(=O)N1CCC(C(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)CC1 643559557 RTUPIOFNCAQMDT-AREMUKBSSA-N 455.599 3.237 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2cnn(C)c2)Cc2ccc(Cl)cc21 643565196 FRIMDEXXIJDCHK-UHFFFAOYSA-N 490.048 3.128 0 40 JGAB C[C@@H]1CC[C@H](C(=O)OC(C)(C)C)CN1C(=O)CCc1ccc(N2CCCS2(=O)=O)cc1 1130074117 FWRSCHJCEKMCHG-MJGOQNOKSA-N 450.601 3.128 0 40 JGAB COc1ccc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)c2nc[nH]n2)c2oc(C)cc(=O)c2O)cc1 1547138799 RZIBGEDKZLEULE-RTWAWAEBSA-N 474.517 3.403 0 40 JGAB biogenic COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)NCc2ccccc2)cc1 1320938 BHCMFOLLRSWIMB-UHFFFAOYSA-N 476.514 3.033 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 1471248 MRRGZXZQJOCTSY-QFIPXVFZSA-N 476.529 3.284 0 40 JGAB biogenic C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1OCC 2121448 LKPRUVZNGOKYIA-FQWPPLDYSA-N 494.569 3.355 0 40 JGAB Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2152717 FRLQLRNWIHJBNN-FQEVSTJZSA-N 491.500 3.075 0 40 JGAB biogenic CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 2266511 XJZQJGLXSIUURI-UHFFFAOYSA-N 456.949 3.496 0 40 JGAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl 3448471 KJQKTIRRGCJJJQ-GFCCVEGCSA-N 460.339 3.323 0 40 JGAB aggregator CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1ccc(Cl)cc1 3499000 CAPLWQZYRHALEF-UHFFFAOYSA-N 459.959 3.288 0 40 JGAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccccc4)c(=O)n2C3)cc1 3841414 GTWQHHAHCLJFTI-ZWKOTPCHSA-N 494.573 3.309 0 40 JGAB biogenic,in-vitro CCOC(=O)C[C@H](NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(OC)cc1 8590703 GHSQLBPRRWLQKR-SFHVURJKSA-N 477.443 3.178 0 40 JGAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O 8667916 UZLJRFXAWADTDH-UHFFFAOYSA-N 496.497 3.353 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8915270 NFVRNPATCUDZBW-GOSISDBHSA-N 455.532 3.248 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 9021682 KXVRDVOKKFDHFH-WFASDCNBSA-N 466.947 3.430 0 40 JGAB COc1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 9222600 FSKQJPGLBAPINE-UHFFFAOYSA-N 487.607 3.386 0 40 JGAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)NCc2ccccc2)CO1 9346191 GBHQELUTVRQGPJ-UHFFFAOYSA-N 478.574 3.153 0 40 JGAB COc1ccc(OC)c([C@@H]2C/C(=C3\C(=O)NC(=S)N(C)C3=O)Nc3ccccc3S2)c1 9420441 PJVRZCNWUGTTEE-SWVCQTRFSA-N 455.561 3.480 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)NC[C@@H]2COc3ccccc3O2)nc1 9727614 QAHTXZOJJXLQKJ-GOSISDBHSA-N 491.635 3.083 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCc1ccc(C(=O)N2CCCCC2)cc1 9728153 GGIITRFWANCVGP-UHFFFAOYSA-N 489.663 3.408 0 40 JGAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc21 9781861 NNCUUBKRAYSASL-UHFFFAOYSA-N 453.520 3.310 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc3ccccc3n2C)cc1S(=O)(=O)N1CCCC1 9791821 KIXDGWXLUYRCPW-UHFFFAOYSA-N 474.608 3.487 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)n2nnnc2N1 10231988 XHLXAYPJAQGZGY-MRXNPFEDSA-N 474.702 3.414 0 40 JGAB O=C(c1ccc(Br)o1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 10256404 QVRAUQBXWJJQRW-UHFFFAOYSA-N 488.733 3.182 0 40 JGAB Cc1cccc(OCCN(C)C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 10905769 KAGXLCKTRQCMCE-UHFFFAOYSA-N 462.476 3.205 0 40 JGAB Cc1ccnn1CC(=O)N1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 12248017 KTDKBHIPFQTPFF-UHFFFAOYSA-N 463.582 3.249 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498151 MQTZZZZCWZOLCQ-PDFGSZSQSA-N 452.482 3.190 0 40 JGAB O=C([C@@H]1CCCO1)N1CCN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)CC1 12552299 QLQYAROACCYUKA-NRFANRHFSA-N 467.570 3.490 0 40 JGAB Cc1cc(Br)ccc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 12771467 IRZBUEWYNUHURP-RUDMXATFSA-N 465.369 3.430 0 40 JGAB CCCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1 13505564 RNJAWVMGNDBNKP-FQEVSTJZSA-N 482.585 3.215 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13508825 WTGAYDWXWZDRRT-SANMLTNESA-N 485.544 3.171 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 14067450 ZSENUPZAOKUVBH-VXKWHMMOSA-N 456.502 3.429 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1 14196787 SQSZKGBAAXNPAO-UHFFFAOYSA-N 488.541 3.128 0 40 JGAB CCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 14412542 IWYHLRSWDIBQGB-UHFFFAOYSA-N 452.532 3.489 0 40 JGAB Cc1cc(C)cc(OCCN(C)CC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)c1 15103082 WGLAEDBYDGREGN-UHFFFAOYSA-N 460.383 3.207 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCNC(=O)CCC(=O)c2ccccc2)c1C 16699191 FJQHVZYPRYLVTN-KRWDZBQOSA-N 470.522 3.092 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)cc1 16840200 XHIUQKANJUXXEM-UHFFFAOYSA-N 464.566 3.059 0 40 JGAB Cc1c(-n2nnnc2S[C@H](C(=O)N2CCCCC2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 18379615 VNNRTHTZQFZDSQ-QFIPXVFZSA-N 489.605 3.306 0 40 JGAB COc1ccc(-c2cc(C(=O)N(Cc3ccc(OC)c(OC)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786558 JJASEUYHFJSFMP-SFHVURJKSA-N 486.546 3.197 0 40 JGAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)c1 22781379 ZBKJHTAITGSPIQ-UHFFFAOYSA-N 459.594 3.402 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 22917789 ZTWRPNDCPHXCBG-QHCPKHFHSA-N 468.985 3.329 0 40 JGAB CC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 30880744 WWGYLAYYOKGQLK-HJOGWXRNSA-N 461.672 3.125 0 40 JGAB biogenic,in-vitro CCc1[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(C)c1C(=O)OC 32371330 YQXVRNKQVSDTKH-UHFFFAOYSA-N 471.945 3.334 0 40 JGAB CC(=O)Nc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 32802887 LOYIVLXGTZTPPE-UHFFFAOYSA-N 485.393 3.168 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)o1 33728904 WGIUNXVGJUGQGO-MOSHPQCFSA-N 475.457 3.177 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 35339384 YKXRKFZTQYQNBK-MVOHMCPASA-N 479.920 3.005 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1)N1CCCCCC1 57698548 WUCCAZIZBNNRKS-UHFFFAOYSA-N 477.652 3.105 0 40 JGAB aggregator CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 106128670 YAYFXVBNQXDETH-DEOSSOPVSA-N 466.626 3.492 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 147531416 PGGZNTWRRSEYKM-UHFFFAOYSA-N 451.548 3.330 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222962576 RDUAGTZWOSSHIO-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223494189 CCAYNUDSVZRZDD-JOCHJYFZSA-N 473.639 3.172 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cc(C)ccc3OC)S(C)(=O)=O)s2)cc1 224561163 DUDUZSPUJJZQCB-CQSZACIVSA-N 476.580 3.324 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224663734 JVKWGSWIQGNKQR-SFHVURJKSA-N 495.592 3.453 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224669914 XRQBCRQVWLAASX-IBGZPJMESA-N 477.602 3.168 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224789661 NJTNYDALFUORTA-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 225502242 DFAFEIDOVBUXOT-UHFFFAOYSA-N 490.969 3.116 0 40 JGAB CCN1CCN(c2ccc(N)cc2NC(=O)c2ccccc2I)CC1 226258773 ZVMGWXCAQSQSFG-UHFFFAOYSA-N 450.324 3.268 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 229937156 KVDWHYVAMSHSBK-PIXQIBFHSA-N 460.461 3.050 0 40 JGAB COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2OCc2nonc2C)CCN1C(C)=O 257229532 FYLMRJNHNKUILP-NRFANRHFSA-N 450.495 3.011 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2Cc2cccc(OCc3ccccn3)c2)c1 257247739 JAGGVWIHSRAOFJ-AREMUKBSSA-N 458.562 3.426 0 40 JGAB O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccccc3F)N2C(=O)COc2ncnc3ccccc23)N1 257268506 MLZJSYJZNPVLCG-NMNUPHIUSA-N 462.525 3.419 0 40 JGAB O=C(C[C@H]1CN(C(=O)CCc2ccc(F)cc2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257307262 SXXIZCVPNTXGDZ-URXFXBBRSA-N 454.542 3.303 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3)Oc3ccccc32)cc1 260846320 LVIQVPIVXYLPSO-XMMPIXPASA-N 466.559 3.455 0 40 JGAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)OC)C2=O)cc1 408532426 OLGVIOKWBLFEFU-XDHOZWIPSA-N 484.530 3.484 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc(C(F)(F)F)c1 408659368 SFHMIQBCTPBMDM-ZDUSSCGKSA-N 483.830 3.034 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@@H]1c1cccs1 408873247 PMLNUTMUHFEJET-MTGKDYNDSA-N 497.598 3.058 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409093776 BHNAXURPMKGOBF-UBXANZILSA-N 466.994 3.152 0 40 JGAB O=C(CN1C(=O)S/C(=C2\C(=O)Nc3ccccc32)C1=O)Nc1ccc(Br)cc1 409163320 POQQZXWPNWUHIR-NXVVXOECSA-N 458.293 3.446 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 409268556 VSZGMKPIZFXZEE-UHFFFAOYSA-N 482.400 3.384 0 40 JGAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCN(C)C)cc2Cc2cccc(c2)C1 643580723 SCCNMERCAOAFNS-UHFFFAOYSA-N 453.627 3.436 0 40 JGAB O=C1COc2ccccc2CC=CCC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1 2037844345 TWPYVROEOLOVTN-UHFFFAOYSA-N 458.555 3.294 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 875524 BSRAGMMPAPKRMP-UHFFFAOYSA-N 478.662 3.396 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926653 RIGQHEWXPLGIGO-UHFFFAOYSA-N 478.528 3.036 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 3361761 UQHPRUINKZHLRX-UHFFFAOYSA-N 489.557 3.208 0 40 JGAB COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cccc(F)c4)C[C@@H]2C(=O)N3)cc1 4235917 GHEHLCJTQDEZJJ-HSZRJFAPSA-N 459.477 3.420 0 40 JGAB biogenic,in-vitro O=S(=O)(c1ccc2oc(SCc3cn4cc(Cl)ccc4n3)nc2c1)N1CCOCC1 6023676 FLOZNGPUZICIRL-UHFFFAOYSA-N 464.956 3.442 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CC=C(c2ccccc2)CC1 8862312 SQYLMBUCFBJVCK-UHFFFAOYSA-N 481.574 3.085 0 40 JGAB C[C@@H](NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc2c(c1)OCO2 8943282 MPEFIGCFRQOGBB-MRXNPFEDSA-N 491.931 3.471 0 40 JGAB Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccc(Cl)cc3Cl)c2=O)cc1 9016306 RJUIWPLDATVMNQ-UHFFFAOYSA-N 486.359 3.452 0 40 JGAB COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)c(C)n23)n(C)c1=O 9149997 DHZLTRQUQYPSPH-QGZVFWFLSA-N 487.516 3.282 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NC1CCN(Cc2ccc(Cl)cc2)CC1 9255764 UCMDJQMRVJNLNV-UHFFFAOYSA-N 490.995 3.476 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9335834 WYGKNUIELFDLRF-GHTZIAJQSA-N 474.554 3.361 0 40 JGAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9349203 RIDXSUYYYFWFHS-GOSISDBHSA-N 490.585 3.464 0 40 JGAB Cc1ccc(NCC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9416073 YYEBOUWKLWGALN-GOSISDBHSA-N 475.636 3.345 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)ccc2C)cn3C)CC1 9435440 SQXUJDZPVTVKNP-UHFFFAOYSA-N 457.571 3.269 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncccc1C(=O)O 9636285 RFQYSGPPNAPNBA-UHFFFAOYSA-N 461.540 3.145 0 40 JGAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 9643380 USMVFJMCSNVEDA-UHFFFAOYSA-N 459.480 3.053 0 40 JGAB CN(C)S(=O)(=O)c1cccc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c1 9726559 JGIMCXDKEOSISH-UHFFFAOYSA-N 459.475 3.104 0 40 JGAB O=C(N[C@@H](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1)c1ccccc1 9727682 FIVXFHRHDROFMB-VWLOTQADSA-N 491.613 3.222 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O 9788915 AAAFDRGIDPHICR-UHFFFAOYSA-N 470.595 3.347 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 9824239 BMSFJLWJGCYDAX-IBGZPJMESA-N 494.577 3.080 0 40 JGAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)c1cccnc1 9939951 UEVRWELUPPFAGJ-CYBMUJFWSA-N 487.807 3.275 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccccc1OC 9969288 WLTWITAEGXCKRZ-LJQANCHMSA-N 482.917 3.133 0 40 JGAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C 9983304 SPQLPZBMVJDKIO-UHFFFAOYSA-N 487.622 3.124 0 40 JGAB N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 10130832 QPNZIENGYFDSEO-RTWAWAEBSA-N 458.426 3.033 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)c1 10442612 XBITZDFWTLASKA-HNNXBMFYSA-N 464.609 3.037 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1cccc(Cl)c1 11665942 SJWQAESMMRIBSJ-UHFFFAOYSA-N 461.957 3.236 0 40 JGAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2C 11726371 IVIOUJUOPREFPK-WCWDXBQESA-N 487.603 3.332 0 40 JGAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)c2ccco2)cc1 11903968 PEQLDZQUUGPEKZ-QVKFZJNVSA-N 474.560 3.137 0 40 JGAB O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21 12071735 JWLKOHMBRSUILC-UHFFFAOYSA-N 490.322 3.282 0 40 JGAB COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 12418654 GNGWXSYWMDWUTA-CYSDGLOUSA-N 458.555 3.290 0 40 JGAB biogenic,in-vitro COC(=O)c1sc(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c(C(=O)OC)c1C 12525869 VCJMKVAUGBCGKB-UHFFFAOYSA-N 453.416 3.329 0 40 JGAB COCCn1c(SCC(=O)NCCCN(C)c2ccccc2)nc2sc(C)c(C)c2c1=O 12539704 ZHPSCSIWPYLNIO-UHFFFAOYSA-N 474.652 3.456 0 40 JGAB O=C(c1ccccc1)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 12550550 TZTQKCCTHTZLFS-UHFFFAOYSA-N 452.507 3.203 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1cccc(F)c1 12550919 JVXMSSBBRPYJQP-OAQYLSRUSA-N 474.533 3.005 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1 12701452 BGJFCGSEIOQDCH-KRWDZBQOSA-N 450.518 3.268 0 40 JGAB O=S(=O)(NCc1ccccc1CN1CCOCC1)c1ccc(Br)cc1Cl 12785188 CSUVXHCLAMIUKN-UHFFFAOYSA-N 459.793 3.413 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12881389 GXZLEEZLDNTMSC-INIZCTEOSA-N 478.014 3.171 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(F)cc2Br)c(=O)[nH]c1=O 12922825 MAEYXLHVBCNIMD-UHFFFAOYSA-N 479.306 3.261 0 40 JGAB CCOC(=O)C1=C(CSc2nnnn2-c2cc(C)ccc2C)NC(=O)N[C@H]1c1ccc(OC)cc1 13062692 OZMCOLFXKHSPOP-NRFANRHFSA-N 494.577 3.251 0 40 JGAB O=S(=O)(c1ccc(Cl)c(NC2=NN=C(c3ccccc3)CS2)c1)N1CCOCC1 13109544 FIUOFHWZVFICFY-UHFFFAOYSA-N 450.973 3.280 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3o2)cc1S(=O)(=O)N1CCOCC1 13113047 IWSBXHAJCLLUAS-HNNXBMFYSA-N 461.565 3.276 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 13121631 BMEDMANOXIEMKS-FQEVSTJZSA-N 466.563 3.048 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Br)s1 13131343 KZOIGGLVMWNMKI-UHFFFAOYSA-N 466.762 3.259 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507310 DKJODONSXGQDEK-XMMPIXPASA-N 476.533 3.246 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)c1cc(C(F)(F)F)ccc1Cl 13673308 WGVHCJWSOKLCKL-UHFFFAOYSA-N 455.930 3.117 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)cc1 13676347 AXCUBAWJQCBQQH-UHFFFAOYSA-N 459.612 3.372 0 40 JGAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OC 14291963 KGEBPYWJYRGGGU-UHFFFAOYSA-N 466.003 3.308 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 15544919 ZFYWUMLJDHWDHN-OALUTQOASA-N 457.596 3.372 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 18113610 GJEFQGKYFZEVQI-CALCHBBNSA-N 476.595 3.309 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1 19856995 YCJWYTXQJUVVIQ-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CC(=O)N2CCCC2)CC1 20677456 FPWLEYWBGWSKES-SANMLTNESA-N 476.577 3.113 0 40 JGAB Cc1ccc(S(=O)(=O)c2c(N)n(CCCN3CCOCC3)c3nc4ccccc4nc23)cc1 20840237 QBDHIGFGNUZOBU-UHFFFAOYSA-N 465.579 3.030 0 40 JGAB Cc1cc(NC(=O)C2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)CC2)no1 21521551 XTBNLYLZITZHMS-UHFFFAOYSA-N 468.535 3.275 0 40 JGAB Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cn2)n1 24571986 YBVVNMCOYUQGBP-UHFFFAOYSA-N 479.606 3.412 0 40 JGAB C[C@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)N(C)Cc1cccc(F)c1 25149796 RYPJNRHVBPEPBO-LBPRGKRZSA-N 469.542 3.383 0 40 JGAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)CC3 25452905 JAEWSPKURBXTFP-DEOSSOPVSA-N 458.518 3.068 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccoc2)CC1)c1cccs1 25520455 RIPUDADLJZUTEJ-HXUWFJFHSA-N 451.548 3.103 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2cccc(C)c2)c1 27100728 BZPFGLOXHOKWEI-QHCPKHFHSA-N 480.586 3.444 0 40 JGAB COC(=O)c1cn(CC(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c2ccccc12 29186727 AKXKWDWRXCNUBI-UHFFFAOYSA-N 452.492 3.419 0 40 JGAB CC1CCN([C@@H](CNC(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)c2cccs2)CC1 29655194 ZYXUJXOOYIZUFB-KRWDZBQOSA-N 470.686 3.332 0 40 JGAB O=C(OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@@H]1CCCN1C(=O)c1ccco1 32837653 DXRPDIIERLQXBP-FQEVSTJZSA-N 461.449 3.466 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 36083627 MUHUIFHJZNDJNE-IEBWSBKVSA-N 479.672 3.360 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3OC)c2=O)cc1 57428083 PFJFZTRFPMGWQS-UHFFFAOYSA-N 465.531 3.319 0 40 JGAB CCCN(CC)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1 58088012 MGVIGFZFVOKQDS-UHFFFAOYSA-N 451.539 3.348 0 40 JGAB COc1cc2c(cc1NC(=O)[C@H](C)NCc1ccc(S(N)(=O)=O)cc1)oc1ccccc12 58162374 YCQPBNBKWXLIDZ-AWEZNQCLSA-N 453.520 3.359 0 40 JGAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)NCc4ccc(F)cc4F)nc23)c(C)c1 67255740 QZHARHIQHPRQIP-UHFFFAOYSA-N 455.490 3.254 0 40 JGAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)COc2ccccc2)cc1 67896693 XRCGUWDJLOSSQV-YIXXDRMTSA-N 476.529 3.174 0 40 JGAB biogenic,in-vitro O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)CC1)Nc1ccc(F)cc1 84429744 ZTLIVUFQJMABGI-NRFANRHFSA-N 495.580 3.414 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)/C(=C/NCCCN2CCOCC2)c2ccccc2C1=O 101189277 JUAIGNQYCFBBHS-CAPFRKAQSA-N 455.942 3.188 0 40 JGAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3CCO[C@@H](c4ccccc4)C3)c2=O)CC1 101371921 YICWLQJLDBUOOS-AREMUKBSSA-N 491.588 3.250 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(C)cc2OC)n1C 108062560 FSVPTKJTGJQOPG-UHFFFAOYSA-N 456.524 3.229 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 138866606 SQBTZBVRXIZRJZ-IBGZPJMESA-N 465.550 3.222 0 40 JGAB CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)s1 223087834 AMWQVTNJNQWBCZ-UHFFFAOYSA-N 464.594 3.493 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223747953 UCTZXAWPJVVECN-QGZVFWFLSA-N 480.030 3.222 0 40 JGAB CCc1ccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 223869116 YTSMUPLWNRJIDV-UHFFFAOYSA-N 469.401 3.281 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)C(C)C 225012475 OCCRQNFULOACLI-UHFFFAOYSA-N 491.635 3.238 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225112128 NFPVPKVYJSUHGG-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225482767 DNSBYOIITAPXFU-NZQKXSOJSA-N 473.639 3.338 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1OC 408559985 NXXTUCONHZTFLU-NRFANRHFSA-N 474.623 3.389 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)sc2c1CCC2 408629387 AHABYGXHZGVTKF-UHFFFAOYSA-N 450.582 3.435 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408669371 WFKNOZOPWQWXDQ-MSQQIKOBSA-N 488.540 3.013 0 40 JGAB C[C@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705036 XHVCTWCWRKBJAD-LLVKDONJSA-N 473.320 3.153 0 40 JGAB COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 408736812 IIEQOBGLIULUHP-DEOSSOPVSA-N 469.541 3.317 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 409049620 XJMGCAYQCOHDCC-OVCLIPMQSA-N 478.274 3.185 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OC)c1OC 409200224 QYZUKHDVVOSXJR-VXLYETTFSA-N 486.502 3.159 0 40 JGAB Cc1nc(C)n(CC(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)n1 643588156 BJDOQARCWYZFCN-UHFFFAOYSA-N 499.955 3.217 0 40 JGAB CC(=O)NCCN(Cc1ccc(C)s1)c1nnc(C)n1Cc1ccc(OCC(F)(F)F)nc1 1596756650 RJKWHNKGLGQLES-UHFFFAOYSA-N 482.532 3.484 0 40 JGAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c1OC 631457 DJIFOVRMUQTYCW-JKALPCAWSA-N 484.599 3.266 0 40 JGAB COc1cc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)nc(OC)n1 1085188 KTSLBEQHJFUADA-ZJUUUORDSA-N 450.706 3.443 0 40 JGAB O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1)NCCc1ccc(F)cc1 1339766 IYKMWCUAVNGMEU-UHFFFAOYSA-N 462.460 3.230 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1Cl 9118024 HNARYLNTLQBREA-UHFFFAOYSA-N 465.019 3.375 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccccn1)CC2 9344343 MXFRKWXWDUJSRX-SANMLTNESA-N 474.561 3.462 0 40 JGAB biogenic CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nnc(-c2ccco2)n1N 9465235 AZPLJEQSUBQOMI-UHFFFAOYSA-N 488.879 3.113 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 9617002 HFKRWSSURRRNJT-UHFFFAOYSA-N 497.577 3.129 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)cc1 9738450 GNXHBTNSDUSNHO-UHFFFAOYSA-N 463.559 3.462 0 40 JGAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c1 9810057 HXLCRWWBMFDKQF-SFHVURJKSA-N 478.578 3.037 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 9905604 RJVBFYWRINTIOX-HXUWFJFHSA-N 451.483 3.240 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCC1 10024930 KFRUTCYGLBGLEI-LJQANCHMSA-N 472.563 3.228 0 40 JGAB Cc1cc(I)cc(C)c1NC(=O)COC(=O)c1ccc2c(c1)OCO2 10042290 LYBXBRZRQSTNTB-UHFFFAOYSA-N 453.232 3.432 0 40 JGAB O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)NCc1ccc2c(c1)OCO2 12377432 PDLLYBKMZJQZOX-UHFFFAOYSA-N 495.535 3.245 0 40 JGAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc4cc(C)nn4c3C)ccc2OC)cc1 12526402 HQTNIYANKQTOQE-UHFFFAOYSA-N 481.534 3.416 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12549427 SIAAVXKQQGRBLW-SFHVURJKSA-N 461.540 3.184 0 40 JGAB Cc1ccc(-c2noc(CCCSc3ccc(S(=O)(=O)N4CCOCC4)cn3)n2)cc1F 12554722 NPVXJKMOZOHIKX-UHFFFAOYSA-N 478.571 3.325 0 40 JGAB NC(=O)[C@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c2ccccc2O1 12565391 GBTAIOPHVMFPNC-SJLPKXTDSA-N 452.561 3.240 0 40 JGAB Cn1c(CCC(=O)NCCc2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12602331 GNEIQLVFJPKEML-UHFFFAOYSA-N 460.625 3.101 0 40 JGAB Cc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)[nH]c2c1 12627533 PHVVZJRPNAPQOV-NTEUORMPSA-N 456.593 3.108 0 40 JGAB O=C(CN1CCN(c2nnnn2-c2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 12635546 KOZCEGFLSGHJJQ-UHFFFAOYSA-N 465.867 3.095 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@H](c3ccco3)N3CCCCC3)C2)cc1 12789669 AWYLUUOBTCANIR-DENIHFKCSA-N 475.611 3.032 0 40 JGAB COC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc1 12854248 IQSWLAPFXNPPEL-UHFFFAOYSA-N 452.532 3.190 0 40 JGAB CC(C)CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 13508154 DMINBRXWNBGVPI-QHCPKHFHSA-N 454.571 3.469 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2OC)cc1 13668918 FYSRNJDEOSPHFA-UHFFFAOYSA-N 489.638 3.137 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 13681683 GLBSPGSAFURWSJ-UHFFFAOYSA-N 462.543 3.207 0 40 JGAB CCCC(=O)Nc1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c(C(C)=O)c1 14734976 PUVSCPXQYTUGDG-UHFFFAOYSA-N 470.478 3.219 0 40 JGAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)cc4)c3n2)cc1 16847716 FVWQBURPLMYRMA-UHFFFAOYSA-N 485.504 3.350 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)CC2)c(C)c1 17103325 JBZNXAALLBLTOH-IBGZPJMESA-N 450.601 3.038 0 40 JGAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 17355782 HDPIGNPNEADOEK-XUXNDYAISA-N 460.640 3.361 0 40 JGAB CCN(CC)CCn1c(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)nc2ccccc21 18083793 SLHQYNTZWREPER-UHFFFAOYSA-N 466.615 3.336 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)c(Cl)c1 20023431 ABOKVFHMSIKHSG-UHFFFAOYSA-N 470.975 3.131 0 40 JGAB CSc1nc(NCCN)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20442216 DVEBJBCTBXWBGL-UHFFFAOYSA-N 460.629 3.020 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)NC1CCCCC1)NCc1ccco1 20643927 MZXJMIGNXHLPRY-UHFFFAOYSA-N 468.579 3.237 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 22248883 PBHVHZBCNFATAX-UHFFFAOYSA-N 483.993 3.237 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(F)cc1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1 22998551 FIIBBWXQNQUGLK-UHFFFAOYSA-N 495.573 3.104 0 40 JGAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCN(C(=O)c2ccco2)CC1 24935779 GKGPPTDROYRWHA-UHFFFAOYSA-N 488.591 3.165 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1ccc(Cl)cc1)C2 32102906 NXTIDVUBLDHHRJ-HNNXBMFYSA-N 487.965 3.031 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(OC)c(Br)c1 32747899 YWMNXZUFRQZDJM-UHFFFAOYSA-N 476.327 3.374 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1 33748549 WIRGVDFTJDIQFG-JAIQZWGSSA-N 478.530 3.200 0 40 JGAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccccc3)C1=O)[C@@H](C(=O)NCc1ccccc1)C2 35146734 CBPVQRPZEUFIMT-DNQXCXABSA-N 499.567 3.079 0 40 JGAB COc1ccccc1N1CCN([C@H]2CCc3c(ccn3S(=O)(=O)c3ccc(C)cc3)C2=O)CC1 36382105 RHLUSTXOZBZNAS-DEOSSOPVSA-N 479.602 3.362 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21 38858074 AVZKESMSMJEISZ-VWLOTQADSA-N 491.613 3.147 0 40 JGAB Cc1ccc(C(=O)c2ccccc2C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 40050788 WGXCPLFRJLEMQK-UHFFFAOYSA-N 469.607 3.105 0 40 JGAB CCn1c(CCC(=O)N2CCC(N(C)c3ccccc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 40150176 NMEIYLNYHCJRAW-UHFFFAOYSA-N 497.665 3.367 0 40 JGAB CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2ccc(CC(=O)NCC(F)(F)F)cc2)cc1 44035951 NUWPIHUSLJCDAL-UHFFFAOYSA-N 456.486 3.271 0 40 JGAB CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 49421617 HFJQNEIGUNYVSF-UHFFFAOYSA-N 451.523 3.224 0 40 JGAB CCOC(=O)N(C)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)CC1 58344280 HQLMHYKOTIPYFO-UHFFFAOYSA-N 475.567 3.189 0 40 JGAB O=C(COc1ccccc1)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1 67896579 MOOQKJDLEWUUQX-ZEQKJWHPSA-N 464.493 3.304 0 40 JGAB biogenic,in-vitro Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191478 DYQHDQYABGJAGU-UHFFFAOYSA-N 493.467 3.444 0 40 JGAB Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NCc3ccccc3)N(C3CC3)C(=O)[C@H]24)cc1Cl 100431824 KSWINQPILWQBAS-NHEZYTHKSA-N 491.975 3.216 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(N[C@@H]3CC(=O)N(CCc4ccccc4)C3=O)c2)cc1 103092505 WAHQSPKOZDQBKM-HSZRJFAPSA-N 479.558 3.278 0 40 JGAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 222690651 KJXSDHQGHDCUDS-AWEZNQCLSA-N 450.944 3.387 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222868913 MRZKLYUJPKBLGY-IBGZPJMESA-N 491.629 3.390 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224239895 HTPLFSIYTRTIBX-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(CN4CCCCC4)c3)C2)cc1 224673746 GXFVAQPUHCKMNT-HSZRJFAPSA-N 485.650 3.398 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NC[C@@H]2COc3ccccc3O2)cc1 225248938 RRWOOIYLXPKSHZ-GOSISDBHSA-N 452.532 3.390 0 40 JGAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1 226012381 SATATOPKGATEHI-UHFFFAOYSA-N 490.589 3.049 0 40 JGAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1 257246271 ITJXCFYATHPHKC-UHFFFAOYSA-N 493.025 3.439 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1 408541970 GLHWCQJWEQLZEM-UHFFFAOYSA-N 487.969 3.182 0 40 JGAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1 408615604 RDTULHAOGXJBKD-GOSISDBHSA-N 477.517 3.365 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 408713750 SEASFESTQLTZDT-QGZVFWFLSA-N 496.004 3.237 0 40 JGAB Cc1cc(OCC2(O)CCN(CC(=O)NCc3ccc4nc(O)[nH]c4c3)CC2)cc(C)c1Cl 585271115 JNVAIZFUMXPGJX-UHFFFAOYSA-N 472.973 3.061 0 40 JGAB COc1cc(CN(C)C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCC(C)CC1 585272488 LUIIQZIMCUXDMG-HHHXNRCGSA-N 483.657 3.059 0 40 JGAB Cc1nc(CC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cs1 643579233 XKLAUAHDGXUOKH-UHFFFAOYSA-N 471.623 3.300 0 40 JGAB Cn1c(=O)c2cc3c(nc2n(C)c1=O)C[C@@H]1CC[C@@H]2[C@H](CC[C@@]4(C)[C@H]2CC[C@]4(C)O)[C@@]1(C)C3 1547138626 OJSUJFUQDHKNJP-QNCAASKMSA-N 451.611 3.341 0 40 JGAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC 895659 XILCCVWNBIGLIA-SFHVURJKSA-N 457.552 3.194 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(F)c1 903554 ZLAXPCDVIJJHIA-LJQANCHMSA-N 454.506 3.251 0 40 JGAB CCn1c(SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nnc1-c1ccco1 963192 PQYMSFLMIVDLTP-UHFFFAOYSA-N 452.540 3.157 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2cccc(OC(C)C)c2)n1N 2397347 DSCPFBQWFGWIPL-UHFFFAOYSA-N 470.555 3.144 0 40 JGAB CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)cc2)c(O)n1 2699266 LNTZRVAGFYTXER-UHFFFAOYSA-N 459.549 3.453 0 40 JGAB O=C1c2ccccc2-c2nn(C(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c3cccc1c23 3178994 UTEBXIJTBJFQGG-UHFFFAOYSA-N 491.500 3.096 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC(C)C 3361674 CYORAELILKBKTO-GOSISDBHSA-N 481.412 3.488 0 40 JGAB COC(=O)c1cccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)c1 4259111 GLFVFBJGMRFENJ-WJFTUGDTSA-N 494.422 3.005 0 40 JGAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)OCO3 6446682 XLOJBGDVGSAQAA-UHFFFAOYSA-N 492.509 3.377 0 40 JGAB Cc1sc2nc(CSc3nnc(N4CCOCC4)n3-c3ccccc3)[nH]c(=O)c2c1C 8709342 WBDDZNXWMKOTPF-UHFFFAOYSA-N 454.581 3.311 0 40 JGAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 8868693 BETWBMSXOUIKAK-KRWDZBQOSA-N 468.369 3.052 0 40 JGAB CCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1nnc(-c2cccs2)o1 8881070 VRLLWBRAZKBWMR-UHFFFAOYSA-N 483.594 3.083 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1C 9096338 SLGYDTUGBSSKTH-UHFFFAOYSA-N 466.563 3.033 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1NCCO)c1ccccc1 9162719 HBOXSIIUGCXUNW-GOSISDBHSA-N 461.518 3.377 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9378508 INLREVKYZWUKMY-HXUWFJFHSA-N 483.546 3.376 0 40 JGAB O=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)N1CCN(c2ccccc2)CC1 9382971 BTDOGBVHENTDPR-UHFFFAOYSA-N 465.970 3.305 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)s1 9467855 SDCQTOLZYVFPCO-UHFFFAOYSA-N 455.569 3.134 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(Cl)c(N4CCCC4=O)c3)CC2)cc1 9501974 GISMGEZCCRVXDB-UHFFFAOYSA-N 475.998 3.312 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 9549917 IUOQKURYYKETRN-UHFFFAOYSA-N 452.514 3.322 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(F)cccc1F 9662522 URSZPHQXNMWOTL-UHFFFAOYSA-N 452.479 3.243 0 40 JGAB O=C1NC2(CCCC2)C(=O)N1CCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9671968 UWCVXUHHLDXQCE-UHFFFAOYSA-N 455.536 3.307 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2cccs2)cc1 9765110 JIUZNFHZOUTIPG-SFHVURJKSA-N 456.593 3.491 0 40 JGAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)cc1 9777514 OGWMSCRUAIPHHG-UHFFFAOYSA-N 489.609 3.275 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c(=O)[nH]c1=O 9869135 NDDBMDSCFDLVGH-SFTDATJTSA-N 467.614 3.107 0 40 JGAB COC(=O)c1cc(CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)ccc1OC 10021863 ZIVQJEGAAMNCSO-UHFFFAOYSA-N 468.531 3.237 0 40 JGAB CCOc1ccc(NC(=O)NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1OCC 10665951 YARYDQHJWZEKNN-DEOSSOPVSA-N 499.545 3.304 0 40 JGAB CCOC(=O)[C@H]1[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F 11859191 CAQJWISJKQZUQM-LZNRXBQRSA-N 474.439 3.323 0 40 JGAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 12017471 YIBRSJGVPTZOFE-LBPRGKRZSA-N 460.968 3.453 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341903 SHZZDTSNAUQEHJ-LJQANCHMSA-N 467.551 3.208 0 40 JGAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NCCC(C)C)c1 12479246 AEJBZRNUZVOROD-SFHVURJKSA-N 452.534 3.372 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)C[C@H](C)O1 12517144 YTIVMTPRAFEDKV-ROUUACIJSA-N 478.014 3.100 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 12540325 ALZKAZZDGAAMIO-UHFFFAOYSA-N 490.589 3.271 0 40 JGAB COc1ccc([C@H](CNC(=O)Cn2c(-c3cscn3)nc3ccccc32)N2CCOCC2)cc1 12601178 LITUPARCNQSFMP-QHCPKHFHSA-N 477.590 3.358 0 40 JGAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12609200 SNNJUCZGWNCIQZ-UHFFFAOYSA-N 485.553 3.214 0 40 JGAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C[C@@H]2CCCO2)C(=O)C(=O)NC2CCCC2)cc1 12640708 GLVKINLWNKQOSX-XZOQPEGZSA-N 467.566 3.012 0 40 JGAB O=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12916137 LDAWROOBHDWGJP-HXUWFJFHSA-N 495.626 3.453 0 40 JGAB COC[C@H](C)NC1=NN=C(c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)CS1 13131096 JKHDQEDYZPJWIN-HNNXBMFYSA-N 466.611 3.323 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13150823 GZZIVEMRSBYJKZ-OAQYLSRUSA-N 452.536 3.299 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@H]3CCCN23)cc1 13750382 CGAMFBLKDIWBOA-WTGUMLROSA-N 469.335 3.293 0 40 JGAB O=C([C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1)N1CCOCC1 14230216 XGVIJJULOOJYOY-QHCPKHFHSA-N 464.591 3.154 0 40 JGAB COc1ccc(CC(=O)N[C@H]2CCSc3ccc(Cl)cc32)cc1S(=O)(=O)N1CCOCC1 14244107 SNLJQLCBDQMXDB-SFHVURJKSA-N 497.038 3.265 0 40 JGAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)c(F)c1F 14276835 VRUXJIBBFXQYSB-UHFFFAOYSA-N 484.475 3.047 0 40 JGAB C[C@@H](C(=O)NCc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14917537 TUWBLVGRYQMYEE-ZDUSSCGKSA-N 462.424 3.066 0 40 JGAB O=C(CNc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15291681 QFHFIWJUIWCHSJ-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB CC(=O)Nc1ccc(OC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 15598314 IXKAMUDTNKTMKK-UHFFFAOYSA-N 481.530 3.301 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2c(C)cccc2C)c1 15642649 FQALAOLUCZVOBB-UHFFFAOYSA-N 475.611 3.188 0 40 JGAB O=C([C@H]1CN(C(=O)c2cc(Br)ccc2Cl)c2ccccc2O1)N1CCOCC1 16964282 KUXKDMWQGNXZIU-GOSISDBHSA-N 465.731 3.369 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 18182695 IRNUQPACAHMSQT-UHFFFAOYSA-N 471.535 3.169 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)cc1 19819354 OJEQAGLEHKLQSN-UHFFFAOYSA-N 462.531 3.212 0 40 JGAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 20023172 OZWVWRBGCVTWEA-OAHLLOKOSA-N 485.027 3.339 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCC(C(N)=O)CC3)nn1-c1ccccc1Cl)C2 20744859 GQBBJDOKGVDPKH-UHFFFAOYSA-N 480.952 3.452 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607271 KACZDTZDLVUROV-UHFFFAOYSA-N 450.944 3.292 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nn3cnc4scc(-c5ccccc5)c4c3=O)CC2=O)c(OC)c1 27152527 ZELDDZWYANTRAS-INIZCTEOSA-N 490.541 3.265 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c(Cl)c1 30865371 RMUPOUWEPWXMIW-GOSISDBHSA-N 452.916 3.073 0 40 JGAB Cc1cccc(C)c1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 33015004 QPMGHGDVDMKQPQ-GOSISDBHSA-N 472.529 3.068 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1Cl 34866205 ZZIBFCKVIVSEGL-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 35388049 ARUZMMYIDQLYBU-LFVRLGFBSA-N 452.536 3.485 0 40 JGAB Cc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 36351091 DAOMUQBOGIBMDY-WSQNLTNCSA-N 468.594 3.462 0 40 JGAB COc1cc(NC(=O)N2CCN(c3ccc(-c4noc(C5CC5)n4)cn3)CC2)cc(OC)c1 44098017 TVEQTKDGIBDVRI-UHFFFAOYSA-N 450.499 3.380 0 40 JGAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1 57464142 BTSDTKSPMCFTON-NDUMYTTKSA-N 471.623 3.153 0 40 JGAB O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 60363923 ORDKVCCTZDSRFD-CQSZACIVSA-N 462.478 3.065 0 40 JGAB C[C@@H](NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)c1ccccc1 67197325 KAQQWKIPCSNRTL-CQSZACIVSA-N 452.312 3.198 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1cnc3nc(N(C)Cc4ccccc4)sc3c1=O)CCO2 67225772 XTXYCSXZCJPPNL-UHFFFAOYSA-N 461.547 3.223 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)c1 100398881 NZNCRDRGJZXKTG-RONBOSOKSA-N 488.540 3.498 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)c3ccc(Cl)cc3)[C@@H]2C1=O 101479644 NCMAQZGVVWQPPE-KJJMTIBFSA-N 450.922 3.445 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103512942 JGCJTZYXXRWQMW-ZYQDXHPFSA-N 495.491 3.185 0 40 JGAB COc1ccc2[nH]cc(C3CCN(C(=O)CCc4c(C)nc5c(C(N)=O)cnn5c4C)CC3)c2c1 108866959 FIBHRUUBFBWROC-UHFFFAOYSA-N 474.565 3.274 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 138698003 ZRSJAFCZGWPENA-FQEVSTJZSA-N 480.517 3.381 0 40 JGAB COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)C1=O 205754610 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XUXHSWNUMPRTQS-GOSISDBHSA-N 458.555 3.281 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224528852 UYHZJRHJEMVPTP-HSZRJFAPSA-N 473.639 3.341 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c(OC)c1 224710148 LLXVRZQHKDGCON-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225098146 BINBPGIADGBPGD-HSZRJFAPSA-N 473.639 3.421 0 40 JGAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225292058 ASTRVXANWSIRSJ-DNQXCXABSA-N 495.605 3.300 0 40 JGAB C[C@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904409 ZDUZDXWIVDTLQJ-SFHVURJKSA-N 456.616 3.124 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 229932748 UOKRRCFUXFRXEA-XAYSYOTPSA-N 496.560 3.183 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230606 VFJSIKAHAMNZQK-FLSMRUOLSA-N 486.524 3.310 0 40 JGAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C(=O)N1c1ccccc1F 247706494 FHZFSVQHORGVGB-SBFWRKJZSA-N 479.471 3.301 0 40 JGAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 257233028 GNKNOBLRVGRZCX-FQEVSTJZSA-N 458.914 3.344 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(Cl)ccc2OC)c1 408572583 KOFQZPCEQJDWJR-UHFFFAOYSA-N 476.986 3.014 0 40 JGAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1 408586880 CSIKEDIAHTVMEI-INIZCTEOSA-N 460.552 3.490 0 40 JGAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408589160 DSEPWJQCVFBFJG-RMKNXTFCSA-N 456.612 3.484 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)CC1 408611986 XRRXTVRBUJWGJX-GOSISDBHSA-N 480.030 3.451 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c1 408659558 KBPLYFRRIFICGN-FQWSXGTCSA-N 490.512 3.201 0 40 JGAB O[C@@]1(COc2cccc(F)c2)COCCN(Cc2ccc(OCCN3CCCCC3)cc2)C1 585272973 PVVDXSLZFWRCKN-AREMUKBSSA-N 458.574 3.333 0 40 JGAB Cn1ccnc1COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1 585273016 MNXVOBBVGMUFDV-DEOSSOPVSA-N 457.958 3.295 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3CCOCC3)CCO2)C1=O 643556327 KUAKDOLCVVODDV-MHZLTWQESA-N 472.626 3.445 0 40 JGAB CCOc1cc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc(OCC)c1OCC 1505838472 ZALXDVFLRIITOI-UHFFFAOYSA-N 495.627 3.188 0 40 JGAB COc1ccc2c(ccn2CCCNC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)c1 1547139592 UYZZCBYQUYNMNR-UHFFFAOYSA-N 454.523 3.262 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(C)cc1 1299971 BATHTJLDVDLKRD-CVGPFBNFSA-N 476.554 3.032 0 40 JGAB CC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(=O)c(Cc5ccc(C)cc5)nn4c3=O)o2)cc1 2407906 KGQSJHQLELODKH-UCQKPKSFSA-N 469.522 3.421 0 40 JGAB O=C(Nc1ccccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 3219622 KUMTVCJWYNIMNN-SFHVURJKSA-N 456.524 3.359 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1 3297577 SLNJGJVRBCPPQO-NTEUORMPSA-N 464.971 3.243 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(Br)c1 3303068 XMYYQPCJLKSEMU-SFHVURJKSA-N 469.357 3.162 0 40 JGAB O=C(COC(=O)c1ccccc1OCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3354278 WTNDPYAOVDIRBY-UHFFFAOYSA-N 495.553 3.326 0 40 JGAB COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3402906 VKNIRZCYLIVVDM-GJZGRUSLSA-N 455.536 3.494 0 40 JGAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 4410688 LIEWIHPFPNEBSI-RCZVLFRGSA-N 475.545 3.388 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135725 JMVIULJUGGRSEA-UHFFFAOYSA-N 496.589 3.194 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1 8694042 CGVMFRNMQGWPOG-HXUWFJFHSA-N 485.606 3.165 0 40 JGAB C/C(Cl)=C\Cn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 8934397 SOGRIUSSBWEAFU-JXMROGBWSA-N 483.775 3.303 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccco1 9030352 SXYXBSKLHBEBDI-QIPHDZALSA-N 473.348 3.154 0 40 JGAB CCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1 9035997 FRJXUQOPZLQHOX-CQSZACIVSA-N 453.358 3.179 0 40 JGAB CCCCc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)cc1 9128235 VIPSFWPNAGQTDU-UHFFFAOYSA-N 489.576 3.036 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1 9155005 MRIJERNPHSYLOK-UHFFFAOYSA-N 452.945 3.215 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1Cl 9198874 QZEYATOOXXRXFY-CQSZACIVSA-N 490.994 3.433 0 40 JGAB Cc1ccccc1C(=O)N[C@@H](C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)C(C)C 9223226 AYEGFDFRVROQJN-YADARESESA-N 476.577 3.194 0 40 JGAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9263961 KPLUGHOAKAZESS-UHFFFAOYSA-N 457.575 3.313 0 40 JGAB COc1ccc2c(c1)O[C@]1(C)C[C@H]2[C@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 9407628 IULBRHQCSKTCEL-HHXXYDBFSA-N 452.326 3.012 0 40 JGAB O=C(/C=C/c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9415196 WVXNZEQZZAVFSB-VAWYXSNFSA-N 451.548 3.253 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 9438598 USHAGYXPKBTJLJ-UHFFFAOYSA-N 460.533 3.084 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NCCc3ccccc3)c3ccccc32)CC1 9519893 PZDCOPWCDLSHBW-UHFFFAOYSA-N 481.618 3.032 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 9533920 FDWJDTGYRHFWQI-UHFFFAOYSA-N 455.536 3.105 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9602432 SKNJHCSKZYYOPZ-LJQANCHMSA-N 465.506 3.165 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)cs2)cc1 9672588 XYLNWTNUZNVUGG-QHCPKHFHSA-N 492.601 3.259 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9782335 IGEBNMPHSURQEL-OAQYLSRUSA-N 474.554 3.361 0 40 JGAB COc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1S(=O)(=O)N(C)Cc1ccccc1 9820439 XEYGMBYLTYWCOU-UHFFFAOYSA-N 488.587 3.051 0 40 JGAB C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 9883213 RSIZFRTXBHGXEM-IBGZPJMESA-N 486.615 3.158 0 40 JGAB COC(=O)c1ccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10294945 OZDZPBIJENJISG-KRWDZBQOSA-N 480.282 3.080 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 12476890 LSAPSTGWRUWRBK-HXUWFJFHSA-N 479.606 3.431 0 40 JGAB CCOC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 12484067 RLTLDEDJQKXOGJ-UHFFFAOYSA-N 486.656 3.184 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3C)CC2)c1 12556248 LWZKJDCLDBBGIM-UHFFFAOYSA-N 470.639 3.157 0 40 JGAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N3CCCC[C@@H]3C)cc2)c(=O)n(-c2ccccc2)n1C 12560705 TYURJPZMBZWFED-KRWDZBQOSA-N 468.579 3.300 0 40 JGAB O=C(CNC(=O)c1ccccc1I)NCCSCc1ccccc1 12735227 QXUHSPWFAFEJMY-UHFFFAOYSA-N 454.333 3.071 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)cs2)cc1 12748221 XCNUYIWFFYVQAL-HNNXBMFYSA-N 491.664 3.031 0 40 JGAB C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12769672 PABKVDWYXJKJKI-CYBMUJFWSA-N 488.354 3.061 0 40 JGAB COc1cc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ccc1OC(F)F 12811597 QGDDFJJIFVBHKU-UHFFFAOYSA-N 495.957 3.228 0 40 JGAB C[C@@H](SCCOc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12978972 IVGMJGZXPGTRDG-QGZVFWFLSA-N 469.028 3.374 0 40 JGAB Cc1ccc(C)c(COC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c1 13040735 XNBXCTNPUFZXTH-UHFFFAOYSA-N 474.561 3.424 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 13114844 HZGZZFSWQOVUHE-CPJLOUKISA-N 476.558 3.232 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)NC[C@H](c1ccc(OC)cc1)N1CCOCC1 13134175 JXYHMRVQYYKWDQ-LJQANCHMSA-N 499.427 3.208 0 40 JGAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 13498818 GFBSQVXZCUVJEX-XMMPIXPASA-N 496.612 3.464 0 40 JGAB O=C(Cn1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCOCC1 14257344 RDMSHKIKSYCQAA-FYJGNVAPSA-N 478.936 3.246 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 14846899 XVAVRPKLMZFSEU-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 16188029 JHHMHEIQFNNMTI-UHFFFAOYSA-N 491.349 3.056 0 40 JGAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(N2CCOCC2)cc1 16428547 REHBSHLEFHEMRO-UHFFFAOYSA-N 450.358 3.178 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3)CC2)cc1Cl 16678343 SXCXVEOSSQCNMG-UHFFFAOYSA-N 466.003 3.098 0 40 JGAB CCN(CC(=O)N[C@@H](C)c1cccc(Br)c1)S(=O)(=O)c1cc(F)ccc1OC 20016008 KIRBNFBVBJPEKI-ZDUSSCGKSA-N 473.364 3.485 0 40 JGAB CCOc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 20040862 PNDMELJUDRGXHC-HSZRJFAPSA-N 452.532 3.358 0 40 JGAB Cc1c(F)cccc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193820 JQFDANAGAOFHMZ-UHFFFAOYSA-N 481.550 3.099 0 40 JGAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 22010475 YESHBJHWZKXWCG-SFHVURJKSA-N 489.605 3.418 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C2(CC(=O)N3CCOCC3)CCCC2)sc(C)c1CC 22379007 CSKZJAGARKEQAI-UHFFFAOYSA-N 494.610 3.087 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@H](CN1CCOCC1)c1ccccc1 22749077 MYVBWHRBNRZDDF-LJQANCHMSA-N 480.615 3.376 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22908068 TUFTWYAORHEBBT-HXUWFJFHSA-N 463.559 3.009 0 40 JGAB CCOCCCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2ccc(Br)cc2c1=O 23223686 JFEZAGNGAFVLJH-HUUCEWRRSA-N 498.443 3.314 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCCCC3)C2)cc1 24182419 ABFIVBLXPSUIIN-QHCPKHFHSA-N 485.650 3.398 0 40 JGAB COc1ccc(C(=O)N[C@H](N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 26841575 DVDDMVOTBCDRPJ-XBHMSOGKSA-N 470.784 3.402 0 40 JGAB biogenic Cc1cc(N2CCN(C(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)nc(C(C)C)n1 27016785 NECQYPSCIQSQTK-NRFANRHFSA-N 459.541 3.290 0 40 JGAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1Cl 31056584 AFXDTDYAVKJVEK-UHFFFAOYSA-N 454.907 3.305 0 40 JGAB O=S(=O)(c1cccc(-c2nn(CN3CCCSCC3)c(=S)o2)c1)N1CCCCC1 32935460 USCCNVHYKTYOAC-UHFFFAOYSA-N 454.643 3.444 0 40 JGAB C[C@@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1ccccn1 36638592 YSENZUBWDDICMJ-CQSZACIVSA-N 466.494 3.354 0 40 JGAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2cc(OC)ccc2OC)c1 40309755 FKKPIVLWMWFFCG-JOCHJYFZSA-N 466.494 3.402 0 40 JGAB biogenic O=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 43942874 NCLYCQYXXSHNML-BQYQJAHWSA-N 465.428 3.185 0 40 JGAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)nc23)c(C)c1 49009175 JZJMQHXMZJKRGK-UHFFFAOYSA-N 492.580 3.147 0 40 JGAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(C(C)=O)c3)C3=C2C(=O)OC3)cc1 71326868 ZFIBDJVVIGQQSY-NRFANRHFSA-N 451.504 3.127 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1cccc(Br)c1 71328309 YUWWETKPMDWNNW-UHFFFAOYSA-N 454.284 3.464 0 40 JGAB O=C(C1CCC(Cn2nnc3ccccc3c2=O)CC1)N1CCN(C/C=C/c2ccccc2)CC1 95475600 BLTIYAQRIMGPPY-RMKNXTFCSA-N 471.605 3.456 0 40 JGAB CCn1c(=O)c(C)nc2cc(C(=O)NCCN3C(=O)S/C(=C/c4ccc(C)cc4)C3=O)ccc21 96872926 PDPAWFRCLHNVHL-FYJGNVAPSA-N 476.558 3.500 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)[C@H]3CC[C@H](CNC(=O)CNC(=O)c4ccccc4)CC3)c2c1 100787773 JWKFWGMDPBNXPS-TYKWCNGQSA-N 490.604 3.188 0 40 JGAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3CCO[C@H](c4ccccc4)C3)c2=O)CC1 101371919 YICWLQJLDBUOOS-SANMLTNESA-N 491.588 3.250 0 40 JGAB COc1cc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1O 102765583 JDDXPORSFCQZGP-WPFOTENUSA-N 460.486 3.456 0 40 JGAB O=C(NC1CCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 144361115 LEZGDELTCJETLX-LJQANCHMSA-N 451.386 3.398 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781675 XPZDJROXQKFFLQ-LJQANCHMSA-N 494.057 3.291 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223007178 ZOIALIRZBMWXIN-NRFANRHFSA-N 489.638 3.103 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21 223023642 JFHJRIMESWUGPI-QFIPXVFZSA-N 470.522 3.150 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223543586 KNEISXHQSVQOPI-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccccc2)cc1 223742170 NDHBQPGELCECIT-UHFFFAOYSA-N 484.574 3.484 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)NCc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)c1 223983865 QTILHBLXMMTTIR-UHFFFAOYSA-N 457.596 3.293 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224239403 PVSXCELLPRDGAA-HSZRJFAPSA-N 473.639 3.321 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 224293602 JIFXBVYBXGYVRS-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1 224495955 SGCZLZLKOUZSER-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224594622 RXTBZNTUESJTIL-VXNXHJTFSA-N 495.620 3.203 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224644979 UGQMAUHKEAXILJ-KRWDZBQOSA-N 499.555 3.415 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225014765 NTWCNYAKZBOIRR-IBGZPJMESA-N 478.014 3.357 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225475037 LGHIOWLHIUSEIS-UHFFFAOYSA-N 474.970 3.449 0 40 JGAB CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1cc(F)ccc1OC 226069491 PVSOUUZDLBWNBB-UHFFFAOYSA-N 471.348 3.197 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230349 PUFMKGQDADJRKF-IFOBJOEFSA-N 482.508 3.149 0 40 JGAB C[C@@H]1[C@@H](NC(=S)NC(=O)C[C@H]2CC3C[C@@]45CC2C[C@@]4(C3)C5)C(=O)N(c2ccccc2)N1C 254406963 ONNUZTKLBFCWFK-WIMXGSAISA-N 452.624 3.234 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCn2ccnc2)c(Cl)c1)c1ccccc1 408597985 YNCYZQUTUYYGDH-QGZVFWFLSA-N 476.986 3.161 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408641102 KJWOEOQYWOWUHF-IKTUDFLQSA-N 462.477 3.320 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)c1 408649233 ZQGRAPLKRVAJJT-NLSFWIRASA-N 474.513 3.499 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1 408655978 DXGXDAJXUMIJAV-ARBPTSGCSA-N 477.517 3.366 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1 408657651 HGEZEWQPNLNWRL-IWMITWMQSA-N 450.491 3.416 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408933649 BUYCNNCNWDNQOF-RZXXJPOTSA-N 484.961 3.079 0 40 JGAB COc1ccc2c(c1)OCCN(Cc1cncn1C)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985419 JKIYGCBKCWETQZ-DHIUTWEWSA-N 456.587 3.113 0 40 JGAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 879680 NCHPJUZKNYPDJK-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F)NC1CCCCC1 903737 ZIEJSCCLWZKJIC-UHFFFAOYSA-N 454.481 3.100 0 40 JGAB Cn1c(=O)c2c(nc(SCC(=O)c3ccc(Cl)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 917070 LKPLCSXVBRNRKW-UHFFFAOYSA-N 472.929 3.250 0 40 JGAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c12 1224317 JRSLZYMPWMMECH-UHFFFAOYSA-N 454.596 3.029 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1 1357364 XGUXPTUHDNCLKO-UHFFFAOYSA-N 482.953 3.139 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3)cc2)nc(OC)n1 1770508 JTMXKANPYIHRQI-UHFFFAOYSA-N 474.564 3.416 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2532991 NJTSAJPGSSKIGC-SQWSFHKJSA-N 454.548 3.269 0 40 JGAB Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 3266329 LLNDYGFHWQOGSY-QGZVFWFLSA-N 463.567 3.196 0 40 JGAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)c(F)c1F 3320811 FISSOWNMVHGBPQ-UHFFFAOYSA-N 474.432 3.213 0 40 JGAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1OC 3372136 OVEXBWDPRFHWDL-UHFFFAOYSA-N 465.531 3.464 0 40 JGAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 3390576 GZOXMCPZIUQXNB-UHFFFAOYSA-N 475.473 3.399 0 40 JGAB O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1 5706738 MSBIPIZMVNYBTJ-GOTSBHOMSA-N 462.502 3.042 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3C[C@@H](C)O[C@H](C)C3)ccc2C)cc1 6144298 UBJQXPLXNBPXDM-GUDVDZBRSA-N 474.579 3.285 0 40 JGAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8772360 BSAVSHMDZJLPPG-UHFFFAOYSA-N 464.469 3.038 0 40 JGAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCCC2)c1 8776797 WRAZBKCHSDTOAV-DEOSSOPVSA-N 483.590 3.334 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 8816115 REIUGOMREDNNOA-QGZVFWFLSA-N 459.543 3.382 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)O 8876500 WAZDAINOTKGQRW-PABYOWBDSA-N 489.638 3.181 0 40 JGAB biogenic CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(c3ccccc3)CC2)s1 8912358 FCDBRYIBXAKVNV-UHFFFAOYSA-N 498.051 3.359 0 40 JGAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 8995001 CPOHPTOKJXMIDJ-AREMUKBSSA-N 496.608 3.474 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9139981 UKLOKVQHDUEWEX-ROUUACIJSA-N 456.564 3.384 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(=O)O 9235249 QTIFWXUSCQXUPZ-REZTVBANSA-N 478.429 3.112 0 40 JGAB COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@]12C(=O)N(Cc1c(F)cccc1Cl)c1ccccc12 9308018 YFEZRQDOWZIICP-QHCPKHFHSA-N 468.872 3.079 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)C1 9506883 QZHWKFABHOVOTK-OAHLLOKOSA-N 452.573 3.173 0 40 JGAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9592636 IHAJQTAMOYJUCM-HXUWFJFHSA-N 486.619 3.093 0 40 JGAB O=C(/C=C/c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9615875 JDRFHBVBNNWHPL-IZZDOVSWSA-N 473.570 3.489 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)COc2ccc(Cl)cc2)c1 9716163 MHCLCKLSWQGVAU-UHFFFAOYSA-N 468.959 3.240 0 40 JGAB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1 9739756 CABXPHFBLNLNLA-UHFFFAOYSA-N 466.562 3.167 0 40 JGAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2 9745931 RNNWMZIUBCTHCF-UHFFFAOYSA-N 470.517 3.313 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCCc2ccccc2)c1 9749088 XDFLWGRCDWCIGE-HSZRJFAPSA-N 485.650 3.102 0 40 JGAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N3CCc4ccccc43)cc2)c(=O)n(-c2ccccc2)n1C 9968793 CAUCEPITOGTJCO-UHFFFAOYSA-N 488.569 3.488 0 40 JGAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C1 9969555 FFUNVDLDLZPFRI-CQSZACIVSA-N 470.624 3.452 0 40 JGAB COc1ccc(N(C(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 9971647 YBTNFVDEJUGJLS-UHFFFAOYSA-N 465.531 3.230 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973804 LUOSFXLJOYYILE-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232196 BVBKHTZNLPLIKR-MRXNPFEDSA-N 475.248 3.213 0 40 JGAB COc1ccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10232742 WZCKPBNIYBFJAH-KRWDZBQOSA-N 452.272 3.302 0 40 JGAB COc1cn(CC(=O)Nc2ccc(C(C)=O)cc2)c(CSc2nc(C)cc(C)n2)cc1=O 10255034 QLZAFXGQEOEISC-UHFFFAOYSA-N 452.536 3.397 0 40 JGAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 11858369 UNVOFLYWZBYCQP-UHFFFAOYSA-N 488.543 3.355 0 40 JGAB COc1ccc(CNC(=O)[C@H](c2cccs2)N(CCCO)C(=O)[C@@H]2COc3ccccc3O2)cc1 12472239 GWZAMUQAXJVWMT-UPVQGACJSA-N 496.585 3.165 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1)c1ccc(Cl)cc1 12548002 HWBTVXDLVJICCM-JOCHJYFZSA-N 463.925 3.229 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cn1)c1cccs1 12556142 OGRZUKJJGYGOSJ-OAQYLSRUSA-N 475.574 3.441 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12600562 SLVCHNYOHIRHOU-UHFFFAOYSA-N 495.645 3.409 0 40 JGAB COc1cc2c(cc1OC)CN(CC(=O)Nc1cc(S(=O)(=O)N3CCCC3)ccc1Cl)CC2 12633621 BEACOZACDGHMPA-UHFFFAOYSA-N 494.013 3.139 0 40 JGAB COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)ccc1OC(F)F 13112989 LBBDYOPALDRWHN-UHFFFAOYSA-N 474.551 3.417 0 40 JGAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 13120957 GONUVGDWLSOPTQ-HSZRJFAPSA-N 459.587 3.281 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686350 LZLNMFDKNHEGCG-GHTZIAJQSA-N 494.013 3.432 0 40 JGAB Nc1c(Cl)cc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl 14239119 PFJHKTIXJSLGKQ-UHFFFAOYSA-N 450.369 3.161 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 15197163 DRLQUTOBRUVKRS-HNNXBMFYSA-N 485.027 3.409 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccc(Cl)c(Cl)c2)cc1 16913770 LCVJMFGUFFGYKK-UHFFFAOYSA-N 486.406 3.043 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccc(Br)cc1 17170277 GZSOCTKOQFOYDO-UHFFFAOYSA-N 483.297 3.147 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nnnn2-c2ccccc2)c1 17532021 NXJOUDGFXWQXFA-UHFFFAOYSA-N 463.519 3.235 0 40 JGAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1cccc2nsnc12 19077997 ZPGZVYIYKHNIEL-UHFFFAOYSA-N 474.545 3.349 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860913 MEUGLVHQJQQKME-INIZCTEOSA-N 450.944 3.292 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20451962 QQJNJIYXMKIRJF-UHFFFAOYSA-N 485.606 3.117 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1OCC 20487417 CXRZKBMIISKBLI-SFHVURJKSA-N 476.595 3.137 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)CC1 22197360 FUTPOURYHUVZOQ-UHFFFAOYSA-N 496.633 3.190 0 40 JGAB CN(C)S(=O)(=O)c1ccc(SCc2nnc(-c3ccc(Br)cc3)o2)nc1 22224976 ANIHAFJZYDLJNM-UHFFFAOYSA-N 455.359 3.437 0 40 JGAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccccc1C(F)(F)F 22250087 QFKYGNLFTYVIRS-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB CC[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(OC)cc1 22332086 AUEIWPHVQDSBHG-SFHVURJKSA-N 455.374 3.491 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1Br 22516366 GTEXGNJMEAIHKF-UHFFFAOYSA-N 498.380 3.454 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108705 DGQUZPGDXQALQI-UHFFFAOYSA-N 456.550 3.073 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)cc1 23126402 DHZNCIXGDSGFFE-UHFFFAOYSA-N 490.589 3.293 0 40 JGAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C 24477175 WEQDSJDFFYBOEJ-UHFFFAOYSA-N 469.007 3.118 0 40 JGAB COc1cccc([C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N(C)C)c1 24982232 IXFVOYFNWUGEMA-NHCUHLMSSA-N 468.019 3.071 0 40 JGAB CC(C)C(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)CC1 25376973 SJGDMQDMHCAMEC-DEOSSOPVSA-N 476.577 3.332 0 40 JGAB Nc1nc(COC(=O)CCn2c(=O)oc3cc(Cl)ccc32)nc(Nc2ccc(F)cc2)n1 25812045 MDVWDAOJVWLGIC-UHFFFAOYSA-N 458.837 3.031 0 40 JGAB O=C(OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1cncn1-c1ccc(F)cc1 29436650 LPUDOEATDWWHPL-UHFFFAOYSA-N 450.470 3.046 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(CN3CCC(C)CC3)cc2)cc1 31200874 VHMGSYXXKRMATD-UHFFFAOYSA-N 471.623 3.106 0 40 JGAB CCOC(=O)c1c(C)oc2ccc(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)cc12 32810286 HICQHWLJPYGCGX-UHFFFAOYSA-N 490.534 3.194 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 32855748 JKKBZRURBLBMAL-UHFFFAOYSA-N 451.397 3.300 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 32966878 KPFAXFRTXDMKOH-NRFANRHFSA-N 472.607 3.482 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1 32975521 XWMSVXUXTDYBCP-GASCZTMLSA-N 452.960 3.423 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1cccc(Br)c1 36398847 ZFVVNYBFSJLQTB-LSDHHAIUSA-N 473.371 3.472 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(I)c2)c1 40717863 KOVJWCAJDCZKCW-UHFFFAOYSA-N 466.275 3.167 0 40 JGAB COc1ccc(CCNC(=O)Cn2cccc(-c3nc(-c4ccccc4C)no3)c2=O)cc1OC 49002614 OYXYZWDMNSDASA-UHFFFAOYSA-N 474.517 3.250 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1 57426769 NYDZSCYNHFTFLM-UHFFFAOYSA-N 451.479 3.253 0 40 JGAB CC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)nc12 65305171 NZXRDIAVFQTJRY-UHFFFAOYSA-N 493.633 3.400 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 67218175 RPGUQVCKGWOYHU-UHFFFAOYSA-N 468.922 3.464 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1 67225828 ZOMOBPNDQGVOMH-UHFFFAOYSA-N 462.535 3.087 0 40 JGAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccn5)CC4)ccn3n2)cc1 67262360 ZJHPFRVQXYMHHR-UHFFFAOYSA-N 470.577 3.420 0 40 JGAB O=C(Nc1ccc(-c2csnn2)cc1)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 72272961 IITITSXKNXCUEC-UHFFFAOYSA-N 463.972 3.293 0 40 JGAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 111674635 VWEWNYMRCLNFOR-JCMHNJIXSA-N 460.559 3.105 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222526133 KLPFJLXKQWAKBQ-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223303484 IPYFNZAHWKSMEV-BDTNDASRSA-N 467.610 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(F)cc2)cc1OC 223845875 NEGNKGRNOWJVHT-UHFFFAOYSA-N 488.537 3.233 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224130606 XGGMHSCWLBIVMF-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224625352 FYSVIBLFRMWWIR-JOCHJYFZSA-N 499.633 3.109 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224790513 ARQZPUDPQWSKDT-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225118875 AQLKVCJPVJMAMQ-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225684497 XOFDUDYQPOJQKL-UHFFFAOYSA-N 450.929 3.124 0 40 JGAB CCn1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)c(C)n1 257207821 BJKXXUHAWCDKQY-UHFFFAOYSA-N 489.016 3.415 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 260881798 ONYLLHAGHVKYEZ-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261009265 TYDZFQCIKFTLTP-SJORKVTESA-N 481.565 3.063 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 408589443 FQOTVPXCPNSMDM-ZDUSSCGKSA-N 456.948 3.452 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 408595795 USQYIVLFBHCLFQ-QGZVFWFLSA-N 496.004 3.237 0 40 JGAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408652922 PFDHJLKPHUMHLE-KLDKWKSESA-N 464.905 3.396 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408664298 ZHXHMNLQBBSWOI-LJQANCHMSA-N 452.507 3.343 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408665286 OULLGSJKEMMPJR-AHRSYUTCSA-N 462.502 3.333 0 40 JGAB Cc1cnn(CCOc2cccc(CN3CCOC[C@@](O)(COc4ccc(F)cc4)C3)c2)c1 585281303 YTAMINPIOVGDGJ-RUZDIDTESA-N 455.530 3.052 0 40 JGAB COc1ccc(C)cc1CC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555577 BWWFRZSSMBPCRZ-MHZLTWQESA-N 466.578 3.065 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 686672 LJWXKFIYDFSRME-UHFFFAOYSA-N 473.986 3.375 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1OC 687453 HXKQRLSFIPFUHM-UHFFFAOYSA-N 483.594 3.418 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 880038 FCAVDWHQABBXRS-UHFFFAOYSA-N 480.634 3.136 0 40 JGAB COCCCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccccc1Cl 8852609 MXBJGRBNNBOWFN-UHFFFAOYSA-N 451.980 3.496 0 40 JGAB COC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)nc1C 9142370 UHQDHZBCGXXKRW-UHFFFAOYSA-N 458.359 3.444 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 9336845 YBWFINXSEXDXOF-UHFFFAOYSA-N 476.562 3.312 0 40 JGAB CCCCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OC)cc3)ccc2=O)cc1 9844518 JJGHLKGLJMJEHD-UHFFFAOYSA-N 457.552 3.076 0 40 JGAB O=C(COc1ccc2oc3c(c2c1)CCCC3)N(Cc1cccnc1)[C@@H]1CCS(=O)(=O)C1 9910147 WHZZVEVZLACIAD-GOSISDBHSA-N 454.548 3.301 0 40 JGAB CCn1c(CN2CCSc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9952561 GMLLISWCTVDQNQ-UHFFFAOYSA-N 458.609 3.189 0 40 JGAB O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1ccc2c(c1)OCCO2 10186722 KKYYKVVELSQJNM-UHFFFAOYSA-N 464.547 3.067 0 40 JGAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186851 SIOCVJNRWXVFGF-UHFFFAOYSA-N 452.945 3.491 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCC1(c2ccccc2)CCC1 10221508 ICJKRFBXUDIKNO-UHFFFAOYSA-N 451.386 3.356 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc21 10449292 XDHGSRYHVRPMHL-UHFFFAOYSA-N 468.506 3.382 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c1C 11063873 LRULRVKVJCNMND-UHFFFAOYSA-N 471.535 3.264 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2C(N)=O)C1 11116943 QAVBLRJBLDOJCI-CYBMUJFWSA-N 479.599 3.150 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)Nc3ccc(C)cc3C)n2c1 11181839 ZJQFUTXXTZTRTJ-MRXNPFEDSA-N 461.613 3.496 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1 11903917 IGMPEGLHEOSPDU-HXUWFJFHSA-N 468.556 3.066 0 40 JGAB CN(C)CCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccc(Br)cc2s1 12342335 AAFPRWMALUXYSV-UHFFFAOYSA-N 482.425 3.427 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 12521077 DNJSZVWEOFBEKM-UHFFFAOYSA-N 483.546 3.215 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 12542764 TWIOTPHCMLSYFO-VSSUEKAESA-N 476.639 3.482 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12568986 YVXVGRJQFLNNOM-LJQANCHMSA-N 451.976 3.284 0 40 JGAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)cc1 12798784 KQBIBFRAMUQXPP-JOCHJYFZSA-N 473.639 3.142 0 40 JGAB O=C(NC1CCCC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 12881998 LFBSJFCRKNNMIW-UHFFFAOYSA-N 495.237 3.170 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H](C)C(=O)N1CCCCCC1 12903153 NHGYBEKRCZKISH-QGZVFWFLSA-N 464.518 3.439 0 40 JGAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccccc1F 13037124 VBWBKFNFUVXCEA-UHFFFAOYSA-N 465.510 3.134 0 40 JGAB CCOc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1OC 13134563 SASZWYMOAQTSMN-UHFFFAOYSA-N 464.559 3.292 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 13501520 BUSHEDWFXIVMEX-DEOSSOPVSA-N 482.512 3.065 0 40 JGAB 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CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19529636 ZHZSLMADHRXPPU-TVQWTUMOSA-N 486.524 3.093 0 40 JGAB CCOc1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(OCC)cc3)CC2)cc1 19881285 QJIXYSCJBKNWCE-UHFFFAOYSA-N 468.598 3.459 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1 20011119 GBZBAJNQIDTBFQ-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 21475663 CVKGZCVZEBQDHB-UHFFFAOYSA-N 494.013 3.057 0 40 JGAB CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12 22998251 OQMDVMDDLVHBFU-UHFFFAOYSA-N 489.619 3.078 0 40 JGAB CCOc1cc2c(cc1C[S@](=O)CC(=O)N1CCN(c3ccc(F)cc3)CC1)O[C@H](C)C2 24830352 HYCKZZPOOWNISO-HYJWCJBQSA-N 460.571 3.145 0 40 JGAB COc1cc(CN/C(C)=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC 25179015 TWMPZQQGOGOHTR-LDADJPATSA-N 459.886 3.012 0 40 JGAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CCN(c2nc3ccccc3o2)CC1 25189223 BMHMKNHMCPLIJC-UHFFFAOYSA-N 464.522 3.306 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 26114257 LLLSFRNPIBBWJH-UHFFFAOYSA-N 471.560 3.274 0 40 JGAB NS(=O)(=O)c1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 27071771 JTRIZMCWAIERNV-UHFFFAOYSA-N 453.545 3.204 0 40 JGAB C[C@H](OC(=O)[C@H](C)n1c(=O)oc2ccccc21)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 32899844 VJZOMNDFXJCHDE-RYUDHWBXSA-N 477.395 3.091 0 40 JGAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12 33292068 SWHBSFWEHKPCPH-HNNXBMFYSA-N 496.568 3.219 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325559 YCMFQUPURGVPHF-HSZRJFAPSA-N 478.618 3.176 0 40 JGAB COc1cccc(N2CCN([C@H](C(=O)O)c3cn(CCC(=O)O)c4ccc(OC)cc34)CC2)c1 36367196 MUVQHKNEBWKXGC-DEOSSOPVSA-N 467.522 3.081 0 40 JGAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)NC(=O)NC2CCCC2)CC1 36396378 BQAHYRZRXQQLEY-OAHLLOKOSA-N 494.518 3.202 0 40 JGAB Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccco3)C2)n1 40146995 DHCOSOWVFGGASU-FCHUYYIVSA-N 472.545 3.427 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC 44900346 RKQVMEONVWPTCV-INIZCTEOSA-N 464.559 3.262 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 57315763 LJAAMMZDDCIVBN-UHFFFAOYSA-N 491.411 3.114 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418403 ZMKSUYXDGJOTCE-AFHVAHMMSA-N 498.988 3.469 0 40 JGAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(Br)cc(F)cc2Br)C1 62580928 AXDVXXMXUOJCSY-VIFPVBQESA-N 473.158 3.315 0 40 JGAB COc1ccc(-c2cc3nn(CC(=O)Nc4cccc(Br)c4)c(=O)n3c(C)n2)cc1 67226570 UHGYLBBYNPEOAM-UHFFFAOYSA-N 468.311 3.276 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c1 67236543 KTGKBIUGFHJLRK-UHFFFAOYSA-N 451.508 3.364 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)N3CCc4nc(NC(=O)c5cccs5)sc4C3)CC2=O)c1 70638630 CORCRBYTUWHKDX-AWEZNQCLSA-N 482.587 3.403 0 40 JGAB COc1ccc2cc([C@@H]3SCC(=O)Nc4c3c(O)nn4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 96230721 YOCXYVVSINXPIX-DJJJIMSYSA-N 470.551 3.344 0 40 JGAB 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CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260935327 IDIFPKLOZHZCGI-UXHICEINSA-N 489.638 3.102 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCCCCC1 408693560 ZZSLQKPOEURETB-UHFFFAOYSA-N 475.586 3.361 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 409023064 HBAKMEUCNWMNBR-UHFFFAOYSA-N 458.321 3.313 0 40 JGAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409146687 VCOGCNNSWYFGQR-STZFKDTASA-N 480.546 3.157 0 40 JGAB O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)C1 575423076 NUYOVNJAYYYNOG-FCHUYYIVSA-N 464.609 3.105 0 40 JGAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1ccccn1)CC2 643581496 HXEPZUHTWGRULC-GGAORHGYSA-N 458.647 3.290 0 40 JGAB O=C(c1ccccc1CN1CCCCC1)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 2037846200 VDADVSUIOIURGR-MUUNZHRXSA-N 462.638 3.072 0 40 JGAB COc1ccc(-c2coc3cc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC)ccc3c2=O)cc1OC 2060999971 HDZUBWCVYOZQMV-KBPBESRZSA-N 456.447 3.349 0 40 JGAB COc1cc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c2ccc(Cl)cc2)ccc1O 1462420 KIGMTLACFXGEBR-UHFFFAOYSA-N 486.933 3.432 0 40 JGAB COc1cc2c(cc1OC)-c1cc(NCc3cc(OC)c(OC)c(OC)c3)nc(=O)n1CC2 2110805 SAQIKLHJKHWDDB-UHFFFAOYSA-N 453.495 3.122 0 40 JGAB biogenic COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCc5ccccc5)cc4)sc3nc2=O)cc1 2256286 MPIXFKKOHXDOOH-JLPGSUDCSA-N 483.549 3.237 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1 2631739 GHJGJKMTHQVRQV-UHFFFAOYSA-N 466.559 3.418 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1F 3237150 ALVNSANPKJTLTL-UHFFFAOYSA-N 487.347 3.414 0 40 JGAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCc3ccccc32)ccc1Cl 3372971 YDDFHZUNNMMODE-UHFFFAOYSA-N 450.944 3.163 0 40 JGAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)cc1 6134388 YUMXRJSHVKOGMX-KRWDZBQOSA-N 475.615 3.057 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C(C)(C)C 6501337 MPDDVFLOFATGEP-LJQANCHMSA-N 486.617 3.212 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ccccc2O)CC1 8710372 RVIPADSVKFZXOQ-FQEVSTJZSA-N 497.596 3.410 0 40 JGAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)[nH]n2)c1 8845576 OYFKULGVPMMJIS-IRXDYDNUSA-N 484.578 3.449 0 40 JGAB CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C(C)=O)c(C)c1 8870422 RYOBXYRPUKTANX-UHFFFAOYSA-N 480.498 3.322 0 40 JGAB COC[C@@H](C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 8937513 KLEUZRCCFDYPOF-CQSZACIVSA-N 462.428 3.261 0 40 JGAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 8965578 FWIONXCMPCHKAM-KDYSTLNUSA-N 469.497 3.383 0 40 JGAB C[C@@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 9292574 PECDYXSRPVFRNE-OAHLLOKOSA-N 480.366 3.495 0 40 JGAB CCn1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C)Cc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 9341581 LESGRKKCYHRCKF-CVEARBPZSA-N 488.544 3.097 0 40 JGAB COc1ccc(CCn2c(SCC(=O)Nc3ccccc3F)nc3nccnc3c2=O)cc1OC 9405293 OLIYWKXNZJWOPR-UHFFFAOYSA-N 495.536 3.316 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)cc1 9541151 JDEDYFAAGQVDRM-UHFFFAOYSA-N 481.513 3.096 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(Br)c1 9663517 PJNUOARTKUVVTE-UHFFFAOYSA-N 481.368 3.419 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)C1 9725312 WNYSERHPWJIIKI-IAGOWNOFSA-N 455.580 3.498 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)N2CCN(Cc3ccc(Br)s3)CC2)C[C@H](C)O1 10497245 SDBUBZMFBUXFBA-HOTGVXAUSA-N 473.481 3.226 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)s1)C1CC1 12680334 DYCVKVGADNUZRT-UHFFFAOYSA-N 465.626 3.214 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)CC2 12770558 FUHWFLIIIGKDHD-OAQYLSRUSA-N 471.560 3.271 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c1)CC2 12849935 NDCUTBUJCDMGLP-KRWDZBQOSA-N 488.606 3.474 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc(-c2ccccc2)cs1 12905466 LQNPUHXLEPRPRE-AWEZNQCLSA-N 459.549 3.277 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 13608060 OUSJOHQYWJZDRU-UHFFFAOYSA-N 494.617 3.054 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 13677678 WSCOKORXMQTLKX-QZTJIDSGSA-N 473.595 3.263 0 40 JGAB CCCCN(C(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 15586380 BCZXPOAZJBETEC-HXUWFJFHSA-N 467.570 3.016 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1 15950029 QZLXQJZXPRCLBM-UHFFFAOYSA-N 498.432 3.285 0 40 JGAB COC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15987067 YZXXCQWQXHDUDG-WJFTUGDTSA-N 453.292 3.138 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 16320912 AXOQXUDELIBGKS-UHFFFAOYSA-N 498.371 3.251 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 16347195 AWNZQEFDLUVHEB-UHFFFAOYSA-N 478.014 3.161 0 40 JGAB COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 16742437 AVPAZRSIWOQPKA-QHCPKHFHSA-N 476.529 3.074 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4sc(C)nc4c3)cc2)CC1 16837268 AMPPRUBDDMDPTC-UHFFFAOYSA-N 488.591 3.320 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 19592433 WBQSTAIPJKTBOG-YGWSKSRPSA-N 490.537 3.038 0 40 JGAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 19852455 NACGGGGZDISBSB-UHFFFAOYSA-N 458.613 3.293 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1)N1CCN(c2ccc(F)cc2)CC1 19859808 FEHRJVIYTAKVFK-SFHVURJKSA-N 480.005 3.370 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N1CCc2ccccc21 21555110 UURSCRDSNZIXLK-LJQANCHMSA-N 478.618 3.189 0 40 JGAB COc1cc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)c(OC)cc1Cl 22251424 ZFASVUDYGBDJOL-UHFFFAOYSA-N 458.920 3.023 0 40 JGAB CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 22621189 XYDZTIUYUVMQSH-UHFFFAOYSA-N 452.492 3.308 0 40 JGAB COc1ccc(-c2nc(CC(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)cs2)cc1OC 25558985 JUNOEZDSXDZDCR-UHFFFAOYSA-N 481.574 3.159 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113768 SDKWFBXCZGDXCL-QFIPXVFZSA-N 486.933 3.341 0 40 JGAB Cc1c(NC(=O)c2cnc3n(c2=O)CCS3)cccc1C(=O)N1CCc2sccc2C1 27916392 FPLQKLRMGQGWDM-UHFFFAOYSA-N 452.561 3.170 0 40 JGAB CCOC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32093446 FOFFMBGYMDOTNU-NRFANRHFSA-N 450.495 3.320 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1Cl 35374186 FXPPKBSBCITZEG-UHFFFAOYSA-N 487.894 3.307 0 40 JGAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 35400076 FMOVWSBXSCBPLH-QHCPKHFHSA-N 498.605 3.376 0 40 JGAB CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)NC3CCCCC3)O2)no1 96268985 IFCLNVGWWYNZIN-ZKMPZPQNSA-N 470.614 3.390 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 103460718 PUMDALWCAGVJMJ-VFMKGFAKSA-N 477.948 3.343 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 142253177 CZZOZLCGKXYQNM-JOCHJYFZSA-N 487.556 3.060 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223528755 KPPZOBQUHRYOCS-NRFANRHFSA-N 473.639 3.137 0 40 JGAB Cc1cc(N(CC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)ccc1Br 223868235 BMRYFJGBYTYQRK-UHFFFAOYSA-N 475.792 3.372 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224679144 PKMPPPDQUZMSDW-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225001508 PLGVBVCVOXDNRJ-HXUWFJFHSA-N 451.976 3.360 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225066826 DQOKFDGDDWTMTP-RTBURBONSA-N 477.602 3.232 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3-n3ccnc3C)C2)cc1 225521250 CHKAXSHWBRHBDM-NRFANRHFSA-N 452.580 3.206 0 40 JGAB C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012324 RDXNIHXJMKUILD-IRXDYDNUSA-N 484.626 3.011 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408670383 ZXKORLMFDNAULK-UHFFFAOYSA-N 452.385 3.393 0 40 JGAB NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409002225 MKQRLJWHAUVFEQ-OAHLLOKOSA-N 454.708 3.211 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1ccccc1 409340842 BHJBOFJWJNMOKH-OAHLLOKOSA-N 467.551 3.306 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1 8692934 LTUYHQRQAQGAKI-UHFFFAOYSA-N 492.594 3.467 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918814 DZEGYHJJJBOSJK-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)nc(O)n(CCc2ccc(OC)c(OC)c2)c1=O 8971399 XPKTVUCYAJWAFX-DEOSSOPVSA-N 490.560 3.363 0 40 JGAB biogenic COc1ccc(OC)c(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)c1 9191047 DWGIIHSYYFFZIT-IBGZPJMESA-N 465.550 3.242 0 40 JGAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1cccc(F)c1 9336531 MFEBZFBUOZTBMC-UHFFFAOYSA-N 492.550 3.440 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)C1=O 9515234 HZURYZWKTVYODQ-MHZLTWQESA-N 470.529 3.058 0 40 JGAB O=C(CN1CCSC1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 9727639 LAXFMIWBNBJCLZ-UHFFFAOYSA-N 473.620 3.437 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9744347 OANLEEXZRMPHSE-HXUWFJFHSA-N 461.559 3.076 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2Cl)cc1 9745731 QPDRHSXYOYISOF-INIZCTEOSA-N 479.986 3.037 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN(CC)CC)c3c2CCCC3)cc1 9747058 NPZKLKHQUHMQIN-UHFFFAOYSA-N 486.638 3.371 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 9796561 GQDMJPZXDBKFKD-UHFFFAOYSA-N 480.908 3.026 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccc(Cl)cc1)c1ccccc12 9925757 KPACDALJONBXAU-QFIPXVFZSA-N 472.954 3.311 0 40 JGAB CCN(CC)CCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n(C)c3nc12 10233666 GWPIPBGJHRALFI-UHFFFAOYSA-N 491.423 3.463 0 40 JGAB O=S(=O)(c1ccc(Cl)c(-c2nn3c(-c4ccccc4)nnc3s2)c1)N1CCOCC1 12274130 REEGLYCFKPCDNI-UHFFFAOYSA-N 461.956 3.194 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(Cl)ccc1Cl 12545677 HQIDLMSJSTWEAV-LJQANCHMSA-N 450.322 3.058 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N(C)C)cc1 12807427 ILNZIFVKVLGSGB-LEWJYISDSA-N 468.019 3.071 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1 12906547 UTROIRZHOWFCMZ-NRFANRHFSA-N 458.580 3.042 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cc1 12921033 PGXGXEKPAWAPLS-UHFFFAOYSA-N 487.512 3.211 0 40 JGAB COc1ccc(NC(=O)c2cccc3c4c([nH]c23)CCCC4)cc1S(=O)(=O)N1CCOCC1 13017670 ODEWFOJAUHWKDR-UHFFFAOYSA-N 469.563 3.329 0 40 JGAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13029661 ADSMXGNGACGTDI-SANMLTNESA-N 493.608 3.495 0 40 JGAB COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1Br 13039364 WDUKSVJYKAOAHQ-MOPGFXCFSA-N 469.339 3.382 0 40 JGAB COc1ccc(C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(OC)c1 13149688 LKLNPTSURUZIBW-ZDUSSCGKSA-N 489.468 3.206 0 40 JGAB CC1(C)Cc2c(sc3c2c2nc(-c4ccncc4)nn2c(=O)n3CC(=O)N2CCCCC2)CO1 13693342 RZBKRCVBNXSIGN-UHFFFAOYSA-N 478.578 3.032 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](C)(c3cccc4ccccc34)C1=O)CC2 14076752 FVEJIBKOHGIMRT-MHZLTWQESA-N 473.529 3.209 0 40 JGAB CC(C)OCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O 15089842 MTQBAZMDVWVKJP-UHFFFAOYSA-N 454.552 3.041 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 15162363 VDBUZZSIUMTOSQ-UHFFFAOYSA-N 463.865 3.036 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccccc1Br 16084477 VVEYOQGHINGIIP-INIZCTEOSA-N 484.368 3.318 0 40 JGAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)ccn3n2)cc1 16841992 SFFHPCDSNLSWOH-UHFFFAOYSA-N 459.462 3.287 0 40 JGAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(Cl)cc2)c1 17026647 TXLAVXDTTHZJNH-UHFFFAOYSA-N 496.980 3.236 0 40 JGAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1ccc2c(c1)OCO2 17177491 VUNAXWTYIMKYFI-OAHLLOKOSA-N 463.581 3.494 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)NC1CCCC1 19358580 MCFZWTRJXZXEPL-IBGZPJMESA-N 488.679 3.128 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 19930229 KBBBUQYRGNHURQ-UHFFFAOYSA-N 454.932 3.175 0 40 JGAB CC(C)[C@H](C)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 22202618 HMECWXORPZVALO-ZDUSSCGKSA-N 455.964 3.139 0 40 JGAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22342192 MHTYYVAKTSTUTG-GFCCVEGCSA-N 479.407 3.040 0 40 JGAB CCc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(C(N)=O)CC2)cc1 22574116 HDDKWHCJNJRXCF-UHFFFAOYSA-N 453.564 3.340 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C 22714926 NETGAKUFTPPERI-LJJBLSSYSA-N 478.570 3.291 0 40 JGAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCN3CCOCC3)C[C@@H](c3ccccc3)N12 22927034 QJPNQPNLLUGKGU-VPIUVCPKSA-N 488.632 3.434 0 40 JGAB biogenic,in-vitro COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2n[n+](C)cs2)cc1OC 23103975 MOEWSROPAOGQGJ-SFHVURJKSA-N 470.914 3.494 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 23817627 XJYMJMGKIXRAKX-QFIPXVFZSA-N 455.986 3.341 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 23864837 SHUGXDBGTUYWMA-DKGRHVEHSA-N 497.661 3.197 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC 24613385 CHMSADKHXZTQCF-UHFFFAOYSA-N 499.004 3.397 0 40 JGAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115396 WDNAXIIBURJSFC-UHFFFAOYSA-N 491.635 3.212 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc([C@H]3COc4ccccc4O3)n1C)CC2 27186712 AMKYYQNLVSMKEM-OAQYLSRUSA-N 482.562 3.022 0 40 JGAB COC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cccc(Br)c3)C2=O)cc1 27233155 WZQKRFGPUZJEGP-MRXNPFEDSA-N 477.336 3.240 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31634141 ULADTXHWJKFSQA-VWLOTQADSA-N 476.558 3.285 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1csc(-c2ccc(OC)cc2)n1 32747525 LJAQJHJGYCQNKV-UHFFFAOYSA-N 450.520 3.344 0 40 JGAB C[C@@H](OC(=O)[C@@H](C)Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 32910041 DYERTLRUMZYKRO-QZTJIDSGSA-N 460.552 3.199 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 33937144 ICMADWDCQWNIEG-WPFOTENUSA-N 496.612 3.225 0 40 JGAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(S(=O)(=O)CCOc4ccccc4)C3)cc2n1 57774781 NZUAHPDRORAQEU-OAHLLOKOSA-N 454.474 3.255 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c(OC)c1 67218660 SPVVOYUWKLQTLT-UHFFFAOYSA-N 471.560 3.185 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67286576 AFXRHCUHKNHAOJ-XMMPIXPASA-N 454.615 3.370 0 40 JGAB CC(=O)Nc1ccc(CNC2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)cc1 67898460 UKWZFPHKNPUPQQ-UHFFFAOYSA-N 475.593 3.057 0 40 JGAB biogenic,in-vitro Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c(C(F)(F)F)o1 96113320 XMXHJACDRVWJLF-QZTJIDSGSA-N 494.514 3.407 0 40 JGAB biogenic,in-vitro COc1cc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3COc4ccccc4C3)C2=O)cc(OC)c1OC 96920840 UKWJIXPVHKCNTR-RHLNUJDMSA-N 498.557 3.116 0 40 JGAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1 113560211 UUSZVRRYTIUTOI-ROJDOSBLSA-N 475.320 3.453 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc2c(c1)OCCO2 222697781 USEIPQNRIUQYPK-LJQANCHMSA-N 472.607 3.310 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NC(C)(C)C)s2)c1 222718777 PVVRUDHYMAYYRB-UHFFFAOYSA-N 473.580 3.428 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CCN1CCOCC1 223126081 KLLCCUONYHZABW-IRXDYDNUSA-N 453.431 3.210 0 40 JGAB C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCC2 223239935 YCLLWQJSMSCANM-KRWDZBQOSA-N 458.580 3.370 0 40 JGAB Cc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1N1CCCC1=O 223606758 LOMSGMOLSAPFIU-UHFFFAOYSA-N 457.537 3.026 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 224729540 BNVQLRJNNLAMDV-ZDUSSCGKSA-N 471.373 3.110 0 40 JGAB C[C@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224947405 VDIWZFVKDRQEGL-SNVBAGLBSA-N 480.274 3.363 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21 225127310 GYIACZRFOZFYQL-UHFFFAOYSA-N 463.556 3.261 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1 225675218 OLXMEGYHHLMYQZ-MRXNPFEDSA-N 454.643 3.263 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 225688330 PPFHXCGQOXPJCC-NRFANRHFSA-N 473.639 3.054 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1 226077065 BOMWOQPCTCULBB-OAQYLSRUSA-N 469.607 3.199 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 229939007 STBASNCJHGGJBO-DVAKJLRASA-N 492.478 3.275 0 40 JGAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239306234 GPHWYVMRAPZQDS-BJUYOFJASA-N 540.597 3.142 0 40 JGAB O=C(C[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257260247 LBZMYPPMKDQEHR-CYFREDJKSA-N 465.525 3.466 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O 408602921 DEKRDKFIIUCDBL-UHFFFAOYSA-N 486.981 3.378 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408653089 HVOPFEZVSGPJCA-IBGZPJMESA-N 465.550 3.276 0 40 JGAB COc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 408656553 FJXXCUIXVYENBX-OAQYLSRUSA-N 458.470 3.084 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 409019870 ZRICHUFJYSSGDU-IMEWXKHHSA-N 498.988 3.469 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(N)=O)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409029215 ZYEDHOBKMCXPNM-MRXNPFEDSA-N 453.520 3.371 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(F)cc1 409055072 BZYYUWMKGBZVML-UHFFFAOYSA-N 471.558 3.480 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 409061869 JLDXBZLHDWCLJQ-MAANWLFQSA-O 462.501 3.167 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c1 409212326 PWWPNIZILUPTPZ-XSFVSMFZSA-N 453.520 3.207 0 40 JGAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O 409249437 JCIGVBVELGCDEB-KPKJPENVSA-N 476.121 3.066 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1cccn1 585278911 AXCCKWWSXVGRAZ-AREMUKBSSA-N 485.556 3.142 0 40 JGAB O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C1 604381834 QWBRQKOZRLDAMZ-HXUWFJFHSA-N 476.499 3.388 0 40 JGAB biogenic,in-vitro O=C(Nc1cccc(Cn2cncn2)c1)[C@H]1CCC[C@H](C(=O)Nc2cccc(Cn3cncn3)c2)C1 620696110 VUHGRVWODVXHQW-VXKWHMMOSA-N 484.564 3.350 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccccc3F)CCO2)C1=O 643556427 MFBQXPXWMYYFQD-AREMUKBSSA-N 454.542 3.230 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCC[C@H](CO)C2)OCCCCCN1 643576194 SMAANJLNMJFBLB-QHCPKHFHSA-N 479.621 3.212 0 40 JGAB Cc1cnn(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)c1 643582255 PPFNLYVEPRRGMJ-DNQXCXABSA-N 468.598 3.293 0 40 JGAB Cc1ccc(S(=O)(=O)NN[C@@H]2Oc3cc4c(cc3[C@@H](c3ccccc3O)[C@@H]2C)OCO4)cc1 1642707 PLWJNYSOUXYBJD-FOMAEQEMSA-N 468.531 3.399 0 40 JGAB COc1ccc2c(C)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c(=O)oc2c1OC 2114410 BZEYYSIVKQTBRA-QGZVFWFLSA-N 459.882 3.127 0 40 JGAB biogenic COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1 3329950 PACSBKTXGZAZFU-UHFFFAOYSA-N 460.552 3.080 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 3332075 CLZDWSYZOALLKP-GFCCVEGCSA-N 452.558 3.275 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1C 3481288 UFLBCTLYIWRZPB-LJQANCHMSA-N 450.944 3.292 0 40 JGAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3cccs3)ccc(=O)n1C2 5392800 DPOILEXXXHFAKQ-JKSUJKDBSA-N 476.624 3.172 0 40 JGAB biogenic,in-vitro Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nnc1N1CCOCC1 8720306 UQANGDFOPFTSQQ-QGZVFWFLSA-N 481.578 3.303 0 40 JGAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c(=O)c12 8861832 DMMUJIFCWUPTIM-UHFFFAOYSA-N 482.587 3.322 0 40 JGAB CCc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc12 8879859 LJFZGVSQALSNRY-CABCVRRESA-N 499.361 3.304 0 40 JGAB biogenic O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9058062 RNWOHVLQFKJVNO-UHFFFAOYSA-N 494.548 3.199 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9190957 CKAVVMPICDJXGW-IBGZPJMESA-N 473.570 3.030 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1 9217421 JHAPJFSUPARYIK-QHCPKHFHSA-N 498.601 3.425 0 40 JGAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9255507 IQSQELLSZDMKFW-RBUKOAKNSA-N 471.604 3.409 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O 9283925 GUHUPVDCUXVIOA-CQSZACIVSA-N 457.442 3.291 0 40 JGAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)cc1 9302431 VUBOFAMVUWOPFE-UHFFFAOYSA-N 469.611 3.182 0 40 JGAB CCN(C(=O)COC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 9440645 BLTYDDLVDLARFW-IBGZPJMESA-N 485.027 3.336 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 9441559 ACLBLIRFDQYRPY-UHFFFAOYSA-N 482.514 3.329 0 40 JGAB CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N(CC)CC)c2ccccc12 9519577 FSRQFUYHCDHEFA-UHFFFAOYSA-N 471.579 3.321 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)nc(OC)n1 9635857 TYOJGONQMILWQM-UHFFFAOYSA-N 463.516 3.243 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 9662781 LBEKNGXKBFAWEC-UHFFFAOYSA-N 465.940 3.041 0 40 JGAB CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2 9747448 ZPYMILVJLPJQFN-UHFFFAOYSA-N 470.517 3.313 0 40 JGAB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1ccc(Cl)c(Cl)c1 10040390 SUQZORNIPXTENP-UHFFFAOYSA-N 474.138 3.345 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 12641120 HDJJVNPQKGVTIK-MRXNPFEDSA-N 475.567 3.428 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(C)c1 13031402 JQQDAZMKPZEONS-UHFFFAOYSA-N 471.501 3.147 0 40 JGAB CCOc1ccccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 13149531 GXMUOBBOHDOWPH-UHFFFAOYSA-N 460.552 3.364 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508305 LBMPGQIPAZHWKQ-RUZDIDTESA-N 475.524 3.416 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(c2nc3ccccc3o2)CC1 14281754 XVHJCQYFHPCLFL-JOCHJYFZSA-N 452.530 3.373 0 40 JGAB Cc1ccc(C(=O)Nc2cccc(C=C(C(=O)NC[C@@H]3CCCO3)C(=O)NC[C@@H]3CCCO3)c2)cc1 16694847 HLIICFDFBKSCPT-ZEQRLZLVSA-N 491.588 3.221 0 40 JGAB Cc1cccc(NC(=O)COC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1 16845827 JBVSXFRPFSVJFN-QFIPXVFZSA-N 451.504 3.193 0 40 JGAB COC(=O)c1cc(CNC(=O)c2cc(C)c(C)c(S(=O)(=O)N3CCC(C)CC3)c2)ccc1OC 18069512 LFVOTCPMAWWWAK-UHFFFAOYSA-N 488.606 3.449 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1 19795874 HLXKEZYHTSIKIG-XMMPIXPASA-N 479.577 3.041 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 20005593 NBIXIWWXAIRDML-QFIPXVFZSA-N 482.558 3.435 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 20453271 ZHWZPZWCUUNBPE-NRFANRHFSA-N 458.580 3.395 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCCC3)[C@H](O)[C@@H]12 20467225 BQNVAYZLOKIVKA-NFIYDPBHSA-N 456.631 3.483 0 40 JGAB biogenic,in-vitro Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)n1C 21728504 OISKGEMOZUEDRW-UHFFFAOYSA-N 454.596 3.049 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606731 IQVJLMQKZHVQOC-QGZVFWFLSA-N 461.609 3.414 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613124 ULGZZAOWOCFHMC-UHFFFAOYSA-N 475.586 3.488 0 40 JGAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2nc(C3CC3)no2)CC1 24992489 WDLHVTZJGAQBML-UHFFFAOYSA-N 450.870 3.126 0 40 JGAB O=C(NCCN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110314 ATWDMTIDEMCSEK-QGZVFWFLSA-N 462.443 3.137 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OCc5ccccc5)cc4)sc3nc2=O)cc1 27021349 MPIXFKKOHXDOOH-LFVJCYFKSA-N 483.549 3.237 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(O)c2C1 33331790 VYCKLFPMXSAPDM-UHFFFAOYSA-N 494.573 3.251 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(OC)c(Cl)c1 35374022 WWSNTSGECYNBHU-UHFFFAOYSA-N 481.940 3.037 0 40 JGAB CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 43068603 IXVMHGVQKLDRKH-YQCKYAOPSA-N 480.686 3.390 0 40 JGAB in-man Cc1ccc(Cn2nc3n(CCC(=O)NC4CCCCC4)c(=O)c4ccccc4n3c2=O)cc1 48988740 ONIPWMDFDRKLQZ-UHFFFAOYSA-N 459.550 3.007 0 40 JGAB Cc1ccc(NS(=O)(=O)[C@H]2CCCC[C@H]2O)cc1S(=O)(=O)Nc1ccccc1Cl 58330778 DPEHCPJKJWMOHR-MSOLQXFVSA-N 458.989 3.494 0 40 JGAB COc1ccccc1N1CCN(Cc2coc(=O)c(CN3CCc4ccccc4C3)c2O)CC1 79488944 LMKIULUPKSVEKI-UHFFFAOYSA-N 461.562 3.235 0 40 JGAB COc1ccc([C@H]2[C@@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CSc2nncs2)cc1 89439006 PPMGHUITAVXMEY-SFTDATJTSA-N 465.560 3.469 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1Cl 101355666 WLKRXZPXLZNFIR-SOLBZPMBSA-N 462.930 3.196 0 40 JGAB aggregator O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CCN(c2ccccn2)CC1 101373202 BWQUQSSJYSRCHZ-UHFFFAOYSA-N 496.011 3.038 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(S(=O)(=O)c3ccc(C)c(C)c3)C[C@H]2C)cc1C 102646684 LUFBEPROSGUGEW-WOJBJXKFSA-N 450.626 3.392 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223100938 YVCPAYLHADJTPF-NRFANRHFSA-N 477.602 3.234 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)s1)c1ccccc1Cl 223113883 PZRIECNPVPVKJZ-UHFFFAOYSA-N 493.010 3.471 0 40 JGAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc21 223895950 ISBNRRJYGYOSGL-CYBMUJFWSA-N 454.595 3.087 0 40 JGAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224368852 WRHZBGMHOORXKL-UHFFFAOYSA-N 495.439 3.324 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225038570 QLMZPBHEWAQLGW-NSHDSACASA-N 469.972 3.055 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225262925 NHNILTPCUCDSPD-JOCHJYFZSA-N 491.629 3.488 0 40 JGAB Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1 257290809 QEKGFQZCXXYTHX-XMMPIXPASA-N 474.989 3.102 0 40 JGAB CN1CCN(C(=O)c2ccccc2CN2CCOCC2)C[C@H](Cc2cccc3cccnc23)C1 257320860 VYXBGLNSVDODQT-JOCHJYFZSA-N 458.606 3.314 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260918208 SOFYYTRPAAEYNA-FPOVZHCZSA-N 473.639 3.401 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Br)c1OCC(=O)O 409241165 JEJDDLDAHXMXDL-NTEUORMPSA-N 474.329 3.384 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1cc(C)cn1 585281977 WEUZNVDSYQZMGW-MHZLTWQESA-N 499.583 3.369 0 40 JGAB O=C(CCSCc1nc(O)c2c3c(sc2n1)CCCC3)NCc1nnnn1-c1ccccc1 609331557 XJHHIVBTHYCJHP-UHFFFAOYSA-N 481.607 3.191 0 40 JGAB C[C@@H](NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)C(=O)O 643579552 ACRHCCLQRDWNLQ-HXUWFJFHSA-N 489.572 3.287 0 40 JGAB COc1ccc([C@H](CC(=O)NCc2nccc(OC)c2OC)c2cc3c(cc2O)OCO3)cc1 1547139414 PPXWEDWACFWQFR-KRWDZBQOSA-N 466.490 3.380 0 40 JGAB biogenic O=C(C1CCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1 1324984 WAFPHCAXYJJGIV-UHFFFAOYSA-N 461.353 3.376 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)n1Cc1ccc2c(c1)OCO2 3449061 PXQVAYICWLDXEK-UHFFFAOYSA-N 498.557 3.172 0 40 JGAB CCC[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6501219 LUIRGXGIJQNFJL-KRWDZBQOSA-N 469.542 3.095 0 40 JGAB CC[C@@H](CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 8727698 JXCNVEMWHVPJRT-SFHVURJKSA-N 476.570 3.080 0 40 JGAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)n2)cc1C 9350100 QLRASJYDZLWTTP-LJQANCHMSA-N 498.630 3.261 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9426584 KOSMBTQABQQQIQ-LJQANCHMSA-N 487.597 3.466 0 40 JGAB Cc1ccc2nc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C)C4=O)cc(=O)n2c1 9487211 NHJHULGIQZGCAJ-UHFFFAOYSA-N 453.454 3.469 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2)c(=O)n(-c2ccccc2)n1C 9495536 JRAUFQWKSNQRGY-SFTDATJTSA-N 474.517 3.342 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(-c4ccccc4)no3)c2)C[C@@H](C)O1 9639479 PQNDJMKIMCOIBS-IAGOWNOFSA-N 456.520 3.497 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl 9664494 DGWNYFWUWRIRDP-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1S(=O)(=O)NC1CCCC1 9782642 QDYGVLSDWZMQFX-LJQANCHMSA-N 461.584 3.076 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)cc1Cl 9938515 WIAQKRGPMJGOFJ-UHFFFAOYSA-N 465.297 3.075 0 40 JGAB COc1ccc(N[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 9944349 XUIRIHCBOUDCJN-CQSZACIVSA-N 487.500 3.174 0 40 JGAB CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1 10102059 VQKVSUMIJBDOBF-UHFFFAOYSA-N 463.513 3.415 0 40 JGAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)cc1 10105056 MGPXVUHUHIETBS-KRWDZBQOSA-N 457.534 3.130 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 11691766 PVCKRXDGCPPNLP-HLIPFELVSA-N 454.470 3.215 0 40 JGAB Cc1c(C)c2ccc(OCC(=O)NCCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O 11867028 BFHXQUSBMKFWAJ-HRFSGMKKSA-N 484.593 3.147 0 40 JGAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 11906062 SKCPESXABDCBKO-UHFFFAOYSA-N 470.572 3.457 0 40 JGAB CCN1CCN(C(=O)[C@H](C)Sc2nnc3n(-c4ccc(C)cc4C)c(=O)c4ccccc4n23)CC1 12516276 KAPHLDRNQKTSLS-IBGZPJMESA-N 490.633 3.295 0 40 JGAB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 12534441 AZHPGRQZTVWGJX-MRXNPFEDSA-N 464.551 3.193 0 40 JGAB CN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12536863 VHGCMIZWAUZGBM-SFHVURJKSA-N 450.536 3.425 0 40 JGAB COc1ccccc1Nc1ncccc1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12 12553296 HLOCGBLPKKOHOB-UHFFFAOYSA-N 456.462 3.085 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1 12569421 OCJHVCMQYBRIIT-HHHXNRCGSA-N 484.512 3.416 0 40 JGAB Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12795767 ZNMAJTJQKVMBTI-SFHVURJKSA-N 455.561 3.304 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2cnn3cc(Br)cnc23)c(C(=O)OCC)c1C 12849390 QEQCKXBGSLKVQM-UHFFFAOYSA-N 481.328 3.467 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2 12862298 RTOHRQQLUXHVCB-XLIONFOSSA-N 468.550 3.454 0 40 JGAB biogenic CCN(C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)[C@@H]1CCS(=O)(=O)C1 12891364 GQOALVUYAMFNKK-CQSZACIVSA-N 453.914 3.006 0 40 JGAB Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCCCC1 12905943 IPJXQGVXCQKIPA-POAQFYNOSA-N 450.601 3.410 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12906529 YWFYCLDMVIDDGL-UHFFFAOYSA-N 489.903 3.392 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13030306 TZDXPOLIHGYXIV-UHFFFAOYSA-N 461.536 3.308 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)n1 13086610 PCVZVFAIHLESDT-GFCCVEGCSA-N 489.623 3.205 0 40 JGAB CCCCN(C(=O)COc1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13096098 LOCDECCBGAKZSE-UHFFFAOYSA-N 456.930 3.033 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13112945 OBWHNCBZBHCMGE-QGOAFFKASA-N 464.591 3.307 0 40 JGAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13114817 MJWBCEVCFIBYQI-ZDUSSCGKSA-N 463.610 3.437 0 40 JGAB COc1ccc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(OC)c1 13149687 LKLNPTSURUZIBW-CYBMUJFWSA-N 489.468 3.206 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 13502012 XBTLFBPBOUYSNR-UHFFFAOYSA-N 484.509 3.079 0 40 JGAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNC(=O)c1ccco1 13506863 YZFHDDNCJZMRQR-GBXCKJPGSA-N 467.566 3.126 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CCC[C@@H](CNS(=O)(=O)c3ccc(C)cc3)C2)cc1 16310338 MREOSDSOLHKQFJ-BGYRXZFFSA-N 450.626 3.367 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 16587516 MVHKNEPXZLTSIM-CQSZACIVSA-N 492.867 3.246 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c3ccccc32)cc1 16840173 LIUWYVGFCIJBTI-UHFFFAOYSA-N 478.593 3.443 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccco3)c12 16992960 MZXONVWTBVITSH-KRWDZBQOSA-N 450.520 3.289 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(F)cc1F)NCc1ccc(Cl)cc1 17155881 OEGKPWYSUXGUCD-UHFFFAOYSA-N 480.924 3.354 0 40 JGAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12 17247284 LYTKXTDKKRJODB-OKILXGFUSA-N 461.565 3.355 0 40 JGAB CCc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N(C)C)cc1 18017161 ZGMNVWTZBOTZHX-QHCPKHFHSA-N 455.580 3.353 0 40 JGAB COc1ccccc1N1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19221875 WJVMQFWNQDXMNP-XMMPIXPASA-N 487.608 3.498 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 19818353 FWNBKOCPKOOYCT-FCHUYYIVSA-N 497.548 3.214 0 40 JGAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 19930889 UJGRMGWBMODABY-JOCHJYFZSA-N 468.575 3.218 0 40 JGAB Cc1ccc(SCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 20237629 BLBAWUUUNZWCCQ-UHFFFAOYSA-N 457.415 3.432 0 40 JGAB C[C@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1)C(=O)NC(C)(C)C 21605171 QJZCTUCFMLGBQA-LBPRGKRZSA-N 472.485 3.042 0 40 JGAB O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1F 22101346 VCOPBUFSAPZPBF-HSZRJFAPSA-N 498.532 3.383 0 40 JGAB Cc1c(NC(=O)[C@H](C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(-c2ccccc2)n1C 24805090 PJJJXERCTZYQDN-KRWDZBQOSA-N 488.514 3.047 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCCCC3)C2)cc1 26111281 DWGMKJQCAYDRFZ-LJQANCHMSA-N 485.606 3.361 0 40 JGAB CC(C)c1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 26460505 NQUHQEQMKJNNRB-UHFFFAOYSA-N 493.695 3.218 0 40 JGAB CCN1C(=O)/C(=c2\sc3nc([C@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)c2ccccc21 27024329 QQOVYXSAEYYRKD-FMQYJOAASA-N 461.374 3.494 0 40 JGAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 30850252 GYFLBHUXERDRSY-CYBMUJFWSA-N 460.474 3.366 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(N2CCCS2(=O)=O)cc1 32808614 RKILNWVPNSJKED-UHFFFAOYSA-N 451.552 3.464 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)sc2c1CC[C@@H](C)C2 32859582 DOOCOURSLDLVEY-PWECECGKSA-N 499.589 3.464 0 40 JGAB CC(C)(C)OC(=O)N1CCC(NC(=O)CCc2nnc3ccc(-c4ccccc4)nn23)CC1 33309528 DSGUWAPPMPHRJO-UHFFFAOYSA-N 450.543 3.240 0 40 JGAB C[C@@H](NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)c1ccccc1 33620028 YFTINSDEAZDWIL-OAQYLSRUSA-N 493.567 3.334 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C2)c1 33714048 JNJMCMYYBKQWOF-INIZCTEOSA-N 452.960 3.074 0 40 JGAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937376 UUYLAUBBSVTDQT-YADHBBJMSA-N 468.602 3.036 0 40 JGAB COc1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1 35532329 HDAYQGUDVLWMCO-OAHLLOKOSA-N 471.564 3.024 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCN(C[C@@H]2CCCO2)CC1 36442655 WVRXUYJUDWABRX-JTPHSUOKSA-N 490.025 3.477 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CCNC(=O)CCC(=O)c3cccs3)c2C)no1 49574100 HIXXUFDXRLIPMZ-UHFFFAOYSA-N 471.535 3.347 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415865 YLJPMWSNCJYRMZ-VWLOTQADSA-N 478.593 3.387 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478373 XVXAIWBALLTIMP-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)c(OC)c1 57489620 FCLDJASWNGQHFL-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)c(F)c1 62734784 HJRJEQMLXZQZAK-UHFFFAOYSA-N 490.461 3.389 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 67218664 DYQRTARIOSVZDO-UHFFFAOYSA-N 483.571 3.344 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 67218678 KTJBCKFHFTYEIG-UHFFFAOYSA-N 483.571 3.344 0 40 JGAB O=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)N1CCN(C(=O)[C@@H]2CCCO2)CC1 69551191 VZNINRXSHFQOQS-INIZCTEOSA-N 490.404 3.373 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2[S@](=O)CC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 72272766 YZWMDYISBGIYEG-BPJXYHRLSA-N 490.965 3.496 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)ccc2C)c1 95351579 KELUDBIZRKFTLO-UHFFFAOYSA-N 473.532 3.340 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96544273 XLCQRCUIAZATOE-SSUIOBEFSA-N 469.538 3.433 0 40 JGAB COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccccc3)C1=O)[C@@H](C(=O)NCc1ccccc1)C2 100430747 CBPVQRPZEUFIMT-RPWUZVMVSA-N 499.567 3.079 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1 101272658 LRHUBFXOCDROQT-QZTJIDSGSA-N 497.309 3.391 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223125820 UJCQANGVOMFALE-RTBURBONSA-N 477.602 3.087 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223496149 MSHCHYKHVINLGI-HSZRJFAPSA-N 473.639 3.137 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223550027 KFFDKGXRUGMRQZ-HXUWFJFHSA-N 463.578 3.439 0 40 JGAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Cl 223663579 JJNLMGYSRFIJNQ-UHFFFAOYSA-N 496.969 3.473 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)s1)c1ccc(Cl)cc1 223936915 UCNMGJOBCOGJKM-UHFFFAOYSA-N 474.955 3.108 0 40 JGAB COc1ccc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224357050 IQYMGULLAGJTNP-UHFFFAOYSA-N 478.636 3.298 0 40 JGAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224430836 ISUMXGBNACKVHN-INIZCTEOSA-N 485.027 3.037 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225516712 YFSFNEAFSHEPLD-KRWDZBQOSA-N 474.970 3.449 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1 225519721 PFTJGKABTYRUMQ-MRXNPFEDSA-N 450.944 3.474 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 226071309 SWTYILIGXMVMFQ-UHFFFAOYSA-N 468.959 3.104 0 40 JGAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 257312175 UMTRRNHYWYPCOF-KRWDZBQOSA-N 451.976 3.050 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@@H]21 408642078 NRUKUPQQKDFUQO-SRBYMVNNSA-N 458.514 3.342 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)c(OC)c1 408655492 DCGQBLIRSYOHJX-CWFSZBLJSA-N 480.517 3.425 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 409113651 FFCDPXCMHILYBA-UHFFFAOYSA-N 480.586 3.334 0 40 JGAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409249169 JRPAMWKSEMYIPI-GYZOOYGHSA-N 453.495 3.413 0 40 JGAB CCCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C1=O 409251330 PBJHRNAKDZJTPU-RIYZIHGNSA-N 455.305 3.092 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1ccccc1)CC2=O)NC1CC1 514287671 XHLDGTJHZUPAOY-DICPHWACSA-N 487.600 3.411 0 40 JGAB CCc1nccn1CC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561622 WVTDFZIAJSSFQH-AREMUKBSSA-N 452.599 3.318 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCCN3CCCC3)c2C1 643570990 PXJMQYIDNXBWSS-UHFFFAOYSA-N 472.674 3.429 0 40 JGAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1926610 RYALMYIENALJCQ-JLHYYAGUSA-N 455.561 3.327 0 40 JGAB CCN(C(=O)CCCSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3334944 RCVFWBHUNQVBQN-UHFFFAOYSA-N 479.562 3.234 0 40 JGAB COc1ccc(CNC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC 3349778 AEABGMLKULWGIM-UHFFFAOYSA-N 454.479 3.361 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 3429466 UFORLPIZCPLZJJ-HXUWFJFHSA-N 499.658 3.458 0 40 JGAB CC(C)(C)OC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)OCc1ccc(CC(=O)O)cc1 4285512 KXSHXEKPKLNQRI-NRFANRHFSA-N 480.517 3.486 0 40 JGAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8762497 LIFTVMVLFNUYHQ-KPUQOTSHSA-N 453.608 3.090 0 40 JGAB O=C(C[C@H]1Sc2ccccc2NC1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8777462 DHZAFFWCYJZYIS-HXUWFJFHSA-N 472.526 3.016 0 40 JGAB O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)CC1 8828650 RUBFHCYHYKVYFW-UHFFFAOYSA-N 463.929 3.356 0 40 JGAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9096857 WVPUURAPDOYNSE-KNQAVFIVSA-N 490.025 3.117 0 40 JGAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)Nc3ccccc3F)nnc12 9127176 IGPCOYNSGHNJPB-UHFFFAOYSA-N 468.514 3.424 0 40 JGAB CCOC(=O)N1CCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(OC)c(OC)c2)CC1 9130151 QLCAFAZAPFZPJC-UHFFFAOYSA-N 495.532 3.190 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)cc4)cc3)nn12 9142229 WWOTXZQPFBOCKV-UHFFFAOYSA-N 452.565 3.228 0 40 JGAB O=C(c1cncn1-c1ccccc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9200881 CNJZFPDLIODJFZ-UHFFFAOYSA-N 460.925 3.034 0 40 JGAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1 9210070 CZBYKUCMZRMKBT-MRXNPFEDSA-N 463.513 3.271 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 9327339 IFVYOBOVYVRLMZ-IMEWXKHHSA-N 496.972 3.377 0 40 JGAB Cc1cc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)ccc1Cl 9463839 ODGZRSYSYXEJFW-UHFFFAOYSA-N 482.986 3.474 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9645416 QSVKKFUWHMFBNF-UHFFFAOYSA-N 478.570 3.477 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 9745469 OLQCFUMCWYAELJ-GOSISDBHSA-N 479.986 3.037 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1Cl 9747132 CQCFLSGOPRBZTJ-AWEZNQCLSA-N 455.989 3.090 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccccc1OC 9761793 STLLBEMUSKWQDG-UHFFFAOYSA-N 457.870 3.089 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCNS(=O)(=O)c3cccs3)n2)cc1 9780808 GKBXHIWXUNGERE-UHFFFAOYSA-N 465.578 3.030 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(-c2ccncc2)n1C 9812724 STWNAECJHGRXJN-UHFFFAOYSA-N 464.473 3.085 0 40 JGAB O=C(NCC(=O)N1CCCCCC1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 9971047 HIJRLFTVEDEVPA-UHFFFAOYSA-N 467.950 3.412 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1 12478625 PUYQHBHXXOMITI-UGKGYDQZSA-N 496.637 3.374 0 40 JGAB CCN(CC)c1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1S(=O)(=O)Nc1ccc(OC)cc1 12526363 GVFBVPLPLUHWHE-UHFFFAOYSA-N 470.551 3.283 0 40 JGAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1 12737396 PFRSULKMWDULKQ-UHFFFAOYSA-N 478.578 3.037 0 40 JGAB Cc1nc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)no1 12817018 KDMBUELACQBOKO-UHFFFAOYSA-N 494.545 3.095 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(F)cc2Br)c1 12824300 WEUWPLLCOYMEBH-UHFFFAOYSA-N 475.336 3.342 0 40 JGAB Cc1ccc(COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 12907566 WKRNHDQPKXGSMM-SFHVURJKSA-N 468.369 3.034 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1 13134357 GJFHGGOYZVRRCA-UHFFFAOYSA-N 451.548 3.152 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccccc1N1CCOCC1 13141337 IPFTZAPKVGYKHD-UHFFFAOYSA-N 475.387 3.103 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NC[C@@H]1CCCO1 13501956 OWXLIBXLPYYONJ-INIZCTEOSA-N 484.500 3.209 0 40 JGAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714782 ZFNDFNNLBGHHJE-GOSISDBHSA-N 482.942 3.097 0 40 JGAB Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 13847257 FOGFFSBWNSHFGD-UHFFFAOYSA-N 493.651 3.355 0 40 JGAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1 13858164 ICKZREALGPXADH-HXUWFJFHSA-N 473.595 3.124 0 40 JGAB Cc1noc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)c1C 13948303 NQQLRMIZQMETKT-UHFFFAOYSA-N 458.521 3.441 0 40 JGAB CC(C)[C@H](NC(=O)CSc1nnc(Cc2ccccc2F)n1N)c1ccc2c(c1)OCCO2 14070896 ZKNOTKBMRVEIHK-QFIPXVFZSA-N 471.558 3.099 0 40 JGAB CCOc1cc(CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCC[C@H]32)ccc1OC 14092688 CAZFEWGGIDMPEX-XMMPIXPASA-N 473.595 3.061 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 14155482 SSSXLLKZIUFRMV-UHFFFAOYSA-N 467.547 3.424 0 40 JGAB O=C(c1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14245735 KOCGSHKVHGXCOV-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@@H]12 15320374 WVBGGEIQWSZQEL-TYZOXTDXSA-N 469.994 3.038 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)N[C@H](C)CCc3ccccc3)CC2)cc1 16039301 JHWNSNUIQFTEBG-NHCUHLMSSA-N 485.650 3.038 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 16320903 OMFBJRNPDIDRMH-UHFFFAOYSA-N 498.371 3.251 0 40 JGAB CCOC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)CC1 16478482 QDBQAIJBWOIVLZ-LJQANCHMSA-N 486.594 3.217 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839059 JKBJKAFXIVLXJF-UHFFFAOYSA-N 483.572 3.247 0 40 JGAB CCOc1ccc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1OC 17315397 USZINSRFBPQTCL-OAQYLSRUSA-N 465.510 3.144 0 40 JGAB CCCN1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19941663 OHRWBTXEBMAVLC-VWLOTQADSA-N 489.599 3.436 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214218 AJXZMCFTDMUCHX-JOCHJYFZSA-N 461.006 3.461 0 40 JGAB CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 20486723 VQOJVGSVOFVLMR-UHFFFAOYSA-N 462.553 3.331 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1 21066296 XPQOFNUBLISHSF-UHFFFAOYSA-N 470.526 3.419 0 40 JGAB CCCn1c(COC(=O)c2cc(F)cc(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 21105809 AHYMNKFABCHGRX-UHFFFAOYSA-N 479.505 3.102 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3CC)nc2s1 21604880 JAWRNBOCSMIZDE-UHFFFAOYSA-N 490.998 3.481 0 40 JGAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 21783028 UUKPZGMVLNHFGP-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1 23141822 KSSUVANJMROCOO-UHFFFAOYSA-N 474.439 3.424 0 40 JGAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 23261831 RJNBUTQYMYSSRM-QGZVFWFLSA-N 454.537 3.441 0 40 JGAB COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@H]2C(=O)c2ccc(F)cc2)c1O 27642420 BXXXPPYIJSWWGY-IYOUNJFTSA-N 461.492 3.480 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 29118834 HBKWEIOXXAEJQG-UHFFFAOYSA-N 456.490 3.489 0 40 JGAB COc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1 30592980 UJWWZQOLDCVTHE-UHFFFAOYSA-N 482.484 3.271 0 40 JGAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1 32127182 ZLHSGNCNFRBZGZ-UHFFFAOYSA-N 470.595 3.135 0 40 JGAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(C)=O)c1 32640056 IFJJFNYFZDYZGX-LEWJYISDSA-N 471.604 3.165 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3cc(Cl)c4c(c3)OCO4)n2c1 32858541 FZVKAFCXEWTMNS-UHFFFAOYSA-N 454.961 3.434 0 40 JGAB Cc1cc(SCC(=O)Nc2ccc(F)cc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087689 GRVRRVYQKFDASH-UHFFFAOYSA-N 475.567 3.434 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 33538238 YZOJHBITXQVSJD-INIZCTEOSA-N 454.976 3.301 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)O 35352483 FNNZNPUFAGYJID-HIPMGEKLSA-N 474.466 3.361 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)CC1 35528579 ILRKZIDBAXPSLZ-UHFFFAOYSA-N 494.621 3.052 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 38754276 BOKCLXSQADWUJW-UHFFFAOYSA-N 495.395 3.416 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 56945408 AXPBVEMQYWFENN-HSZRJFAPSA-N 464.541 3.023 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCN(c2ccccc2)CC1 58118741 WZYZSGBFPOYWCR-UHFFFAOYSA-N 468.598 3.081 0 40 JGAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c2s1 67225783 FIMSCZHJIGDYNA-UHFFFAOYSA-N 453.955 3.459 0 40 JGAB O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)NNc2ncc(C(F)(F)F)cc2Cl)c1 68730954 MYOAIYNHVPAZBM-UHFFFAOYSA-N 476.786 3.351 0 40 JGAB COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 89618645 XDVVHOXDEHDZHM-UHFFFAOYSA-N 459.612 3.182 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794265 VYNCZWXWHUTYKR-UAHVXYDKSA-N 492.380 3.304 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 101165538 IWLMVNOILIGVLE-IRXDYDNUSA-N 476.718 3.343 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](c3ccccc3)c3nccn3C)C2)s1 105769349 PXZFIJDDFWSCCA-AZUAARDMSA-N 458.609 3.097 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222609547 QOFKKWCYCCQBAZ-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1nccs1 223129522 LCIIKZCKUVQRLP-NHCUHLMSSA-N 468.652 3.250 0 40 JGAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C 223996694 PAICQHXNCNJQPY-XMMPIXPASA-N 466.559 3.455 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 224050172 QLORDDXZCWZPGF-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 224488983 XRRFMMXZNFRFLB-INIZCTEOSA-N 450.557 3.136 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225460587 OCGKIPMPJRGFOF-QGZVFWFLSA-N 466.003 3.048 0 40 JGAB CCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccccc4Cl)no3)ccc21 225699592 SNBZGMQURKGJER-UHFFFAOYSA-N 450.929 3.265 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)CC1 225923487 RLWYFWZGGPGMJV-NRFANRHFSA-N 471.623 3.062 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC(C)C 260710445 CNNGEPLWCXKVHY-OAQYLSRUSA-N 473.639 3.338 0 40 JGAB O=C(NC1CCC1)c1nnc2n1C[C@@H]1N(C(=O)Cc3ccccc3)CC[C@]1(c1ccccc1)CC2 306135743 OZQGZUWWYZKYRG-FIPFOOKPSA-N 469.589 3.288 0 40 JGAB CC(C)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4CCCC4)cc3)C2)cc1 408614505 DBQUXMZRTQLZOQ-JOCHJYFZSA-N 463.578 3.481 0 40 JGAB Cc1cc(NC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408671521 YWLSSXLPXQOLOZ-SKGAXEKPSA-N 496.350 3.905 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1 408970555 BIHTYIVEELTJGA-UHFFFAOYSA-N 465.978 3.229 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)c1 409170229 USMIDXGOXSQYHM-UHFFFAOYSA-N 495.649 3.393 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 409211866 OYMCLAOAJVLUAF-UHFFFAOYSA-N 453.568 3.229 0 40 JGAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(C(=O)O)c1 990734 ASRCTCMQXOEYGG-SNDHGLFQSA-N 452.466 3.216 0 40 JGAB COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1OC 1376279 CDALBMYSJDJKMC-VWLOTQADSA-N 489.532 3.090 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCO2 2691430 ZRIOQFRJUMAXDP-UHFFFAOYSA-N 480.473 3.341 0 40 JGAB Cc1ccc(NC(=O)CN(CCO)S(=O)(=O)c2ccc(Cl)cc2)c(Br)c1 3444185 SXESPZCQBPWPFJ-UHFFFAOYSA-N 461.765 3.033 0 40 JGAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCCCCC1 6149508 HRIGHDNLMUDKHU-NRFANRHFSA-N 452.559 3.396 0 40 JGAB O=S(=O)(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1ccc2c(c1)OCCO2 8601516 STHLVCREFOWRFQ-UHFFFAOYSA-N 476.967 3.403 0 40 JGAB Cc1c(NC(=O)CSc2ccccc2C(=O)O[C@@H]2C[C@H](C)OC2=O)c(=O)n(-c2ccccc2)n1C 8883173 PPHDHYHREOPNGC-HNAYVOBHSA-N 495.557 3.076 0 40 JGAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N2CCCC2)c1 8938542 MASJCLRMGCIIPH-RUZDIDTESA-N 485.650 3.358 0 40 JGAB COc1ccccc1CNC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9132462 IQUPYQCTZIUEIY-OAHLLOKOSA-N 451.504 3.479 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1 9216764 ONPKVWXNFNOOCS-UHFFFAOYSA-N 457.596 3.222 0 40 JGAB CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@@H](c3ccccc3)c3nccn3C)n2N)cc1 9219784 CQXQJYLXDZYTDP-QHCPKHFHSA-N 491.621 3.426 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccc(F)cc1)Nc1ccc(C(=O)O)cc1 9222681 DPKGUMKTFMIEMT-UHFFFAOYSA-N 455.515 3.431 0 40 JGAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccccc2Br)n1C 9263017 WITRNDUISDVMBE-UHFFFAOYSA-N 490.383 3.498 0 40 JGAB O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9285430 JBRSSXNZEBDWKX-UHFFFAOYSA-N 487.582 3.318 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)cc1 9318415 RKEANIOWRHTGOO-UHFFFAOYSA-N 468.575 3.497 0 40 JGAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccco2)cc1 9392311 VMSFIIVTHGAUDZ-HXUWFJFHSA-N 459.549 3.500 0 40 JGAB CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1 9405043 CZAZBOHLHWJIDM-UHFFFAOYSA-N 478.552 3.031 0 40 JGAB Cc1nn(CC(=O)N2c3ccccc3C[C@@H]2C)c(C)c1S(=O)(=O)N1CCc2ccccc21 9453819 MPRVUJIMBVKVNC-INIZCTEOSA-N 450.564 3.229 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(Cl)s1 9515229 OSIIQOVZYCKKQM-UHFFFAOYSA-N 499.010 3.059 0 40 JGAB COc1ccc2c(c1)CCc1cc(C(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)sc1-2 9607060 KXRQYTRLYKISQY-HKUYNNGSSA-N 461.605 3.331 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2C)cc1 9633509 MNLHDCNHHBTHGG-UHFFFAOYSA-N 492.528 3.241 0 40 JGAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O 9661899 YVLYFTRMFNNVNG-UHFFFAOYSA-N 484.530 3.360 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1 9669080 GLQMOVCNGSKJDE-UHFFFAOYSA-N 457.930 3.041 0 40 JGAB O=C(CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1)Nc1ccc(F)cc1 9669529 RYHGBXABPFZIOP-UHFFFAOYSA-N 451.527 3.309 0 40 JGAB C[C@H](NC(=O)COc1ccccc1)C(=O)OCc1nnc(-c2ccccc2Br)o1 9703957 XPCAIGKDTFWAFB-ZDUSSCGKSA-N 460.284 3.126 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2F)CC1 9741655 MPLLTEYAXMKRQA-UHFFFAOYSA-N 454.907 3.305 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)cc1 9745697 BAOOCMZKKAEKPN-LJQANCHMSA-N 473.595 3.000 0 40 JGAB CCOC(=O)c1c(C)oc2nc(COC(=O)C(O)(c3ccccc3)c3ccccc3)nc(N)c12 10539326 ZIKRPVHMKBATIF-UHFFFAOYSA-N 461.474 3.269 0 40 JGAB CCc1nc2sc([C@H](c3ccccc3F)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341882 DAMLNKWZBBFIDJ-SFHVURJKSA-N 455.515 3.338 0 40 JGAB CCN(C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[C@@H]1CCS(=O)(=O)C1 12548680 XVXKEVBVINSGJM-OAHLLOKOSA-N 491.418 3.443 0 40 JGAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N(C)C)c1 12789474 ZZKSVHFTNMLNMW-DEOSSOPVSA-N 473.639 3.132 0 40 JGAB C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCN(S(=O)(=O)c5ccccc5F)CC4)[nH]c(=O)c23)C1 12857664 KPAKNNGAQGSONR-HUUCEWRRSA-N 490.626 3.316 0 40 JGAB CC1CCN([C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)CC1 13038595 CIYILYFJQIEXRY-HSZRJFAPSA-N 457.596 3.119 0 40 JGAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 13118046 TURMLGLHDHGZRJ-UHFFFAOYSA-N 455.470 3.373 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508872 MITUKALWQTUJHN-AREMUKBSSA-N 489.551 3.412 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 14135479 TYVLPBCDWNBPLA-UHFFFAOYSA-N 450.004 3.003 0 40 JGAB CN(Cc1ccc(F)cc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S 14201585 UUYSEVMIJDEDTI-UHFFFAOYSA-N 478.571 3.122 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OCc1c(C)noc1C 14239923 RNOVWKNRODWYGR-UHFFFAOYSA-N 499.589 3.167 0 40 JGAB CCOC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1 14254934 OACZHBKWBLZCEG-HOTGVXAUSA-N 461.540 3.305 0 40 JGAB CN(Cc1ccc(OCC(=O)NCCSCc2c(F)cccc2Cl)cc1)S(C)(=O)=O 14400338 ZQCAWYYVVWILBT-UHFFFAOYSA-N 475.007 3.299 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15610356 JWEHUTXSHHIPLY-SFHVURJKSA-N 473.570 3.491 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1 20106170 BSSOTNGSUHUACY-HSZRJFAPSA-N 485.650 3.018 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)Nc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1C 22021297 IAQDXOPBUCFIIZ-UHFFFAOYSA-N 496.588 3.453 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C)cc1Cl 23230824 ZFDIZAUWQQCXKP-UHFFFAOYSA-N 478.929 3.024 0 40 JGAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23847154 FMBKWAGYGMFTJI-AREMUKBSSA-N 478.549 3.189 0 40 JGAB O=C(c1cnc2c(cnn2Cc2ccccc2)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 25906459 KBPZPSAMGVYAAY-UHFFFAOYSA-N 481.603 3.124 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@@](O)(c3ccc(Cl)cc3)[C@@H]2C(=O)C(F)(F)F)ccc1O 27754109 HIHOAKOJWOMIDU-TXPKVOOTSA-N 458.820 3.391 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2NC(=O)/C=C/c2ccc(F)cc2)c1 32741447 NBUFENVWXKPYDV-JLHYYAGUSA-N 475.571 3.187 0 40 JGAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C/C=C/c3ccccc3)CC1)cn2CC(=O)O 36370044 IUQKGSUMZZAQBW-JLEGMICCSA-N 463.534 3.191 0 40 JGAB biogenic CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1 36594935 QKVCVHLWWBFUSQ-XZOQPEGZSA-N 474.648 3.237 0 40 JGAB Cc1cc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)nc2ccccc12 36614602 FCDYNNQYCKSPCR-UHFFFAOYSA-N 450.564 3.181 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2csc(-c3ccsc3)n2)cc1C 39983784 QFTRNGXNGPAZKK-PKOBYXMFSA-N 478.617 3.356 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)n3nc(-c4ccccc4)ccc3=O)cc2)n1 44395628 UXZCWXMYUNOPDY-QGZVFWFLSA-N 490.545 3.009 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)NCCC1=CCCCC1 57486456 NIKJHRNLTJBMKQ-UHFFFAOYSA-N 467.547 3.008 0 40 JGAB Cc1ccc(-n2cnnc2SCC(=O)N2CCC(n3nnc4c3CCCC4)CC2)cc1C 58218856 HTDJXHZEGRRJBD-UHFFFAOYSA-N 451.600 3.310 0 40 JGAB C[C@@H](C(=O)N1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1)S(=O)(=O)c1ccc(F)cc1 58307534 JOBSWZQVUWMSNX-HOTGVXAUSA-N 465.522 3.187 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 60292564 BHTRKEVKTKCXOH-DKHCAPEBSA-N 499.714 3.397 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)cc1Br 62579907 ORKLSRVAVOIELI-UHFFFAOYSA-N 471.354 3.454 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(=O)OC)cc3)c2=O)cc1 67673566 UVCKLRMBBONUBA-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21 101076025 QXJCLJRQEOEYMA-FLFXDLLNSA-N 480.362 3.497 0 40 JGAB C[C@@H](NC(=O)CN1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 107347584 KUHZQQVYVCPOLY-JJDSTIRJSA-N 454.036 3.024 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781588 ZDGUPNDULWFTMQ-IBGZPJMESA-N 494.057 3.435 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222865330 MXGVGLRMILDBFB-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 222876634 GEFJRARQNXXCEJ-JOCHJYFZSA-N 493.629 3.396 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222983596 KBVYFGURQVQUDZ-HXUWFJFHSA-N 499.555 3.333 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CCc3cc(S(=O)(=O)N(C)C)ccc3OC)s2)cc1 224127965 BGYQJCWEDSCMOK-UHFFFAOYSA-N 476.580 3.044 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224195642 UIWZHKTXAZBGHB-HXUWFJFHSA-N 480.030 3.358 0 40 JGAB Cc1cccc(-c2noc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 224495584 OYFVJUBMPBPKEW-UHFFFAOYSA-N 464.494 3.186 0 40 JGAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225275518 YCUVFDTZGLFPQS-ZBFHGGJFSA-N 473.378 3.494 0 40 JGAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OC(C)C 225488450 JBPPHVNQFXFFIY-UHFFFAOYSA-N 464.559 3.339 0 40 JGAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 225582393 GUDNWNOLMBESJG-IBGZPJMESA-N 460.596 3.023 0 40 JGAB COc1cc([C@@H]2Oc3ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3O[C@@H]2CO)ccc1O 230075702 CRPGUMMYQABYES-NIDLKEISSA-N 466.442 3.392 0 40 JGAB endogenous,in-man O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245229952 ISEXPHXRTHUVGR-YABPFRPZSA-N 463.578 3.167 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 245231470 DAPPNHWZEJNIAA-HPICIEAESA-N 452.510 3.277 0 40 JGAB O=C(N1CCOC[C@H](Cc2ccc3nccn3n2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257221999 DRMPXIXMWSPEMA-GOSISDBHSA-N 454.958 3.149 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 260888346 AKRYORPMLHQAFV-FQEVSTJZSA-N 452.532 3.147 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1OC 408527547 DWYCEEWITJOSGD-UHFFFAOYSA-N 498.601 3.228 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccc(F)cc1 408593128 PDDBOPVUYZTWLI-UHFFFAOYSA-N 452.548 3.269 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 408706145 WARMBTNQEJHFIH-UHFFFAOYSA-N 485.603 3.041 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1ccnc1 585275070 VNEMZMQRBVRRNI-VWLOTQADSA-N 487.984 3.266 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2cccc(OC)n2)Cc2cc(F)c(F)cc21 643581626 YWUFQPZYACHXFI-UHFFFAOYSA-N 460.525 3.479 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N[C@@H]1CCCc2ccccc21 2654717 HIDPDAXZVGCBRG-JOCHJYFZSA-N 468.531 3.109 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)NC[C@@H]1CCCO1 3472047 LMPCBLSLPHAENX-AWEZNQCLSA-N 477.300 3.246 0 40 JGAB Cc1ccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCOCC4)CC3)c(=O)c3sccc32)cc1 8605888 RSSXPSLHUYRYRF-UHFFFAOYSA-N 481.618 3.247 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1Cl 8693976 WLKRXZPXLZNFIR-JZXOWHBKSA-N 462.930 3.196 0 40 JGAB aggregator O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)c1cc(-c2ccccc2O)[nH]n1 8845183 XXDYIOUNVYORFM-ZDUSSCGKSA-N 452.536 3.494 0 40 JGAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2ccccc12 8850071 IHBULVCUKUMDKI-GOSISDBHSA-N 454.548 3.117 0 40 JGAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)c12 8861835 CCUYGQJODARUAU-UHFFFAOYSA-N 482.587 3.322 0 40 JGAB CCn1c(C)cc(O)c(C(c2cc(OC)c(OC)cc2OC)c2c(O)cc(C)n(CC)c2=O)c1=O 9189916 GVLZDUNYMOMOOC-UHFFFAOYSA-N 484.549 3.284 0 40 JGAB COc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)Nc1ccc(I)cc1 9285226 YVYCJHOQXVTJQR-UHFFFAOYSA-N 472.304 3.449 0 40 JGAB Cc1ccc([C@H](NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)C2CC2)cc1 9318733 UGDPWFIKILNUMP-SANMLTNESA-N 496.633 3.103 0 40 JGAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccsc2-n2c(C)ccc2C)c(=O)[nH]c1=O 9349033 IQSWKOHVNLMEIW-UHFFFAOYSA-N 493.589 3.081 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 9377749 RLFLLLMOTNBRCQ-UHFFFAOYSA-N 458.440 3.251 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2-c2cccc(C)c2C)CC1 9382790 GQHMPFIVGOSKOM-UHFFFAOYSA-N 496.637 3.206 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 9383818 WFEZWHLUUDTZEW-AWEZNQCLSA-N 496.969 3.326 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)sc(CC)c1C 9516847 IBBRHWXKZUPFTI-QHCPKHFHSA-N 473.551 3.210 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCOc2ccccc2F)cc1 9728261 VXPOSANCCVHSPS-HXUWFJFHSA-N 484.553 3.057 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc1=O)CCC2 9746032 JAQVELLMDGDDCM-UHFFFAOYSA-N 474.627 3.212 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)n1cccc/c1=N\C1CCCCC1 10814886 JRQCNRXMXOHIQF-SHHOIMCASA-N 485.606 3.234 0 40 JGAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1OC 10822187 VUFLGOPQHZGJNB-LJQANCHMSA-N 487.626 3.303 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(N3CCC(C)CC3)n2C[C@H]2CCCO2)cc1 11747043 GXEBIAUAJIACAN-OAQYLSRUSA-N 473.643 3.153 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1F 12559550 GKBFYBYUQXAJEJ-NRFANRHFSA-N 474.533 3.005 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 12691986 YRINLYYOULNKNG-SANMLTNESA-N 456.502 3.372 0 40 JGAB COC(=O)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1 12789534 BPEGXHLEJWDMRN-UHFFFAOYSA-N 497.367 3.038 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3C(=O)C(=O)N(CCc4cccs4)C3=O)cs2)cc1 12799485 VZMVQJQXCWNFBE-UHFFFAOYSA-N 468.560 3.228 0 40 JGAB COCCCN(C(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13100495 NCLJXDMMWIERRR-UHFFFAOYSA-N 488.544 3.012 0 40 JGAB C[C@@H](Sc1ccccc1)C(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13112157 SFDMNLOEFJNQCF-QGZVFWFLSA-N 476.558 3.474 0 40 JGAB CCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 13140335 DNLUVDNVYYDIAJ-OAHLLOKOSA-N 458.561 3.156 0 40 JGAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)Nc1nccs1 13607269 JTKKGADEDVUODQ-QMTMVMCOSA-N 476.649 3.368 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CSc1nnc(Cc2cccs2)n1C 14247184 BMIDIQRNILNXGO-UHFFFAOYSA-N 494.440 3.419 0 40 JGAB Cn1c(=O)c2[nH]c(Sc3nc4c(c(-c5ccc(Cl)cc5)n3)CCCC4)nc2n(C)c1=O 16363728 SNQNUISEGCKISN-UHFFFAOYSA-N 454.943 3.101 0 40 JGAB CC(=O)Nc1ccc(Nc2nc(CN3CCN(c4ncccn4)CC3)nc3ccccc23)cc1 19797498 YMZGHJPZQJWDEL-UHFFFAOYSA-N 454.538 3.444 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 20239748 AYSPTXQZNZUPKG-HSZRJFAPSA-N 453.564 3.375 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244799 JYMFNRNNFYLVMF-GOSISDBHSA-N 460.600 3.083 0 40 JGAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1ccccc12 20355914 SQLCPNQYSKVXQA-UHFFFAOYSA-N 459.487 3.451 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 21025830 KWKSLJKOFPYZLN-UHFFFAOYSA-N 454.548 3.211 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cc(Br)ccc1OC 22357319 DZSBZMQPBBBLBS-UHFFFAOYSA-N 475.792 3.438 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c(C)c1 22909210 UYQNNZXUKYMXEH-UHFFFAOYSA-N 470.639 3.192 0 40 JGAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCN(C)CC2)o1 22938441 ZLQMTFIAJRNCQN-QGZVFWFLSA-N 474.355 3.175 0 40 JGAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCCCC1 23145447 ZAAZYDGOLCKLSQ-UHFFFAOYSA-N 491.635 3.253 0 40 JGAB COc1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc(OC)c1C 23648839 UUZKKBNACVVLGV-UHFFFAOYSA-N 465.472 3.428 0 40 JGAB COc1ccc(Oc2nc3ccccn3c(=O)c2/C=c2\sc3nc4ccccc4n3c2=O)cc1 26842281 ZIDFQEZFSKVFLN-ZHZULCJRSA-N 468.494 3.266 0 40 JGAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1 32873635 RGPOCAQEWPHJGH-UHFFFAOYSA-N 482.581 3.427 0 40 JGAB CCOc1ccc(CNC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1OCC 35424280 FKEBAZNSUHWKPF-UHFFFAOYSA-N 494.548 3.399 0 40 JGAB CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@@H]3CCCN(Cc4nc(-c5cccnc5)no4)C3)nc21 62022911 OZLMCSYAMRXPAJ-CVEARBPZSA-N 482.566 3.032 0 40 JGAB Cc1ccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1C 67197322 VTXSARZIIPFABR-UHFFFAOYSA-N 466.339 3.254 0 40 JGAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)[C@H]1CO 72321199 XTWMZCCFCWBSAU-DENIHFKCSA-N 455.511 3.304 0 40 JGAB biogenic,in-vitro Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H](c4nnc5n4CCC5)C3)c2)cc1 89633301 UFZIMFXTRZWFJP-HXUWFJFHSA-N 479.606 3.378 0 40 JGAB COc1ccc([C@H]2c3sc(=S)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100902523 FFEXWLQEJQCFAH-PBEUZJTRSA-N 488.612 3.372 0 40 JGAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cs1 102128864 HFPLFCIPSXJDLU-QZTJIDSGSA-N 483.546 3.221 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)sc(C)c1C 103524105 KEXIBPOVFPQKCC-RKYQMNEVSA-N 493.585 3.200 0 40 JGAB CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(S(=O)(=O)NC)c1 116127083 KMKFKHSVNQHEJL-IBGZPJMESA-N 461.975 3.408 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222616403 JMLPCMMESNMARO-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223121187 UDXRESZPMJYJQP-OAQYLSRUSA-N 480.030 3.276 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223213465 GAGDAXZRAIEUSR-BHIFYINESA-N 467.610 3.358 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223525609 KRCWMKBPIPHUFC-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)c1 223632475 LXCHSSNPAHDITC-UXHICEINSA-N 467.503 3.093 0 40 JGAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323206 HMITUHDEYDIZMC-HSZRJFAPSA-N 460.596 3.441 0 40 JGAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400123 NCRLQYQAFYIQKA-QHCPKHFHSA-N 476.595 3.222 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCc1ccc(OC(C)C)cc1 224505993 SRWWDFVUIZJSJJ-UHFFFAOYSA-N 462.612 3.414 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224644244 NSPPZVJZNRXFLE-QFIPXVFZSA-N 491.629 3.480 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224655481 RAJDZCGWQJBMAP-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB CCOC(=O)COc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cc1 225928505 UMGHCPZFACKBLM-UHFFFAOYSA-N 484.933 3.012 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 227148279 BPXMWJCHWMBBHC-AATVZCHVSA-N 498.967 3.235 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1 257294211 QTBOCFZEMNCKOG-MHZLTWQESA-N 465.594 3.161 0 40 JGAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257310455 UFCZOCUHNSFSPB-LWSSLDFYSA-N 471.573 3.422 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260947479 VZLUJHKXNOJPEP-FOIQADDNSA-N 487.043 3.474 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 408533932 RJZBSKDFZSUQGX-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC 408700376 DWDWCGCLCHLFFS-UHFFFAOYSA-N 459.568 3.214 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)OCO2 408702774 CUTHCGQTRULQMN-UHFFFAOYSA-N 487.578 3.226 0 40 JGAB Cc1cnc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)s1 409153171 LBCJQNOHHTWTMW-UHFFFAOYSA-N 474.612 3.129 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1 409164096 CJNMJZKWSWRLBZ-MRXNPFEDSA-N 459.616 3.002 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NS(=O)(=O)c1cn[nH]c1 511236322 RQUJTAXAZZMHLC-UHFFFAOYSA-N 460.459 3.339 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c1 575424959 CWCNAWRMWKPCSE-LOSJGSFVSA-N 498.670 3.450 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCCC3)cc2)C[C@](O)(COc2ccc(C)cc2)C1 585274156 WWFUUCLLTIGNJK-GDLZYMKVSA-N 495.664 3.334 0 40 JGAB O=C(c1cc(-c2ccccc2)no1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555715 ZSFZWLSLHDHBRO-HHHXNRCGSA-N 475.545 3.474 0 40 JGAB CN1CCC[C@H](CNC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)C1 643572795 IKYKUKDCLWKPKZ-XMMPIXPASA-N 492.664 3.439 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1cc(F)ccc1F)C2 1549166627 GWVASUALZQZGCM-JOCHJYFZSA-N 467.516 3.430 0 40 JGAB Cc1nc(CN2CC[C@]3(CN(C(=O)c4cc[nH]c4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548274 WWVAXCAAULEUCM-WMZHIEFXSA-N 452.584 3.216 0 40 JGAB Cn1cnc(CCNC(=O)C[C@@H]2OC[C@H]3CN(Cc4cccc(C(F)(F)F)c4)CC[C@@H]23)c1 1565551542 SEAAEFVLQXKFBA-UIFIKXQLSA-N 450.505 3.025 0 40 JGAB CN(CCCc1ccccc1)C(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 1889258634 PZWWCVDAFZJBMK-UHFFFAOYSA-N 498.627 3.145 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccc(F)cc1 902365 XCMYPBCLHMXJGZ-UHFFFAOYSA-N 462.528 3.391 0 40 JGAB CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373746 WPAUUTUVNQLKQO-UHFFFAOYSA-N 464.526 3.226 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6281114 OGONSASIBZTHDV-OAQYLSRUSA-N 465.558 3.064 0 40 JGAB CCN(CC)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 6511088 XHRMWQULDDBKMR-UHFFFAOYSA-N 470.975 3.430 0 40 JGAB COc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1 8607001 NMCOMBZDACIYHN-UHFFFAOYSA-N 450.476 3.077 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(Br)o1 8770416 QSKORBLVQLKWRP-UHFFFAOYSA-N 450.220 3.156 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccc2c(c1)OCCO2 8823990 YHAYCKYGOUQXIR-QGZVFWFLSA-N 488.562 3.207 0 40 JGAB O=C(CSc1ncccc1C(=O)Nc1ccnn1Cc1ccccn1)Nc1ccc2c(c1)OCO2 8826403 HIDDDOYVDMZBDK-UHFFFAOYSA-N 488.529 3.433 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCCC1 9126245 ODPFFNZQSOGWLA-UHFFFAOYSA-N 463.629 3.296 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)NC(c1ccccc1)c1ccccc1 9209287 PKHDTXYIQBWDAY-UHFFFAOYSA-N 465.575 3.025 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N(Cc1nc3ccccc3c(=O)[nH]1)C[C@@H]1CCCO1)O[C@@H](C)C2 9223830 RDQCYQVOJZDMDR-KQLHMXSUSA-N 475.545 3.476 0 40 JGAB Cc1nc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)sc1C 9337703 LZLJIHGQSLLQNV-UHFFFAOYSA-N 459.549 3.034 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 9367748 HTMODAOIMLUUBN-UHFFFAOYSA-N 495.605 3.282 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(CCc2ccccc2)CC1 9390150 YRXYITGQGWNGDS-UHFFFAOYSA-N 472.607 3.201 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9466739 XQBLRGPGRATJLE-UHFFFAOYSA-N 492.557 3.347 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)c1 9508862 KDSCOOSUCLOLSU-UHFFFAOYSA-N 481.640 3.308 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3CCc4ccccc43)c3ccccc32)CC1 9519851 HRWURGFTNOKMHS-UHFFFAOYSA-N 479.602 3.263 0 40 JGAB COc1ccc2c(c1)CCc1cc(C(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)sc1-2 9607058 KXRQYTRLYKISQY-IEBWSBKVSA-N 461.605 3.331 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)NCc2ccc3c(c2)OCO3)nc1 9737546 XHEIVCVYFNGKDV-UHFFFAOYSA-N 477.608 3.172 0 40 JGAB O=C1Nc2ccccc2C[C@H]1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11330654 SEYBNAYMXGNDNY-QGZVFWFLSA-N 495.523 3.130 0 40 JGAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)N[C@H]1CCCC[C@H]1C 11470330 AUGUZDCOBQMQQG-RKVPGOIHSA-N 456.992 3.365 0 40 JGAB Cn1c(CNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)nc2ccccc21 12548325 DZEJLFXFGAQRES-UHFFFAOYSA-N 492.557 3.465 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1 12576144 PKGIALPYMIMVAB-UHFFFAOYSA-N 474.970 3.276 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1 12683808 RESATVNUUMNPQX-QHCPKHFHSA-N 457.596 3.047 0 40 JGAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 12688977 VXZVFUICAQSHFR-UHFFFAOYSA-N 477.586 3.109 0 40 JGAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C)C)c1 12789024 QQSJDDJPYZMPCS-QFIPXVFZSA-N 480.030 3.168 0 40 JGAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(C3CC3)nc21 12791148 LQLDKNLYQMTTKW-UHFFFAOYSA-N 469.567 3.163 0 40 JGAB COc1ccc(-c2nn(CN(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)c(=S)n2C)cc1 12884324 FIDNCIIDVVWTMH-INIZCTEOSA-N 464.638 3.335 0 40 JGAB C[C@H]1c2cccn2CCN1CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 12922267 ANGOXBSGBRAEGW-IBGZPJMESA-N 452.580 3.324 0 40 JGAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2nc(N3CCOCC3)sc2c1 12922686 MRAOMIHRDMOBEE-UHFFFAOYSA-N 451.957 3.199 0 40 JGAB CC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 12978759 XZWVZJPFKLURGI-UHFFFAOYSA-N 461.487 3.404 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](O)c2ccccc2)c2ccc(C)cc2)cc1OC 13451695 MURMQSBAHBNNIK-JOCHJYFZSA-N 484.574 3.057 0 40 JGAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13507287 PRZFZQMWKURXAX-VWLOTQADSA-N 488.544 3.440 0 40 JGAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCN2CCOCC2)cc1 13678993 NYYOQQPIKSMDSZ-UHFFFAOYSA-N 486.421 3.022 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@]12CCC(=O)N1c1ccccc1S2 14198263 DWODWIPXWFQOIU-HSZRJFAPSA-N 487.603 3.437 0 40 JGAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 15316232 NUVACBHGMSOKSZ-QGZVFWFLSA-N 494.013 3.367 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccccc3Br)CC2)cc1 15575339 XKXZCLKMHOOPKC-UHFFFAOYSA-N 454.342 3.464 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)cc1 16045924 JZHKGYYYIFHGNE-UHFFFAOYSA-N 475.596 3.109 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCc3ccc(F)cc3)c12 16993038 AUFDLMSCKAFMCP-GOSISDBHSA-N 482.537 3.471 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Cl)cc1 17587659 HHMPBYDJLFPOFY-SFHVURJKSA-N 450.944 3.086 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1 18036427 KMLXKERPZPPYNK-PAHONEIHSA-N 463.917 3.484 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 20006815 ZTDWRBIJWPHUKF-QFIPXVFZSA-N 452.576 3.252 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccccc2)cc1Cl 20234765 RBZYDNFUAVBZNW-UHFFFAOYSA-N 473.938 3.282 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 20459602 DQESYMIIKAMJAU-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(Cl)cc12 20730730 AYCQRZHVARUCQB-IBGZPJMESA-N 482.924 3.110 0 40 JGAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1cc(Br)ccc1O)OCC3 21175981 PYNHQMLWJBPINC-OAQYLSRUSA-N 482.334 3.293 0 40 JGAB COC(=O)c1sccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1 21657195 AQOVQKKUVWBNQB-UHFFFAOYSA-N 469.592 3.382 0 40 JGAB Cc1ccc(OCc2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cs2)cc1 21836627 OZWXKHASAWAEIZ-UHFFFAOYSA-N 486.619 3.219 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)CC1 22610320 CTBSEMFLFLDSAH-AWEZNQCLSA-N 450.326 3.378 0 40 JGAB CCN1CCN(C(=O)[C@H](C)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1 22926832 UQGNORZYSOQZKJ-FQEVSTJZSA-N 456.581 3.224 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc2c(c1)OCCO2 26383340 POTLUJBNTRDXPQ-YFLQWDEBSA-N 457.571 3.408 0 40 JGAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)CC1 32125410 QYXWTHSATWFGQM-UHFFFAOYSA-N 468.604 3.048 0 40 JGAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616411 FEADCTDBIMYRCO-LJQANCHMSA-N 461.547 3.091 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc([C@@]4(C)NC(=O)NC4=O)cc3)cc2)ccc1F 32824321 STGCVIQOSPVLCD-XMMPIXPASA-N 496.520 3.242 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)cc2)CC1 36416307 ARCAKEPIBTVJRY-OPYAIIAOSA-N 450.601 3.347 0 40 JGAB CSc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(N)c1-c1nc(-c2cccc(C)c2)no1 46914766 CIBFUQDMUZNRMY-UHFFFAOYSA-N 478.534 3.258 0 40 JGAB O=S(=O)(NC[C@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 48302557 CSJBVKQEBUDCAJ-JOCHJYFZSA-N 498.070 3.240 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CCN(c3ccccc3)CC2)cc1 57671779 YKMICNZALZAKQP-HSZRJFAPSA-N 468.627 3.322 0 40 JGAB O=C1CCCc2cc(S(=O)(=O)NCc3ccc(C(=O)Nc4ccncc4)cc3)ccc2N1 58162215 GPPPDJSFYNBBNN-UHFFFAOYSA-N 450.520 3.087 0 40 JGAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 64580493 LWQIGTDCIVBFOT-UHFFFAOYSA-N 492.645 3.385 0 40 JGAB COc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4ccc(F)cc4)nc23)cc1OC 64946377 PPUQKMAQFADXFA-UHFFFAOYSA-N 480.521 3.320 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)cc2)cc1 78477842 VSHUYISAUILASO-XDHUDOTRSA-N 484.578 3.235 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H]3SCC(=O)Nc4c3c(O)nn4C3CCSCC3)cc2c1 96118210 IPKHHNLTAHLGTK-GOSISDBHSA-N 458.565 3.282 0 40 JGAB CCOc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1 101490563 XRLKBDZEUUBSJZ-GOSISDBHSA-N 478.412 3.359 0 40 JGAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 223094571 BJIPXQUKCORDOM-UHFFFAOYSA-N 451.961 3.353 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224384839 RJGBOMQZTIQBOZ-NRFANRHFSA-N 453.514 3.145 0 40 JGAB COC(=O)c1cc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)ccc1Cl 224884755 JZOSYIHWNLRKNT-UHFFFAOYSA-N 486.731 3.418 0 40 JGAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224958554 KNNAJYKBYFFJMT-QGZVFWFLSA-N 459.568 3.241 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)ccc21 225029151 BDOMSVLYJYZQRD-UHFFFAOYSA-N 460.364 3.312 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)COc3ccc(S(=O)(=O)N(C)C)cc3C)c2)cs1 226053357 RIEVHANPSBSMSQ-UHFFFAOYSA-N 490.607 3.437 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230413 QYBQUGOQBRFCTC-QSGNWFJVSA-N 456.498 3.301 0 40 JGAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)CC3CCN(c4ncccn4)CC3)ccc2c1N 257240319 HSZLBRBVFWZECJ-LJQANCHMSA-N 493.637 3.388 0 40 JGAB CN1CCN(c2ccc(NC(=O)CN3CCC[C@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 257256136 KKFUJIVSTMUNBK-DEOSSOPVSA-N 457.582 3.066 0 40 JGAB Cc1ccc(Oc2ccc(F)cc2C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1 257332165 XWAPUHLKDSUDOD-UHFFFAOYSA-N 463.508 3.449 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260980225 BAHOYXLUISAOLV-MOPGFXCFSA-N 491.629 3.486 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)CCc3ccccc3)C2)c1 408584989 XLJCLASRIITJNU-QUCCMNQESA-N 460.596 3.242 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)N1CCOCC1 408592414 KGHJSGFCNLHPEH-ZDUSSCGKSA-N 459.351 3.420 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCC2 408625252 IPSFVUBLRXQVDU-ZDUSSCGKSA-N 466.581 3.215 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1NC(=O)CC 408696676 DJVHCCCZSNRBHR-DHZHZOJOSA-N 457.596 3.454 0 40 JGAB COc1cccc(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409375261 HZPMGMGWGNPBOV-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB Cc1cccc(OC[C@@]2(O)CN(Cc3ccc(OCCCN4CCCCC4=O)cc3)CC[C@@H]2O)c1 585281523 KVYJZUFNEPYNAQ-XCZPVHLTSA-N 482.621 3.153 0 40 JGAB CC(=O)N1CCCCCCCN(C(=O)CCNS(=O)(=O)c2c(C)noc2C)Cc2ccccc21 643553190 ACJIIKBSPOHSQR-UHFFFAOYSA-N 490.626 3.306 0 40 JGAB O=C(COc1ccccc1Cl)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554640 HBPLBXJOXMTRSW-RUZDIDTESA-N 472.969 3.238 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)CC1 644496 AOXDBEAQGBVQFC-UHFFFAOYSA-N 488.132 3.232 0 40 JGAB O=C(Cn1nnc(-c2ccc(Cn3nnc(-c4ccc(Cl)cc4)n3)cc2)n1)NCc1ccccc1 1351693 VDKMXFDHDKAPLN-UHFFFAOYSA-N 485.939 3.012 0 40 JGAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1 2153262 HUOOUVBWVWTFJT-UHFFFAOYSA-N 497.548 3.376 0 40 JGAB biogenic C[C@H]1CN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C[C@H](C)O1 2634064 DOFZVWBAVSHOSM-HOTGVXAUSA-N 452.536 3.391 0 40 JGAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCN(C(=O)c2ccco2)CC1 2778605 ROPYYOPJEWKONF-NSHDSACASA-N 463.254 3.111 0 40 JGAB CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC 4291112 BIXSAKBUBFOKFD-NRFANRHFSA-N 450.499 3.407 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 8582535 NMELWUFUCGVPBD-HXUWFJFHSA-N 484.574 3.286 0 40 JGAB COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1 8657253 ISOYZOJAUIREIZ-UHFFFAOYSA-N 474.348 3.410 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 8862253 GBXUUTIFIAWFPY-UHFFFAOYSA-N 451.486 3.321 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CC[C@H](C)Sc2ccccc21 9051834 KSHCTARRRKMJNX-QFBILLFUSA-N 476.668 3.209 0 40 JGAB COc1ccc(Cc2nnc(SCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)n2N)cc1 9056267 ZKCKGUBDZMGTHX-INIZCTEOSA-N 451.596 3.440 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)OCc1ccccc1 9060777 MWUKFNMFKHTZBE-MSOLQXFVSA-N 450.969 3.158 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1cccnc1 9130966 BCBUVAAGHRDLLG-UHFFFAOYSA-N 488.573 3.307 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cccc(Cl)c2)cc1OC 9252631 SAPYZOGNRHAOLS-UXHICEINSA-N 454.914 3.282 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCCC2)c1 9337234 ATXBNFFKCDALSM-HSZRJFAPSA-N 457.596 3.047 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1C 9390722 PZZDSZJVXVUYFH-UHFFFAOYSA-N 454.552 3.478 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 9661941 WKIXTVYAHVXMAF-FMIVXFBMSA-N 475.592 3.389 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2n[nH]c(=O)n2C[C@H]2CCCO2)cc1 9691894 SVYFQZRMRRFPOX-IFMALSPDSA-N 493.589 3.229 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cc(OC)ccc3OC)nc1=O)CCC2 9746054 PASMSNZNZAPZSN-UHFFFAOYSA-N 474.627 3.212 0 40 JGAB CC(C)c1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c2ccccc2)cc1 11328917 UOALDQKKXAUMFQ-RDOKFVIMSA-N 464.609 3.142 0 40 JGAB Cc1cccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1C 11758300 IWWSBDHKLISYNE-UHFFFAOYSA-N 467.576 3.103 0 40 JGAB O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCC1 12480287 QWFYYSYUOTXDEE-UHFFFAOYSA-N 470.936 3.220 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Cl)cc1 12548216 OKEBOQHGUHKGNG-FQEVSTJZSA-N 458.971 3.305 0 40 JGAB COc1ccc(CN(C)C(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1F 12598826 PTNKISKRHSUGHU-UHFFFAOYSA-N 450.532 3.096 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12795248 XGPCPDAFUNXEOJ-OAHLLOKOSA-N 468.406 3.278 0 40 JGAB C[C@H](O)Cn1c(S[C@H](C)C(=O)NCc2ccccc2)nc2ccc(Br)cc2c1=O 12816258 HADVFSXIXHFCFR-UONOGXRCSA-N 476.396 3.337 0 40 JGAB Cc1cccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)c1C 12928221 GNBSJHITNNHNBD-LJQANCHMSA-N 462.472 3.480 0 40 JGAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12975496 GMCGKZVHQYGHOZ-UHFFFAOYSA-N 478.592 3.009 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccccc2C)NC(C)=O)CC1 13084892 SYJNRXWSZOWUBE-XMMPIXPASA-N 450.583 3.417 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 13117778 JGSHZPVFLRAUBU-YHAMSUFESA-N 494.548 3.395 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508280 YLWYNCKKEJNCJA-DEOSSOPVSA-N 479.487 3.247 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508821 FCOMYNDBFRSRMU-SANMLTNESA-N 485.544 3.171 0 40 JGAB COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccccc2N)c(OC)c1OC 13576588 MTDIMCLAYQMJSF-QNGOZBTKSA-N 461.518 3.382 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1NCCCn1ccnc1 13732755 VZVSFVMVAZTKBS-UHFFFAOYSA-N 456.480 3.237 0 40 JGAB Cc1nn(CC(=O)N(C)Cc2nc3ccccc3s2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14120289 XUZUGTNXGGJGBH-UHFFFAOYSA-N 487.607 3.182 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)C[C@H](C)O1 14253809 SMJCEDLHGXSNKM-SFTDATJTSA-N 477.671 3.403 0 40 JGAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(I)cc1 15638243 TZGLNTORKWUAFB-HNNXBMFYSA-N 450.276 3.452 0 40 JGAB CCc1cccc(NC(=O)CSc2nnc(Cc3c(C)nc4cc(C)ccn4c3=O)n2C)c1 15859228 STUTWEVDHQNWLH-UHFFFAOYSA-N 462.579 3.324 0 40 JGAB CC(C)c1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)s1 16965901 YRHBVEGYCCXWTQ-VXGBXAGGSA-N 458.993 3.365 0 40 JGAB COC(=O)[C@](Cc1cc(OC)c(OC)c(OC)c1)(NC(=O)c1ccccc1)P(=O)(OC)OC 17211147 GNYIUMVGFLUOIK-JOCHJYFZSA-N 481.438 3.040 0 40 JGAB O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 19624880 KSQVUCKITVDNJT-SFHVURJKSA-N 493.894 3.033 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 19862721 JNSOAQSCARXTGJ-URZJWIJPSA-N 450.539 3.022 0 40 JGAB COc1cc(C(=O)N[C@H](C)c2ccc(Br)cc2)c(N(C)S(C)(=O)=O)cc1OC 20030142 IWNNTSMZIILFQH-GFCCVEGCSA-N 471.373 3.353 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 20107618 HDBDAUBTOKDSED-UHFFFAOYSA-N 483.395 3.498 0 40 JGAB CSc1nc(NC[C@H](C)O)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20439387 GGUGVHVULAWERQ-LBPRGKRZSA-N 475.640 3.442 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(CCOc2ccccc2)CC1 22186625 ZGWJEXGSOXPVLV-UHFFFAOYSA-N 471.623 3.088 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1 22789755 CLQHCSQLGPPMSE-OALUTQOASA-N 479.650 3.274 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1 22917524 PIUWZPWDRMFQFU-UHFFFAOYSA-N 479.046 3.127 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc(OC(F)F)cc3)CC2=O)cc1 23116962 VTSUBDCRCPZTTE-OAHLLOKOSA-N 481.521 3.310 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2)C[C@@H](C)O1 23738711 IDJPSPWAJSOEOE-JXALWOEJSA-N 471.623 3.051 0 40 JGAB Cc1oc2ncn(C)c(=O)c2c1C(=O)OCc1nnc(-c2ccc(Br)s2)o1 24176210 GKBYIQDRXLSQCA-UHFFFAOYSA-N 451.258 3.066 0 40 JGAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)CC2)c1C 24613091 AXXLBQRCLLBMJO-UHFFFAOYSA-N 473.614 3.333 0 40 JGAB COCCN(CC(=O)Nc1cccc(C)c1C)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O 24829863 URRKALOUEPGFQB-NRFANRHFSA-N 457.958 3.484 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCC(C(N)=O)CC3)nn1-c1ccc(Cl)cc1)C2 32093559 PNLGYTBRRAJBCG-UHFFFAOYSA-N 480.952 3.452 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cc3ccccc3o2)CC1 32740943 IHNZHLFRGIJBGG-INIZCTEOSA-N 470.547 3.498 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)CC2=O)cc1F 32903538 LPOMARHVDSSPKB-HNNXBMFYSA-N 450.474 3.050 0 40 JGAB COc1ccc(OC)c(CNC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)c1 33296772 AIFDLVKPIRRPFP-UHFFFAOYSA-N 450.495 3.053 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCc1csc(-c2ccsc2)n1 39983788 LOPWBUXNAHDDBI-UHFFFAOYSA-N 480.589 3.445 0 40 JGAB CCCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(N4CCS(=O)(=O)CC4)c3)CC2=O)cc1 40151773 PBAUCISYUCZOQS-IBGZPJMESA-N 487.597 3.395 0 40 JGAB Cc1ccc(-n2ccn3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3c2=O)cc1C 46047457 OPJDMKAKGOHVIZ-UHFFFAOYSA-N 492.580 3.077 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)cc3)c2=O)c1 57486438 DONCRAKNCDWRMO-UHFFFAOYSA-N 465.531 3.319 0 40 JGAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)N1CCc2ccccc21 57504754 HMVCQCRXNIFHDR-UHFFFAOYSA-N 461.499 3.448 0 40 JGAB COc1ccc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1CN1CCCC1 57773354 QVUHJSOHCBDTBD-UHFFFAOYSA-N 478.593 3.076 0 40 JGAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCCN(Cc2ccc(Cl)cc2)CC1 59368977 VOXNVTSDVNKVKB-SFHVURJKSA-N 455.942 3.156 0 40 JGAB O=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 84600660 NYASRVQSHXPWEH-UHFFFAOYSA-N 489.903 3.273 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222628786 OSXLANLYLVIERH-LJQANCHMSA-N 477.602 3.152 0 40 JGAB C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 222721263 MXPWTYQEQPHTGU-KSSFIOAISA-N 450.944 3.142 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222879767 WTMIROUVHYEKPK-HXUWFJFHSA-N 497.592 3.227 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223111656 RFQVIRNHKASTOD-IAGOWNOFSA-N 481.565 3.063 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223131528 OIIRPRUSCKGMBD-IAGOWNOFSA-N 498.020 3.432 0 40 JGAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)C1 223877020 WQPFDDVIXQFSQU-GFCCVEGCSA-N 492.454 3.498 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224065372 KCIHWFZGLIIARP-XPWALMASSA-N 467.610 3.094 0 40 JGAB CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224403867 OUSPPYWLFHVZHE-NRFANRHFSA-N 476.595 3.222 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(CN3CCCCC3)c2)cc1 224702747 VEWPKOJKBDKJMI-UHFFFAOYSA-N 461.653 3.331 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)s1)c1ccc(Cl)cc1 225530512 DNMYKNCZPIYUON-UHFFFAOYSA-N 477.955 3.371 0 40 JGAB CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(F)cc1 226056598 LOVVLFAFEURWOD-UHFFFAOYSA-N 464.950 3.266 0 40 JGAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3 245230437 RMGBVVGIUKATAS-SMFSEKIUSA-N 479.602 3.261 0 40 JGAB O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@H](Cc2cccc3occc23)C1 257252816 JWFDIIVRRNTUAN-OAQYLSRUSA-N 464.562 3.475 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CCN2C)c1 257307509 SYYLQOSEZVGUDW-RUZDIDTESA-N 457.578 3.491 0 40 JGAB Cc1nc(CC2CCN(S(=O)(=O)N3CCCCC3)CC2)cc(Nc2ncc(C)s2)n1 257324100 WNEGDTWPUHDHGH-UHFFFAOYSA-N 450.634 3.279 0 40 JGAB CCCc1ccc(C(=O)N2CC[C@@H]3Cn4c(nn(CC5CCCCC5)c(=O)c4=O)[C@@H]3C2)cc1 306139932 UEIUBWAOOBAVFL-FGZHOGPDSA-N 450.583 3.197 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1C 408556460 CUNPGOABSHAESK-HXUWFJFHSA-N 489.613 3.282 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408638410 CCGWLXQZMGSNDI-VRAFFPSXSA-N 474.513 3.189 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1Cl 408658790 IWYCMLLVXZNCMR-MFRYECHYSA-N 450.878 3.447 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1 408667173 RUOGDARZUMQCKT-BMHXQBNDSA-N 450.878 3.447 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3OC)C2)cc1Cl 409393834 YPXANUWZYUMQOL-INIZCTEOSA-N 452.960 3.074 0 40 JGAB CN(C)CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(N2C(=O)CNC2=O)c1 520442468 LMIZGYRHKOSWHK-UHFFFAOYSA-N 463.460 3.357 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCn1ccnc1C 585273636 STXICDSYDJDTAU-SANMLTNESA-N 485.556 3.061 0 40 JGAB O=C(c1ccccc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577852 GPELMQXJPMTZRS-IZZNHLLZSA-N 494.632 3.250 0 40 JGAB CN(Cc1cnc2n1CCOC21CCN(C(=O)c2ccnc(C(F)(F)F)c2)CC1)CC1CC1 1565555745 GQIDHOKDVXYPDZ-UHFFFAOYSA-N 463.504 3.300 0 40 JGAB Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCNCCC(=O)OC(C)(C)C 1570001179 FWITXVFMUPJSAJ-AQTBWJFISA-N 470.545 3.315 0 40 JGAB CCCN1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 911741 CXICHSIMUYVIPT-RUZDIDTESA-N 487.608 3.079 0 40 JGAB CC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373721 POQJOMURPPBAIA-UHFFFAOYSA-N 478.528 3.382 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC 2261633 ONJROAVACJJJDY-HQJZQGHHSA-N 460.555 3.472 0 40 JGAB Cc1c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 2624999 RECNXEDJLSKKQJ-OAQYLSRUSA-N 456.502 3.283 0 40 JGAB COc1ccc(CCNC(=S)N(CCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC 6410197 NKTBXYNNSIHXOY-UHFFFAOYSA-N 469.607 3.074 0 40 JGAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@@H]2C(=O)C(C)(C)C 8993127 BIPVQWBYYQKCLN-YRXWBPOGSA-N 475.383 3.286 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 9125397 SFLSTXKEAMOHKO-QFIPXVFZSA-N 499.633 3.348 0 40 JGAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)nnc2N2CCCC2)cc1 9217675 YPJIBSIFFKKYIA-UHFFFAOYSA-N 497.646 3.473 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccncc1 9410957 DBKVFMSLJLIWCO-MTSNRIFQSA-N 466.607 3.277 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2=O)cc1 9492470 RDCZQTQSJAOUHP-KRWDZBQOSA-N 483.546 3.148 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1 9525868 HVRCGZWVIAUETQ-IBGZPJMESA-N 452.507 3.405 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2[C@@H]2CCCC[C@H]2C)cc1 9545639 SDTVEPUVESWPBK-SZVBFZGTSA-N 478.640 3.100 0 40 JGAB O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9742505 BPPCATSWSRXERZ-HXUWFJFHSA-N 483.564 3.152 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 9745753 YKIGAWAVIBFTFP-FQEVSTJZSA-N 473.595 3.000 0 40 JGAB O=S(=O)(c1ccc(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)nc1)N1CCCC1 9910224 XJWFBCWJEGXYEK-UHFFFAOYSA-N 469.636 3.312 0 40 JGAB NC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187208 DPSPCSZUHDMJKE-NSHDSACASA-N 453.929 3.038 0 40 JGAB CCOc1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1OCCOc1ccccc1 10219073 NMXVMZCTKAPKAA-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)o2)c1 10220709 GXJIZFPSRMQOGL-UHFFFAOYSA-N 468.491 3.411 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)s2)c1 10267657 HAGNREDUDCXGEH-UHFFFAOYSA-N 479.609 3.271 0 40 JGAB COc1ccc(-c2nonc2NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)cc1OC 11914791 DWTBUWNPOCYJHW-UHFFFAOYSA-N 453.842 3.205 0 40 JGAB CCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OCC)cc1C 12420576 UMCJMMKVAQHZJG-UHFFFAOYSA-N 462.568 3.028 0 40 JGAB O=C(O)C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12480934 JVNLCFZTXCDOOR-MYGLTJDJSA-N 484.641 3.113 0 40 JGAB biogenic,in-vitro CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccc(Br)s4)CC3)nc12 12494416 BDCWVEXOVRQJKF-UHFFFAOYSA-N 486.438 3.486 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1c(F)cc(F)cc1Br 12552173 GFSRFNCEWMSLDW-LBPRGKRZSA-N 475.311 3.437 0 40 JGAB CCCCOc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1OCC 12555536 HJLXEABUCOYVHM-UHFFFAOYSA-N 478.567 3.310 0 40 JGAB COC(=O)c1ccc(OCC(=O)N(C)CCOc2ccc(Br)cc2)c(OC)c1 12773597 NRSLPMDMWJXJTB-UHFFFAOYSA-N 452.301 3.161 0 40 JGAB COc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1Cl 12920939 SMACIHYLOWSZRD-UHFFFAOYSA-N 454.980 3.221 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CCC2 13062656 GQIMFGCWFDNKLJ-MRXNPFEDSA-N 474.560 3.398 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13109611 YYKMISLVLJITCK-UHFFFAOYSA-N 468.579 3.081 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509204 HHMNCGMXHHDKKD-AREMUKBSSA-N 487.560 3.285 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(C)(=O)=O 13681873 NEWZGDYOMNGNIK-UHFFFAOYSA-N 464.975 3.024 0 40 JGAB COc1cc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4)C3)s2)cc(OC)c1OC 13944339 LBRAPNFRZGBJBT-CQSZACIVSA-N 454.508 3.337 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN(C)C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)c1 14168452 PIAKKSGJGWSULL-UHFFFAOYSA-N 496.615 3.204 0 40 JGAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[C@H]2CCCC[C@@H]2C1 21905555 AZWJIBGYAOQMFU-RTBURBONSA-N 450.601 3.335 0 40 JGAB CCOc1cc(CN[C@@H](C)[C@@H](O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C 22357831 XLEWGYXRWTZRHZ-LHSJRXKWSA-N 481.387 3.232 0 40 JGAB COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c1=O 23126695 CIJMDWBCRKHLBM-UHFFFAOYSA-N 471.311 3.061 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OCc1ccccc1 23818922 OFELEODGRFOJDK-UHFFFAOYSA-N 465.550 3.391 0 40 JGAB CCN(CC)[C@@H](CNC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(C)C 24709502 TWUHKFIWXRTVEW-FQEVSTJZSA-N 467.657 3.435 0 40 JGAB O=C(NCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 26108810 PZGJNGJZBBFHAD-UHFFFAOYSA-N 462.443 3.137 0 40 JGAB C[C@]1(CSc2ccccc2C(=O)O[C@@H](C(=O)N2CCCCC2)c2ccccc2)NC(=O)NC1=O 28063863 GASBJYSCVWHRIW-CJFMBICVSA-N 481.574 3.287 0 40 JGAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1 30804085 BZLCUFNQSILXOU-UHFFFAOYSA-N 469.593 3.386 0 40 JGAB Cc1noc(C)c1COC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 32741716 WNFOVAVYPOKZHI-LJQANCHMSA-N 470.551 3.461 0 40 JGAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 32809450 ADJLARZKYHIRQQ-NHCUHLMSSA-N 469.582 3.374 0 40 JGAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2I)CC1 34687920 QRWADONMFPWKKR-UHFFFAOYSA-N 480.375 3.170 0 40 JGAB CCOC(=O)[C@H]1[C@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=O)N[C@]1(O)C(F)(F)F 35026063 MMFAIGOZFPEUFP-JKIFEVAISA-N 477.233 3.493 0 40 JGAB CCOc1cc(CN[C@H](C)c2ccccc2)cc(I)c1OCC(N)=O 36612880 NEEATMLVSVAKFL-CYBMUJFWSA-N 454.308 3.405 0 40 JGAB COC(=O)c1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)cc1 41086106 HDYJIPZSJQFYOR-UHFFFAOYSA-N 468.520 3.269 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)cc1 48368863 BLLSEKXWBQFMCE-OAQYLSRUSA-N 466.460 3.103 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2ncn3nc(-c4cc(C)ccc4C)cc3c2=O)cc1Cl 51317074 FUPDHIXPZROZOP-UHFFFAOYSA-N 467.913 3.484 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 57640852 CXQBSZSHJMHUPM-QFIPXVFZSA-N 490.564 3.352 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N[C@H](C)CCc2ccccc2)c1=O 67205555 XCGMKBHXXWKBSB-GOSISDBHSA-N 477.586 3.419 0 40 JGAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc2N)cc1 71771708 MJVRUUVVFDZOMB-UHFFFAOYSA-N 475.615 3.462 0 40 JGAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1Cl 113480951 GKIKILABIISJAO-IJDCCNJMSA-N 460.895 3.352 0 40 JGAB CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)C)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 204196035 QRBOUAQFSFWZNI-UHFFFAOYSA-N 497.002 3.102 0 40 JGAB Cc1cc(OCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2c3c(c(=O)oc2c1)CCCC3 208174126 GVHPMBPTSHBPNN-ZWKOTPCHSA-N 460.530 3.167 0 40 JGAB C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 211762890 JNJCOUIAJPRCEQ-QVKFZJNVSA-N 498.532 3.435 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222914253 QESMOJZHZKNSSA-QHCPKHFHSA-N 473.639 3.136 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222935187 NLOMFBZIRCSKIL-QFIPXVFZSA-N 459.612 3.129 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)sc2c1CCCC2 223353763 HXVULBVIMKOXNH-SFHVURJKSA-N 450.582 3.375 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccccc2)cc1 223719158 RYUKZOARQDUQEW-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1Cl 224051993 HIJGSRIOWUPZKP-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB CSc1cccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224842931 MEHNOABWRHTPGP-UHFFFAOYSA-N 461.653 3.477 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224988532 BELHYASOXOMZGQ-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 257215946 CSJSVCSPCQNNDZ-UHFFFAOYSA-N 458.914 3.344 0 40 JGAB CCOc1cc(CN2CCC[C@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccc1OCC(=O)O 257243041 IFGSMZNVZNCGSH-QGZVFWFLSA-N 451.527 3.184 0 40 JGAB CN1C(=O)CCC[C@]12CN(C(=O)C1(C)CCN(c3ncccn3)CC1)C[C@H]2c1ccc(F)cc1 257256050 KJWWBFMLKVIGIN-HFZDXXHNSA-N 465.573 3.229 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1C 408558486 JIDMPNVTQICJHH-UHFFFAOYSA-N 489.613 3.282 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccc2c(c1)OCCO2 408589821 GAENJDIEBIFARS-UHFFFAOYSA-N 466.943 3.350 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 408593997 RIRQKQJVFLUWFV-UHFFFAOYSA-N 475.586 3.036 0 40 JGAB COC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 408736813 IIEQOBGLIULUHP-XMMPIXPASA-N 469.541 3.317 0 40 JGAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCCC(=O)O)Cc2cc(F)ccc21 643572637 KIKSBFSAOMUYLW-UHFFFAOYSA-N 479.593 3.140 0 40 JGAB Cc1cc(C)cc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167339 ODCHSDFVQVZBKR-DEOSSOPVSA-N 475.589 3.005 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 982705 PPXAHYRUKJNZSL-CQSZACIVSA-N 482.400 3.382 0 40 JGAB CCN(CC)C(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(F)cc1 1222272 QOQYMMDFADMHGC-UHFFFAOYSA-N 457.531 3.389 0 40 JGAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O 2618692 OOWHAFSRJGTPCC-UHFFFAOYSA-N 459.955 3.307 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 3263158 ORPSRORXELMPOX-GOSISDBHSA-N 456.545 3.274 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2CCc2ccccc2)c1 3280729 RWTFBXHFXVMBBA-UHFFFAOYSA-N 487.651 3.056 0 40 JGAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)c(=O)n(-c2ccccc2)n1C 3359907 XSERRWMANPHCFX-CQSZACIVSA-N 479.518 3.382 0 40 JGAB O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1cccs1 3365003 MWKBIXQEAIDADK-UHFFFAOYSA-N 485.543 3.076 0 40 JGAB O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]12 4222884 SJRPGFCTGNXXRD-WJFTUGDTSA-N 465.428 3.288 0 40 JGAB biogenic,in-vitro CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c2c1 6144314 GHWZXUOJBFJWLB-UHFFFAOYSA-N 495.026 3.240 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 8756798 RSVYNKFNOBAWFN-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCCCCC3=O)CC2)cc1 8861382 FOFFWUFDKXFCTR-FQEVSTJZSA-N 478.659 3.009 0 40 JGAB O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1CCc1ccccc1 9089656 XFTBJBQROXESQF-IRPSRAIASA-N 480.568 3.245 0 40 JGAB biogenic O=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccccc1C(=O)c1ccccc1 9112952 KMXDWFQYYPEBFP-UHFFFAOYSA-N 462.527 3.121 0 40 JGAB O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)Nc1ncc(Cl)cc1Cl 9245117 PHUQXZPMNCBJBY-JOCHJYFZSA-N 489.315 3.012 0 40 JGAB C[C@@H]1CC(=O)c2c(OCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc(F)c21 9376661 IDJOWBJSFMFPPJ-CQSZACIVSA-N 480.945 3.081 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)c(OC)c1 9412783 HRRJNZRNKZCYED-HNNXBMFYSA-N 486.550 3.427 0 40 JGAB COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)cc1 9435721 OGBTXWYUPRCYQA-NXYIIZBXSA-N 494.544 3.203 0 40 JGAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9477457 YIHGCAKDGSIWTM-NRFANRHFSA-N 498.674 3.150 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)ccc2C)c(C)c1 9509993 ZFAWRCYCWFBLLU-UHFFFAOYSA-N 492.557 3.055 0 40 JGAB CCCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O 9584777 HBPURCBCUBGRBB-GFCCVEGCSA-N 480.999 3.227 0 40 JGAB O=C(CCCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9728569 RKVSUJUBQPAPDK-UHFFFAOYSA-N 450.601 3.431 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)ccc1F 9748672 NACAUSNPDQZMLA-LJQANCHMSA-N 475.586 3.439 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)c2ccc(Br)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 9796520 DAXRAFWBWKJFQX-UHFFFAOYSA-N 495.333 3.370 0 40 JGAB Cc1ccc(-c2nc3c4ccccc4nc(SCC(=O)N4CCC(C(N)=O)CC4)n3n2)cc1 9939867 JMOKMGIOHJJTGU-UHFFFAOYSA-N 460.563 3.069 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c1 12108274 VGIMNUORNADQDI-HKUYNNGSSA-N 489.642 3.434 0 40 JGAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(O)cc1 12473789 DWLIIBRXMWCWCP-NRFANRHFSA-N 495.605 3.389 0 40 JGAB C[C@H]1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)C[C@H](C)O1 12520906 UCNBXBLBSWUQLJ-KBPBESRZSA-N 453.358 3.499 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 12602467 YDBNQLGGJIQNDN-OAQYLSRUSA-N 456.543 3.253 0 40 JGAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)c(=O)c12 12853217 CKNGWHQAHPBLTN-SFHVURJKSA-N 497.598 3.242 0 40 JGAB C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12874167 YBNDLALHDCJUOU-HNNXBMFYSA-N 473.580 3.426 0 40 JGAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cn2nc(-c3ccccc3)[nH]c2=S)CC1 13071721 MGEQZNHXSJJIJE-UHFFFAOYSA-N 469.636 3.450 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccc4ccccc4c3)CC2)cc1 13141274 JNCMNDWZUKEBNJ-UHFFFAOYSA-N 498.626 3.317 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)O[C@H](C)C(=O)NCC(F)(F)F)cc2)c1 13159197 KYPZFTBUJKHDOZ-CQSZACIVSA-N 459.442 3.295 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13678642 FGSXQWJPJILKKM-AWEZNQCLSA-N 470.378 3.273 0 40 JGAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 14250183 NCVATDVAEKXSNJ-UHFFFAOYSA-N 476.396 3.396 0 40 JGAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cc(-c2ccc(Cl)cc2)on1 14322685 AKMHMQUJUSLYLD-UHFFFAOYSA-N 475.954 3.087 0 40 JGAB O=C(C(Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)N1CCOCC1)N1CCOCC1 16492133 YYHWGCYEBDFHAV-UHFFFAOYSA-N 493.585 3.187 0 40 JGAB Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(O)c3cnn(CCO)c3n2)cc1 16837856 POEFQGCICGKVEP-SFHVURJKSA-N 494.602 3.364 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1Cl 16842178 RBZPWQWBENDKGF-UHFFFAOYSA-N 470.985 3.346 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(Cn2nc3sc4ccccc4n3c2=S)CC1 17519658 WYMJTFQLOVPAOU-UHFFFAOYSA-N 478.625 3.039 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@H](C)C(=O)Nc3ccc(OC)cc3)nc2c1 18437886 FCBKSMRKAMAZRB-DNVCBOLYSA-N 497.573 3.490 0 40 JGAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCN(C(=O)C(C)C)CC2)n3C)c1 20623579 NEWOUXAPDNXJOC-UHFFFAOYSA-N 463.582 3.199 0 40 JGAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)S(C)(=O)=O)cc1 22231745 PGOLSKCBGBQIGW-UHFFFAOYSA-N 467.547 3.078 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(N2CCCC2=O)cc1 22513424 HHMUDOYQQFOTRA-UHFFFAOYSA-N 471.579 3.495 0 40 JGAB Cc1cc(CN2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3)CC2)no1 22788110 ZNJUGBWLHCKZIW-UHFFFAOYSA-N 451.502 3.131 0 40 JGAB CCCCCn1c(CCC(=O)Nc2cccnc2-n2cccn2)nc2c1c(=O)[nH]c(=O)n2CCCC 23177274 ZDGKSJUCOCILGY-UHFFFAOYSA-N 492.584 3.029 0 40 JGAB COc1ccccc1N1CCN(C[C@H](O)COc2c(F)cc(Br)cc2F)CC1 23224666 ICWJQYTVIXTYHB-HNNXBMFYSA-N 457.315 3.298 0 40 JGAB Cc1sc2nc(CSc3nc4ccccc4c(=O)n3CCCN3CCOCC3)[nH]c(=O)c2c1C 23295798 CKWIMWJSAGIEJR-UHFFFAOYSA-N 497.646 3.326 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(Cc2ccccc2)CC1 23679968 NJGNWOZPPXUVEI-HXUWFJFHSA-N 462.015 3.085 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 23826525 KEHFIHDIRSEFCB-AWEZNQCLSA-N 462.344 3.426 0 40 JGAB COc1ccc(-c2noc(CN3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)n2)cc1OC 24510736 KJYHDQJGKPKPBE-UHFFFAOYSA-N 484.578 3.491 0 40 JGAB COc1ccc(N[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 28853071 DPOVDAKSNVCIJF-MRXNPFEDSA-N 457.552 3.189 0 40 JGAB COC[C@H]1CCCN1C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 30884078 MQSRAMOLPPUMDY-FMVNWGCPSA-N 471.642 3.277 0 40 JGAB biogenic,in-vitro COc1ccc(C(=O)Nc2cccnc2-n2cccn2)cc1S(=O)(=O)N1CCCC[C@@H]1C 31533339 AGQQKYVYTHOPIX-INIZCTEOSA-N 455.540 3.091 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1 31749178 XSTPLLOZNIQOGI-DEOSSOPVSA-N 468.579 3.255 0 40 JGAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1 31789077 REHATBFOQNUBCR-NRFANRHFSA-N 466.365 3.472 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)Nc1cccc(Cl)c1 32640157 YCJUQTBQIPFSKX-DOTOQJQBSA-N 471.938 3.332 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@@H](C)C(=O)O)c(Cl)c3)C2=O)o1 35147989 IFCLARBCIUTAKX-VUPJLDGMSA-N 483.260 3.318 0 40 JGAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)N1CCC(Cc2ccccc2)CC1 35506057 FIKADTFMZHZVJT-UHFFFAOYSA-N 470.529 3.373 0 40 JGAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F 36585505 VIGUUJUOLFZSDR-WBVHZDCISA-N 485.379 3.263 0 40 JGAB Cc1cccc(CSCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 38851679 OMZHTXXWTFYKNN-IBGZPJMESA-N 455.001 3.225 0 40 JGAB COc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)c1 41078143 DJVMMIIVGZCFBK-UHFFFAOYSA-N 476.562 3.489 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)C1 57290216 PBJWTAVATJILKF-FGZHOGPDSA-N 489.620 3.176 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1F 57494104 FDPJDWBEXBFNBS-UHFFFAOYSA-N 459.524 3.315 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cn(C)nc1-c1cccnc1 58157153 BNTUCRALGQKPSS-UHFFFAOYSA-N 469.567 3.308 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(OC[C@@H]4CCCO4)cc3)CC2)c1C 58161310 WDLCYMYBRDTYFL-QHCPKHFHSA-N 451.567 3.258 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1 64986305 MWYQBZFQDNVMEC-HSZRJFAPSA-N 496.541 3.385 0 40 JGAB COc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1OC 67225753 IZEGWAHBCIWSEZ-UHFFFAOYSA-N 465.535 3.145 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCC(N3CCCCC3)CC2)nc1N 67336237 IOVWIIZTCBCUJL-UHFFFAOYSA-N 466.007 3.008 0 40 JGAB Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1F 67338186 MUOCOJXPXPPCEW-UHFFFAOYSA-N 485.585 3.248 0 40 JGAB CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cc(OC)c(OC)c(OC)c1 71745217 PLUKWBZLMPZFFN-DEOSSOPVSA-N 453.495 3.040 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1c(Cl)cccc1Cl 96306427 QOASQMWHCYMWQD-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1C 101989780 XHVLNNJKPZNCMF-KDURUIRLSA-N 497.573 3.084 0 40 JGAB C[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 103061481 SSCGIBCSMFJKJK-RTXFEEFZSA-N 458.820 3.180 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CC[C@]34C)c2)n[nH]1 108534440 TYSLPSQHLCVAKP-RUZDIDTESA-N 458.522 3.498 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222440217 HYHFXKBGYXMCLC-JOCHJYFZSA-N 495.592 3.371 0 40 JGAB CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222961535 PEUYHCAPVKJVLJ-LJQANCHMSA-N 472.582 3.215 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223853550 AGHJLCNSANFPGX-SFHVURJKSA-N 478.636 3.454 0 40 JGAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224365780 ASRPJRXGQXGRKP-UHFFFAOYSA-N 481.412 3.186 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225230058 BJXZHNKYVHXNFZ-JKSUJKDBSA-N 499.555 3.202 0 40 JGAB CCOc1ccc(CNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 225574955 OJGPIYJVLVFHFG-AWEZNQCLSA-N 456.511 3.233 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)N3CCC[C@H](N(C)S(=O)(=O)Cc4ccccc4)CC3)cn2)n1 257219320 DGJYRLFMFSCJLK-QHCPKHFHSA-N 481.622 3.341 0 40 JGAB COc1ccccc1Oc1cncc([C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)n1 257311028 UHQABNSVDQMMGE-LJQANCHMSA-N 462.554 3.284 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 408590493 HNLIZSBJHSXWAF-INIZCTEOSA-N 485.528 3.038 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 408768271 VQBYLEPCJSEDJW-PZNLSKEWSA-N 483.565 3.377 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1cccs1 408783554 OQEQHMNEEXALCL-QUHSPFQSSA-N 471.604 3.299 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccnc2)cc1Cl 409388551 DMWWYZWBCNQSQE-UHFFFAOYSA-N 473.982 3.293 0 40 JGAB O[C@@H]1[C@@H](NC2CCC(F)(F)CC2)CO[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 514288594 IXXDNXZMYPMENU-SLFFLAALSA-N 463.491 3.123 0 40 JGAB biogenic,in-vitro COc1cc([C@@H](CC(=O)NCCn2cnc3ccccc32)c2oc(C)cc(=O)c2O)ccc1O 524729352 PNEIAFPQDKQAOZ-QGZVFWFLSA-N 463.490 3.056 0 40 JGAB biogenic Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)c1 585270431 JQJVASKXJFPUBJ-AREMUKBSSA-N 489.012 3.292 0 40 JGAB Cc1ccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4c(C)ccc(C)c4C)C3)CC2)cc1 585281768 AOMMJVCFGFBKFP-MUUNZHRXSA-N 468.638 3.394 0 40 JGAB Cc1ccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)c(Cl)c4)C3)CC2)cc1 585282720 NDYWFLYJXSWJHZ-RUZDIDTESA-N 478.992 3.261 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCCn1ccnc1 2037946931 GIEWWKOQSATUJF-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB COc1cc2c(=O)c(-c3ccc(OC(=O)[C@H](C)OC)cc3)coc2cc1OC(=O)[C@H](C)OC 2060997148 JDVXDRPRRZOKFZ-KBPBESRZSA-N 456.447 3.349 0 40 JGAB CCOC(=O)[C@H]1[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@]1(O)C(F)(F)F 946530 PVCKRXDGCPPNLP-FUHIMQAGSA-N 454.470 3.215 0 40 JGAB COc1cc([C@@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCO)cc(Br)c1O 2352516 SKMCCTLVJIGTJR-QGZVFWFLSA-N 474.307 3.424 0 40 JGAB COc1cc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)cc(OC)c1 2690385 BAYSKCBERDJKGC-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB NC[C@H](O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 5854606 QIFZMQVMPGNKDL-ZDUSSCGKSA-N 497.070 3.386 0 40 JGAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC[C@H]2CCCO2)cc1 6239770 GKYQJYCGMWMRIO-HXUWFJFHSA-N 481.574 3.321 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6548912 DMQSOUZOACCKLY-VWLOTQADSA-N 499.575 3.465 0 40 JGAB COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)cc2c1 8666672 BMFGTCNGIBWFAW-QFIPXVFZSA-N 478.528 3.304 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)OC(C)(C)C)N2N=Cc4ccccc4[C@@H]32)cc1 8743451 KKTORYBZOWYPJS-LRSLUSHPSA-N 459.502 3.110 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9283249 QGRSPZCURWMPPK-IEBWSBKVSA-N 485.631 3.292 0 40 JGAB COc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)[C@H]3C(C)C)nc2c1 9289288 KROOHLONBUCLBZ-NRFANRHFSA-N 474.608 3.179 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C)cc1 9302357 CGLQEGZVSBSCAQ-LBPRGKRZSA-N 460.585 3.119 0 40 JGAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 9349184 LESCIWFHBJQUGZ-UHFFFAOYSA-N 477.558 3.472 0 40 JGAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1 9409032 XQDBPKGBFSSDKB-IBGZPJMESA-N 474.311 3.451 0 40 JGAB Cc1ccc(C(=O)NCC(=O)OCc2ccc(COC(=O)CNC(=O)c3ccc(C)cc3)cc2)cc1 9442771 PDTXUXXTYUNRDM-UHFFFAOYSA-N 488.540 3.250 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1N1CCOCC1 9468634 JRCDWLVEJGRYDN-SFHVURJKSA-N 492.605 3.268 0 40 JGAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1ccccc1 9492622 GUKRNPBKULSDDR-UHFFFAOYSA-N 492.550 3.440 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1 9493526 GXIJGKPESVETEE-UHFFFAOYSA-N 457.552 3.249 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9495975 CDDNQEOEPYRZHF-UHFFFAOYSA-N 478.618 3.184 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 9741094 UFIGTUPCQLAMEV-FQEVSTJZSA-N 453.513 3.229 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2F)c(C)c1 9746396 YUKCUKMNIVIPCI-NRFANRHFSA-N 489.613 3.117 0 40 JGAB CSc1nc(C)c(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)s1 9752538 RFVUNESVRDAWMI-UHFFFAOYSA-N 479.571 3.268 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4ccccc43)CC2)cc1OC 9956451 ZEICAJLDGUOYNR-LJQANCHMSA-N 476.620 3.458 0 40 JGAB Cc1ccc(S(=O)(=O)C2(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)CCCC2)cc1C 10489225 VAOVGUUTGNKPQC-UHFFFAOYSA-N 494.573 3.028 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccc(N2CCCC2=O)cc1 12538018 NIRXAAHETHVVPG-RGEXLXHISA-N 453.495 3.419 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1 12552308 XQNSUBKJGIAELC-UHFFFAOYSA-N 481.574 3.193 0 40 JGAB O=C(c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1)N1CCN(C(=O)c2ccco2)CC1 12558618 QZCVHVDUJRAZJL-UHFFFAOYSA-N 478.505 3.379 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)cc1 12580140 RCRMSSYIYDUEMD-JOCHJYFZSA-N 470.570 3.174 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 12587156 XFAHFVMEEGKLHH-DEOSSOPVSA-N 478.593 3.291 0 40 JGAB Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 12708793 HMLIEVJOXFIONN-JTYJAPAGSA-N 489.613 3.466 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)NCC(=O)Nc3cccc(C)c3C)o2)c(OC)c1 12972676 NILWMWXTHPHUSC-UHFFFAOYSA-N 456.524 3.218 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1S(=O)(=O)NC1CC1 12974952 WWXFLSAHHZNYCZ-GFCCVEGCSA-N 453.358 3.389 0 40 JGAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 14271635 MTPFHYLZZNOCHT-UHFFFAOYSA-N 454.596 3.192 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCC3)CC2)cc1 15609657 NNVXXHYCOZEJAM-UHFFFAOYSA-N 455.580 3.270 0 40 JGAB C[C@@]12N=c3s/c(=C\c4ccc(F)cc4)c(=O)n3[C@@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 16740723 XAJFBXDHJJFSFZ-SFGBUBSXSA-N 485.540 3.464 0 40 JGAB CCN1c2nc3ccccn3c(=O)c2C[C@]2(C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)[C@H]1C 17058713 JPBXXTVOAJVXEF-SHACYNPGSA-N 479.924 3.224 0 40 JGAB CCOc1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)O[C@H](C)C2 17520600 KTHCTPSSRLFMID-OAHLLOKOSA-N 468.597 3.240 0 40 JGAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 19925905 DSPCCWKGAKABLT-UHFFFAOYSA-N 483.978 3.305 0 40 JGAB CSc1nc(N2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 19933602 WLHXILUDJHFESA-UHFFFAOYSA-N 487.651 3.486 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 20048185 UTWGNNIHHIHZSN-AWEZNQCLSA-N 455.374 3.491 0 40 JGAB Cc1ccccc1[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 20458136 GWSUQNRRUOCYHV-RUZDIDTESA-N 466.559 3.438 0 40 JGAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20567207 KDSKQPRUCKOGCE-ZUVQJFRASA-N 460.509 3.070 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1C[C@@H]1COc2ccccc2O1 21135567 KSNXKOZUMKPWME-LJQANCHMSA-N 464.518 3.389 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)s1 21762186 APTMJMNGDFQCER-UHFFFAOYSA-N 486.369 3.009 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 22229436 AHJKAFSJEAGJSO-UHFFFAOYSA-N 472.394 3.321 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 22350776 ALPQZDDSHXWKSA-UHFFFAOYSA-N 456.495 3.442 0 40 JGAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23956346 BRJSMHLKUUJWAT-UHFFFAOYSA-N 480.568 3.338 0 40 JGAB CC(=O)Nc1ccc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c(F)c1 23982894 HOXUKHMKCIYZHG-UHFFFAOYSA-N 493.564 3.498 0 40 JGAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 24602291 DKLBCIHKBNPDLG-UHFFFAOYSA-N 487.629 3.428 0 40 JGAB O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Br)c1 25228033 HCQWEAKUEYTKEF-UHFFFAOYSA-N 462.369 3.010 0 40 JGAB Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 26441000 YLBJBGDKDRUJNN-UHFFFAOYSA-N 498.630 3.141 0 40 JGAB COC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 26817768 BIPPHLSJYQCISK-WJFTUGDTSA-N 453.292 3.138 0 40 JGAB COc1c2c(c(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)c3c1OCO3)CCN(C)C2 32124451 OFJHVXDNFBGYKT-UHFFFAOYSA-N 465.462 3.090 0 40 JGAB biogenic COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCC[C@H]1C 34870108 MVGLTAHRBQZFJJ-MSOLQXFVSA-N 486.590 3.393 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)ccc2[nH]c1=O 35313569 OUCMGIGRSRHRSS-QHCPKHFHSA-N 467.591 3.322 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)N(Cc3ccco3)C3=CCCCC3)nc2)CC1 35362626 YAGMPXGBNAPKHJ-UHFFFAOYSA-N 490.651 3.190 0 40 JGAB CCN(CCCNC(=O)Cn1cnc2c([nH]c3cc(OC)c(OC)cc32)c1=O)c1cccc(C)c1 35423811 SXSYBEQNNMWFOM-UHFFFAOYSA-N 477.565 3.236 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 36705179 PICBTKJFPZNUFW-UHFFFAOYSA-N 468.583 3.134 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 40157370 HXEZKLKFTUROQJ-SSUIOBEFSA-N 469.538 3.433 0 40 JGAB COCCn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57615841 DGTOPHXRNDKBHS-UHFFFAOYSA-N 450.518 3.119 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 59475201 CMWKAUUJGYAODL-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(Cl)c3)NC(=O)N2)CC1 67689645 QMQWVLAVXHFSIW-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB O=C1CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1Cc1ccccc1 72321115 VPDAVFYNJNVWLA-ISKFKSNPSA-N 470.522 3.088 0 40 JGAB biogenic,in-vitro COC(=O)c1cc(NC(=O)COC(=O)c2ccc(-c3cccnc3)s2)cc(C(=O)OC)c1 83891655 WASFCLGTXJXRQX-UHFFFAOYSA-N 454.460 3.179 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C 89984767 BWLYFCRSXSATPQ-UHFFFAOYSA-N 489.638 3.295 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nnc(CCOc2ccc(Cl)cc2)s1 95116490 SEGFTCSXPMDCIH-UHFFFAOYSA-N 456.911 3.438 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102649141 WSZBCXROWLNWAN-HLQCWHFUSA-N 462.340 3.231 0 40 JGAB CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2c[nH]c3ccccc23)cc1 102943898 CPURSLGYBRXLFO-FESVNNICSA-N 482.584 3.289 0 40 JGAB COc1ccc(C2=NN(c3ccccc3)[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]23)cc1 103519366 UYUXISBWODJUMD-UPVQGACJSA-N 455.470 3.403 0 40 JGAB COc1cc([C@H](c2cc3c(cc2OC(C)=O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC 104265645 QCPLQDOLYREFLZ-HSZRJFAPSA-N 458.463 3.293 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@H](C)C(=O)OC)c(Cl)c3)C2=O)o1 107898173 WRJDYSSAAGQEKO-IIBSKXHVSA-N 497.287 3.406 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222470169 SPCHGJDXXVFCPW-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB COCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222806735 TWDVWFBVNIEMQR-QGZVFWFLSA-N 462.974 3.470 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223124912 MPHBQNCAVVBFOT-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223172792 BVRJPDDPGNXXKC-NRFANRHFSA-N 480.030 3.222 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)sc2c1CCCC2 223282652 LQCBATLFWFZKTD-UHFFFAOYSA-N 466.581 3.071 0 40 JGAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224747341 VGNCHKVFYPBJAD-QFIPXVFZSA-N 494.057 3.342 0 40 JGAB CC[C@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccc(S(C)(=O)=O)cc1 225098261 QZXGMQYVLAAMNW-HNNXBMFYSA-N 462.387 3.291 0 40 JGAB COc1ccc(CCNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225311082 BRFZLHBPKVAKAN-UHFFFAOYSA-N 460.596 3.170 0 40 JGAB CCOc1ccccc1N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 225376011 QPQQFRHAAMXVCO-UHFFFAOYSA-N 474.623 3.496 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 225475617 CBJAFBJLWLOHIV-UHFFFAOYSA-N 484.578 3.195 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(SC(C)C)s1 225488499 ZFIHBCAXDTWZNI-UHFFFAOYSA-N 456.615 3.474 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225686582 IPSUBTBHSGCICY-MRXNPFEDSA-N 499.555 3.059 0 40 JGAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(OC)cc1 257256024 KJTYHRVMPFXUHR-UHFFFAOYSA-N 468.579 3.235 0 40 JGAB Cc1cc(CN2CCC([C@]3(C)CN(Cc4ccccc4)C(=O)CO3)CC2)cc(C(=O)O)c1O 257284664 PDSDVNNZHHTXLO-SANMLTNESA-N 452.551 3.429 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CCc2cccnc2)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257323118 WIVDWUSPMOVACJ-KAHCWPQKSA-N 463.553 3.351 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2F)cc1 260899471 LFGZANBOKDXWET-SFHVURJKSA-N 470.522 3.286 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)c1 260947460 VSMYEEWEXUALIW-QGZVFWFLSA-N 464.584 3.177 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260985012 OUYGBHXNDXKTRW-PMACEKPBSA-N 489.638 3.102 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O 408548869 MMBWRPFXOQXIBT-LICLKQGHSA-N 459.296 3.402 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)cc1Cl 408594942 RJCBZWLODDXCOD-UHFFFAOYSA-N 466.987 3.464 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408596984 VMGHCWAJLGWZAQ-JXMROGBWSA-N 471.623 3.001 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409066148 HGWBHRMYUKUGTG-RPBOFIJWSA-O 457.554 3.086 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 409169411 QLTHAJHVBGOHGL-UHFFFAOYSA-N 473.986 3.375 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 409389208 GRMPEVXXWHZTIU-GFCCVEGCSA-N 461.367 3.036 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3csc(C)n3)CCO2)C1=O 643556234 IABGSADXXGFTEQ-RUZDIDTESA-N 471.623 3.246 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1nc3ccccc3n1C)C2 1549174608 MEOPPPGSFWLNEK-RUZDIDTESA-N 471.605 3.398 0 40 JGAB CC(=O)Nc1cc(C(=O)N2CCC[C@@H]3[C@H]2CC=CCc2ccccc2OCC(=O)N3C)ccn1 1615525790 LLCCCKYNPSLMEG-FGZHOGPDSA-N 462.550 3.053 0 40 JGAB Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ncc(Br)cc3Br)C2=O)c1 805208 KZCSDHMLRKEZPY-WQLSENKSSA-N 480.116 3.494 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCCCC3)n2CC)cc1 920648 BUFLJCHMYTZDRK-UHFFFAOYSA-N 465.645 3.100 0 40 JGAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(C)c1=O 2640051 YBSPQYAKNDZXFZ-UHFFFAOYSA-N 492.557 3.102 0 40 JGAB CCc1c(C)sc2nc3c(C(=O)N4CCOCC4)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c12 3418880 ALMPWUCGHISOOW-UHFFFAOYSA-N 495.532 3.328 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc(Br)cc1F 3455174 BVUAGRBFCYPTIK-UHFFFAOYSA-N 466.332 3.411 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)c(Cl)c3)n2)o1 8828614 WGBHWNATCDLAHJ-UHFFFAOYSA-N 460.897 3.126 0 40 JGAB O=C(NCC(c1ccccc1)c1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8902016 OYWQNJXEXSHJHP-UHFFFAOYSA-N 468.550 3.409 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(Cl)c3)n2C)s1 9302397 JJCPEIUBVARLBR-UHFFFAOYSA-N 465.992 3.103 0 40 JGAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9512305 WKVZVKOYIJJQIW-FQEVSTJZSA-N 471.344 3.192 0 40 JGAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1 9606188 WZAQPWSCIUTNJD-UHFFFAOYSA-N 481.043 3.217 0 40 JGAB NC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCCC2 9723872 SOPKKFPDQMUKOR-UHFFFAOYSA-N 498.026 3.043 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1 9744755 BNBNPXJJXQPTQH-OAQYLSRUSA-N 457.596 3.300 0 40 JGAB C[C@@H](Sc1nc2ncccn2n1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9833819 XJTQAHKXWDFRDU-CYBMUJFWSA-N 481.003 3.072 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)C1=CCCCC1 9862739 QSPVZJSVPRVGKG-UHFFFAOYSA-N 460.552 3.166 0 40 JGAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1 10273666 DNVJSTUFKCGQAM-RUZDIDTESA-N 462.527 3.165 0 40 JGAB O=C(c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1)N1CCN(c2cnccn2)CC1 11545861 DFSISNHKUMEUPD-UHFFFAOYSA-N 475.933 3.032 0 40 JGAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 11906654 UWWFDFRTOXBEPD-UHFFFAOYSA-N 464.487 3.445 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 11915008 JBJWMIBRDQIGBB-SFHVURJKSA-N 455.532 3.248 0 40 JGAB Cc1ccc([C@@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCCCCC2)cc1 11998590 CSWMOJHPWYBQEZ-HSZRJFAPSA-N 469.607 3.409 0 40 JGAB CC(C)[C@@H](NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc2c(c1)OCCCO2 12568844 JWMPFEBRQNQSLF-XMMPIXPASA-N 473.533 3.257 0 40 JGAB C[C@@H](c1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)N(C)C 12594922 ZOCNIKYZVIQGCN-MAUKXSAKSA-N 471.558 3.077 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 12703519 QJXUQTNPYSTTFZ-LJQANCHMSA-N 467.551 3.173 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)ccc21 12791508 LVKOPWGAQWSONK-SHACYNPGSA-N 450.516 3.339 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12933496 NFPLFCPRCFELIK-KRWDZBQOSA-N 492.557 3.009 0 40 JGAB CSCC[C@H](C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)N1C(=O)c2ccccc2C1=O 13118124 XORSKNHTRKMIJR-OAQYLSRUSA-N 472.010 3.402 0 40 JGAB COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 13858324 COHWIFHOBRZJNA-NRFANRHFSA-N 470.547 3.109 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)N1CCCC1 14237965 KEMFEAQYLJMECF-UHFFFAOYSA-N 450.583 3.422 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1 16682338 SKCKCAGTTOBMDE-BYHQVZLYSA-N 482.945 3.180 0 40 JGAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2cccc(I)c2)n1 16753826 YJYFWFUXKFRJLQ-UHFFFAOYSA-N 465.700 3.171 0 40 JGAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC 20484759 LPNQQOWMNMQJGD-AWEZNQCLSA-N 474.564 3.414 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccn1)N2 20529065 KMUSEIBRPWHHJH-UHFFFAOYSA-N 469.345 3.172 0 40 JGAB biogenic,in-vitro O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(Cl)ccc1Cl 20533416 RYYJRRFYQROFBS-BVTUPMQUSA-N 451.331 3.298 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)nc3ccc(C)cc23)sc(C(N)=O)c1C 21251183 MQGXBJKGUZPLOJ-UHFFFAOYSA-N 469.519 3.293 0 40 JGAB Cc1noc(C)c1CSc1ncccc1C(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 21677403 LFYAHBBPPCCJLS-FQEVSTJZSA-N 452.536 3.475 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 22227638 FYHRCAQEDPNAFI-UHFFFAOYSA-N 473.016 3.044 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 22532111 HMOZVKNRSSHBCB-DJJJIMSYSA-N 465.959 3.034 0 40 JGAB CCS(=O)(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1 22998555 WFUNXQQGYZPYHP-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)N2CCOCC2)cc1 23106966 MPNRYBDHYYJZMZ-IBGZPJMESA-N 451.445 3.022 0 40 JGAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 34873186 PWIMKPPTMQQPSP-XMMPIXPASA-N 465.575 3.382 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 38855999 GWPAVUFWYMGUOH-HXOBKFHXSA-N 479.558 3.343 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 39956039 JTXZFCOBEYXRAY-HZTMJRFTSA-N 474.520 3.227 0 40 JGAB Cc1c(Br)c2ccccc2n1CC(=O)NCc1ccc(N2CCN(C)CC2)nc1 40150375 DBYHBGWNBDKKOC-UHFFFAOYSA-N 456.388 3.175 0 40 JGAB C[C@@H](c1cccc(C(F)(F)F)c1)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C1CC1 40155720 DFYYTRCJJPRFDL-AWEZNQCLSA-N 455.502 3.195 0 40 JGAB COc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1OC 67317554 RDXWPFRGWAUBEG-UHFFFAOYSA-N 494.470 3.315 0 40 JGAB CCOc1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O 71326831 FEKJSQWNYQKQHC-OAQYLSRUSA-N 453.520 3.323 0 40 JGAB COc1cc2c3cnn(CN4CCN(c5cccc(Cl)c5)CC4)c(=O)c3n(C)c2cc1OC 79482730 HGBRDBBSROYSNX-UHFFFAOYSA-N 467.957 3.339 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@@H]3C2=O)cc1 101272652 LRHUBFXOCDROQT-ROUUACIJSA-N 497.309 3.391 0 40 JGAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccccc2)cc1 105410191 XKYBVAHOJUNSKG-UHFFFAOYSA-N 454.548 3.476 0 40 JGAB CC(C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 214663682 GCNLGPQJNFFROP-MHWRWJLKSA-N 469.357 3.131 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222508858 JOBBPVLVVRIIJO-KRWDZBQOSA-N 488.009 3.423 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223132011 RRMOLIGDYHIQQL-OAQYLSRUSA-N 473.639 3.258 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(N4CCCC4=O)c3)s2)c1 223149056 HGAVWUQLAZQSAE-UHFFFAOYSA-N 457.537 3.026 0 40 JGAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223158163 GUDWSFBMYBMRGK-GOTSBHOMSA-N 478.574 3.345 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223599526 CUIIEYZXBUERPO-JOCHJYFZSA-N 499.633 3.335 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224733706 PWYSOIJAZAIZJK-NRFANRHFSA-N 473.639 3.485 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224752689 GUVZVUUWJBGEEI-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224769379 WJUIVESCSDSGGH-OAQYLSRUSA-N 473.639 3.485 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 225187252 CFQROIPXZZKNCY-IBGZPJMESA-N 483.565 3.184 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 225195948 OCZLEINWIYSWPZ-HXUWFJFHSA-N 495.601 3.054 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 226035658 DHGUNUBVCBZGTJ-UHFFFAOYSA-N 476.986 3.136 0 40 JGAB CCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260572094 HLTPPJQNHATXRU-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1C 408556786 JSURBLIYIRAMMG-UHFFFAOYSA-N 459.568 3.392 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c(OC)c1 408663189 YGUTXVBNNJYZKW-CQSZACIVSA-N 462.296 3.245 0 40 JGAB Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2 519122182 GQWDJURELISLLA-OAHLLOKOSA-N 474.535 3.280 0 40 JGAB COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCC[C@H]3C)c2=O)c(OC)c1 575615998 MZKXYDRNOHIZDD-CQSZACIVSA-N 471.579 3.249 0 40 JGAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCN([C@@H](C(N)=O)c4ccccc4)CC3)c12 591119628 FVYSPZYXUAFXTD-HSZRJFAPSA-N 473.508 3.322 0 40 JGAB O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C2 604381908 UXZVWDGKCZDGBR-HXUWFJFHSA-N 474.483 3.149 0 40 JGAB biogenic,in-vitro C=C1C=C[C@@]2(C)C(=C1)[C@H](O)C[C@H]1[C@H]3C[C@@H]4O[C@@H](CCC)O[C@]4(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@H]12 1569986041 MJJWVUUEPVHQRD-FUXXTKMLSA-N 486.605 3.246 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 952088 DXMCHWQJMAYERI-UHFFFAOYSA-N 454.273 3.279 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2ccc(-c3nnn(CC(=O)NCc4ccc(C)cc4)n3)cc2)c1 1358027 LRJLRBLLCCNUHM-UHFFFAOYSA-N 486.532 3.234 0 40 JGAB COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)Nc3cccc(C(C)=O)c3)n2)cc1 1358036 RBXRPPYKNGOYQY-UHFFFAOYSA-N 470.489 3.442 0 40 JGAB O=C(OCCCN1C(=O)c2ccccc2C1=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1774460 KWZKSUOWPGJWPS-HSZRJFAPSA-N 482.492 3.123 0 40 JGAB CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N(C)CC(OC)OC)c(=O)cc21 2145958 NBSNRQQBHSDJRI-GOSISDBHSA-N 458.555 3.001 0 40 JGAB biogenic CCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OCC 2375971 IHTVEJSDYWRMQQ-MOSHPQCFSA-N 451.504 3.088 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CCCC2 3379132 HIUNIOKVDIZQOS-FPTDNZKUSA-N 480.608 3.128 0 40 JGAB COCCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1 3408277 GDASDBQHUDGYNK-UHFFFAOYSA-N 496.014 3.013 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(OC(F)F)cc1 3430686 ZOILXEGZIHXJOZ-UHFFFAOYSA-N 465.430 3.399 0 40 JGAB C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)C1 6283271 BWICEMGISGMMBC-XDHUDOTRSA-N 472.549 3.155 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6500957 TWEMNYOZMJSPRW-KRWDZBQOSA-N 458.588 3.415 0 40 JGAB O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 8687834 DNXSJPNYIICTIO-RMKNXTFCSA-N 459.543 3.099 0 40 JGAB CC(C)c1ccc(N2C(=O)C[C@@H](N3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1 8694549 MFQRDZKGGODTRE-LJQANCHMSA-N 450.568 3.494 0 40 JGAB CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 8710970 SANHNXQNGFHKDY-QZTJIDSGSA-N 489.594 3.102 0 40 JGAB COc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1S(=O)(=O)Nc1ccc(C)cc1 8725656 OCZSYAYRTLSONM-UHFFFAOYSA-N 489.594 3.497 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCCC2)c1 8776794 WRAZBKCHSDTOAV-XMMPIXPASA-N 483.590 3.334 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1=O 8861028 HOMIJQWFRGACAG-RUZDIDTESA-N 492.557 3.076 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O 8886570 XWRIRRWMHQJZLQ-XDEPNVEDSA-N 474.561 3.401 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)Cc2ccccc2)ccc1Cl 9120101 JQUYKWPULZAWNB-UHFFFAOYSA-N 487.965 3.447 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1 9136945 BEVIFHACTLJBMF-DHZHZOJOSA-N 454.592 3.202 0 40 JGAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)ccc21 9244938 GOGUBNLBHUCHGL-DEOSSOPVSA-N 494.544 3.427 0 40 JGAB CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1[C@@H](C)NC(=O)c1ccccc1 9328920 VENPTYWGZCOBRB-GFCCVEGCSA-N 457.585 3.249 0 40 JGAB CCOc1ccc(NC(=S)NN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 9507031 QFHTYJFCLBAYNI-FQEVSTJZSA-N 450.467 3.355 0 40 JGAB CCN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)[C@H]1CCS(=O)(=O)C1 9544565 CSVXSOYETQFYSV-ZDUSSCGKSA-N 464.059 3.444 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc([C@@H](C)N(C)C)n2Cc2ccccc2)cc1OC 9545987 AAVPGIRRUONWDD-GOSISDBHSA-N 483.638 3.417 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc2c1CCCC2 9670562 SAQGCCZIASNINR-UHFFFAOYSA-N 483.546 3.153 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCc1cccc(Cl)c1 9704268 BPBCJTHFWAMEQL-UHFFFAOYSA-N 464.971 3.296 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)c1 9742718 LZBJVGKMRBCLGB-KRWDZBQOSA-N 473.619 3.320 0 40 JGAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 9751395 YIHGNEDPPYXPIP-OAHLLOKOSA-N 497.498 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)cc1 9901311 ZZPOKHFHZNRDHR-UHFFFAOYSA-N 453.564 3.162 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1ccc(C)cc12 9925791 FNTVELRZSYSIAM-XMMPIXPASA-N 466.563 3.484 0 40 JGAB Cc1cccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1C 9973673 ABDDPAAPPJXXRA-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2 10021563 GYGPGJKNQJZEIT-ZDUSSCGKSA-N 450.582 3.227 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)c2cc3cccnc3n(Cc3ccc(Cl)cc3)c2=O)CC1 10188180 IARIRPSBKYJRGE-UHFFFAOYSA-N 476.920 3.289 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300205 ZAPDYDRLOLAGKA-UHFFFAOYSA-N 469.563 3.309 0 40 JGAB CCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 11406501 OHTOSPKHFPZABV-KRWDZBQOSA-N 465.506 3.026 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2 12064211 RPRWNTGCVLLNAX-UHFFFAOYSA-N 461.609 3.413 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1F 12577511 AJRFIIRETWHOOM-OAQYLSRUSA-N 492.523 3.144 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1 12585084 ZGUNIITZUJAHRF-JOCHJYFZSA-N 474.517 3.106 0 40 JGAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)c1C(N)=O 12604494 IWKDJRYWARXZDR-UHFFFAOYSA-N 456.524 3.397 0 40 JGAB O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)Nc1ccc(I)cc1 12811019 WIIFGUMKBCTZAH-UHFFFAOYSA-N 477.346 3.258 0 40 JGAB Cc1ccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1S(=O)(=O)N1CCOCC1 12934765 CFFXCSOEQXWCMB-UHFFFAOYSA-N 484.578 3.012 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1 12972054 GLNJBNQTCHUASQ-GOSISDBHSA-N 450.601 3.119 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13001177 HRGZSAFNHMRGAB-HXUWFJFHSA-N 467.513 3.032 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 13064219 JDRUCIWGJOSHIE-XMMPIXPASA-N 476.581 3.366 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)s1 13102104 OLXBMLZDHLFTOK-UHFFFAOYSA-N 453.549 3.316 0 40 JGAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 13148867 WJIOYTVHAQDSKZ-SJLPKXTDSA-N 485.631 3.295 0 40 JGAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495548 QERZYBGWZRVMCH-FPOVZHCZSA-N 480.569 3.491 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1 13501665 CKIDXZRYWRYIFR-UHFFFAOYSA-N 498.536 3.122 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)cc1 13592781 LASKTRRFXNQVNL-UHFFFAOYSA-N 463.987 3.058 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccccc1)S(C)(=O)=O 13685912 GFCURAYHZOASOK-QFIPXVFZSA-N 466.563 3.195 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)CSC(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 14654713 QXDIPJOZGDTPNJ-UHFFFAOYSA-N 452.580 3.405 0 40 JGAB COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O 15219777 WEIYXEFMCIRZHC-MWGWWEMPSA-N 479.577 3.192 0 40 JGAB endogenous,in-man C[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15306531 TVYBJYJBYWOVPY-NMYXQDNZSA-N 451.526 3.222 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 16014306 GDCCYAOQKCFFJC-UHFFFAOYSA-N 455.580 3.352 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 16047663 IDIXMIIAWLGRKT-GOSISDBHSA-N 453.495 3.342 0 40 JGAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)ccc1O[C@H](C)C(=O)O 16312372 VZYWYABXORKPID-VFNWGFHPSA-N 453.495 3.431 0 40 JGAB O=C(O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN(CCN1CCOCC1)c1ccccc1 20463566 UKZXQELRHCWVDW-DQEYMECFSA-N 479.621 3.469 0 40 JGAB biogenic,in-vitro CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(Br)c2)c2c(n(C)c(=O)n(C)c2=O)N1 21123116 LOYXTBXKMXFOAF-GOSISDBHSA-N 481.350 3.317 0 40 JGAB O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)NCc1ccc2c(c1)OCO2 23139828 JYOFJBJPWXSFHP-UHFFFAOYSA-N 487.582 3.141 0 40 JGAB COc1ccc(-c2nnc(CN3C(=O)N[C@@](C)(c4ccccc4Br)C3=O)o2)cc1 23936223 JCNOAVLIHYCTMR-FQEVSTJZSA-N 457.284 3.475 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1 24607085 UZPBLMJBJPJGHJ-UHFFFAOYSA-N 476.042 3.226 0 40 JGAB O=C(Nc1ccccc1Br)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 28467053 RIYVECIETVQQAB-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB CCN(C(=O)CN1CCCc2cc(C(C)C)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 30140676 LQIPPIRWBRMWLJ-UHFFFAOYSA-N 475.593 3.096 0 40 JGAB O=C(c1ccc2c(c1)OCCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1 30773487 MYCDDEYPONLKNR-UHFFFAOYSA-N 471.579 3.127 0 40 JGAB CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c3ccc(F)cc3)C=C2C)CC1 30879809 BOIIEDRCPQYGCX-HFMPRLQTSA-N 493.645 3.039 0 40 JGAB biogenic,in-vitro CCc1ccccc1NS(=O)(=O)c1nnc(C)c(=O)n1Cc1ccc(Br)cc1 32611940 NDFQAOVLUDTPBZ-UHFFFAOYSA-N 463.357 3.121 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)cc1C 32772852 PPBJOUCVMUVTGU-INIZCTEOSA-N 457.552 3.062 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 32963930 KHIRYNYNAOAQBM-UHFFFAOYSA-N 477.508 3.486 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 34889113 UTLJBEKRHYXJRK-MRXNPFEDSA-N 483.594 3.466 0 40 JGAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 40400100 JEXOWLRREORIFN-ZDUSSCGKSA-N 484.310 3.349 0 40 JGAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)CC1 44845665 RGTMXRCYJHRCLD-UHFFFAOYSA-N 474.042 3.259 0 40 JGAB CC1CCN([C@@H](CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)CC1 48288097 MIQAQFIRIJYZEP-DEOSSOPVSA-N 491.679 3.223 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1cccs1 59433700 OMTJDOIIECPYFB-ITICKHJUSA-N 454.573 3.259 0 40 JGAB C[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(Br)c4)c(=O)c3s2)C1 67226236 YKEMMEVMWSUOML-GFCCVEGCSA-N 462.373 3.491 0 40 JGAB COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1CCC2 102324435 WGCDKXGXYOAFJF-SAKMYQHLSA-N 456.520 3.314 0 40 JGAB C[C@H](C(=O)Nc1ccc(Br)cc1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 108990326 ZYFLDPISPFNSDN-HUUCEWRRSA-N 473.371 3.472 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222436094 FPBPTRMLYIFMMK-QFIPXVFZSA-N 477.602 3.232 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222526200 KLPFJLXKQWAKBQ-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223233833 RVSYWSAJHHHRHC-OAQYLSRUSA-N 477.602 3.234 0 40 JGAB COc1cc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)c(OC)cc1Cl 223244088 CHPKBENLCOOYRZ-UHFFFAOYSA-N 481.021 3.114 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223409483 CAWLSWAKYQLROW-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223719775 AVSOXYXQVAMWFZ-HNNXBMFYSA-N 486.421 3.167 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224370414 YSSLWSKXJPGTMG-NRFANRHFSA-N 477.602 3.152 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224494240 PHJRRVRRRFXWJH-LJQANCHMSA-N 494.057 3.338 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1 224545078 JSYHVIYRRYSFMB-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1cccc(Cl)c1 224742219 BGOUGXZNHPIPDS-UHFFFAOYSA-N 480.030 3.035 0 40 JGAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 226076896 XTVAPPGSMBLDTQ-UHFFFAOYSA-N 497.411 3.358 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2ccn(C)n2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257285574 PHVNMBFTRSRZAD-LUKWVAJMSA-N 488.510 3.250 0 40 JGAB CNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4OC)c3)C2)nc(C)n1 257336835 YQFMYOISHLVUCR-LJQANCHMSA-N 473.577 3.234 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1 408557698 OIROYOFOYVAEMB-UHFFFAOYSA-N 466.003 3.016 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)cc1 408657700 HMBROVVMVVVMDZ-MWHIGSEQSA-N 460.486 3.192 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)c(OC)c1 408667404 SVCDHPOCIIENCJ-NNWNLIPWSA-N 490.512 3.201 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 409161789 AYICMJMYXFGROI-UHFFFAOYSA-N 473.986 3.375 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 409192144 UYFPZMANVDFDAI-CXUHLZMHSA-N 474.311 3.388 0 40 JGAB C[C@H](CNC(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)N(C)c1ccccc1 501473971 DKFPIIMUTFSULF-OAQYLSRUSA-N 487.608 3.014 0 40 JGAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4ccnc4)c3)CC[C@@H]2O)c1 585284288 WPRYNXVDUPGYJI-DQEYMECFSA-N 471.985 3.301 0 40 JGAB COc1ccc2oc(C(=O)N3CCC4(CCCCOCCCNC(=O)[C@H](C)NC4=O)CC3)c(C)c2c1 643564149 OWTNIMGIOBBEKH-IBGZPJMESA-N 499.608 3.184 0 40 JGAB Cc1nn([C@H](C)C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCC4)cc1Br 2777910 ZFHWSBKUNGZSLK-SNVBAGLBSA-N 450.362 3.244 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 3294844 ZQHGSJJZXUJYTM-UHFFFAOYSA-N 463.519 3.197 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)nc2n1 3357592 XNZDDFUNQYRAJG-UHFFFAOYSA-N 476.518 3.453 0 40 JGAB O=C(OCC(=O)c1ccc(Br)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3362428 UOENIAPHBUEMSX-UHFFFAOYSA-N 458.355 3.335 0 40 JGAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1S(=O)(=O)N1CCCCC1 3448297 ANJXNSQMMYKGFC-UHFFFAOYSA-N 452.479 3.243 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(C(C)(C)C)cc4)C3=O)ccc21 8708754 DVRRBZZANJFQCL-AREMUKBSSA-N 497.617 3.346 0 40 JGAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)c(F)c1F 9142440 GIIGFDARMGTYRL-UHFFFAOYSA-N 461.462 3.418 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc1C 9439112 JVIIZZFXLYSSMT-UHFFFAOYSA-N 474.366 3.164 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1OC 9454404 HTZOTWQFVLGLNV-UHFFFAOYSA-N 480.586 3.423 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccncc1 9492712 NBDGMMYLCHJAFC-UHFFFAOYSA-N 480.575 3.016 0 40 JGAB Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2=O)cc1 9518121 ZCHVSWFSEFHQIC-UHFFFAOYSA-N 491.617 3.486 0 40 JGAB Cc1c(C)n(CCN(C)C)c2ncn3nc([C@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9530804 UKNDCVLSOXEVFS-FQEVSTJZSA-N 459.554 3.251 0 40 JGAB CN(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 9631647 FEZAYAWMAHLDPV-UHFFFAOYSA-N 457.530 3.469 0 40 JGAB CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)cc2)CC1 9641237 XHCKZWZNRDZEOC-HHHXNRCGSA-N 492.576 3.490 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2ccc(Cl)cc2Cl)n(C)c1=O 9707481 FGVTZCUQRQDZTQ-UHFFFAOYSA-N 469.332 3.165 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCc3cccc(Cl)c3)CC2)cc1C 9812399 DKNCGTCSXVFMJF-UHFFFAOYSA-N 478.998 3.217 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9987902 ABJRPOGULOMDKT-UHFFFAOYSA-N 491.635 3.206 0 40 JGAB Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc4c(c2)OCO4)CSC3)c(C)c1 10220919 PKHKVPJLOLJXMD-UHFFFAOYSA-N 450.520 3.220 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)CC1 10886365 FJBTTZNHAYDUSB-MRXNPFEDSA-N 471.529 3.237 0 40 JGAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12521762 HNCSSALFGPJBRN-HNNXBMFYSA-N 471.535 3.360 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3C)CC2)c(C)c1 12555618 FZVJFYAWJDJKPS-UHFFFAOYSA-N 470.639 3.157 0 40 JGAB COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)c1nccn1C 12601788 BJSRNYDUTONRAK-XMMPIXPASA-N 496.633 3.352 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 12787196 BWLYMDAYLJUGQZ-AWEZNQCLSA-N 455.374 3.394 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1cnc2ccccc2c1 13573062 NAQAXFPUGKNSRY-WBVHZDCISA-N 450.589 3.472 0 40 JGAB CCc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 14411730 MWFXFAINNXJETR-UHFFFAOYSA-N 452.532 3.489 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)c2)C1 16471121 PWYUBCINGOAHKH-IRXDYDNUSA-N 461.559 3.015 0 40 JGAB COc1ccccc1Nc1nc(N)nc(COC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)n1 16681060 JXCNDHQAMHQVRW-IBGZPJMESA-N 460.494 3.213 0 40 JGAB CCCCOc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3ccco3)NC(=O)N2)cc1OC 18265590 KDRXLCOHGBBVLV-NRFANRHFSA-N 472.494 3.495 0 40 JGAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1nc(-c2cccc(Cl)c2)no1 19420311 YOQKLWBXGBBHFN-DEOSSOPVSA-N 496.907 3.059 0 40 JGAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 19800201 PQQBTPDXIOBJKA-WQWPXVFUSA-N 472.649 3.167 0 40 JGAB O=C(CSCc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20238233 WKUJVQFRKQFREN-UHFFFAOYSA-N 485.425 3.342 0 40 JGAB C[C@@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)n1)C(=O)N(C)c1ccccc1 20982797 VSAHICUXWXIXQX-RTBURBONSA-N 489.528 3.498 0 40 JGAB CCCCc1ccc(-n2nnnc2SCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 21236660 OBQYFMCDDXECTJ-UHFFFAOYSA-N 473.624 3.318 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)CCc3c(C)nc4ncnn4c3C)[C@@H](c3ccco3)C2)cc1 21476736 NZNPSAXOAYSBFQ-JOCHJYFZSA-N 486.532 3.496 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 22358809 IFQRVDODRNTZCB-QGZVFWFLSA-N 469.533 3.067 0 40 JGAB c1ccc(CN2CCN([C@H](c3ccccc3)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 22929674 OYWIFTCWWDWIIN-AREMUKBSSA-N 468.561 3.357 0 40 JGAB COc1ccccc1N1CCN(CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)CC1 25765343 HNTFIWRQYDXAEG-JOCHJYFZSA-N 473.371 3.004 0 40 JGAB CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 28813561 GOICYURCTRGNDR-UHFFFAOYSA-N 457.474 3.455 0 40 JGAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 31004563 IAZZLMQNTQNAGO-UHFFFAOYSA-N 478.496 3.097 0 40 JGAB COC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)sc2c1CC[C@@H](C)C2 32686467 YJZGRMVVEYQJMB-CYBMUJFWSA-N 495.536 3.333 0 40 JGAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1 32960957 AWLGXAPHCJDVNB-UHFFFAOYSA-N 497.592 3.122 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1OCC 32966682 XIMUBIRXOXNYJI-UHFFFAOYSA-N 484.578 3.221 0 40 JGAB CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1=O 38652618 PTQRPDXQBWYWMC-UHFFFAOYSA-N 480.521 3.478 0 40 JGAB Cc1ccccc1CSCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38853078 CSRKYQLWBSXOJM-IBGZPJMESA-N 455.001 3.225 0 40 JGAB CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc2ccccc2c1 39985869 JMJSFJZSZVICAV-UHFFFAOYSA-N 484.530 3.062 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3OC)nc3[nH]ncc3c2=O)cc1Cl 51316626 CFUAMQZRKCPRIE-UHFFFAOYSA-N 485.953 3.188 0 40 JGAB CCn1cc(C(=O)NCc2cccs2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338557 DKPGSKHBDXUCQK-UHFFFAOYSA-N 487.651 3.022 0 40 JGAB COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(-c5nc(C6CC6)no5)cn4)cn3)CC2)c1 71768211 IHTUENMKEDKLTP-UHFFFAOYSA-N 471.521 3.166 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1 89453916 JOPDVVYADDZUDW-UHFFFAOYSA-N 494.513 3.222 0 40 JGAB CCCS(=O)(=O)N1CCc2ccc(NC(=O)C[C@H](CC(=O)O)c3cccs3)cc2C1 96024604 GFEKJYCGUDIWIX-MRXNPFEDSA-N 450.582 3.433 0 40 JGAB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@@H]2C(=O)N1c1cccc(F)c1 101995578 YUWZFCHSBDVHMO-VJTSUQJLSA-N 496.502 3.497 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222400226 QIYZUABBXWRHOS-HSZRJFAPSA-N 473.639 3.256 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 222636266 LFUBDJBIJMJWQW-UHFFFAOYSA-N 496.585 3.331 0 40 JGAB COc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1 225242173 WJZWGTJVEMDEJK-OAQYLSRUSA-N 482.558 3.155 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)c1 225251677 REKSRXIIYUZOFU-UHFFFAOYSA-N 478.958 3.261 0 40 JGAB O=C(NCc1nc(-c2ccccc2Cl)no1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225515030 YRQBSIRMCQDTPE-OAHLLOKOSA-N 460.943 3.107 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225529107 FJJLMMOAHAMITB-LJQANCHMSA-N 484.578 3.161 0 40 JGAB CN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225556330 WIDUOMKLLMBNAQ-QGZVFWFLSA-N 474.970 3.449 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SC(C)C)s2)s1 225602391 ICPABQKQKBFCSB-UHFFFAOYSA-N 456.600 3.252 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)cc1 226048874 PFXGVGCNQLCJQY-LJQANCHMSA-N 496.589 3.183 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253487103 DZIALMJGWGUREU-RCTAOEEJSA-N 479.492 3.362 0 40 JGAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260737260 LTHSFOGRQAKNGU-OAQYLSRUSA-N 473.639 3.483 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 260890580 PQSIBBOTHGETKO-LJQANCHMSA-N 459.612 3.070 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)C(=O)N1CCOCC1 408612810 YXVUYKFXXWVODN-CQSZACIVSA-N 458.458 3.132 0 40 JGAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCC2 408618386 KBXKVKSKEWCZDP-NSHDSACASA-N 456.973 3.470 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408655004 CIHYSCXBGZVYJC-FQWSXGTCSA-N 490.512 3.201 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408671962 UPKGDSGILQDKOW-HSRATRFUSA-N 488.540 3.498 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 409377220 GVWULBMIYCQSPF-CZIXKKEKSA-N 479.529 3.444 0 40 JGAB CC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(C)cc2)s/c1=C/C(=O)c1ccccc1Cl 585145926 BCRXPEIVSMLJLF-YSKJXNQCSA-N 469.006 3.279 0 40 JGAB O=C(NC1CCCC1)C1CCN(C(=O)[C@H](C(=O)c2ccc(Cl)cc2)n2ccccc2=O)CC1 819462 OJSFITRBUKFQPQ-QFIPXVFZSA-N 469.969 3.223 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc12 894451 FJDOLSKOFWLDLA-DVECYGJZSA-N 456.550 3.463 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)no1 2655957 DAYZUNJVHAAUQW-UHFFFAOYSA-N 463.899 3.257 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 3215611 WKHFKDKGCHJHFA-UHFFFAOYSA-N 493.651 3.452 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 3263156 ORPSRORXELMPOX-SFHVURJKSA-N 456.545 3.274 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)C 3361672 CYORAELILKBKTO-SFHVURJKSA-N 481.412 3.488 0 40 JGAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)NC[C@H]1CCCO1 3363559 XKEQFNTXXNWLBP-XLIONFOSSA-N 452.536 3.167 0 40 JGAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3402912 VKNIRZCYLIVVDM-HUUCEWRRSA-N 455.536 3.494 0 40 JGAB O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)c1 4236195 PTUUEEIXRVQUDE-HNAYVOBHSA-N 475.476 3.197 0 40 JGAB biogenic,in-vitro O=C(CCc1nc(-c2ccc(F)cc2)no1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8862257 ZIYYINHSINURQU-UHFFFAOYSA-N 485.475 3.335 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)C2)cc1 8924227 SHMXBPBVARAAJA-JOCHJYFZSA-N 496.633 3.274 0 40 JGAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2-c2ccccc2)c1 9119401 MPPRVPAZZNXEJT-UHFFFAOYSA-N 495.586 3.321 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)ccc1C 9255458 MHOJOHJMKOCDLH-UHFFFAOYSA-N 456.568 3.455 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9426585 KOSMBTQABQQQIQ-IBGZPJMESA-N 487.597 3.466 0 40 JGAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Cc1ccccc1 9464692 PHEPNZQTKVGGLN-HXUWFJFHSA-N 497.583 3.395 0 40 JGAB CCn1c(CSc2ccc3c(c2)OCCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9467377 WTDFCSHPILBABN-UHFFFAOYSA-N 475.592 3.141 0 40 JGAB Nc1nc(SCC(=O)Nc2cccc(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1 9518244 LHUAUBUIFKHFEH-UHFFFAOYSA-N 498.746 3.344 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1 9684037 FDKIBAOCXPSKJQ-QZTJIDSGSA-N 473.595 3.405 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)CC2)cc1 9797931 DNQOOAQEJNCEOZ-UHFFFAOYSA-N 495.605 3.239 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1O 9805481 RMWOMBNVIOPDDJ-VGOFMYFVSA-N 468.222 3.237 0 40 JGAB O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21 9822555 NASTZQLCJAFHSZ-UHFFFAOYSA-N 472.332 3.143 0 40 JGAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9949527 YFKYNMSFQJDFFQ-HNNXBMFYSA-N 485.566 3.048 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 10029330 KCVLLQUELJKXGR-UHFFFAOYSA-N 492.605 3.102 0 40 JGAB CCn1c(S[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21 10054574 BUXKYCFUJSOVIV-QGZVFWFLSA-N 458.609 3.070 0 40 JGAB CCOc1ccccc1-c1noc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1 10189467 QCUSBPWVGBWHLA-UHFFFAOYSA-N 489.525 3.419 0 40 JGAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1cccc(Cl)c1 10793563 LPGZNYQUDKHTOH-ZDUSSCGKSA-N 487.361 3.198 0 40 JGAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12486214 NWTVCAZCYGWHEO-WIOPSUGQSA-N 475.545 3.388 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12716263 VTFUHCWTKMSOHA-FQEVSTJZSA-N 466.498 3.112 0 40 JGAB O=S(=O)(c1cccc(Br)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12809226 XZSVGUXFORMXEA-UHFFFAOYSA-N 499.394 3.089 0 40 JGAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1 12973004 ZFKRWFPEMTXHGS-ZDUSSCGKSA-N 458.403 3.288 0 40 JGAB CC(C)(C)c1cc(NC(=O)CSc2nnc(COc3cccc(Br)c3)n2N)on1 13112470 FIJFXHSPESZUIR-UHFFFAOYSA-N 481.376 3.350 0 40 JGAB O=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 13147866 WZSXSWJNYNHBHM-UHFFFAOYSA-N 450.529 3.392 0 40 JGAB CC[C@H](C)N(CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)[C@@H](C)CC 13561511 SCEMPILNCKZZCG-IRXDYDNUSA-N 475.037 3.446 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cc1C(=O)N1CCOCC1 13672545 IVRWBIKALLSKPD-UHFFFAOYSA-N 460.552 3.290 0 40 JGAB CC[C@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714921 AUGVUVZFEAIIBN-GOSISDBHSA-N 482.942 3.097 0 40 JGAB Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 13814846 NNOLMORTMLJTPP-NBCVKUGOSA-N 471.488 3.007 0 40 JGAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(NC(C)=O)cc4)s3)CC2=O)cc1 13944310 RKNPHARCGWJNJN-HNNXBMFYSA-N 451.508 3.278 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N1CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC1)O[C@H](C)C2 16680311 NQIACPADIRMGFM-LLYBFZRZSA-N 494.617 3.291 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)NC(=O)NCc1ccccc1 16791631 LJQGONYQQJSWJF-WMZOPIPTSA-N 466.563 3.082 0 40 JGAB COc1ccc(-c2noc(Cn3nc(-c4ccc(OC)c(OC)c4)ccc3=O)n2)c(OC)c1 16845956 SOFIQJJXAFEGSO-UHFFFAOYSA-N 450.451 3.043 0 40 JGAB COc1ccc(CN2CCN([C@@H](C(=O)O)c3c(C)[nH]c4ccccc34)CC2)c(OC)c1OC 20725740 CMKLEQBYRFEDJJ-JOCHJYFZSA-N 453.539 3.446 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=O 21004404 SUXUZDDCWOCYQL-UHFFFAOYSA-N 482.584 3.117 0 40 JGAB COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)cc1 22569459 ZCODURKEIVSOAX-UHFFFAOYSA-N 485.544 3.358 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2 30850635 FUGXXVSDTPRFER-UHFFFAOYSA-N 492.619 3.218 0 40 JGAB COc1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc(OC)c1OC 32816968 ZNCKNVQJCBXXFT-GOSISDBHSA-N 455.902 3.399 0 40 JGAB O=C(c1cccnc1Sc1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32983286 AYVAGBGOFQBRTQ-JOCHJYFZSA-N 461.543 3.357 0 40 JGAB COC(=O)c1sccc1NC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccc(OC)cc1)CC2=O 35506396 FUWQVJZDJHUUJY-CYBMUJFWSA-N 452.488 3.397 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)c1 35900343 XECXNOVHYRPJQF-JDMIUSOHSA-N 474.513 3.355 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)N1c2ccccc2[C@@H](C(N)=O)C[C@@H]1C 37462384 SEQOMXMVINNELY-WFASDCNBSA-N 453.358 3.404 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCC1)c1ccccc1Cl 39612230 ORKZDSJHNADOKD-OAQYLSRUSA-N 453.926 3.328 0 40 JGAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C)CC3 40070950 ZYCWKFKINFXYJI-XMMPIXPASA-N 483.590 3.135 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3OC)[nH]c(=O)c21 40400158 RCGYPCKMRVYMMZ-GFCCVEGCSA-N 469.885 3.249 0 40 JGAB CCCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1=O 51357749 XXTUDHUXZKSKLB-UHFFFAOYSA-N 455.511 3.018 0 40 JGAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)cc1 57327814 LGGWONQVBIRUGA-UHFFFAOYSA-N 457.552 3.225 0 40 JGAB Cc1cccc(NC(=O)[C@@H]2CCCN(CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 62628335 OCEOSVMMVZINGH-ZHRRBRCNSA-N 475.471 3.008 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCc3ccco3)n(CCc3ccccc3)c(=O)c21 64817060 YEXUGAVPSNIVNM-UHFFFAOYSA-N 451.552 3.166 0 40 JGAB Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2 85877810 BMWNCWWOEBAAQB-FLNMNGSDSA-N 492.664 3.273 0 40 JGAB O=C(N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1)c1ccccc1 89826118 DHOFCUUSKYBOPJ-DEOSSOPVSA-N 477.586 3.081 0 40 JGAB Cc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 96941307 VQZWOUJQEGXNLO-LJQANCHMSA-N 451.546 3.349 0 40 JGAB Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)cc1F 97943530 BAZJEUNSXHWBMW-NRFANRHFSA-N 483.931 3.249 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCC(C)C)cc1 222718596 UMUQUFNOFCKSIO-OAQYLSRUSA-N 487.666 3.497 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223008710 DEPRFPAKHDESJB-JOCHJYFZSA-N 495.592 3.373 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223463394 YKJTZNZERJHNEF-VWLOTQADSA-N 493.629 3.478 0 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CN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(Cl)cc1 226020645 NWBOFOPPIIULFI-UHFFFAOYSA-N 467.378 3.390 0 40 JGAB COc1ccc([C@@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3C(=O)N2C)cc1 257199068 QZXMROGCOIEOSG-WISKQVLDSA-N 483.568 3.413 0 40 JGAB COc1ccccc1CC(=O)N[C@@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257229609 FYTHFJHWNQDVCF-KYJCGIAXSA-N 453.579 3.351 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)n1 257292263 QKSIMFZGAUITPZ-FQEVSTJZSA-N 494.571 3.267 0 40 JGAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 260802904 PXVBNKLPIJIXAU-UWJYYQICSA-N 499.054 3.412 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)c1 408573892 PZILBXYFIODQQR-UHFFFAOYSA-N 476.986 3.014 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC 408738704 MSUWVNVALIMMTC-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 408969501 OXUGQPPQXQXNMT-UHFFFAOYSA-N 451.386 3.475 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)c1 409124758 KNCWJPCLXQMJPX-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(=O)O 409356451 GTYLVFRGHKIPJJ-VXLYETTFSA-N 470.503 3.450 0 40 JGAB CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 521836557 ZBCMHWUFWQFPLV-LMTLIKQPSA-N 492.967 3.224 0 40 JGAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(Cc3cccnc3)CC2)c2ccccc21 575443384 SXYVHKZXVMEXGJ-HSZRJFAPSA-N 477.609 3.354 0 40 JGAB CC[C@H](NC(=O)NCCc1ccc(OCCN2CCN(C(C)=O)CC2)cc1)c1ccccc1 590350488 PMFIOLSCBMFPTQ-VWLOTQADSA-N 452.599 3.223 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ccnc3CC)CCO2)C1=O 643555804 FQWKWRBGHXLPAO-NDEPHWFRSA-N 496.652 3.477 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2[C@H]3CC[C@H]2CC(O)C3)OCCCCCN1 643575801 OQBHQCGIJXJZCX-GOTSBHOMSA-N 491.632 3.496 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCc2ccccc21)OCCO3 913432 DZJPLGTWGGMNMU-AREMUKBSSA-N 492.539 3.486 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C 929956 XXOPVHQIEQUERU-UHFFFAOYSA-N 464.551 3.384 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931296 HVRHUUQUMFNWTM-IRXDYDNUSA-N 477.656 3.148 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 2179561 NMEYVNVVDTTYCE-UHFFFAOYSA-N 481.574 3.449 0 40 JGAB COC(=O)c1cc(I)ccc1OS(=O)(=O)c1ccc(Cl)cc1 2570934 WEIIPFYJGVTBPE-UHFFFAOYSA-N 452.653 3.499 0 40 JGAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 3294864 XYRSMQIDAIORTI-QGZVFWFLSA-N 462.568 3.137 0 40 JGAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NCC(=O)Nc1ccc(F)c(F)c1F 3416388 OXRGYIWDHMAEHY-UHFFFAOYSA-N 461.425 3.482 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccc(F)cc3)cc2)cc1 3453959 BPGIKKXMRLIGKV-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB CC(C)Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3493857 FWIOYRVBPHOHSN-UHFFFAOYSA-N 468.535 3.264 0 40 JGAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)C1=O 8750543 XGMMUKOOOBPBOU-RUZDIDTESA-N 450.539 3.355 0 40 JGAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1NC(=O)c1ccccc1)NCc1ccccc1 8763775 LAWNESNKEYLYDS-NRFANRHFSA-N 460.465 3.014 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 8968184 JSZHGYCKGYMLMF-IBGZPJMESA-N 485.580 3.398 0 40 JGAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1cn(C)c2ccccc12 9095962 CHFDMMHQSWDQFS-UHFFFAOYSA-N 451.527 3.393 0 40 JGAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9111791 WOAHNDUCIZLMPZ-UHFFFAOYSA-N 479.002 3.012 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(F)ccc3F)cc2)C1 9124940 LTUOMKMRTXFGSL-GJZGRUSLSA-N 466.506 3.427 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9264035 FSHZWVJFNKNRMF-CQSZACIVSA-N 453.524 3.327 0 40 JGAB COc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)N=C2SC)cc1 9300171 ZHHHOUJGBKACFQ-UHFFFAOYSA-N 489.619 3.458 0 40 JGAB C[C@@H](OC(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9561727 HYFIJXYPRUYULH-CYBMUJFWSA-N 487.361 3.198 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCC1 9613396 QBTDDQXBCFXHDV-WUXMJOGZSA-N 485.606 3.358 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)CN1C(=O)c3ccccc3C1=O)oc1ccccc12 9633878 HFWOXOKZKRJGCT-UHFFFAOYSA-N 458.426 3.373 0 40 JGAB CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 9666606 AWRSFJCBYPTMLX-UHFFFAOYSA-N 460.596 3.394 0 40 JGAB O=C(COC(=O)CNS(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)c(Cl)cc1Cl 9670807 GGBHXYGPEOWLCK-UHFFFAOYSA-N 469.705 3.246 0 40 JGAB CC(=O)c1ccc(N2CCN(CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)c(F)c1 9865279 QTWJMLCRYHTXAK-UHFFFAOYSA-N 452.530 3.306 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(Cl)cc1)c1ccc(C)cc12 9925797 PDKBFDBANDNDCF-JOCHJYFZSA-N 472.954 3.229 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC4CC4)cc3)c(=O)c3ccccc32)c1C 12415971 QWDGHUUXNOIDAE-UHFFFAOYSA-N 496.567 3.229 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 12473499 NOUNPQIQUFMPSG-UUWRZZSWSA-N 487.597 3.303 0 40 JGAB C[C@@H]1CCc2sc(-c3nnc(Sc4ccc(S(=O)(=O)N5CCOCC5)cn4)o3)cc2C1 12511188 WYRSSGJNDCILSQ-CYBMUJFWSA-N 478.621 3.490 0 40 JGAB CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1 12520980 XIFDAGDGHIOXFS-FQEVSTJZSA-N 462.524 3.321 0 40 JGAB COc1cc(OC)cc(C(=O)NC2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)c1 12644421 OHVYUORCNOZAHL-UHFFFAOYSA-N 476.371 3.299 0 40 JGAB COc1ccc(C(=O)C2CCN(C(=O)CNC(=O)c3ccccc3Br)CC2)cc1 12741788 JWJMDMFBYYSSLX-UHFFFAOYSA-N 459.340 3.309 0 40 JGAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 12887865 IMBCMHLXBQMPBI-PPYUERFYSA-N 456.546 3.201 0 40 JGAB biogenic CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12951414 SWYVOJSJVHFBBS-UHFFFAOYSA-N 488.412 3.488 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 13112399 ZORFZWOTFYPPOX-ROUUACIJSA-N 473.595 3.120 0 40 JGAB O=C(CSc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1)NCc1ccc2c(c1)OCO2 13578762 CTVDYTONDIHRAF-OALUTQOASA-N 468.531 3.429 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1 13681808 PYSBAKNLXPMDCB-UHFFFAOYSA-N 459.612 3.207 0 40 JGAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCC(=O)Nc1ccccc1Br 14240713 LRJGWCGDZQHPJH-HNNXBMFYSA-N 468.351 3.404 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H](C)Oc1ccc(Br)cc1 15321133 FZDALVNNZCYUCW-CQSZACIVSA-N 460.328 3.128 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc1OC 16756079 IIBNOKYWZRWSHC-UHFFFAOYSA-N 453.446 3.426 0 40 JGAB Cc1cccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)c1 16837429 ZCYAEFBPLIJANL-UHFFFAOYSA-N 464.971 3.067 0 40 JGAB O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817472 VFSATIXZFGSRGR-HXUWFJFHSA-N 487.482 3.304 0 40 JGAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 20010203 ICCHRCJOCGGINI-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 20112289 KHHOUARHSDWEKJ-RMEOXMKMSA-N 494.632 3.365 0 40 JGAB biogenic COc1ccccc1-n1c(=O)n(CC(=O)Nc2ccccc2Cl)c(=O)c2c(C)cc(C)nc21 20353614 DKROYJVVVHNQDS-UHFFFAOYSA-N 464.909 3.465 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1 22246484 FFQHCRXJYLZHJQ-HSZRJFAPSA-N 486.634 3.303 0 40 JGAB O=C([C@H](c1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCOCC1 22799700 SSQZTDFLXQZQQY-QHCPKHFHSA-N 481.984 3.108 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O 25066359 SILRYWFMQCDDHA-UHFFFAOYSA-N 472.354 3.185 0 40 JGAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N1CC(=O)Nc2ccccc21 25688470 GEAHJVIBZRSTNF-HNNXBMFYSA-N 468.510 3.412 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2=O)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 28295627 VWYAQFFPZMZVTN-UHFFFAOYSA-N 456.973 3.093 0 40 JGAB CCc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccccc1 40390784 WKSLQADGRNHGIR-UHFFFAOYSA-N 491.511 3.366 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 49717263 YKXRKFZTQYQNBK-PBQROFAYSA-N 479.920 3.005 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1 57493636 GOPWUXUROZTKRK-UHFFFAOYSA-N 466.494 3.259 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67286849 IVMKPGWCFWERLN-DEOSSOPVSA-N 470.614 3.207 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100747451 NKCLRHVYLNYHIA-XWRUHHDXSA-N 457.482 3.292 0 40 JGAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 100773701 CSEIMFYFORZMLJ-GFOJFJKKSA-N 489.613 3.400 0 40 JGAB C[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 103092030 KRUWEOVGGXYBGY-CESHALSISA-N 472.847 3.260 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104749517 GVAYUJORXKZPMY-YDSTWLSQSA-N 495.601 3.414 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1cccc(C)c1C)S(C)(=O)=O 223925385 TZXVANMMEBPGDD-INIZCTEOSA-N 454.976 3.315 0 40 JGAB Cc1ccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 224403588 PXQLBTQYNQOHJA-HXUWFJFHSA-N 460.596 3.441 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)ccc21 225054355 FHQAIXLNEQPXAY-SFHVURJKSA-N 475.592 3.063 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 225100048 AILXUXYKFDLOFW-UHFFFAOYSA-N 494.982 3.140 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522505 HCASAMAEDGVXPQ-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 226082292 POBVLBFWBQPPLC-QGZVFWFLSA-N 474.554 3.460 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]43)[C@H]12 245227968 TZMMGIJYLMFQJV-VPRYVFCGSA-N 484.599 3.083 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12 245236921 WTGFPVYQFNVVAD-IJRGOULGSA-N 490.628 3.080 0 40 JGAB Cc1ccsc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257341553 ZKWDSQFMJVLWDZ-DEOSSOPVSA-N 461.603 3.010 0 40 JGAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260827921 ZHQBGLGOEUTBDD-OAQYLSRUSA-N 485.650 3.280 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1Cl 408575576 FCOQGUTWMDOBCP-DYESRHJHSA-N 485.968 3.314 0 40 JGAB O=C(NCCN1CCOCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 408615506 BCOGACUSFSEYTR-UHFFFAOYSA-N 479.602 3.144 0 40 JGAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 409199361 CLXVTRGZQGURDH-MRACZJACSA-N 491.303 3.383 0 40 JGAB O=C(COc1ccc2c(c1)CCCC2)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556536 LKOQDOXETDQZCQ-LJAQVGFWSA-N 492.616 3.463 0 40 JGAB CC(=O)N1CCC(CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)(N2Cc3ccccc3C2=O)CC1 1548348098 HGFNPHGBPIMKAQ-QGZVFWFLSA-N 459.550 3.167 0 40 JGAB Cc1cc(C)n(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)c2)n1 2037946869 KAKWILPKSWALSO-SVBPBHIXSA-N 483.584 3.485 0 40 JGAB O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 642894 PUALUCOESOGESO-GWQOTCSHSA-N 474.465 3.418 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(C)n2Cc2ccccc2)sc(C(=O)NC)c1C 3286999 KINMNZOENICSKS-UHFFFAOYSA-N 487.607 3.272 0 40 JGAB COc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1S(=O)(=O)N1CCCC1 3478799 HWRMAMXKOSNVGC-UHFFFAOYSA-N 497.367 3.038 0 40 JGAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557162 QBEWALKZDOJVMG-UHFFFAOYSA-N 480.542 3.397 0 40 JGAB COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 4237080 AIWLZNQEOGNMSQ-FUHWJXTLSA-N 454.523 3.471 0 40 JGAB biogenic,in-vitro COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc6c(c5)OCO6)n4)CO[C@H]23)cc1 5433637 ZFICKPWARKOFPC-JBJBFBLISA-N 492.488 3.076 0 40 JGAB biogenic,in-vitro Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8723426 CUTGJKGLGUGMFV-UHFFFAOYSA-N 492.026 3.433 0 40 JGAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1 9109289 SFOIOKBFPZHAJJ-IBGZPJMESA-N 487.560 3.045 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)CC2=O)cc1 9223263 WGNMRXNPDLNOPW-WMZHIEFXSA-N 469.607 3.264 0 40 JGAB Cn1c(=O)c2c(nc3n(-c4ccccc4F)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 9281393 FDXLXQVKQXXMMM-UHFFFAOYSA-N 468.286 3.244 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 9378434 GKKYDOIYAQJITI-UHFFFAOYSA-N 482.587 3.494 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)cc1)[C@@H]1C=CS(=O)(=O)C1 9415643 NPLCGTDKXAJECN-LJQANCHMSA-N 480.995 3.082 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 9451001 DRSUCPKBXLIMGK-UHFFFAOYSA-N 488.587 3.382 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)C1=O 9494259 GNFCMQLVWSNVAF-AREMUKBSSA-N 486.484 3.073 0 40 JGAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc([C@H]3COc4ccccc4O3)n2C)n1 9495355 RPABDNLOGRUJBS-GOSISDBHSA-N 494.533 3.193 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCSc1ccc(Cl)cc1 9510031 GXQDAQBZIVCSJN-UHFFFAOYSA-N 471.000 3.490 0 40 JGAB CCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(OC)cc4)n3n2)cc1 9578583 JIHLNOFBMCHUFP-UHFFFAOYSA-N 490.589 3.399 0 40 JGAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9699321 NESLJLINHJRUKU-UHFFFAOYSA-N 486.985 3.452 0 40 JGAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 9720564 DOHIASTWYLNAHG-MRXNPFEDSA-N 457.379 3.480 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)cc3)[nH]c2=O)cc1Cl 10273649 IBPOZHGAJZFRAU-UHFFFAOYSA-N 479.967 3.304 0 40 JGAB O=C(Nc1ccc(OCC(F)(F)F)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 10979696 FYQGDCUETMQCAY-UHFFFAOYSA-N 467.469 3.427 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11470341 AUGUZDCOBQMQQG-DAYGRLMNSA-N 456.992 3.365 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)C1 12661155 TYKREIIZYPHFMG-OTWHNJEPSA-N 470.591 3.488 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccccc1I 12747369 RZSYEYUINIIKPU-UHFFFAOYSA-N 472.304 3.034 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)C(C)C)cc1 12802270 ZHVCNBMRYRRFQW-LEWJYISDSA-N 452.020 3.370 0 40 JGAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccccc1OCCOc1ccccc1 12845458 NNUYZNPMOQRCAR-UHFFFAOYSA-N 454.548 3.124 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 12874706 FBZFBPKGIFSYST-XMSQKQJNSA-N 481.640 3.041 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)N(C)C)cc2)C[C@@H](C)O1 12912232 UDGYPYXTRPCBFP-WHSLLNHNSA-N 498.020 3.310 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)n2)cc1 13069246 DQBIRCSLFNQJDO-UHFFFAOYSA-N 452.580 3.430 0 40 JGAB COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C=C[C@H]21 13654842 NCMAQZGVVWQPPE-CIAFKFPVSA-N 450.922 3.445 0 40 JGAB O=C(NCCCN1CCCCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 13676626 JHSJBZQWSYYJBO-UHFFFAOYSA-N 498.693 3.189 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 13682613 FZUSHBVHFZDCHW-UHFFFAOYSA-N 456.495 3.451 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)[C@@H](c3ccco3)C2)cc1 14067444 ZSENUPZAOKUVBH-FCHUYYIVSA-N 456.502 3.429 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cccc2ccccc12 14171540 PVGAKTGWIGMUPM-UHFFFAOYSA-N 453.564 3.093 0 40 JGAB COc1ccc(CNc2nnc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)s2)cc1 14240322 XIKSHXUWWIXFGE-QGZVFWFLSA-N 496.680 3.209 0 40 JGAB CC(C)c1ccc(CN2CCN(CN3C(=O)N[C@@](C)(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)cc1 15517502 QNAVTOBFMXHQKY-VWLOTQADSA-N 465.554 3.261 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3F)nc2O)cc1 16840684 RNMPGUFTBFVFPW-UHFFFAOYSA-N 467.475 3.033 0 40 JGAB O=C(CN1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22792343 KDQXSMMBLMFKFK-UHFFFAOYSA-N 486.922 3.192 0 40 JGAB Cc1ccccc1COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 22834932 BVZWQWPPBKDTOJ-SFHVURJKSA-N 468.369 3.034 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CN2C(=O)NC3(CCCCCCC3)C2=O)CC1 22913284 PDHWFAGQHGSECD-HXUWFJFHSA-N 477.005 3.164 0 40 JGAB Cc1cc(C)n(CCC(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1 23206375 DOOSNJWVAPETKV-INIZCTEOSA-N 468.476 3.316 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1 23873418 HJILKOLUSBIZLZ-WOJBJXKFSA-N 499.633 3.040 0 40 JGAB O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 24688478 GAHQOGYQXOBUPD-UHFFFAOYSA-N 468.457 3.142 0 40 JGAB CN(C)C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c1 31776340 WEJWJOIOFRDPHP-UHFFFAOYSA-N 463.865 3.135 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)n(-c4nccs4)c3C)CC2)c(C)c1 32923069 SAGKVDOFQSJYTN-UHFFFAOYSA-N 458.609 3.314 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1 35396715 OEXXWOHCMNIODY-UHFFFAOYSA-N 482.558 3.422 0 40 JGAB COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)Nc2nnc(Cc3ccccc3)s2)n1 49550275 OLTFWNATFYLZST-UHFFFAOYSA-N 451.483 3.139 0 40 JGAB C[C@H](C(=O)N[C@H]1CCN(Cc2ccccc2)C1)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 62573921 BJZMTHAITSXWLM-GCJKJVERSA-N 485.028 3.475 0 40 JGAB Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)C2(c4ccccc4)CCOCC2)CC3)no1 77196475 GTDIVXBQLOSIOC-UHFFFAOYSA-N 452.536 3.325 0 40 JGAB CC(C)C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)N1Cc2ccccc2C1=O 96114107 KQEURCRREACCRE-VXKWHMMOSA-N 460.534 3.253 0 40 JGAB biogenic O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(Cc1ccco1)CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 101164745 VMTOLTXHEHDERM-VJANTYMQSA-N 492.359 3.032 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1OC 101262535 YQTWGCMFIGPEKT-FCHUYYIVSA-N 488.504 3.126 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1c(Cl)cc(Cl)cc1Cl 102129791 DRRXLAGREKDRDF-TXEJJXNPSA-N 459.713 3.470 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c1 139346181 KNNZZDWJXZCAOL-UHFFFAOYSA-N 476.920 3.462 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222437635 PLJLBMOTKWCWFI-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222484478 JICDPHDAOMVUDW-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)s2)cc1 223246542 DJHYNISUGDRQJG-UHFFFAOYSA-N 460.537 3.150 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223630142 CHUBUVAAJIFUOJ-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)OC)c1 223674394 UAUZZLSCLBHZGM-VXKWHMMOSA-N 464.547 3.195 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224093802 FLXJQCCMGIDACZ-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1 224697146 NMTWTRYLUFCINL-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225104666 KEWMUNOOCMJILA-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 225577975 RXEBBENHELIZSY-UHFFFAOYSA-N 456.615 3.476 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 225751292 HAUPYQCWYTYJHC-UHFFFAOYSA-N 496.969 3.407 0 40 JGAB COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 254698549 NJTSAJPGSSKIGC-HXUWFJFHSA-N 454.548 3.269 0 40 JGAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@](C)(c3cc(N)nc(C)n3)C2)CC1 257238401 HKVBTJMQAJWTLD-VWLOTQADSA-N 467.589 3.258 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1ccnc1 257341664 ZLIJJLHIAYTQGW-SANMLTNESA-N 485.556 3.142 0 40 JGAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1 408578700 LPQDTDBFZQTYPE-NRFANRHFSA-N 489.576 3.077 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408579155 NETXMTJEBURYNK-UHFFFAOYSA-N 493.745 3.142 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1 408646202 VUIQJPLATIZLDE-BVFJQREESA-N 468.509 3.203 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408652581 DMPNQPFFBBPLJK-DUXKGJEZSA-N 474.513 3.499 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408665809 QIQGXXVLBUMUOZ-FJFAMUBHSA-N 488.540 3.013 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 408667977 UIJDBNBRYILANW-QXUYJFJKSA-N 480.948 3.464 0 40 JGAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1 408694222 GGCXETDOKOPBOV-HXUWFJFHSA-N 473.595 3.089 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1cccc(OC)c1 409017439 ZZFOTCQJNCDZHL-PZDOZLBDSA-N 498.988 3.469 0 40 JGAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C 409139175 AXWUKPRIHSOUHY-CYBMUJFWSA-N 498.634 3.076 0 40 JGAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O 409217255 UDTGGOBHGBNEML-XSHGTHSTSA-N 461.277 3.375 0 40 JGAB O[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCn3ccnc3)c2)C1 585274865 PXBNOWDAIOWTPQ-XMMPIXPASA-N 457.958 3.258 0 40 JGAB CN(C)CCOc1cccc(CN2CCOC[C@@](O)(COc3ccc(F)c(Cl)c3)C2)c1 585281992 DWGBKYPVVUCFGI-HSZRJFAPSA-N 452.954 3.062 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1=O 643557434 VUKPFNIDQWJPTK-HHHXNRCGSA-N 480.609 3.430 0 40 JGAB O=c1c(=O)n(-c2ccc(F)cc2)ccn1Cc1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nn1 1775968392 FLXWBVCODKLMIP-UHFFFAOYSA-N 465.794 3.440 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 2037905401 AGKGLYSRDOAFKM-UHFFFAOYSA-N 471.548 3.430 0 40 JGAB COc1cc(C(=S)N2CCCC2)cc(OC)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 2142429 CNESKGWMGOBBLA-UHFFFAOYSA-N 464.565 3.201 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc21 3266043 QKUWMSLRPDMUNJ-HSZRJFAPSA-N 476.554 3.163 0 40 JGAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1C(=O)NC1CCCC1 8778253 CKPPUAJOXAJOSS-UHFFFAOYSA-N 454.615 3.412 0 40 JGAB CC(=O)c1cc(Br)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8986912 JTFGENRHWHFIOR-UHFFFAOYSA-N 481.368 3.454 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)[nH]c1=O 9119841 OSTQNFDBMWBCGJ-UHFFFAOYSA-N 488.629 3.058 0 40 JGAB C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 9290614 VOUFJDQBOXMABB-KRWDZBQOSA-N 463.969 3.297 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CNc1ccc(Br)cc1C 9339297 GDWNXQJFJIDGGM-UHFFFAOYSA-N 456.362 3.067 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 9373294 RZBVVBNPDXDWOX-UHFFFAOYSA-N 490.559 3.376 0 40 JGAB COc1ccc(CN2C(SCCCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9485469 TXERJNZRCSFHMJ-UXHICEINSA-N 460.621 3.407 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@H]1c1ccc(C(F)(F)F)cc1 9716387 DHXVFDPXVCMWEC-GOSISDBHSA-N 471.435 3.486 0 40 JGAB C[C@@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9725641 NABSXHBIJXMSGI-MRXNPFEDSA-N 471.608 3.168 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 9844839 SIXISBIHSNLPSX-UHFFFAOYSA-N 467.469 3.306 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)cc1F 10060232 NMQWOLIUUAAHKD-UHFFFAOYSA-N 463.485 3.419 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 10220737 FBEAVCBAKKSTIS-UHFFFAOYSA-N 463.515 3.325 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 10220903 ISGPAQACYPURKC-UHFFFAOYSA-N 456.911 3.256 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(C)cc1 10383315 BULBQXLQEBOMGY-UHFFFAOYSA-N 460.577 3.307 0 40 JGAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11452212 NSHDZAXALRGEQE-UHFFFAOYSA-N 497.646 3.463 0 40 JGAB Cc1ccccc1-n1ncc2c(C(C)C)nn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21 12663047 ZZABPCRKJZNLAN-UHFFFAOYSA-N 470.577 3.363 0 40 JGAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccc(Br)c(C(F)(F)F)c1 12920866 UGLOZKGGMFFIIX-UHFFFAOYSA-N 456.218 3.500 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13505637 YZGINSORBHXEBF-QFIPXVFZSA-N 472.611 3.445 0 40 JGAB CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C 13506480 WYPIVPIMKMIKKV-XMMPIXPASA-N 499.633 3.368 0 40 JGAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13507046 QUVZEAIVYBVJQM-DEOSSOPVSA-N 469.582 3.408 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713767 LYDDZMKFMNKHOM-OAQYLSRUSA-N 481.640 3.209 0 40 JGAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N(Cc1ccccc1)Cc1ccco1 14157961 VGLZVKQPSOZGSU-HSZRJFAPSA-N 456.502 3.453 0 40 JGAB COC(=O)[C@H](C)NC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)ccc1Cl 14228236 HGNUAXIGNBDWPT-JTQLQIEISA-N 491.349 3.103 0 40 JGAB C[C@H](NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 14246244 IEHSDVCMAIWWJW-HJPURHCSSA-N 455.605 3.220 0 40 JGAB CC(C)C[C@H](C(=O)O[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 16717291 DMLCPFGJJZHVPH-LXGFNABISA-N 495.576 3.048 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/C=C/c4ccccc4)c(=O)n32)cc1 16729295 RGKPELITJBXXLR-MWJXAHRXSA-N 460.555 3.472 0 40 JGAB CCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)cc1 18114630 MCXWWANHSHEQTH-IBGZPJMESA-N 462.472 3.390 0 40 JGAB CCN1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 19856696 AZWJGGQVYXKWAU-UHFFFAOYSA-N 455.502 3.065 0 40 JGAB CCN(CC(=O)N[C@@H](C)c1ccccc1OC)S(=O)(=O)c1ccc(Br)cc1 20014637 SMVSQOOENCFXJB-AWEZNQCLSA-N 455.374 3.346 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(Cc2ccc(Cl)s2)CC1 23791882 JVLGXDIAHJPOQO-MRXNPFEDSA-N 486.034 3.286 0 40 JGAB CCC1(CC)NC(=O)N(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 23866534 GWJJEBDTIHMZOP-UHFFFAOYSA-N 484.547 3.309 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)O[C@@H](C)C(=O)N3CCCCC3)nc3ccccc32)cc1 24971618 GJWGNWXVJVSDTQ-SFHVURJKSA-N 463.534 3.271 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1)c1cccs1 25188886 ZKPQINAIFQLOPI-NRFANRHFSA-N 477.542 3.125 0 40 JGAB O=C(C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)N1CCN(c2ccccc2F)CC1 26111591 JXOCMYPLYNZYCV-UHFFFAOYSA-N 473.614 3.149 0 40 JGAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1 26620827 QAEGEGDEPVKSJS-UHFFFAOYSA-N 498.571 3.463 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc2c(cc1Cl)OCO2 32857998 FWVSNVRPIPXNQK-NRFANRHFSA-N 457.914 3.287 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1ccccc1Cl 33039538 VUMIYXPSOGIHQQ-MRXNPFEDSA-N 479.002 3.022 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cccc(C)c2[nH]c1=O 35314712 PYWHVJYHJNDWGI-QHCPKHFHSA-N 467.591 3.322 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)o1 46749680 JAXBVFIYNJZGOH-UHFFFAOYSA-N 482.558 3.121 0 40 JGAB C[C@@H]1CCN(C(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2S1 57574378 INJDFMRQCOSRKW-QGZVFWFLSA-N 461.609 3.037 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O 62733092 IJJHGQUBOSCSLP-KMRXNPHXSA-N 489.620 3.448 0 40 JGAB CCn1cc(C(=O)NC2CCCCCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338479 WFMRKSMLGLGXLA-UHFFFAOYSA-N 487.670 3.483 0 40 JGAB O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)NC1CCN(Cc2ccc(F)cc2)CC1 95477967 VMELPFDSCACIDZ-IBGZPJMESA-N 456.953 3.420 0 40 JGAB CC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 96113673 ITCQHRIEONFPRW-MSOLQXFVSA-N 470.522 3.138 0 40 JGAB biogenic COc1ccc2c(c1)C1(CCN(C(=O)[C@H](Cc3ccccc3)NC(C)=O)CC1)C[C@H]2CC(=O)O 96268147 FZKXHELRDKJWDU-YKSBVNFPSA-N 464.562 3.265 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)C[C@H](c2c(C)nn(-c3nc4ccccc4[nH]3)c2O)C1=O 100069163 DWMUFYWRBOBNDT-CYBMUJFWSA-N 451.870 3.472 0 40 JGAB O[C@@H](C/N=c1\sc2ccccc2n1C[C@@H](O)COc1ccccc1)COc1ccccc1 100490220 OAHORWXWNJJTCJ-VWQJDKNVSA-N 450.560 3.483 0 40 JGAB Cc1cc(C)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(C)c2c1 100823960 MOCKKYAMSDIZTG-SOSOUPHXSA-N 473.620 3.396 0 40 JGAB COc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3ccc(OC)cc3n2CCSC)cc1 101119444 NCDBNKVPVRTDNF-DQRAZIAOSA-N 480.633 3.374 0 40 JGAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)c1 197596483 XRYULODQCBFDRL-UHFFFAOYSA-N 498.557 3.305 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223075092 NWXITOIXVMJPRY-GOSISDBHSA-N 495.592 3.373 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 223519999 QTWXYGUSLCULCE-UHFFFAOYSA-N 462.955 3.463 0 40 JGAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224630227 QUYQHTLYXYAGOP-IBGZPJMESA-N 459.612 3.070 0 40 JGAB O=C(CCc1nc(-c2ccccc2Cl)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225811575 HJPADOBLNHKZJN-UHFFFAOYSA-N 454.914 3.396 0 40 JGAB Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]21 245231472 DAPPNHWZEJNIAA-RHLCDCOISA-N 452.510 3.277 0 40 JGAB CCn1c(CCCC(=O)N(C)C[C@@]2(O)CCCN(c3ccc(F)cn3)C2)nc2ccccc21 257234859 GVJSSFZVTLWEQJ-VWLOTQADSA-N 453.562 3.403 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261047126 ZMNRZZYACFZBDF-SFTDATJTSA-N 473.639 3.136 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1 408657184 GPUYTUBJCBIOIS-UHFFFAOYSA-N 456.495 3.409 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I 409067675 PFYWQDPPCWYMMC-ITTMYVLYSA-N 461.277 3.288 0 40 JGAB O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 409172180 CQIPPZKTIOUXME-UHFFFAOYSA-N 462.786 3.274 0 40 JGAB COc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166268 CCMFISVKKRMWFF-QHCPKHFHSA-N 461.562 3.160 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)CCC3CCCC3)CCO2)CC1 2037905387 WDTKAEDIIKVBCA-AREMUKBSSA-N 492.060 3.451 0 40 JGAB O=C(CN(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 903665 BDEYLDOIOGOQRT-UHFFFAOYSA-N 456.547 3.018 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(CCOC)c3C)nnc12 3375362 WLPAEWHKEOYPRO-UHFFFAOYSA-N 453.568 3.494 0 40 JGAB Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1[C@H]1COc2ccccc2O1 3477905 QGNQNNLGWIDQNM-MRXNPFEDSA-N 486.351 3.390 0 40 JGAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 3534550 PDRCISDHWAFKKQ-ZDUSSCGKSA-N 463.947 3.478 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399722 ZSAREJITNIUZLT-FDDCHVKYSA-N 469.611 3.404 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)cc1 8635456 PKHYLTZHDCVQNG-WPYKKVEZSA-N 485.654 3.192 0 40 JGAB biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8818858 FJTQOBRLTFUFJH-CNDHBRCFSA-N 476.554 3.091 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H](c1ccc(F)cc1)c1cccs1 8943358 NRNXAIVVIDZGDY-HSZRJFAPSA-N 490.578 3.193 0 40 JGAB C[C@@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2 8950172 BJVLCMGONFAVLA-MRXNPFEDSA-N 471.469 3.358 0 40 JGAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9140210 LHVUMXJJAJXKSB-UHFFFAOYSA-N 484.618 3.499 0 40 JGAB COc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1 9303449 OWMSGSXKVBIRDD-CYBMUJFWSA-N 460.585 3.198 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1 9367736 DYGSPKNGLIYSAI-VOMPUTFMSA-N 454.935 3.070 0 40 JGAB O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1S(=O)(=O)N1CCOCC1 9513826 SBXFMPWEDMZADQ-UHFFFAOYSA-N 450.560 3.233 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)c(OC)c1 9519308 YOOVXHLOKKTOTC-KRWDZBQOSA-N 475.549 3.058 0 40 JGAB CCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1 9578336 AOOKYCWZUDJLMM-UHFFFAOYSA-N 476.562 3.226 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCC2=CCCCC2)cc1 9744975 DGJQEJSIKLAUIO-NRFANRHFSA-N 461.628 3.051 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccccc1OCC 9761819 UMXZUPQIYHPAPX-UHFFFAOYSA-N 451.479 3.134 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1ccccc1 9882202 NNYGYUJKXRHQAZ-SFHVURJKSA-N 459.593 3.488 0 40 JGAB O=C([C@@H]1CN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)c2ccccc2O1)N1CCCCC1 9949370 DJEBNBDFELNEJC-NRFANRHFSA-N 469.925 3.445 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)cs2)cc1 9957621 ZGTALHXZRHMRJZ-KRWDZBQOSA-N 487.603 3.351 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(CC(C)C)c4s3)CC2)cc1 9995918 SANRWQBREBMATA-UHFFFAOYSA-N 476.624 3.218 0 40 JGAB Nc1nc(COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)nc(Nc2ccccc2)n1 10037101 BMJLUNOGOYLYKZ-UHFFFAOYSA-N 465.473 3.254 0 40 JGAB CCOC(=O)c1ccc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc1 10078870 ZZBPHGVGEOJHBZ-UHFFFAOYSA-N 453.490 3.500 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccccc3NS(C)(=O)=O)[C@H](c3ccco3)C2)cc1 10265714 CARCASJYRZIXQE-NRFANRHFSA-N 481.530 3.494 0 40 JGAB CCCNC(=O)[C@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1F 11022469 PLRYJBLZPZBKRF-HNNXBMFYSA-N 471.558 3.205 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)NC1CCCCC1 11291888 XZJXVNWCSLJZNR-KRWDZBQOSA-N 466.600 3.254 0 40 JGAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 11397783 GINVPDYNHQLDMC-UHFFFAOYSA-N 491.525 3.353 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@@H](C)c3ccccc3Cl)CC2)cc1 12751131 FLUPKNLBPUSLOV-SFHVURJKSA-N 450.004 3.222 0 40 JGAB O=C(Nc1nc(CN2CCCCC2)cs1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 12786807 ZDBGSPYHGMPAMQ-UHFFFAOYSA-N 460.581 3.453 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 12825014 UBROVKMIXNDEQV-UHFFFAOYSA-N 479.606 3.003 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12852931 OMUOLMXWNNUWFD-QFIPXVFZSA-N 473.982 3.137 0 40 JGAB CC(C)[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503119 VDCACOFIGMYNSF-QFIPXVFZSA-N 495.642 3.278 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]1COc2ccccc2O1 13564425 RQOSSRWZTUGGCZ-GOTSBHOMSA-N 484.936 3.342 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCC3(c4ccccc4)CC3)c2c1 14094782 VZGKVYNABOWNFZ-UHFFFAOYSA-N 453.564 3.433 0 40 JGAB O=C(Cc1cccc2cccnc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14112083 QESGSQMAPCCUNV-UHFFFAOYSA-N 459.937 3.325 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccsc3)CC2)cc1 14199621 IKDSWLZPHHNSEU-UHFFFAOYSA-N 454.639 3.207 0 40 JGAB COc1ccc(CC(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 14424897 RMPFRQFUFBUKAL-CQSZACIVSA-N 487.405 3.443 0 40 JGAB CCCN(C(=O)[C@@H](C)Oc1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14579761 UDHYAJVJAJEEAV-OAHLLOKOSA-N 456.930 3.031 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019266 SFLQRYRIMLVZKU-HNNXBMFYSA-N 467.551 3.431 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1F 15019634 HNXHUWJBNNAPNV-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)N(C)CCOc3ccc(Br)cc3)ccc21 15328694 XJFJZWQRJGDYDL-UHFFFAOYSA-N 453.358 3.058 0 40 JGAB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)NC[C@@H]2COc3ccccc3O2)cc1 15354820 RQDWXNMREBQLBV-LJQANCHMSA-N 463.490 3.337 0 40 JGAB Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16000524 GDKPMNCRBNOUMA-DDOIHHOZSA-N 466.335 3.189 0 40 JGAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1 16756145 RAXKGMJZQMMGCJ-UHFFFAOYSA-N 486.598 3.262 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1 17306550 IWGYLSRYAMYJRE-UHFFFAOYSA-N 468.531 3.113 0 40 JGAB CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C2CCCCC2)CC1 19366634 AYKWYIMMFVABGF-HSZRJFAPSA-N 493.612 3.038 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)S(C)(=O)=O)cc1 19925855 VWIGJBLRTQZHLQ-UHFFFAOYSA-N 473.624 3.437 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@H](C)C[C@@H](C)C1 19925986 KAMPQKBUOPUWFG-QZTJIDSGSA-N 479.672 3.169 0 40 JGAB O[C@H](COCCOc1ccc(Br)cc1)CN1CCN(c2ccc(F)cc2)CC1 19938634 SHIQYQVHPFKGLA-FQEVSTJZSA-N 453.352 3.167 0 40 JGAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c(C)c1 19941194 VGOTUTLVJUSLSB-UUWRZZSWSA-N 487.597 3.222 0 40 JGAB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C 20467308 AUXQUIVCPSRJFI-CHYNBCOXSA-N 459.631 3.459 0 40 JGAB biogenic,in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 21010277 QMXFEPBADFTWPQ-SFHVURJKSA-N 461.565 3.453 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1N1CCCC1=O 22530108 HBCLJYATPNHQKF-UHFFFAOYSA-N 469.519 3.146 0 40 JGAB C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181062 JDRJAQIHSACUQY-HYBUGGRVSA-N 462.619 3.433 0 40 JGAB COc1ccc([C@H](NC(=O)[C@H]2CC(=O)N(c3ccc(SC)cc3)C2)c2nccn2C)cc1 25502367 WEVOOLJSGHAOSM-JTSKRJEESA-N 450.564 3.409 0 40 JGAB Cn1nc(C(=O)N2CCC[C@@H](c3nnc4ccc(C(F)(F)F)cn34)C2)c2ccccc2c1=O 32789112 MFSSPCAXBZAVQN-CYBMUJFWSA-N 456.428 3.015 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1CCc2sccc2[C@@H]1c1cccs1 32858048 MWDGEYZNOJJCRI-JLCFBVMHSA-N 473.645 3.382 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc(C)ccc2[nH]c1=O 35313571 OUCMGIGRSRHRSS-HSZRJFAPSA-N 467.591 3.322 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N([C@H]3CCC[C@@H](C)[C@H]3C)C2=O)c(OC)c1OC 35830066 GGNQMPXERRPSBP-BQVQDTKYSA-N 487.475 3.282 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(I)cc2)cc1 39986116 WUFILKYLKGVLKW-UHFFFAOYSA-N 488.347 3.339 0 40 JGAB Cn1c(SCC(=O)NCc2cccc(NC(=O)C3CC3)c2)nnc1[C@H]1COc2ccccc2O1 40049342 BIJDNXUOMFAJQH-HXUWFJFHSA-N 479.562 3.085 0 40 JGAB COc1ccc(CC(=O)O)cc1S(=O)(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 40155213 IKKZCKDRIHWLGM-UHFFFAOYSA-N 474.514 3.247 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4O)CC3)cc2)cc1 58167738 IUYLSGPOVZGLAH-UHFFFAOYSA-N 460.534 3.414 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1C 64985383 YNVYTZZSHKHGKY-QFIPXVFZSA-N 466.515 3.377 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c1 89322678 ZQDPTNLSSFQRME-UHFFFAOYSA-N 467.503 3.170 0 40 JGAB CCOc1ccc(-c2nc(Cn3nc4c(S(=O)(=O)N5CCCCC5)cccn4c3=O)c(C)o2)cc1 96511501 DQCKLCWFWGQYHQ-UHFFFAOYSA-N 497.577 3.081 0 40 JGAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100931205 UUBYEWIMGZRZKS-SJLPKXTDSA-N 456.296 3.055 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1F 101109380 FEDABNVMZWDCIY-DLBZAZTESA-N 485.273 3.440 0 40 JGAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)Nc3ccccc3)N2c2ccccc21 103457691 PZHKOCOBRBNEPO-UZZNCIHVSA-N 457.530 3.080 0 40 JGAB CCOC(=O)[C@@H](C)n1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 108197643 JAOHADUTHXWEGX-JVVDOCDTSA-N 465.462 3.238 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222714384 WSOGSCDMUQBIFS-HXUWFJFHSA-N 473.639 3.251 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cccc(N2CCCC2=O)c1 222974952 ICNOIVMMUDDGPM-UHFFFAOYSA-N 471.579 3.178 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223531834 UUNCVGODJNGRIQ-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223533569 SVEBVBKJHAACKN-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224178334 UWQUAQDRSNUBAH-QFIPXVFZSA-N 497.617 3.006 0 40 JGAB COc1ccc(OC)c(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)c1 224718197 NOFWIWPAEYCKQG-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1CN1CCCC1 224777944 YKEGPEREXURMRZ-UHFFFAOYSA-N 457.596 3.006 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224988386 ZDFOFBVOMIEWLE-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225493596 XIZLIDZBRXHFHT-UHFFFAOYSA-N 478.933 3.246 0 40 JGAB CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1 225969119 SEKLPCVDFIEWSZ-HSZRJFAPSA-N 479.558 3.172 0 40 JGAB CCOc1cc(C(=O)NCC(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)cc(OCC)c1OCC 245263594 AYCHYCYNZDSCMV-KZNAEPCWSA-N 478.586 3.334 0 40 JGAB C[C@H]1CN(C(=O)N[C@@H]2CC(C)(C)C[C@](C)(CNC(=O)N3C[C@H](C)O[C@H](C)C3)C2)C[C@H](C)O1 253575946 VFSXOPVVBCODHZ-UAFCZKHFSA-N 452.640 3.209 0 40 JGAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3ccnc(N4CCN(C)CC4)c3)n2)c1 257209717 BRPSFTUSUCKEND-VWLOTQADSA-N 456.594 3.500 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(Cc3ccccc3OCc3ccccn3)CCN2C(C)=O)c1 257251983 JTCUDTRFPFGCCZ-VWLOTQADSA-N 458.562 3.426 0 40 JGAB O=C1CN(CCCOc2ccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)C(=O)N1 257268495 MLXHJKSVAGDGSW-UHFFFAOYSA-N 487.984 3.067 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 261048521 ZSZAJOYRQMVNPO-GOSISDBHSA-N 477.602 3.232 0 40 JGAB Cc1c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408656800 JGAXDNHNNIHAEB-NDQFFAJQSA-N 495.757 3.088 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 408672594 VMPIVUFBMXGHMS-WQTXXOFMSA-N 460.486 3.109 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC 409163873 YYIKVWPVPHDOMK-DJKKODMXSA-N 456.476 3.498 0 40 JGAB CCOC(=O)C1=C(N)Oc2c(ccc3cccnc23)[C@@]12C(=O)Nc1ccc(Br)cc12 524732624 FIHHAEXHFLTZDP-QFIPXVFZSA-N 466.291 3.361 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@](O)(COc2ccccc2)C1 585286045 HBHOUGZIGGSKBM-FXVJXKIMSA-N 452.595 3.050 0 40 JGAB Cc1ccc([C@@H]2OCCC[C@@H]2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1 1148114514 VAFDAUZKUFVAGH-LWSSLDFYSA-N 452.551 3.351 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5ccccc5)ccc4OC[C@@H]3C2)cc1 1772594825 YYQIIBANFPEBKG-NRFANRHFSA-N 493.585 3.068 0 40 JGAB C[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl 3347889 WBQUSQUZXQHCSI-SNVBAGLBSA-N 480.757 3.233 0 40 JGAB Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc21 6444406 UXLDHUFFQGKIJR-UHFFFAOYSA-N 496.618 3.422 0 40 JGAB Cc1ccccc1OCc1n[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1 8850233 ANNGSHIMFDWXCX-UHFFFAOYSA-N 487.607 3.207 0 40 JGAB CCN1C[C@H](CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 9118712 QBHWFVPNGPICMI-NRFANRHFSA-N 471.623 3.150 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I 9262850 HLCPMWXWTPCHFQ-NTUHNPAUSA-N 461.277 3.288 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)n1 9284901 KVGJULXXEATNTN-UHFFFAOYSA-N 484.472 3.252 0 40 JGAB O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)N1CCc2ccccc21 9339498 GPQLYCJIHUAOCO-UHFFFAOYSA-N 483.512 3.413 0 40 JGAB COc1cccc(-n2c(SCc3nnc(C)o3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 9353282 DRYJBNJYIXFTTQ-UHFFFAOYSA-N 486.579 3.177 0 40 JGAB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)c1 9364395 DCCXEMQHDNLYJZ-UHFFFAOYSA-N 491.620 3.080 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](c3ccccc3)C3CC3)CC2=O)cc1 9364935 GULFHVQHWSRDPQ-RDPSFJRHSA-N 469.607 3.338 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1 9467494 JDIBIRXTJLQQNY-UHFFFAOYSA-N 494.598 3.325 0 40 JGAB O=S(=O)(c1cccc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1)N1CCOCC1 9502370 VEEVQUZTFCMICB-UHFFFAOYSA-N 490.578 3.242 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(OC)ccc2OC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9613906 HCTICMMBNUGEBZ-HXUWFJFHSA-N 474.897 3.385 0 40 JGAB O=C(Oc1coc(CSc2ncccn2)cc1=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9829330 PWBYSMGEQNQUMS-CYBMUJFWSA-N 457.895 3.334 0 40 JGAB Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 9860710 BZVJJEIGJPSBBI-SFTDATJTSA-N 468.604 3.129 0 40 JGAB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 9974052 PODPFWODSMTNQQ-SFTDATJTSA-N 492.440 3.378 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c(Cl)c1Cl 10543693 HODGBSJKBKVPRJ-UHFFFAOYSA-N 465.380 3.004 0 40 JGAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(CS(N)(=O)=O)cc1 10706403 IRSLNAGJSYLAAO-LJQANCHMSA-N 486.421 3.243 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OC)ccc(C)c3s2)cc1 11612161 NGULHYBKPJSMLQ-UHFFFAOYSA-N 493.607 3.149 0 40 JGAB C[C@H](C(=O)Nc1cccc(Br)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11719547 LMQREWKNZVMFTF-CYBMUJFWSA-N 472.430 3.281 0 40 JGAB O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 12071587 PBYGDPXXAJNVNF-UHFFFAOYSA-N 490.322 3.282 0 40 JGAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1 12479635 KGTOXJHCICIBTN-OAQYLSRUSA-N 495.605 3.389 0 40 JGAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 12568873 XDBQPYOMLJXYIC-UHFFFAOYSA-N 489.981 3.205 0 40 JGAB 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CCOC(=O)[C@@H]1[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@]1(O)C(F)(F)F 6148001 PVCKRXDGCPPNLP-ABSDTBQOSA-N 454.470 3.215 0 40 JGAB CCCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)c1 8612552 WZVJKWNHFKCWOU-LJQANCHMSA-N 477.579 3.331 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 8727723 FFDKMFUGYDYZMF-HXUWFJFHSA-N 471.267 3.195 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C=C(N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1 8771838 IFXHIDYLRXFJNZ-UHFFFAOYSA-N 462.531 3.052 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2Cc1ccccc1 8824896 GWXPFYHFGOOVHY-UHFFFAOYSA-N 483.931 3.495 0 40 JGAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c1 9208207 IJZOJCFSWNRUHU-UHFFFAOYSA-N 475.954 3.014 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccccc1Cl 9348283 LDTWXWBLPDQPFG-SQWSFHKJSA-N 489.018 3.448 0 40 JGAB Cc1nc2nc(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2c(C)c1Cl 9409743 YTXMSKWSLQQIBT-UHFFFAOYSA-N 452.868 3.305 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(SCCOc3ccccc3F)o2)c1)N1CCOCC1 9507445 TZZJCXUROCCSCO-UHFFFAOYSA-N 465.528 3.068 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2OC(F)F)c1 9509598 XQZAYNJFURQZRO-UHFFFAOYSA-N 483.537 3.407 0 40 JGAB Nc1nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518076 KYDNDCJUUVYMNS-UHFFFAOYSA-N 492.330 3.237 0 40 JGAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9548612 RLKUQRPGAXWYTG-GFCCVEGCSA-N 485.517 3.459 0 40 JGAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9578984 GTRNKWJYPFDISB-QFIPXVFZSA-N 490.025 3.436 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)cc1 9609400 WRYSWQXJHIIVNC-UHFFFAOYSA-N 469.563 3.004 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(CS(C)(=O)=O)cc1 9642686 PUWOQDOONROVOC-UHFFFAOYSA-N 455.536 3.344 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 9791620 SZFGUYWGRIBLIX-UHFFFAOYSA-N 491.635 3.134 0 40 JGAB COc1cc(CN2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc(OC)c1OC 9933447 QPZVFGVBNYSKDW-OAQYLSRUSA-N 453.583 3.273 0 40 JGAB CNS(=O)(=O)c1ccc(CCC(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)cc1 10639997 UBNFWNRVZWBEQY-AWEZNQCLSA-N 450.511 3.192 0 40 JGAB O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NC1CCN(Cc2ccccc2)CC1 12322159 UWGPCWINAJUBRL-UHFFFAOYSA-N 459.594 3.407 0 40 JGAB biogenic CCOC(=O)c1ccc(NC(=O)CSc2ccc(S(=O)(=O)N(CC)CC)cn2)cc1 12608641 LTEUNCSRNITIJY-UHFFFAOYSA-N 451.570 3.020 0 40 JGAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c2nccn2C)cc1 12630014 WKYQDUKHWPAENP-DEOSSOPVSA-N 496.633 3.352 0 40 JGAB Cc1cccc(C(=O)OCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)c1O 12636824 GRORKNDJOUKGQN-UHFFFAOYSA-N 460.552 3.449 0 40 JGAB CN(C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@@H]1CCc2ccccc21 12767613 WGVKWQXUVUBBEZ-JOCHJYFZSA-N 490.025 3.099 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O 12775750 LFEOGKFGRRPMNM-UHFFFAOYSA-N 461.316 3.121 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccccc2OC)NC(C)=O)CC1 13085264 LMGXUZMEMYDMIU-HSZRJFAPSA-N 466.582 3.118 0 40 JGAB COc1ccc(-c2nnn(-c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)n2)cc1OC 13095695 KRCOLWCSOVQGJD-UHFFFAOYSA-N 493.593 3.062 0 40 JGAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1 13501671 JZCUEVSKJJPBTL-UHFFFAOYSA-N 498.536 3.075 0 40 JGAB CC(C)C[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 13505158 FFVUJQDJUBGHHQ-NRFANRHFSA-N 452.534 3.499 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13506507 RVVFGMOHTRPWID-QHCPKHFHSA-N 487.622 3.152 0 40 JGAB CN1CCN(C(=O)c2ccc(N(Cc3c(Cl)cccc3Cl)S(C)(=O)=O)cc2)CC1 13677931 GGGSGJQEQBYIAQ-UHFFFAOYSA-N 456.395 3.347 0 40 JGAB CSCC[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 14185765 HGFCVZIOCFGXKA-IXDOHACOSA-N 452.960 3.119 0 40 JGAB CCOc1ccc(CCNC(=O)CSc2nc3c(-c4ccccc4)cnn3c(=O)[nH]2)cc1OCC 15084785 MQKUKZLXEHSBDQ-UHFFFAOYSA-N 493.589 3.333 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccccc2s1 15275623 ZABUOPBMAWBLJJ-UHFFFAOYSA-N 463.606 3.356 0 40 JGAB COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(Br)cc1 15361875 HWHGFIRSANVHDI-INIZCTEOSA-N 470.341 3.193 0 40 JGAB O=C(c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 15554061 WROVUADGKNMCDF-UHFFFAOYSA-N 450.507 3.314 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1)C1CC1 17051278 SKMGQZXTNSRTFO-UHFFFAOYSA-N 463.559 3.335 0 40 JGAB C[C@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)ccc2N1S(C)(=O)=O 18040133 CWISPGOOPKNLHI-LBPRGKRZSA-N 470.378 3.415 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)c1 19425197 SPGVJWZZRYYGQR-OAHLLOKOSA-N 461.565 3.233 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)cc2c1 19822902 QIRBBVZXPDRKLF-UHFFFAOYSA-N 479.650 3.085 0 40 JGAB Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 19940845 BPQXANXMTQKDNI-DHLKQENFSA-N 470.577 3.458 0 40 JGAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005491 TYFMGCHNOQUDTR-OAQYLSRUSA-N 470.547 3.241 0 40 JGAB Cc1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)ccc1Br 20040918 KHXFLOCTWWFXJS-UHFFFAOYSA-N 453.358 3.172 0 40 JGAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 20098005 WIALVCDQJPYQDS-DEOSSOPVSA-N 499.725 3.028 0 40 JGAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4ccc(OC(F)F)cc4)nc13)O2 22529342 UZZYZFUQCILYFH-HNNXBMFYSA-N 450.409 3.444 0 40 JGAB CCCCCCn1c(N2CCN(Cc3cccc4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 22855258 PETRAFKXPIXFLA-UHFFFAOYSA-N 474.609 3.479 0 40 JGAB CCCC[C@@H](CC)CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc2c(c1)OCCO2 22993401 JATODCSDAKFYHZ-AEFFLSMTSA-N 458.646 3.190 0 40 JGAB COC(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 23128273 XKPPLGNPCPMADM-QGZVFWFLSA-N 494.529 3.398 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)CC2)c1 23989516 SPNPDUWGKYIBIL-DEOSSOPVSA-N 453.583 3.111 0 40 JGAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21 28206651 GXSQRBBMTLJOEF-UHFFFAOYSA-N 461.587 3.396 0 40 JGAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@@H]1C 30883831 DLEIHCAPCXBQFY-NABKPXHQSA-N 466.569 3.172 0 40 JGAB biogenic,in-vitro O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCCCC1 33040296 NUPWFHKOBYSOQB-UHFFFAOYSA-N 450.605 3.152 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325561 TWGYWAOPHOLIAN-JOCHJYFZSA-N 464.591 3.181 0 40 JGAB Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325704 ARIYCLCCQGCGIA-IBGZPJMESA-N 467.547 3.185 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 40039948 JCBOHCRYTWFKPX-UHFFFAOYSA-N 462.837 3.057 0 40 JGAB CN(Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 40135137 OWNJBAJQSJPUCC-UHFFFAOYSA-N 492.601 3.497 0 40 JGAB C[C@@]12CSCC(=O)N1[C@H](C(=O)Nc1nc3c(s1)CN(Cc1ccccc1)CC3)CS2 40146512 AYYHOASPNWOCRX-HRAATJIYSA-N 460.650 3.047 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c1 57493631 USISWLFNZLXSTO-UHFFFAOYSA-N 466.494 3.259 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccc(F)c(Cl)c1 67197349 WXNLMRXUPCEJMC-UHFFFAOYSA-N 490.720 3.429 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)cn(C)c2c1=O 67235720 AKUGPXVPEXCCMV-UHFFFAOYSA-N 450.882 3.481 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1 67286206 RUVAFMDHUQHCIB-JOCHJYFZSA-N 499.409 3.442 0 40 JGAB COc1cc(CN(C)C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)ccc1OC(F)F 89350936 WXDHCRASQYTBMU-UHFFFAOYSA-N 453.486 3.290 0 40 JGAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 89534457 PRHHKNUVVWDDAL-QGZVFWFLSA-N 472.950 3.324 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1Cc1cc(C(C)=O)ccc1OC 96794351 OOFNYGHYODSLNO-GRWUYADLSA-N 483.611 3.064 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O 96833042 DOCFZSCSWDVYBE-DCFHFQCYSA-N 485.544 3.413 0 40 JGAB C[C@H](OC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 100746582 ODSGXGCRTGDBAH-XWQMNKTCSA-N 469.537 3.465 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]43)n2)cc1OC 101261170 UYFGJGYCRJJIFQ-RTWAWAEBSA-N 476.493 3.200 0 40 JGAB CCSc1nnc(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)s1 113481739 WAVZRNRYOHNMED-AGIUHOORSA-N 481.694 3.276 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 216252260 HGNGYDAPYKBKHJ-RUZDIDTESA-N 496.585 3.460 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222391801 SXDLFRWSBBLKGE-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222698576 SYKZALINMTYDKZ-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223090902 ZFIPDMIPXIIDEN-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224249690 MISDQQPUOSOIMX-NRFANRHFSA-N 498.020 3.497 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc(C(=O)OC)c1 224280088 OIYZPKDQVFELGZ-UHFFFAOYSA-N 496.969 3.407 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224536278 GUAQDVQIYVZBPZ-NRFANRHFSA-N 489.638 3.041 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225195211 ZEOHLJFEAGOYGE-FQEVSTJZSA-N 495.601 3.408 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 245015172 LOWVXKICJNKIQK-NRFANRHFSA-N 476.499 3.053 0 40 JGAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cn5ccnc5cn4)C3)c2)n1 257232729 GMDHWPQBYOAQAC-IBGZPJMESA-N 457.538 3.211 0 40 JGAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc3c(c2)OCCO3)cc1 257300495 RUNGAIHXSYEHQC-CHZKFRDHSA-N 465.550 3.279 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 260962470 YLDXJYWVUQHQDO-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 408657389 JVDSPZQDLCPZRK-AWEZNQCLSA-N 491.338 3.310 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c(OC)c1 408660084 KSVDQPAUFYIYGO-FQWSXGTCSA-N 490.512 3.201 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 408838344 VHEFZEVSEPJDLZ-CNSVBDKNSA-N 494.594 3.218 0 40 JGAB O=c1/c(=C/c2cc(Br)c(I)o2)sc2nc3ccccc3n12 408857512 HRVRBBHLGRLYBG-WDZFZDKYSA-N 473.089 3.417 0 40 JGAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(CC(=O)NCc3cccc4c3OCO4)CC2)c1 585273580 PSKMJPIRBLBUDQ-DEOSSOPVSA-N 460.958 3.289 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCc2ccc(OCc3cccc(F)c3)cc2)c(OCC(=O)N(C)C)c1 619790937 JDWNLOHQWGEIHR-UHFFFAOYSA-N 493.535 3.435 0 40 JGAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4)c(=O)n3c2c1 1889095511 QJNSXLAESYGMFK-LJQANCHMSA-N 481.556 3.436 0 40 JGAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc(OC)c1OC 1364060 CSVYJPAWQFSABP-OAHLLOKOSA-N 459.524 3.331 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 2888535 NPHCDVGKCDGAAT-AWEZNQCLSA-N 498.557 3.218 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1 3452772 GTWJIEBSGFRJPO-UHFFFAOYSA-N 462.462 3.234 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3464847 HNAFCQDUZNDMHG-UHFFFAOYSA-N 462.955 3.261 0 40 JGAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 4178541 RKEFPPHQKASXCM-OAQYLSRUSA-N 453.539 3.329 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281216 PMDJZYYLCWLAMP-HSZRJFAPSA-N 489.536 3.058 0 40 JGAB CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccccc4F)cc3C(=O)N2C1 8296941 JTGACHKCCRJRST-YWZLYKJASA-N 467.497 3.035 0 40 JGAB biogenic,in-vitro COCCCNC(=O)c1c(N)n(Cc2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 8836007 GKXCLGIJCQDWKQ-UHFFFAOYSA-N 479.537 3.007 0 40 JGAB Cc1c(NC(=O)CSc2ccccc2C(=O)O[C@@H]2C[C@@H](C)OC2=O)c(=O)n(-c2ccccc2)n1C 8883185 PPHDHYHREOPNGC-DNVCBOLYSA-N 495.557 3.076 0 40 JGAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 8923273 MSKDZMFXIRGPNZ-DEOSSOPVSA-N 481.508 3.478 0 40 JGAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(OC)cc2)cn3C)CC1 9119279 FRMDKTNFLIVNCT-UHFFFAOYSA-N 473.570 3.051 0 40 JGAB CN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 9128033 GSSVCSRUQNMOHJ-UHFFFAOYSA-N 482.514 3.078 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1 9225873 JVWDNONWFSYLNH-UHFFFAOYSA-N 460.596 3.352 0 40 JGAB COc1ccc(Cn2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1OC 9463872 DVEUUCVGSJHVQP-MRXNPFEDSA-N 461.522 3.141 0 40 JGAB CCCC[C@@H](Sc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)O 9517932 DMXMBNKKXYPHBS-IUODEOHRSA-N 464.569 3.274 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)CC1 9614736 INAMHIABVJTNMI-FQEVSTJZSA-N 487.597 3.276 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)C2=O)cc1 9647781 VNGHXFRMJMENAR-MHZLTWQESA-N 486.528 3.031 0 40 JGAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1)C1CC1 9672665 VXGARBAEWLMUDF-CQSZACIVSA-N 461.613 3.399 0 40 JGAB CC[C@H](C)N(C(=O)Cn1nc(-c2cc(C)ccc2C)c2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1 9952356 VKKWGYSFLGWUBL-VQTJNVASSA-N 481.618 3.495 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4nc(C)sc4c3)cc2)CC1 11852934 DYUHASJMJCNVHB-UHFFFAOYSA-N 488.591 3.320 0 40 JGAB O=C(O)[C@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)C1 12324141 YQRLDKDDLIBWHY-ZDUSSCGKSA-N 463.512 3.173 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1 12378214 HEUAZGXTRWXNRA-UHFFFAOYSA-N 463.515 3.033 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 12470509 KBIFGYAIDHARIM-JOCHJYFZSA-N 462.598 3.413 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)ccc21 12568962 LBLFKJOQRPOPJE-AREMUKBSSA-N 491.569 3.202 0 40 JGAB O=C(CSc1ncccc1C(=O)NCc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2 12688383 MRKUHYHRUXWLAM-UHFFFAOYSA-N 465.487 3.200 0 40 JGAB COc1cc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)ccc1OCC(N)=O 12819992 HBMHVKANEJICQN-INIZCTEOSA-N 466.534 3.359 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1ccccc1SCc1cscn1)[C@H]1CCS(=O)(=O)C1 12888968 IPYJCOVRICCJGS-HOCLYGCPSA-N 468.622 3.016 0 40 JGAB C[C@@H]1CN(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C[C@@H](C)O1 12890995 SVEHJIGYNRTYQQ-QZTJIDSGSA-N 465.566 3.026 0 40 JGAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12892015 YZQDBUFHNASBSZ-UHFFFAOYSA-N 466.401 3.098 0 40 JGAB O=C(N[C@@H]1CCSc2ccccc21)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 12986304 AQLDFQKAQDHZKO-QGZVFWFLSA-N 497.436 3.437 0 40 JGAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12998100 PKXSDBJOEJKSCL-FQEVSTJZSA-N 468.406 3.320 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@@H](C)OC(=O)CCNS(=O)(=O)c4ccc(F)cc4)[nH]c(=O)c23)C1 13146063 ZWIKTFISCKUATK-QWHCGFSZSA-N 493.582 3.221 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3cc(F)ccc3C)nc(C(C)(C)C)nc21 13148484 BUIYDGPRCMFEKE-UHFFFAOYSA-N 473.574 3.376 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1 13581078 MQSHQKATODECMA-UHFFFAOYSA-N 452.504 3.050 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O 13686492 FGCRWDMGUYWGHO-QFIPXVFZSA-N 484.553 3.334 0 40 JGAB CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)Nc1nc2ccccc2s1 13956112 SZWGJMYZXDBEJL-UHFFFAOYSA-N 459.582 3.276 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 14201582 CPKCAUHFPWDCAO-ORAYPTAESA-N 459.900 3.334 0 40 JGAB COc1ccc(Br)cc1CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 14235460 LTVPNNGXYWINHQ-UHFFFAOYSA-N 481.821 3.452 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(Cl)cc2)cc1 15109244 ZUJQXBLGTMKDKK-QFIPXVFZSA-N 451.910 3.487 0 40 JGAB Cc1cccc2c(=O)[nH]c(COC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)nc12 16220126 IIMGAQIVCOSLSE-UHFFFAOYSA-N 489.553 3.336 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCC2 16689464 VYTVPTHKOTUJHY-UHFFFAOYSA-N 458.565 3.246 0 40 JGAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)n1 16753779 CRNVQNHVBDEGIX-UHFFFAOYSA-N 460.965 3.144 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C[C@@H](C)O1 17247269 NJUIJTTUOWWCAP-GASCZTMLSA-N 458.565 3.255 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)nn1-c1ccccc1Cl 20012373 RVLMTUNDFHWXAM-UHFFFAOYSA-N 474.970 3.476 0 40 JGAB COc1ccc(-c2nnc3sc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nn23)cc1OC 20486406 YDHJTNCGMNDSDB-UHFFFAOYSA-N 471.495 3.148 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)o2)c1 20787961 AONUTTDQAAWBOA-IYBDPMFKSA-N 466.629 3.364 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(Cc3cc(C)on3)CC2)cc1 22919696 LJKXUHWPQSQUSR-UHFFFAOYSA-N 463.538 3.000 0 40 JGAB COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(OC(C)C)cc4)no3)C2=O)c1 23126680 PQSKPXSHRWDPBN-RTWAWAEBSA-N 492.492 3.034 0 40 JGAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2Cl)cc1 23797572 OJTGKSNKTADBMJ-QFIPXVFZSA-N 494.979 3.326 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 23956703 TYDNTQJNRSUEQY-NRFANRHFSA-N 484.647 3.102 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(Cc3nc(C(C)C)no3)CC2)sc2c1CCCC2 24841318 DCILTSGAOLZQTE-INIZCTEOSA-N 489.642 3.455 0 40 JGAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N1CC(=O)Nc2ccccc21 25688467 GEAHJVIBZRSTNF-OAHLLOKOSA-N 468.510 3.412 0 40 JGAB CC(=O)Nc1ccc(N(C[C@@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 31903745 SNMXKNOJIZSXKH-QFIPXVFZSA-N 456.568 3.023 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 32760550 AWJMLIAHMXFFML-PDDXGAPOSA-N 485.654 3.325 0 40 JGAB COc1ccccc1NC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=S)N=C2O)cc1OC 33628520 FURIRYWNWTZLHA-UHFFFAOYSA-N 475.910 3.129 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(OC)cc2)n1C 34689853 MHDJPXPLNRSVSM-OAHLLOKOSA-N 469.567 3.444 0 40 JGAB CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc1O 35378030 RWDYYHOPPDRWOZ-UHFFFAOYSA-N 467.507 3.110 0 40 JGAB Cc1cccc(O[C@@H](C)C(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)c1 35429468 GAYYDUSVVJPTDS-ZDUSSCGKSA-N 457.537 3.454 0 40 JGAB COc1ccc(NC(=O)NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 39977876 WQJAOARJWKBBJH-UHFFFAOYSA-N 473.283 3.353 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478460 ITVSRFFNHIGBIX-XMMPIXPASA-N 466.557 3.381 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1 57503319 AFODPRLWYFXRCH-GASCZTMLSA-N 466.929 3.371 0 40 JGAB O=C1c2cccc(N3CCN(Cc4cccc5cccnc45)CC3)c2C(=O)N1C[C@@H]1CCCO1 59322710 FCDTZGBUXCBFGM-NRFANRHFSA-N 456.546 3.332 0 40 JGAB CNc1ccc(S(=O)(=O)NC)cc1NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 62602482 HHHPKLJQINBDRS-GOSISDBHSA-N 485.393 3.187 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)cc1 96121276 AZBKPPURRNXKOX-UHFFFAOYSA-N 460.987 3.206 0 40 JGAB CCc1nn2c(=N)c(-c3nc(N)nc(Nc4ccc(C)cc4)n3)n[nH]c2c1-c1ccc(F)cc1 102003548 GTBNEGWSTYRFHD-UHFFFAOYSA-N 456.489 3.392 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 111881197 OXOSMTNMNYRAQM-OAHLLOKOSA-N 478.423 3.417 0 40 JGAB 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Cc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2=O)S(C)(=O)=O)c1C 224693503 XLZZDZQHVKZGRW-UHFFFAOYSA-N 471.623 3.288 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225448632 MBMHNKIQBZZNRU-QFIPXVFZSA-N 494.057 3.337 0 40 JGAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225898687 DQSDEIIFKQCZHS-PMACEKPBSA-N 483.686 3.218 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245229728 DVHSSXLNRGSYTM-OJXRJRMYSA-N 490.487 3.059 0 40 JGAB Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(C4CC4)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@H]2O4)cc1Cl 245230044 KSWINQPILWQBAS-IGDZPSGXSA-N 491.975 3.216 0 40 JGAB Cc1ccc(N2C[C@@]3(CCCN(C(=O)c4ccc(-c5cnn(C)c5)nc4)CC3)OCC2=O)cc1 257309896 UCVQZJFWMVRTRG-SANMLTNESA-N 459.550 3.219 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260981997 OETQUUJBIACCOC-MOPGFXCFSA-N 477.602 3.087 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(Cl)cc1 408618203 DLZCLSNHQXHLPB-UHFFFAOYSA-N 476.986 3.255 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)cc1C 409053394 JQPYIQVSKDDICJ-UHFFFAOYSA-N 467.595 3.475 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409053760 HQJINHGEWBPUIL-ROXTXEQZSA-O 474.537 3.037 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1OC 409059986 TZVYKYGAIVQZRQ-TYDGBJDKSA-O 458.538 3.337 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409232188 OPGMZZMTKJHPJY-VXLYETTFSA-N 488.493 3.451 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1 409391873 OYHXKASYMRULPI-UHFFFAOYSA-N 450.568 3.221 0 40 JGAB CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)on1 643559049 JTEMLUFORNESBY-IBGZPJMESA-N 490.988 3.076 0 40 JGAB C[C@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 1670279102 PJXUJXRISZPHLE-DNVCBOLYSA-N 454.531 3.177 0 40 JGAB CNC(=O)C[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1CCc1ccc(OC)c(OC)c1 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OCVRLHHKKHAZJG-ROUUACIJSA-N 465.502 3.473 0 40 JGAB O=C(COCc1nc2ccccc2s1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8896300 WLKYOFPZBLOQPE-UHFFFAOYSA-N 472.526 3.340 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)oc(C)c12 9339156 UHZRQAAASZSOMB-GFCCVEGCSA-N 485.545 3.206 0 40 JGAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9352281 PVTPILAAPCDYIZ-FZKQIMNGSA-N 474.564 3.063 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 9390401 SUTHLRLMBKHBHP-UHFFFAOYSA-N 482.986 3.496 0 40 JGAB O=C(NC(=S)NN1CCCC[C@@H]1c1cccnc1)c1ccccc1I 9432115 FSEVMVZGUONBBG-MRXNPFEDSA-N 466.348 3.433 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn23)cc1 9578578 ILZRSWWBRVKUTN-UHFFFAOYSA-N 490.589 3.453 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1N1CCOCC1 9579488 XZALCXYRTOBLDM-UHFFFAOYSA-N 459.572 3.297 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 9633782 KCPXZVNRSVRHNA-UHFFFAOYSA-N 457.577 3.321 0 40 JGAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc4ccccc34)c2=O)cc1 9660580 VEZYKMBECHHQGI-UHFFFAOYSA-N 466.497 3.407 0 40 JGAB COc1cc(CN(C)C(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)ccc1OCc1ccccc1 9671533 GFHODUUQRMQXKJ-GOSISDBHSA-N 493.585 3.360 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)[C@H]1CCS(=O)(=O)C1 9715033 OVKFHNDYUUONDB-SFHVURJKSA-N 488.610 3.065 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9782875 WQWYIGCXFDFNPW-UHFFFAOYSA-N 473.334 3.038 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccco1 9789192 LSHYUNPWAPPLEU-OAHLLOKOSA-N 476.580 3.474 0 40 JGAB O=C(CCc1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10027485 IJMVROUELOIAAB-UHFFFAOYSA-N 476.558 3.356 0 40 JGAB Cc1[nH]c(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)c1C(=O)OC(C)C 10458049 YPHPZKSXKUPGPJ-UHFFFAOYSA-N 469.538 3.231 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1 11903901 UPMYZUARFFGUNX-OAQYLSRUSA-N 482.583 3.456 0 40 JGAB COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccc(OCc4ccccc4)cc3)nc21 12080850 GSAXMCITCZFDBI-UHFFFAOYSA-N 467.485 3.462 0 40 JGAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12677013 ZFSUYRPHERAOCP-UHFFFAOYSA-N 454.527 3.036 0 40 JGAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12804471 YCYPDMWOMFEULO-MRXNPFEDSA-N 461.550 3.239 0 40 JGAB O=C(CCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1cccs1 13117008 MHCOWIXKWUXOCW-UHFFFAOYSA-N 456.955 3.259 0 40 JGAB CCC[C@H](c1nnnn1Cc1ccco1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501016 KRAQGYZQCSPCKE-OAQYLSRUSA-N 450.543 3.190 0 40 JGAB COCCNC(=O)[C@H](c1cccnc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13509342 SACZVHUCXSZYMK-DEOSSOPVSA-N 492.967 3.012 0 40 JGAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 13669886 MRJLPJDWAVKVHL-SFHVURJKSA-N 476.595 3.322 0 40 JGAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 14125834 LWXXYHXVYRYYPZ-JOCHJYFZSA-N 471.604 3.443 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 14227661 NJSVVSINVJWLHV-OAQYLSRUSA-N 485.650 3.298 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 19683804 FTIMPAZYOHKRSB-UHFFFAOYSA-N 462.881 3.223 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)N(C)C)c1 20244632 CZGPRLVOZAJWIH-UHFFFAOYSA-N 487.363 3.160 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(Cl)cc1Cl 21238437 PSKIRUDLUJECKW-WSVYEEACSA-N 464.305 3.367 0 40 JGAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCN(Cc2cccc3ccccc23)CC1 22025272 ANLWYFPBANXQSF-DEOSSOPVSA-N 493.629 3.255 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C)c(Cl)cc2OC)CC1 22369984 LMUWSANQMMFHTK-UHFFFAOYSA-N 480.970 3.483 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccc(C)cc1 24970912 LLRWWUXSYOXTLD-GCJKJVERSA-N 458.580 3.450 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 30497371 VHFXWYZANJTUMT-UHFFFAOYSA-N 467.513 3.339 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 31065133 MJFIMSTXYSVPPN-ZDUSSCGKSA-N 466.412 3.257 0 40 JGAB Cc1ccc(OCc2nnc(SCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)o2)cc1 31621163 FJOQXHWRFCELRJ-UHFFFAOYSA-N 467.551 3.425 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 32503295 VPOYUNWRLNLODG-IBGZPJMESA-N 463.625 3.254 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)c(C)c3)[C@H](C)C2)cc1C 35986636 DFEHDADDPPJWSQ-LJQANCHMSA-N 496.651 3.185 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 36845019 DCNDWVAXEJYJDA-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB CCCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1 57671769 KIAPIIJUIJMFFX-QHCPKHFHSA-N 468.627 3.466 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccccc1 59246184 PLUKEWZYMFVMQA-RTWFUWSXSA-N 467.550 3.331 0 40 JGAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)cnc23)c1 67235604 RNXOHCRHQRGORW-UHFFFAOYSA-N 450.926 3.423 0 40 JGAB COC(=O)C1=C(CN2[C@H]3CC[C@@H]2CC(O)(c2ccccc2OC)C3)NC(=O)N[C@H]1c1sccc1C 100472922 DHDKDDDVUNEPLR-VEDSHWFLSA-N 497.617 3.361 0 40 JGAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc1)n2C 100821000 KSYKDZZTPGGDFI-XGBCSFPLSA-N 487.603 3.188 0 40 JGAB Cc1ccccc1OCC(=O)N[C@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 101982010 ZIKQGYNALNCREM-WHSLLNHNSA-N 484.811 3.467 0 40 JGAB C[C@@H](NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 104571049 SGAJXODQSFLBBT-WZONZLPQSA-N 456.498 3.315 0 40 JGAB C[C@]1(O)[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 104853713 ZPFLNAMPENZJSE-PDMAMLTQSA-N 476.481 3.402 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2OC)c1 139152822 WCAFEBFLPATTBC-UHFFFAOYSA-N 450.875 3.266 0 40 JGAB C[C@]1(O)[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 143648899 ZPFLNAMPENZJSE-SDDHZKHCSA-N 476.481 3.402 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222607761 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Cc1cccc(OC[C@@]2(O)CN(Cc3ccc(OCCn4cc(Cl)cn4)cc3)CC[C@@H]2O)c1 585284372 XMLOUSUNBMQVGD-DQEYMECFSA-N 471.985 3.301 0 40 JGAB O=C(CN1CCCC1=O)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3cccc(c3)OC2)CC1 643562257 HHYVLIVHTXGNDQ-QHCPKHFHSA-N 497.636 3.102 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1 628078 FUEPJEKGIUSUJI-QGZVFWFLSA-N 461.584 3.264 0 40 JGAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cccc2ccccc12 687506 VWUISYOZJXMDOM-UHFFFAOYSA-N 475.530 3.358 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 861974 XXYBVLCEZVKIBJ-AEFFLSMTSA-N 480.302 3.310 0 40 JGAB Cc1c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 953339 MDMSJQVAZRPBTH-FQEVSTJZSA-N 488.997 3.320 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCc2ccccc21 991071 SUHBVRIOFBHUCX-UHFFFAOYSA-N 454.573 3.498 0 40 JGAB COC(=O)c1nc2[nH]n(-c3ccccc3)c(=O)c2c(C(=O)OC)c1[C@@H](C)C(=O)c1ccccc1 1591696 CIQJMJQXTUYGCP-CQSZACIVSA-N 459.458 3.273 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1OC 3503764 DLTCKHZGEMPPFB-FQEVSTJZSA-N 472.538 3.049 0 40 JGAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 6238944 SCCQFCDGUCSTOW-UHFFFAOYSA-N 455.580 3.459 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6462131 VXRLFCAQQUVAIF-LJQANCHMSA-N 499.593 3.427 0 40 JGAB CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 6544885 MAMIGLHSSPNZDL-YFIVPJIISA-N 498.535 3.127 0 40 JGAB C[C@@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 6548031 TXMYXWWXHJQKGR-TWPWNMBMSA-N 486.572 3.214 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)cc1 8893457 ADJNCGBIUJPJMR-SFHVURJKSA-N 473.576 3.053 0 40 JGAB CCOc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O 9120053 GVUIDZINZHWDCT-UHFFFAOYSA-N 489.576 3.492 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nn(-c2ccccc2)ccc1=O 9129597 STZVMFISNOLIAR-UHFFFAOYSA-N 452.536 3.050 0 40 JGAB O=S(=O)(NCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 9226762 KJPFAJFBVMHJJV-UHFFFAOYSA-N 490.447 3.371 0 40 JGAB CC1(C)CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)CC(C)(C)N1 9303905 IUBLAVQBWHHJCO-NRFANRHFSA-N 477.609 3.191 0 40 JGAB COc1ccccc1Cc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 9426589 GBXINVVJCGTBKL-KRWDZBQOSA-N 454.527 3.306 0 40 JGAB COc1ccc(C(=O)N2CCO[C@H](C)C2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9468145 ZMUOLYKTDIAGFP-CYBMUJFWSA-N 469.357 3.119 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 9525973 IPOTXKTYDKWEDP-MRXNPFEDSA-N 458.898 3.360 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1CCc1ccccc1 9585014 GNYZIEFVUWOVNJ-FQEVSTJZSA-N 486.663 3.428 0 40 JGAB C[C@H](NC(=O)COC(=O)CNC(=O)c1ccc(Br)o1)C12CC3CC(CC(C3)C1)C2 9612570 RERJJEDFIPWZTM-PXRHCINRSA-N 467.360 3.036 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1)c1cccc(F)c1 9614392 LHVCPFBUOHSZTM-UHFFFAOYSA-N 467.522 3.225 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1 9630811 UYGHFAIKOQYQQX-UHFFFAOYSA-N 465.959 3.484 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1 9646427 DNVJMQLYZCPRAE-UHFFFAOYSA-N 484.578 3.095 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCCSc1ccccc1)n2C 9731358 DONKKYBZLUAFIQ-UHFFFAOYSA-N 460.625 3.055 0 40 JGAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(OC)c1 9779124 OZYMWKBUVOBHHU-UHFFFAOYSA-N 481.574 3.467 0 40 JGAB CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)Cc1ccc2c(c1)OCO2 9780042 MIUFAERHHFRFKM-UHFFFAOYSA-N 481.574 3.307 0 40 JGAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9953321 USGUMLFJHVKTFY-UHFFFAOYSA-N 499.614 3.427 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4Cl)o3)CC2)cc1 10337682 GSTSUZDTSYMORO-UHFFFAOYSA-N 476.942 3.438 0 40 JGAB COc1cc(NC(=O)[C@H](C)NC(=O)c2ccc(Br)cc2)ccc1N1CCCC1=O 11446259 GNWSRLGSBMSESV-ZDUSSCGKSA-N 460.328 3.342 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1 11847407 XLOKENLVXSUYAL-UHFFFAOYSA-N 455.517 3.419 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(OC)c(Cl)c2)c2cccnc2)cc1 11907065 SRFCEWKPVNRJTG-NRFANRHFSA-N 496.994 3.246 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)n1C[C@H]1CCCO1 12532042 HHTVTPOTGOIFCY-OAQYLSRUSA-N 488.606 3.498 0 40 JGAB C[C@H]1CN(CCCNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)C[C@H](C)O1 12544108 PPXOJISCHPGZDI-HOTGVXAUSA-N 470.570 3.416 0 40 JGAB NC(=O)[C@@H]1CCCN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)C1 12680233 LUPJHNORYSRTJC-QGZVFWFLSA-N 486.494 3.120 0 40 JGAB COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C)C(=O)NC1CCCC1 12701664 XDAKXBQMGDRIPF-QGZVFWFLSA-N 480.544 3.277 0 40 JGAB CCOc1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N(C)C)c3)n2CCC(=O)O)cc1 12743456 OKGZTTLLWIFPNP-UHFFFAOYSA-N 490.607 3.361 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 12747605 MOPWFUDKBNMROG-UHFFFAOYSA-N 450.461 3.423 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(C3CC3)nc21 12790087 RJPDCVBTFPGYJP-QHCPKHFHSA-N 475.549 3.014 0 40 JGAB COCCNC(=O)CN(C)C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 12793733 PXKVUDVDOKZGCS-UHFFFAOYSA-N 456.340 3.499 0 40 JGAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(S[C@H](C)C(=O)Nc3cc(C)on3)s2)no1 12809258 XBGHQPYDNZMORR-AOOOYVTPSA-N 454.559 3.370 0 40 JGAB O=C(COc1ccc(-c2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12885330 BKRWKRIMSJFMLG-UHFFFAOYSA-N 466.559 3.070 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCCOc1ccc(Cl)cc1 12916518 CABRQICTTKIWBO-UHFFFAOYSA-N 485.027 3.420 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1 12923418 WQTXQOMLLMRSNS-UHFFFAOYSA-N 471.510 3.346 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 13121107 DFVHRYWQAAXXII-VWLOTQADSA-N 491.613 3.241 0 40 JGAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CCCCC1 13149541 IZYYEPQNKOJLIP-UHFFFAOYSA-N 452.479 3.243 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c3nc(C)nn23)NC(=O)N[C@H]1c1ccco1 13230319 QVCSRAYTMUSZMG-SFHVURJKSA-N 464.507 3.142 0 40 JGAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 13565169 CJQUYUMKZXOJCG-GOSISDBHSA-N 486.619 3.447 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cccc(Cl)c2)cc1 14412444 CTKSIJSBVKKPFR-UHFFFAOYSA-N 454.976 3.475 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc2)C[C@@H](C)O1 14628819 YQRZVFVYRBFLLH-JKSBSHDWSA-N 480.030 3.171 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 15196078 LOTYUGAXAOVNPG-QZTJIDSGSA-N 490.626 3.222 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)c1 18018643 ZHFKIWHMRKTNNP-HSZRJFAPSA-N 485.606 3.104 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 19818350 GHTSQVGJBOXEOW-YADHBBJMSA-N 467.522 3.292 0 40 JGAB Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2cccc(C(F)(F)F)c2)n1 19944566 QMRNBWRRCACMBB-UHFFFAOYSA-N 487.486 3.263 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)n2C)cc1 21469160 HPEGWPYNXCAEHP-HNNXBMFYSA-N 489.623 3.297 0 40 JGAB C[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22335107 TYAQSDXZCFZRAO-GFCCVEGCSA-N 479.407 3.040 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CNC(=O)c1ccc2c(c1)OCO2 23732349 ABQQXMBIMQBWFL-UHFFFAOYSA-N 468.941 3.319 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 23908814 GMRACAUUSZQIFH-UHFFFAOYSA-N 463.607 3.256 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccco3)C2)cc1 26111214 DYNVRVYOXVSSQO-GOSISDBHSA-N 497.573 3.258 0 40 JGAB CN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(=O)(=O)c1cccs1 26114087 WPAKCUMBUKUMMY-UHFFFAOYSA-N 456.549 3.016 0 40 JGAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCC(Cc3ccccc3)CC2)cc1C 28210091 AWWGYDKMEUMOQT-JOCHJYFZSA-N 470.591 3.165 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cn4cccn4)cc3)C2)s1 29231341 ZKQMHPODYLIULP-FQEVSTJZSA-N 458.609 3.018 0 40 JGAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 31458022 HBBQDAQPAMFQAW-UHFFFAOYSA-N 468.863 3.218 0 40 JGAB CCOC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1 32103224 PDVOATWGSMTQND-NRFANRHFSA-N 450.495 3.320 0 40 JGAB COc1ccccc1CCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 32616104 CMWOCVXKOBXGIE-SFHVURJKSA-N 494.573 3.340 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640240 OJCXYXFNVGUJRU-QUCCMNQESA-N 489.619 3.034 0 40 JGAB O=C(NCCSCc1ccc(Br)s1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 32768834 HTQXIYVXTHLBMO-UHFFFAOYSA-N 478.459 3.286 0 40 JGAB O=C(COc1ccc(Br)cc1)Nc1ccc(F)c(NC(=O)CCN2CCOCC2)c1 32935173 YMNLCLCFBQBRME-UHFFFAOYSA-N 480.334 3.267 0 40 JGAB O=C(c1sc2ccccc2c1Cl)N1CCN(CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 33350453 WCBZQVKRUJIHPO-FDCRZUCXSA-N 469.994 3.120 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N1CCN(c3ccccn3)CC1)CC2 35380308 JOQRPAWAIWJNPJ-MUUNZHRXSA-N 472.589 3.395 0 40 JGAB COc1ccc([C@H](NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2)cc1 35380342 QUAHUDKQURZANT-HHHXNRCGSA-N 493.629 3.048 0 40 JGAB COc1ccc(Br)cc1CN(C)CC(=O)N1CCN(Cc2cccs2)CC1 39985843 ZCTRXPRTVGSZOZ-UHFFFAOYSA-N 452.418 3.295 0 40 JGAB COc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc(C)cc5)CC4)nc3s2)cc1 41085900 WWJPEHOSSNRVFB-UHFFFAOYSA-N 490.589 3.485 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)[C@@H](C)Oc1ccccc1 41089559 FIILBDIRNWBHKW-MRXNPFEDSA-N 477.473 3.368 0 40 JGAB C[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(Br)c4)c(=O)c3s2)C1 67226238 YKEMMEVMWSUOML-LBPRGKRZSA-N 462.373 3.491 0 40 JGAB COC(=O)c1nc(NC(=O)[C@@H](c2ccccc2)n2cnnn2)sc1-c1ccccc1Cl 95480166 NKCXYKGSBSZQCI-MRXNPFEDSA-N 454.899 3.465 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccccc1OC(F)F 96600703 PGCRXAXNSFUUCN-LICLKQGHSA-N 462.430 3.483 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 102174127 BVCXIJMARQVNQU-MRXNPFEDSA-N 464.831 3.359 0 40 JGAB CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(C(N)=O)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102766872 GWQUOVSOHSQISO-NJDAHSKKSA-N 453.495 3.189 0 40 JGAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1 108136706 DSWXECJWSIIUOY-QHCPKHFHSA-N 451.914 3.378 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1 222956218 DZORYJLQMRGWAR-YLJYHZDGSA-N 460.958 3.440 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222984529 MTXMOHVGOTWMOX-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223131591 OIIRPRUSCKGMBD-DLBZAZTESA-N 498.020 3.432 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1 223560339 DMDJNGQPXZLRFI-UHFFFAOYSA-N 466.610 3.189 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224185081 JTAYHRKGSMWRGC-NRFANRHFSA-N 473.639 3.259 0 40 JGAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C 224386937 QRDVGGDLEGEVDT-QHCPKHFHSA-N 458.624 3.473 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225474080 DLWWIWDVZGMVEW-SFHVURJKSA-N 495.592 3.453 0 40 JGAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1NS(C)(=O)=O 225476282 GMOIDBWCOOEKAM-LEWJYISDSA-N 471.608 3.286 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 225542641 PYMRAAFBCIAVRR-QGZVFWFLSA-N 472.542 3.243 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCCCNc1ccnc2cc(Cl)ccc12 226069353 BPEDGNIHZGPEKQ-UHFFFAOYSA-N 494.976 3.275 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245229597 BPXMWJCHWMBBHC-NNYDRHDLSA-N 498.967 3.235 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3OC)C2)c1 408561866 WFXNTYITKJBLIU-CQSZACIVSA-N 468.959 3.405 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1 408591049 IPDKDZDOXJVKSC-VXFXUCHBSA-N 497.661 3.344 0 40 JGAB Cc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1S(=O)(=O)Nc1ccccc1 408616697 HMMNWGXMWNSJCE-UHFFFAOYSA-N 450.520 3.239 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)Cc1ccccc1 408636660 SEVOTEPMXHTIRN-UHFFFAOYSA-N 459.955 3.251 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 408658884 JDZUWCPNORWJLR-UHFFFAOYSA-N 465.687 3.189 0 40 JGAB C[C@H](NC(=O)COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1 408668202 VBGQPQYTQMZCEV-PITOCHARSA-N 494.547 3.299 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408871553 HFHVAZXWPGZJKN-JKALPCAWSA-N 497.960 3.171 0 40 JGAB CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)c2cnccn2)CC1 643566341 CLSICYRZTJQHET-UHFFFAOYSA-N 476.556 3.414 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)cc12 878520 OPUQXPQBCUVBKA-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OCC(=O)O 2086235 STLIHCSWUZWWBI-ZSOIEALJSA-N 479.226 3.108 0 40 JGAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 2693809 XRQBTPCLPZEKRF-IEBWSBKVSA-N 496.010 3.071 0 40 JGAB O=C(O)CCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1 3188052 ZEYQMCAWSGGRFS-XQNSMLJCSA-N 481.512 3.296 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@@H]2CCCO2)c(OC)c1 4388553 KODKWSVVLQRTKH-KRWDZBQOSA-N 455.540 3.267 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2cccs2)CC1 8848688 BOYNBKOQLWIBJO-UHFFFAOYSA-N 471.000 3.280 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)N1CCCCC1 9096931 PICFWZUYNSYQFD-UHFFFAOYSA-N 484.530 3.072 0 40 JGAB C[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccnc1 9157800 SJONIGQPPJYAHT-OXQOHEQNSA-N 465.579 3.385 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c(OC)c1 9243568 CFQVPEUYAMEXJJ-UHFFFAOYSA-N 481.940 3.157 0 40 JGAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 9263352 PEYBOSVCTIITKN-INIZCTEOSA-N 465.579 3.479 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 9469199 FZDDEYKXQIGGIG-HNNXBMFYSA-N 450.495 3.127 0 40 JGAB COc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC 9517653 FVLGGZUXNWVEAQ-UHFFFAOYSA-N 467.526 3.423 0 40 JGAB Cc1cc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1Br 9519404 NKAGROXBSYVVBV-UHFFFAOYSA-N 484.350 3.392 0 40 JGAB O=c1cc(CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)nc2sccn12 9549515 HGFRGFLXCKIYMF-UHFFFAOYSA-N 498.586 3.181 0 40 JGAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)cc1 9600040 MZQIWBOIWRBHIE-INIZCTEOSA-N 450.586 3.357 0 40 JGAB CCN(C(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1)[C@@H]1CCS(=O)(=O)C1 9662871 NPCJRKRFMLDMNN-QGZVFWFLSA-N 459.593 3.162 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(C(C)C)cc4)[C@H]3C2=O)cc1Cl 9675023 XVWXDFBLYIEEMR-WOJBJXKFSA-N 455.902 3.404 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(F)c2)c(C)c1 9746079 PSSYWTICKBSGEP-OAQYLSRUSA-N 475.586 3.439 0 40 JGAB Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1C 9750027 URLSIYOCQNGOTL-LJQANCHMSA-N 461.559 3.131 0 40 JGAB Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 9860680 SAMLBJKVLZFXED-XZOQPEGZSA-N 498.674 3.070 0 40 JGAB COc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 9973767 KDUIGLXJGZFFNQ-RTWAWAEBSA-N 463.442 3.170 0 40 JGAB Nc1nc(N)nc(CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccccc2)n1 9984426 RWFITNRJEPNMFV-UHFFFAOYSA-N 454.947 3.201 0 40 JGAB Cc1c(C)n2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1[C@@H](C)c1ccccc1 10233696 HESDQNFBHQYRFD-KRWDZBQOSA-N 473.508 3.398 0 40 JGAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1csc(N(C(C)=O)c2ccccc2)n1 10422522 ZJVXGVNFWZNKFP-GOSISDBHSA-N 451.570 3.075 0 40 JGAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2c1CCCC2 11132156 HEPDRMGYXFZQOI-UHFFFAOYSA-N 492.619 3.462 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1 11134181 QJXYTPXZADOMCT-INIZCTEOSA-N 476.551 3.062 0 40 JGAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Br)ccc1OC 12467757 ZXUQWIYHFGDKTO-GOSISDBHSA-N 471.315 3.380 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12480008 OWOKWEAENQIYSR-OFVILXPXSA-N 461.566 3.239 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)N(C)C)cc1 12532518 OJJPGQKPEBWMCJ-JOCHJYFZSA-N 497.573 3.257 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12538178 OVKFHNDYUUONDB-GOSISDBHSA-N 488.610 3.065 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1 12577498 MIULMVGHABPCRN-OAQYLSRUSA-N 474.533 3.005 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3)CC2)c(C)c1 12678365 BYKZNCHPEJZLIE-XZOQPEGZSA-N 489.682 3.264 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3)c12 12785586 FZEXKBCNUZEKMA-MAUKXSAKSA-N 482.562 3.161 0 40 JGAB Cc1cc(N2CCN(CC(=O)Nc3ccccc3I)CC2)nc(C(C)C)n1 12787077 XTYMNSNGPODSAH-UHFFFAOYSA-N 479.366 3.274 0 40 JGAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCC[C@@H](C(=O)O)C4)c(C)c13)CCC(C)(C)O2 12893596 LGMJHIIQTGTXJE-OAHLLOKOSA-N 457.523 3.469 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(c1ccccc1)c1ccccc1 12904966 GBIIZXFFQOOFJK-UHFFFAOYSA-N 466.559 3.236 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12915560 CQBGOBGGODBYDD-HXUWFJFHSA-N 468.406 3.320 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)c(C)c1 13040489 YIAQDUKPMYKXIK-UHFFFAOYSA-N 472.998 3.073 0 40 JGAB CC[C@@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 13085618 SHTSHYPZJCGIOA-QGZVFWFLSA-N 454.600 3.190 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13113403 FJIHMUQGUFLLFL-UHFFFAOYSA-N 490.947 3.233 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1 13120985 NCNHMYSPVKBPSH-UHFFFAOYSA-N 497.668 3.417 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1)NCc1ccc2c(c1)OCO2 13502010 HMFVSHSOSSPSBX-UHFFFAOYSA-N 472.567 3.068 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCCC4)cc3)CC2)cc1 16507504 HHEDSNVYZIWTKI-UHFFFAOYSA-N 485.650 3.398 0 40 JGAB O=C(c1ccc(I)cc1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 16689882 UZENYLNTRRSVNM-UHFFFAOYSA-N 477.350 3.034 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20019372 IHDBWTFJAFEICF-SFHVURJKSA-N 484.574 3.439 0 40 JGAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)ccc1OC(C)C 20034620 VXUZSMGKXACNQI-UHFFFAOYSA-N 452.598 3.261 0 40 JGAB COc1cc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)ccc1OC(C)C 20244305 ZJSDHBNVQFRKJP-UHFFFAOYSA-N 463.600 3.028 0 40 JGAB C[C@@H](NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccc2c(c1)OCO2 22357575 CMOUJXKDGGPAEB-MRXNPFEDSA-N 466.563 3.160 0 40 JGAB CCn1nccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(C)o1)C(C(=O)Nc1ccccc1C)=C(C)N=2 22745555 CLKBNDBBSLEEPU-YJADQXIJSA-N 487.585 3.300 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23538147 IEMYHTXQTDWDJP-UHFFFAOYSA-N 460.578 3.459 0 40 JGAB COc1ccc(CNC(=O)c2nnsc2NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 25183874 DYFBKALPMBNHAQ-UHFFFAOYSA-N 486.985 3.484 0 40 JGAB CN1C(=O)c2ccc(NC(=O)COC(=O)c3ccccc3OCc3ccc(F)cc3)cc2C1=O 25460014 OMHMIDPAMPJOGT-UHFFFAOYSA-N 462.433 3.426 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 28023946 KDSHDUKPKXKQFE-UHFFFAOYSA-N 495.576 3.178 0 40 JGAB C[C@@]1(CSc2ccccc2C(=O)O[C@@H](C(=O)N2CCCCC2)c2ccccc2)NC(=O)NC1=O 28063858 GASBJYSCVWHRIW-NLFFAJNJSA-N 481.574 3.287 0 40 JGAB COc1ccc(CCNC(=O)CC(=O)Nc2nc([C@@H]3COc4ccccc4O3)cs2)cc1OC 28285866 RRRVFQXUXCMPPJ-NRFANRHFSA-N 483.546 3.360 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)NC(=O)N[C@@H]1c1ccccc1 28954963 NITFECSNCKPZAU-OAQYLSRUSA-N 489.498 3.094 0 40 JGAB Cc1nc2c(C(=O)NCc3ccco3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616044 IGWLCGRYHZYTJP-AWEZNQCLSA-N 456.549 3.351 0 40 JGAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(CC(=O)N2CCCC2)CC1 36386292 UHTIIJVTYVQTHO-ZHACJKMWSA-N 489.645 3.440 0 40 JGAB Cc1ccc(N2CN(CCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1 38829891 KNMMCFUUDFPQAJ-UHFFFAOYSA-N 459.594 3.152 0 40 JGAB O=S(=O)(NC1(c2ccc(Br)cc2)CC1)c1ccc(S(=O)(=O)C(F)F)cc1 48302169 BREGPSZQAQMMEX-UHFFFAOYSA-N 466.325 3.413 0 40 JGAB Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C 49400427 QWGWNFLSEYWFRE-UHFFFAOYSA-N 488.013 3.454 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57415025 CJUQSNORVXMFRB-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58171297 DDNHVFJEBBCVQA-UHFFFAOYSA-N 453.546 3.357 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 62566461 PZRUZZYBOIPJQF-QYBDOPJKSA-N 487.556 3.395 0 40 JGAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)c1C 67218556 UFFVNFWNXNUGQE-UHFFFAOYSA-N 455.486 3.425 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1 67236545 RLQIOACDTNCSRV-UHFFFAOYSA-N 451.508 3.364 0 40 JGAB CCOC(=O)C[C@H](c1oc(CO)cc(=O)c1O)c1cc2cc(C)ccc2n(CC(C)C)c1=O 71283829 OJCGYCTWRGDBLY-SFHVURJKSA-N 455.507 3.202 0 40 JGAB CCOc1cc(/C=C2/N=C(c3ccc(OC(F)F)cc3)OC2=O)ccc1OCC(=O)N(C)C 96635192 NOGCQLFQAUXJAZ-GZTJUZNOSA-N 460.433 3.498 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222879829 WTMIROUVHYEKPK-FQEVSTJZSA-N 497.592 3.227 0 40 JGAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc2c(c1)CCCC2 223070654 FGVLPHRUMNZJCE-HSZRJFAPSA-N 472.607 3.476 0 40 JGAB CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223125876 COIBJJWXCIYSJN-QHCPKHFHSA-N 458.002 3.138 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223861990 VTWOYENWSOKGFX-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 225217813 QGSPBSVHAZRRPI-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225288725 NJEDZDXSEWJSGY-UHFFFAOYSA-N 451.976 3.126 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)s1 225297403 FILZIKIOUKUBKM-UHFFFAOYSA-N 478.577 3.165 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225502199 DJCCAJFCRXUQQW-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)C2CCCCC2)cc1 226064100 DRJFSJHVTMLHGN-UHFFFAOYSA-N 473.595 3.075 0 40 JGAB CN([C@@H]1CCCN(C(=O)c2cccc(Cn3ccnc3)c2)CC1)S(=O)(=O)Cc1ccccc1 257330948 XQSUTRWQGOJLGH-XMMPIXPASA-N 466.607 3.388 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1 408667928 UFSKVGFPHIIUDF-NSKCIOLFSA-N 474.557 3.049 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)cc3)CC2=O)cc1 408673636 XGJJHBKEBKWYEY-ZQMYSKGWSA-N 474.513 3.499 0 40 JGAB COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(OC)c1 409378089 NFUCGNNMZZKHCL-MTJSOVHGSA-N 468.531 3.334 0 40 JGAB C[C@@H](c1ccc(F)cc1)N(C)CC(=O)N1CCN(C(=O)CN(C)[C@H](C)c2ccc(F)cc2)CC1 514858984 QVYSVWLZOYEHFF-BGYRXZFFSA-N 472.580 3.321 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1)OCCO3 919404 UOTRSSMOSDVZFY-UHFFFAOYSA-N 470.478 3.423 0 40 JGAB COc1ccc(CN(C[C@@H]2CCCO2)C(=O)CN2C(=O)[C@@H](C)Oc3ccc(C)cc32)cc1OC 1362233 OLJLWZLGVAGWBA-QUCCMNQESA-N 468.550 3.334 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(OC)cc1 1459544 MSHYZSOGEPIDEG-UHFFFAOYSA-N 453.491 3.426 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 2638409 VEXJYPGZAQHXEI-UHFFFAOYSA-N 488.591 3.005 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1ccc2c(c1)OCO2 2690989 QGACHVBYTVFUNB-UHFFFAOYSA-N 480.473 3.341 0 40 JGAB CCOc1cc(C(=O)CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1O 3431310 GWEZJKRFDOCNQC-UHFFFAOYSA-N 454.479 3.061 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3490339 AAUDDQBRVCHSPD-UHFFFAOYSA-N 450.822 3.062 0 40 JGAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 4354178 PRCZGQCBEJLEHF-XUZZJYLKSA-N 479.508 3.218 0 40 JGAB CCC[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6501533 LUIRGXGIJQNFJL-QGZVFWFLSA-N 469.542 3.095 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 8824706 ROEQBCOKWFOUQF-QGZVFWFLSA-N 488.953 3.423 0 40 JGAB CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 9405322 POWOJWFPOWIRPX-LJQANCHMSA-N 481.578 3.283 0 40 JGAB COc1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 9418429 COZVHRBCPLEUCC-ZWKOTPCHSA-N 465.984 3.062 0 40 JGAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1 9511941 AVSSRDAGRRUVFW-UHFFFAOYSA-N 491.541 3.250 0 40 JGAB Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519722 DDZYOYNFKHRTMT-UHFFFAOYSA-N 467.591 3.052 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9665628 LNTFGIDNKLIGBD-UHFFFAOYSA-N 495.573 3.155 0 40 JGAB COc1ccccc1CNC(=O)c1cc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)ccc1C 9670768 ZJEOZRHTXLRLIC-UHFFFAOYSA-N 495.601 3.467 0 40 JGAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n(C2CCCC2)c1C 9731529 HKVACFGMUZQDQC-UHFFFAOYSA-N 476.668 3.381 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1 9749708 XZLLHJNQVDXBPD-UHFFFAOYSA-N 499.571 3.461 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc6ccccc56)CC4)ncnc32)cc1 9850200 JWIJZBGIFNWLFD-UHFFFAOYSA-N 465.517 3.335 0 40 JGAB C[C@@H](OC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 11722485 ITGDVNVTMWFQRO-XFZAFJQYSA-N 461.967 3.458 0 40 JGAB O=C(Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3)NCc1ccco1 12409191 RLYUCMLKCYOKPF-UHFFFAOYSA-N 473.558 3.485 0 40 JGAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(OC)c(O)c1 12537056 URHZTZKGTXHVOT-NRFANRHFSA-N 456.520 3.445 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(NCC(=O)NC(=O)NC)c1 12537820 QSELXGLULDDEKN-UHFFFAOYSA-N 468.963 3.030 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 12673148 JOMRPZKTBKJUMN-IRXDYDNUSA-N 480.517 3.226 0 40 JGAB O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12807511 SSFGBWWUZKTDHK-UHFFFAOYSA-N 454.886 3.175 0 40 JGAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)OCc1ccc(Cl)cc1 12910840 IXEFYVSBHOFNCL-QGZVFWFLSA-N 488.787 3.379 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12997047 ZEBVCKWDHVHQSK-WWKNUYBVSA-N 459.612 3.083 0 40 JGAB COc1ccc(CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1S(=O)(=O)N1CCOCC1 13110221 MXBVKBRBZRDGCK-UHFFFAOYSA-N 487.603 3.329 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(OC)c(OC)c2)cc1 13122027 HXTLDVTVEPVOQZ-QHCPKHFHSA-N 479.537 3.156 0 40 JGAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 13127603 UUGLCSDBIGFTDJ-QYBDOPJKSA-N 475.501 3.335 0 40 JGAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1 13507983 WWZFOYAZEBNIQJ-XMMPIXPASA-N 469.582 3.237 0 40 JGAB C[C@H]1Cc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C(C)(C)C)cc4)C3=O)ccc2N1S(C)(=O)=O 14198545 AUMJFHYDZTXSLH-QMTYFTJSSA-N 497.617 3.345 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1 14707048 HJBSCXNWZUAUAG-UHFFFAOYSA-N 480.518 3.306 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 15186558 OUJOENNYAOMWEK-ZDUSSCGKSA-N 487.361 3.198 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1 15303567 IQHSMWFULVSKCF-DFIMXKNXSA-N 462.509 3.336 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1 15765729 QHBJAFWRSGNJCE-UHFFFAOYSA-N 487.603 3.326 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(F)c4)cc3)nc2s1 15771657 SQVNYIYFNKSROX-UHFFFAOYSA-N 452.467 3.462 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCC(=O)Nc1c(C)cccc1C 17858047 JHZJGUMQKQCCEZ-UHFFFAOYSA-N 465.575 3.459 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19818529 ZVIKGYVWSVYXRT-YADHBBJMSA-N 467.522 3.205 0 40 JGAB CCC[C@@H](C)NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 19856244 DPQDXUFYDAKKGT-MRXNPFEDSA-N 480.583 3.221 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20105276 QXGCCUIUEZLRAN-UHFFFAOYSA-N 472.998 3.384 0 40 JGAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 20106975 ABEOQKPUSOHSHV-UHFFFAOYSA-N 474.042 3.403 0 40 JGAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 20358068 SRHFYZRWOAPQNN-UHFFFAOYSA-N 484.940 3.093 0 40 JGAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCOCC4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466236 DEYMVIWAJUTBIF-XPLLTLKCSA-N 472.626 3.112 0 40 JGAB biogenic,in-vitro O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccc(-c2ccccc2)cc1 22787082 CXVRMXSUSMFUEM-UHFFFAOYSA-N 459.575 3.179 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C(C)C)cc2)cc1 22829514 PFWPSSCZLCUEEF-UHFFFAOYSA-N 486.682 3.067 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)cc1C 22934975 ANEAAZWQSHDZJH-UHFFFAOYSA-N 479.046 3.125 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)CC(=O)Nc3c(C)cccc3C)C2)s1 24598063 OOBDRUOKKBYJTE-SFHVURJKSA-N 463.625 3.171 0 40 JGAB CCN(CC)C(=O)c1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)c(OC)c(OC)c1 30947931 VHPJEQGTPCMQGH-QFIPXVFZSA-N 480.565 3.353 0 40 JGAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 31493253 WQJKBTHJGAOKSU-UHFFFAOYSA-N 471.439 3.295 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)cc1 32000607 CQYSITNUSWIQRG-UHFFFAOYSA-N 499.633 3.290 0 40 JGAB CN(Cc1cccnc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n(C)c1 32926017 ZJYAIYHXBUNZSF-UHFFFAOYSA-N 468.457 3.392 0 40 JGAB CCOC(=O)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)OC)c1)c1cccc2ccccc12 58022958 NYRUVHOBPNEZTQ-OAQYLSRUSA-N 456.520 3.056 0 40 JGAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NS(=O)(=O)c2cc(C(=O)OC)ccc2C)CC1 58139851 BVBIPVNORGAWHF-QGZVFWFLSA-N 463.575 3.102 0 40 JGAB C[C@@H](C(=O)N[C@H]1CCN(Cc2ccccc2)C1)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 62573919 BJZMTHAITSXWLM-AVRDEDQJSA-N 485.028 3.475 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCCn3cccn3)cc1)CC(O)=N2 72405104 KHRFBMCNHHCGKV-KRWDZBQOSA-N 455.482 3.246 0 40 JGAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)N4CCC(N(C)C)CC4)cc32)n1 96156396 NURQWNMFABLOCA-QFIPXVFZSA-N 487.608 3.213 0 40 JGAB Cc1oc(=O)oc1N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@H](C)S2)[C@H](C)C1 96346941 HERMWCYGOVMYGJ-KOLCDFICSA-N 461.471 3.033 0 40 JGAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(Cl)cc(Cl)c21 100823858 AQQSHOAZXVUSJW-QOCHGBHMSA-N 486.402 3.309 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)n2nnc3ccccc32)cc1 100889038 UDPHJNHLIVIVLF-OJJQZRKESA-N 491.507 3.170 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1 101066025 FDEXGLDEAIYGJL-JGOYKKNASA-N 462.546 3.414 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C)c(C)c1 135633015 GFDZUPWISVEMTF-ZVDOUQERSA-N 468.623 3.354 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1 222956024 DZORYJLQMRGWAR-PXNSSMCTSA-N 460.958 3.440 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223540649 BELCLOYCRCISQA-GOSISDBHSA-N 480.030 3.440 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223643336 WWEJKNIKCQQQEV-JOCHJYFZSA-N 489.638 3.183 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223792465 WBCIXDJZOOMRQA-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224055273 DKMTYQSZBLOAMG-HSZRJFAPSA-N 491.629 3.358 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224987951 RIWZYWDFOMQLFL-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB Cn1c(/C=C2/SCCN2C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)nc2ccccc21 225235710 UPRRUIGUCWOIFY-KGENOOAVSA-N 454.577 3.083 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225432610 GYNKQVSMBXXLHW-FCHUYYIVSA-N 487.666 3.444 0 40 JGAB COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1OC 226072584 AUEAYPIXECEOLK-UHFFFAOYSA-N 497.013 3.425 0 40 JGAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 257240871 HVNCLASENAVDOH-HPSBNLBRSA-N 477.561 3.459 0 40 JGAB O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257244482 ILNQEAOKAOESAJ-QHCPKHFHSA-N 479.556 3.223 0 40 JGAB CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCOCC4)c3)CCN2C)cc1 257331234 XRXVASFHRKIZAA-SANMLTNESA-N 467.610 3.314 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccccc2OC)cc1 408626689 VVEVNSIYCLQKOS-UHFFFAOYSA-N 483.546 3.496 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2)cc1 408630605 VOSZLBZQZBAPKX-UHFFFAOYSA-N 464.547 3.263 0 40 JGAB COc1ccccc1Oc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1 408645571 LHAOXRPLMIPTFY-UHFFFAOYSA-N 453.451 3.685 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659425 JQYLGJINCKMLHY-MSQQIKOBSA-N 472.541 3.149 0 40 JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408662720 PGWVAYGKDMHQOJ-BLMTYFJBSA-N 489.366 3.071 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCCC1 408696616 CPHPHDIQQXPJEV-UHFFFAOYSA-N 478.014 3.486 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409369311 AUZHKANQKBXTBE-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB Cn1cnc(S(=O)(=O)N2CCO[C@H](c3cccc(Nc4ncc(Cc5ccccc5)s4)n3)C2)c1 585262540 PGEGENYSZOASNT-FQEVSTJZSA-N 496.618 3.368 0 40 JGAB CC(C)c1ncc(C(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)cn1 643566726 JBTOFRSBVXHVPQ-UHFFFAOYSA-N 461.522 3.394 0 40 JGAB O=C(NCCc1cnc[nH]1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584245 JMCYEGAETPWKNO-UHFFFAOYSA-N 460.582 3.478 0 40 JGAB Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)CCc2ccno2)CC1 2037883992 MBUWYMJYTLJPKN-UHFFFAOYSA-N 496.608 3.023 0 40 JGAB CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 1335157 UFKQCPYXRDHRSD-UHFFFAOYSA-N 465.622 3.115 0 40 JGAB CCOC(=O)c1sc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C 1466096 OKKTUSFIJZPROY-UHFFFAOYSA-N 472.519 3.425 0 40 JGAB COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@@H](C(=O)O)c2ccccc2)cc(OC)c1OC 2109325 ZXZPFGGUUZDXND-QFXXMJIKSA-N 490.512 3.425 0 40 JGAB biogenic COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 3323660 NFVSBOBJPDADNB-UHFFFAOYSA-N 492.550 3.438 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1 3481336 GGLFHEJIYABONI-UHFFFAOYSA-N 464.543 3.253 0 40 JGAB CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)cc1 4237273 NWQFKMATRVPGCX-AZUAARDMSA-N 463.559 3.282 0 40 JGAB biogenic,in-vitro CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462110 LQPCFMFFPDSSSD-HXUWFJFHSA-N 497.621 3.457 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc2c(c1)OC(F)(F)O2 8621443 XEHXPYQDLFWVAH-UHFFFAOYSA-N 465.412 3.442 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnccn3)ccc2N2CCCC2)cc1 8686603 VKOOLMPIRACZLV-UHFFFAOYSA-N 453.524 3.139 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1 8725992 YORHCPYVKKTQKC-UHFFFAOYSA-N 458.367 3.333 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8749227 BLRNLUMNWPKYPH-RXVVDRJESA-N 463.575 3.163 0 40 JGAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(C)cs1 9305200 FCFMGTJJRSPWRL-UHFFFAOYSA-N 450.977 3.377 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN(C)S(=O)(=O)c3cccs3)cc2)cc1 9319829 YPVKOFPKFVRINW-UHFFFAOYSA-N 479.605 3.117 0 40 JGAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CC(C)(C)NC2(C)C 9391492 ZAHKIFCUCHRWMY-UHFFFAOYSA-N 479.624 3.197 0 40 JGAB COc1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9418432 COZVHRBCPLEUCC-MSOLQXFVSA-N 465.984 3.062 0 40 JGAB CC(C)CN(C(=O)CSc1nc2ccccc2n1C(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9493803 XAHWLWKNYNFVEC-UHFFFAOYSA-N 486.642 3.487 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NC(=O)NC3CCCC3)cc2)cc1C 9511079 NWRZVNDLJXYHMQ-UHFFFAOYSA-N 473.551 3.029 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 9519391 KIJKKBJCZGAXPQ-UHFFFAOYSA-N 491.544 3.278 0 40 JGAB CCn1c(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)nnc1N1CCOCC1 9582841 SCSMENCIHVCXPO-FQEVSTJZSA-N 465.579 3.394 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 9583263 AGLJWHDTHPBHOT-UHFFFAOYSA-N 482.514 3.078 0 40 JGAB COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747734 GNYFDYKIMJMXEA-SFHVURJKSA-N 479.986 3.037 0 40 JGAB COc1cccc(N2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)c1 9865785 ILYDACYRSWJATJ-UHFFFAOYSA-N 460.559 3.482 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2ccccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973739 ZFROLZVZZFEIBI-UHFFFAOYSA-N 482.562 3.440 0 40 JGAB CCCCCCNS(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)Cc2ccccc2)cc1 10059347 FUDFCHXMXLTSNN-UHFFFAOYSA-N 466.625 3.489 0 40 JGAB CCc1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11913990 SIJGPWKXJYWRLK-HNNXBMFYSA-N 456.358 3.199 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc1Cl)CC2 12003661 ARZFNOPJJWXSED-UHFFFAOYSA-N 492.981 3.258 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCCN(Cc2ccc(C)cc2)S1(=O)=O 12415332 PGNIKUXNDSDGOQ-UHFFFAOYSA-N 451.976 3.357 0 40 JGAB NC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)CC1 12569444 SNVNDVUZXABYET-UHFFFAOYSA-N 456.351 3.132 0 40 JGAB COc1ccc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N(C)C 12688401 KHSCJBUYNYKDQQ-UHFFFAOYSA-N 483.546 3.106 0 40 JGAB Cc1ccc(C(=O)[C@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 12691965 ONQMPGMKWQLAOC-INIZCTEOSA-N 473.576 3.429 0 40 JGAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 12697654 DYCFUENKCAIKRX-UIOOFZCWSA-N 498.535 3.407 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)cc2C)CC1 12769218 NNCFRYSLXXAYCR-UHFFFAOYSA-N 456.612 3.101 0 40 JGAB COc1ccc2c(C)c(CCC(=O)N[C@H](CC(=O)O)c3ccc(OC)c(OC)c3)c(=O)oc2c1 12900983 MRFHIQNICIVLSL-LJQANCHMSA-N 469.490 3.392 0 40 JGAB biogenic C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3ccccc3Br)cc2)C1 12939666 XSUVFENXZCUETM-HNNXBMFYSA-N 494.411 3.238 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NC12CC3CC(CC(C3)C1)C2 12941361 GHLWMVFEXNGIAS-UHFFFAOYSA-N 486.465 3.385 0 40 JGAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S 13070368 CTUQOLTYHFTBJP-UHFFFAOYSA-N 464.016 3.235 0 40 JGAB CCN(Cc1ccc(OC)c(F)c1)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13113238 VWFRIPMOZZICPV-QGZVFWFLSA-N 463.575 3.468 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2CCc3ccccc32)cc1C(=O)N1CCCCC1 13669013 KDLPYVTVBRIPHO-UHFFFAOYSA-N 457.596 3.052 0 40 JGAB COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1 13770813 QFTDYOKOSDVZOL-DEOSSOPVSA-N 498.587 3.483 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3cc(C)cc(C)c3)n2CC)s1 13956105 NXRUZIPEVSASKW-UHFFFAOYSA-N 459.601 3.241 0 40 JGAB CCOc1ccc(C(=O)N2CCC(NC(=O)CCCNC(=O)NC3CCCCC3)CC2)cc1 14163350 OWTLAJCZMSHMOI-UHFFFAOYSA-N 458.603 3.218 0 40 JGAB O=C(COc1ccc(Cl)cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15475318 WLCCGSZBXKJFNJ-UHFFFAOYSA-N 472.998 3.240 0 40 JGAB COc1ccccc1[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)c1nccn1C 15554110 NZHQMSWZHFWJFL-NRFANRHFSA-N 463.925 3.456 0 40 JGAB Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 16032949 OGHHVYUYOFZOLH-APSVEGKFSA-N 465.553 3.201 0 40 JGAB biogenic CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)n1 17306857 NKTGVBUQOPIMJT-ZIAGYGMSSA-N 451.570 3.239 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 19010531 WGMNFIGIAJKJGH-UHFFFAOYSA-N 480.569 3.034 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20214128 GQKKAQHBGSDVTI-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 20245724 QLLUZUIIMNZSMU-UHFFFAOYSA-N 466.563 3.112 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 22230301 UVDNVYIDLCSUAB-JHEAYKPVSA-N 483.634 3.014 0 40 JGAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 22609228 GVASJXAOEYIMPY-OAQYLSRUSA-N 466.534 3.351 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 22796913 DWOGLAVTOUHGKG-FQEVSTJZSA-N 452.624 3.405 0 40 JGAB CCOc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1 22916568 XRLKBDZEUUBSJZ-SFHVURJKSA-N 478.412 3.359 0 40 JGAB Cc1sc2nc(CN3CCN(CC(=O)N[C@H](C)c4cc5ccccc5o4)CC3)[nH]c(=O)c2c1C 22921862 TWNCUWODOISZBE-MRXNPFEDSA-N 479.606 3.343 0 40 JGAB CCOc1cc(C(=O)NCc2ccccc2CN2CCOCC2)ccc1OCC(=O)N1CCCCC1 24379393 JGOVNFNHDQCBRM-UHFFFAOYSA-N 495.620 3.239 0 40 JGAB CS(=O)(=O)Nc1cccc(C(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)c1 24918750 LLTNIOIDEUGLKP-UHFFFAOYSA-N 474.583 3.279 0 40 JGAB C[C@H](SCc1nc(N)nc(Nc2ccc(F)cc2)n1)C(=O)Nc1ccc2c(c1)OCCO2 25220423 LLJSAMJJXCGRBG-LBPRGKRZSA-N 456.503 3.368 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 26100114 SQECHGDHHJOGEX-UHFFFAOYSA-N 478.662 3.478 0 40 JGAB CCCn1c(=O)n(CCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c2ccccc21 27439688 LLFBSJYBQGFHQU-UHFFFAOYSA-N 496.633 3.367 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 30861156 JVAOFDNBKLILAB-LBPRGKRZSA-N 461.367 3.482 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2nc(C)c(C)s2)C(C)C)c1 32983762 XDCHKFARGKZJSP-GOSISDBHSA-N 466.629 3.184 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 44873876 OQQPTHJOEJWAAZ-IBGZPJMESA-N 459.612 3.152 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c(F)c1 57270827 FTOPTTJTCCWCAV-QFIPXVFZSA-N 467.541 3.285 0 40 JGAB CCCCOc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC 57779098 RPCQHXYGMLKDNZ-UHFFFAOYSA-N 450.539 3.069 0 40 JGAB CC(C)C(=O)NC[C@@H]1CCCN(CC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)C1 58224387 NWVFVKDAIJPZPZ-SFHVURJKSA-N 480.565 3.090 0 40 JGAB CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C/C=C/C(=O)O 67665362 NZWJKTHFNLHUJO-OHBDQUETSA-N 463.531 3.207 0 40 JGAB in-vitro Fc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1 96901053 NPFJSHWFQCKVOT-AREMUKBSSA-N 486.551 3.496 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 102229452 BJEUXONFOARUOZ-GVAFMPQTSA-N 460.968 3.229 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)n2)cc1 103126061 GDTJBWLYKDCFBJ-CALCHBBNSA-N 455.536 3.166 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCc2ccco2)cc1OC 217490818 JHAHMAYTLBUQMX-UHFFFAOYSA-N 460.508 3.128 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NC(C)(C)C 222603600 LTOFWCTYQZMADB-UHFFFAOYSA-N 461.584 3.045 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222854847 VAGWPWHHOYANKR-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4ccc5[nH]c(=O)oc5c4)cc32)cc1 223027194 RTVKKXPNFLGJAD-UHFFFAOYSA-N 465.487 3.133 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223030863 BBZGFYZXTFJFAU-FQEVSTJZSA-N 499.555 3.333 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223618197 SAUAHLUJQYDGIL-INIZCTEOSA-N 483.993 3.107 0 40 JGAB CC(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1 223799631 JRVPPBCOYYAODX-UHFFFAOYSA-N 480.030 3.208 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225057775 SCFIBVYVDJLJDB-QGZVFWFLSA-N 498.020 3.231 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225066961 AZAIHQXNPPZGED-NRFANRHFSA-N 473.639 3.073 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522933 KCNLQVYZFXNUBV-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 225880439 KPKPGAKSSQDYGK-UHFFFAOYSA-N 473.595 3.143 0 40 JGAB CCOC(=O)[C@H]1CCCN(c2nc(O)c3c4c(cnc3n2)C(=O)C[C@@H](c2ccccc2O)C4)C1 253569948 MZLFONIAUDBZBN-GJZGRUSLSA-N 462.506 3.128 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3cccc(F)c3)CC2)CC1 257216196 CTNKOVCWCHEBOD-UHFFFAOYSA-N 471.548 3.430 0 40 JGAB CC1(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)CCN(S(C)(=O)=O)CC1 257266034 MBHWMIBAYHDMJI-NRFANRHFSA-N 477.030 3.446 0 40 JGAB CCn1cc(NC(=O)CN2[C@H](c3cccc(OC)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)c(C)n1 257271762 MZRXWIYFALQLOT-HWBMXIPRSA-N 453.587 3.423 0 40 JGAB CN(Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O 257342238 ZNSOBTBZARWRFL-TZBSWOFLSA-N 458.002 3.065 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1OC 260845592 UTLCLHAGBBWMEA-CYBMUJFWSA-N 462.553 3.016 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(F)cc2)cc1 408624750 UFIRZQYDLWQSTI-UHFFFAOYSA-N 469.494 3.015 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCCOC(C)C 408635991 NLNIFODWRSZUDE-UHFFFAOYSA-N 460.596 3.447 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)c(Cl)c1 408656753 OFTOUTFLHFECPP-LLVKDONJSA-N 484.723 3.322 0 40 JGAB Cc1c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc(Br)c1Cl 408656796 JGAXDNHNNIHAEB-BKDCYOLVSA-N 495.757 3.088 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)c(OC)c1 408666800 SOAKFODQHZFUEB-ZDUSSCGKSA-N 466.412 3.257 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC 408738705 MSUWVNVALIMMTC-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OC)c(=O)n2[C@H]1c1ccccc1 408923695 HKXPOOYIQMSLOD-FNGUVFISSA-N 468.962 3.460 0 40 JGAB CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(NC(=O)[C@@H]2CCCO2)c1 516352180 JIAHJJSQGPNBRB-RPWUZVMVSA-N 476.577 3.285 0 40 JGAB Cn1nc2c(c1NC(=O)CCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CSC2 604418754 YNVGKOMZJUXZIM-QFIPXVFZSA-N 459.531 3.311 0 40 JGAB COc1cc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1OC 1373648 LRZYMOQFOVCURT-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 2966805 OIQUWYVOYCPIJQ-LJQANCHMSA-N 467.982 3.137 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)cc12 3413341 MQWAOYRZASNFAL-GOSISDBHSA-N 489.619 3.224 0 40 JGAB Cc1ccc(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc32)cc1 3646898 MGVSVRLEJMDJQM-UHFFFAOYSA-N 456.545 3.202 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6134299 XMYPLCZSADLRCY-GOSISDBHSA-N 473.530 3.107 0 40 JGAB CC(=O)Nc1nnc(SCC(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)s1 8438222 RLPYLBGRMFTELS-UHFFFAOYSA-N 466.595 3.054 0 40 JGAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@H](CO)CCSC)c(C)c13)CCC(C)(C)O2 8764474 VLXPWPGFWVZHDH-HNNXBMFYSA-N 463.596 3.376 0 40 JGAB biogenic CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccc4)CC3)nnc12 9118940 GREQYUNKDTYRIR-UHFFFAOYSA-N 478.622 3.433 0 40 JGAB CCc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1 9120152 NUOVRQQDHNJLAP-UHFFFAOYSA-N 455.532 3.500 0 40 JGAB Cc1cc(C)n(CCCNC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)n1 9126511 KQXWVHAYRHTUHP-UHFFFAOYSA-N 479.672 3.147 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)[nH]c(=O)n(-c2ccc(Br)cc2)c1=O 9129126 RSPDCSBPLQHZEN-HXUWFJFHSA-N 481.350 3.443 0 40 JGAB Cc1c(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(=O)n(-c2ccccc2)n1C 9218218 FZOIXPGDLYPCMH-GOSISDBHSA-N 479.518 3.111 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccnc1Cl 9283992 YUAVFVVPAWRIKR-IBGZPJMESA-N 463.877 3.124 0 40 JGAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9302668 WTHGIWCRRSVROG-UHFFFAOYSA-N 471.579 3.252 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1 9349041 PXLXBCVOORZFTQ-UHFFFAOYSA-N 473.507 3.361 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(CCC)C3)cc1 9391463 BWTJTJQIWQDYIB-UHFFFAOYSA-N 492.667 3.288 0 40 JGAB COc1cc(C(=O)NCC(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc(OC)c1OC 9512327 INWOWXJOXLNSCB-UHFFFAOYSA-N 458.511 3.056 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1C[C@H]1CCCO1)c1ccccc1 9512708 TYNZVCHNDKRGLX-FUHWJXTLSA-N 466.567 3.074 0 40 JGAB CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 9525922 QPEGHZAFIMHLJF-INIZCTEOSA-N 471.941 3.313 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCCc1ccccc1 9597087 UDVZEVFCZMJQIP-UHFFFAOYSA-N 478.998 3.420 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 9608683 VJSMETSOHYSVSR-UHFFFAOYSA-N 455.565 3.474 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)NC1CCCCC1 9634172 KSVSKEGBMHFHKK-UHFFFAOYSA-N 472.563 3.052 0 40 JGAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849286 QTDGQUMDCRPWIX-UHFFFAOYSA-N 471.418 3.331 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H]4CCCC[C@@H]4C3)CC2)cc1OC 9950513 WCWJYLCOJHCGIP-IEBWSBKVSA-N 450.601 3.143 0 40 JGAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCNc1ccc(Oc2ccccc2)cc1 10049563 JKHMMOQFHUXRCI-UHFFFAOYSA-N 458.522 3.289 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccc(F)cc1 10272696 IOUWKXNIWHMESP-UHFFFAOYSA-N 453.904 3.126 0 40 JGAB Cc1ccc(C)c(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4c(F)cccc4Cl)nnc23)c1 10965553 PPKBLXXUHRBQAV-UHFFFAOYSA-N 452.877 3.196 0 40 JGAB COCCCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)cc1 11055004 LOCKYZWGRSFTBC-UHFFFAOYSA-N 471.373 3.124 0 40 JGAB COCCCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCC3 11231207 KJGVYBCWBVUDIW-HOCLYGCPSA-N 492.667 3.480 0 40 JGAB CCC[C@H](NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1 12633170 FHPVMRZPORNNIQ-NQIIRXRSSA-N 476.668 3.156 0 40 JGAB CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12660516 IYEVPOUECSIKAE-UHFFFAOYSA-N 481.958 3.104 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nn1-c1ccc(Cl)cc1 12756009 NPQONVNCGAXQSP-UHFFFAOYSA-N 472.954 3.231 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C(=O)N1CCCCC1)c1ccccc1 12934598 CBWRRWIYIMGEIA-YADHBBJMSA-N 458.580 3.287 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508845 XBQQAMLZLCCGLS-SANMLTNESA-N 487.560 3.285 0 40 JGAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13509248 BTSWJWKCUGAHGW-QHCPKHFHSA-N 478.940 3.017 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3-n3ccnc3)Oc3ccccc32)cc1 20050765 UTGPSVUZWBRVJW-VWLOTQADSA-N 488.569 3.453 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)CC1 20453863 NNDFFBGIOBPEBE-UHFFFAOYSA-N 465.959 3.364 0 40 JGAB CCOC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)ccc1Cl 20482890 QFAFOSMZXNCWKR-UHFFFAOYSA-N 467.975 3.385 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557825 NXLUOYUUAFEXPJ-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 25278931 MZLUXLFLKXUHER-JLTOFOAXSA-N 479.624 3.371 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NCCCn1cccn1 30168317 FKRZUOKORSXQRS-HNNXBMFYSA-N 498.980 3.162 0 40 JGAB Cc1nc(NC(=O)c2cccc(CN3C(=O)CNC3=O)c2)sc1Cc1ccc2c(c1)OCO2 32902184 HATYIKGGMBRYLW-UHFFFAOYSA-N 464.503 3.075 0 40 JGAB CCCCNc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 32911075 CCRBZPKSDGCPPK-LJQANCHMSA-N 450.601 3.404 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2c(c1)OCCO2 38488844 JJJCSZOENYCJNY-UHFFFAOYSA-N 496.570 3.072 0 40 JGAB COc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)cc(OC)c1 51316778 WOZSNZJMAWCAJE-UHFFFAOYSA-N 473.461 3.135 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 57594733 OFNRGFNLACREMC-HSZRJFAPSA-N 494.596 3.393 0 40 JGAB CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccccc2F)CC1 57671713 JEGDNCGWUJQQPV-JOCHJYFZSA-N 472.590 3.215 0 40 JGAB Cc1cc(=O)[nH]c(-c2ccc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)CC[C@@]34C)cc2)n1 58017043 GGNVTWIEUSBFBH-SANMLTNESA-N 471.517 3.073 0 40 JGAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2)cc1 67896332 OGSWWORSSJSTLT-AOYPEHQESA-N 476.529 3.417 0 40 JGAB biogenic,in-vitro CCOC(=O)[C@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1 72228493 UQLFWFJBUFWUFZ-SFHVURJKSA-N 455.942 3.218 0 40 JGAB Cc1ccc(C)c(N2CCN(C(=O)CN3N=C(c4nc(-c5ccccc5)no4)CCC3=O)CC2)c1 72329662 DBBGKTBXFMEFLY-UHFFFAOYSA-N 472.549 3.029 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 95350637 MIILPHDTWNHRRV-MHZLTWQESA-N 472.545 3.111 0 40 JGAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223167082 YQNAZHNEGHTNAJ-RPWUZVMVSA-N 492.601 3.433 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 223233236 MFVJKXUEYONFDN-UHFFFAOYSA-N 480.970 3.491 0 40 JGAB C[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223874959 OMUYFHAALNNOAY-HNNXBMFYSA-N 473.016 3.167 0 40 JGAB CC1(C)C[C@@H](NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 224155366 XKHFGIXXUPXUQZ-LJQANCHMSA-N 474.579 3.423 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCCC4)cc3)C2)cc1 224520076 BOYQRTLWNLUABE-HSZRJFAPSA-N 455.624 3.308 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 224624842 GNCJCFRQPMIAST-UHFFFAOYSA-N 476.551 3.062 0 40 JGAB COc1ccccc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccc(C)cc1 224887587 BPURXJFJKZNEOC-UHFFFAOYSA-N 464.594 3.411 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224953643 JJWMQKOPNVLOPR-HSZRJFAPSA-N 491.629 3.214 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(C)(=O)=O)ccc21 225084348 KWOQYQIHEYFLAD-UHFFFAOYSA-N 469.972 3.150 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225405298 KJDXYHUFGVIZKL-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCOc1ccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 260830835 IIMTXBPIXQIVTQ-QGZVFWFLSA-N 462.568 3.280 0 40 JGAB C[C@H]1Cc2ccccc2N1CCCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260836889 BAENFRNBGJEPNZ-JKSUJKDBSA-N 451.539 3.077 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1OC 408546156 CMZJPGIHYPBILI-UHFFFAOYSA-N 461.367 3.136 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1 408598180 XPTXWPSXCAPYHV-RMKNXTFCSA-N 454.596 3.334 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)C(=O)NC1CCCCC1 408605301 GAPDSLHYRFJYQE-FQEVSTJZSA-N 471.623 3.414 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408615118 LZXAWHVIJBXOSO-GOSISDBHSA-N 496.589 3.204 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1ccc(I)cc1 409133229 NCIXUVQHHCYAOI-UHFFFAOYSA-N 478.739 3.027 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 409378714 QREQETHXWVGVMJ-MENMYXSPSA-N 479.529 3.444 0 40 JGAB CCc1nccn1CC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561623 WVTDFZIAJSSFQH-SANMLTNESA-N 452.599 3.318 0 40 JGAB CNC(=O)C12CCCCN(C(=O)c3ccc(OC)cc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574239 KTFVZOQKZWRPHP-UHFFFAOYSA-N 493.604 3.369 0 40 JGAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCCn2ccnc2)Cc2ccccc21 643579521 DNIILLHUUSVGCL-UHFFFAOYSA-N 481.641 3.320 0 40 JGAB CCn1cc([C@H](O)CN(Cc2ccccc2)C(=O)Cc2csc(NC(=O)C(C)C)n2)cn1 1556203592 SCZAOIDIQLSFSF-HXUWFJFHSA-N 455.584 3.259 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1OC[C@H](N)C(C)C)C(=O)O 2037879763 OXTCGFXQBMXPAH-QTWZMDIBSA-N 484.037 3.462 0 40 JGAB C[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc12 930524 MDWAEJMKDRCWKO-KRWDZBQOSA-N 491.617 3.128 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCN(c2ccccc2)CC1 2621625 HJVNEPQMFVIFLR-DEOSSOPVSA-N 479.577 3.290 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(OC)cc2OC)ccc1Cl 3342113 MERSPVGMJRTLAX-UHFFFAOYSA-N 469.943 3.427 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462116 ANJJYPQQAKMYRT-LJQANCHMSA-N 483.594 3.414 0 40 JGAB C[C@H](C(=O)NC1CC1)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCCC4)CC1 8729087 LNMYOPGUBGMBMJ-GOSISDBHSA-N 482.698 3.345 0 40 JGAB COC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 8772908 NZFNNRVICVRATI-QHCPKHFHSA-N 493.516 3.222 0 40 JGAB COc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)[C@](C)(O)CC(=O)[C@@H]2C(=O)OC(C)(C)C)cc1OC 8837127 YNKGDJWIHICHTQ-UVPKRVSESA-N 464.555 3.427 0 40 JGAB CC(C)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)c1ccccc1 8876849 RHGUVQREZFOAFQ-FBROZUCGSA-N 481.618 3.026 0 40 JGAB biogenic CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)ccc21 9217906 HYDPAIOJLOYZSU-UHFFFAOYSA-N 469.592 3.362 0 40 JGAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1=O 9223997 AKGQQPYWTWVTLC-WBVHZDCISA-N 470.576 3.492 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9377287 BWFNLGJDGBJRCQ-UHFFFAOYSA-N 483.981 3.302 0 40 JGAB Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 9422856 GCWWZJFNZOCHIG-UHFFFAOYSA-N 465.517 3.368 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1 9492961 YXUJXOYHARGSOJ-QHCPKHFHSA-N 463.559 3.143 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(-c2ccc(S(C)(=O)=O)nn2)c1 9572688 VAAHNXJCJSAAQF-UHFFFAOYSA-N 453.929 3.010 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1S(=O)(=O)NC1CCCC1 9579744 RVJYTJAXDZCXJO-UHFFFAOYSA-N 457.552 3.295 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnnn1C1CC1)CC2 9594502 ONEAAQWCEOSVKY-QFIPXVFZSA-N 451.552 3.292 0 40 JGAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9729027 LCVZGWZGQODAPC-MRXNPFEDSA-N 497.602 3.232 0 40 JGAB CCOc1ccc(C(C)C)cc1S(=O)(=O)NCCn1nc(-c2ccc(OC)cc2)ccc1=O 9844563 ZEGUYPSYEMDKIP-UHFFFAOYSA-N 471.579 3.420 0 40 JGAB COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9974423 JVDVKSHYQBGNHE-CQSZACIVSA-N 453.358 3.497 0 40 JGAB O=C(CNC(=O)c1cccs1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10039867 AQVZHBUPFSQWKS-JOCHJYFZSA-N 470.934 3.415 0 40 JGAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1 11317546 SLMKZTHCUPGJKY-UHFFFAOYSA-N 467.565 3.322 0 40 JGAB COc1ccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 12415346 OULRMEJDEPGLPW-UHFFFAOYSA-N 468.554 3.297 0 40 JGAB COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C)C(=O)NCCC(C)C 12479297 UOOHHUVZKFEXLJ-GOSISDBHSA-N 482.560 3.380 0 40 JGAB CN(CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1 12535963 BSNOHAUPTXRPCV-UHFFFAOYSA-N 467.547 3.125 0 40 JGAB CC[C@H]1c2ccsc2CCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12556864 KIZDPVZVIHDYOH-SFHVURJKSA-N 460.625 3.354 0 40 JGAB O=C(CSc1nccn1-c1cccc(Cl)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12603592 ICTQDFKEDTZUCA-UHFFFAOYSA-N 491.038 3.292 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1 12660368 XBRWLFAPCMCKLD-UHFFFAOYSA-N 474.579 3.109 0 40 JGAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1Cc1ccccc1 12689727 VHCUKWZAXIAAPO-UHFFFAOYSA-N 471.608 3.150 0 40 JGAB CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 12791558 ZIKUNOQUNCMRJZ-UHFFFAOYSA-N 465.959 3.492 0 40 JGAB Cc1ccc(OCc2ccc(C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)o2)cc1 12793230 XSAKWZUOTUCPSB-UHFFFAOYSA-N 461.584 3.046 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N(C)C)cc1 12807412 ILNZIFVKVLGSGB-RTWAWAEBSA-N 468.019 3.071 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](Cc2ccccc2)N(C)C)c1 12942008 LMBBXSTUEFSQII-SFHVURJKSA-N 452.020 3.273 0 40 JGAB C[C@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N1S(C)(=O)=O 13006713 UGMNRYILPFFVLV-ZDUSSCGKSA-N 485.484 3.007 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508259 SNIDLXDLIWOLEG-RUZDIDTESA-N 491.523 3.116 0 40 JGAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N(Cc1ccccc1)Cc1ccco1 14157958 VGLZVKQPSOZGSU-QHCPKHFHSA-N 456.502 3.453 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2c(C)nc3c(C)cccn3c2=O)n1C 15859261 OTTDNMZGUIQUGC-UHFFFAOYSA-N 498.996 3.423 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)c1C 16799890 FHEYPWXCFJLCLX-HOTGVXAUSA-N 468.522 3.436 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)c(C)c1 16994062 RUESWEFZSHJNFG-UHFFFAOYSA-N 452.580 3.348 0 40 JGAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n(-c2nc(O)c3cnn(-c4ccccc4)c3n2)n1 17011751 DHCVAUAASOQZMP-KRWDZBQOSA-N 494.515 3.007 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1cccc(OC(C)C)c1 20308504 YEORZUXDPBQXPG-DEOSSOPVSA-N 478.545 3.466 0 40 JGAB COc1ccc(C(=O)NCc2ccccc2CN(C)C)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 21405341 QLPVUIVOQHSINQ-RTBURBONSA-N 473.639 3.353 0 40 JGAB COc1ccc(Cc2nn3c(SCC(=O)Nc4cc(C)cc(C)c4)nnc3nc2O)cc1 22721102 JHYBXGQWDLKBKM-UHFFFAOYSA-N 450.524 3.172 0 40 JGAB C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22917978 BFJPHYLNJKHDSM-OAHLLOKOSA-N 452.452 3.428 0 40 JGAB COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1 22997648 CIQZSTZZMDRWEU-UHFFFAOYSA-N 489.619 3.078 0 40 JGAB CN(C)C(=O)[C@@H]1CN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)c2ccccc2O1 23023351 TUEPFZJSXUDQOO-FQEVSTJZSA-N 455.511 3.286 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1 23468326 BPRHYRBAHBGYIN-GOSISDBHSA-N 484.626 3.016 0 40 JGAB CN(C)C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 24767773 ZNDJYOBRPMVQSN-VXKWHMMOSA-N 493.633 3.142 0 40 JGAB COc1ccc(CN2CCN(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)CC2)cc1F 25664295 BUBXNQRUPCBMOP-UHFFFAOYSA-N 492.580 3.400 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 25748152 XTRSDIVZJIUGKW-UHFFFAOYSA-N 453.583 3.076 0 40 JGAB COc1cc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)ccc1OC(C)C 31809097 OYAQPQVFXXHDGP-IBGZPJMESA-N 465.539 3.418 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1 32882062 LLXYZHWWQNIVQP-JOCHJYFZSA-N 471.941 3.087 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccc(-c2ccc(Cl)cc2)o1 35336461 NXMJSCRMXWZIRG-UHFFFAOYSA-N 480.011 3.284 0 40 JGAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C(=O)OC)cc3)c2c1=O 48989144 HVXGOHRHVWDGLK-UHFFFAOYSA-N 474.517 3.327 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccc(Cl)cc1 67197347 TUVUCWWNGNPMAV-UHFFFAOYSA-N 472.730 3.290 0 40 JGAB COc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)c(OC)c1 67225687 ZNENDQPDYFVNIV-UHFFFAOYSA-N 465.535 3.145 0 40 JGAB CN(CCCC(=O)Nc1ccccc1NC(=O)N1CCCC1)S(=O)(=O)c1ccc(F)cc1 70012612 ZQJJDIIMJOGGIZ-UHFFFAOYSA-N 462.547 3.493 0 40 JGAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 102332078 GVASJXAOEYIMPY-NRFANRHFSA-N 466.534 3.351 0 40 JGAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F 103519127 ZFNSHVXPQDLQOY-QSNWEANLSA-N 459.399 3.276 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223205984 WFNBFLSOZWCVRN-GOSISDBHSA-N 480.030 3.440 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1Cl 224443221 XNIREUSTVQLFSC-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224641583 BKUOADJFNDHBKK-HSZRJFAPSA-N 473.639 3.341 0 40 JGAB C[C@H](COc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225046645 RMUYMJQNOARLCR-GFCCVEGCSA-N 452.945 3.190 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 225483039 SSGZSGUHPKPEHD-NRFANRHFSA-N 473.639 3.320 0 40 JGAB CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1 225969150 SUBOKFWPQCVVPE-XMMPIXPASA-N 493.585 3.215 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCC1(c3ccccc3)CCOCC1)O2 260772331 WSWFCJCDCSZIPQ-HSZRJFAPSA-N 486.634 3.376 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1C 408625463 VGNMCYZHXZCOLY-YVWYTEFXSA-N 455.624 3.316 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408656646 NSBHRBDNCMWJIQ-OAHLLOKOSA-N 478.332 3.285 0 40 JGAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O[C@@H](C)C(=O)O 409230246 CRFGKIIQQDIXKJ-NJPLLEPOSA-N 474.466 3.361 0 40 JGAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2C 643577590 WEIVCSLAVYBFHU-YADHBBJMSA-N 452.603 3.087 0 40 JGAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)c1nccs1 1775963999 NFGNEQCPDDIKOB-ZDUSSCGKSA-N 467.429 3.218 0 40 JGAB biogenic,in-vitro C[C@@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](C)CN1C(=O)/C=C/c1ccc2c(c1)OCO2 2752913 ZGYJHDNBQBQZPY-GAHOEGTASA-N 462.502 3.318 0 40 JGAB CCOC(=O)c1sc2ncn(CC(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)c(=O)c2c1C 2888650 BLNBOMCZUWNWCL-UHFFFAOYSA-N 496.570 3.409 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 3112836 INASVPSLBDMWPA-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C 3193427 LPLZEVYMEFQPKG-UHFFFAOYSA-N 488.997 3.177 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6075111 NYZYLKQYSKFWKA-KRWDZBQOSA-N 471.608 3.184 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCOC)cc2c1 6197812 VHRZLLRJINNZKF-UHFFFAOYSA-N 453.564 3.342 0 40 JGAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O 8762323 UCQAWKBVOLUUHM-XUTJDZLESA-N 453.576 3.464 0 40 JGAB biogenic CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 8816460 DTGJQGKHQKNDCS-SFHVURJKSA-N 473.595 3.498 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]c1=O 8881577 QYZZWQGBLSECJL-UHFFFAOYSA-N 450.417 3.378 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 9097234 FKARGWQHFQHFBJ-UHFFFAOYSA-N 495.529 3.268 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)CC1 9412412 AZUSRALYSFNLHD-UHFFFAOYSA-N 483.015 3.436 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CCCC4)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1 9463878 UWSIAMMXWAZPFJ-IBGZPJMESA-N 485.631 3.392 0 40 JGAB CCOc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCC1 9501153 PZXSRBWBFJGJBC-UHFFFAOYSA-N 478.592 3.372 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1ccc(-n2cncn2)cc1 9594564 WHGIDDCWTSQXHC-INIZCTEOSA-N 496.980 3.285 0 40 JGAB O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)NCc1ccc2c(c1)OCO2 9600168 GSSHEZUANVVSKB-UHFFFAOYSA-N 456.549 3.247 0 40 JGAB COc1ccc(C)cc1COC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 9639997 LUCWBGCICASNJP-UHFFFAOYSA-N 463.552 3.165 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(c1ccccc1)c1ccccc1 9715278 MGWKNUJICZEBFO-UHFFFAOYSA-N 466.559 3.487 0 40 JGAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9730154 AZLFXVCIYLXOBD-UHFFFAOYSA-N 483.550 3.039 0 40 JGAB O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9778689 JVAFEQLQXWFJIA-UHFFFAOYSA-N 486.619 3.143 0 40 JGAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)NCc2ccccc2)C(=O)N(C)C1=O 9974157 VDXFVKQRWIVTPZ-UHFFFAOYSA-N 472.954 3.064 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)s2)cs1 10105401 YTLJDRTWKLGCKC-UHFFFAOYSA-N 454.577 3.353 0 40 JGAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1 10219023 NMOQDHJEZXYNPG-UHFFFAOYSA-N 465.547 3.477 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)cc1 10472010 ZWHAXTYTTCJRCP-ZIAGYGMSSA-N 461.515 3.415 0 40 JGAB CCCCn1c(S[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O 11514266 VJBMMBPNQYISRF-CVEARBPZSA-N 485.697 3.391 0 40 JGAB COc1cc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)ccc1OCC(=O)Nc1ccc(F)cc1 11529277 XZISQVZZSWPYGR-UHFFFAOYSA-N 495.507 3.479 0 40 JGAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccccc4)nc32)c1 11695389 VUXWJOOZKJNCIM-UHFFFAOYSA-N 455.478 3.341 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)s3)o2)C1=O 12978102 GWXNDWZLYNIKOG-GOSISDBHSA-N 477.296 3.257 0 40 JGAB CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1=O 13009710 YVHFVLOOWVIPRI-FQEVSTJZSA-N 489.601 3.144 0 40 JGAB CC1CCN(C(=O)Cn2c(=O)/c(=C\c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(Cl)cc2)CC1 13131889 QHHIDMZXOSUJCK-YSZRJGPGSA-N 499.007 3.453 0 40 JGAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1 13507985 WWZFOYAZEBNIQJ-DEOSSOPVSA-N 469.582 3.237 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572897 AOKHLVHBPLKJRH-JZXOWHBKSA-N 485.631 3.489 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(C)cc1Br 15127354 IYWVYEWIJJNNCH-UHFFFAOYSA-N 469.405 3.490 0 40 JGAB CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12 15496796 VFEWZJSIGLNDPM-UHFFFAOYSA-N 455.555 3.338 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCCc3ccccc3OC)cs2)c1 15881028 VOCBNHGNAABUHB-UHFFFAOYSA-N 455.536 3.323 0 40 JGAB biogenic COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCC1 16121230 LPCNRNKFVKIOST-UHFFFAOYSA-N 467.341 3.273 0 40 JGAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)cc5OC)no4)ccn3n2)cc1 16841995 GVLZNGQEZFXSDF-UHFFFAOYSA-N 459.462 3.287 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1OC 20005788 ZEBXJFJVTATZFR-GCJKJVERSA-N 498.601 3.479 0 40 JGAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)s2)CC1=O 20418710 XHWFZOYXNGSDOU-INIZCTEOSA-N 489.557 3.382 0 40 JGAB O=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1 20676910 MKFWEZFIKIOUQU-UHFFFAOYSA-N 459.594 3.360 0 40 JGAB biogenic COc1ccc(OCCSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 22226229 VWDDGHGDMBBSHF-UHFFFAOYSA-N 455.580 3.299 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)c(C)n2n1 22228027 XDRRGXLUOCLMPT-UHFFFAOYSA-N 465.583 3.043 0 40 JGAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1ccc2c(c1)OCCCO2 22524025 LZXUWQZDGDHPDL-QFIPXVFZSA-N 499.593 3.180 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1 22780081 YELMVKPNIORDEU-UHFFFAOYSA-N 499.102 3.497 0 40 JGAB CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)CS(=O)(=O)c3ccccc3)nc12 22997379 JRVCKRLJTURMNZ-UHFFFAOYSA-N 487.647 3.388 0 40 JGAB COC(=O)c1ccccc1C(=O)N1CCN(c2nnc(SCC(=O)Nc3ccccc3)s2)CC1 23141686 VABFOWUJUMOPPG-UHFFFAOYSA-N 497.602 3.018 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c[nH]2)NC(=O)N[C@H]1c1ccccc1OC(F)F 29515666 LTQSOKZRDTWEBY-INIZCTEOSA-N 469.828 3.298 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 30758520 FURYBDGBCGQUPH-UHFFFAOYSA-N 472.998 3.384 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OC 30858869 KYVOSMQPGWAXRR-GOSISDBHSA-N 460.596 3.431 0 40 JGAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(CC(=O)Nc2cc(Cl)ccc2OC)CC1 31789325 BJRJFHRWYZVJAO-NRFANRHFSA-N 466.365 3.472 0 40 JGAB O=C(NCC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)C1CCCCC1 32736217 DRQVACHOSVDCHA-UHFFFAOYSA-N 499.662 3.054 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)c1 32841945 FUSOIHWZGACDOX-UHFFFAOYSA-N 486.560 3.032 0 40 JGAB NC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)ccc1F 33063883 YBBKHHXSPZOMTQ-UHFFFAOYSA-N 485.493 3.139 0 40 JGAB Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4Cl)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939933 BPXMWJCHWMBBHC-XBJFUPPCSA-N 498.967 3.235 0 40 JGAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@H](C)C(=O)O 34696613 BKKDZEFDBWLRRV-JVVDOCDTSA-N 498.488 3.138 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 34889114 UTLJBEKRHYXJRK-INIZCTEOSA-N 483.594 3.466 0 40 JGAB O=C(C1CC1)N1CCC(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)CC1 40037732 DTLVZCLDBSLQEF-UHFFFAOYSA-N 491.514 3.048 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)N1CCC[C@H](NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1 40149629 LLSHJCSGJASBLW-AQNXPRMDSA-N 490.649 3.019 0 40 JGAB CCc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)n2)cc1 41252481 RGACPXXNQZTDFN-UHFFFAOYSA-N 458.562 3.414 0 40 JGAB CSc1ccccc1CN1CCC(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 43991511 OSSVVEPRUMBIPB-UHFFFAOYSA-N 461.653 3.301 0 40 JGAB O=c1c(Cl)c(N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cnn1-c1ccccc1 57369574 BBQNRVKTPQMCNY-UHFFFAOYSA-N 454.943 3.320 0 40 JGAB CN(C)c1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 57493682 ZHIKJUDVXWEUMH-UHFFFAOYSA-N 454.577 3.234 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57606933 JENCWDPJKVEOHE-JOCHJYFZSA-N 462.529 3.344 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689606 YBYQTXSNPTVRAQ-VWLOTQADSA-N 494.592 3.087 0 40 JGAB CC(C)c1nc([C@H](C)CO)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)O 83433883 CVSJELVTQWZNFH-ZDFASNIPSA-N 461.530 3.199 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@@H]43)n2)cc1OC 101261184 VUUJNOSMWGMYLH-VQTJNVASSA-N 480.456 3.085 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OC)n2C)cc1 109039050 FEAKWBWZVUTTFB-UHFFFAOYSA-N 456.524 3.229 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223531966 UFYJEYJVVQLGEV-LJQANCHMSA-N 473.639 3.304 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223883592 UKAGVUBMCIUSCC-GOSISDBHSA-N 495.592 3.455 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224088521 JDSFVRWCKIUNKA-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB CN(c1ccccc1C(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224555217 ACMOROIKITXOMN-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225436122 VLOOZJSXAUCWLW-QHCPKHFHSA-N 487.666 3.446 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1 225491854 CBBKMPNWAVDDOG-UHFFFAOYSA-N 475.586 3.338 0 40 JGAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)cc1 225516650 UUWCPGKEZIWAQE-UHFFFAOYSA-N 482.562 3.255 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 225519837 FNZQHQLSIIBUGT-IBGZPJMESA-N 493.651 3.065 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225660432 BDPXKQAOUYUHKU-GUGJDKNPSA-N 471.573 3.189 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225708033 HJTJHURPDNXGKN-LJQANCHMSA-N 450.532 3.015 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 226405745 NKXBKOFKMPXLPK-PDDWVRMWSA-N 498.535 3.211 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 231618861 QETOSKFACAUVHS-DCMQEXTISA-N 471.573 3.408 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 245242251 RNWRRQDKHHSLOB-MBZGVPAESA-N 482.536 3.198 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260749067 CMKZSKYAXAOKLQ-LJQANCHMSA-N 489.613 3.376 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 260751106 PPFHXCGQOXPJCC-OAQYLSRUSA-N 473.639 3.054 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260858672 AUDPJTJGSNOKSV-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)CC1 408700491 GVWTVYGMNRFTKJ-UHFFFAOYSA-N 471.623 3.387 0 40 JGAB COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1Br 408819755 SWANSJMZQJKISM-YHYXMXQVSA-N 465.119 3.430 0 40 JGAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4cccn4)c3)CC[C@@H]2O)c1 585288101 WGVJOKDKYMBCFR-SVBPBHIXSA-N 465.594 3.264 0 40 JGAB CC(C)COc1ccc(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cc1 643564035 XQWUKJHYXNDJJV-UHFFFAOYSA-N 483.613 3.052 0 40 JGAB COc1ccc(CC(=O)NC[C@H]2CC[C@H]3CN(C(=O)NC(C)C)c4ccccc4CN32)cc1F 1565554379 YRWYJZVKSAJMNI-RTWAWAEBSA-N 468.573 3.464 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1Cl 622889 CSCAMFFOBRJNCB-XQJRBFNUSA-N 482.945 3.180 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1 828188 ATVWBNJAJPSYDC-UHFFFAOYSA-N 456.495 3.427 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3)cc2c1 880329 RVQOSZHGNAFVMJ-UHFFFAOYSA-N 450.539 3.293 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)n1 898268 MKGOJCMUMRYEMI-UHFFFAOYSA-N 494.314 3.443 0 40 JGAB O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)NC[C@H]1CCCO1 1087433 IMALZQKEWWFIOO-CQSZACIVSA-N 453.545 3.484 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375462 WPMPXCUNUVAPCE-NRFANRHFSA-N 478.553 3.441 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(Cl)c1 2092163 HOEVTVNUOCNYBX-GJYPPUQNSA-N 475.014 3.391 0 40 JGAB biogenic COc1ccccc1NC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2229717 QMLZTMAINBOKLH-UHFFFAOYSA-N 488.529 3.064 0 40 JGAB Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 2444088 UALCNUFUFFDAEV-UHFFFAOYSA-N 459.597 3.158 0 40 JGAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)OCCO2 4374655 JWFBAKGMKWVJSO-UHFFFAOYSA-N 461.444 3.497 0 40 JGAB CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 4556810 KBDSLGBFQAGHBE-HYXGDMBXSA-N 470.518 3.137 0 40 JGAB biogenic,in-man O=C(CCn1ccc2ccccc21)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 8720498 XOZIKFAIQGPVSF-UHFFFAOYSA-N 476.396 3.327 0 40 JGAB NC(=O)CSc1ccccc1NC(=O)COC(=O)c1ccc(NC(=O)c2cccs2)cc1 8880215 MXQHGAHJEFNYQJ-UHFFFAOYSA-N 469.544 3.373 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 9307497 QSTZXUNZTKJHJQ-UHFFFAOYSA-N 487.538 3.104 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4nc(N)nc(Nc5ccccc5)n4)C3=O)ccc2c1 9338579 OJLKMCDJHABOBN-RUZDIDTESA-N 469.505 3.326 0 40 JGAB CCOc1ccccc1N(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc(SC)cc1 9355988 RUDGSDYQPRYAPX-QGZVFWFLSA-N 464.609 3.298 0 40 JGAB Cn1c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nnc1-c1ccc(F)cc1 9508803 LQSPOCIKMQANTJ-UHFFFAOYSA-N 490.369 3.306 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccsc1-n1c(C)ccc1C 9533540 XJLXYDJKKHPPHI-UHFFFAOYSA-N 475.592 3.437 0 40 JGAB CCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 9672228 XJRWDKCEQXLWNS-FQEVSTJZSA-N 470.595 3.415 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 9717037 BODPPHCDLWIBBG-GOSISDBHSA-N 477.011 3.325 0 40 JGAB CCCNC(=O)[C@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 9743156 JFPITZFHOGNVLI-XMMPIXPASA-N 482.540 3.379 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1[C@H](C)c1ccccc1 9748370 PTWWKWCQGRWXFA-DNOBIOAJSA-N 497.559 3.340 0 40 JGAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 10228157 QKXACSYCUAVELW-UHFFFAOYSA-N 467.448 3.075 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C2CC2)cc1S(=O)(=O)N(C)C 11423177 TXOUWXQHUSXDBL-UHFFFAOYSA-N 492.671 3.139 0 40 JGAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)N1CCCC1 11497539 SBSAPJIXMKEIQS-OAHLLOKOSA-N 450.944 3.333 0 40 JGAB COc1cc(OC)c(NC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1Cl 11601852 LTSPOGBURACCJL-UHFFFAOYSA-N 453.886 3.351 0 40 JGAB COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)Nc1ccc3c(c1)OCO3)n2C 12324293 IQQJYQZPHRIOEU-KRWDZBQOSA-N 455.536 3.406 0 40 JGAB COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@@H](C)C(=O)NCCC(C)C 12479282 SAEQHRWZQGLAKO-IBGZPJMESA-N 464.570 3.241 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12485820 FPJBETFKEONXJX-DHLKQENFSA-N 475.545 3.075 0 40 JGAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12565185 POQNFCKAYJZWDQ-UHFFFAOYSA-N 477.030 3.194 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCNC(=O)c3ccco3)ccc2Cl)cc1 12631187 WNGMKHUZVCMRCN-UHFFFAOYSA-N 491.953 3.292 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 12821681 FIJYFEFRDZXHAN-UHFFFAOYSA-N 479.407 3.134 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c2)CC1 12872964 UWOKFUMGQPQMGT-UHFFFAOYSA-N 478.546 3.277 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)cc1OC 12913241 WZTSALFYKUVADD-UHFFFAOYSA-N 474.510 3.250 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12932665 IQSKOQBFVIKJFO-VWLOTQADSA-N 495.539 3.059 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccccc1)c1ccccc1F 13028310 UPYGFHNWJPXAHG-RUZDIDTESA-N 475.524 3.103 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13064369 ODHBJWMSVCWXKO-XMMPIXPASA-N 476.581 3.366 0 40 JGAB Cc1cc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(C)C)cc1Cl 13120781 IPPUDDSNORIEQS-UHFFFAOYSA-N 481.014 3.488 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 13128106 FLKBJPBGJUZADU-MHZLTWQESA-N 467.529 3.451 0 40 JGAB CCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c2ccccc2c1=O 13164423 LZUOLOZCRNUMDY-UHFFFAOYSA-N 484.578 3.242 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500431 FAFUQPCZSUFSDX-QHCPKHFHSA-N 478.553 3.379 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4nnc(C(C)(C)C)s4)CC3)CC2=O)cc1 13568098 GSJPGHPANXGXEV-KRWDZBQOSA-N 469.611 3.374 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)sc2c1CC[C@H](C)C2 14246199 SJMDWFCXIDRLNI-SMDDNHRTSA-N 485.566 3.288 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15609186 QWCGFFHSGJPRFU-SJORKVTESA-N 461.559 3.393 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19818537 BFAFWVRTWXKAPM-FCHUYYIVSA-N 467.522 3.205 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C 20105248 GCNNXDJHHCKGFX-FQEVSTJZSA-N 458.580 3.395 0 40 JGAB CCc1c(C)sc(NC(=O)CCC(=O)Nc2sc(C)c(CC)c2C(N)=O)c1C(N)=O 20191338 DOUBCJZCKZBZJG-UHFFFAOYSA-N 450.586 3.106 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4)cc3)CC2)cc1 20456188 QIFVMRBHSWBFMB-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20493118 ZZXCOULZEIQALW-UHFFFAOYSA-N 481.412 3.316 0 40 JGAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 22232766 WOPODXHTKJHIKA-UHFFFAOYSA-N 486.521 3.216 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 22521524 WLLLCHOPIFUOMK-SFHVURJKSA-N 490.573 3.204 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 25883633 UNVHXXWSSYGRRU-DRQCUQGNSA-N 471.623 3.273 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)[C@H]3Cc4ccccc4O3)c2)cc1 32780800 AZYODQPGOZEBQE-JOCHJYFZSA-N 454.504 3.447 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1Cl 33540725 FKTKJWREWLNOPP-GIJQJNRQSA-N 486.937 3.214 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3)C2)c1 33714049 JNJMCMYYBKQWOF-MRXNPFEDSA-N 452.960 3.074 0 40 JGAB CC(C)c1noc(COC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)n1 40049450 DCSUABHEKBAQBZ-KRWDZBQOSA-N 485.566 3.363 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1Cl 40390715 DTNFPBXBEYKKGJ-QGZVFWFLSA-N 463.925 3.359 0 40 JGAB O=C(c1cccs1)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077498 RXADCJZMSAEHCF-UHFFFAOYSA-N 471.995 3.491 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 44872704 ARAYIGFBGXGETN-UHFFFAOYSA-N 473.614 3.280 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 44885038 CKKRUJXZUNDECV-UHFFFAOYSA-N 466.485 3.282 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1 57313460 FVCMRZWKDCQORC-UHFFFAOYSA-N 470.595 3.139 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N[C@@H]1CCc2ccccc21 57504117 VZTNEDMTMYEEOM-HXUWFJFHSA-N 452.474 3.017 0 40 JGAB O=C(CN1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1)Nc1ccc(OC(F)(F)F)cc1 62274225 ZKALGYCWUDTSGX-UHFFFAOYSA-N 490.482 3.109 0 40 JGAB COC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 62564191 NXCADNNUPWHIBV-UHFFFAOYSA-N 491.543 3.359 0 40 JGAB CCOC(=O)N1CCC(NC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)CC1 67261033 CEOQPIFBMDOVOG-UHFFFAOYSA-N 479.581 3.414 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(Cl)c1F 71328433 LCTHVNUOJKAEIH-UHFFFAOYSA-N 471.832 3.223 0 40 JGAB Cc1cccc(Cl)c1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329683 DSGGQTMEXGZPMD-UHFFFAOYSA-N 467.869 3.392 0 40 JGAB CCN1C(=O)[C@@H](NC(=O)C(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c2cc(Br)ccc21 100787932 FEKHQPLLQYRLKQ-RBZFPXEDSA-N 483.366 3.202 0 40 JGAB biogenic COc1ccccc1NC(=O)/C=c1/s/c(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)c(=O)n1C 105628644 DKWVQWCGXPIOIN-OQQHTXQFSA-N 488.993 3.153 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223262911 QSYMIRGZYXCJQW-OAQYLSRUSA-N 499.633 3.252 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223858140 IGPUBDZRCCLCEY-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223876950 MVHINJMVMHTRAK-GOSISDBHSA-N 475.586 3.068 0 40 JGAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224784212 VEHUUZYHELZPPE-UHFFFAOYSA-N 482.558 3.483 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)ccc21 225125082 WPGUXSPTJZBJJW-UHFFFAOYSA-N 453.973 3.137 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 225413744 GFHSEVMZPBLGDX-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCOCC2)CC1 225803956 JHXPOYXANLMFOL-UHFFFAOYSA-N 470.635 3.401 0 40 JGAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 225818801 UROUYLXNJVXVHK-LJQANCHMSA-N 474.579 3.423 0 40 JGAB O=C(CCc1nc(-c2ccc(I)cc2)no1)NCc1ccc2c(c1)OCO2 225839910 DYNINUIHJKUQHA-UHFFFAOYSA-N 477.258 3.319 0 40 JGAB COc1cc(CN(C)C(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC 225948050 BUXNXJVRMAHOKY-QGZVFWFLSA-N 470.975 3.005 0 40 JGAB COc1ccc(NC(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)N1CCCC1 225958293 KBPPEETWDCDTCR-UHFFFAOYSA-N 479.986 3.280 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(F)cc4)CCCC3)CCN2C(C)=O)c1 257275602 NQANBNKZNXWMJA-HSZRJFAPSA-N 451.542 3.429 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261107089 XGSQTANXSDFMJL-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662805 POFQZSYWHRXQAZ-WPEKQRQUSA-N 495.757 3.088 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)cc1 408669801 SBECBNFDFBUCDK-QAAWEURASA-N 498.535 3.211 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 408930865 DAEAQCFVKYKDPW-ODLFYWEKSA-N 488.493 3.451 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccccc1OC 409097358 IGGDPGUAHKAEGJ-CURYZJDOSA-N 467.616 3.174 0 40 JGAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC 409137420 XDIDZWPFBCPXBF-LICLKQGHSA-N 499.383 3.142 0 40 JGAB O=C(CCn1nnc2ccccc21)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573885 PBBZDVKIJJXTKZ-UHFFFAOYSA-N 459.506 3.447 0 40 JGAB O=C(Nc1ccccc1Cl)N1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCOCC1 1772595266 HYUVTXXSQMZPMV-OAQYLSRUSA-N 454.958 3.407 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@@H]1Cc3cc(OC)c(OC)cc31)CC2 537875 ACRHBAYQBXXRTO-NRFANRHFSA-N 468.594 3.310 0 40 JGAB biogenic COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)CC2)c1 1324505 VALWMUAIKYMHDA-UHFFFAOYSA-N 478.940 3.245 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)cc1 2693656 CSYHUUXHZZCVTC-UHFFFAOYSA-N 458.565 3.248 0 40 JGAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)N1CCN(C(=O)c2ccco2)CC1 2778606 ROPYYOPJEWKONF-LLVKDONJSA-N 463.254 3.111 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)CC1 3011598 ALQBYQPJOYOTGC-WMZOPIPTSA-N 481.475 3.466 0 40 JGAB CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CCCC3 3373005 CMIBKNXGVJRFLB-UHFFFAOYSA-N 486.619 3.026 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1-c1ccco1 8719119 ISUTUTLVRRCJLH-CQSZACIVSA-N 499.578 3.268 0 40 JGAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCC(N)=O 8725831 WIJBMHCGHQSEBM-DEOSSOPVSA-N 461.474 3.449 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCCCC1 9063814 VDYZMIOEVQITSL-UHFFFAOYSA-N 471.623 3.449 0 40 JGAB Cc1ccccc1Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 9123996 WFHDGJWCSVSXAY-UHFFFAOYSA-N 471.605 3.245 0 40 JGAB COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(N5CCCC5=O)cc4)CC3)n2)cc1 9130605 AASKPJOOWBMEHI-UHFFFAOYSA-N 498.630 3.456 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1C 9198833 AZJUTFSCOKIFLS-MRXNPFEDSA-N 470.576 3.088 0 40 JGAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 9245024 JQXTXYNUVIJVEJ-UHFFFAOYSA-N 497.661 3.324 0 40 JGAB COc1ccc(CCn2c(SCC(=O)Nc3ccc(C)cc3)nc3nccnc3c2=O)cc1OC 9405289 OCFCZFPROQXBDL-UHFFFAOYSA-N 491.573 3.486 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9438524 LUZLKIWXFVCPHV-DYESRHJHSA-N 456.564 3.290 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccc2c(c1)OCCO2 9467617 MGWJSYMXJADBNG-HNNXBMFYSA-N 482.514 3.478 0 40 JGAB CSCC[C@@H]1NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1=O 9631099 DMZKYLGHALYKIJ-DOTOQJQBSA-N 460.943 3.284 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1 9730155 SWJCAZDCDOJDEB-UHFFFAOYSA-N 479.587 3.208 0 40 JGAB COCCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2sc3c(c2c1=O)CCC3 9959249 DGYZDJYMCAIQBD-UHFFFAOYSA-N 468.604 3.322 0 40 JGAB COc1ccc(-n2nnnc2SCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)cc1 10861101 MLICGVMOQFAPQO-UHFFFAOYSA-N 462.535 3.448 0 40 JGAB CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 11325379 AGGYUBMGYNKNRY-UHFFFAOYSA-N 477.539 3.112 0 40 JGAB O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12532702 DCTVMFKXCKUWFL-UHFFFAOYSA-N 492.981 3.174 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)N[C@H](c3cccc(F)c3)c3nccn3C)c(C)n2n1 12560091 OUAVNYNFNMVBOY-LJQANCHMSA-N 453.547 3.174 0 40 JGAB CN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12729824 PSPMNMDAQWFKPS-UHFFFAOYSA-N 464.971 3.171 0 40 JGAB COc1cccc([C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)N2CCCC2)c1 12780218 OWXVUXSAIPVDHU-BJKOFHAPSA-N 473.639 3.260 0 40 JGAB CC(C)CN(C(=O)CN1CCC[C@@H]1c1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13032044 GDABEFBWWRQLGR-GOSISDBHSA-N 498.653 3.211 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1 13061398 PIVIYOMINVQAQN-UHFFFAOYSA-N 452.530 3.474 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(F)cc2)NC(C)=O)CC1 13084805 OENQMIPGDJVSIW-QHCPKHFHSA-N 454.546 3.248 0 40 JGAB Nn1c(Cc2cccc3ccccc23)nnc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 13108661 CCRNDPQXCVSIGR-UHFFFAOYSA-N 495.630 3.049 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)C[C@@H](C)O1 13139703 PXFNOTNOSHCJAS-GASCZTMLSA-N 491.635 3.166 0 40 JGAB O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14141919 ADOQWXMSDHSJPL-UHFFFAOYSA-N 472.596 3.162 0 40 JGAB C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N1c2ccccc2NC(=O)C1(C)C 14254186 PULSBKAJTFOGJB-AWEZNQCLSA-N 474.546 3.353 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)Nc2c(Br)cc(C)cc2Br)c2ccccc2O1 15546563 ILROKFNHTFAUHE-INIZCTEOSA-N 497.187 3.472 0 40 JGAB Cc1ccc(CN(C)C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)c(C)c1 19356116 RWEHNCVINSVEFX-MHZLTWQESA-N 477.561 3.193 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2scc(-c3ccccc3)n2c1=O 20767852 YIDUXBLOBVFWDN-UHFFFAOYSA-N 465.487 3.479 0 40 JGAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22279563 TWWAHSGOAZZDAN-SFHVURJKSA-N 472.588 3.163 0 40 JGAB O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC[C@@H]1COc2ccccc2O1 22836898 YIDZJCFXICHCCH-CYBMUJFWSA-N 457.577 3.053 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4c(C)cc(C)cc4C)CC3)n2)cc1 22955538 PXYLAZCGXYSLOT-UHFFFAOYSA-N 450.539 3.394 0 40 JGAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3cccc(Br)c3)no2)C(=O)N1c1ccc2c(c1)CCC2 23126687 UVXRJCQYYNJNSH-MOPGFXCFSA-N 493.321 3.481 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cncn2)cc1 23982463 APJXCPIETNJRGJ-WGDIFIGCSA-N 468.517 3.065 0 40 JGAB CN(C)[C@H](CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1cccs1 25385791 GMDZWZUWFYRDOD-WOJBJXKFSA-N 475.611 3.196 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)CC1 26114648 AYNLLVBMBPTUEN-UHFFFAOYSA-N 475.636 3.164 0 40 JGAB N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 30691566 YNCLPFSAZFGQCD-UHFFFAOYSA-N 475.388 3.053 0 40 JGAB in-man CCN(CC)[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccsc1 31985559 LZBKDOACKIFEAU-NRFANRHFSA-N 491.683 3.017 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCO2 32889233 PYRLYSLQLQDXMB-CXAGYDPISA-N 471.000 3.346 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CNS(=O)(=O)c1ccc2ccccc2c1 32983117 MVDJVCZVCMDLOF-UHFFFAOYSA-N 495.479 3.114 0 40 JGAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4ccc(OC)c(OC)c4)nc3s2)cc1 32996088 DXABNPJLDUJGME-UHFFFAOYSA-N 467.507 3.166 0 40 JGAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1Cc1ccccc1 35354883 KXDNFGIZPBQLRO-SANMLTNESA-N 471.557 3.200 0 40 JGAB CCS(=O)(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)cc1OC 40157539 XPOKPDLLPQRFLQ-LJQANCHMSA-N 487.603 3.498 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)ncn3n2)cc1 48986260 KTZJMOXBHJSOPL-UHFFFAOYSA-N 474.477 3.072 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1 49591634 CXNFDMSBKXAJPB-UHFFFAOYSA-N 481.549 3.453 0 40 JGAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945536 WHOFIXWXWQXBIJ-QHCPKHFHSA-N 468.573 3.405 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(C)cc3)c2=O)c1 57486447 NCGSQNOWDGDMLU-UHFFFAOYSA-N 463.559 3.297 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2c1ccc(F)cc1 66089728 FYONQUOQHKBELV-OAHLLOKOSA-N 456.451 3.151 0 40 JGAB COc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222536709 XFJSGDHSPDFMIC-HNNXBMFYSA-N 452.960 3.421 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2c(OC)cccc2OC)c(Cl)c1 222840825 ZKZVQQSGSCQYHJ-UHFFFAOYSA-N 470.975 3.131 0 40 JGAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222849240 NRLSPCLNOVZBMX-SFHVURJKSA-N 478.420 3.402 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1N1C(=O)CCC1=O 223737810 YTIJIQBNASXNPL-UHFFFAOYSA-N 460.552 3.003 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 224086497 FSDQQJQFAPKKHW-LJQANCHMSA-N 494.057 3.482 0 40 JGAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224368474 CMWOWORPQPLVHI-UHFFFAOYSA-N 483.403 3.489 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224609456 IBJWKKUAACJTSL-QFIPXVFZSA-N 494.057 3.400 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2cccc(CN3CCCC3)c2)CC1 224621516 AHODPNYOOLGNLW-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224669871 XRQBCRQVWLAASX-LJQANCHMSA-N 477.602 3.168 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 225207738 CZPFHQDOFPCJJY-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225451367 XXNXDUCQSMFKEU-FGZHOGPDSA-N 487.666 3.462 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 260841608 AYTDDLLICRWEJZ-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1 408662801 PNEUYNNDYIRPAY-MWWDPVSPSA-N 478.501 3.035 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)N1CCCC1 408693362 PXXNRCZHSJLJMT-UHFFFAOYSA-N 486.331 3.337 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)O 408871516 YOAABYBRYGWLJK-ZDLGFXPLSA-N 474.466 3.363 0 40 JGAB COc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC 409190642 UHZCBRJQNQKNDD-UHFFFAOYSA-N 484.530 3.309 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c1OC 409209587 GQQKBQJVQQKBOS-XSFVSMFZSA-N 483.546 3.215 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 504693574 HXFHKRCYRGMGFS-RTXPOLOASA-N 466.335 3.189 0 40 JGAB biogenic CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3c(F)cccc3F)CC2)CC1 2037905515 UDKULFQAMCGXEM-UHFFFAOYSA-N 471.548 3.430 0 40 JGAB O=C(CC1CCOCC1)NC[C@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1 2056225495 ORWVPBZUKVEEDQ-QGZVFWFLSA-N 456.509 3.194 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(=O)oc2c1 2120228 KVDNAMYZPVDNQO-UHFFFAOYSA-N 465.502 3.306 0 40 JGAB biogenic COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)NC3(CCCCC3)C1=O)CC2 2659363 ZINYTJIWJNPNMT-XMMPIXPASA-N 477.561 3.433 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)nc1C 3215939 CWNPJBNGBYMPPS-UHFFFAOYSA-N 451.570 3.364 0 40 JGAB Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 3275346 PAJUHKDYGLQWFS-UHFFFAOYSA-N 455.898 3.283 0 40 JGAB Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(C)c1 3565283 LWPGJTJYHFQXNM-UHFFFAOYSA-N 462.482 3.318 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6074955 FIWBNSDEBWVKCN-SFHVURJKSA-N 469.542 3.266 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1 6552303 KRLDTESAHMUDCA-UHFFFAOYSA-N 467.576 3.273 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 8751044 NFDZRZCAQGFPDX-KRWDZBQOSA-N 488.562 3.125 0 40 JGAB O=C(O)c1cnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1-c1ccc(F)cc1 8826061 XFSCOXHDMBGDES-SFHVURJKSA-N 495.598 3.150 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 8897887 ACZCCJSYTPZVMQ-DXPJPUQTSA-N 456.502 3.371 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n2)c1 8917501 IAGOPORZQWFHOS-SFHVURJKSA-N 466.563 3.356 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ncccc34)C2)cc1 9184399 QZQPQGRODFEKTQ-KRWDZBQOSA-N 452.536 3.233 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1 9191732 LBSHAIUDQASQIV-UHFFFAOYSA-N 456.597 3.062 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1cccc(Cl)c1 9635283 UTZJCGLZXPNNFF-UHFFFAOYSA-N 491.979 3.493 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1OC 9638251 XIGPZKKVHLCPDV-UHFFFAOYSA-N 496.491 3.334 0 40 JGAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCC2)N1CCC(NS(=O)(=O)c2cccs2)CC1 9756447 QNZRCBHQROKGEO-UHFFFAOYSA-N 474.583 3.145 0 40 JGAB O=c1c2ccccc2nnn1CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9777704 QRMXQSDDGYYAFA-UHFFFAOYSA-N 451.531 3.247 0 40 JGAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc(CC)c1 10385672 GTNKJJJRLIYTRE-RBUKOAKNSA-N 471.602 3.054 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996895 IHHLHFAORVQZJM-LJQANCHMSA-N 453.520 3.373 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1-n1ccnc1 12520424 SFZLBUNUVTVIHU-UHFFFAOYSA-N 495.992 3.428 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 12568864 DZHSNKRXFBPMGM-HXUWFJFHSA-N 471.267 3.195 0 40 JGAB CC1CCN(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)CC1 12598961 CLQHHAWYAXTYIY-SFHVURJKSA-N 450.601 3.444 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12686382 KYMNRHRBTOVFLM-UHFFFAOYSA-N 498.026 3.161 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 12743464 BXQGJZSFVOBPAX-UHFFFAOYSA-N 483.571 3.263 0 40 JGAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccc(C)cc1 12759655 NJGFEXLVJMPAPE-QFIPXVFZSA-N 490.526 3.364 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12787578 UMUBCFLWNPRJEZ-UHFFFAOYSA-N 492.960 3.306 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc(C)c1CC 12824863 HBMPHRXRZHYPSE-UHFFFAOYSA-N 466.581 3.069 0 40 JGAB C[C@@H]1C(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1c1ccc(F)cc1 12869805 RRKAMSILHXTKQD-CQSZACIVSA-N 451.424 3.176 0 40 JGAB CCCS(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083442 HGJGNUDMMFQHNE-QGZVFWFLSA-N 472.615 3.192 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 13163718 VZFKCNJTMRHCST-DHLKQENFSA-N 477.542 3.192 0 40 JGAB Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3CC(=O)NCC(N)=O)c3ccccc3n2C)cc1 13945677 WXRBBMYBMWQNRH-MHZLTWQESA-N 466.541 3.300 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1 15024104 HCXQBWMRGSQIOP-JOCHJYFZSA-N 453.514 3.141 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cccc(Cl)c1Cl 15047871 MSZXHBPTVHQSCP-GOSISDBHSA-N 450.322 3.058 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H](CC(=O)OC)c2ccc(Br)cc2)cc1 15361815 YOYSCDHTFVQBEK-QGZVFWFLSA-N 470.341 3.209 0 40 JGAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC[C@@H]2C)c(Cl)cc1Cl 16045020 REMWPJBOGBNWHC-ZDUSSCGKSA-N 465.399 3.486 0 40 JGAB Cc1ccc(CSCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 17603474 MIULHQFQZLPRKM-UHFFFAOYSA-N 469.028 3.333 0 40 JGAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20455148 ZFNUKDYKTHDXKB-GOSISDBHSA-N 468.959 3.166 0 40 JGAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12 20530611 YWWOAWZUOPECBU-UHFFFAOYSA-N 478.622 3.183 0 40 JGAB CCOc1ccc(-n2c(=S)[nH]c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)cc1 20756601 BXHGQLZTWMJVST-IBGZPJMESA-N 483.546 3.314 0 40 JGAB biogenic C[C@H](c1ccccc1)N(C)C(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22914696 VNCJHNPZWTXNKJ-GOSISDBHSA-N 462.516 3.481 0 40 JGAB CS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)c1 22997502 NDSXIHDUAKZPAD-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(CCOc2ccccc2)CC1)c1cccs1 23641888 KHBFQWHKMCHBOX-QHCPKHFHSA-N 463.603 3.312 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(Cc2cccs2)CC1 23967637 SZQPHJMNESCCDJ-UHFFFAOYSA-N 467.616 3.458 0 40 JGAB O=C(c1cccc(I)c1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 24259211 KVTXXDHTTXYJBI-UHFFFAOYSA-N 480.331 3.361 0 40 JGAB Cc1ccc(CCC2CCN(CC(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)CC2)cc1 29168706 VWJKBZPWHOMPJU-QFIPXVFZSA-N 458.628 3.143 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)N1CCN(Cc2ccccc2)CC1 29674236 SKNCCURVKUOHEK-UHFFFAOYSA-N 473.982 3.370 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2nnc3n2CCC3)cc1 32873627 ODMGRNFWCHOITM-QFIPXVFZSA-N 472.549 3.007 0 40 JGAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1Cc1ccccc1 36386859 RVJPNYPZIZWYKM-UHFFFAOYSA-N 498.674 3.459 0 40 JGAB COc1cccc([C@H](NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2nccn2C)c1 40040237 FNTKUPDIACBWEN-YJYMSZOUSA-N 497.404 3.308 0 40 JGAB COC(=O)COc1cccc(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)c1 40082968 XGVIQRWLWJCZPJ-SFHVURJKSA-N 495.395 3.491 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(F)cc1Cl 40477175 LGOBSBRKGDIMIM-UHFFFAOYSA-N 480.809 3.486 0 40 JGAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)ccc1Cl 44838687 JCTALECXZJFGIW-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1Br 62582434 SCXQXILIRDCUMA-XNTDXEJSSA-N 464.385 3.006 0 40 JGAB COc1cc2c(cc1O)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 77287247 BMPIAMMIUINAOW-HXUWFJFHSA-N 454.567 3.007 0 40 JGAB in-vitro Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c1 109042056 ZRIZRRCHBZFVDO-VQTJNVASSA-N 479.643 3.220 0 40 JGAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 215725400 QIQSXYJKLBNFAK-XMMPIXPASA-N 477.561 3.300 0 40 JGAB Cc1cc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(C)(=O)=O)ccc1Br 216349081 CJVVNPOYUJMHFD-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 223678726 PKWXOAHIKLXLPS-DLBZAZTESA-N 484.363 3.167 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223736689 FUPFWMICVDVYLB-XPWALMASSA-N 467.610 3.360 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224290363 PGPYGDXOSLSIEM-IBGZPJMESA-N 491.629 3.344 0 40 JGAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 224505314 NTOCWJHATURHIA-VWLOTQADSA-N 496.585 3.464 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225523712 QZCSXWJZAJUZAM-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225686845 OSYPLXIZZZWQGT-NRFANRHFSA-N 473.639 3.054 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225727300 PCFSYYJIDQNRFD-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB Cc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013407 DDFIUQVAODAQAH-UHFFFAOYSA-N 462.579 3.327 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)CC1 226084151 MIJWQQMCIKVXEN-SFHVURJKSA-N 486.590 3.329 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 227148294 BPXMWJCHWMBBHC-GUDCNXOCSA-N 498.967 3.235 0 40 JGAB Cc1ocnc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257279548 OHELONOGPYZZFT-HSZRJFAPSA-N 461.946 3.187 0 40 JGAB Cc1nc(C)c(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)s1 257306797 SVYICAQZRMWTCD-XMMPIXPASA-N 475.586 3.449 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260755933 DRDRUNMIMAOVKT-LJQANCHMSA-N 489.613 3.376 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260874953 BJXZHNKYVHXNFZ-CVEARBPZSA-N 499.555 3.202 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260891775 RAJDZCGWQJBMAP-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408980415 QTQWUMPYLWPNJG-UHFFFAOYSA-N 482.558 3.354 0 40 JGAB COC(=O)COc1ccccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N1CC(=O)OC 409061050 ZTPWYEABUDFMQI-BOPFTXTBSA-N 474.922 3.039 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 409063692 BATYPETUFVZXHZ-UHFFFAOYSA-N 456.495 3.427 0 40 JGAB COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 409112711 GGTNQJJNSVZJGS-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O[C@H](C)C(=O)O 409220837 GOTHHRYKSKKBAZ-HJPCULJESA-N 474.466 3.361 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409358054 JXDVAYGQPYYDAN-VAWYXSNFSA-N 499.980 3.316 0 40 JGAB CCc1ccccc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 409393505 XEYBVGKWAZXAJH-UHFFFAOYSA-N 450.568 3.167 0 40 JGAB NC(=O)CN(Cc1ccccc1)c1cccc(NC(=O)NC[C@H]2CCN(CC(F)(F)F)C2)c1 509839033 MSDVBSPKIGXWCM-GOSISDBHSA-N 463.504 3.184 0 40 JGAB COCCn1ccc2c(OCC(=O)N[C@H](CCSC)c3nnc4ccccn34)cccc21 575442982 BZGMLUJWDVUMSG-GOSISDBHSA-N 453.568 3.320 0 40 JGAB COCC(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 585287123 UCOVBLWNGMXBLQ-RUZDIDTESA-N 474.985 3.320 0 40 JGAB O=C([C@H]1CCCN1)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 643556466 LFWWGHIFMIHUOE-RUZDIDTESA-N 458.562 3.224 0 40 JGAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)CN1CCCCCC1=O)CC2 2037818649 DTMNOXHIYNVYJM-UHFFFAOYSA-N 453.583 3.157 0 40 JGAB Cn1cncc1CN1CCCCOC[C@H](Cc2ccccc2)NC(=O)c2ccccc2OCC1 2037988669 CTQSBCXAZLUBIW-QHCPKHFHSA-N 462.594 3.453 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(F)cc1 680387 OGNMSUSKUJRWGH-FBHQFGEZSA-N 466.534 3.336 0 40 JGAB CCOC(=O)c1ccc(N[C@](NS(=O)(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 2314748 YFPFVJYTBYSCSY-IBGZPJMESA-N 474.457 3.075 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2)cc1 2676556 DJSDJHOHXIAYHX-UHFFFAOYSA-N 493.632 3.048 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 3194181 GNWSXZIKOJHTGL-GOSISDBHSA-N 493.632 3.190 0 40 JGAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 3350614 ITQGHPRYEYAMEW-UHFFFAOYSA-N 465.428 3.296 0 40 JGAB CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 4410840 SUMYYSFZMOSCJV-UHFFFAOYSA-N 492.652 3.327 0 40 JGAB COC(=O)[C@]1(c2ccc(OC)cc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 5811306 YPDMOUDXMDKCDH-HXFQDRMMSA-N 486.524 3.222 0 40 JGAB Cc1cccc(-n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nnc2N2CCOCC2)c1 8720595 ATINECCRCULVCB-UHFFFAOYSA-N 476.606 3.345 0 40 JGAB CC(C)CCN(C(=O)CN(C)C1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8944961 QSACOAXPAPXCRJ-UHFFFAOYSA-N 469.630 3.201 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 9065012 DJRUJBRYVWIWFO-AEFFLSMTSA-N 456.296 3.055 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCC(=O)Nc3ccc(F)cc3)nnc2-c2ccncc2)cc1 9244476 QAIYXWBBJXWPHO-UHFFFAOYSA-N 492.536 3.324 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1 9465952 YCZZEDJGCYCMDH-MGPUTAFESA-N 482.002 3.279 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1 9466523 HWMBZSZFWJABTD-AWEZNQCLSA-N 452.458 3.204 0 40 JGAB CCn1nc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c2ccccc2c1=O 9493531 VYUGXKIJZDDLJX-UHFFFAOYSA-N 478.530 3.478 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(N)c(NC(=O)c4ccccc4)c(=O)[nH]3)sc2c1 9518037 RDZCHWJNFHWMFU-UHFFFAOYSA-N 466.548 3.253 0 40 JGAB COc1ccc(OCCOC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1 9549291 IAVXODFINVQUIU-UHFFFAOYSA-N 470.341 3.134 0 40 JGAB CCc1ccc(N2C[C@H](C(=O)N(CCOC)Cc3nnc(-c4cccs4)o3)CC2=O)cc1 9669572 BSWZUIBVBXXDSR-QGZVFWFLSA-N 454.552 3.389 0 40 JGAB CCOc1ccc(NC(=O)CSc2nn3c(=O)c(-c4ccc(OC)cc4)nnc3s2)cc1 9808620 WBHKLQGSAKCXQR-UHFFFAOYSA-N 469.548 3.351 0 40 JGAB COc1ccccc1Nc1nc(N)nc(CSc2nnc([C@H]3COc4ccccc4O3)o2)n1 9866699 OTBQYMSGAOCEAI-MRXNPFEDSA-N 465.495 3.394 0 40 JGAB C[C@H](SCc1ccc(Br)cc1)C(=O)NCc1ccc(CS(N)(=O)=O)cc1 10706797 MBCPYCKCLRHXNT-ZDUSSCGKSA-N 457.415 3.176 0 40 JGAB COc1c(I)cc(/C=C2/SC(=N)NC2=O)cc1I 12629606 LHUUYRGWJBDXLM-XBXARRHUSA-N 486.072 3.043 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(NC(C)=O)sc(C)c2C)NC(=O)N[C@@H]1c1ccccc1 12689902 LUMMJWYTEHXZPB-LJQANCHMSA-N 471.535 3.351 0 40 JGAB O=C(Nc1ncc(Cc2ccccc2)s1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 12852880 BEQUNQKUEFZKEX-GOSISDBHSA-N 457.577 3.444 0 40 JGAB Cc1cc(C)cc(-c2nnc(SCC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)o2)c1 12853225 PTXCERHZTYPRKP-KRWDZBQOSA-N 461.565 3.254 0 40 JGAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 12930683 FMHYYECRHNCCPZ-JOCHJYFZSA-N 477.970 3.379 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)NC(=O)NC1 12986168 BXFIQRUIGQAEAP-UHFFFAOYSA-N 491.500 3.206 0 40 JGAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1OC 13030520 SHRNAJIFTIDKFR-VWLOTQADSA-N 479.581 3.343 0 40 JGAB CCn1c(-c2cccc(OC)c2)nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1=S 13069276 MOAMJWHUTNQDAT-UHFFFAOYSA-N 491.614 3.213 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501874 MANSQPOEPNHKBK-HSZRJFAPSA-N 496.589 3.100 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)s2)cs1 14198241 DEIQCXVNSUQIOY-QFIPXVFZSA-N 468.560 3.026 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)CCc3nc(-c4ccncc4)no3)CC2)c(OC)c1 14349985 IDKHUKGMGFKSIB-UHFFFAOYSA-N 450.495 3.406 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 14401689 SADWLTMALIFKSA-UHFFFAOYSA-N 457.596 3.078 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 14412567 AWRMXBZWWSMRMR-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB O=C1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14607214 MFSOGQOJPUSNDF-SANMLTNESA-N 482.584 3.033 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)S(C)(=O)=O)cc1 15019654 VDWSPLUKOOBQKE-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1C 15019813 HUJQOZQHVDRALL-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CCOc1ccccc1Cl 15103417 LNECGUFDKJIWPK-QGZVFWFLSA-N 466.003 3.462 0 40 JGAB CCOc1ccc(CN(C)C(=O)COC(=O)Cn2cnc3c(sc4nc(C)cc(C)c43)c2=O)cc1 16284568 MDHLLIQOHZJRBW-UHFFFAOYSA-N 494.573 3.224 0 40 JGAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1 20416436 YIODLDSCZBDDDT-UHFFFAOYSA-N 474.543 3.263 0 40 JGAB CCN1CCN(CCc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C)CC1 20519465 VLIVBTWWAPCEDQ-UHFFFAOYSA-N 455.990 3.424 0 40 JGAB CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(I)cc1 20899017 PSFMHPZXLZZDFW-SFHVURJKSA-N 452.292 3.450 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](NS(=O)(=O)c3cccs3)C(C)C)n2)o1 22067546 YQKHXVREQITCKH-KRWDZBQOSA-N 482.609 3.042 0 40 JGAB Fc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C2CCCC2)CC1 22929707 CJLLSGCBPCXJHG-XMMPIXPASA-N 464.545 3.239 0 40 JGAB O=C(Nc1ccccc1)c1ccc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 23882461 GCNDKHMYFWMDOX-VWLOTQADSA-N 457.530 3.423 0 40 JGAB CCN(CC)[C@@H](CNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)Cc1ccccc1 24688301 FXAMEYWJMCIJJG-LJQANCHMSA-N 471.545 3.210 0 40 JGAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)CC1 29616443 VJFPBBZFPOQHBZ-QFBILLFUSA-N 464.035 3.422 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 31520791 SEVQTQVIKRMQQF-AWEZNQCLSA-N 461.312 3.301 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccccc1S(=O)(=O)C(F)F 32856084 BDPWGBGBTIYQHK-UHFFFAOYSA-N 499.495 3.117 0 40 JGAB CC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1Cl 32922373 NWHHYBNRXNZQLY-OAHLLOKOSA-N 454.813 3.411 0 40 JGAB Cc1ccc2c(c1)cc([C@@H]1CC(=O)Nc3c1c(C)nn3-c1ccc(=O)[nH]n1)c(=O)n2CC(C)C 36357667 WIPMXOCYQBDWIG-KRWDZBQOSA-N 458.522 3.017 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@H](C)C4)cs3)C2=O)cc1 36638641 GSKTVOKQUUEDCA-QMHKHESXSA-N 455.584 3.089 0 40 JGAB COCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 40392134 LVWDFAFXEUQTGP-UHFFFAOYSA-N 475.480 3.457 0 40 JGAB COc1cccc(-c2noc(Cn3c(=O)n(-c4cccc(OC)c4)c(=O)c4sccc43)n2)c1 48986345 UPNWMGGPLUFMCV-UHFFFAOYSA-N 462.487 3.329 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1F 57504379 ICQHMPOMZZIFEZ-UHFFFAOYSA-N 462.416 3.438 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C[C@@H]3CCCO3)cc2c1 57607924 XVYZDAAGAWQWQX-NRFANRHFSA-N 452.559 3.210 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1 67219561 ICGVJJAWXOVSBG-UHFFFAOYSA-N 492.513 3.456 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 67673739 IGOVSPKIHFODTE-UHFFFAOYSA-N 485.468 3.308 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCNc1ncccc1C(F)(F)F 68710857 NUTLBWHFUHETFF-UHFFFAOYSA-N 482.484 3.322 0 40 JGAB O=C(COC(=O)c1cccc(O)c1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 89780606 NBFFOXBWQYGDFA-UHFFFAOYSA-N 466.943 3.406 0 40 JGAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21 101076226 GJAWLCAGMHNJPS-AKHDSKFASA-N 450.292 3.046 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C 108882906 NETGAKUFTPPERI-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB O=C(O)COc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 110053266 YNWLSCRNLGKRDA-AUWJEWJLSA-N 465.712 3.336 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 222626581 KMMFALOWALYDPJ-DOTOQJQBSA-N 450.532 3.121 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 222787637 VVBFZEKRUVIUBE-UHFFFAOYSA-N 493.585 3.182 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223063126 VWRSHZWMZCTPTB-IBGZPJMESA-N 477.602 3.234 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1)N1CCCCC1 223125989 ZPVJYQXXTFFCOU-UHFFFAOYSA-N 453.564 3.413 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3-n3ccnc3C)s2)c1 223127271 UJFFEHSZPJKLHK-UHFFFAOYSA-N 468.564 3.071 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223474003 IFGOJWKEUWDGGI-QHCPKHFHSA-N 473.639 3.172 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3cccc(Br)c3)n2)cc1OC 223637274 PPNWIKBEOUFGMI-UHFFFAOYSA-N 482.356 3.478 0 40 JGAB CC1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)c2)CC1 223877406 YJNYBXAZNZZQDS-KRWDZBQOSA-N 464.609 3.002 0 40 JGAB COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223999000 KCIWFEAXPQMMHC-XMMPIXPASA-N 482.558 3.155 0 40 JGAB Cc1ccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 224403414 AWUXZQHJJHALIS-FQEVSTJZSA-N 460.596 3.441 0 40 JGAB O=C(Cc1cccc(Br)c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224426368 AADHRBCYJCSPCM-UHFFFAOYSA-N 481.412 3.361 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224661348 CUBFJIWZWSSWFW-NRFANRHFSA-N 473.639 3.485 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224714884 IQACRNXSEOIDNH-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224772157 WBUWVSZWSKIZPT-KRWDZBQOSA-N 450.004 3.407 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)ccc21 225100454 WYWVKSZYDRNMMM-OAHLLOKOSA-N 475.592 3.131 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(Cl)c1 225277289 SMZYHVTZMKIANF-OAHLLOKOSA-N 473.378 3.496 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225540546 DAYZPJYMMUFOER-IBGZPJMESA-N 473.570 3.491 0 40 JGAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CN(Cc2cnn(Cc3ccccc3)c2)CCO1 257223128 DVYZJJPPCCZYDN-DEOSSOPVSA-N 454.958 3.110 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)c1C 408594771 QQXLBADRSJAJIE-QGZVFWFLSA-N 480.428 3.082 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408624600 SXYKHZUJGWVYFH-SFHVURJKSA-N 466.563 3.113 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1 408680939 UGPMGDKWTJMENL-UHFFFAOYSA-N 481.640 3.210 0 40 JGAB C[C@@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703729 GPLRJEAKBNHMJQ-HNNXBMFYSA-N 485.027 3.315 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CC2 604418527 JZBYTDYHGBBGSP-SANMLTNESA-N 483.524 3.404 0 40 JGAB biogenic Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)cn1 643557040 UKJNDWGKSLDHRE-OAQYLSRUSA-N 487.000 3.229 0 40 JGAB CC(C)[C@@H](CO)NC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643576188 SKWBBWIIVUSPHP-AREMUKBSSA-N 495.664 3.433 0 40 JGAB COc1cccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549167567 PYEYVNKHGFRZDN-QHCPKHFHSA-N 463.578 3.406 0 40 JGAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 3841386 MAHAVIJLEBBRDG-AZUAARDMSA-N 481.549 3.189 0 40 JGAB biogenic,in-vitro COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1 5434061 SKLZWMICOAPSTQ-DXBBTUNJSA-N 466.469 3.487 0 40 JGAB biogenic,in-vitro C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)C(=O)NCCC1=CCCCC1 8630265 WAGHNJYYPDBTIS-QRVBRYPASA-N 478.611 3.037 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 8754497 SMGWJFBKGJDIJB-QGZVFWFLSA-N 478.615 3.470 0 40 JGAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1 8990593 BTSDTKSPMCFTON-KQLGTBKOSA-N 471.623 3.153 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)CC1 9250444 XRTIVIGYBAIBJQ-UHFFFAOYSA-N 471.579 3.286 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 9252848 LCIXNXPPVSTMCH-UHFFFAOYSA-N 494.577 3.255 0 40 JGAB CC[C@H](C(=O)OCC(=O)N1CCN(C(=O)COC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 9283762 YCSPSCBXZIWVJA-ZEQRLZLVSA-N 494.588 3.131 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 9283766 PFLFRWPMGGDYIP-IBGZPJMESA-N 460.552 3.424 0 40 JGAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccco3)C2)c1 9380919 XRLCFSDIFGCLAU-IBGZPJMESA-N 463.512 3.330 0 40 JGAB Cc1cc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)ccc1Br 9453049 XZMKRURFFBAERH-GOSISDBHSA-N 455.312 3.340 0 40 JGAB Nc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1 9518214 CJOOHRGWMGVUHQ-UHFFFAOYSA-N 469.489 3.118 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9607030 HVNDSOCLIBUQKR-UHFFFAOYSA-N 496.969 3.183 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1 9632307 WSSRZDIQRUEEFZ-UHFFFAOYSA-N 452.985 3.168 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H]1CN(C(C)=O)c2ccccc2O1 9671011 JOCFCENINPOXRM-XMMPIXPASA-N 469.538 3.073 0 40 JGAB Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747931 QWTHDXSFPUNEIM-SFHVURJKSA-N 463.987 3.337 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5ccc6ccccc6c5)CC4)ncnc32)c1 9850995 TVZRWSYMBONOLR-UHFFFAOYSA-N 495.543 3.100 0 40 JGAB CCCCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21 9948523 NZFGBDNCQDRUMQ-JOCHJYFZSA-N 476.323 3.305 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCC1 10024937 KFRUTCYGLBGLEI-IBGZPJMESA-N 472.563 3.228 0 40 JGAB COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1 10219429 JANPJMTWJNNZIJ-UHFFFAOYSA-N 480.011 3.389 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(C)c(Cl)c1 10299735 AGKXZXOZIGCYOJ-GOSISDBHSA-N 466.987 3.456 0 40 JGAB COCCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)c1ccc(C(F)(F)F)cn1 11270867 COEZRWXKINPBFK-UHFFFAOYSA-N 487.500 3.187 0 40 JGAB Cc1nc(COc2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)no1 11407509 URRLLJSAEJIEOE-UHFFFAOYSA-N 470.551 3.062 0 40 JGAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc21 12180625 SHTLNILOQJKKFH-UHFFFAOYSA-N 465.597 3.247 0 40 JGAB Cn1ccnc1[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 12506306 ZIYPVBHGCYIDTI-XMMPIXPASA-N 466.607 3.433 0 40 JGAB COC(=O)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)s1 12605408 MQUKAKUSHLTQLV-UHFFFAOYSA-N 474.516 3.359 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 12684290 XDSJMFMZSDARMP-UHFFFAOYSA-N 453.564 3.025 0 40 JGAB COC(=O)CCCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 12756020 IFYVOUUYSFEPIQ-UHFFFAOYSA-N 452.617 3.171 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 12771891 KYHBWBZURQJBRP-MRXNPFEDSA-N 457.490 3.148 0 40 JGAB CCOC(=O)c1cc(Cl)c(OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(Cl)c1 12788448 DEISCKDPIMUZJJ-UHFFFAOYSA-N 475.350 3.438 0 40 JGAB CCN(CC(=O)NCc1cccs1)c1nc(CN2CCOCC2)nc2sc(C)c(C)c12 12905724 UCKBHBAGUNECCS-UHFFFAOYSA-N 459.641 3.345 0 40 JGAB CCc1cccc(N2C[C@@H](C(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3OC)CC2=O)c1 12922352 JWTLJXTZCNTQIF-SFHVURJKSA-N 473.595 3.280 0 40 JGAB C[C@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13005474 QCGRVXDDAGSXKP-ZDUSSCGKSA-N 497.367 3.123 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1 13151106 USHKHIPQNMZONI-QHCPKHFHSA-N 496.589 3.413 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(C)cc1)S(C)(=O)=O 13686212 SXNOIBHREBHDDI-SIKLNZKXSA-N 473.595 3.087 0 40 JGAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)NCCCN1CCOCC1 13955524 QYDRTNZWWGXEOK-AREMUKBSSA-N 460.578 3.250 0 40 JGAB COc1cc(CN2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c(OC)cc1Br 14240909 XFYIJEIMFHPMBT-UHFFFAOYSA-N 497.411 3.175 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(F)cc(F)c3)n2C)S(C)(=O)=O)cc1 15019664 ULIYBVIWMMDGDR-UHFFFAOYSA-N 481.550 3.099 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCc3sccc3[C@@H]1c1ccccc1)C2=O 15034259 MYNJZPWEEPAPKQ-DLQTWLKSSA-N 452.580 3.228 0 40 JGAB O=C1[C@@H](c2ccc(F)cc2)N(c2ccc3c(c2)OCCO3)C(=O)CN1c1ccc2c(c1)OCCO2 15413494 IZHUXIUPNUYGCY-RUZDIDTESA-N 476.460 3.489 0 40 JGAB COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)c1 16472465 XEYDJMQKHCAEQD-UHFFFAOYSA-N 473.595 3.349 0 40 JGAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@H]3CCC(=O)N3C(=O)OCc3ccccc3)cccc12 16681891 VIPWDHOVNDJIIV-OAQYLSRUSA-N 495.557 3.404 0 40 JGAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2c(F)cccc2Cl)c1 16960670 AWEMTCNUPARTKF-UHFFFAOYSA-N 473.917 3.328 0 40 JGAB CCSc1nnc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)s1 19166938 AURKHYZJLXLGKP-GFCCVEGCSA-N 478.625 3.193 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 19592436 WBQSTAIPJKTBOG-AVJFOWIRSA-N 490.537 3.038 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2F)cc1OC 20005337 CORSPDYHHXWJNC-HXUWFJFHSA-N 458.511 3.371 0 40 JGAB CCOC(=O)C1=NO[C@H]2COC3(CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)OC[C@@H]12 20218863 FQVUCPAGJQKIMR-OCCSQVGLSA-N 463.840 3.031 0 40 JGAB CCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC(C)=O)cc12 20437176 SWFNHKJRGNXYSZ-UHFFFAOYSA-N 468.392 3.474 0 40 JGAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1 21011197 ANXCBJPMQXAGII-UHFFFAOYSA-N 472.474 3.282 0 40 JGAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1cc(Br)ccc1O)OCC3 21175986 PYNHQMLWJBPINC-NRFANRHFSA-N 482.334 3.293 0 40 JGAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 22364782 QPCKCKFCNBBVPD-CQSZACIVSA-N 484.559 3.193 0 40 JGAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1 22576009 MOJNHGUDEFORDH-UBXANZILSA-N 465.600 3.304 0 40 JGAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22912978 IVCMVYPAQAJWLC-PMERELPUSA-N 496.611 3.387 0 40 JGAB S=c1n(C[C@@H]2CCCO2)nnn1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22935005 UANLFYAWRPEMFQ-QFIPXVFZSA-N 450.612 3.353 0 40 JGAB Cc1ccc(NCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 24759339 NSMUZTANMYQKGZ-UHFFFAOYSA-N 458.367 3.373 0 40 JGAB CCOC(=O)c1ccc2c(c1)n(CCS(=O)(=O)c1ccc(Br)cc1)c(=O)n2CC 24761773 OQBSQKJCUGTYHG-UHFFFAOYSA-N 481.368 3.236 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CCCN1C(=O)c3ccc(Br)cc3C1=O)OCO2 25127982 GMWWNBFGUFBWPA-UHFFFAOYSA-N 473.279 3.395 0 40 JGAB O=C(OCc1nc(-c2ccc(F)cc2)no1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 25821543 ILHXMITZBGWQRP-AWEZNQCLSA-N 451.501 3.081 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 26690447 KEJXYMQLJYZAFQ-DAMQTCOWSA-N 480.568 3.333 0 40 JGAB CCOC(=O)C1=C(CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)NC(=O)N[C@H]1c1ccco1 27190538 XGQGMMKVSQYSMA-HFZDXXHNSA-N 488.500 3.071 0 40 JGAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 28834339 TWBHAWFAEXCNJB-AREMUKBSSA-N 480.996 3.373 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 32744489 ZEJXOAFIAQBMKA-QGZVFWFLSA-N 459.424 3.074 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3cc(-c4cccs4)n([C@@H]4CCS(=O)(=O)C4)n3)CC2)c1 33325393 CTZRZEXYVQPHJV-LJQANCHMSA-N 470.620 3.242 0 40 JGAB COc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(=O)oc2c1 33361127 PSFPMNCMZZZZOT-UHFFFAOYSA-N 482.480 3.327 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 34735741 FVMBCDCAQMHXPW-UHFFFAOYSA-N 453.568 3.144 0 40 JGAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)CSc2ccncc2)CSC3)cc1 35596868 DBPMGBWOFBVGRD-UHFFFAOYSA-N 469.592 3.081 0 40 JGAB Cc1cc(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)nc2c(C(C)C)cccc12 40037383 MCXCMFZCCKCBGW-UHFFFAOYSA-N 495.649 3.409 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 62279496 IVGKYMIMMVTGID-UHFFFAOYSA-N 495.601 3.388 0 40 JGAB O=C(COc1ccccc1)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1 67896527 MFTYQIXXQZWKRJ-ZEQKJWHPSA-N 464.493 3.304 0 40 JGAB biogenic,in-vitro COc1ccc(CN2CCN(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)cc1 95958425 QZFKOFOMXKMTMO-LJAQVGFWSA-N 484.600 3.460 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3nc4ccccc4s3)CN(C)C(=O)C2)cc1 96113306 ZLQSJKYKSJZZHC-RTBURBONSA-N 494.617 3.368 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 102243570 BJSKQYJUWGNDMH-UHFFFAOYSA-N 470.551 3.050 0 40 JGAB COc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1O 106755963 GPEDDWJXGNWJPT-ZSOIEALJSA-N 455.330 3.212 0 40 JGAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1 107919932 YIAGCVFIDREOFJ-INIZCTEOSA-N 453.568 3.283 0 40 JGAB COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 222594904 XMMAUYLWAABBHP-UHFFFAOYSA-N 452.960 3.421 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222876499 WGBAHBSXIWYPTF-JOCHJYFZSA-N 493.629 3.396 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222969317 XPANMDMAXYFJFR-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB CSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)s1 223440451 KQUNBURHHYFWHW-UHFFFAOYSA-N 496.567 3.004 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223697673 JOZNWFJDUHNHEM-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 224219733 OVNRUXLYFLGSAD-UHFFFAOYSA-N 458.624 3.419 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224624394 YGUBRUZYRMLXOJ-QHCPKHFHSA-N 473.639 3.219 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224657196 OUTHIKJXICOXTE-IBGZPJMESA-N 489.613 3.458 0 40 JGAB CN(c1cccc(C(=O)NCc2cccc(CN3CCOCC3)c2)c1)S(=O)(=O)c1ccccc1 224750465 ZTBVWGOJDCBOGE-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224752657 HDAULDZKKGPDNR-JOCHJYFZSA-N 495.592 3.310 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224860984 CBAWJELPARVMKO-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225413639 KVJVFLKRCBDYCX-LJQANCHMSA-N 483.565 3.184 0 40 JGAB CN([C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O 225779819 YMBCJDLXXJLZHV-HSZRJFAPSA-N 465.575 3.230 0 40 JGAB O=C(c1cccc(Cn2ccnc2)c1)N1CCOC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 257204162 ATHOIZDNUFLAQU-DEOSSOPVSA-N 466.925 3.453 0 40 JGAB CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@@H]4[C@H](C3)[C@@H](c3ccccc3)CN4C(C)=O)ccc21 257232713 GMBJRKGDQCPYCA-DNVJHFABSA-N 476.577 3.279 0 40 JGAB CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)n1 257263024 LOAUPHVISCGRHY-RXVVDRJESA-N 474.989 3.105 0 40 JGAB C[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408613668 XCILFZBNAHIKGG-AIADIJKESA-N 462.015 3.352 0 40 JGAB O=C(NC1CCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408990153 MYZNTAXLPSPJNH-IBGZPJMESA-N 498.386 3.240 0 40 JGAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N([C@@H](C)C(=O)OCC)C1=O 409010538 FMOIZZOARVVRHM-ZRRZQRFHSA-N 486.340 3.379 0 40 JGAB COC(=O)C(=Cc1cc(Cl)c(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(=O)OC 409074460 LXCCZBMITNSBBD-UHFFFAOYSA-N 454.884 3.154 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCC(=O)N1CCCC1 409344968 JTLQHIPHNMSCMS-SMEDBKPVSA-N 490.578 3.465 0 40 JGAB C[C@@H](Cn1cncn1)NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 620195066 DBTMKPDORQIMBE-LBPRGKRZSA-N 454.339 3.204 0 40 JGAB Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2cccc3ccccc23)n(C)c1=O 789691 SXBOCNSPKUDWFY-UHFFFAOYSA-N 456.458 3.156 0 40 JGAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCC[C@H](C)C3)c(=O)[nH]c2cc1OC 912213 WUQILMWXGHLPNV-OYHNWAKOSA-N 452.559 3.468 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCC[C@@H](C)C3)o2)cc1 922242 CEOLVFUMUABGPU-OAHLLOKOSA-N 452.602 3.118 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 1471247 MRRGZXZQJOCTSY-JOCHJYFZSA-N 476.529 3.284 0 40 JGAB biogenic CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2137970 SVQMTLWGUWEXGN-HXUWFJFHSA-N 478.501 3.432 0 40 JGAB biogenic C[C@H](NC(=O)COC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1 2650652 PXXWXTIVZMXJFG-AWEZNQCLSA-N 473.378 3.473 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 4109680 IGLDMBPAKYSVLH-UHFFFAOYSA-N 464.547 3.377 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Cl)c2c(c1)OCCCO2 8706849 ZPMBETQIOUROGO-UHFFFAOYSA-N 459.930 3.049 0 40 JGAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1CCc1ccc(F)cc1 8966007 LMYHRUVLZDRFTE-UHFFFAOYSA-N 451.454 3.253 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c2c[nH]c3ccccc23)cc1 9048484 MTAMHESLSVSESV-CCLHPLFOSA-N 486.528 3.485 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cccc(OC(F)F)c2)NC(=O)N[C@@H]1c1cccs1 9459939 XUPITPXUWHMWCZ-MRXNPFEDSA-N 452.435 3.378 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)Nc3ccc(Cl)cn3)[nH]c(=O)c2c1C 9587822 CXGFKXDIUQXRNT-NSHDSACASA-N 466.972 3.453 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 9609938 HTOZAECMZFEMSF-SANMLTNESA-N 473.485 3.400 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2C[C@@H]2CCCO2)cc1 9640022 ZDKCZDDJILCUPE-SFHVURJKSA-N 480.546 3.439 0 40 JGAB Cn1cnc2c1c(=O)n(CCCSc1nnc(Cc3cccs3)n1C1CCCCC1)c(=O)n2C 9729837 RNRNEYKTABKSDX-UHFFFAOYSA-N 499.666 3.365 0 40 JGAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)c2C)no1 9789314 ZZNDUQYUIGEQTI-QQUYBBDPSA-N 485.610 3.235 0 40 JGAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3cccc(Cl)c3)cc2)CC1 9813821 KOUNAUUJPSSFSB-UHFFFAOYSA-N 451.976 3.072 0 40 JGAB COc1cccc(CNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1 9831270 LWUVRMOJJHPZHM-UHFFFAOYSA-N 467.529 3.350 0 40 JGAB NC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187209 DPSPCSZUHDMJKE-LLVKDONJSA-N 453.929 3.038 0 40 JGAB COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1OC 10276801 FMMXECDYKRLOQA-HHHXNRCGSA-N 475.545 3.325 0 40 JGAB Cc1ccc(-c2cnc(S[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)n2C)cc1 10347758 CTZPMTNESIQYON-LJQANCHMSA-N 484.647 3.409 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)sc2c1CCCCC2 11510435 INIGHTLZFAZAJM-UHFFFAOYSA-N 458.536 3.024 0 40 JGAB O=C(c1ccc(N2CCCCS2(=O)=O)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 12194712 HGUKCTAAOZCECR-UHFFFAOYSA-N 451.951 3.372 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1 12477119 PWUWNYKMMRXRRJ-LJQANCHMSA-N 481.578 3.141 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)c(C)n2n1 12560089 OUAVNYNFNMVBOY-IBGZPJMESA-N 453.547 3.174 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccco1 12777711 QWLKPXDHFTUKHP-GOSISDBHSA-N 473.517 3.118 0 40 JGAB O=C(NCc1ccccc1Cl)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 12891594 JNOYLDRSKATPIE-KWNHSTDBSA-N 461.949 3.462 0 40 JGAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O 12912815 ZOEHJDKPDFUCFO-RTBURBONSA-N 485.606 3.213 0 40 JGAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13038567 HKDALMVSBRYMMR-LBPRGKRZSA-N 461.893 3.091 0 40 JGAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13509250 BTSWJWKCUGAHGW-HSZRJFAPSA-N 478.940 3.017 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1OC 13748958 SROFKAZYTBFRPA-UHFFFAOYSA-N 452.496 3.124 0 40 JGAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 13988166 NJODFJIRVWCJHJ-NQIIRXRSSA-N 486.887 3.082 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 14234804 WMSIWONTZLTXRO-OAHLLOKOSA-N 470.517 3.140 0 40 JGAB CCCCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1[C@H](CC)N(C)C 14239103 KNAQBFIFCKNIBQ-FQEVSTJZSA-N 481.688 3.404 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc2c(c1)OCO2 14485025 PVENYQJJTKVGDU-ZBFHGGJFSA-N 495.395 3.456 0 40 JGAB Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1S(N)(=O)=O 14513980 DQMYPSPCSSGLJI-UHFFFAOYSA-N 469.485 3.152 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019718 ZUEBJVZPQUCZRU-UHFFFAOYSA-N 496.014 3.174 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Br)o2)CC3)ccc1F 15780639 GVSWHSXZDTXGJW-UHFFFAOYSA-N 487.347 3.143 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc1OC 17155833 KYLWAHBOYQNQAG-SFHVURJKSA-N 460.596 3.242 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(Cl)ccc1Cl 20110664 XAZLQIBCJOMSDU-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 20150573 OCHVHNHWMZKXQV-UECWXEIQSA-N 450.491 3.406 0 40 JGAB COc1ccc(C2=NC3(CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)cc1 21042643 FRPKAGPQXSOLJK-UHFFFAOYSA-N 460.456 3.064 0 40 JGAB CCOc1ccccc1N1CCN(Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)CC1 22087450 AKSDUEMEOIJMLF-UHFFFAOYSA-N 471.627 3.027 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1OC 22246600 VYXXLYATOREZSO-JOCHJYFZSA-N 468.575 3.252 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 23111088 XUIIQNNSHOUKBR-HNNXBMFYSA-N 498.967 3.385 0 40 JGAB Cc1ccccc1[C@@H](CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)NC(N)=O 29821028 NLVJGKWEZDIFMS-GEBKJHSDSA-N 470.526 3.086 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)NCc3cccnc3-n3cccn3)c2)c1 31226649 JVXCMPDEMYRAGQ-UHFFFAOYSA-N 473.489 3.172 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 32882828 SDUIYRQZVKDFPL-UWJYYQICSA-N 472.636 3.369 0 40 JGAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C)cc3)nnc12 33292051 KTINQFUQERABEH-QGZVFWFLSA-N 492.605 3.388 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2nc3ccc(-c4ccc(C)c(C)c4)nn3c2=O)cc1Cl 33309437 MRTHKJXSSVYFTG-UHFFFAOYSA-N 467.913 3.484 0 40 JGAB CCCCn1nnc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)n1 33408413 VDYUBMCBATVFNI-UHFFFAOYSA-N 492.197 3.134 0 40 JGAB COC(=O)c1ccc(COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)o1 49543139 XYAHLMPLXIXCRR-UHFFFAOYSA-N 455.463 3.174 0 40 JGAB biogenic COc1ccc(OC)c(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sccc32)c1 57486230 DIEPNFWWUKRMES-UHFFFAOYSA-N 450.516 3.368 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641069 JKNGLKVIEGAITL-QHCPKHFHSA-N 480.544 3.462 0 40 JGAB Cc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1 100442855 XKFZCVNDBSGGSG-XJYXAJQWSA-N 466.578 3.216 0 40 JGAB CCOC(=O)Cn1/c(=N\C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(F)ccc21 101142539 MCOSYPSEAMRTIJ-ZNTNEXAZSA-N 478.567 3.228 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 102562032 AHJDNHYJJDSLBY-AVJFOWIRSA-N 473.916 3.213 0 40 JGAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c1 138725333 IFMPQNPVCZZPLQ-UHFFFAOYSA-N 456.495 3.409 0 40 JGAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 222853883 KLGFRWJUIQFHPN-UHFFFAOYSA-N 493.651 3.085 0 40 JGAB COc1cccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 223487893 SYANHAQGKOVUSN-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224086594 UMEVEIAULMVMKA-SFHVURJKSA-N 480.030 3.296 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 224324674 YHDANJYDSLSOJB-UHFFFAOYSA-N 461.584 3.047 0 40 JGAB COc1cccc2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)oc12 224383812 OZWZLTJKPFMJJJ-UHFFFAOYSA-N 458.536 3.425 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(N4CCCC4=O)cc3)s2)cc1 224872032 IPPRFRBUPUNFCQ-UHFFFAOYSA-N 457.537 3.026 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC 225230821 YMUDDECRTLIVMT-UHFFFAOYSA-N 496.998 3.372 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225470059 AHNHQGSPEHFCMI-GHTZIAJQSA-N 477.602 3.314 0 40 JGAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)CC1 252695347 YROHGOFLPLIONP-LWYYNNOASA-N 483.650 3.464 0 40 JGAB biogenic CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 260925722 GZSRPKTYUVEUEH-YADHBBJMSA-N 487.666 3.444 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1 408661352 MLIYXCMZJZIEAM-RVHYNSKXSA-N 450.491 3.416 0 40 JGAB Cc1sc(-n2cnnn2)c(C(=O)NCC[C@H]2C[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c1C 583652505 BDJYJAYESFEBIK-HOTGVXAUSA-N 479.603 3.103 0 40 JGAB CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCNC(=O)[C@H](C)NC2=O)CC1 643565076 RUKCJUZYECAAMW-FQEVSTJZSA-N 457.615 3.068 0 40 JGAB O=C(NCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584816 UHSIFPJSWWRAHR-UHFFFAOYSA-N 460.582 3.409 0 40 JGAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 665340 YMQQCOKTRABTLQ-GOSISDBHSA-N 455.942 3.011 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(C(F)(F)F)c1 887025 SUJLJRPIAYDXGV-UHFFFAOYSA-N 450.822 3.492 0 40 JGAB CCn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nnc1-c1ccc(NS(C)(=O)=O)cc1 1222251 MHIPIGFMNYIBBX-GASCZTMLSA-N 451.618 3.218 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)s1 6860986 PMPCTSOBQAGTOB-HNNXBMFYSA-N 477.591 3.353 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)CC1 8653918 SQHIYOLMMYPVTR-UHFFFAOYSA-N 462.597 3.091 0 40 JGAB CC(C)c1ccc(OCc2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)n2N)cc1 8735505 BEJKKVWXGOTWDS-UHFFFAOYSA-N 450.568 3.423 0 40 JGAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 9210456 SIMBBSRCMPWFKJ-KBPBESRZSA-N 470.624 3.308 0 40 JGAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9314843 NGNSLSIFAZEGPV-HXUWFJFHSA-N 455.536 3.430 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 9562141 YRCDDVYVFJGEST-XIKOKIGWSA-N 455.296 3.039 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(OC)c1 9665799 FAUWAAMPAWMZLP-UHFFFAOYSA-N 466.467 3.121 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccco2)cc1 9728557 SSGXBUBHNWVBCJ-IBGZPJMESA-N 454.552 3.065 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NC[C@@H]3CCCO3)nc2c1 9915514 PJYDLPMPFRFYHI-AWEZNQCLSA-N 477.564 3.025 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9915528 MRANNKZYWXLWAB-UHFFFAOYSA-N 458.521 3.271 0 40 JGAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccc(Cl)c(C)c2)c1 9933650 ADPMIEYSCKDAEE-UHFFFAOYSA-N 459.930 3.121 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 10026848 IQHFATDPQGFHNC-IBGZPJMESA-N 475.640 3.116 0 40 JGAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 10454827 KJPQXTDVLAJCFL-GOSISDBHSA-N 482.558 3.117 0 40 JGAB COc1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1OC 12384240 YNKGDJWIHICHTQ-OZAHESQGSA-N 464.555 3.427 0 40 JGAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 12490621 UTXGLAFUESXTFB-HSZRJFAPSA-N 478.549 3.492 0 40 JGAB CC(C)(CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1)N1CCOCC1 12532545 DQEMJDAPVKTLDU-UHFFFAOYSA-N 483.993 3.049 0 40 JGAB CCOc1ccccc1N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1 12770236 XYBOGKFQOBLGCZ-UHFFFAOYSA-N 453.402 3.444 0 40 JGAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCCN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1 12862927 GIAKHZAFZYSZOT-INIZCTEOSA-N 489.557 3.382 0 40 JGAB COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(CCc5c[nH]c6ccccc56)C(=O)[C@H]24)O3)cc1OC 12894671 SGBJQGXWTBXYQF-VHENIMGFSA-N 473.529 3.148 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1 12925981 XIGTUHLMDGBCGR-UHFFFAOYSA-N 451.548 3.239 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12991125 FJMYUNVGFNILNG-FBGMGBLJSA-N 489.041 3.075 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4cccc(Br)c4)CC3)n2)cc1 13016386 ICDGMLGFEPYTOH-UHFFFAOYSA-N 487.354 3.231 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2)C1 13075312 NZIFNXUWNUFENP-IRXDYDNUSA-N 461.559 3.203 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506330 AGEJJWNZUWIUKO-QFIPXVFZSA-N 463.563 3.101 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)CC2)c(F)c1 14705851 IIBSWNVGEZSCHP-QFIPXVFZSA-N 484.524 3.092 0 40 JGAB O=C(Cc1csc(-c2ccccc2)n1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 15969568 VKHLQLWOPGHDIG-UHFFFAOYSA-N 458.561 3.117 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccc(Cl)cc1 16678337 OXBONFJZGRZNKO-UHFFFAOYSA-N 450.004 3.316 0 40 JGAB O=C1/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc2N1Cc1ccc(Cl)cc1 16733001 QCHWAMACZNZGLH-XDOYNYLZSA-N 498.951 3.296 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)cc2c1 19822897 SNDZAZNWAKMWLK-UHFFFAOYSA-N 468.623 3.283 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccc(F)cc2)CC1 19860879 GHYYITLBKNIHGI-IBGZPJMESA-N 480.005 3.370 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1OC 20017434 WENYZIHKSPTXTO-INIZCTEOSA-N 482.986 3.083 0 40 JGAB CC(C)CN1CCO[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 22693568 WWGUDGZKLCMOJV-SIKLNZKXSA-N 468.623 3.044 0 40 JGAB Cc1cccc2cc(CN(CCN3CCOCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 22928417 UMZLROHVQDEQLD-HSZRJFAPSA-N 481.645 3.110 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COn2nnc3ccccc32)cc1OC 23714888 NREJIZJSCYHHMY-LJQANCHMSA-N 463.519 3.317 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 28705893 LENKPGVGQAEXOJ-VLOXRPPESA-N 496.610 3.234 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)N4CCCC4)c3)CC2)cc1 29265185 LPAXOXBRLBRWCC-UHFFFAOYSA-N 455.580 3.270 0 40 JGAB O=C(NCCSCc1ccco1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30859992 BYVBVZSHCPTSRD-HXUWFJFHSA-N 450.626 3.304 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31810719 FWAPLQMGLBOHOU-XMMPIXPASA-N 464.497 3.269 0 40 JGAB COc1cc(CN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C2CC2)ccc1OC(F)F 32772483 VFPJPLDGEBYFRI-UHFFFAOYSA-N 466.506 3.424 0 40 JGAB O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccc(F)cc2)CC1 33325386 LBKLHXDFHUBQDL-SFHVURJKSA-N 474.583 3.073 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 35363851 DGTRJJFOMZCNTP-PBQROFAYSA-N 479.920 3.005 0 40 JGAB biogenic Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)c1 35973901 XWDPRAZJQGNKJP-UHFFFAOYSA-N 455.502 3.267 0 40 JGAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2)c1C 36626590 FZXWEVUNNDIRPY-UHFFFAOYSA-N 457.508 3.435 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F 39996295 NWQIZGNWKHMNNR-GGBWFBEOSA-N 472.557 3.183 0 40 JGAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(CCCCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O 100930333 BEIAENSLZTZUMP-FQRUVTKNSA-N 455.599 3.124 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)o1 107554527 ZBQGITLYOZGHFN-NDENLUEZSA-N 476.441 3.436 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222529536 SIWACOBVHSVQDJ-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223496857 LJWWKAAMXHAMEW-XMMPIXPASA-N 481.618 3.056 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223587890 RMPLFSSNPHYWRM-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1Br 224281192 NAENKIBAQKAPAG-UHFFFAOYSA-N 453.358 3.042 0 40 JGAB COc1ccc(-c2cnc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)c(OC)c1 224871385 RGALXGVXWNMRDC-UHFFFAOYSA-N 479.533 3.365 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224875501 BRLNLXQVZVCHIH-ZDUSSCGKSA-N 453.511 3.286 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1OC 224887992 MQNACIDSDVNMMI-LBPRGKRZSA-N 462.446 3.396 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225104850 DFDXQPVLRTVQGS-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB C[C@H](OC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 245284641 SSCGIBCSMFJKJK-CYZMBNFOSA-N 458.820 3.180 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c1 260764601 KTBZQETXWYXYCZ-CVEARBPZSA-N 450.557 3.053 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)c1 408610673 VFNROQZHAHULOM-UHFFFAOYSA-N 452.532 3.460 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)c(OC)c1 408661138 OHDMPJXNYPCDEQ-OALUTQOASA-N 466.490 3.179 0 40 JGAB Cc1cccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408662742 PHSYRWJQINMDIT-ATEVHTGXSA-N 480.520 3.369 0 40 JGAB Cc1c(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)nc2ccccn12 1565555721 GBJRFYYPFVMCDE-QDPGVEIFSA-N 481.556 3.075 0 40 JGAB CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)nc21 877562 GOSDBATYDPOEMD-UHFFFAOYSA-N 463.519 3.476 0 40 JGAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)nc1C 2665222 PVPKPBFSTQKHGB-UHFFFAOYSA-N 484.603 3.417 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2c(F)c(F)c(F)cc2s1 3362854 NQQSVMQXBUNFNX-UHFFFAOYSA-N 471.482 3.295 0 40 JGAB CC(C)Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1F 3457623 ZRJKWDWDPMKUAX-UHFFFAOYSA-N 463.560 3.118 0 40 JGAB CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 6198405 DVIUYZBFRNYGSH-UHFFFAOYSA-N 461.632 3.040 0 40 JGAB CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1 6600892 KHWUTJIZMXYTPP-UHFFFAOYSA-N 462.554 3.139 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 8994816 MXELPMLIHMAEGA-UHFFFAOYSA-N 483.594 3.049 0 40 JGAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 9244888 HVTHNNRURVVJEO-UHFFFAOYSA-N 493.335 3.316 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 9284950 NUNIVZMIISHTER-YLJYHZDGSA-N 464.543 3.396 0 40 JGAB COc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)cc1 9394447 BLTSOCQXOPCQOP-FQEVSTJZSA-N 467.591 3.467 0 40 JGAB CCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435348 JSDZXTACVFWRRC-UHFFFAOYSA-N 463.962 3.399 0 40 JGAB CC(C)CN(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9440745 IPAOFAKYMAVYIK-SFHVURJKSA-N 474.608 3.291 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)CC1 9544993 QTNJUQGIFBWRFR-OAQYLSRUSA-N 452.507 3.464 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9549713 KQDSAQURZFDLAQ-UHFFFAOYSA-N 464.543 3.435 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9614361 MWKYXGMKTTVLCG-UHFFFAOYSA-N 497.548 3.029 0 40 JGAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2C(=O)OC)C1 9639031 RRVQQRKVOBYJND-UHFFFAOYSA-N 478.523 3.327 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1 9715776 UXFCGFNNHSLOGO-FMIVXFBMSA-N 473.938 3.334 0 40 JGAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)nnc1-c1ccco1 9780698 KCJZJANPFBNDKP-UHFFFAOYSA-N 475.596 3.371 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9783276 UEKIOBYNNQRCHN-UHFFFAOYSA-N 496.980 3.279 0 40 JGAB O=C1C[C@@H](NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2F)CN1c1ccc2c(c1)OCCO2 12361892 OKLCJYPXMUXODS-NSYGIPOTSA-N 476.508 3.319 0 40 JGAB CCOc1ccc(-n2ccn3c(C[C@@H](C)CC(=O)Nc4ccc(OC)cc4)nnc3c2=O)cc1 12415495 JFEYWHQRLGFAJT-QGZVFWFLSA-N 461.522 3.495 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12527583 IHESCOZGWDHRFX-ZDUSSCGKSA-N 452.561 3.250 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 12556361 SFZLHAMLCVRJLB-JOCHJYFZSA-N 451.523 3.082 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12801096 QXIFNERXFPUEQJ-OAHLLOKOSA-N 455.363 3.078 0 40 JGAB C[C@]12C(=O)N(CCCO)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 12877849 ADQPPVVSKBIWQR-KOSHJBKYSA-N 482.378 3.344 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)NC[C@@H](OC(=O)c2ccccc2OCC(=O)N(C)C)c2ccccc2)cc1 13015799 RMZCHZMGGQMREN-XMMPIXPASA-N 496.585 3.339 0 40 JGAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@@H]3COc4ccccc4O3)C2=O)cc1C 13128390 CQUZSYGIZATYQB-DFHRPNOPSA-N 485.540 3.055 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502861 MSULIYBIZGHOKY-QFIPXVFZSA-N 487.553 3.215 0 40 JGAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 14671307 LQOYTNOCFZTDQR-UHFFFAOYSA-N 481.528 3.120 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(Cl)c(OC)c(OC)c1)n2CCC 14818619 XGMUVNOAYBOQEZ-UHFFFAOYSA-N 478.933 3.124 0 40 JGAB Cc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c(Br)c1 15737837 IXGYILRIZCIKMQ-UHFFFAOYSA-N 469.357 3.226 0 40 JGAB COc1ccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 18003556 IVOWBZNXLVKKLT-UHFFFAOYSA-N 488.382 3.407 0 40 JGAB Cc1ccccc1N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C 19941152 KXKZGEWVWSQSDO-UAIZEJDJSA-N 475.586 3.158 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 20237154 HRPHTOCGCZXHJT-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698141 NSWIKZCCVXBPSM-DEOSSOPVSA-N 481.549 3.376 0 40 JGAB CCOc1ccccc1CNC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1 23126469 IGYFYVHIZFIVHP-UHFFFAOYSA-N 489.528 3.084 0 40 JGAB COc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 28066956 GBJAZLFAJWUCNV-IBGZPJMESA-N 451.633 3.110 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1Cl 30872315 WDOBKMSFPQTGKD-UHFFFAOYSA-N 482.942 3.430 0 40 JGAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2cc3nc(N(C)C)n(-c4ccccc4)c3s2)CC1 31072061 GUPQIUYWRQDHCL-UHFFFAOYSA-N 499.593 3.047 0 40 JGAB COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1CCC2 35897724 WGCDKXGXYOAFJF-OHQAAIJDSA-N 456.520 3.314 0 40 JGAB Cc1ccc(-n2ccn3c(S[C@H](C)C(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1C 46047500 BAZIZFOLMQRGMR-MRXNPFEDSA-N 477.546 3.388 0 40 JGAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1 58172398 LPGDTAZZTJIVFH-UHFFFAOYSA-N 472.589 3.428 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205103 DJXXSEITBMFTJB-JOCHJYFZSA-N 454.958 3.333 0 40 JGAB C[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Br)cc4)c(=O)c3s2)C1 67226202 CJRLAZPJMGVIBW-LBPRGKRZSA-N 462.373 3.491 0 40 JGAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3ccccc3Cl)NC(=O)N2)CC1 67689629 MIQPGJOTZMWESA-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB CC(=O)Nc1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117104 CMHMIJPDFLESCN-OAQYLSRUSA-N 458.511 3.419 0 40 JGAB CCCOc1ccc(OCC(=O)NC2CCN(C(=O)c3ccc(OC)cc3OC)CC2)cc1 95349967 BCLIETOMUPFCJB-UHFFFAOYSA-N 456.539 3.292 0 40 JGAB CNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 95547447 FNRVBPOMXRTKIQ-GDNBJRDFSA-N 459.458 3.063 0 40 JGAB COCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 101469217 SFTKJMGIXGNLRM-YUMYIRISSA-N 450.922 3.445 0 40 JGAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 106680751 MFPZCHAGYAHMCL-STZFKDTASA-N 468.531 3.169 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222440157 HYHFXKBGYXMCLC-QFIPXVFZSA-N 495.592 3.371 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222668232 UPOUVRSKCCCREV-FQEVSTJZSA-N 473.639 3.419 0 40 JGAB Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223151928 YRWGGKZPYOYYHU-DHIUTWEWSA-N 451.571 3.316 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223550082 KFFDKGXRUGMRQZ-FQEVSTJZSA-N 463.578 3.439 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223863427 TWFMMBXPFXRLOS-LAUBAEHRSA-N 466.625 3.129 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1I 223982178 MBSACDLWOBHQBF-UHFFFAOYSA-N 467.712 3.311 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1 224517143 GHLMCSZGMOHFPB-NRFANRHFSA-N 487.622 3.397 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224567692 VWGOBSOLRDRLAF-QHCPKHFHSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224662688 XZQJJGJQNAXKLR-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225124166 ZEUNJYCMVACZHB-UXHICEINSA-N 499.633 3.252 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225448821 MNMDPIUTJZKSDF-DEOSSOPVSA-N 487.666 3.463 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225468290 OEKZBLUKKGTBFL-SIKLNZKXSA-N 459.612 3.175 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225542150 SQQFVBOUJPVZKD-INIZCTEOSA-N 483.993 3.187 0 40 JGAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 225992427 OIJWCADGIYGXFI-UHFFFAOYSA-N 496.681 3.338 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1 248122667 SMELYNXPSTVKQP-ROHNOIKCSA-N 475.508 3.470 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)CCN2C)c1 257212407 CDGUBLQRPRVHDW-QFIPXVFZSA-N 463.607 3.021 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCOCC2)C1)N1CCCCC1 257236258 HBJJYTVMCGEEBL-RUZDIDTESA-N 478.033 3.062 0 40 JGAB COc1ccc(Oc2cncc(C3CCN(Cc4ccnc(N5CCOCC5)n4)CC3)n2)cc1 257293780 QRDYXEUQTVVPNJ-UHFFFAOYSA-N 462.554 3.284 0 40 JGAB CC(C)CCN1CC2(CCN(Cc3nccs3)CC2)COc2ncccc2S1(=O)=O 306142654 XFPVOBOATVWPMK-UHFFFAOYSA-N 450.630 3.250 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccccc1 408624947 USLQBUWETCSBOC-UHFFFAOYSA-N 487.965 3.277 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)s1 408691433 ZVMUPPNBSAKAGB-UHFFFAOYSA-N 461.725 3.163 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1 409131267 MXVXHMXSWWRHAZ-UHFFFAOYSA-N 451.508 3.430 0 40 JGAB COc1cc(CN(C)C[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCC(C)CC1 585272747 MOIXZBRRXDVRLA-HHHXNRCGSA-N 483.657 3.059 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCn1cc(C)cn1 585274947 SAYAXCYKIDIOJV-SANMLTNESA-N 485.556 3.061 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C 687494 VNWBCOJESSNMJK-UHFFFAOYSA-N 469.567 3.056 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 1325766 UIWFEKVORZUIIM-QGZVFWFLSA-N 474.590 3.376 0 40 JGAB O=S(=O)(c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)N1CCOCC1 1328931 WAMVSFAZUCICOQ-UHFFFAOYSA-N 455.502 3.053 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3cccc(NC(=O)C(F)(F)F)c3)s2)cc1 3117526 RBMBZZVNFUIHHW-UHFFFAOYSA-N 499.496 3.078 0 40 JGAB COc1ccc(-n2c(=O)[nH]c(=O)c3c(N)c(C(=O)c4ccc(Br)cc4)sc32)cc1 3254274 BSQMNWURSDCPEU-UHFFFAOYSA-N 472.320 3.325 0 40 JGAB O=C(NC1CCCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 3447595 HWFJIWAUHNVTOR-NRFANRHFSA-N 458.580 3.186 0 40 JGAB CCOC(=O)CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C 4015584 KCIGGBZZQKATKS-NRFANRHFSA-N 456.539 3.381 0 40 JGAB COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccc(Cl)cc4)ccc3c2=O)c(OC)c1 4792921 CDJDOODVEZTAES-UHFFFAOYSA-N 479.920 3.322 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCC2)cc1 6239835 YCSIUMUVVIJRPQ-HSZRJFAPSA-N 460.538 3.155 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCCCC1)OCCO3 6445510 CGUXPMSKFNAJOT-HSZRJFAPSA-N 476.512 3.049 0 40 JGAB C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 8596244 WJHHYTMNZVJPAI-ZDUSSCGKSA-N 450.370 3.021 0 40 JGAB COc1cccc(NC(=O)[C@H](Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)c1 8756425 ARQIIYLQWHGCTM-XMMPIXPASA-N 482.558 3.475 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 8767339 LFJDZWPEFAZLSA-QHCPKHFHSA-N 492.649 3.383 0 40 JGAB COc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21 9130551 XBKQCGLUUCXADP-UHFFFAOYSA-N 496.520 3.040 0 40 JGAB Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)c(C)c1 9171853 YGEAEJNUKIWJMJ-KRWDZBQOSA-N 490.647 3.487 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1 9313923 AZEWQZVCGYRVON-OUKQBFOZSA-N 482.581 3.483 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 9353534 WDYFXRDLHKTIPV-QGZVFWFLSA-N 471.529 3.451 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1OC 9383978 AUUHUAJQOYIOPK-UHFFFAOYSA-N 472.523 3.181 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(OC)c21 9393189 DUZIBAYHBJHPJN-JZLCZTKTSA-N 489.619 3.270 0 40 JGAB C[C@H]1CSC(N(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccc(Cl)cc2)=N1 9500187 OQJIWHHDEAYQNL-HNNXBMFYSA-N 480.011 3.499 0 40 JGAB Cc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)c1 9517824 PHDOPJVNTRUWJS-UHFFFAOYSA-N 456.550 3.075 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)n(-c2ccccc2)n1 9643457 DMBUOULTVFVWDJ-UHFFFAOYSA-N 489.605 3.388 0 40 JGAB CCN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 9672115 QHLSXYCFWVZJDM-SFHVURJKSA-N 480.533 3.054 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2)cc1 9973984 WTQUNRQYDMZSPM-GOTSBHOMSA-N 475.497 3.455 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11673344 WFRFWHNJRCJMCA-UHFFFAOYSA-N 470.526 3.243 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C1=O 12533973 DPKMGSLGJJTXIQ-RUZDIDTESA-N 490.589 3.211 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3 12642480 FKKFEPRGHABRKM-VVIUBNQASA-N 483.565 3.091 0 40 JGAB O=C(Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12809602 ITQBEIBWBZFYIV-SFHVURJKSA-N 479.480 3.476 0 40 JGAB CC(C)(C)C(=O)COC(=O)c1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 12993825 GWJGVXZMPFSSLE-UHFFFAOYSA-N 458.898 3.476 0 40 JGAB O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 13120628 QSIIPWJCRKIBSL-UHFFFAOYSA-N 497.642 3.398 0 40 JGAB CCOC(=O)C1CCC(CNC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)CC1 13364868 QYLOJKYPHOIAPF-UHFFFAOYSA-N 471.602 3.358 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(C(C)C)cc2)no1 13505858 PIEYSERTBHTYLI-FQEVSTJZSA-N 456.543 3.154 0 40 JGAB Cc1nc(COc2ccc(C(=O)OCC(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)cc2)no1 14903140 FQMAGRITKGBBSH-DEOSSOPVSA-N 481.505 3.399 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc1OC 15783893 HNMVRIYTBHZIKQ-UHFFFAOYSA-N 458.565 3.304 0 40 JGAB O=C(c1ccco1)N1CCC[C@@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1 15907243 XZUKQBJDXAMHFE-GFCCVEGCSA-N 473.320 3.483 0 40 JGAB CCOc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1S(=O)(=O)N1CCCC1 16064344 XQIVPMPLVBSRAS-ACCUITESSA-N 481.578 3.162 0 40 JGAB COc1ccc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1S(=O)(=O)NC1CC1 18040501 MCJWYZSULHUDIS-UHFFFAOYSA-N 486.377 3.153 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1 20193894 SIVVCAJLGZGILW-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 20462317 YFSMFFJQZVPXJL-UHFFFAOYSA-N 486.984 3.221 0 40 JGAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 20610854 FITFJYXJRDHVFM-RMEOXMKMSA-N 494.632 3.365 0 40 JGAB biogenic CS(=O)(=O)NCCc1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)s1 21762137 TZSHJMCEZKVZIR-UHFFFAOYSA-N 499.460 3.082 0 40 JGAB COc1ccccc1CNC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233731 QMYKVYLIEJMBIW-UHFFFAOYSA-N 472.538 3.496 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)c1 22540113 OANWIWPBZNAHSH-DOTOQJQBSA-N 450.532 3.121 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCC1 22639955 BRRBQGYMFYQPEM-UHFFFAOYSA-N 452.374 3.356 0 40 JGAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 22851703 LBVWTFNIQXHVIC-HSZRJFAPSA-N 483.565 3.396 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 23538073 LNHFRYTXVMFSKR-UHFFFAOYSA-N 499.677 3.392 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccc(Br)cc2F)CC1 25572012 CFVOFGPKOIXOBK-UHFFFAOYSA-N 485.375 3.256 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2ncnc3ccsc23)sc(C(=O)NC)c1C 26956238 SMLVHRVNHGWRAW-UHFFFAOYSA-N 450.567 3.328 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 30498403 XAFVDZWQLUQOPL-UHFFFAOYSA-N 468.501 3.128 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)c1 32127492 JAMWHKLHRKCPNS-UHFFFAOYSA-N 458.565 3.277 0 40 JGAB COc1cc([C@H]2SCC(=O)N2c2ccc(C)cc2)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 32594605 QYMUNIXFJOAJAL-LAUBAEHRSA-N 472.544 3.429 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2C)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640339 KSEQBTFXXSAIPS-SJLPKXTDSA-N 480.011 3.371 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)n3nc(CC)sc3n2)[C@@H]1c1ccc(OC)cc1 32776225 DQYQMFHOHVYUKN-AVRDEDQJSA-N 484.578 3.155 0 40 JGAB COc1cccc2cc(C(=O)N3CCN(Cc4nc(-c5ccc(C)cc5)no4)CC3)c(=O)oc12 32891436 HOXGAVSYBBGVFJ-UHFFFAOYSA-N 460.490 3.118 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(C)c1 33047630 KJLVYDJJEXRRCC-UHFFFAOYSA-N 487.441 3.070 0 40 JGAB C=CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1[N+](=O)[O-] 35147725 AIHYYWOENLHISM-ZSOIEALJSA-N 461.814 3.286 0 40 JGAB O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2[nH]c3c(c2c1)CCCC3 35714457 OHQHLDAIDPJCFS-UHFFFAOYSA-N 454.548 3.425 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O 38487389 FVCSCINLWRZAOL-UHFFFAOYSA-N 490.907 3.280 0 40 JGAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)NCc3ccc(OC)cc3)ccc2F)cc1 40158843 ANQGJFUHFNENPD-UHFFFAOYSA-N 458.511 3.251 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccccn2)cn3C2CC2)CC1 51364293 DFOMQKSYVMRHSG-UHFFFAOYSA-N 450.514 3.369 0 40 JGAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 56896430 XLDRZXPTUCQBBH-QHCPKHFHSA-N 458.534 3.202 0 40 JGAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(F)ccc5F)nc34)n2)cc1 57503640 ILHSOEVTDQEEJF-UHFFFAOYSA-N 462.416 3.438 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)cc1C 67218010 IGOMIPIXEQVLLU-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB 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CCOC(=O)c1sc2nc([C@H](C)OC(=O)[C@@H]3CC(=O)N(c4ccccc4OC)C3)[nH]c(=O)c2c1C 71794578 MPWYWZPYFUXWDL-UONOGXRCSA-N 499.545 3.136 0 40 JGAB O=C(COc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 89851217 SNSNPHSWVWXBDQ-UHFFFAOYSA-N 454.523 3.405 0 40 JGAB COc1ccc(F)cc1CN1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 96437996 JFLQYSUVNISRQK-QFIPXVFZSA-N 469.557 3.087 0 40 JGAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 102643842 RSWKCINEDZSCDZ-PLQXJYEYSA-N 472.589 3.289 0 40 JGAB COC(=O)c1cn(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc12 222609298 UUETVLMZDVGDHI-INIZCTEOSA-N 456.520 3.178 0 40 JGAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccccc2C)no1)S(C)(=O)=O 222614696 YAAQMJKCSIXUOD-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1Cl 222740289 CAYPNSBVQACPPD-UHFFFAOYSA-N 487.965 3.495 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1 223340659 UEFSJVVYFSPBOH-ZDUSSCGKSA-N 460.474 3.366 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)O)c1 223699078 LWVLJHDVCONFIE-LEWJYISDSA-N 450.520 3.106 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCCC1 223850575 NVNXERVCZKGDPT-QGZVFWFLSA-N 494.635 3.154 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 224077960 FBVCUDDDIZGSTB-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224385704 HZISBKUNWZPTER-JOCHJYFZSA-N 477.602 3.315 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1CCc1ccccc1 224468274 HQMQNSXAJYXIEZ-UHFFFAOYSA-N 494.613 3.302 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)c(OC)c1 224711150 IJYSSDHVHRVZAY-UHFFFAOYSA-N 464.584 3.062 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(OC(C)C)cc1)S(C)(=O)=O 224906311 STXHPGIXXYANDE-UHFFFAOYSA-N 464.584 3.224 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 225863731 BUZWIWYSSNSREV-UHFFFAOYSA-N 466.003 3.213 0 40 JGAB Cn1c(SCC(=O)O)nnc1-c1cc(Br)cc(I)c1 228925985 JKRLPECKUQXWLX-UHFFFAOYSA-N 454.087 3.026 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4[C@@H]3C2=O)cc1 248122664 SMELYNXPSTVKQP-QORCZRPOSA-N 475.508 3.470 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1Cl 260892730 FEWVOERYUBPTRI-QGZVFWFLSA-N 480.030 3.415 0 40 JGAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408560350 YVZAFGFIAUJUFE-UHFFFAOYSA-N 452.960 3.218 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 408658781 IWGHVNBKYJHJCX-MIXHGWOXSA-N 472.541 3.204 0 40 JGAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc1 408781546 UHLRQCRIKZPDPH-POYKEPLOSA-N 487.006 3.409 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2OC)cc1 409056747 IDZDBORZXJNAHT-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409065797 NIZUMWJADWVSOC-BXUJETTOSA-N 470.503 3.311 0 40 JGAB CCOc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O 409100423 NFGXDXBPLMUIBD-CXUHLZMHSA-N 474.311 3.393 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OC(C)C 409144701 GDNNURWZPZBGOK-GZTJUZNOSA-N 468.959 3.421 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3CCN(C)CC3)CCO2)C1=O 643555592 CAYZQUNGJXRCKU-NDEPHWFRSA-N 485.669 3.360 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN3CCCC3)CCO2)C1=O 643556564 NAAAFYLIEIPXNK-HHHXNRCGSA-N 471.642 3.114 0 40 JGAB COCC12CCCCN(C(=O)CCn3ccnc3)CCOc3ccccc3C(=O)N(CC1)CC2 643579189 VXYCRTDSSANFQK-UHFFFAOYSA-N 468.598 3.234 0 40 JGAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCc2ccnn2C)Cc2ccccc21 643579564 GKFBYTXWVXADTO-UHFFFAOYSA-N 488.636 3.425 0 40 JGAB COCCN1CCCCCCN(C(=O)c2cn(C)nn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584069 KTSPCTRBWUOQNF-NRFANRHFSA-N 485.629 3.414 0 40 JGAB Cn1nc2c(c1C(=O)NC[C@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F)CSCC2 1147952590 JVPDISDREPBLJY-INIZCTEOSA-N 453.408 3.408 0 40 JGAB Cc1ccc(CN2CCC3(CC2)[C@H](C(=O)NC2COC2)c2ccccc2C(=O)N3C(C)C)o1 1549166749 HOTKFRQGEKQSLJ-QHCPKHFHSA-N 451.567 3.086 0 40 JGAB C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889003322 XFIUNRVUFRRWGB-GKLKDCLFSA-N 477.686 3.223 0 40 JGAB COc1ccc2c(c1)OCCN(Cc1cnn(C)c1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985350 GZBHKDMASOAHRQ-DHIUTWEWSA-N 456.587 3.113 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccccc3C)n2)cc1OC 903695 LTQJWRISLXTKPN-UHFFFAOYSA-N 492.580 3.148 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)CCc5ccccc5)C4)nc32)cc1 1334242 LTEPBTJOLSRLDY-NRFANRHFSA-N 456.550 3.210 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N[C@H](Cc1ccccc1)C(=O)O 3291079 FXJQYMWTWNHYOT-JOCHJYFZSA-N 473.554 3.349 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 6442269 NHFVWKHHAYKUFR-OAQYLSRUSA-N 492.605 3.365 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccccc3)nn2)CC1 8254130 MDPFLDXRKMNHIR-VXNXHJTFSA-N 486.620 3.013 0 40 JGAB biogenic,in-vitro CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2cc(S(N)(=O)=O)ccc21 8778794 SZXDBJHSKVEUQG-UHFFFAOYSA-N 473.624 3.425 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1 8880701 OTNXWEZVKZLGKO-YADHBBJMSA-N 476.533 3.012 0 40 JGAB CN(c1ccc(OCC(=O)NC2=NCCS2)cc1)S(=O)(=O)c1ccc2ccccc2c1 8895094 YUEVFOULCOLTLN-UHFFFAOYSA-N 455.561 3.263 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 8966190 ZXEPGTPUKZKHTI-UHFFFAOYSA-N 485.540 3.084 0 40 JGAB CC(C)CCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O 9090172 PMVUZFUMRLDTSC-YIXXDRMTSA-N 460.578 3.439 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)CC2=O)cc1 9223272 QCAQXOIGCSZJMY-LJQANCHMSA-N 455.580 3.197 0 40 JGAB O=C(CSc1nnc(-c2ccco2)o1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 9284071 UYHSBQMTIYBCAN-GDNBJRDFSA-N 474.495 3.414 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc2c1 9335257 DSZWWYQDCUCBMR-GJZGRUSLSA-N 491.591 3.365 0 40 JGAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)[C@@H]2CCC(=O)N2)cc1 9402814 XOUYFUQKZSEUQZ-LADGPHEKSA-N 471.513 3.348 0 40 JGAB CC1(C)Cc2sc3c(=O)n(CCc4ccccc4)c(=O)n(CCN4CCCC4)c3c2CO1 9435567 PCBRRAQWUGFUMC-UHFFFAOYSA-N 453.608 3.415 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c1 9562247 YTLABUXFNGEWEH-UHFFFAOYSA-N 491.953 3.008 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1ccc(F)cc1 9634882 OAFNNKOKGJBPGW-UHFFFAOYSA-N 461.559 3.479 0 40 JGAB CCCCC[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9640173 BNTNETZEAPEUDU-IBGZPJMESA-N 451.633 3.396 0 40 JGAB CCN(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 9662826 CRMNRJNCWVFLDL-IBGZPJMESA-N 462.641 3.443 0 40 JGAB COCCCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccc(Cl)cc1 9703458 URUJDJLNDXPAIA-UHFFFAOYSA-N 451.980 3.496 0 40 JGAB C[C@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)OCCO2 9728050 VHTHKCCHLLBADR-SFHVURJKSA-N 471.513 3.131 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(C2CC2)nn1-c1ccccc1 9817371 DFEXEUILOZEZIC-UHFFFAOYSA-N 452.536 3.023 0 40 JGAB CSCC[C@H](C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)c2ccccc2C1=O 9864412 MFSOQSBQJAOXFH-CKJXQJPGSA-N 466.559 3.314 0 40 JGAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccccc1 9878362 MOBAKRAULJYINX-UHFFFAOYSA-N 453.459 3.146 0 40 JGAB CCn1c(Cn2nc(-c3ccc(F)cc3)oc2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 10423188 DHWPFMZATAACFS-UHFFFAOYSA-N 485.541 3.235 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(Br)c(C)c2)c1 10916888 IVPIWZRLXHXREH-UHFFFAOYSA-N 482.400 3.157 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCOC3CCCCC3)CC2)cc1 11355675 CJADFOFRVCVRNH-UHFFFAOYSA-N 480.627 3.120 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 12863415 MIVVFUIUALTCNY-KRWDZBQOSA-N 450.514 3.475 0 40 JGAB C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12929134 PDMXBGKFNHXLNS-MRXNPFEDSA-N 479.549 3.110 0 40 JGAB O=C(NC1CCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12985466 VRXFMPXRTABCPV-UHFFFAOYSA-N 450.786 3.061 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12997080 XKDNYDIADVUDFB-UHFFFAOYSA-N 472.998 3.483 0 40 JGAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1 13029692 CEZBZAWGYVVPGD-ATIYNZHBSA-N 491.592 3.248 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O 13495697 ULQMLUQTISSOEU-JOCHJYFZSA-N 494.552 3.223 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nc(C)cs1 13629561 DIAKWRLKJIMKDM-GMBSWORKSA-N 496.630 3.161 0 40 JGAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2)C(=O)NC(N)=O 15228667 VWTWYHLHACBMII-LERPTODRSA-N 459.458 3.191 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 16038399 JGCJTZYXXRWQMW-ZFFYZDHPSA-N 495.491 3.185 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCCc3ccc(F)cc3)cs2)cc1 16848554 ZGQKZYGTJOMJQW-UHFFFAOYSA-N 463.556 3.383 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccco3)c12 16992772 NPGCWSPKNCPZCS-QGZVFWFLSA-N 468.510 3.428 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)N(C)C)c1 18016972 AKNQNHMBNUQWDN-RUZDIDTESA-N 479.602 3.479 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 19937823 CUXHYDLZPIIMEZ-UHFFFAOYSA-N 454.548 3.258 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)c1 20008201 ORDRQNKFVXIJOK-JOCHJYFZSA-N 455.511 3.312 0 40 JGAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008595 AEDNOEQJWPLIRJ-DEOSSOPVSA-N 482.602 3.261 0 40 JGAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1OC 20044048 RGXZXVHDGHQQIT-UHFFFAOYSA-N 462.568 3.063 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1cccc(Cl)c1Cl 20046789 FJXXYQYICVDULH-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1I 20112713 XNYPDEZCOTTWHI-UHFFFAOYSA-N 483.331 3.272 0 40 JGAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20219633 HAYBKNHNNFAJCN-HSZRJFAPSA-N 464.518 3.078 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 20560296 WASOHGDVHZYMHZ-HSZRJFAPSA-N 452.530 3.127 0 40 JGAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 21699248 SGKQMUCKWFWCDM-UHFFFAOYSA-N 469.485 3.482 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1C 22161667 ZVLOVEGHPIXKCV-SFHVURJKSA-N 476.570 3.264 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)Nc1cccc(Cl)c1 22228836 QSSJCJXXHHKJMM-UHFFFAOYSA-N 463.987 3.248 0 40 JGAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C3CCCC3)CC2)cc(OC)c1OC 22928734 VFANHPUAERXUOF-NRFANRHFSA-N 458.607 3.104 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)NC(=O)N[C@@H]1c1ccccc1 23866053 XXPHNHBDKARDLZ-VWQFJMCTSA-N 491.544 3.011 0 40 JGAB Cc1ccc(C)c(-c2csc(NC(=O)COC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)n2)c1 25054398 NJXCZRARWIKXBY-FQEVSTJZSA-N 495.536 3.168 0 40 JGAB NC(=O)c1cc2c([nH]c1=O)CCC[C@@H]2NC(=O)c1ccccc1C(=O)c1ccc(Br)cc1 32905472 GGPMAUZNUQTEPE-IBGZPJMESA-N 494.345 3.275 0 40 JGAB COc1cccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)c2N)c1 33291763 RLEDLQDCFSEATP-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 33345145 YLZIVGTWDHNNSW-ZJSXRUAMSA-N 456.550 3.150 0 40 JGAB COC(=O)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 40156672 HDVRDSJOPGYUAO-UHFFFAOYSA-N 468.531 3.311 0 40 JGAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)c2cccnc2)CC1 56896397 AXIVGONQQLNLNW-QFIPXVFZSA-N 488.560 3.210 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc(OC)c1 57473275 BJBGHIUGJHWCRE-UHFFFAOYSA-N 465.531 3.123 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 57607005 IHXMXNDGUFFAQN-HSZRJFAPSA-N 474.565 3.061 0 40 JGAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cn2cnc3ccccc32)cc1 58110460 AROIJWWCXSYKNL-UHFFFAOYSA-N 459.550 3.346 0 40 JGAB O=C(CN1CCN(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)CC1)Nc1ccccc1Cl 58169955 QRWVVEPNYXUPIE-ZHACJKMWSA-N 463.969 3.381 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)C1CCN(c2ccc(-n3nc(C)cc3C)nn2)CC1 62163439 YNUIEFPNVAXDQK-UHFFFAOYSA-N 463.542 3.101 0 40 JGAB Cc1cc(C)cc(NC(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)c1 64580759 CGTVNZOXXUHSFB-UHFFFAOYSA-N 471.492 3.254 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)CC1 100777110 WXIMULDBFITBTF-SLHNCBLASA-N 483.650 3.464 0 40 JGAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 103459150 PHMJDFOIGNOQGN-XRXFAXGQSA-N 454.885 3.194 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCCC2)cc1 105534092 VSRSYHQHVVHBOY-BXKMTCNYSA-N 457.596 3.108 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 106758478 CJPQJRWHTDJQGP-UYRXBGFRSA-N 476.551 3.076 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)ccc1OC 222915006 YGMQKVIYLHAFHL-UHFFFAOYSA-N 476.986 3.427 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1 223410690 AYDMVBVGBMGIPS-IBGZPJMESA-N 496.345 3.232 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223576328 BRUANPIKNSLZCU-QFIPXVFZSA-N 459.612 3.176 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 224062718 ZTABHYBJWPONEK-SFHVURJKSA-N 477.602 3.232 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cc2ccncc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224114238 TVKBNOPYHAPWJZ-QGZVFWFLSA-N 467.547 3.237 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224326605 WHMMHWPWMWDBJU-IBGZPJMESA-N 483.993 3.189 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224669590 YTSLMULSUHYSTM-PTUXOGIPSA-N 465.594 3.194 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2OC)S(C)(=O)=O)cc1 224741336 UWWPCXDCAWGXDE-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225522781 ZNWJHFJPSWQPSW-FQEVSTJZSA-N 473.639 3.265 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H]([C@@H]5C4=O)[C@@H]4C[C@H]64)cc3)CC2=O)c1 226406010 WIJDFVZEQWLGBO-MYEXFBNDSA-N 498.535 3.211 0 40 JGAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257342845 ZQJCAYPQMXFDRX-DEOSSOPVSA-N 483.584 3.254 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccccc1CN1CCCC1)O2 260903981 ZINNJORJFYUEIH-XMMPIXPASA-N 485.650 3.423 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCCCn1ccnc1 408595005 RPUQHVXOZDJRLN-UHFFFAOYSA-N 493.383 3.032 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)CC1=O 408654634 GGPIEICZJOCXPW-AQWIKTBWSA-N 474.513 3.355 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408663612 QBZFWWQPBAOWDZ-ZRGHVXQMSA-N 490.512 3.194 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(Br)c1)c1ccc2c(c1)OCO2 408704982 WQPWQEOWDLFVFO-UHFFFAOYSA-N 455.330 3.363 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCO 409062147 OKXSQVPURJOXQV-UHFFFAOYSA-N 465.786 3.336 0 40 JGAB CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O 409230684 FKLPOWHTLNGEJJ-MDWZMJQESA-N 461.277 3.289 0 40 JGAB Cc1cc(C)n(CCOc2ccc(CN(C)C[C@]3(O)CCN(c4ccc(F)cn4)C3)cc2)n1 585270186 IEUQHLKHFHUTEZ-RUZDIDTESA-N 453.562 3.186 0 40 JGAB CCN(CC)C(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1CC 2233711 ZMFSIZMTEIWPKW-LLVKDONJSA-N 459.353 3.370 0 40 JGAB COc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1 3332252 OHUIBSKEGVHIJR-LBPRGKRZSA-N 454.401 3.023 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6481351 YRKOJCYDWTUQJL-KRWDZBQOSA-N 473.599 3.097 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 8449467 WSZBCXROWLNWAN-ACOUUOOQSA-N 462.340 3.231 0 40 JGAB CCN(C(=O)[C@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1)[C@H]1CCS(=O)(=O)C1 8720205 ZSYYGZUFWCCBKL-WFASDCNBSA-N 472.430 3.355 0 40 JGAB CCCOc1ccc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC 8789318 MKAZWVQWIVARJP-NGOKVRLYSA-N 491.588 3.379 0 40 JGAB biogenic COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2cccc(O)c2)cc1 9216262 ZLMCEOAIIUHUTQ-QHCPKHFHSA-N 461.518 3.275 0 40 JGAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1OC 9334504 JMOHWOWWUSAJEQ-MRXNPFEDSA-N 485.347 3.212 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(C)n2n1 9367411 ZOZNALFSAGJDRQ-UHFFFAOYSA-N 470.580 3.483 0 40 JGAB CCc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1N1CCOCC1 9414960 PHXNPPLFTLCWGC-UHFFFAOYSA-N 477.590 3.160 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cc1OC 9440615 DUNWXJWDVUJCOX-QZTJIDSGSA-N 460.596 3.343 0 40 JGAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 9470721 WOKFWKZFGUCNKX-UHFFFAOYSA-N 469.958 3.421 0 40 JGAB O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9499300 BCKAUFPRIURHKR-UHFFFAOYSA-N 474.586 3.491 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)cc1 9525969 FDHOWKKNNMGKQL-LJQANCHMSA-N 452.507 3.405 0 40 JGAB CCN1C[C@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)Oc2ccccc21 9933198 SZRJEILAQTYYTP-FQEVSTJZSA-N 492.041 3.487 0 40 JGAB O=C(NC1CCCC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9955476 ONTOKOHQUAZZDS-UHFFFAOYSA-N 455.580 3.398 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccccc3C)CC2)c1 10263377 JPPQJHYNTLKICN-GOSISDBHSA-N 472.563 3.169 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c1 10264982 DHNNGIXAAZIKQK-GDBMZVCRSA-N 455.536 3.290 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O)c1ccccc1 10578371 NUCLBTPNERGLDV-IVCQMTBJSA-N 460.490 3.176 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3cccc(C)c3C)CC2)cc1OCC 10707865 ZJVNTOHSVLLSNR-UHFFFAOYSA-N 476.595 3.013 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11243701 ZDEYALZKQPVXIG-RZQQEMMASA-N 471.019 3.367 0 40 JGAB CCOC(=O)Cn1/c(=N\C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21 11666349 QGCVIOSSZRDMKY-YYDJUVGSSA-N 496.557 3.367 0 40 JGAB CCCCc1ccc(NC(=O)CSc2nc(CCC)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758084 DJNFQUKRAZGMJC-UHFFFAOYSA-N 455.584 3.053 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O 11865456 MLXKVTZAZDKCPN-SFDCACGMSA-N 470.522 3.129 0 40 JGAB biogenic COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 12361638 ZNTZWRCJUVZPFN-HSZRJFAPSA-N 455.536 3.258 0 40 JGAB O=C1C[C@H](c2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)cc2)CN1 12374728 NNQQUZBXAOIDLS-SFHVURJKSA-N 486.594 3.064 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2cccc(F)c2)CC1 12522656 VGTGQCPFZPXUFZ-UHFFFAOYSA-N 488.629 3.323 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(-c3ccccc3)nc3c(C)cccn23)c1=O 12525393 CCPPRIFNCPCGCY-UHFFFAOYSA-N 453.502 3.445 0 40 JGAB COc1ccc([C@H](NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)cc1 12535658 UTBFMGOOVLIOOG-QFIPXVFZSA-N 486.569 3.262 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1 12537240 JGZSAZIZQYNDJX-UHFFFAOYSA-N 473.639 3.057 0 40 JGAB CCn1cnc2c1c(=O)n(Cc1cc(Br)ccc1OC)c(=O)n2Cc1ccccc1 12548365 WYUVSJLUIMBFMO-UHFFFAOYSA-N 469.339 3.247 0 40 JGAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC[C@H]2CCCO2)cc1 12585787 SOXGIBOLZDEWNB-LJQANCHMSA-N 480.970 3.171 0 40 JGAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(Br)cc2F)c(C(=O)OC)c1C 12921909 ACIDYNCHMOXEMO-UHFFFAOYSA-N 466.306 3.332 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2cc(OC)ccc2OC)ccc1OC 12926484 WRACGOCTOGYXED-OAHLLOKOSA-N 450.557 3.234 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12951281 OXOQBDIZJIJYHC-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13028891 GAXIEZHPQOIGON-VWLOTQADSA-N 463.582 3.269 0 40 JGAB CCc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 13038154 NKOMZPFANNLPTG-QGZVFWFLSA-N 450.004 3.086 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503121 MMYPVKXGWRYHOG-NRFANRHFSA-N 495.642 3.422 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 13956732 YESXVMZIPMZDKG-CYBMUJFWSA-N 488.595 3.149 0 40 JGAB O=C(COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2)NCCc1ccc2c(c1)OCCO2 14045428 FUISJVUAOKYNAE-UHFFFAOYSA-N 496.541 3.369 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)o2)cs1 14236570 NUAVBAYIIHERKG-GJZGRUSLSA-N 475.592 3.439 0 40 JGAB CCN(CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 14577361 IWBKOIQDLDGHBW-JOCHJYFZSA-N 461.603 3.426 0 40 JGAB CN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1 15344462 CEPZPAHOOSHHES-UHFFFAOYSA-N 481.593 3.380 0 40 JGAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959797 RDYSRHQUYXPDQM-ZRIOWSNCSA-N 495.579 3.215 0 40 JGAB biogenic O=C(CSc1nnc(NC[C@H]2CCCO2)s1)NC(=O)NC12CC3CC(CC(C3)C1)C2 16330915 ODJHNDFWPVNKHP-NSOUWEPUSA-N 451.618 3.016 0 40 JGAB CCN(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1cc(F)ccc1OC 16678288 XWRRMOKZOJKJMA-UHFFFAOYSA-N 483.993 3.156 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 18100906 FHZFSVQHORGVGB-NEWJYFPISA-N 479.471 3.301 0 40 JGAB COc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1 19938631 FCHFYDCSAICDEA-LJQANCHMSA-N 465.388 3.036 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N(C)C1CCCCC1 20416462 UWZDVPLXVWASDF-UHFFFAOYSA-N 483.635 3.287 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccc(Br)cc1 20452746 ZBNUTNNXIAFTIK-UHFFFAOYSA-N 469.357 3.260 0 40 JGAB CCn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc(Cl)ccc21 22234940 YXDDIBACYBCKDK-UHFFFAOYSA-N 453.926 3.362 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1 22798794 KNIKOMVZQJOTQS-UHFFFAOYSA-N 493.833 3.317 0 40 JGAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NCCc1ccc(Cl)cc1Cl 22917265 PGGGMHZZDHSKSO-UHFFFAOYSA-N 450.366 3.199 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)C2=O)cc1 23908230 JATLQGKOSJFQOK-VWLOTQADSA-N 462.506 3.010 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 24923854 SNRGGEXROJCRTF-HSZRJFAPSA-N 476.518 3.199 0 40 JGAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 25422641 IEPXIZUNQBMQPO-KRWDZBQOSA-N 470.547 3.333 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1C 25683133 OUTNBPCMBUGMRW-HNNXBMFYSA-N 450.944 3.474 0 40 JGAB O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1 31820353 ZMVRKODXMAFGLX-QHCPKHFHSA-N 468.485 3.058 0 40 JGAB COc1cc(N2C[C@@H](C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)CC2=O)cc(OC)c1OC 32420942 PBONLDXZLJITJS-HNNXBMFYSA-N 490.940 3.196 0 40 JGAB CCOC(=O)c1c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)nc2ccccc2c1C 32776301 XFPRJUAEQUQHLZ-UHFFFAOYSA-N 471.535 3.190 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(CN3CCCC3)cc2)CC1 44872684 JUZAAYMGYVVWSQ-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccc(Br)c1 58135340 YRRNUFMYXVQSBP-NTEUORMPSA-N 464.385 3.006 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 59475200 VVVMYKNMIGWNRH-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)N2CCCCC2)CC1 95949408 HNOXMDVDYBHHDL-HNNXBMFYSA-N 473.521 3.165 0 40 JGAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@H]3C2=O)c1 97931212 PQSKPXSHRWDPBN-LEWJYISDSA-N 492.492 3.034 0 40 JGAB N=c1c(S(=O)(=O)c2ccc(Cl)cc2)c[nH]c2c(S(=O)(=O)c3ccc(Cl)cc3)cnn12 101411433 INYQQPIAWOVROE-UHFFFAOYSA-N 483.358 3.114 0 40 JGAB COc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1Cl 103292238 QEDBASVVJHEOSB-INIZCTEOSA-N 492.966 3.350 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 138704182 FGDBQVDCKSFWBU-OAHLLOKOSA-N 489.322 3.079 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c(C)c1 223200685 MBAFRLGNGDGDFE-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB O=S(=O)(Cc1c(F)cccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224388011 APSBLJSBNBRPJM-UHFFFAOYSA-N 491.006 3.152 0 40 JGAB O=C(CCc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224499042 LQXJTPGWGNTNPG-UHFFFAOYSA-N 487.405 3.142 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225405943 QKSLKEIXYZQPBR-KRWDZBQOSA-N 488.009 3.277 0 40 JGAB COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225679230 CMJYRFKDSOIQBC-FQEVSTJZSA-N 489.638 3.038 0 40 JGAB COc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCOCC1 225742235 HGFVVPBFTVXPQU-KRWDZBQOSA-N 474.579 3.001 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)Cc1ccccc1Cl 225813857 SCZSEQASFIOEBQ-UHFFFAOYSA-N 463.987 3.366 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 229917443 CVSIBQILJRLHST-DBYOASNMSA-N 456.539 3.249 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 229924398 ZHZSLMADHRXPPU-CBUXHAPBSA-N 486.524 3.093 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 260892723 FCJUZCHEXABICO-LJQANCHMSA-N 459.612 3.070 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408630590 VISNYAURKFEDEF-UHFFFAOYSA-N 476.986 3.337 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(C)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408832756 IULPJJSVQKTKAI-XOYGFPHKSA-N 462.571 3.424 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(C)(=O)=O 409127718 RBADRGOYBMRJKO-UHFFFAOYSA-N 486.421 3.425 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c(OC)c1 409391419 NYMXQDJHXYNAPP-CQSZACIVSA-N 468.959 3.405 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(C)n3)CCO2)C1=O 643555946 FKXCXDLBZBKZGZ-AREMUKBSSA-N 451.567 3.255 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC2(CC1)[C@@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549174673 PLDLNLFFXIYFEC-OAQYLSRUSA-N 452.555 3.002 0 40 JGAB C/C(CCC(=O)NCC(=O)O)=C1/CC[C@H]2[C@@H]3[C](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1560407566 RXWYCRTWSTZOOP-SFYFLBDVSA-N 462.607 3.173 0 40 JGAB O=C(NC[C@@H](O)c1c(F)cccc1F)N[C@H]1CCc2cc(Br)ccc2NC1=O 1565262133 QQGQDIMGPWCMFO-JKSUJKDBSA-N 454.271 3.013 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)NC(=O)Nc1ccc2c(c1)OCCO2 2637760 LDVHLVIRWKGZIV-UHFFFAOYSA-N 457.537 3.362 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(Br)s1 3284320 ZEJOMKHOXFPJNB-LLVKDONJSA-N 466.309 3.061 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)nc2ccccc21 3427620 REJDJKAPWIKILX-UHFFFAOYSA-N 450.491 3.327 0 40 JGAB O=C1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2N1 3459124 XGMPVGQRLUMROM-SDNWHVSQSA-N 459.527 3.437 0 40 JGAB CC(C)CN(C(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3609852 XOINRERUGVJIAN-UHFFFAOYSA-N 457.358 3.150 0 40 JGAB O=C(O)C[C@@H](C(=O)O)c1ccc(OCCCCOc2ccc([C@@H](CC(=O)O)C(=O)O)cc2)cc1 5221124 BECUWYXLSJSOBH-WOJBJXKFSA-N 474.462 3.210 0 40 JGAB biogenic CCOc1ccc(N(CC(=O)NCCC(C)C)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1 6600904 OAPJDFXFGLNNPH-UHFFFAOYSA-N 464.570 3.243 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccccc2)c1 8692674 UMRNAIQJSLNDDR-UHFFFAOYSA-N 456.973 3.254 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 8754367 IYGGEXSRWIWAIK-UHFFFAOYSA-N 463.610 3.323 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 8883751 GYXSVBDTXMEIDM-GOSISDBHSA-N 462.568 3.168 0 40 JGAB COc1ccc([C@@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O 8995642 ZHWGWEOAQHDBHQ-QFIPXVFZSA-N 467.909 3.193 0 40 JGAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccncc1 9056607 KKOVDLNOHYCSDV-UHFFFAOYSA-N 478.500 3.463 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 9245867 WCKFPXJFENVKIY-INIZCTEOSA-N 474.608 3.112 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C 9438624 BMUYIFUQNWSCCD-PXNSSMCTSA-N 466.600 3.112 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9715077 KVICGKHIRLNYCM-OAHLLOKOSA-N 469.032 3.451 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 9836510 SVPWNWACDHAPKW-HXUWFJFHSA-N 453.564 3.045 0 40 JGAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1-c1ccccc1 9878505 KGDLSRCMWMUKKE-CQSZACIVSA-N 463.523 3.245 0 40 JGAB CC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)s1 10343971 OIZJRQDOQJZMMX-VIFPVBQESA-N 455.414 3.256 0 40 JGAB CCc1sc(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)cc1C 10668024 JXTJXLHTWWSMSR-UHFFFAOYSA-N 451.353 3.369 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)CC2=O)c(OC)c1 11418835 FHMAOYRRKJWLFZ-AWEZNQCLSA-N 457.914 3.476 0 40 JGAB COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN3CCCCC3)on2)CC1 12482457 MYKOAXNQNJBWQU-GOTSBHOMSA-N 495.668 3.176 0 40 JGAB biogenic,in-vitro O=C(CN1CCC[C@H]1c1cccs1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12691259 GVAVESJTQRWKBU-FQEVSTJZSA-N 460.559 3.412 0 40 JGAB COc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12710743 WXYLCUONXWQSGY-UHFFFAOYSA-N 452.511 3.251 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1N 12710978 FGKZRXMOVYPTEB-SFHVURJKSA-N 469.592 3.333 0 40 JGAB CCc1nc(C)c2c(C)c(C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)sc2n1 12860776 SIQVDBGRJWESLC-UHFFFAOYSA-N 480.562 3.295 0 40 JGAB O=C(OCc1cn2cc(Cl)ccc2n1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13041621 NLBZIVLRADDKKI-UHFFFAOYSA-N 451.907 3.271 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1 13112396 FDKIBAOCXPSKJQ-HDICACEKSA-N 473.595 3.405 0 40 JGAB Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504751 BBWXSNWSAONBNL-HSZRJFAPSA-N 460.513 3.309 0 40 JGAB CC(C)C[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 13505160 YNNKSMSIWQCPRE-NRFANRHFSA-N 452.534 3.499 0 40 JGAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2 13571664 OAGQBZCINKZMEE-JXFKEZNVSA-N 481.549 3.263 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cc2)cc1 13673849 VUWQOSCWFJMRGQ-UHFFFAOYSA-N 499.614 3.249 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)OCc1ccccc1 13736021 WDXXMCKUXKAYFU-ROUUACIJSA-N 495.420 3.267 0 40 JGAB O=S(=O)(NC1CCC(NS(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)CCC2 16093192 VGWPJWPFCSAJIZ-UHFFFAOYSA-N 474.648 3.232 0 40 JGAB COC(=O)c1c(COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)nc2ccccc2c1C 17726514 ZKIKEYXHPATMMK-QGZVFWFLSA-N 488.496 3.462 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@H](C)c1ccc(Br)cc1 20022227 ROTUXANUARORMK-MRXNPFEDSA-N 497.411 3.035 0 40 JGAB O[C@@H](COc1c(Br)cc(Br)cc1Br)CN1CCOCC1 20083470 NUSGPBORWJKKHC-SNVBAGLBSA-N 473.987 3.046 0 40 JGAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20219638 ILHHMJIPESZNAG-DEOSSOPVSA-N 478.545 3.468 0 40 JGAB O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20456318 OQACRIHSHKISKT-UHFFFAOYSA-N 465.413 3.350 0 40 JGAB C[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](C)CN1C(=O)/C=C/c1ccc2c(c1)OCO2 20572310 ZGYJHDNBQBQZPY-BFAWPURWSA-N 462.502 3.318 0 40 JGAB CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255530 IKOAGWGIPAMYRP-FQEVSTJZSA-N 468.579 3.494 0 40 JGAB CC1CCN(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)CC1 22324794 VWIGWJFVSIEOGS-MRXNPFEDSA-N 456.568 3.138 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CCN(Cc3ccccc3)CC2)cc1 22929856 YOIXFPHUNDKIKN-DEOSSOPVSA-N 482.654 3.318 0 40 JGAB CCCn1c(SCC(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)nc2cc(S(N)(=O)=O)ccc21 23044579 OJTQSQHOEJJVBP-LBPRGKRZSA-N 478.562 3.375 0 40 JGAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(C)=O)c3)[nH]c2=O)cc1 23119057 KKXGTUCFRNYWBM-UHFFFAOYSA-N 471.560 3.099 0 40 JGAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(Cc2cccc3ccccc23)CC1 23956034 ZHCDZMFBDYVPFI-XMMPIXPASA-N 493.629 3.255 0 40 JGAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 23956288 GNWIRIKREZRXTA-UHFFFAOYSA-N 468.557 3.257 0 40 JGAB COc1cc(OC)cc([C@@H](NC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)c2nccn2C)c1 24024439 NPMSPJDPZRZDBJ-GAJHUEQPSA-N 480.590 3.418 0 40 JGAB CCCCn1c(=O)n(C[C@H](O)COc2cccc3ccccc23)c(=O)c2c1ncn2Cc1ccco1 25052175 XRNIJDZLBPSAOP-FQEVSTJZSA-N 488.544 3.394 0 40 JGAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)NC(=O)Nc1ccccc1F 25540359 PIJZCJOCYTXRQI-UHFFFAOYSA-N 461.247 3.483 0 40 JGAB COc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl 27663981 DGMYYPWRRNIBQT-INIZCTEOSA-N 453.944 3.195 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)OCO2 32717047 KAUNWKPOHVDKOW-UHFFFAOYSA-N 473.551 3.111 0 40 JGAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32722802 KDKNXBSHSCKXIW-OAQYLSRUSA-N 471.517 3.107 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@H](O)CO[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 32814802 ALVKLYOVVFEFMC-UGKGYDQZSA-N 467.031 3.484 0 40 JGAB O=C(Nc1ccccc1Cl)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996185 GVRIKBVXCYLHTK-UHFFFAOYSA-N 456.915 3.419 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(Br)c1 35503906 JRGYLWZJQUZROR-UHFFFAOYSA-N 480.428 3.319 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCC3)n2)cc1 35682989 LQKNCCGUCRCCJN-GOSISDBHSA-N 468.579 3.447 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc(C(F)(F)F)c1 44843224 OCOIIMFDHRGZLC-UHFFFAOYSA-N 455.458 3.237 0 40 JGAB O=C(COc1ccccc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 44974732 JEJHDFWTUIWEKE-UHFFFAOYSA-N 493.541 3.495 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57426706 RALCDULXMYPPLA-UHFFFAOYSA-N 453.495 3.450 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1cc(F)ccc1F 67219280 HWJIWPVANZMBCP-UHFFFAOYSA-N 466.379 3.269 0 40 JGAB CCOc1cc([C@H]2NC(=O)NC(CN3CC=C(c4ccccc4)CC3)=C2C(=O)OC)ccc1O 67285655 CXWZRTFASQNABW-XMMPIXPASA-N 463.534 3.361 0 40 JGAB COc1cccc2c1ccn2CCNC(=O)CCC(=O)N1CCN(c2ccc(F)cc2)CC1 71282083 MLFUQTFPEHQXOY-UHFFFAOYSA-N 452.530 3.034 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 102562035 AHJDNHYJJDSLBY-BOCITWAFSA-N 473.916 3.213 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222879666 ACSCQTPPHWBHNK-FQEVSTJZSA-N 497.592 3.227 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(C)cc2)c1 223277485 YDQNDUHLKQUTNP-UHFFFAOYSA-N 494.620 3.420 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223529599 MTQVTURECUCJSI-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224795267 CCRXZPCNIRRWAX-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225019116 DHNIWMWJFIRQIK-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1 225503264 XWDNIWJGKJVYQD-UHFFFAOYSA-N 456.615 3.088 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)s2)cc1 225663239 SHDDCHLBFDOIDC-INIZCTEOSA-N 488.591 3.262 0 40 JGAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccccc3)n2)CC1 225965019 HSNIYXLYLDEJOL-UHFFFAOYSA-N 454.644 3.469 0 40 JGAB CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 226048783 YRKVKRWRGMNDJB-UHFFFAOYSA-N 463.987 3.154 0 40 JGAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(F)cc2)C1 229869847 FCTAXZFDHIZNLA-IQMFZBJNSA-N 476.512 3.252 0 40 JGAB CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(S(=O)(=O)c2cccs2)CC1 248138087 PKTBYPYQNLJXNN-LPHOPBHVSA-N 451.589 3.247 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)CC4CCCCC4)C3)n2)[nH]n1 257216336 CUCSACKWHDQNNJ-NRFANRHFSA-N 480.661 3.365 0 40 JGAB COc1cccc(Nc2ncccc2C(=O)N2C[C@@H]3OCC(=O)N(CCc4ccccc4)[C@H]3C2)c1 257225760 FHRLZKWTVAMHQH-ZEQRLZLVSA-N 472.545 3.128 0 40 JGAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257300063 RSSYITCFWNYKDB-AZOUXBGGSA-N 471.573 3.422 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408640561 JIVJTFAHSDAKGR-GBWAXLIHSA-N 486.499 3.342 0 40 JGAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(C(=O)OCC)cc1)N1C(=O)c2ccccc2C1=O 408665776 QFYQJPBTOCIIEW-FQEVSTJZSA-N 466.490 3.200 0 40 JGAB C[C@@H](NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1 408668199 VBGQPQYTQMZCEV-OBGRCSDXSA-N 494.547 3.299 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408832691 IHDKCMSXRYSASK-UBXANZILSA-N 452.532 3.179 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1I 409012714 RLCHXKFWHRKDRI-LFIBNONCSA-N 492.269 3.330 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OC(C)C 409126680 MMASMHPOPSHNCX-WUXMJOGZSA-N 477.276 3.208 0 40 JGAB Cc1ccccc1N1CCC(O)(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)CC1 585283628 SPNAWNXQLLADAX-VWLOTQADSA-N 461.002 3.122 0 40 JGAB CN(CCc1ccccc1)C(=O)CN1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643575538 KAASBSIETDXBOF-UHFFFAOYSA-N 488.588 3.341 0 40 JGAB CC(C)OC[C@H](O)CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583882 MVNJPVWPEMSEIR-XMMPIXPASA-N 482.625 3.298 0 40 JGAB COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@](O)(COc2cccc(F)c2)C1 2037949793 QHWKWJFGLDUZQV-DZRGJMJISA-N 450.595 3.331 0 40 JGAB Cc1ccc(CN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4F)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1 1380908 ALTVGHAJKGIILS-VJRPEKQHSA-N 491.563 3.338 0 40 JGAB Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134676 XSOZSNCTPXARBQ-VBKZILBWSA-N 464.474 3.176 0 40 JGAB biogenic Cc1c(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 2726056 NQZYSVXZLMKBDC-SFHVURJKSA-N 491.621 3.419 0 40 JGAB CCOC(=O)c1sc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c(C(=O)OCC)c1C 3346069 UHCNDGNUCNHFJL-UHFFFAOYSA-N 487.486 3.312 0 40 JGAB CC(C)N(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 3420766 BXQLBYVLJPUXTH-UHFFFAOYSA-N 476.551 3.061 0 40 JGAB COc1ccc2cc(CN(CCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1 6198583 DASKIOAEFAHCKY-UHFFFAOYSA-N 498.649 3.035 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cc2c(C)c3ccc(OC)c(OC)c3oc2=O)CC1 8764490 CUAKDNKOMROQGK-UHFFFAOYSA-N 452.507 3.019 0 40 JGAB biogenic COc1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1S(=O)(=O)N(C)C 8984591 SRDGRQUBKKLQJW-UHFFFAOYSA-N 477.764 3.379 0 40 JGAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 9016014 KYXAQHTWLFZCOK-GOSISDBHSA-N 459.550 3.326 0 40 JGAB O=C(NCCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9114539 DWIQBGSBQGMJDI-UHFFFAOYSA-N 482.393 3.128 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N(C)C)cc1OC 9119830 AVBMEWAXKPVOMM-NRFANRHFSA-N 489.638 3.220 0 40 JGAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1 9124668 GGCAZYXWVYVNKL-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)n2)cc1 9129027 GVDPNVRXQSVCIU-UHFFFAOYSA-N 473.576 3.196 0 40 JGAB C[C@@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9264013 NXXIZPSXHRWRJC-ZIAGYGMSSA-N 453.524 3.154 0 40 JGAB C[C@@H](Sc1nnc(CNC(=O)c2ccco2)n1-c1ccccc1)C(=O)Nc1nccs1 9265054 FZHMECOMRYYZLJ-CYBMUJFWSA-N 454.537 3.366 0 40 JGAB Cc1ccc(-n2nnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)cc1 9389525 BISPXJHHKVLYMX-UHFFFAOYSA-N 462.535 3.249 0 40 JGAB CCn1c(CSc2ncnc3sccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9478107 QOBRLYNQQXUNDR-UHFFFAOYSA-N 475.621 3.374 0 40 JGAB CCn1c(CSc2nnc(-c3ccccc3)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9492079 QJJLDRZZXFCDIB-UHFFFAOYSA-N 456.597 3.394 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1)C(=O)N1CCc2ccccc2C1 9510060 IJDSQUDLLHUNQB-AQNXPRMDSA-N 484.618 3.483 0 40 JGAB CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)cc1 9518170 RNRAVOXQAAXUBW-UHFFFAOYSA-N 475.477 3.012 0 40 JGAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9587331 KIKFVEXMCMMOEI-UHFFFAOYSA-N 494.595 3.243 0 40 JGAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9595208 TXUWJNVIZKASDI-FQEVSTJZSA-N 473.558 3.117 0 40 JGAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1=O 9668812 GKQWNZBGSMEMQF-HNNXBMFYSA-N 456.549 3.244 0 40 JGAB CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 9716202 PZPITYFCIGBMRL-NRFANRHFSA-N 473.577 3.347 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9740489 RIYOWRXZFQMDOR-UHFFFAOYSA-N 464.543 3.182 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 9905449 KKDSUZWVQMEVFX-NRFANRHFSA-N 481.509 3.249 0 40 JGAB CN(C)S(=O)(=O)c1ccc2oc(SCc3nc4ccc(Cl)cc4n3CCO)nc2c1 9951440 GHYCUFDZDMNDQE-UHFFFAOYSA-N 466.972 3.366 0 40 JGAB COC(=O)c1sc2nc(CN3CCCc4c(C(=O)NC(C)C)cccc43)[nH]c(=O)c2c1C 10132642 FYRVEPJELKJLJZ-UHFFFAOYSA-N 454.552 3.171 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1)c1ccc(Cl)cc12 10335740 LFPMLDMSKODTQH-QFIPXVFZSA-N 472.954 3.311 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1 11132425 JBPNUESHDIFRIK-UHFFFAOYSA-N 453.358 3.497 0 40 JGAB COc1cc(OC)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 11137773 AHVBFYFWXICGHH-INIZCTEOSA-N 476.551 3.062 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)c1ccc(OCc2ccccc2)cc1 11689629 LERDFPDEBRLDOI-UHFFFAOYSA-N 466.515 3.307 0 40 JGAB COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 12469493 XEHOXCRHZVFGAN-JOCHJYFZSA-N 497.527 3.296 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 12479908 NHXZHXOHKRTBOP-LJQANCHMSA-N 469.567 3.276 0 40 JGAB CCOc1cc([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc(Br)c1OC 12507756 FTQKEMFADSHZLH-LJQANCHMSA-N 488.342 3.464 0 40 JGAB C[C@@]12CC3CC(C(=O)NCc4ccccc4CS(=O)(=O)N4CCOCC4)(C1)C[C@](C)(C3)C2 12626808 SWWPQFKMJLRSBF-SFWXWQOYSA-N 460.640 3.461 0 40 JGAB COc1ccc(Cn2nnnc2SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 12636592 VCIJVJRPFFHLGU-UHFFFAOYSA-N 492.527 3.190 0 40 JGAB O=c1/c(=C/C=C/c2ccccc2)sc2n1CN(c1ccc(I)cc1)CN=2 12649276 SCOYDKMYZNCYIA-DFBITEFZSA-N 473.339 3.063 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2cccc(F)c2)sc(C(C)=O)c1C 12711841 YFSNHJXYASIRTM-UHFFFAOYSA-N 463.516 3.281 0 40 JGAB COCCCN(C(=O)c1cc(Cl)cc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12816344 OYHVOXZJYCLDEW-UHFFFAOYSA-N 477.348 3.157 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1 12818760 KPJGTKZGWBPIKI-LBPRGKRZSA-N 459.494 3.370 0 40 JGAB Cc1cccc(-c2nn(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(=S)n2C)c1 12869764 BOXVFFODRLLOAB-UHFFFAOYSA-N 457.625 3.032 0 40 JGAB COc1ccc(NC(=O)CCOc2cccc(Br)c2)cc1S(=O)(=O)N(C)C 12936186 CDLOZRXBXLJMJW-UHFFFAOYSA-N 457.346 3.116 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1nn(-c2ccccc2)c(C)cc1=O 12986960 RJGQPZAQJMFEHC-UHFFFAOYSA-N 469.339 3.323 0 40 JGAB COc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC 12993932 RAJQUXGHBFNBEB-QPJJXVBHSA-N 468.506 3.332 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)OCc1ccc(C(C)C)cc1)c(=O)n2Cc1ccccc1 13062720 VYRRTZZZQVCGPJ-UHFFFAOYSA-N 460.534 3.295 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 13064370 ODHBJWMSVCWXKO-DEOSSOPVSA-N 476.581 3.366 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1 13163507 AGYBYUTYAKRIGQ-UNMCSNQZSA-N 478.578 3.331 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714516 DRPZUPKWRHFIHV-IBGZPJMESA-N 453.967 3.373 0 40 JGAB CCN(CC)C(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)CC1 14200824 JITAEUZLMYTZGP-UHFFFAOYSA-N 471.602 3.220 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15958228 RGVALNJUNIEDNE-IMBSWCNGSA-N 465.509 3.057 0 40 JGAB biogenic CSCC[C@H]1N[C@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15967871 NTSBYAHMGYMEAV-YRKFHGTDSA-N 463.603 3.020 0 40 JGAB biogenic COc1ccc(CCNC(=O)Cn2cccc(-c3nc(-c4ccc(C)cc4)no3)c2=O)cc1OC 16843512 ZZDFQTOTISAAPW-UHFFFAOYSA-N 474.517 3.250 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccco3)c12 16992775 NPGCWSPKNCPZCS-KRWDZBQOSA-N 468.510 3.428 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 17747715 SUYHUQFAFAQVMP-VGOFRKELSA-N 456.564 3.426 0 40 JGAB Cc1cccc(CS(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)c1 19797373 AZOACAZZCGTBRX-JOCHJYFZSA-N 462.568 3.472 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 19899318 GAGYSSKDLAMJBG-UHFFFAOYSA-N 456.395 3.353 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20035885 OKBFGSOVLCSWCX-UHFFFAOYSA-N 493.585 3.031 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1 20048676 UPUKHQUUUNFHOF-QGZVFWFLSA-N 456.568 3.050 0 40 JGAB Cc1ccc(-c2noc(-c3cn(CC(=O)Nc4ccc(C(N)=O)cc4)c4nc(C)ccc4c3=O)n2)cc1 21655437 XWENPZMVBXZPHT-UHFFFAOYSA-N 494.511 3.468 0 40 JGAB Cc1ccc(C)c(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 21884463 CPGHZFHPHBDJSY-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(N)cc1 22050881 GSFKNEPGHWUCQO-XZOQPEGZSA-N 491.654 3.412 0 40 JGAB in-vitro COc1ccc(NC(C)=O)cc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccs1 22732549 PGAVDEGAPPOXFA-INIZCTEOSA-N 451.570 3.287 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(Cc2cccs2)CC1 23737196 LWYZDMFVKHPYSK-UHFFFAOYSA-N 499.614 3.278 0 40 JGAB COc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2)cc1 23909234 LTJSWNRSGRVMSZ-AREMUKBSSA-N 487.556 3.432 0 40 JGAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23967887 BKBJIQCKPMPNJJ-UHFFFAOYSA-N 453.546 3.373 0 40 JGAB COc1ccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1F 24701970 ISINWMVBFWHSPZ-UHFFFAOYSA-N 461.493 3.288 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)C(C)C)cc1 29355754 YMGHKPXVESGBCX-FQEVSTJZSA-N 470.551 3.441 0 40 JGAB Cc1ccccc1NC(=O)[C@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 32541977 RVFRQQRXQGNZGR-KRWDZBQOSA-N 464.488 3.477 0 40 JGAB COc1ccccc1-c1noc(CS(=O)(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)n1 32796967 DXWDFAPUGGPSMW-UHFFFAOYSA-N 469.563 3.141 0 40 JGAB NC(=O)N[C@@H](CC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccc(Br)c1 32857526 FGMDFSKGFSCTPA-SFHVURJKSA-N 459.344 3.214 0 40 JGAB CCOc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 32910353 REIBRPXBGCEOAA-UHFFFAOYSA-N 490.578 3.211 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)[C@H](C)CN1S(=O)(=O)c1cccc2cccnc12 34704061 QXJVNUHJTNKAQJ-QZTJIDSGSA-N 496.614 3.255 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478371 XVXAIWBALLTIMP-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 57491287 ZIPOAUHKDIDBRU-UHFFFAOYSA-N 462.531 3.428 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)ccc3OC)c2=O)cc1 67673552 XRSJBRACTGPCIS-UHFFFAOYSA-N 495.557 3.328 0 40 JGAB Cc1nc2cc(C(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)ccc2n1-c1ccccc1 96129646 CWRWDIMDJHBRTB-UHFFFAOYSA-N 467.573 3.408 0 40 JGAB CCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 113933998 WJKWJTVDPVMNIX-UHFFFAOYSA-N 455.374 3.488 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc2c(c1)OCCO2 222706100 UKNSBKVKASIYHS-INIZCTEOSA-N 462.543 3.016 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1c2ccccc2C[C@@H]1C 223440292 FQZNXYNNDKRHMS-FQEVSTJZSA-N 485.650 3.370 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223630219 XCVVSUZWJUBWPC-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1Cl 224051830 BGHNUXCFUGBFKD-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1Cl 224129776 HRCJRWKTJLOAOZ-UHFFFAOYSA-N 475.792 3.372 0 40 JGAB CCOc1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224425878 OWACMSYJXIVTCY-UHFFFAOYSA-N 452.945 3.321 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225139346 PHFMTJZXGAMMAT-UHFFFAOYSA-N 463.581 3.447 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 225207839 PXPCTPXSDSUJLP-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4ccccc4C)no3)C2)cc1 225529969 DTSOYHMVXNCOGC-LJQANCHMSA-N 468.579 3.413 0 40 JGAB COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCCn4nc(C)cc4C)cc3)C[C@@H]2O)cc1 257253494 JZDYYIORLXLSOP-SVBPBHIXSA-N 464.610 3.265 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260704256 AGHBBAKTWBFDIH-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C 260877914 HIFBIJBMDSUDDQ-LJQANCHMSA-N 494.057 3.458 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408561983 MKGHLTRPUMDHHP-HNNXBMFYSA-N 466.943 3.175 0 40 JGAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)CC1 408594849 QYFSXFGUBFXYSF-UHFFFAOYSA-N 495.985 3.129 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 408620573 PIIWTOBTXPNFFC-UHFFFAOYSA-N 499.520 3.389 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1Cl 408635853 JUOGNZZHVLZQRC-IBGZPJMESA-N 492.041 3.488 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408663838 OXVNATINSPUABZ-RXDCQRPESA-N 460.486 3.192 0 40 JGAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)CC1=O 408669541 WLBQUAKYZZGZIK-IBGZPJMESA-N 452.507 3.133 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)NC1CCCCC1 408675924 LZVOBBHGVPAXLG-UHFFFAOYSA-N 471.623 3.264 0 40 JGAB CCN1CCCCCN(C(=O)CN2CCN(C)CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582607 AEMBBMDNQDGRFF-NOZRDPDXSA-N 470.658 3.099 0 40 JGAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3ccccc3C)CC1)CC(=O)N2Cc1ccncc1 1772596588 WOKBDKZXMABQGJ-UHFFFAOYSA-N 465.579 3.012 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccccn3)CCOc3cccc(c3)C(=O)N(C)[C@H]2C1 2037978474 YFGJVBQIAWAAPY-GJZUVCINSA-N 464.610 3.456 0 40 JGAB CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2ccc(Br)cc2)C1=S 720870 PKVVPJLAZYETNF-OAHLLOKOSA-N 495.786 3.204 0 40 JGAB CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCC(=O)NCc1ccccn1 877568 JYROXPJJIHPMGZ-UHFFFAOYSA-N 454.527 3.263 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(F)cc1 903560 VBYOMDWBQVKSQD-IBGZPJMESA-N 454.506 3.251 0 40 JGAB CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2130347 OTNUSLLCPRSWQE-ZSEKCTLFSA-N 464.474 3.122 0 40 JGAB biogenic C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1csc(-c2ccccc2)n1 2627937 YGUSEUSONZTUHD-LBPRGKRZSA-N 460.562 3.225 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 3117285 INCZIVQPYXMSOA-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB Cc1c(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C 3267365 JQMAQQMYCHZMDF-GOSISDBHSA-N 492.576 3.082 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C 3448766 QTTXTBREBWYPSA-UHFFFAOYSA-N 496.969 3.286 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)sc(C(C)=O)c1C 3472198 BZRUQEDUQNTCLD-UHFFFAOYSA-N 457.460 3.338 0 40 JGAB CC(=O)OC[C@H]1O[C@@H](Sc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4353119 LSNHGJLDZWNVLR-AZKGINQHSA-N 490.530 3.015 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1 8815738 LUDWXANBOHKRIP-LZYBPNLTSA-N 478.288 3.297 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccccn3)cs2)cc1 8850502 GPHWXRSKAWASBZ-UHFFFAOYSA-N 455.565 3.086 0 40 JGAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 8856139 OBTZTMZUFVKIBS-UHFFFAOYSA-N 471.579 3.022 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)c1 9106854 VLEALVWCYNECSY-LJQANCHMSA-N 467.590 3.259 0 40 JGAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)c1ccccc1 9128300 RQACDAMBJIHILF-HXUWFJFHSA-N 461.971 3.444 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(F)cc1 9226221 YFKKVPPHJOQCEX-INIZCTEOSA-N 451.454 3.106 0 40 JGAB CCCOc1ccccc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9284621 LGAYRBRMCSXGAP-PKNBQFBNSA-N 460.552 3.157 0 40 JGAB CCc1cc2oc(=O)cc(COC(=O)CNC(=O)c3ccc(OC)c(OC)c3)c2cc1Cl 9442700 ZNTLMDFREMQZAL-UHFFFAOYSA-N 459.882 3.499 0 40 JGAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(F)c(F)c1F 9492210 AKPLSJBLWXWBLG-UHFFFAOYSA-N 454.879 3.343 0 40 JGAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccc(N2CCOCC2)cc1 9512037 HDGQUSKCGIVEKH-UHFFFAOYSA-N 489.528 3.227 0 40 JGAB CC(C)(C)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9597172 QUQNSYLYPXLFQJ-UHFFFAOYSA-N 488.606 3.120 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 9665730 OVZAYHWLQCPZDQ-YWZLYKJASA-N 474.583 3.404 0 40 JGAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2cccs2)cc1 9765107 JIUZNFHZOUTIPG-GOSISDBHSA-N 456.593 3.491 0 40 JGAB CCOc1ccc(NC(=O)c2cccc3c2O[C@H](C)[C@H]3C)cc1S(=O)(=O)N1CCOCC1 9836632 JUDMLKOWXUXOIH-HZPDHXFCSA-N 460.552 3.243 0 40 JGAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@H]3CCCO3)[C@@H](c3ccco3)C2)cc1 9863286 DBORYMMAJXOEET-IEBWSBKVSA-N 452.540 3.224 0 40 JGAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9952859 VFHGVOPSOPTNQU-QRWLVFNGSA-N 489.575 3.335 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(CC3CCCC3)n[nH]2)cc1 11498639 GQZLHZWEIXVFTO-UHFFFAOYSA-N 451.618 3.299 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2C 11679031 LSBAOXPNFLLWMY-UHFFFAOYSA-N 474.612 3.047 0 40 JGAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c1 12361744 MBGOOFPHFSLERM-HSZRJFAPSA-N 458.536 3.316 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 12473218 VVLGUMIBCGKMLG-JTYJAPAGSA-N 487.597 3.302 0 40 JGAB C[C@H](NC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)c1ccccc1Cl 12568237 SMIJKTFRDHWPRL-IRXDYDNUSA-N 454.958 3.435 0 40 JGAB O=C(CSc1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12600995 AIPUCVWPYWSXDJ-RIYZIHGNSA-N 476.605 3.035 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(Br)cc1 12653688 VVDCCTSSVRYMPA-UHFFFAOYSA-N 462.163 3.471 0 40 JGAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 12658946 CXHGWWJVUPMWKJ-ZNYPJKIPSA-N 471.642 3.468 0 40 JGAB biogenic O=C(OCc1cc2c(cc1Br)OCCO2)c1cccc(N2CCCS2(=O)=O)c1 12891919 DIBRMQDERJVCGD-UHFFFAOYSA-N 468.325 3.117 0 40 JGAB CCn1c(CCC(=O)Nc2cccc(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13039069 PQSZCHKXRIWGKO-UHFFFAOYSA-N 476.986 3.302 0 40 JGAB CCOc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 13058525 ORMIWKOGHZMFNV-UHFFFAOYSA-N 475.611 3.339 0 40 JGAB COc1ccc(NC(=O)N2CCN(C(=O)[C@@H](Cc3cccc4ccccc34)NC(C)=O)CC2)cc1 13084785 REDYAJIWXRJQFY-RUZDIDTESA-N 474.561 3.272 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495627 KGRYAWZEJLZWNG-OAQYLSRUSA-N 464.526 3.133 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13508647 QKUFUSCKKAADPO-QHCPKHFHSA-N 463.563 3.338 0 40 JGAB Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc([C@@H]5CNC(=O)C5)cc4)CC3)n2)cc1 13591957 UMVQPBYSTSVGKB-FQEVSTJZSA-N 482.631 3.233 0 40 JGAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1)c1ccccc1 13624785 DUQYRQKDPWZWFW-AZUAARDMSA-N 455.580 3.092 0 40 JGAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccccc2Cl)Oc2ccccc21 13679656 IVBIUXJDMSLZPE-IBGZPJMESA-N 455.001 3.307 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)Nc1ccccc1 13778980 LDMWSAYEVKEAOL-NAVOZUGXSA-N 466.497 3.213 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)c3ccc(Cl)cc3N3CCCC3=O)CC2)cc1 14170728 JSGNABUPPJGEMF-UHFFFAOYSA-N 457.958 3.312 0 40 JGAB Cc1ccn2c(=O)cc(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)nc2c1 14184862 QSDDKWIMPGTGJU-UHFFFAOYSA-N 452.514 3.279 0 40 JGAB O=C(Cn1ccccc1=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 14230948 YFYQAXLFZMJKFW-DHDCSXOGSA-N 452.319 3.008 0 40 JGAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 14271443 ZQNPSMJGBGQTRQ-UHFFFAOYSA-N 466.548 3.368 0 40 JGAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)o1 14300508 QRPPKEPEUXMQCF-UHFFFAOYSA-N 462.531 3.332 0 40 JGAB O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 15488961 MAVFJGMLDHKDHE-UHFFFAOYSA-N 454.886 3.175 0 40 JGAB CN(C(=O)CSc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1)C1CCCCC1 15590164 NCDJNCCDDXJTJB-UHFFFAOYSA-N 489.663 3.190 0 40 JGAB CCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1 15882511 QCGGWBUOGRLDGZ-UHFFFAOYSA-N 475.592 3.070 0 40 JGAB CSCC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969813 RXRYIIZTKXZRTH-MVOHMCPASA-N 484.021 3.365 0 40 JGAB biogenic CCCCN(C(=O)c1cc(Br)ccc1Cl)c1c(N)n(CCC)c(=O)[nH]c1=O 16045431 LWQQGJTZPXTBKH-UHFFFAOYSA-N 457.756 3.392 0 40 JGAB Cc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCOCC1 16110260 JKWMKWCICDYNQR-GOSISDBHSA-N 450.557 3.122 0 40 JGAB C/C(Cl)=C/Cn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 16890239 SOGRIUSSBWEAFU-YFHOEESVSA-N 483.775 3.303 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008096 MOSMCHVDUBMTQU-QFIPXVFZSA-N 455.511 3.312 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1Cl 20017497 KWEXZGQJJVXFJT-KRWDZBQOSA-N 497.013 3.473 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23157965 DRGSQIAKHGRUIU-SFHVURJKSA-N 490.582 3.195 0 40 JGAB COc1cccc([C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N(C)C)c1 23236803 IXFVOYFNWUGEMA-SFTDATJTSA-N 468.019 3.071 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(CN3CCCC3=O)cc2)cc1OCC 25449857 LIEHVKILFFDGGE-UHFFFAOYSA-N 453.539 3.317 0 40 JGAB O=C(NCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 26109058 QHVRRTNYIYMDEE-UHFFFAOYSA-N 462.443 3.137 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCOCC1 26117977 HCUBGAOAMIQBGB-UHFFFAOYSA-N 489.663 3.009 0 40 JGAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 31497436 AFSLIIBMNGELOB-HNNXBMFYSA-N 485.027 3.409 0 40 JGAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 33469060 FXLAJDMZAWYIKI-UHFFFAOYSA-N 492.374 3.420 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 33858928 CKWLIINEZGRVJQ-UHFFFAOYSA-N 493.629 3.231 0 40 JGAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3ccc(F)cc3)cc2n1[C@@H]1CCS(=O)(=O)C1 41105056 IDODBIJGWAVXCQ-LJQANCHMSA-N 479.537 3.230 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 44915243 NGDPNQNEUUSQLI-HXUWFJFHSA-N 479.986 3.378 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2C/C=C/c1ccccc1 56952850 MJNFEAUEIYPPMJ-JXMROGBWSA-N 490.995 3.112 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 59418470 YXYQNCLQKHJZMF-MJLBXUHQSA-N 471.966 3.111 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccc(OC)cc1 66089763 CJUCGGPNRWAIRT-KRWDZBQOSA-N 484.530 3.309 0 40 JGAB COc1cc(OC)c([C@@H]2NC(=O)N(C)[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OC 67207045 CPXMZWXXWGJXLS-GJYPPUQNSA-N 474.457 3.220 0 40 JGAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NCc5ccccc5)c(=O)n4ccn3n2)cc1 67290600 UKNUGDRGMOMTSX-UHFFFAOYSA-N 470.533 3.306 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 71326803 VHWYUNNJKCEDGE-OAQYLSRUSA-N 481.530 3.101 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1OC 89459827 QNIGVWCFYMPCKS-UHFFFAOYSA-N 495.553 3.491 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc5c(cc4n3C)OCCO5)cc2)CC1 100911674 BQKTWXGESJNTOL-WCWDXBQESA-N 487.603 3.173 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 101066022 FDEXGLDEAIYGJL-CZJDZTAHSA-N 462.546 3.414 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Br)cc4)no3)C2=O)cc1F 101086221 ZIFOZVIANOGBCY-SJORKVTESA-N 485.273 3.440 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1C 223110060 YOAUJKWMXNJTGM-NRFANRHFSA-N 487.666 3.444 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 224087266 GWAGNSTYUBTMAU-MRXNPFEDSA-N 480.346 3.266 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224240014 LAQYUBBYOYFWAH-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB COc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 224321594 NHJAMYWIIZZISN-UHFFFAOYSA-N 464.609 3.401 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225180548 YYBRUGNNURSSKL-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)c2ccccc2O1 225849961 GCVSGMMFOKSTQC-OSPHWJPCSA-N 492.553 3.407 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC(C)(C)C)[C@H]4C2=O)c(C)c1 245227156 DAOMUQBOGIBMDY-FKXUSIRCSA-N 468.594 3.462 0 40 JGAB CC(=O)Nc1cc(C(=O)N(C)[C@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@@H]2O)ccn1 257200815 AEZZRNFZFVPNSH-KVWSKFGISA-N 481.593 3.109 0 40 JGAB C[C@H]1CCCN(c2cc(C(=O)N3CCOC[C@]4(C3)CN(c3cccc(F)c3)C(=O)O4)ccn2)C1 257220647 DLOVRZBMDBDART-BVZFJXPGSA-N 468.529 3.325 0 40 JGAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3cccc(OCCN4CCCC4=O)c3)C2)n1 257331931 XUYINQPEMOCVBI-RUZDIDTESA-N 451.571 3.022 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 408549808 ZLMPFRMQVULCRX-UDWIEESQSA-N 460.442 3.183 0 40 JGAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 408578477 VMTOSZOKIOVJJW-SFHVURJKSA-N 499.365 3.330 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccccc3Cl)S(=O)(=O)c3ccccc3)ccc21 408616769 BWJVRPOXVMBYFC-UHFFFAOYSA-N 484.965 3.364 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408657578 HBJOYYJXMZZUQI-FJFAMUBHSA-N 474.557 3.428 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408671960 UPKGDSGILQDKOW-GEQRKYNNSA-N 488.540 3.498 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408681562 XXCZSYDLLSBKKS-UHFFFAOYSA-N 482.942 3.098 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)c1 409167786 JRAUMSVTBDHHFE-UHFFFAOYSA-N 473.643 3.483 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409351764 ASGKWJQLAGKHPP-UHFFFAOYSA-N 497.577 3.050 0 40 JGAB COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730219 ACECLASWQNQELY-HXUWFJFHSA-N 463.486 3.327 0 40 JGAB biogenic COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)[C@@H](N)CCSC)CC2)c1 643557451 WEHHHFPVJXSRJE-VWLOTQADSA-N 498.693 3.363 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCC(=O)NC(C)(C)C)o3)cc2)CC1 1330207 JHQUQUSCCKIDIC-UHFFFAOYSA-N 452.602 3.164 0 40 JGAB COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2357614 BAOVRTLMWZRGTG-UHFFFAOYSA-N 450.495 3.230 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 3323122 KLCFRULWSDONTL-HXUWFJFHSA-N 462.641 3.325 0 40 JGAB C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3328626 WNSUJHZMMGESKU-KRWDZBQOSA-N 486.977 3.456 0 40 JGAB CCOCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 4383507 MQXJLMGPJRDIFV-XMMPIXPASA-N 469.582 3.373 0 40 JGAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 4388805 LFBKBBRLFDWXNQ-URXFXBBRSA-N 479.508 3.218 0 40 JGAB CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6147778 BQWMGJVQWRGXIO-UHFFFAOYSA-N 496.561 3.086 0 40 JGAB O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O 8437076 AXCSSGFAMMVEMR-AWEZNQCLSA-N 453.257 3.414 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)cc2c1 8582836 XHRGJIXCJAOIRD-QGZVFWFLSA-N 470.576 3.211 0 40 JGAB biogenic,in-vitro O=C(Cn1c(=O)oc2ccc(Cl)cc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8843672 MIDJCILHVSNFLO-UHFFFAOYSA-N 464.912 3.144 0 40 JGAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)c2c1 8845877 SHVIQBQELDQIRC-UHFFFAOYSA-N 450.476 3.199 0 40 JGAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCCC2)c1 9337235 ATXBNFFKCDALSM-QHCPKHFHSA-N 457.596 3.047 0 40 JGAB CC(=O)N[C@@H](CC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1 9539625 UJJNWINCMUXUQD-IBGZPJMESA-N 493.482 3.291 0 40 JGAB COCCCN(C(=O)c1cc2c(F)cccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9634065 PFIXSUACHJQTJA-UHFFFAOYSA-N 482.537 3.204 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1 9668562 ZXHFIIRNXAZTIO-KRWDZBQOSA-N 495.557 3.311 0 40 JGAB COc1ccccc1CNC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 9669912 MUDRUVAUSDJGCF-NRFANRHFSA-N 480.590 3.438 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 9703714 QPNYLZUTXPOPJW-FQEVSTJZSA-N 456.593 3.197 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739825 CZSODIFNPKDNKV-UHFFFAOYSA-N 485.543 3.196 0 40 JGAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cccc(OC)c4)c(C)n3n2)cc1 9808953 RHGJEEHHVFVOMV-UHFFFAOYSA-N 465.535 3.081 0 40 JGAB CC(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N(C)C 12562525 VYPJDEOFRHKBAG-QHCPKHFHSA-N 493.073 3.167 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nc(-c2ccccc2Br)n[nH]1)[C@H]1CCS(=O)(=O)C1 12786638 OGJSXFNTOYDZAN-STQMWFEESA-N 487.445 3.141 0 40 JGAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1 12888147 HVAOJBHJPLHDQB-GMNCBBECSA-N 469.623 3.074 0 40 JGAB biogenic O=S(=O)(Cc1ccccc1)N1CCN(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 12895677 YWTOZCUFQSKWFE-VWLOTQADSA-N 466.603 3.241 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3ccc(N4CCCC4=O)cc3)CC2=O)cc1Cl 12994208 WJCPHWQKYGUBSX-AWEZNQCLSA-N 457.914 3.476 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccc(F)cc4)n(C)c3=S)CC2)cc1 13074318 BZDRYKFEXCPZDP-UHFFFAOYSA-N 461.588 3.030 0 40 JGAB COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13083734 LAOORRVBGGITMA-QGZVFWFLSA-N 474.521 3.012 0 40 JGAB C[C@@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 13146087 IBTNATYBOMNCHX-OXQOHEQNSA-N 473.422 3.438 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13164368 UXPCPRZPCQWTLA-NRFANRHFSA-N 471.579 3.018 0 40 JGAB COc1ccccc1CN1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@H]2CS(=O)(=O)C[C@@H]21 13654716 NRIZVRPSNJAXNI-ROUUACIJSA-N 480.011 3.058 0 40 JGAB CC(C)OCCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681423 FMZJIHFYKVOFFA-FQEVSTJZSA-N 452.960 3.228 0 40 JGAB O=C([C@H]1CN(C(=O)CCN2C(=O)CSc3ccccc32)c2ccccc2O1)N1CCCCC1 14121875 NZKHGJOGAQEYBN-OAQYLSRUSA-N 465.575 3.322 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)nn2)CC1 14199178 YUVXTIDCVNZFLP-UHFFFAOYSA-N 495.649 3.387 0 40 JGAB O=C(NCCc1ccccc1F)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 18826082 KQBKOYRMJIBYGY-UHFFFAOYSA-N 485.556 3.448 0 40 JGAB O=C(Nc1ccc(I)cc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935609 OUURWAUZQXNAAT-UHFFFAOYSA-N 474.295 3.467 0 40 JGAB CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)ccc1=O 22921076 PBLVHSGMZIGQLJ-UHFFFAOYSA-N 487.626 3.071 0 40 JGAB CCCCCN(C(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1)c1c(N)n(CCCC)c(=O)[nH]c1=O 23074337 OXTLEGFIONBNOU-UHFFFAOYSA-N 499.641 3.328 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccccc2)CC1 23136930 AODGLSATRZIHRS-UHFFFAOYSA-N 486.638 3.021 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1 23882924 HFRLHPUUACONAV-UHFFFAOYSA-N 496.029 3.014 0 40 JGAB O=C(Cc1csc(COc2ccc(F)cc2)n1)NCc1ccc(C(=O)N2CCOCC2)cc1 25342131 FWABZTJYOOUJLV-UHFFFAOYSA-N 469.538 3.193 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1cc(=O)n2c3c(sc2n1)CCCC3 32848690 DNTGJMLGSYVJSI-UHFFFAOYSA-N 466.968 3.195 0 40 JGAB C[C@@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)Nc1ccc(SC(F)F)cc1 32907153 LDLZFTXJDXXUCC-CYBMUJFWSA-N 478.521 3.282 0 40 JGAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O 33140941 ISKFJUFXLZRJSF-UHFFFAOYSA-N 461.975 3.230 0 40 JGAB O=C(CSc1cccs1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 36831494 CQAXORAGIZONOU-UHFFFAOYSA-N 450.529 3.392 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)N1CCN(Cc2ccccc2F)CC1 40038966 OCHFZIVYRNUHES-UHFFFAOYSA-N 498.628 3.485 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589507 ITTNEAHILSQPRF-JOCHJYFZSA-N 464.570 3.303 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641095 RUBVBXBPXCXEKW-NRFANRHFSA-N 468.583 3.385 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1C(N)=O 58203415 XTJQBRXRMVJDAU-RBUKOAKNSA-N 451.589 3.037 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1OC 67218122 LQNFCMVGWFSSCT-UHFFFAOYSA-N 499.976 3.243 0 40 JGAB CCOC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)C1 68762782 GJWRENBJBXNBSZ-XHDPSFHLSA-N 488.176 3.119 0 40 JGAB COc1ccc([C@H](NCC(=O)NCCNC(=O)CN[C@@H](c2ccc(OC)cc2)C(C)C)C(C)C)cc1 95939046 MXDZFCKKFLSGSU-VSGBNLITSA-N 498.668 3.210 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 100563716 UZJRBXBWJZXSIB-RDJZCZTQSA-N 476.714 3.400 0 40 JGAB COC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100950667 YCXGMQQBYLLMRS-HOCLYGCPSA-N 462.687 3.010 0 40 JGAB C[C@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 102573835 OLZCFLHZKVFRNW-DODZYUBVSA-N 466.575 3.098 0 40 JGAB COc1cc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N([C@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc(OC)c1OC 102737850 CIAZDMDMKCZFTF-JEILFUBRSA-N 487.475 3.077 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 138806198 OWEYMFZSLUOFEN-LJQANCHMSA-N 452.507 3.343 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222914444 CRNNTMMJKHYODN-NRFANRHFSA-N 473.639 3.055 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223052747 FQMASIGUKMNHIL-DEOSSOPVSA-N 481.618 3.322 0 40 JGAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223098213 HCTKSMBXJGYIDI-RUZDIDTESA-N 493.629 3.229 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)cc1C(=O)NC(C)C 223599194 VBXJAMBIQWOSAA-UHFFFAOYSA-N 472.567 3.485 0 40 JGAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 223772711 NDVMOQSSSXGNAD-CQSZACIVSA-N 466.385 3.390 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223815894 FGTSDXJRBJRYPV-BDTNDASRSA-N 471.573 3.191 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223882585 UYIUVTHWFDUOIC-ORAYPTAESA-N 491.006 3.305 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 224086413 JQFGEHWZJLPLET-IBGZPJMESA-N 494.057 3.482 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224332190 JNMJFFUKPVBMQO-IBGZPJMESA-N 496.029 3.058 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 224476750 GUKRMTSIXPKNDT-UHFFFAOYSA-N 494.620 3.252 0 40 JGAB Cc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1 224542277 UWXUQDAYJYUGRH-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21 224570163 PLTGULQAPOWXPY-INIZCTEOSA-N 464.956 3.414 0 40 JGAB CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)s1 224973266 UWHIXRJFSRLSFR-UHFFFAOYSA-N 456.600 3.253 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225198319 ZAHQXEDQURCNMH-OVQGTLEDSA-N 474.001 3.313 0 40 JGAB COc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC 225525626 JNLHSYSQGUSFAI-FQEVSTJZSA-N 460.596 3.162 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225565328 DOKJCSVCDHOBOY-NZQKXSOJSA-N 473.639 3.483 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 225797831 JZAZBNRGYBNQLS-UHFFFAOYSA-N 496.010 3.228 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 248059375 CQUWUNJXPABNAW-FUHWJXTLSA-N 494.013 3.350 0 40 JGAB Cc1ccc(NC(=O)COc2cccc(/C=c3\sc4nc(-c5ccncc5)nn4c3=O)c2)cc1 256055943 ZZPLYWWGEBENJP-STZFKDTASA-N 469.526 3.087 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)c2ccc(C(=O)O)cc2)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257331274 XSCJBHJRMDPMSQ-NGSHPTGOSA-N 496.510 3.474 0 40 JGAB CC(C)OCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408591604 ITCJISLSIAMZMW-HXUWFJFHSA-N 483.428 3.270 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCN(C)C2 408616119 WCAQJBPFGUICGU-CYBMUJFWSA-N 485.587 3.212 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408635774 AVAFGUSUBAXWKJ-UHFFFAOYSA-N 466.987 3.009 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 408674523 ZYHXXDVTINOHBB-QCWJHFFHSA-N 456.498 3.265 0 40 JGAB CCc1ccc(NC(SCC(=O)Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376162 VIBVUAJXBNNBOZ-UHFFFAOYSA-N 470.526 3.434 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cnc[nH]3)CCO2)ccc1Cl 585286216 NLQACPLLIJDPDY-QHCPKHFHSA-N 460.962 3.064 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCOCC2)C1 2037905431 DPSPWEWFJMFDDL-AREMUKBSSA-N 452.551 3.246 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2OC)cc1 784420 RKYGPYQOWJJSBB-UHFFFAOYSA-N 484.530 3.309 0 40 JGAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)CC2)c1 1351099 VWFACAVLJDFLQP-NRFANRHFSA-N 491.679 3.377 0 40 JGAB Cc1ccc(C)c(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5NC(=S)N4C3=O)CC2)c1 2966785 BSDYWNORRVVMCE-FQEVSTJZSA-N 461.591 3.100 0 40 JGAB O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1 3358902 WVPYFBQGQQSDQD-UHFFFAOYSA-N 459.336 3.385 0 40 JGAB Cn1c(N)c(C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(C)c1=O 3359204 YQRXFDOVJGZJMV-UHFFFAOYSA-N 494.507 3.074 0 40 JGAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 6546504 UJEGVGXAONEETB-QFIPXVFZSA-N 466.563 3.295 0 40 JGAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]12 8452046 ZZGFPBLZZWMEIN-RHMWETHNSA-N 465.160 3.491 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)Cc1ccccc1 8691190 QDVUZUUIINDPPR-HSZRJFAPSA-N 452.551 3.167 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 8755777 SAWWFSKVHIYWAB-SANMLTNESA-N 488.475 3.246 0 40 JGAB C[C@]12C(=O)N(c3ccccc3C(=O)NCCCn3ccnc3)C(=O)N1CCc1c2[nH]c2ccccc12 8918174 FCBYICPKNIPZNQ-MHZLTWQESA-N 482.544 3.425 0 40 JGAB biogenic Cc1ccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)NCc1ccccc1 8940111 KCUHXBGVZIMJOK-OAQYLSRUSA-N 466.559 3.386 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)s1 9223115 GQWDKBBJGKCQOP-VWLOTQADSA-N 499.589 3.222 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9258019 DYIMHLLCDKFMKQ-UHFFFAOYSA-N 485.540 3.302 0 40 JGAB C[C@H](Sc1nnc([C@H](C)NC(=O)c2ccccc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9264010 NXXIZPSXHRWRJC-KBPBESRZSA-N 453.524 3.154 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC[C@@H]1c1cccs1 9337424 QQMVEZFXEPRBEJ-GOSISDBHSA-N 462.593 3.284 0 40 JGAB C[C@@H](NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 9439495 VMBMYQUGZFEHHV-LJQANCHMSA-N 458.580 3.214 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1 9588692 RLOJTSIWDWHLEO-UHFFFAOYSA-N 490.632 3.412 0 40 JGAB COc1ccc(NCC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9616615 GWIQXMYGLICFMZ-QGZVFWFLSA-N 491.635 3.046 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3)n2C)ccc1Cl 9631265 IHDXNZSVFRXJCD-UHFFFAOYSA-N 465.988 3.117 0 40 JGAB COc1c(C)cc(S(=O)(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)c(C)c1C 9661063 XVHPMTVSVRPCQG-UHFFFAOYSA-N 461.971 3.476 0 40 JGAB Cc1ccc(C)c(OCCC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 9671994 PPWBKVDPAKSAJA-LJQANCHMSA-N 451.523 3.441 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1 9724356 HNDCGUKJUPOIAD-VWLOTQADSA-N 498.587 3.292 0 40 JGAB COc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)NC1CC1 9725349 IMUMRJODBWPTSU-UHFFFAOYSA-N 468.579 3.211 0 40 JGAB Cn1nnnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C(F)(F)F 9747568 XPIFRDWITLGGAL-UHFFFAOYSA-N 467.458 3.124 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(N2CCCCC2)cc1 9752743 CYCXROLQQVXODC-UHFFFAOYSA-N 463.365 3.468 0 40 JGAB O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1ccc2c(c1)OCO2 10186720 DXRVIJUMZOTZBI-UHFFFAOYSA-N 450.520 3.025 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2 10187018 VWCDSIQIRDBDMB-ZDUSSCGKSA-N 454.595 3.267 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1c(C)cccc12 10335523 ODMUHAKSJURVQI-JOCHJYFZSA-N 472.954 3.229 0 40 JGAB Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Br 10916747 KIXWYELHJMHBBU-UHFFFAOYSA-N 467.385 3.350 0 40 JGAB C[C@H]1CCc2nc3ccccc3c(C(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)c2C1 12553500 LPBXGPNSVCLNHN-FQEVSTJZSA-N 456.590 3.434 0 40 JGAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)ccc2N1 12561197 OVGAKUXCVWPSGA-UHFFFAOYSA-N 479.514 3.031 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2cc3c(cc2OC)C[C@@H](C)O3)NC(=O)N[C@H]1c1ccc(C)o1 12773708 ZTFDBPGNAYQPOR-MIPWSDJKSA-N 496.516 3.348 0 40 JGAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1Br 12776998 VYRRIVYUIQLSCO-UHFFFAOYSA-N 467.385 3.221 0 40 JGAB O=C(Nc1nc2ccccc2[nH]1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12793470 WSHPAJHNIHDXNR-UHFFFAOYSA-N 450.476 3.387 0 40 JGAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(Br)cc1Cl 12797183 JYJLWSDKVRQLEG-ZDUSSCGKSA-N 461.765 3.323 0 40 JGAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12811760 PPCKZCDLVNBXKH-MRXNPFEDSA-N 499.456 3.285 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc(C(=O)N(C)C)c1C 12871613 FOJHSLLQSYMRRM-UHFFFAOYSA-N 471.535 3.141 0 40 JGAB CC(C)CCNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 12887980 WZFJFCNMZVBIJE-DQLWACAZSA-N 458.562 3.305 0 40 JGAB biogenic CC(=O)NCc1ccc(-c2csc(NC(=O)CN3C(=O)[C@@H](C)Oc4ccccc43)n2)cc1 12919179 MALNRZWAYMAGDA-CQSZACIVSA-N 450.520 3.199 0 40 JGAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12926814 AYASQJTVXIBYKV-UHFFFAOYSA-N 467.035 3.275 0 40 JGAB O=C(CNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)Nc1ccccc1Br 12937640 HDVKFEXTZBCCPY-UHFFFAOYSA-N 480.309 3.334 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)cc1 12989041 NNZPOOJCCCIJPT-UHFFFAOYSA-N 457.577 3.356 0 40 JGAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccc(OCCC(C)C)cc3)CC2)c1 13000215 BHHDZVIACPDIRG-UHFFFAOYSA-N 480.608 3.106 0 40 JGAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13030064 MIMPCKHBWCDEDI-KBMIEXCESA-N 479.556 3.378 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)n(-c2ccccc2)n1 13062650 AGGVOGKZZKLWIK-UHFFFAOYSA-N 463.519 3.002 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cc3ccccc3)CC2)cc1OC 13110113 PTDUZJZUEVDLMG-UHFFFAOYSA-N 480.586 3.441 0 40 JGAB CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1C 13114714 WDYVWUSPLVJCFP-UHFFFAOYSA-N 490.607 3.171 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 13498552 YMWXXSFWEUXHEA-HSZRJFAPSA-N 478.553 3.379 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509040 LJWQQGNHFHNQBQ-XMMPIXPASA-N 479.487 3.247 0 40 JGAB Cc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13625966 XNAGDQKPNMTSFV-INIZCTEOSA-N 469.490 3.500 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)cc1 13729502 PEZXIAMJIZKUKV-UHFFFAOYSA-N 454.523 3.447 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cccnc34)CC2)cc1 14516972 JTGVRMGJKXYBMU-UHFFFAOYSA-N 467.547 3.451 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@@H](NCC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 15023278 CWORZTZRSSZOOP-JOCHJYFZSA-N 451.571 3.020 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15969569 PEHXKEXIPRFYND-TUAOVVRQSA-N 490.563 3.374 0 40 JGAB biogenic CCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 16013991 GHHFKXUOXBFTTK-HDICACEKSA-N 487.622 3.293 0 40 JGAB COc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nc3ccccc32)cc1 16050578 WBTZKUUELGPORV-UHFFFAOYSA-N 479.562 3.412 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C[C@H](C)O1 18111083 IHUUKZXONGVKJA-IRXDYDNUSA-N 498.070 3.157 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)S(C)(=O)=O)cc1 19925942 KMXPTMBKVPRROH-UHFFFAOYSA-N 473.624 3.437 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)N(C)C)c1 20244665 DQHJULMJTHULBF-UHFFFAOYSA-N 456.033 3.478 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 22428863 NZNXCMCWGDOYGK-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1 22706421 VQLMVLSBBYPGBC-GOSISDBHSA-N 470.503 3.091 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F 23907928 QHTTXGKLUMNLMZ-NRFANRHFSA-N 481.496 3.362 0 40 JGAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(CCOc2ccccc2)CC1 23909429 NDEBRMKUDRZADI-UHFFFAOYSA-N 468.557 3.282 0 40 JGAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCC(=O)O 27531946 TXSFAPHKQWPAFN-IUXPMGMMSA-N 475.320 3.082 0 40 JGAB O=C(NCC(F)(F)F)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 30133313 NSBUPVDIYHXJTN-UHFFFAOYSA-N 469.485 3.018 0 40 JGAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)[C@H]1CC(=O)N(Cc2ccccn2)C1 31604222 RCPROXHCVLBIEE-QHCPKHFHSA-N 469.589 3.391 0 40 JGAB CCOC(=O)c1cnc(SCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)nc1N 32950568 CRLAUJOLXYSKGA-UHFFFAOYSA-N 453.524 3.013 0 40 JGAB CCOc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)cc1 38487204 LKJXWGPEWYKDAS-UHFFFAOYSA-N 456.506 3.465 0 40 JGAB CCOc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3-c2ccccc2)cc1 39702266 WYLZVZARRYAGCG-UHFFFAOYSA-N 459.554 3.072 0 40 JGAB CCCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)[C@H]1CCS(=O)(=O)C1 40025763 LAPORNCIIRKIFW-NRFANRHFSA-N 484.684 3.027 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 44902029 HDCBCDNKXKMRTC-UHFFFAOYSA-N 495.395 3.401 0 40 JGAB O=C(Cn1c(=O)n(CCc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)c1ccccc1 57354860 ITYUNFFVDSPSRG-UHFFFAOYSA-N 452.470 3.339 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985303 CRRFCLLUAFVHFC-JOCHJYFZSA-N 454.504 3.299 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)NCCSc1ccc(Cl)cc1)O2 64988542 XWOKVQUGQMFYRD-IBGZPJMESA-N 455.001 3.474 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)N1CCN(c2ccc(F)cc2)CC1 67218692 FVZKHOIDZPCLCD-UHFFFAOYSA-N 498.605 3.017 0 40 JGAB CCOc1ccc(NC2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)cc1 100209933 DMOBRLCLFXRDPZ-JOCHJYFZSA-N 451.523 3.080 0 40 JGAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2C 100820999 GIGIQONPIKAQJR-WCWDXBQESA-N 487.603 3.188 0 40 JGAB Cn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 101160563 ZZQHEXKESYVVMC-UHFFFAOYSA-N 482.562 3.459 0 40 JGAB COC(=O)C1=C(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)S[C@H]2CCCCC[C@@H]12 102774614 NKZBMHHUAQUKHT-CUSZFKRNSA-N 459.637 3.222 0 40 JGAB Cc1ccc(-c2csc3ncn(NC(=O)CCN4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(=O)c23)cc1 102905327 PNWQYSBVKALDHO-IAGOWNOFSA-N 464.547 3.069 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222846383 DSRMIEBSTVCWTD-UHFFFAOYSA-N 471.623 3.357 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224281062 KMYUTKMWORYIKK-HXUWFJFHSA-N 480.030 3.358 0 40 JGAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224580409 QUFQQWNOCKOYEI-JOCHJYFZSA-N 494.057 3.342 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224625306 FYSVIBLFRMWWIR-QFIPXVFZSA-N 499.633 3.109 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 224645339 IZUHBSMTHSMGFP-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1cccc(Br)c1 224675154 CGGZPOGSFZNEKX-UHFFFAOYSA-N 473.364 3.330 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)s1 224752131 UTCLVABXNUVXOW-UHFFFAOYSA-N 468.564 3.071 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1 225004657 LBDXEKRDZZTZSU-UHFFFAOYSA-N 460.581 3.046 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)cc1)S(C)(=O)=O 225048697 NHUUVRRPAKESCG-OAHLLOKOSA-N 453.973 3.437 0 40 JGAB CC(C)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1 225357405 OETHNQQPFXFVHA-UHFFFAOYSA-N 490.076 3.128 0 40 JGAB Cc1c(CCC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cnn1C 257326555 WXQFXFPGRVJSQM-URXFXBBRSA-N 470.589 3.499 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260704531 AYNYZLBVLPYGRM-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260710302 CGCVHPVUUSWCSL-GOSISDBHSA-N 480.030 3.356 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1Cl 260793403 JDAVUGHUECBSRY-QGZVFWFLSA-N 481.014 3.368 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260878673 BULQVYNQKNLEHD-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260884821 JTAYHRKGSMWRGC-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260949431 JRSBIICVWRKZEY-LJQANCHMSA-N 489.638 3.102 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@@H](C)COC)S(=O)(=O)c2ccc(SC)cc2)cc1 408629617 FEOYLXKEESXXPG-INIZCTEOSA-N 452.598 3.154 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 408658889 JEDLLKMFXNDFIK-QXUYJFJKSA-N 478.932 3.240 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)cc1 409167579 IQWUYHYYBVAUMT-QKLQHJQFSA-N 473.643 3.248 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 409311579 AXHLYCPOQRLKDM-UHFFFAOYSA-N 468.531 3.311 0 40 JGAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409375242 HPOPAKXMUZNXTL-QGZVFWFLSA-N 455.902 3.241 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C=C2 524735768 XVBDPLXOODAQGD-RMKNXTFCSA-N 475.589 3.307 0 40 JGAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H]1c1cnccn1 643558524 OIWNNZYAPNOOPS-XMMPIXPASA-N 491.636 3.144 0 40 JGAB C[C@H]1CC[C@H](C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)CC1 2055747056 AXFRNZHEQZOOAC-NFHWZJRKSA-N 461.610 3.482 0 40 JGAB COc1ccc(CN[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](O)[C@H]2c2cnc(C(C)C)[nH]2)cc1 2332241961 WLQWNAFSHITEDS-WREZULKGSA-N 462.594 3.481 0 40 JGAB COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(OC)c1O 819292 IIMSPWSORFCHHK-UHFFFAOYSA-N 457.546 3.109 0 40 JGAB O=S(=O)(c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 3415085 WXRWNACRTCLQIW-UHFFFAOYSA-N 474.935 3.116 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3456205 QZSLEIHTZKQFMX-SANMLTNESA-N 470.533 3.004 0 40 JGAB CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1 6600038 KZOIPCMPTDRYQA-KRWDZBQOSA-N 496.033 3.002 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8763264 QTVUBMPENQDNMY-PCSAXWRKSA-N 450.516 3.065 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9076324 JGCJTZYXXRWQMW-WSOYEBOPSA-N 495.491 3.185 0 40 JGAB COc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(OC)c2)cc1 9344758 NSIDYRCMYGCETQ-OALUTQOASA-N 462.593 3.030 0 40 JGAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9477458 YIHGCAKDGSIWTM-OAQYLSRUSA-N 498.674 3.150 0 40 JGAB Nc1nc(SCC(=O)Nc2nc3ccccc3s2)[nH]c(=O)c1NC(=O)c1ccccc1F 9518098 OJWARPIVIAXJAR-UHFFFAOYSA-N 470.511 3.084 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)c3cccs3)CC2)n1 9646039 MKCBDVRDGYXOCJ-UHFFFAOYSA-N 466.567 3.417 0 40 JGAB CCc1cccc(C)c1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=O)[C@H]21 9675077 HMPPVNWBTLSFMB-UXHICEINSA-N 455.902 3.151 0 40 JGAB C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 9703910 KGCXJNBJUURJON-OAHLLOKOSA-N 472.453 3.442 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 9725015 BQBZZHPYJAXSQX-UHFFFAOYSA-N 466.519 3.476 0 40 JGAB Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)Nc2ccc(OC(F)(F)F)cc2)CCCC3)n1 9828809 MJOOTFYNTJZKRG-UHFFFAOYSA-N 461.444 3.462 0 40 JGAB Cn1nc(C(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccco2)ccc1=O 9983525 SIAUOVGSCJJLGW-UHFFFAOYSA-N 468.819 3.327 0 40 JGAB CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCCO3 10066931 KMAFYKGISKJXHE-UHFFFAOYSA-N 494.573 3.039 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)o2)cc1C 10129915 ZZNGWYKPDFHYNT-IRXDYDNUSA-N 470.551 3.404 0 40 JGAB COCCCNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 10299716 OEJJGRHIFDLGIK-UHFFFAOYSA-N 454.976 3.313 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)CC2)cc1 10656285 CWDGLKJPBCUSNY-QFIPXVFZSA-N 470.570 3.174 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 11336665 IPJXQGVXCQKIPA-XKGZKEIXSA-N 450.601 3.410 0 40 JGAB C[C@H](OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1)C(=O)NC(N)=O 11517865 QPEUNNXZYUOIKK-AWEZNQCLSA-N 461.453 3.026 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)CC2)cc1C 11546805 GHRJLHHAHQTTRE-QFIPXVFZSA-N 499.681 3.428 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)cc1OC 12480671 MNYMODGRFGPAHM-UHFFFAOYSA-N 498.971 3.103 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12497956 PUFMKGQDADJRKF-MSZDEVHKSA-N 482.508 3.149 0 40 JGAB Cc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 12608064 UWWFLMRZQYVFDH-UHFFFAOYSA-N 470.639 3.103 0 40 JGAB Cc1sc2ncnc(N3CCC(C(=O)N(CC(C)C)[C@H]4CCS(=O)(=O)C4)CC3)c2c1C 12794945 BJJRXRFSCDATPB-SFHVURJKSA-N 464.657 3.196 0 40 JGAB C[C@H]1CN(CCNC(=O)[C@@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)C[C@@H](C)O1 12807186 ADAHYFAXJWCJBE-IXDOHACOSA-N 486.663 3.499 0 40 JGAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)c1 13012832 BMLMTZSYBGSQPT-VWLOTQADSA-N 485.650 3.004 0 40 JGAB CCOc1ccccc1[C@@H](C(=O)NCCOC)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509216 ZSYMMIZPJRYKTL-SANMLTNESA-N 487.560 3.367 0 40 JGAB COCCNC(=O)[C@@H](c1cccnc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13509344 SACZVHUCXSZYMK-XMMPIXPASA-N 492.967 3.012 0 40 JGAB COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Cl)cc3C=C[C@H]21 13654748 YNZGIKOANAYCRQ-CIAFKFPVSA-N 450.922 3.445 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14246388 OWPADIYLGAPRQM-NRFANRHFSA-N 489.981 3.264 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)cc2)C[C@H](C)O1 16229136 WFNJUHCXGNVFMU-HOTGVXAUSA-N 494.997 3.480 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1Br 17266412 DOQLIJRGWSMEBC-AWEZNQCLSA-N 463.328 3.478 0 40 JGAB Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c(C)n1Cc1ccco1 17601387 ITPNQEWBXKJLEV-UHFFFAOYSA-N 470.547 3.498 0 40 JGAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 20245720 WCATZUWOVVXYRQ-UHFFFAOYSA-N 458.584 3.244 0 40 JGAB CSc1nc(NC[C@@H](C)O)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20439382 GGUGVHVULAWERQ-GFCCVEGCSA-N 475.640 3.442 0 40 JGAB O=C(COCc1cc(-c2ccc(F)cc2)on1)NCCCN1CCN(Cc2ccccc2)CC1 20522583 HMYLHTJWTKKILN-UHFFFAOYSA-N 466.557 3.321 0 40 JGAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2ncnc3c2cnn3C)CC1 21132836 RNRRVAMPTIDTNP-UHFFFAOYSA-N 455.881 3.082 0 40 JGAB CCN(CC)[C@H](CNC(=O)c1ccc(OC)c(S(=O)(=O)N(CC)CC)c1)Cc1ccccc1 23172838 CLKDAODOZDTWFD-QFIPXVFZSA-N 475.655 3.409 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 23921946 KIAZDUWVTZDUFN-INIZCTEOSA-N 470.620 3.256 0 40 JGAB O=S(=O)(CCn1cnc2ccccc21)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24706141 XGPGJEMEJCSNCH-UHFFFAOYSA-N 473.908 3.256 0 40 JGAB COc1cc([C@@H]2SCC(=O)N2c2ccc(C)cc2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 32594606 QYMUNIXFJOAJAL-UTKZUKDTSA-N 472.544 3.429 0 40 JGAB CCOC(=O)c1c(C)oc2ccc(OCC(=O)Nc3ccc(OC)c(S(=O)(=O)N(C)C)c3)cc12 32810283 LBECJHPBJMQSNO-UHFFFAOYSA-N 490.534 3.194 0 40 JGAB Cc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)n2)cc1F 32898779 SGLOPSFFNRUGQJ-INIZCTEOSA-N 465.437 3.316 0 40 JGAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)c(OC)c1 33331779 SUDLVTVIHNJILE-UHFFFAOYSA-N 496.589 3.497 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(CC(=O)N4C[C@H](C)C[C@@H](C)C4)CC3)cc(C3CC3)nc21 35349107 YRZMTTXUZWECIU-RTBURBONSA-N 466.630 3.152 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2OC)c1 35526403 BOYVFSCTICKTQQ-UHFFFAOYSA-N 492.531 3.004 0 40 JGAB COc1ccccc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O 36392145 WXISZDOXCDWHFW-UWJYYQICSA-N 458.580 3.363 0 40 JGAB O=C(/C=C/c1cccc(C(F)(F)F)c1)NCc1ccccc1S(=O)(=O)N1CCOCC1 36393922 WJKRWQMFZFQJAE-CMDGGOBGSA-N 454.470 3.056 0 40 JGAB COc1cc(NC(=O)CC[C@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)cc(OC)c1OC 36569534 BIXCAKTWYQFXEA-LJQANCHMSA-N 480.521 3.280 0 40 JGAB biogenic Cc1cc(CSc2ncccc2C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)no1 40069400 MBPXTMOLKVXXHB-UHFFFAOYSA-N 460.581 3.287 0 40 JGAB CCCNC(=O)C1CCN(c2ccc(SCC(=O)Nc3ccccc3C(=O)OCC)nn2)CC1 49002933 AOYYJCNOCGZJPY-UHFFFAOYSA-N 485.610 3.127 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3ccccc32)c(OC)c1 51316079 DTBMINJGKOWBSM-UHFFFAOYSA-N 459.502 3.425 0 40 JGAB Cc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 57503512 HXZHOQWMMYPOOO-UHFFFAOYSA-N 454.490 3.146 0 40 JGAB COc1cc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(C)=O)c(O)n2)cc(OC)c1 64774694 IBWPCIVDSKYOGT-LBPRGKRZSA-N 469.523 3.339 0 40 JGAB CCCCc1nc2cc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)ccc2[nH]1 68769597 GYPOJAKNDLICHY-UHFFFAOYSA-N 486.594 3.116 0 40 JGAB CSCC[C@H](NC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12)c1nnc2ccccn12 96118065 JVPQARGVROGTSG-SFHVURJKSA-N 450.568 3.173 0 40 JGAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC 96336072 JWIXNXQCQKYGCT-QPPBQGQZSA-N 495.484 3.277 0 40 JGAB CCn1c(CN[C@H](C)c2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 97981904 ZNLKICMHQGEOCW-OAHLLOKOSA-N 464.538 3.206 0 40 JGAB O=C(N/C(=C\c1ccccc1F)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1 100392491 UHUJDYKZGWMXOP-NQYYGDQVSA-N 457.505 3.404 0 40 JGAB biogenic,in-vitro Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc1)n2C 100819167 YKMONISSYXTEKV-IIHRVRTASA-N 473.620 3.396 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Cl)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 101477791 YNZGIKOANAYCRQ-KJJMTIBFSA-N 450.922 3.445 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102086861 HMYWBRBJUJRDKB-CGEOHKGJSA-N 472.541 3.307 0 40 JGAB CN(C)C(=O)[C@@H]1[C@H]2NC(=S)N(Cc3ccc4c(c3)OCO4)[C@@]1(C)Oc1ccc(Cl)cc12 106811894 BBRMOHBGZKMLOU-IPJJNNNSSA-N 459.955 3.313 0 40 JGAB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2OC)C1=O 205751112 LWIOTGIIVYAZAG-ONNFQVAWSA-N 465.119 3.430 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222603689 DWLNLFWNTWKTAN-HNNXBMFYSA-N 488.516 3.083 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223421856 CZGYJADPLLEDMD-HXUWFJFHSA-N 495.592 3.453 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 223465206 JUXOVVYBTAONMD-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223934996 HYRZOPCKSHZCEF-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224580484 RNPMERDGCNJSGB-QHCPKHFHSA-N 494.057 3.342 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCO2 224827304 LZVRZXKETWGFPC-UHFFFAOYSA-N 487.622 3.264 0 40 JGAB CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224838593 ZJMNGXIXQAGXTA-UHFFFAOYSA-N 480.030 3.337 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502580 ZAQCFNVIPQERQY-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1OC 225921469 MRYLGHYWNJKTET-HXUWFJFHSA-N 460.596 3.080 0 40 JGAB CCc1ccc2nc(O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@H]4C3)cc2c1 253616938 VTVZYZKXLPNBMT-WIOPSUGQSA-N 469.593 3.407 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)cc1)S(C)(=O)=O 260746092 RMTJWFHULRKNAP-FOIQADDNSA-N 450.557 3.134 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260940513 IQEYDXRHHOERGP-PMACEKPBSA-N 489.638 3.102 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260995670 QSGSOZYHHFPWFL-LJQANCHMSA-N 459.612 3.093 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260999074 RGUBSRGSPIQNEK-OFNKIYASSA-N 473.639 3.483 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261035779 XXRBQJQEBIRPKY-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408577930 JLOKYYBJNSMANA-OFNKIYASSA-N 479.577 3.223 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1 408658752 IPLZQCXBLURNJH-PNDGYVOYSA-N 460.486 3.386 0 40 JGAB COc1cnc(C(=O)N2C[C@@H](c3ccnn3C(C)C)[C@]3(CCCN(Cc4ccccc4)C3=O)C2)nc1 585106440 HGTHHBZNWRBJGW-CUNXSJBXSA-N 488.592 3.311 0 40 JGAB COc1cnc(C(=O)N2C[C@@H](c3ccnn3C(C)C)[C@@]3(CCCN(Cc4ccccc4)C3=O)C2)nc1 585106441 HGTHHBZNWRBJGW-WXVAWEFUSA-N 488.592 3.311 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCCC3)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 585274159 WWFUUCLLTIGNJK-LJAQVGFWSA-N 495.664 3.334 0 40 JGAB O=C(CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12)Nc1cccc(F)c1 1325750 ZHAAZNVJWOATHM-UHFFFAOYSA-N 452.515 3.176 0 40 JGAB Cc1cc(C)nc(SCC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2cccnc2)n1 1405819 NFMZBMFBGYWNTP-UHFFFAOYSA-N 464.595 3.314 0 40 JGAB CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21 3498596 VKTXJWZOKWXDQS-UHFFFAOYSA-N 472.636 3.318 0 40 JGAB CCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 4208924 NDDAWUSTLCTUEL-NRFANRHFSA-N 499.511 3.398 0 40 JGAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)Nc5ccccc5)CO[C@H]34)n2)cc1 5397485 RERHASVOCQZGKO-FNAHDJPLSA-N 463.563 3.086 0 40 JGAB biogenic,in-vitro COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NC(C)C)nc(C)n2)cc1OC 8622969 WGKDAOWHOHFERD-SXLOBPIMSA-N 453.587 3.355 0 40 JGAB biogenic,in-vitro C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NCc1ccc2c(c1)OCO2 8629860 JDLYRXHVNKUXHS-GFCCVEGCSA-N 474.922 3.261 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3ccccc3=O)ccc2N2CCCCC2)cc1 8710297 VWCDUUSKGGTZAU-UHFFFAOYSA-N 496.589 3.287 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNC(=O)c2ccccc2)cc1 8774384 YRMROVDOYAKCSP-DEOSSOPVSA-N 471.513 3.346 0 40 JGAB aggregator Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O 8774914 FHFDQEPXKZVEOI-UHFFFAOYSA-N 462.941 3.271 0 40 JGAB COCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@@H]1CCCO1)C(=S)N[C@H]2c1ccccc1 8877885 NNWVVUBJPMZOIY-PMVMPFDFSA-N 478.618 3.085 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1 9097056 MZADSHFOVMCFMS-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)cc1 9124984 DRURVKFCRYPQRF-UHFFFAOYSA-N 476.533 3.465 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)cc2)cc1 9128379 PEIRJRHDGGITNU-UHFFFAOYSA-N 460.533 3.152 0 40 JGAB CCOC(=O)c1cc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc(C(=O)OCC)c1 9282877 WLGKBUMQGKFQLR-AOMKIAJQSA-N 451.541 3.177 0 40 JGAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 9332350 WASNZCDMELQKKI-ZLNRFVROSA-N 474.469 3.239 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)s2)cc1 9364231 IPJDTWDAZFHLSI-UHFFFAOYSA-N 491.620 3.080 0 40 JGAB CN(CC(=O)Nc1ccccc1Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 9439347 GGMFNDMVGKXHBG-UHFFFAOYSA-N 452.532 3.308 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9463456 KXVCLTPLRXKZLR-NRFANRHFSA-N 457.552 3.308 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc(N2CCCC2=O)cc1 9516508 CEBVJUJJVZBSBP-UHFFFAOYSA-N 496.568 3.101 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1 9578326 IVISAXKMSJWHJQ-UHFFFAOYSA-N 496.980 3.490 0 40 JGAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 9599658 KBJUBOAXUABKHZ-OAHLLOKOSA-N 489.575 3.119 0 40 JGAB O=S(=O)(c1ccc(Sc2nc(C(F)(F)F)nc3ccccc23)nc1)N1CCOCC1 9741021 IRXYBHKINYOCFK-UHFFFAOYSA-N 456.471 3.216 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 9863351 MASDRCKVJCUSBS-IBVKSMDESA-N 463.534 3.287 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10330565 VGZOPDOULWCQKO-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1C)c1c(C)cccc12 10335537 QOZKURHIIURRAN-XMMPIXPASA-N 466.563 3.274 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)o1 12052268 VTEXVIRJPXGUEA-UHFFFAOYSA-N 474.564 3.076 0 40 JGAB Cc1oc2cc(O[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccccc1 12599313 BPLHKQYVCSLOGX-WMZOPIPTSA-N 455.532 3.181 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CSc1nnc(-c2ccco2)n1CC 12892818 FDQRHQXXORTOTH-UHFFFAOYSA-N 470.555 3.096 0 40 JGAB C[C@H]1Cc2cc(C(=O)NCC(=O)Nc3cc(Cl)ccc3Cl)ccc2N1S(C)(=O)=O 12939253 VUPUAOPDIFJPRN-NSHDSACASA-N 456.351 3.073 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1C 13109031 LQILWPGMRCKYGI-UHFFFAOYSA-N 457.577 3.212 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3N=C(c4ccc(C)cc4)C[C@H]3c3ccco3)C2=O)cc1 13112652 VCJZGABXULWGTC-NRFANRHFSA-N 486.484 3.270 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508870 MITUKALWQTUJHN-SANMLTNESA-N 489.551 3.412 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13509189 REBGPHQJJRVDCH-XMMPIXPASA-N 493.589 3.034 0 40 JGAB CCN(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@H]1CCS(=O)(=O)C1 13527528 DETVZPJTBMDZDB-HNNXBMFYSA-N 458.561 3.156 0 40 JGAB Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1NS(=O)(=O)c1ccccc1 13678863 MPZGYWPDHLLMLO-UHFFFAOYSA-N 493.585 3.483 0 40 JGAB NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679012 MKAZHIXMOULFOO-CQSZACIVSA-N 470.378 3.273 0 40 JGAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1 13768375 OZBIGDJKNBHLCF-ZFWWWQNUSA-N 462.593 3.051 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19568148 MVESHVYWCBJZLI-DHLKQENFSA-N 470.577 3.458 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)nc2)cc1OC 20259019 MGOMEJZHWGLRQY-UHFFFAOYSA-N 493.560 3.061 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 20757576 XMLKRHTXDCOGTH-SYSCDERTSA-N 456.546 3.238 0 40 JGAB biogenic COc1ccc(C2=NN(C(=O)COC(=O)c3ccccc3NCCO)[C@@H](c3ccco3)C2)cc1 21170364 HGDVJILXRWDHFS-JOCHJYFZSA-N 463.490 3.227 0 40 JGAB COc1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1OC 21785941 UKIUITNRBYRXJU-GOSISDBHSA-N 456.520 3.188 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1C 22268596 OFDKJDFREJQHJW-QFIPXVFZSA-N 462.612 3.215 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3ccnc3)CC2)cc1 22515232 YKBWRMNOQNEIIU-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)c1 22781320 YDGFLJZKQARLNA-UHFFFAOYSA-N 489.620 3.410 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 22997727 YEZGMKPFBOTNRV-HXUWFJFHSA-N 457.527 3.331 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(C)o3)N3CCOCC3)c2)cc1 23967903 PPYCFZNOHXAORG-HSZRJFAPSA-N 499.589 3.201 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCOCC2)cc1 23989909 XXBJPBAGPBGQJH-QPPBQGQZSA-N 466.582 3.129 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 24389515 DINMUPVATHEYDS-QFIPXVFZSA-N 462.015 3.405 0 40 JGAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(N5CCOCC5)nc4)c23)C1 24528629 ROTRDTSQSCORDA-GOSISDBHSA-N 494.665 3.492 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 25258692 UCOBVUBNBHIPRA-FQEVSTJZSA-N 471.604 3.415 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 26115236 CUMLLQBJYHCTML-UHFFFAOYSA-N 492.575 3.019 0 40 JGAB O=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 29756034 IHCKQRKIUXAEJT-AWEZNQCLSA-N 454.884 3.109 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 32808586 ZOBLGNCUITVPKJ-UHFFFAOYSA-N 462.955 3.489 0 40 JGAB O=C(c1cn2c3c(cc(Br)cc3c1=O)CC2)N1CCN(c2ccccc2F)CC1 33089007 PKGXSEMCOLYIRI-UHFFFAOYSA-N 456.315 3.422 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 33937328 SVGGPUVIQPXLAR-AOHZBQACSA-N 480.613 3.380 0 40 JGAB O=C(CN1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1)Nc1ccc(F)cc1 35400100 LGIJGXJOHCEAHL-IBGZPJMESA-N 486.975 3.114 0 40 JGAB Cc1nonc1CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1 36353813 AURFAJSYINRHCE-DEOSSOPVSA-N 489.532 3.023 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 38755860 XFPWKSVTAWQHPB-LJQANCHMSA-N 487.622 3.200 0 40 JGAB CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1 39985347 UWDWGEDJAXIFFS-UHFFFAOYSA-N 457.346 3.116 0 40 JGAB COC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2ccc(C3SCCCS3)cc2)c1 40115316 AZQYQGXVODIWFQ-UHFFFAOYSA-N 466.606 3.259 0 40 JGAB CC(C)[C@H](C)[C@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 43068599 IXVMHGVQKLDRKH-LPVXHYMXSA-N 480.686 3.390 0 40 JGAB in-man CCOC(=O)[C@H](NCC(=O)NCc1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 58162016 LHZCHKJBLNVUFR-XMMPIXPASA-N 466.534 3.376 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(OC)c1 67219233 MHOUWDDGALIVNW-UHFFFAOYSA-N 490.451 3.008 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)C2)cc1 70005894 CBRMPYNBUJFKJL-RBUKOAKNSA-N 490.025 3.218 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4C)CC3)nc2N)cc1Cl 71771626 ARAOOVJHENAOOD-UHFFFAOYSA-N 473.986 3.189 0 40 JGAB COc1ccc(CN[C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1 96113508 UXHGZUIDXWIABW-DENIHFKCSA-N 459.537 3.397 0 40 JGAB biogenic,in-vitro CC(C)c1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)cc1 101262490 LXCOFKSZAUTVQD-PMACEKPBSA-N 460.450 3.082 0 40 JGAB CC(C)CC(=O)N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 104150292 MVGAIXGIFVOBPA-PBFPGSCMSA-N 479.861 3.001 0 40 JGAB CC[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)cc1 113965564 STBNZKYFBAZRGX-HXUWFJFHSA-N 462.568 3.280 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 222838095 VOHGUJRTJIBMNP-VWLOTQADSA-N 462.546 3.469 0 40 JGAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196270 IIISFROZQNEGBT-RPWUZVMVSA-N 463.607 3.273 0 40 JGAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)O)c1 223733146 OIPWPBTYBOTVSH-FCHUYYIVSA-N 464.547 3.496 0 40 JGAB Cc1ccccc1OCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 223987348 NYXDGXMRHHYSQW-UHFFFAOYSA-N 482.558 3.157 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224269791 ZBTZNHZLFAVAFN-DZFGPLHGSA-N 474.001 3.171 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)c(OC)c1 224711292 OCKSYMIQARWWJY-UHFFFAOYSA-N 464.584 3.062 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 224714964 CAZVALAQDFWUMH-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 225351772 RSKMZPKKCSYIBV-UHFFFAOYSA-N 461.609 3.294 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 225566129 XZWLEGDIZTUMRM-KRWDZBQOSA-N 461.584 3.408 0 40 JGAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5cnc(N)nc5)cc4)CC3)CO2)O1 257302723 SEAULBCNZPOHKI-VVZHRXSXSA-N 480.609 3.446 0 40 JGAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260920121 FQSLPSZLQQGVDI-STQMWFEESA-N 493.434 3.429 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Cl)ccc21 408605037 JNLDOWDHCSCXBK-UHFFFAOYSA-N 463.321 3.342 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)c1 408655444 CYHLNGLIGABQIO-IPHXSNPTSA-N 450.491 3.416 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 408656691 NZXNQDJQBBPUQW-SFHVURJKSA-N 481.549 3.058 0 40 JGAB CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O 409148041 XVMDPJMGOVUZSJ-MFOYZWKCSA-N 478.368 3.319 0 40 JGAB COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730638 QHAGEXWEGLYUDU-QFIPXVFZSA-N 479.529 3.100 0 40 JGAB biogenic O=S(=O)(NC[C@H]1CCC2(CCN(c3ncc4ccccc4n3)CC2)CO1)c1ccccc1 585101144 ITHVTSGOUWAWIA-HXUWFJFHSA-N 452.580 3.374 0 40 JGAB Cc1cc(C)n(CCOc2ccc(CN(C)C[C@@]3(O)CCN(c4ccc(F)cn4)C3)cc2)n1 585270193 IEUQHLKHFHUTEZ-VWLOTQADSA-N 453.562 3.186 0 40 JGAB Cc1cccnc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643559576 YRLBRMZTLBLPML-FQEVSTJZSA-N 487.000 3.229 0 40 JGAB O=C(OCc1ccccc1)N1CCC2(CC1)CCN2C(=O)Cc1ccn(CC(F)(F)F)n1 1558475589 UGGYAVUICATKSO-UHFFFAOYSA-N 450.461 3.392 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1I 1659307244 IBSOYRNNEWKFQA-SFHVURJKSA-N 456.349 3.277 0 40 JGAB NC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 683443 MKMUVPXHUXZIMZ-UHFFFAOYSA-N 457.939 3.269 0 40 JGAB CN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2ccc(Br)cc2)C1=S 720871 PKVVPJLAZYETNF-HNNXBMFYSA-N 495.786 3.204 0 40 JGAB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl)c1ccccc1 2136939 IUEMKRDNTIHXTN-WTANOLMUSA-N 499.851 3.268 0 40 JGAB biogenic Cc1ccccc1-n1nnnc1SCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 2642493 MFJHEWCUGOHLMC-PDGQHHTCSA-N 498.565 3.055 0 40 JGAB CCOC(=O)Nc1ccc2c(COC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1 3366980 KIZXPMHGLKZUJI-UHFFFAOYSA-N 488.518 3.034 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)NCc1ccc2c(c1)OCO2 3522631 IMSYUXPGRWTAIT-HNNXBMFYSA-N 478.501 3.206 0 40 JGAB CCOC(=O)[C@@](NC(=O)COc1ccccc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 3670099 HEPAUYUIXJCYLL-OAQYLSRUSA-N 499.511 3.155 0 40 JGAB biogenic CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1 4004768 JXJIYFMOQOYRKM-UHFFFAOYSA-N 494.573 3.119 0 40 JGAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCCC1 6577201 GGPGXXAQIDVYHU-UHFFFAOYSA-N 451.577 3.407 0 40 JGAB O=c1c2cc3c(=O)n(Cc4cccc(Cl)c4)c(=O)c3cc2c(=O)n1Cc1cccc(Cl)c1 8431027 ZBGRBKNGGGKGTA-UHFFFAOYSA-N 465.292 3.316 0 40 JGAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)cc12 8707916 LTEHYPKEMMXAMI-RTBURBONSA-N 473.620 3.263 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2CN2CCCCC2)c1 8727269 FIIYTJRUMWDMQD-UHFFFAOYSA-N 484.666 3.453 0 40 JGAB COc1ccc2c(CC(=O)N(c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)C3CCCC3)coc2c1 8983057 LJUHJASIHBPOKT-UHFFFAOYSA-N 488.544 3.440 0 40 JGAB COc1ccc(-n2c(-c3ccc(OC)c(Cl)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9013302 GYJHDMXUMILYSU-UHFFFAOYSA-N 465.897 3.013 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)cc1 9116567 CLKTWHPMOZTJOT-UHFFFAOYSA-N 497.507 3.311 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3cccc(F)c3)CC2)cc1 9190439 JXFLLZYZQGDRKF-QFIPXVFZSA-N 473.570 3.165 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1C 9289819 OXGNBGPUODJKHC-HNNXBMFYSA-N 467.551 3.461 0 40 JGAB COc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1S(=O)(=O)N(C)Cc1ccccc1 9384038 LYGQOGDAHSSNBY-UHFFFAOYSA-N 458.565 3.497 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C 9605423 FRZNVBNDZNFDHI-UHFFFAOYSA-N 495.605 3.282 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 9631568 GAQBOKVBHIFTPC-UHFFFAOYSA-N 465.578 3.052 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(C3CC3)nc21 9712354 DBLFAFJLXHUSTD-UHFFFAOYSA-N 471.558 3.175 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1Cl 9747885 HJPJHOLMITXDII-GOSISDBHSA-N 498.432 3.359 0 40 JGAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1)NCCc1ccccc1 9833650 MXTZYYLDYOBJHW-JOCHJYFZSA-N 472.570 3.083 0 40 JGAB O=C(c1c(F)cccc1F)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849689 CZAUOVNBQCMTQB-UHFFFAOYSA-N 455.856 3.105 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ncccn3)CC2)n1-c1ccccc1 9873734 QHSLKVIYFDLPFJ-UHFFFAOYSA-N 461.551 3.067 0 40 JGAB O=C(COCc1nc2ccccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9952254 HOISSVLSBATWMC-UHFFFAOYSA-N 495.992 3.361 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2)cc1C 10301540 KFGNWIANHPDPHV-UHFFFAOYSA-N 453.564 3.296 0 40 JGAB COc1cc(CCC2CCN(C(=O)c3ccc(CN4C(=O)CNC4=O)cc3)CC2)cc(OC)c1 11248094 PHYVVLHKKMSGDS-UHFFFAOYSA-N 465.550 3.241 0 40 JGAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 11543563 QXXJSENJPDDMBT-UHFFFAOYSA-N 484.647 3.255 0 40 JGAB Cc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12 11867255 KQAZJQXFNDOORW-LSDHHAIUSA-N 485.334 3.050 0 40 JGAB COc1cc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC 12418529 MGLNOWXPAVHLCO-IBGZPJMESA-N 487.818 3.111 0 40 JGAB COc1ccc(CCOC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 12557484 RYXXLKGKLSBZJS-UHFFFAOYSA-N 488.606 3.106 0 40 JGAB Cc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N[C@H]3CCCC[C@H]3C)c2=O)s1 12566052 BVYUHBVOBGALCB-HMENJJIBSA-N 460.665 3.199 0 40 JGAB COc1cc(OC)cc([C@H](NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)c2nccn2C)c1 12627481 SVDWIHRUXCFGMC-QHCPKHFHSA-N 473.533 3.328 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc4c(cc3Cl)OCO4)CC2=O)cc1 12805039 RKPQBNDDPHUXSM-AWEZNQCLSA-N 493.969 3.091 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N1[C@@H](C)CCC[C@H]1C 13068441 QFRLJLAHMUBBQP-CALCHBBNSA-N 464.518 3.438 0 40 JGAB COCCNc1nnc(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)s1 13163679 NIDQCLSSXNQKMZ-UHFFFAOYSA-N 452.631 3.201 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)C1=O 13164765 UUUOXGNYLYATGS-MHZLTWQESA-N 471.513 3.271 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 14019657 VBCRDLWKFYCLLD-QFIPXVFZSA-N 495.576 3.447 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1 14239907 LGOPAHRQLARCKH-UHFFFAOYSA-N 491.585 3.356 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)c2oc3ccc(Br)cc3c2C)c(=O)[nH]c1=O 14248704 YMUIANJVDVDKSG-UHFFFAOYSA-N 463.332 3.403 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc2c(c1)OCCO2 14397203 QFFZSUKNLIYGBL-UHFFFAOYSA-N 455.330 3.015 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3ccc(C)cc3n2)sc2c1CCC2 16689519 HAYIGNIKAWAVLK-GFCCVEGCSA-N 458.565 3.244 0 40 JGAB CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1 16739586 NHRYADRQDWETTK-UHFFFAOYSA-N 473.317 3.061 0 40 JGAB Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)cnc21 16844677 XWNWXDSQVNANKE-UHFFFAOYSA-N 467.411 3.462 0 40 JGAB Cc1cc(C)cc(NC(=S)N(C[C@@H]2CCCO2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 18139555 PPCJMNCHPXRMAC-FQEVSTJZSA-N 479.606 3.166 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NS(=O)(=O)c2nnc(-c3ccccc3Cl)s2)c(C)c1 19419338 NTCBJBYKOAWVCW-UHFFFAOYSA-N 457.986 3.451 0 40 JGAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20007684 UANOFCDRAAZQIG-QFIPXVFZSA-N 486.565 3.091 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557822 NXLUOYUUAFEXPJ-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC 21632778 WBABQLHVGVDMNJ-UHFFFAOYSA-N 465.487 3.383 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)C(C)C)cc1 22299479 WQTKFHIBJLAMPT-FTRWYGJKSA-N 460.600 3.154 0 40 JGAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23935468 MVGRCGJFDLNNMW-HXUWFJFHSA-N 469.582 3.238 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 26286605 CMODRITTWFBLRP-UHFFFAOYSA-N 493.029 3.034 0 40 JGAB Cc1csc(=O)n1CCCC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 32740734 BLTDUBSXRAGZFK-UHFFFAOYSA-N 453.520 3.296 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)c1 32958756 SGRUNPFQMJCAMM-QFIPXVFZSA-N 493.651 3.207 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33741871 DBOQZIIDIINXBU-HXUWFJFHSA-N 483.594 3.118 0 40 JGAB CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccccc1 36569404 KBHTWOOXIMCZIA-OAQYLSRUSA-N 493.626 3.103 0 40 JGAB COC(=O)N(CC(C)C)C(=O)CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 46086920 JWKFXSQWBVBHIS-GOSISDBHSA-N 453.967 3.242 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1 51357797 AYSFUTOJYZVDNS-UHFFFAOYSA-N 475.476 3.166 0 40 JGAB CCc1ccccc1N1C[C@@H](C(=O)N2CCC[C@@H](CN3CCN(c4ccccn4)CC3)C2)CC1=O 58147297 CZDSPLUJKJTKSN-UPVQGACJSA-N 475.637 3.058 0 40 JGAB O=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CCO[C@H](c2ccccc2)C1 79486279 QXJZVQAXWYOBIO-VWLOTQADSA-N 479.552 3.380 0 40 JGAB COc1cc(OC)cc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@H]3C2=O)c1 97931214 PQSKPXSHRWDPBN-NHCUHLMSSA-N 492.492 3.034 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 101590220 HHWNPUAJLUNFAP-XRXFAXGQSA-N 497.429 3.228 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 102329961 CRTPZDMJCBMNNG-ZZCKCESHSA-N 457.504 3.126 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CCCN(c2cc(C3CC3)ncn2)C1 206655431 NKEGOFHZXQUUSP-MRXNPFEDSA-N 484.607 3.466 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)ccc1OC 222912384 MIVGLCHJYGFPQS-LBPRGKRZSA-N 453.358 3.347 0 40 JGAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223152743 QAEBSWMKDLISLC-RPWUZVMVSA-N 463.607 3.186 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1NC(C)=O 223602956 ZGLFSIUGAYLTRJ-UHFFFAOYSA-N 450.904 3.178 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225468669 ZHEWIRJFXNNHAB-IBGZPJMESA-N 477.602 3.314 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 225828667 BIIWDTFVAYHFRQ-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260876878 BPWCUQDRKPMHPC-MOPGFXCFSA-N 491.629 3.486 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1Cl 260912169 ALORRDNBGXGJCQ-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)cc1 408554084 BLJSMYCSVGOWIE-SFHVURJKSA-N 460.552 3.301 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1)C(=O)N1CCOCC1 408598252 YLUXXGMAHLOULN-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1 408616441 GJUORIPBCSYGMR-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)ccc3O)c2=O)=N1 409038443 OYOXHJOSICMMGV-JKALPCAWSA-N 454.935 3.157 0 40 JGAB Cc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(CC2CCOCC2)C[C@H]3c2ccccc2)cc1 585106885 KKTCVNJQLHHUCY-LBNVMWSVSA-N 462.590 3.188 0 40 JGAB COCc1nc(-c2cccc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)c2)n[nH]1 604418536 MZTOYJOGDNCTKH-RUZDIDTESA-N 494.511 3.372 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(C3CC3)[nH]n2)Cc2ccccc21 643555234 WQPIOVRBVQINQK-UHFFFAOYSA-N 453.587 3.023 0 40 JGAB COc1cc2c(=O)c(-c3ccc(OC(=O)[C@@H](C)OC)cc3)coc2cc1OC(=O)[C@@H](C)OC 2060997151 JDVXDRPRRZOKFZ-ZIAGYGMSSA-N 456.447 3.349 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2C)n1C 633923 ACJMYBSAGKGXBQ-UHFFFAOYSA-N 473.986 3.489 0 40 JGAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCC1 858060 IDDBEOAZALUDJL-UHFFFAOYSA-N 451.386 3.305 0 40 JGAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 879696 FQIFKKQEGOQANU-UHFFFAOYSA-N 466.607 3.458 0 40 JGAB O=C1C(/C=C/c2ccc(Cl)cc2)=NN[C@@H]2N1N=C1N=C(O)C3(NN12)c1ccccc1-c1ccccc13 1641985 QQWWLDJIZOKBBU-IGQYLQMFSA-N 495.930 3.410 0 40 JGAB COc1ccc(CCNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC 2621367 VWQFOJJEJLQBCD-XYOKQWHBSA-N 470.547 3.147 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3316512 AQWUXXCPENKWET-UHFFFAOYSA-N 476.551 3.023 0 40 JGAB C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)C(=O)Nc1ccc(Cl)cc1Cl 3376144 AEIFCMQBDCAKRI-XAAFQQQXSA-N 456.326 3.364 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 3420184 LVXXDQDDKMREMF-MDZDMXLPSA-N 496.951 3.027 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 4092451 GLVVJPQTQUMBSS-RUZDIDTESA-N 482.581 3.084 0 40 JGAB CCCC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6481473 VRKZXKUBJFNYPA-MRXNPFEDSA-N 475.615 3.343 0 40 JGAB COc1ccc([C@@H](NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1 9139993 LOHSHEZMTKTLLK-SANMLTNESA-N 495.601 3.034 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2 9227521 WLLPMJNEODZLEV-UHFFFAOYSA-N 496.585 3.282 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CSc3nnc(N)s3)[C@H]2c2ccccc2)cc1 9227628 JXMFHSKBYAQNIU-LJQANCHMSA-N 489.648 3.143 0 40 JGAB O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9367435 LYDJMAMHBPLWLG-UHFFFAOYSA-N 466.544 3.466 0 40 JGAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 9389679 FPXYQVDDAQPRHB-UHFFFAOYSA-N 452.540 3.074 0 40 JGAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cc(Cl)ccc3-n3cncn3)nc2c1 9446642 UKJCRDLYOAIDCB-UHFFFAOYSA-N 492.970 3.043 0 40 JGAB O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2O1)N1CCOCC1 9454945 QCVSJVHAIYKEFY-GOSISDBHSA-N 490.887 3.174 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)/C=C/c3cc(Br)ccc3OC)nc2c1 9464993 ZEJJPWRYAZTBPA-XBXARRHUSA-N 473.279 3.237 0 40 JGAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)n1Cc1ccco1 9498417 UGVDSCSZKYGZIE-ZHACJKMWSA-N 467.591 3.434 0 40 JGAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21)C(C)C 9519923 IAMSWPDUTQOVDH-UHFFFAOYSA-N 499.589 3.428 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccccc3OC)o2)c1 9589270 DKGIIMXRYGGRTO-UHFFFAOYSA-N 490.607 3.184 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1N1CCOCC1 9870678 GAKULSYRGQZWLB-UHFFFAOYSA-N 492.605 3.035 0 40 JGAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)OCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 9953654 QUQWKBHESNFRCP-UHFFFAOYSA-N 480.546 3.340 0 40 JGAB O=C(CSc1nccn1-c1ccc(Cl)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12506807 FLFVMMFPYBIVJP-NRFANRHFSA-N 498.992 3.129 0 40 JGAB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 12534440 AZHPGRQZTVWGJX-INIZCTEOSA-N 464.551 3.193 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 12598816 WOMDEIAEPUZDPI-QFBILLFUSA-N 482.968 3.269 0 40 JGAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc3c(c2)OCO3)n(C)n1 12601980 PSJASIDZUUKUEF-DSKINZAPSA-N 474.561 3.432 0 40 JGAB biogenic,in-vitro O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12791923 VAQMOVMKNSQSTA-QFIPXVFZSA-N 480.005 3.413 0 40 JGAB COc1ccc2c(C)c(CCC(=O)N[C@@H](CC(=O)O)c3ccc(OC)c(OC)c3)c(=O)oc2c1 12900977 MRFHIQNICIVLSL-IBGZPJMESA-N 469.490 3.392 0 40 JGAB biogenic CCOC(=O)C1=C(COC(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)NC(=O)N[C@H]1c1cccs1 12925425 YNLIPRJKGBXJIL-GHTZIAJQSA-N 498.479 3.303 0 40 JGAB O=C(CNS(=O)(=O)c1cccc(Br)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2 13075649 CVNIYUMEHCUAJE-UHFFFAOYSA-N 470.385 3.056 0 40 JGAB COc1cccc(-c2nnc(SCC(=O)N3CCC(C(=O)O)CC3)n2-c2ccccc2)c1 13397113 AGWWMGHNLUHXJQ-UHFFFAOYSA-N 452.536 3.358 0 40 JGAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504761 JRRLIIBQESJHGD-QFIPXVFZSA-N 464.476 3.140 0 40 JGAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2ccco2)cc1 13508450 WAVMJWKSVCYLIX-XMMPIXPASA-N 461.522 3.124 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)Cc2ccccc2)cc1OC 13606915 CKYHYZMYGGQVFK-IBGZPJMESA-N 482.558 3.454 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1 14185694 PCMSTFJVLBLUNC-AREMUKBSSA-N 468.557 3.497 0 40 JGAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCC(=O)Nc1ccccc1Br 14240712 LRJGWCGDZQHPJH-OAHLLOKOSA-N 468.351 3.404 0 40 JGAB CCN1CCN(c2ccc(NC(=O)COC(=O)c3cccnc3SC(F)F)cc2)CC1 14902894 CBCJVDAOUJLQHQ-UHFFFAOYSA-N 450.511 3.334 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)s1 15193531 JQIVQKJMFZYIFN-ZIAGYGMSSA-N 466.581 3.462 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)C1 15910726 JAQBUDHCTZCBLL-IYBDPMFKSA-N 485.562 3.202 0 40 JGAB COCCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c([nH]c3ccccc32)c1=O 16890544 JGSMLTGOGZYMCA-UHFFFAOYSA-N 465.535 3.213 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)COc1ccc(C(=O)c3ccccc3)cc1)CC2 18249630 QEGMLBZSKBFMLZ-UHFFFAOYSA-N 489.524 3.442 0 40 JGAB Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1nnn(Cc2ccccc2Cl)c1N 19897427 PEQRGLQBCKHKGO-UHFFFAOYSA-N 457.922 3.472 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 20150680 KVZJZJYOCXJZBP-XHOYROJHSA-N 450.491 3.406 0 40 JGAB Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@@H]1COc2ccccc2O1 21137094 XWDYCTCYAAPKNW-HNNXBMFYSA-N 485.591 3.098 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1cccc2ccc(OC)cc12 22742957 PAEKVGTVXHJGKB-MGSPXPDISA-N 485.565 3.355 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610214 VHERIZBGCGJMBN-UHFFFAOYSA-N 475.586 3.392 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)c3ccccc3S(=O)(=O)N3CCOCC3)s2)cs1 24652123 INUMLUVYNRROCP-UHFFFAOYSA-N 463.606 3.131 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)cc1 24984062 KUBGEASZSQRFNY-UHFFFAOYSA-N 457.527 3.228 0 40 JGAB CN(C)[C@H](CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1cccs1 25385801 GMDZWZUWFYRDOD-VQTJNVASSA-N 475.611 3.196 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1C(=O)N1CCOCC1 26117112 DXRBJDHZMJSGPG-UHFFFAOYSA-N 471.398 3.444 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1 28837175 AUGAZPKWBKUSKA-UHFFFAOYSA-N 462.503 3.183 0 40 JGAB O=C(O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1 31494289 BKKWPPMEXIXECW-UHFFFAOYSA-N 468.555 3.042 0 40 JGAB O=C(CN1CCN(c2ccccc2)CC1)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1 32616671 LSOAYXWQTABNQD-UHFFFAOYSA-N 485.009 3.275 0 40 JGAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 32622080 RMZLSRXWDOSXHQ-HSZRJFAPSA-N 464.518 3.165 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)O 35405497 IVNLWKSHKKWGTE-RQZCQDPDSA-N 461.448 3.165 0 40 JGAB CC(C)(C)OC(=O)N1CCCN(C(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)CC1 40926812 VBAOFAPOWTYRPS-UHFFFAOYSA-N 469.586 3.418 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccncc1 43732464 DBKVFMSLJLIWCO-YTCTWSIISA-N 466.607 3.277 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(F)c(Cl)c4)ncn3n2)cc1 51316954 QXFJTQPEQDJWBR-UHFFFAOYSA-N 455.877 3.066 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1C 56896469 FDHGCLGUIGQTTH-DEOSSOPVSA-N 484.597 3.380 0 40 JGAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 57316550 NXNNMDJWTSTOSM-UHFFFAOYSA-N 482.606 3.279 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414763 PTFMTZQEABTCIU-VWLOTQADSA-N 478.593 3.305 0 40 JGAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(CC)cc3)NC(=O)N2)CC1 57415243 OXNAVZYAQUYVHA-VWLOTQADSA-N 478.593 3.251 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415656 JDODKQVSIFHBEW-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB Cc1ccc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](CC(C)C)C(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 100442879 DAOMUQBOGIBMDY-OIDNBHMMSA-N 468.594 3.462 0 40 JGAB C[C@H](NC(=O)CSc1nnc(COc2cccc(Br)c2)n1N)[C@@H]1C[C@H]2CC[C@H]1C2 104749245 GEBJUPAXMKZYQS-WSMBLCCSSA-N 480.432 3.366 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)N2CCN([C@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)C1 105582031 OQJWGWNDMDLJTA-HZPDHXFCSA-N 487.548 3.411 0 40 JGAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 111991706 ORPQEOSMDFBWJP-QDGJQWLKSA-N 464.905 3.396 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222428442 WPHMWKBTEHPCGL-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222749512 FAFUCLXECATYGU-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 223157286 YCOFPTIUZDSYAY-ZDUSSCGKSA-N 462.553 3.156 0 40 JGAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223196946 IXOQMYJGALGDPG-DNQXCXABSA-N 491.617 3.265 0 40 JGAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1 223618073 YHMJGJFEPAPBTL-UHFFFAOYSA-N 481.914 3.015 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223697160 PAGQTSKTQHZDBZ-UHFFFAOYSA-N 460.596 3.122 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1OC 223800809 LDLDMBKRMAUFLF-KRWDZBQOSA-N 464.584 3.177 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223860770 VWWDYDDWDOYJOC-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224110142 ROCDWHUDWBANDV-HXUWFJFHSA-N 480.030 3.358 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224238415 NJWLUHSSTNKARF-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224531392 RIBPVHZPYSDOKN-QFIPXVFZSA-N 477.602 3.171 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224679266 AWTOXMRZAZTOCX-NRFANRHFSA-N 473.639 3.321 0 40 JGAB Cc1cc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)ccc1Br 225034352 RHAQXVLDJUMZLI-UHFFFAOYSA-N 484.397 3.076 0 40 JGAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1 225239634 LIFQVLLBMBVJKR-LJQANCHMSA-N 472.950 3.492 0 40 JGAB Cc1ccc(CN(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 225786120 LRZZIPXYKNTTMN-UHFFFAOYSA-N 450.004 3.067 0 40 JGAB COc1ccc(-c2ncc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)n2)cc1 226096134 ADHICISHXBDSPG-UHFFFAOYSA-N 480.590 3.218 0 40 JGAB CC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 227146319 LZMLSLOEAKZURG-MHWZKTQWSA-N 485.669 3.471 0 40 JGAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cncs2)CC1)N1CCOCC1 257249015 JGIOTTWVZQZCCX-UHFFFAOYSA-N 463.987 3.347 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 260885992 BZSVHXYAXGRDOW-LJQANCHMSA-N 489.638 3.161 0 40 JGAB CCOCCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)ccc1OC 408554868 DRCONJDBKCCLKK-UHFFFAOYSA-N 454.976 3.395 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1C 408558246 IVFHVMJUTPUKFP-HXUWFJFHSA-N 489.613 3.282 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c1 408642051 NIGHYKBCOSXZHD-MRXNPFEDSA-N 456.454 3.454 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408668751 VJWYZMRFWPVQGH-OHUKFJGISA-N 465.333 3.307 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 408671615 ZNXBDWIMZRZQNU-AVDACDSBSA-N 480.948 3.464 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)N1CCN(Cc2ccccc2)CC1 408673180 QBQZEEPSFNOMBN-FZDFQQAASA-N 491.591 3.223 0 40 JGAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1nnc(C)s1 408677617 AZRWDHRWSUSSFP-UHFFFAOYSA-N 455.334 3.072 0 40 JGAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC 409054248 IKYKAWUNOIYDDV-PDGQHHTCSA-N 456.520 3.250 0 40 JGAB COc1ccc(-n2c(C)nnc2SCC(=O)N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)cc1 523207119 PZHSWNXQQDSOIV-GOSISDBHSA-N 484.557 3.238 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3scnc3C)CCO2)C1=O 643556204 HUSFANHBTHTSHF-DEOSSOPVSA-N 457.596 3.317 0 40 JGAB COc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1F 1565554432 ZOZAUZIZTWOACA-QDPGVEIFSA-N 489.547 3.196 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 861975 XXYBVLCEZVKIBJ-FUHWJXTLSA-N 480.302 3.310 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1032261 XPTUBBJCQFBLIR-IAGOWNOFSA-N 466.275 3.002 0 40 JGAB Cc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3ccco3)c3nc4ccccc4nc23)cc1 2408230 XYFPRTDUDZEKIA-UHFFFAOYSA-N 475.530 3.331 0 40 JGAB Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1cccs1 2712457 POTVDMMBRGEMGT-UHFFFAOYSA-N 469.470 3.416 0 40 JGAB COCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6444188 NXEVNQAYQYADTG-UHFFFAOYSA-N 467.591 3.173 0 40 JGAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc12 8707920 LTEHYPKEMMXAMI-RBUKOAKNSA-N 473.620 3.263 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 9186317 RIHYVEWOFGBNMY-UHFFFAOYSA-N 461.540 3.231 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 9256033 DHKIYFQJTFVCIO-UHFFFAOYSA-N 498.605 3.091 0 40 JGAB CCOc1ccc(CCNC(=O)Cn2ccn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1OCC 9321162 QZYBRTBDFUJIQO-UHFFFAOYSA-N 490.560 3.328 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 9377923 QQYIDKFRYHHQRB-LJQANCHMSA-N 459.531 3.378 0 40 JGAB COc1cccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1 9569049 HINMRPLNENBTAN-UHFFFAOYSA-N 455.927 3.417 0 40 JGAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N3CCC(C(N)=O)CC3)ccc2c1=O 9575290 LUQCGGLDTWRJOF-UHFFFAOYSA-N 466.490 3.087 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C)n3Cc3ccccc3)ccc21 9579453 GOVBEWVIIDFINI-UHFFFAOYSA-N 456.593 3.322 0 40 JGAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9671559 YVDZWRZXOYIZTR-UHFFFAOYSA-N 494.997 3.097 0 40 JGAB Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c(Cl)c1 9674825 SJLMYTSULCVSJZ-SJORKVTESA-N 476.718 3.343 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@@H](CCSC)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 9714522 OIPKGXYKMMQIQZ-QGZVFWFLSA-N 490.578 3.298 0 40 JGAB COc1ccc([C@H](NC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)c2ccccc2)cc1 9731234 WPDLTAIQONDLIT-HSZRJFAPSA-N 496.614 3.227 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 9805401 CNPSMRKRPIJKQB-ZDUSSCGKSA-N 488.347 3.401 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nnnn1-c1ccccc1)n2CC 9877342 ISTDNJCDLVYQKA-UHFFFAOYSA-N 471.612 3.355 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2c(F)cccc2Cl)NC(=O)N[C@@H]1c1cccs1 10390021 YSJWKOSYKYUXSA-GOSISDBHSA-N 452.891 3.498 0 40 JGAB COc1cc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc(OC)c1Br 11164191 YGTIRCHBZNLBRV-UHFFFAOYSA-N 483.384 3.049 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(c1=O)S[C@H](C)C2 11726514 WYOAKPYLXCFSAQ-LLVKDONJSA-N 470.414 3.420 0 40 JGAB CCCCCn1nc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O 12566686 RLZDINVKUZJYGL-MRXNPFEDSA-N 465.506 3.177 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)c3sccc3S(=O)(=O)N3CCOCC3)c2cc1Cl 12598026 KKRSMCTZHGAKGK-UHFFFAOYSA-N 483.951 3.194 0 40 JGAB Cn1c(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc21 12627386 GYPJNTMFFJUDBM-NTCAYCPXSA-N 452.580 3.468 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nc4cc(C)ccc4[nH]3)CC2)c1 12629198 CIJYFFDDDWITSN-UHFFFAOYSA-N 458.609 3.113 0 40 JGAB O=C(OCc1coc(-c2cccs2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12736857 VRYJHDXNXXCPRS-INIZCTEOSA-N 476.532 3.071 0 40 JGAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)NCCOc1ccc(Cl)cc1 12772687 UXBFVQWJAXRICN-UHFFFAOYSA-N 451.957 3.187 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCCOC(C)C 12888602 UNOKGHFJIOYDTD-QSXDINTFSA-N 475.655 3.497 0 40 JGAB biogenic CCCNC(=O)CN(C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C 12981793 YYDBYFBGTMQACJ-UHFFFAOYSA-N 452.580 3.079 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)c1 13562446 PIEWZGVZJWSOMB-UHFFFAOYSA-N 454.552 3.407 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccc2c(c1)OCCO2 13846577 JWMALSJJWMVUTC-UHFFFAOYSA-N 458.467 3.415 0 40 JGAB COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 15307200 FUIYEVYSMHVVPV-UHFFFAOYSA-N 462.568 3.207 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19500793 CEHDLBQCOWSSTJ-AIFLQVKLSA-N 452.482 3.190 0 40 JGAB CCCN1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 19941435 VHNHCWMMASZTSW-QFIPXVFZSA-N 451.619 3.339 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC 20018690 LFTLICASPYLMHB-HNNXBMFYSA-N 480.558 3.130 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)N2CCOCC2)cc1 22444819 MHMRWJVQUMMFDP-VWLOTQADSA-N 495.601 3.299 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2ccc(OC)c(OC)c2)c2sc3nc(CC)nn3c2O)CC1 22853562 OQGDUUJSVRFXPB-IBGZPJMESA-N 474.583 3.441 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)C2=O)cc1 23909013 DXKHFMCANYPZAF-CJFMBICVSA-N 463.538 3.242 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cc2ccccc2o1 23934953 ATFSGGZRVLYQKT-ODCWNRFASA-N 463.490 3.239 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 23956343 XSTPNAFLBYTZRI-UHFFFAOYSA-N 470.620 3.039 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640167 FTYPJZUYRLYNFF-RTBURBONSA-N 477.995 3.256 0 40 JGAB COCCOc1ccc(S(=O)(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)cc1 48343228 UPIFAQLVUCLGBA-IERDGZPVSA-N 486.993 3.245 0 40 JGAB Cc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)n1 48987501 IUXOGEXJRRLCMX-UHFFFAOYSA-N 474.498 3.408 0 40 JGAB CC(C)CCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952521 DBMUEXSEMUXYFG-UHFFFAOYSA-N 479.412 3.098 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1 57428163 PFOOLUDDDKCWHE-UHFFFAOYSA-N 467.522 3.127 0 40 JGAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1 57490618 YVBQVDHSPWHDMH-UHFFFAOYSA-N 461.877 3.462 0 40 JGAB C[C@@H](C(=O)N1CCC[C@H](CNC(=O)Nc2cccc(F)c2)C1)S(=O)(=O)c1ccc(F)cc1 58307528 JOBSWZQVUWMSNX-JKSUJKDBSA-N 465.522 3.187 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCCN(C(=O)OCC(C)C)CC1 62613577 GWBXAADNEOCCRA-UHFFFAOYSA-N 493.560 3.432 0 40 JGAB CCN(CC)CCOc1ccccc1NC(=O)NCCC(=O)N1CCN(c2ccccc2)CC1 69387136 UEOFSKROSCALQR-UHFFFAOYSA-N 467.614 3.268 0 40 JGAB COc1cc(F)c(S(=O)(=O)Nc2cccc(NC(=O)CCN3CCCCC3)c2)cc1OC 72273416 QHMMUZKPFBXCHA-UHFFFAOYSA-N 465.547 3.458 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(OC)cc4)CC3)O2)cc1 96036698 UJJLGTGCFOYMFE-XMMPIXPASA-N 476.577 3.107 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1Sc1ccccc1 102366345 NHHFIKVNWUELGZ-QZTJIDSGSA-N 452.532 3.495 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)Cc2ccccc2)c1 108995337 CPHYUKQLEWNGTF-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 138680950 ACNQMBGKXYMKQG-QGZVFWFLSA-N 456.470 3.317 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222426727 RIDFKRLFRBMKCL-QHCPKHFHSA-N 473.639 3.401 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 222748136 VYSRCOZMGPXTCG-CQSZACIVSA-N 477.033 3.495 0 40 JGAB COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC 222886220 QCIRNUMTZDOLLD-UHFFFAOYSA-N 476.595 3.088 0 40 JGAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)s1 222888401 WFZZWQDZYPGUDW-AWEZNQCLSA-N 473.580 3.424 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1NC(=O)C(C)C 223387999 XPIHAXBOMUATMA-UHFFFAOYSA-N 477.608 3.276 0 40 JGAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)s1 223454716 ODOKHPOZZUUFNR-UHFFFAOYSA-N 452.986 3.137 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224858232 CVQYYBKSRWFNQC-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224872660 CLADYNAZICVTCA-KRWDZBQOSA-N 453.514 3.145 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 225482887 SSXNBZCRULZLIZ-NRFANRHFSA-N 473.639 3.320 0 40 JGAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21 225528257 UMTHSJDABKVCIL-UHFFFAOYSA-N 491.635 3.351 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 225666324 ZWBZLTNDNALOED-UHFFFAOYSA-N 461.609 3.294 0 40 JGAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4CC)n2)cc1 225700378 SWIICDUUOMCEMA-UHFFFAOYSA-N 474.564 3.352 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225727778 SGSLVGYSWZKJBK-NRFANRHFSA-N 477.602 3.232 0 40 JGAB CN(c1ccc(CC(=O)Nc2ccc(CC(N)=O)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225985951 ZGXWXMJGHIFPEX-UHFFFAOYSA-N 471.966 3.374 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 245237812 XKZWHPOEWUNOSI-GCJKJVERSA-N 485.606 3.406 0 40 JGAB Cc1ccc(OCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c([C@@H]2Cc3ccccc3C(=O)O2)c1 256028013 NWVNYSGZRPZWBS-VWNXMTODSA-N 475.497 3.346 0 40 JGAB Cc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257268889 MNQXOASFCFQTAD-RUZDIDTESA-N 472.607 3.094 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 260914811 BONXJDYTRUVVNB-HUUCEWRRSA-N 473.016 3.084 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260991287 PXXDENJVHHPQCU-XXBNENTESA-N 489.638 3.183 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 261069249 PGRSOVIEVQZBBR-GOSISDBHSA-N 491.629 3.486 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@@H]2C1 408646031 VJURQQXYHNMCTQ-AJSBUHFISA-N 458.514 3.486 0 40 JGAB Cn1c(=O)c2c(-c3cccc(Br)c3)c3c(nc2n(C)c1=O)-c1ccccc1[C@H]3O 408979711 CRIXHTUPKVMYMT-LJQANCHMSA-N 450.292 3.124 0 40 JGAB COC(=O)C(=Cc1cc(Br)c(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(=O)OC 409065614 IBRMOJHOWHFKMF-UHFFFAOYSA-N 499.335 3.263 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2CC)cc1 409156909 SZROGAYOJGHVIT-INIZCTEOSA-N 468.583 3.070 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)cc1 409167582 IQWUYHYYBVAUMT-SQGPQFPESA-N 473.643 3.248 0 40 JGAB CS(=O)(=O)N1CCC(N2CCC[C@@](O)(COc3ccc(Cl)c(Cl)c3)CC2)CC1 585281890 SIKWRBUFLJBTTM-IBGZPJMESA-N 451.416 3.013 0 40 JGAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)NCCN4c5ccccc5C[C@H]4C)CC3)cc2NC1=O 589771536 DDTIVYRGLZXAHN-QZTJIDSGSA-N 476.577 3.462 0 40 JGAB O=c1c2ccccc2n(Cc2nc(-c3ccc(F)c(Br)c3)no2)c(=O)n1C1CC1 826597587 BPOLJXMBUORBPR-UHFFFAOYSA-N 457.259 3.498 0 40 JGAB COc1cccc(OC)c1-c1ccc(CC2(C(=O)NC3CCN(C)CC3)CCOCC2)cn1 2037846184 UJTMIXDKEQSOAQ-UHFFFAOYSA-N 453.583 3.316 0 40 JGAB Cc1nccn1CCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)c1 2037932413 HWDPASAXOWVQEK-RUZDIDTESA-N 455.530 3.052 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 879382 MCFLBNNFVBVKOQ-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB O=C(CCC1CCCC1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)C1 1334520 ZPQNRQRSGPNHSA-SFHVURJKSA-N 452.534 3.378 0 40 JGAB COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)ncnc23)cc1 1370811 PYFZZZHCKBFSMG-UHFFFAOYSA-N 485.566 3.412 0 40 JGAB COc1ccc2c(C)c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(=O)oc2c1OC 2115402 ZQGBGYYITPJBQF-UHFFFAOYSA-N 465.502 3.306 0 40 JGAB biogenic O=C(NCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2 3315936 DMMMESXAMPSRKI-JOCHJYFZSA-N 482.533 3.029 0 40 JGAB CC(C)CNC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 3316090 FNDPYZOUFCWHMV-UHFFFAOYSA-N 463.328 3.396 0 40 JGAB CN(C)Cc1cn([C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@@H]32)nn1 4260842 OZBFDRDWAKJXGM-WBADGQHESA-N 465.510 3.088 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 6147780 NFHCEWKDRLXGRG-UHFFFAOYSA-N 486.550 3.475 0 40 JGAB COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)Nc4ccc(-c5ccc6c(c5)OCO6)cc4C(=O)N3C2)cc1 8297783 ICSVIJXRPHKVOW-AVRDEDQJSA-N 485.496 3.056 0 40 JGAB biogenic,in-vitro COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 8437210 RFPJTLHWJSOZOQ-HSZRJFAPSA-N 493.564 3.465 0 40 JGAB Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1 8683819 DTFRXRGWFCGIJB-UHFFFAOYSA-N 460.563 3.444 0 40 JGAB COc1ccc(S(=O)(=O)N(c2onc(C)c2Cl)S(=O)(=O)c2ccc(OC)cc2)cc1 8773113 AFGMKSXITXGGBC-UHFFFAOYSA-N 472.928 3.238 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)cc1 8880189 YFHXPONFHMIXMR-VLIAUNLRSA-N 495.985 3.172 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 8943411 SAJHVUUHJIEPTN-UHFFFAOYSA-N 458.914 3.309 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)cc2)nc(C)n1 9125159 QREHACWYTSOFIT-DEOSSOPVSA-N 495.605 3.216 0 40 JGAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9126206 ZXGIZRAWNYSUTQ-UHFFFAOYSA-N 471.926 3.190 0 40 JGAB CCC(=O)N(c1nnc(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)s1)C1CC1 9198572 CKCBITVLDYYOGK-UHFFFAOYSA-N 494.668 3.356 0 40 JGAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)s2)CC1=O 9198900 DRPJXHDMHZHRQA-MRXNPFEDSA-N 470.576 3.170 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCc2ccsc2)c1 9224007 NGWMKRBSBMCUEA-UHFFFAOYSA-N 451.614 3.187 0 40 JGAB COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(Cl)cc4)ccn3n2)cc1OC 9327540 ZNPPWMYXRKKHGT-UHFFFAOYSA-N 452.898 3.150 0 40 JGAB CCCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(=O)c2c1ncn2Cc1ccccc1 9366009 HWWALLZEAGXWNC-UHFFFAOYSA-N 471.561 3.336 0 40 JGAB CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCc1ccco1 9462829 RDIKYIKNYIBIHU-HYARGMPZSA-N 454.504 3.149 0 40 JGAB COc1ccccc1Nc1ncccc1C(=O)OCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12 9464195 NMCDZXOINOAMLJ-UHFFFAOYSA-N 463.450 3.076 0 40 JGAB COc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2-c2ccncc2)cc1 9469172 IZMHLARFFKYGDY-UHFFFAOYSA-N 493.570 3.275 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)NC[C@@H]1CCCO1 9539800 SIWADSLSXYFMAI-HNNXBMFYSA-N 487.361 3.246 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCCCC3)cc2)cc1 9549425 DMVOZFCAAXMLIH-UHFFFAOYSA-N 472.611 3.122 0 40 JGAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9578574 SBZPALBMYITYQW-SOLBZPMBSA-N 468.579 3.372 0 40 JGAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1 9670892 MWDNGWWDSKGZGY-UHFFFAOYSA-N 490.512 3.468 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 9815867 SQSSUMHDGMSBST-JOCHJYFZSA-N 495.605 3.472 0 40 JGAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccccc1)NCCc1ccccc1 9833477 FSZBAWBOHJYGMR-QHCPKHFHSA-N 486.597 3.078 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2F)CC1 10010153 MEQYNBXTIZVLAK-UHFFFAOYSA-N 463.600 3.051 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 10027021 WAYFAFKAUDPKJP-QHCPKHFHSA-N 466.559 3.334 0 40 JGAB CCn1c(-c2ccc(Br)cc2)cnc1S[C@@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 10085343 WLMJMCLTSYIFKZ-BBRMVZONSA-N 486.457 3.459 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCCCC2)cc1 12596380 VFKWRNOYYIZSEA-QHCPKHFHSA-N 473.595 3.390 0 40 JGAB CCC(C)(C)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12609005 AWRXZMFMHRLMOC-UHFFFAOYSA-N 455.964 3.283 0 40 JGAB O=C(O)CC1(CC(=O)N2CCN(C(=O)CC3(CC(=O)O)CCCCC3)CC2)CCCCC1 12615361 IRLIUWYAOUFTHN-UHFFFAOYSA-N 450.576 3.288 0 40 JGAB Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c1 12709564 MONUXAJBVJDCBY-JTYJAPAGSA-N 487.597 3.302 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 12808316 SUXKSVSTHSPXAZ-IRXDYDNUSA-N 457.596 3.339 0 40 JGAB Cc1ccc(-c2noc([C@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1F 12854935 MIOWHTHCBMPVKQ-INIZCTEOSA-N 488.541 3.023 0 40 JGAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 13031112 MICYTOVODIDJIX-HNNXBMFYSA-N 483.575 3.353 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2 13129543 OPWSIQHZIHDOCJ-UHFFFAOYSA-N 497.573 3.168 0 40 JGAB COc1ccc(OC)c([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c1 13504089 KKMPLIPUZUVCEY-JOCHJYFZSA-N 454.550 3.496 0 40 JGAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccc(O)cc2O)cc1 13575895 REAYWQQANASKFP-QHCPKHFHSA-N 461.518 3.280 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1OC 14106742 VMGNWNNEJIJAAT-MRXNPFEDSA-N 497.411 3.183 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@H]1c1nnc2ccccn12 14241358 HYAZOGNUFIBZSI-QFIPXVFZSA-N 473.558 3.458 0 40 JGAB O=C(CNC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15403492 VAUZSZNVJUUEKA-UHFFFAOYSA-N 467.566 3.038 0 40 JGAB COC(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 16189952 ZHSSPFAZOOHRDV-UHFFFAOYSA-N 496.541 3.089 0 40 JGAB CCN(C(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 18518461 BWPZKKFMWATNHM-HOTGVXAUSA-N 498.074 3.037 0 40 JGAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(Cl)cc1 20023132 LCKUMOVQJMBJIH-AWEZNQCLSA-N 473.378 3.271 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3sc(C)c(C)c3C(=O)OC)CC2=O)cc1 21146466 QDLCGBXAVGFZGB-HNNXBMFYSA-N 474.535 3.085 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 22231272 GTAHXHYBGNEQQM-UHFFFAOYSA-N 479.602 3.380 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 22366847 CPKUMOQWUWRLMB-UHFFFAOYSA-N 496.532 3.119 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)cc1 22428655 VFUFVBSMGAZKFM-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccccc2F)CC1 23441471 AHOKNPOPCZNDDR-UHFFFAOYSA-N 459.587 3.348 0 40 JGAB COc1ccc(NC(=O)c2ccccc2S(C)(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1 23687027 PPNCLTJKIBQYEK-UHFFFAOYSA-N 478.523 3.291 0 40 JGAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2Cl)cc1 23797575 OJTGKSNKTADBMJ-JOCHJYFZSA-N 494.979 3.326 0 40 JGAB COCCNC(=O)CSc1ccccc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23936373 KIOSNBJYPNFXLS-UHFFFAOYSA-N 484.647 3.109 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3coc4cc5c(cc34)CCC5)cc2)CC1 25009406 VIQAYJMBQQZWIG-UHFFFAOYSA-N 467.591 3.429 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 32797266 XPVODZAAQSGMTL-JOCHJYFZSA-N 469.538 3.345 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 32810020 HARUIYISJXDZCN-UHFFFAOYSA-N 456.534 3.126 0 40 JGAB Cc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)cc(=O)oc2c1C 32946859 PJTWZYVJFYIRGX-LJQANCHMSA-N 471.531 3.224 0 40 JGAB O=C(Nc1ccc(F)cc1F)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996206 ZEHDMGHEICXSKW-UHFFFAOYSA-N 458.450 3.043 0 40 JGAB COCCn1c(SCc2nc(-c3ccccc3C)no2)nc2cc3c(cc2c1=O)OCO3 33279727 MXMBHTFVJIXZLH-UHFFFAOYSA-N 452.492 3.422 0 40 JGAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)o1 33771115 ZSTCEQIVLCIMMT-VIZOYTHASA-N 481.866 3.428 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nc4ccccc34)cc2)CC1 35355428 DRGJLEXZNOZINE-UHFFFAOYSA-N 450.564 3.301 0 40 JGAB COCCN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1nc2ccccc2c(=O)[nH]1 35361694 VZJAJFXFRDRQNU-UHFFFAOYSA-N 478.549 3.442 0 40 JGAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCC(Cc3ccccc3)CC2)cc1 36594767 NSTXCZIEHCQFGE-DNQXCXABSA-N 461.649 3.143 0 40 JGAB C[C@@H](NC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)c(F)c1 40160980 PRQPUWJNFRYOIH-CQSZACIVSA-N 454.495 3.062 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641066 FFZBBSVQUDWNEY-HSZRJFAPSA-N 462.554 3.323 0 40 JGAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O 67235411 YZIXYVBWSXWPIP-UHFFFAOYSA-N 456.424 3.363 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287541 FDCBFMJEGBHLJB-VWLOTQADSA-N 494.592 3.087 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(Br)cc1 101387153 RHORIRFNDYPCRX-JKSUJKDBSA-N 462.691 3.034 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)c(OC)c1OC 102742641 GGNQMPXERRPSBP-QBGRHDTRSA-N 487.475 3.077 0 40 JGAB CCOC(=O)[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218226685 HUHCKIPGDXKJLU-BJLQDIEVSA-N 452.370 3.205 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222450170 KXSRSLNMDMXIRI-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223857264 PSQHNJOVFHQBCN-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)Cc1ccccc1Cl 224518523 ROWPCMKSOQPDKK-UHFFFAOYSA-N 450.004 3.014 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224622816 XDEJRVZVKBLNDT-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224626487 XNFWPMVVFJLAOS-QHCPKHFHSA-N 473.639 3.073 0 40 JGAB Cc1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1 224708222 NUNCUQMOZDDPQD-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc(OC)c1)S(C)(=O)=O 224848466 CLELQZWJEXZDLG-JOCHJYFZSA-N 460.596 3.104 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CN2S(=O)(=O)c1ccccc1 225005819 SQAVJQVLMRCPQQ-RUZDIDTESA-N 493.585 3.427 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 225188737 RFUFGJHTWYWVSS-OAQYLSRUSA-N 479.602 3.354 0 40 JGAB COC(=O)c1ccc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 225228250 FKTWKORGOCPVEY-UHFFFAOYSA-N 473.595 3.450 0 40 JGAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225491703 LIIARZRABCECNN-GOSISDBHSA-N 459.587 3.184 0 40 JGAB COCCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1 225901789 ALPFLVDEDACPJG-UHFFFAOYSA-N 453.597 3.261 0 40 JGAB C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4C 229775022 LRIXRCMMIFKCDB-MQQSXGJWSA-N 477.605 3.362 0 40 JGAB biogenic,in-vitro CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OC)c3OCc3ccccn3)CCN2C)c1 257297640 RIFXJOBZAQBPAE-QHCPKHFHSA-N 474.561 3.158 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccccc1 408559006 VAJALMSSZCKLEN-UHFFFAOYSA-N 451.548 3.458 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 408613283 WCYCDCXWPDAWDN-UHFFFAOYSA-N 467.975 3.235 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)cc1 408650351 AXXNTGLYKUWJNP-LTSYSURUSA-N 474.513 3.189 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408655574 HPBPVCWHIJIPQA-WIYYLYMNSA-N 466.534 3.417 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408656079 IIYCCVYTXRTFFB-VRIGVRMUSA-N 498.576 3.037 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CNS(=O)(=O)c1ccc(I)cc1 408997816 ITFBYRLBPJSNHR-UHFFFAOYSA-N 464.712 3.170 0 40 JGAB COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409003437 GIWJUBUSNUSLAP-UHFFFAOYSA-N 490.622 3.395 0 40 JGAB CCOc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O 409203787 YVFGKQQZAGCVFB-OVCLIPMQSA-N 478.274 3.224 0 40 JGAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc1 585273073 ABMBJLWRTYJMGJ-SANMLTNESA-N 451.567 3.303 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 3117521 YSGGQULISLIJCC-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)c2)cc1 3253326 QUBSWTMNIAYEIF-UHFFFAOYSA-N 480.498 3.166 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)c(C)c2)cc1S(=O)(=O)N1CCOCC1 3562159 MNHCRFSYGJHRKK-XBXARRHUSA-N 495.395 3.439 0 40 JGAB CCCCCn1c(SC[C@@H]2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O 4101099 HLUXIOZARVJIKC-IBGZPJMESA-N 486.638 3.195 0 40 JGAB COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)c1 5434037 LWPCZFDCMMFQFA-ONCXSQPRSA-N 454.508 3.409 0 40 JGAB biogenic,in-vitro C[C@@H](NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 6283205 CSUZQPWEGXIUQR-QGZVFWFLSA-N 466.607 3.299 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccc(F)cc3)nc2s1 8607639 YMVVDYBIJGZGHY-UHFFFAOYSA-N 482.493 3.227 0 40 JGAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 8744926 UHAXWCSJTBBTCA-UHFFFAOYSA-N 480.502 3.071 0 40 JGAB Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 8765445 SLEDEQWFYFIXRH-DEOSSOPVSA-N 498.576 3.013 0 40 JGAB biogenic COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1 9253911 ROLSCPCTHUVRIP-QHCPKHFHSA-N 482.496 3.466 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263688 QFDBKUGWFSKPQU-UHFFFAOYSA-N 457.487 3.078 0 40 JGAB CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1 9302444 AQJFPWZOBPUTFR-UHFFFAOYSA-N 465.579 3.467 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9335134 BRJBACIJMZFYCS-UHFFFAOYSA-N 462.955 3.261 0 40 JGAB COc1ccc(-c2cc3ccc(OCCN4CCC(C(N)=O)CC4)cc3oc2=O)cc1OC 9435289 OADYSGFNJNVSMM-UHFFFAOYSA-N 452.507 3.053 0 40 JGAB biogenic CCCCN(C(=O)CN(Cc1c(F)cccc1Cl)C1CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9461603 GWJKLULPJLFJML-UHFFFAOYSA-N 494.011 3.365 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3c(C)nc4ncnn4c3C)ccc2C)cc1 9468045 AHQGFABPOVYTHL-UHFFFAOYSA-N 494.577 3.430 0 40 JGAB COc1ccccc1Nc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9585986 PDRYZNDZBMJGIQ-UHFFFAOYSA-N 470.526 3.120 0 40 JGAB Cn1cc(C(=O)Nc2ccc(Br)cc2F)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21 9659662 JZKAVMIHCHCHOT-UHFFFAOYSA-N 475.249 3.311 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 9690869 MBPNQKPTEVOMAB-UHFFFAOYSA-N 489.605 3.338 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)s1)C1CC1 9861850 BHXUPRWKCHQIAT-HNNXBMFYSA-N 482.653 3.196 0 40 JGAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccc(Cl)cc2)c1 9906182 KUULLWZVDSOVTC-UHFFFAOYSA-N 459.930 3.203 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccco1 9957379 MLIUAHYLEFMBIF-QFIPXVFZSA-N 481.574 3.434 0 40 JGAB O=C(CSCC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)Nc1ccc(Cl)cc1 9959324 AOFVRHBWSODJIQ-UHFFFAOYSA-N 460.899 3.244 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nnc(C)s2)cc1 10254719 HMUIVZSMAWADPM-UHFFFAOYSA-N 474.564 3.125 0 40 JGAB CC1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 10402577 MHFWCAJWRPKRJV-UHFFFAOYSA-N 456.564 3.243 0 40 JGAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 11380074 MZXFIDJLGWVRJR-MHECFPHRSA-N 460.515 3.412 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12391317 LWEGLHQWDXVJLK-QGZVFWFLSA-N 494.349 3.160 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](C)c3ccccc3Cl)CC2)cc1 12751125 FLUPKNLBPUSLOV-GOSISDBHSA-N 450.004 3.222 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1 12791217 XCRLBMNTENAXHY-LJQANCHMSA-N 494.375 3.220 0 40 JGAB Cc1nn([C@H](C)C(=O)N2CCc3ccccc3C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12802222 UNTVBAGJLIASCS-GOSISDBHSA-N 456.568 3.060 0 40 JGAB Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OCC(F)(F)F)cn1 12803171 ZAMNSYLPACWZEZ-UHFFFAOYSA-N 458.462 3.153 0 40 JGAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)NC(C)C)cc1 12893297 SLHUNGSMGGNQGT-QMHKHESXSA-N 455.555 3.283 0 40 JGAB biogenic CCCCCCc1nc(SCN2C(=O)c3ccccc3C2=O)c2c(=O)n(C)c(=O)n(CCC)c2n1 13098378 MLWLBWBKWVOMQJ-UHFFFAOYSA-N 495.605 3.369 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1 13117263 PRTLIARMDLPQQG-QFIPXVFZSA-N 491.679 3.280 0 40 JGAB CCCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1 13505563 RNJAWVMGNDBNKP-HXUWFJFHSA-N 482.585 3.215 0 40 JGAB Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1ccc(N2CCOCC2)nc1 13511567 FIFCPZUFCZOTSN-UHFFFAOYSA-N 458.562 3.232 0 40 JGAB Cc1ccc(NC(=O)NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1C 14022879 QKFSKENSSCRQTO-UHFFFAOYSA-N 452.511 3.031 0 40 JGAB COc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 14138867 FGMPAXTXRZVTAP-HXUWFJFHSA-N 459.568 3.076 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)N1CCCCC1)c1ccccc1 14157618 IPGXBGWRBOOEQM-FYYLOGMGSA-N 458.628 3.045 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 14228944 YNJIOIKOUPTISY-UHFFFAOYSA-N 482.961 3.310 0 40 JGAB Cn1ncc2c(N3CCN(C(=O)c4cn(Cc5ccccc5)nc4-c4ccccc4)CC3)ncnc21 14731250 DNHPHBYXZNHEMD-UHFFFAOYSA-N 478.560 3.238 0 40 JGAB CCN(Cc1csc(COc2ccc(F)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14777240 UQNWQCQSIQQJAV-UHFFFAOYSA-N 481.553 3.368 0 40 JGAB Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959811 JSLZSEDPJJJCGU-SODQHWRNSA-N 495.579 3.215 0 40 JGAB biogenic Cc1sc2ncn(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1-c1ccccc1 17705125 JFWQSXQMHVKFJS-IBGZPJMESA-N 485.631 3.392 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)o2)cc1C 17968323 ZZNGWYKPDFHYNT-CALCHBBNSA-N 470.551 3.404 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1OC 20018212 HQHYBHZHIUBCBK-QGZVFWFLSA-N 476.595 3.299 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1OC 20019293 WOWJCUVPAMUYJP-INIZCTEOSA-N 462.568 3.181 0 40 JGAB CCN1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 20079913 CHURGYGCLOHMDA-XMMPIXPASA-N 475.572 3.046 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20358641 QZRRUQGPNKCLRQ-UHFFFAOYSA-N 496.614 3.445 0 40 JGAB COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C3CCN(C)CC3)C1)C2 20503715 FKHILZWFIWQRRT-ZWKOTPCHSA-N 451.571 3.014 0 40 JGAB biogenic,in-vitro CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12 20602353 WEYZYSPRJBBHPC-KAZXEXJJSA-N 484.581 3.078 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)CC2)cc1C 21677385 USTNDVXHDCZPJD-LJQANCHMSA-N 458.580 3.299 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)o1 21760586 XNPVODQCWTXKNG-UHFFFAOYSA-N 488.591 3.494 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 21884456 ZXZZTFRUYDFKRG-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)N4C[C@@H](C)C[C@@H](C)C4)CC3)cs2)cc1 22932912 BXWJJBVLPIRYBT-OYRHEFFESA-N 483.682 3.255 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2ccc(Cl)s2)CC1 23866440 SQDBXXUDQFNWMP-UHFFFAOYSA-N 474.073 3.208 0 40 JGAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(OC(F)F)cc4)C3=O)n2)cc1OC 23956804 FRDQOYOIKJFDEI-QFIPXVFZSA-N 474.420 3.322 0 40 JGAB C[C@H](NC(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)CCCC2 25047721 KDEBKMRRWDLAJS-IBGZPJMESA-N 455.624 3.186 0 40 JGAB Cc1cn2c(/C=C/C(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)c(C)nc2s1 27107106 YUEMHILLIFDAKL-BQYQJAHWSA-N 457.987 3.462 0 40 JGAB COCCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2ccccc2c1=O 32910378 XVFZAAZOEPKLBI-HXUWFJFHSA-N 469.538 3.496 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)c1 33714731 PUWGTOJQBIIGAI-UHFFFAOYSA-N 468.959 3.405 0 40 JGAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)CC1 33785072 PKIWTTGKHVWCEF-WQLSENKSSA-N 460.293 3.179 0 40 JGAB COc1ccc([C@@H]2[C@H](C(=O)OCC(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCC(C)C)cc1OC 34258178 NCTYGLPITBDCSR-FUCAVZNHSA-N 464.555 3.142 0 40 JGAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3C(=O)C[C@H](C(=O)O)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)[C@@]21C 36612006 WXUSZELTMZPETG-CJWZFFLDSA-N 450.528 3.270 0 40 JGAB COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(I)c1OCC(N)=O 36612890 BKGQAPJQMHXJAV-UHFFFAOYSA-N 470.351 3.222 0 40 JGAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)NCCCc3ccccc3)c2=O)ccc1F 57494549 WQOYKVQWOGLGAP-UHFFFAOYSA-N 451.523 3.410 0 40 JGAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2cccnc2)no1 58264393 SMJMPIVWDJZJBP-LJQANCHMSA-N 455.540 3.043 0 40 JGAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)Nc1ccc(N2CCCC2)cc1 62736166 VMSDNPPVQZAZMK-UHFFFAOYSA-N 493.011 3.247 0 40 JGAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccccc3Cl)c(=O)c2s1 67225674 SUZRANJDRUKCGB-UHFFFAOYSA-N 453.955 3.459 0 40 JGAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)Nc1ccc2c(c1)OCO2 85644506 NTVJNIIMHVNHIX-UHFFFAOYSA-N 455.430 3.204 0 40 JGAB Cc1cccc(OCCc2nnc(NC(=O)CCN3C(=O)c4ccccc4C3=O)s2)c1C 95116406 TVVHPLICPIXQNH-UHFFFAOYSA-N 450.520 3.401 0 40 JGAB O=C(NCCc1ccncc1)c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1 96155995 TZASRLCSZJBLOI-UHFFFAOYSA-N 453.546 3.269 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 101163808 AFYQGPVTOAPMSE-UHFFFAOYSA-N 457.531 3.415 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 222729058 KNXFCJQCRIMJSA-KRWDZBQOSA-N 462.568 3.280 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222951211 AXNZCKVBXFTROD-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCN(C)c1ccccc1 222987294 BYFFWCZCPRBRMK-UHFFFAOYSA-N 459.612 3.055 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCCOc2cccc3ccccc23)S(=O)(=O)N(C)C)c1 223540864 MUVOEYJHSYRJTJ-UHFFFAOYSA-N 455.580 3.265 0 40 JGAB CCC1(CC)C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc2O1 223897238 OLOOZONQNNXSBJ-QFIPXVFZSA-N 471.623 3.435 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224144872 UIIKAUUYXYGCSY-DEOSSOPVSA-N 485.650 3.482 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(N2CCCC2=O)c(C)c1 224473242 XXHMFHJRHVOACH-UHFFFAOYSA-N 485.606 3.486 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224607134 NFNKGOKVXJBYBO-NRFANRHFSA-N 480.030 3.092 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1 224608718 OUXQJTDFTCYXQR-STZFKDTASA-N 474.473 3.434 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccc(F)cc2)s1)c1ccc(Cl)cc1 224629351 MZJCXIOKRSCEJR-UHFFFAOYSA-N 454.936 3.494 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)cc1 225006650 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100472916 DHDKDDDVUNEPLR-YVHKJVDXSA-N 497.617 3.361 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 103513552 OHTHFKGCHPERCJ-GATIMQMVSA-N 481.508 3.454 0 40 JGAB CCOc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OCC(=O)N(C(C)C)C(C)C 105741168 INKYQYRXDIJDTN-WFTGYDCDSA-N 488.650 3.084 0 40 JGAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 107767047 FZVKQXGFDSYXHL-HXUWFJFHSA-N 497.621 3.426 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222714445 WSOGSCDMUQBIFS-FQEVSTJZSA-N 473.639 3.251 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223121805 QNXKRUTYZSRQQA-IBGZPJMESA-N 486.421 3.313 0 40 JGAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223470261 LMHVCXALBZRSBT-QHCPKHFHSA-N 477.602 3.093 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223587948 RMPLFSSNPHYWRM-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB Cc1ccccc1CN1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 224325903 VNFWBARNKKRNFM-UHFFFAOYSA-N 485.650 3.187 0 40 JGAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(OC)cc1)S(C)(=O)=O 224795740 HWXVHKPLXBGVTE-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C(C)C)CN2S(C)(=O)=O 225164866 NXWJCITVQATZGU-SFHVURJKSA-N 461.565 3.118 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225221129 YCGUZJPVGOTQKD-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB COc1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 225272655 KJQWAYSARIXDLY-UHFFFAOYSA-N 450.866 3.450 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225409076 IPLNVSOVBAHJJY-MOPGFXCFSA-N 479.577 3.403 0 40 JGAB Cc1nc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)co1 257206238 BCNQGSORYGEGDI-HSZRJFAPSA-N 461.946 3.187 0 40 JGAB CN(c1cccc(F)c1)[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2ccccc2Br)CC[C@@H]1O 257216230 CTQGNDJSLRHUKZ-CCKFTAQKSA-N 499.402 3.449 0 40 JGAB C[C@]1(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)CCCN(S(C)(=O)=O)C1 257241126 HWRPQZFJFKWEIH-JPYJTQIMSA-N 458.584 3.037 0 40 JGAB CCN([C@@H]1CCOC2(CCN(C(=O)C3(c4cccc(F)c4)CCCC3)CC2)C1)S(C)(=O)=O 257326582 WXSQRQIPYVJMJB-OAQYLSRUSA-N 466.619 3.459 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nc(-c4cccc(Cl)c4)no3)C2)cc1 260890350 CKBFIEKKYDYULW-KRWDZBQOSA-N 474.970 3.416 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1Br 408630372 SPBPZWCYDAFGJZ-UHFFFAOYSA-N 494.411 3.480 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 408658347 QZSHVHZLAKIYIH-HNNXBMFYSA-N 478.332 3.285 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408669373 WFKNOZOPWQWXDQ-RCQCCBJZSA-N 488.540 3.013 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(=O)N1c1ccccc1 524732130 YSMZWOLVKPNFJF-SYCIDELESA-N 462.594 3.313 0 40 JGAB biogenic CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@@H](C)N)C(=O)O 2037879671 KPXUVMFJDVYOIA-IALVJMBCSA-N 490.000 3.023 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 927266 BBCWQNXOAFCMTE-UHFFFAOYSA-N 452.559 3.029 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(Br)cc2)N2CCCN32)cc1 1250854 UTSUDAAGHVRURF-AABGKKOBSA-N 456.340 3.383 0 40 JGAB CCCn1c(CCC(=O)Nc2ccccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6153586 UXISBVIFLSINDO-UHFFFAOYSA-N 470.595 3.347 0 40 JGAB CCN(CC)CCCNC(=S)N(CCN(CC)CC)Cc1cc2ccc(OC)cc2[nH]c1=O 6193089 QWIKVQGVGKVXAT-UHFFFAOYSA-N 475.703 3.287 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6281111 OGONSASIBZTHDV-NRFANRHFSA-N 465.558 3.064 0 40 JGAB C[C@@H](Sc1nncn1CCc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8749474 AHPNZSIFFVKVHQ-MRXNPFEDSA-N 491.664 3.486 0 40 JGAB Cc1nc(-c2ccc(CCNS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cs1 8771196 PLVNJXJIDNUQKC-UHFFFAOYSA-N 491.660 3.424 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc4oc(C)nc4c3)CC2=O)cc1 8900020 YVIVBGRWCLWLTH-MRXNPFEDSA-N 470.551 3.158 0 40 JGAB CCOCCCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2sc(C)c(C)c2c1=O 9013929 WKCAVVROWPYFPG-HZPDHXFCSA-N 453.630 3.277 0 40 JGAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC4(CC2)OCCO4)c2ccccc23)cc1C 9152487 NGDYXDGOUSNTNX-UHFFFAOYSA-N 479.562 3.070 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 9285600 XATNSZOQMMSMEN-UHFFFAOYSA-N 485.635 3.208 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2C(C)C)cc1 9403351 MTGASEWQGGUTNG-UHFFFAOYSA-N 469.567 3.204 0 40 JGAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccc2c(c1)OCO2 9420292 ZTLDEXWJDPPMOJ-SFHVURJKSA-N 468.897 3.432 0 40 JGAB O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9466338 OGZARDUGIIYFGF-UHFFFAOYSA-N 494.411 3.382 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCS(=O)(=O)c2ccccc2Cl)N2CCCC2)cc1 9492199 GUYOMSBIJZGTSX-HXUWFJFHSA-N 450.988 3.466 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1 9497989 CSSWDZZSFXUMOS-NRFANRHFSA-N 462.575 3.308 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccccc1 9645969 UDYJANBFVRDZAN-UHFFFAOYSA-N 460.533 3.377 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)NCc1ccccc1Cl 9660707 OZNGRQNBRFAPRC-UHFFFAOYSA-N 469.328 3.230 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc2c(c1)OCO2 9662183 HQHFRQPZWRRNMJ-UHFFFAOYSA-N 460.442 3.127 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)NC1CC1 9873540 RXKDXZJGZIJOPN-AWEZNQCLSA-N 456.520 3.354 0 40 JGAB CC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 10105129 FFWWBGYEDZSJCD-MRXNPFEDSA-N 459.506 3.066 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)CC1 10489897 MQNPORORBPWAQC-FQEVSTJZSA-N 489.667 3.275 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCOCC2)CC1=O 12062081 BWYGETJUUHRECF-INIZCTEOSA-N 468.941 3.078 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)oc2ccc(F)cc12 12575685 RDFDULAIWRIZLT-UHFFFAOYSA-N 474.510 3.188 0 40 JGAB CCOC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3cccc(Br)c3)CC2)nc1 12919155 HSAPZQHSOCASFF-OAHLLOKOSA-N 461.360 3.170 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 13038621 RFWCMDDAPJRDEC-UHFFFAOYSA-N 495.649 3.387 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 14240854 IRXQFPHNLZTJGC-UHFFFAOYSA-N 499.618 3.153 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)ncc2S1(=O)=O 15731762 BYSKCTAQOODGEU-UHFFFAOYSA-N 486.575 3.420 0 40 JGAB COCCCn1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839182 RFJVDQBMEONOPV-UHFFFAOYSA-N 499.615 3.176 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 18204240 OPCQZTATFSZBHC-OAHLLOKOSA-N 450.532 3.121 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20008380 JFZQWGVBMAXWFU-NRFANRHFSA-N 472.538 3.049 0 40 JGAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1OC 20048901 FSWPCZZNQPLBGP-INIZCTEOSA-N 462.568 3.378 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1Cl 20459463 IJQDDDOGZOPHBL-UHFFFAOYSA-N 452.916 3.453 0 40 JGAB O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503605 WBXKPTVLMSDLBX-PZJWPPBQSA-N 459.546 3.200 0 40 JGAB biogenic,in-vitro COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F 20734054 LTUQKCKRMZDPOB-WMLDXEAASA-N 472.489 3.260 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N1CCc2ccccc21 21555113 UURSCRDSNZIXLK-IBGZPJMESA-N 478.618 3.189 0 40 JGAB Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 24132609 ZSGRORIBEKEWRT-UHFFFAOYSA-N 485.556 3.468 0 40 JGAB CCn1cnnc1-c1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1 25286745 HTAULVRLKPIECZ-UHFFFAOYSA-N 459.597 3.382 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)ccc1Cl 26117760 BMVVRKYFBMBVPA-UHFFFAOYSA-N 484.983 3.122 0 40 JGAB O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32463469 KBOREEVKMVSDCZ-NRFANRHFSA-N 459.587 3.139 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OCCC(N)=O)cc3)cc2)ccc1F 32933096 WKRBOVCTMTUDRT-UHFFFAOYSA-N 471.510 3.441 0 40 JGAB Cc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4F)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1 33939884 ALTVGHAJKGIILS-BDNZQBKCSA-N 491.563 3.338 0 40 JGAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)CN3C(=O)c4ccccc4C3=O)cc(=O)n2o1 35378644 MPPHWTFNAHIAMT-UHFFFAOYSA-N 492.875 3.063 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)n2nc(-c3ccc(C)c(S(N)(=O)=O)c3)c3c(c2=O)CCCC3)cc1 35477210 NAKYMYOAPAKFJN-KRWDZBQOSA-N 480.590 3.253 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 35900377 NXTILTKONQHECS-WPOPCZOYSA-N 486.524 3.274 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)C1 36988449 MCNHCDHHWXZUGG-NHCUHLMSSA-N 459.594 3.288 0 40 JGAB O=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 44949045 YRCCJCANNKDDAR-UHFFFAOYSA-N 462.443 3.137 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2cccc(-n3cnnn3)c2)c2c[nH]c3ccccc23)cc1 48285960 VXHHUKLKNVIZNO-QFIPXVFZSA-N 474.546 3.263 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)CCC4)c2=O)c1 57426901 VDZMSEQTWZBVIH-UHFFFAOYSA-N 461.543 3.409 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3ccc(OCC(F)(F)F)nc3)C2)cc1 58305029 RVTDBJMPKMVTCZ-MRXNPFEDSA-N 471.501 3.162 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cccc(C(F)(F)F)c1 64817640 BLFULKDQLUSQSM-UHFFFAOYSA-N 485.466 3.394 0 40 JGAB CCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c2c1C 84795583 FVVGGNJYGZZTCB-KBPBESRZSA-N 460.600 3.337 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(CCS(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1 96941296 YYXAPOWOPXVGAK-UHFFFAOYSA-N 460.987 3.290 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(Br)c4)no3)C2=O)cc1 101311517 JQKRKNLNRIVFHV-SJORKVTESA-N 483.282 3.001 0 40 JGAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 108218800 OPGYHKXTHVFMMQ-IUXPMGMMSA-N 462.430 3.192 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223522538 SUOTYZBDINKWCU-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224065307 UTAFPKDGDRMKIW-INIZCTEOSA-N 481.565 3.063 0 40 JGAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 224507718 YZRMFXGSJLAVJD-VWLOTQADSA-N 496.585 3.464 0 40 JGAB CC[C@@H](NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 224696449 RICKUHPRFUJYCW-HXUWFJFHSA-N 466.625 3.212 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 225003850 LZKWSGASMDRPMI-QFIPXVFZSA-N 471.623 3.136 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 225191049 IWEJTJMODMVJPH-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225432407 KXTIVYVAONCLAO-LEWJYISDSA-N 473.639 3.136 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225504609 IRRSQPCGPZDVNL-RUZDIDTESA-N 493.629 3.147 0 40 JGAB FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC[C@H]2CCCO2)n1 225910196 MCJPMBIGKRZMNL-MRXNPFEDSA-N 466.533 3.287 0 40 JGAB O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)CN1CCCCCC1=O)CC2 257222497 DTMNOXHIYNVYJM-QHHAFSJGSA-N 453.583 3.157 0 40 JGAB CCc1noc(C)c1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257308027 TVCYVHWFUSRDEX-VWLOTQADSA-N 473.545 3.235 0 40 JGAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c(OC)c1 408595222 UIQQYEUJUFMLAW-UHFFFAOYSA-N 468.959 3.405 0 40 JGAB COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)on2)cc1 408670431 PXNZKTQEMCZUPF-UHFFFAOYSA-N 467.478 4.075 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1OCC(=O)O 409248694 IACOFFIKAYNPFL-VIZOYTHASA-N 461.268 3.014 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 409320728 CCRPTSJVRXQFJT-UHFFFAOYSA-N 496.541 3.478 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 409411639 YHSWHHYZYLFMAY-UHFFFAOYSA-N 467.547 3.424 0 40 JGAB COc1cc(CN(C)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCN1CCOCC1 585274751 ZYIIOTRAAYEKRR-XMMPIXPASA-N 481.637 3.471 0 40 JGAB O[C@H]1CCN(Cc2cccc(OCCCn3ccnc3)c2)C[C@]1(O)COc1ccc(Cl)cc1 585281952 VKCXOVISFCVPOG-DQEYMECFSA-N 471.985 3.382 0 40 JGAB O=C1Cn2cc(nn2)CN(C(=O)c2oc3ccccc3c2-n2cccc2)Cc2ccccc2OCCN1 643555525 ADQBFMYLHKXGIO-UHFFFAOYSA-N 496.527 3.166 0 40 JGAB COc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 778658 ZWJCKBRVIWGJGX-UHFFFAOYSA-N 472.494 3.440 0 40 JGAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 945092 OUZIQDQETAMSAL-UHFFFAOYSA-N 464.503 3.457 0 40 JGAB Cc1ccc(N2C(=O)[C@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)N=C2O)cc1C 2422270 JFGBXXSUVGIRIN-KRWDZBQOSA-N 461.849 3.455 0 40 JGAB CCOC(=O)C1CCN(C[C@@H](O)COc2ccc(Br)cc2Br)CC1 3265314 CJLLVDGLDXHEJL-CQSZACIVSA-N 465.182 3.226 0 40 JGAB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1 3367453 SGSRYATZZYQUGF-NRFANRHFSA-N 489.509 3.240 0 40 JGAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NCCC(C)C)cc1 6134341 RQYZTDNLBAQLHN-SFHVURJKSA-N 482.560 3.067 0 40 JGAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCCC2)cc1 7059526 GRZQPCBNVQRHSI-OAQYLSRUSA-N 499.637 3.408 0 40 JGAB CC(C)CCNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8791694 WZFJFCNMZVBIJE-UIDQEFQQSA-N 458.562 3.305 0 40 JGAB biogenic CN(C(=O)/C(=C/c1ccccc1)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8825448 QQPXPMSOMOOQTB-OQKWZONESA-N 452.514 3.371 0 40 JGAB CCOC(=O)N1CCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(OC)cc2)CC1 8971314 YSJRQRUSFQDOKK-UHFFFAOYSA-N 465.506 3.181 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1 9015194 IMIUEZOBCBTLIV-KQWNVCNZSA-N 457.534 3.361 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N(Cc1nc3ccccc3c(=O)[nH]1)C[C@@H]1CCCO1)O[C@H](C)C2 9223829 RDQCYQVOJZDMDR-ODBONLNUSA-N 475.545 3.476 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)s2)c1 9949924 QXLXFEYHHAWYES-MRXNPFEDSA-N 482.653 3.341 0 40 JGAB CN(C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3 10068182 DKDFXSYZCRCNCJ-UHFFFAOYSA-N 475.592 3.174 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)N1CCO[C@@H](C)C1 10609089 VNUVCMIEVHGCII-QFIPXVFZSA-N 480.609 3.047 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC 12479253 IWARFEMVTKQQKI-LJQANCHMSA-N 494.596 3.250 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(C)cc(C)c2)c1 12632868 AUPOMVAFDUCEIG-UHFFFAOYSA-N 458.628 3.338 0 40 JGAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1 12640970 NDUAHJZGTCDMGG-UWJYYQICSA-N 473.570 3.316 0 40 JGAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@H]1CCCO1)c1cccs1 12640982 NDUAHJZGTCDMGG-UTKZUKDTSA-N 473.570 3.316 0 40 JGAB Cc1nn([C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12788566 LPNUMNSBPJPCHR-MAUKXSAKSA-N 456.568 3.452 0 40 JGAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@H]2C(N)=O)c1C(=O)N1CCCCC1 12922223 AZNGFYOCIMEHKK-SFHVURJKSA-N 454.596 3.238 0 40 JGAB Cc1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1C 12987375 RXXHXFNXZYVLKO-UNOMPAQXSA-N 455.511 3.025 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1 13041887 NAGUQUYPDWQEAR-KRWDZBQOSA-N 480.517 3.151 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C[C@H]2CCCO2)cc1 13163509 AGYBYUTYAKRIGQ-IRLDBZIGSA-N 478.578 3.331 0 40 JGAB O=C(CSc1nnc2sc3ccccc3n12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13416488 CCIAXYCURICBJQ-OAHLLOKOSA-N 451.533 3.330 0 40 JGAB COC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1 13722309 VTKWWAWZJKUYEC-MRXNPFEDSA-N 485.514 3.019 0 40 JGAB biogenic CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@@H]1CCCN12 16033618 IHJYXJPCPILYFJ-CMCWBKRRSA-N 453.901 3.325 0 40 JGAB Cc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)CC2)nc(C(C)C)n1 16103344 BVBANVZGUJDIAD-UHFFFAOYSA-N 485.654 3.291 0 40 JGAB C[C@@H](OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC(C)(C)C 16164501 HIHFZZGRAQHAQA-GOSISDBHSA-N 479.643 3.312 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(Br)cc1 17189737 YDJBCRZBPBCEQQ-UHFFFAOYSA-N 465.307 3.008 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 19501966 MZEBDEKYXLFBLK-GHIUXRNCSA-N 496.560 3.183 0 40 JGAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 21884408 PAXRFJKASJQWTE-SFHVURJKSA-N 475.574 3.243 0 40 JGAB CC[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(OC)cc1 22332083 AUEIWPHVQDSBHG-GOSISDBHSA-N 455.374 3.491 0 40 JGAB Cc1ccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C 22914605 JXKASCDXUGQOJJ-HSZRJFAPSA-N 487.600 3.110 0 40 JGAB COc1ccccc1CNC(=O)[C@@H](C)N1CCN(Cc2ccc(Br)s2)CC1 22934710 HYTDHYMDYPIXRL-OAHLLOKOSA-N 452.418 3.342 0 40 JGAB CCOc1ccc(-c2noc(CCC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)n2)cc1 23111795 GBMVJFKREUWXKR-UHFFFAOYSA-N 472.567 3.071 0 40 JGAB CN(c1ccc(OCC(=O)NCC(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1 24842383 JJRYUEUYLHCQSO-UHFFFAOYSA-N 481.290 3.332 0 40 JGAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 28507424 NYCZECIFRZDCCZ-UHFFFAOYSA-N 464.522 3.393 0 40 JGAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Br)cc1 30852140 QCCMZJWUUNCGMJ-UHFFFAOYSA-N 468.354 3.446 0 40 JGAB Cc1noc(C)c1CSc1ncccc1C(=O)O[C@H](C)C(=O)Nc1sccc1C(N)=O 32776260 RPFUMYMAYFOKFM-GFCCVEGCSA-N 460.537 3.323 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)N(C)Cc2ccccc2N2CCCCC2)c1 32803142 KNWNXXMEYGEHCR-UHFFFAOYSA-N 458.628 3.414 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 32910954 ZXTQYJZBVABHOQ-NTKDMRAZSA-N 485.556 3.359 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3Cl)CC2)c1C 34853940 FPTYHKPPDGYOCC-UHFFFAOYSA-N 464.031 3.196 0 40 JGAB COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 34867536 SYCIXYJAYQYGCK-UHFFFAOYSA-N 453.564 3.102 0 40 JGAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 34886112 HQTQRRCAAZOYPL-UHFFFAOYSA-N 469.545 3.232 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2ccc(F)cc21 40284813 KBBQVPWYDQMVBF-OAQYLSRUSA-N 468.510 3.423 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2nc(-c3cccs3)oc2C)cc1C 45766157 YTTJEIIYAZANKC-LPHOPBHVSA-N 476.576 3.196 0 40 JGAB O=C(NC[C@H]1CCCO1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421099 UKBYIQPIDKCWER-OAHLLOKOSA-N 456.543 3.302 0 40 JGAB CCOC(=O)C1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)CC1 57487186 OFXWQGSWKFKGGZ-UHFFFAOYSA-N 468.510 3.024 0 40 JGAB C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 58159214 FNVYQRMBMBSBLZ-RHSMWYFYSA-N 475.558 3.389 0 40 JGAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 59816776 PBJWNMKKKMZDLO-TYNCELHUSA-N 474.359 3.364 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(F)cc1 102621658 SWARATDWIPJEPZ-SJLPKXTDSA-N 467.522 3.048 0 40 JGAB C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 211762798 JNJCOUIAJPRCEQ-YCRPNKLZSA-N 498.532 3.435 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222749303 NXQUFNSHOFETOU-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222819134 NNCQLNCXIOQWNX-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB COc1ccc(C(=O)N2CCc3cc(Br)ccc32)cc1S(=O)(=O)N1CCCC1 222904156 HKWLGUMDOHMPCI-UHFFFAOYSA-N 465.369 3.445 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 222911476 FYSILUYHIDXOHJ-QGZVFWFLSA-N 480.030 3.222 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223070002 OXRMECPMDFQESJ-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224366970 UUZQOIQYFYBFHT-FQEVSTJZSA-N 483.993 3.189 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 225336274 NFBLLMHLGKQJSY-UHFFFAOYSA-N 466.972 3.049 0 40 JGAB CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 225964025 GWRYARLQAWYZJK-XMMPIXPASA-N 493.585 3.215 0 40 JGAB Cc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)nc(N2CCOCC2)n1 257234299 GSXGKTLLHKDCLB-LJQANCHMSA-N 465.529 3.359 0 40 JGAB CC(=O)Nc1cc(NC(=O)CN2CCOC[C@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)ccc1C 257333869 YDLNLMMVJGJHGN-DEOSSOPVSA-N 486.956 3.273 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260943097 TWFMMBXPFXRLOS-DYESRHJHSA-N 466.625 3.129 0 40 JGAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1 408701037 QJUSCJLEGBHWSK-IBGZPJMESA-N 474.579 3.264 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc2ccccc12 409028578 PJNGULMDXKQIET-UHFFFAOYSA-N 451.548 3.481 0 40 JGAB COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(F)c1 409048166 QUSVHAKHMUJLIY-VGOFMYFVSA-N 468.222 3.198 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NC[C@@H]1CCCO1)OCCO3 891344 WHWIRJBOCUMHFX-FQEVSTJZSA-N 483.565 3.494 0 40 JGAB COc1cc2nc(C3CCC3)n(NC(=O)[C@H](OC(C)=O)c3ccccc3)c(=O)c2cc1OC 1365207 BVBAOSLGFRVDAK-OAQYLSRUSA-N 451.479 3.056 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 2132065 XTTCLIVISRVZBY-YDLHNXBPSA-N 451.910 3.088 0 40 JGAB biogenic O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1C(F)(F)F 3286936 VUVWRZXZCULBOA-UHFFFAOYSA-N 476.498 3.350 0 40 JGAB C[C@H](On1nnc2ccc(S(=O)(=O)N(C)C)cc21)C(=O)Nc1c(Cl)cc(Cl)cc1Cl 3342075 ZVJZRWBSUYCMMY-VIFPVBQESA-N 492.772 3.098 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N[C@@H]1CCCc2ccccc21 3372777 NZODTPPUMHDHNR-JOCHJYFZSA-N 458.470 3.426 0 40 JGAB CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 4103367 AYUGLLPDANBDPM-UHFFFAOYSA-N 475.574 3.009 0 40 JGAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)COc3ccccc3)nc1[C@H]2CC(=O)O 4222296 SJXZDJLOKGERDU-FJPMOXAOSA-N 474.579 3.051 0 40 JGAB biogenic,in-vitro CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4ccc(OC)cc4n23)n1 6089398 NECJXAHYRHNUCZ-UHFFFAOYSA-N 471.564 3.492 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1=O 8860814 NTXFATGTKIQFMO-MUUNZHRXSA-N 495.539 3.033 0 40 JGAB Cn1c(CNC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)nc2ccccc21 9338276 IDEAEFDHMDZPGE-UHFFFAOYSA-N 492.557 3.465 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](Nc1ccccc1)c1ccccc1 9712397 VUVCOBGRTSQKTN-HSZRJFAPSA-N 451.548 3.499 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9815883 XRKRCJBXCIGSQH-HXUWFJFHSA-N 468.604 3.457 0 40 JGAB C[C@@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9882242 UDADILNYYYTZJF-YERPZDBWSA-N 467.519 3.413 0 40 JGAB CCc1n[nH]c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 9911228 IZMZIBGDBYBPCY-LBPRGKRZSA-N 458.009 3.314 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 9950211 UDCRZJMMDZUURE-UHFFFAOYSA-N 481.574 3.454 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2Cl)n2nnnc2N1 10231990 OHSVVIFZZKTXRG-MRXNPFEDSA-N 474.702 3.414 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)c(Cl)c1 10490335 JARKHMSMQDJHMS-UHFFFAOYSA-N 467.906 3.200 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 11907085 VTRHIEGUCWZJIS-OAQYLSRUSA-N 496.994 3.246 0 40 JGAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NCCC(C)C)c1 12479241 AEJBZRNUZVOROD-GOSISDBHSA-N 452.534 3.372 0 40 JGAB CC(C)CN(C(=O)CN1CCCSc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12586217 AFRULGSACNQGRK-UHFFFAOYSA-N 493.633 3.159 0 40 JGAB O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12755821 KONPZRPOSOMRDG-UHFFFAOYSA-N 470.469 3.013 0 40 JGAB Cc1sc2ncn(CC(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c(=O)c2c1C 12893819 JYDXHVJQXFAYFU-UHFFFAOYSA-N 453.593 3.029 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c1 13131410 JLPNLKMZEBNJLH-UHFFFAOYSA-N 480.498 3.455 0 40 JGAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2)Nc1ccccn1 13151162 NXHQNYVMLJTMKB-UHFFFAOYSA-N 466.538 3.054 0 40 JGAB Cc1ccc2c(c1)c1c3n2CCN(C[C@@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@@H]3CCC1 13425559 MFVKDNKNTHGWSQ-GBXCKJPGSA-N 462.594 3.055 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502755 NZJAGFDCSQRYTD-OAQYLSRUSA-N 477.652 3.283 0 40 JGAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1C 13669623 FAYHMVKVAMQWED-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB CC[C@H](c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1Cc1ccccc1)N(C)C 14023042 QQVYLXKWUMOPCP-HXUWFJFHSA-N 496.637 3.009 0 40 JGAB COC(=O)C1CCN(Cc2nc(O)c3cc(Br)cc(Br)c3n2)CC1 16517041 WOFWXFHPQWEQHC-UHFFFAOYSA-N 459.138 3.245 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18115382 AHCFMHQXOHBPPB-LWYYNNOASA-N 480.318 3.055 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 20039908 UBHMEMMIOXVNAB-UHFFFAOYSA-N 470.570 3.178 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2-n2ccnc2)S(C)(=O)=O)cc1Cl 20111044 UBDNDEJOYNKADL-OAHLLOKOSA-N 462.959 3.005 0 40 JGAB O=C(O)c1cc(I)cc(I)c1Br 20134644 HXOGOWGNXXQAHW-UHFFFAOYSA-N 452.811 3.357 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3CCc4ccccc43)CC2)c1 20459808 QVIWWJMSWVADPB-UHFFFAOYSA-N 455.624 3.106 0 40 JGAB CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2 20503121 YDHMTAXWRPUWLK-KRWDZBQOSA-N 461.522 3.075 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2c(c1)CCN2C(C)=O 21279895 ACMYVYKTGFURTB-UHFFFAOYSA-N 453.539 3.482 0 40 JGAB COc1ccc(-c2nc(CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)cs2)cc1OC 22012188 AEJOCWZLXSBFEV-GFCCVEGCSA-N 467.594 3.480 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1C 22268555 TZIMIKLTJPNQAB-JOCHJYFZSA-N 481.574 3.021 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)Oc2ccccc21 24190338 HXBQBSWLAJGKKO-JOCHJYFZSA-N 485.650 3.450 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)C2=O)cc1 24788819 NDBGMNZUZGDANM-HHHXNRCGSA-N 476.577 3.454 0 40 JGAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 24938647 YTKVDFMYVOPCGN-UQBPGWFLSA-N 485.487 3.257 0 40 JGAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)Cc2cc(C(C)=O)ccc2OC)CC1 31778642 HYUUMVOHPBPCGU-QHCPKHFHSA-N 458.942 3.152 0 40 JGAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1 32640251 UWJLQJVXZIXNLF-IEBWSBKVSA-N 465.547 3.295 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(-c4ccc(Cl)cc4)nn3c2=O)cc1 33309427 PSZXZFQWDIQBEY-UHFFFAOYSA-N 451.870 3.027 0 40 JGAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 33937160 BSKUUBNHJXMCFC-TZIWHRDSSA-N 492.536 3.169 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(F)cc21 36359599 AHPCSMQHMHMIQD-QHCPKHFHSA-N 489.931 3.341 0 40 JGAB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCC(=O)OC(C)C 36612744 ATRIYKVERJHOPJ-HSZRJFAPSA-N 483.590 3.135 0 40 JGAB Cc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1cc(Cl)cc(Cl)c1 38830216 NOFBCRAXGUHIKI-UHFFFAOYSA-N 452.386 3.258 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 57478275 HJFGXXRZQOHFIP-QHCPKHFHSA-N 452.530 3.127 0 40 JGAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1OC 57487212 GAZIEYPRPUMZSJ-UHFFFAOYSA-N 462.462 3.267 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57594937 OHLHVAJWEDRNQN-QHCPKHFHSA-N 494.596 3.393 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)sc2c1 59489668 BIXZOUQUFHUASY-AWEZNQCLSA-N 477.637 3.148 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)cc1)CC(=O)N2c1ccc(OC)cc1 66089675 JJUPKCCQSHEXHI-SFHVURJKSA-N 454.504 3.300 0 40 JGAB COc1ccc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)cc1OC 67285319 IYLLNMKZZCLBAO-UHFFFAOYSA-N 473.533 3.464 0 40 JGAB CC(C)[C@H](NC(=O)CNC(=O)c1c(Br)nn(C)c1N)c1ccc(C(C)(C)C)cc1 72272265 UEXFVNHMOQFKDJ-KRWDZBQOSA-N 464.408 3.306 0 40 JGAB COc1cc(C(=O)COC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](C)N3)cc(OC)c1OC 98086784 RUTQEWZYTOFGJY-QFYYESIMSA-N 457.405 3.256 0 40 JGAB CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@@H](C(=O)C(=O)OC)c1nc2ccccc2nc1O 101388402 QGURYSGOPFGJIB-SFHVURJKSA-N 463.490 3.055 0 40 JGAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc2ncccc12 101508798 WRUALNNMVQOUDO-HDICACEKSA-N 498.580 3.214 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102086508 KNJJNPRPAWECJH-DPPJIKRNSA-N 454.526 3.492 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1F 214283269 WGLNJFAMTSEKRT-FYJGNVAPSA-N 486.521 3.308 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222496680 IRZUJXXKPNYVLY-QFIPXVFZSA-N 499.633 3.252 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222985721 ZQUSJVCJAHKONW-HSZRJFAPSA-N 481.618 3.468 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223223915 PXEDQRVVHSLRBM-QFIPXVFZSA-N 491.629 3.443 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223476889 SRBOIKYNSAZJKW-NRFANRHFSA-N 480.030 3.010 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 224247847 BJFAZNBZRKJEOE-UHFFFAOYSA-N 498.020 3.137 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224750248 GFLWKHNGRCLJMS-QHCPKHFHSA-N 491.629 3.480 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225483785 NVDIQQGEHUACBL-KRWDZBQOSA-N 476.595 3.307 0 40 JGAB COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225997282 IDPHBZUQDGNVJX-UHFFFAOYSA-N 478.018 3.010 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248129010 JGCJTZYXXRWQMW-VPBXCIAMSA-N 495.491 3.185 0 40 JGAB COc1cccc(O[C@H]2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3C)CC[C@@H]2O)c1 257205347 AYPRTBYRIVFCAG-SFTDATJTSA-N 456.930 3.282 0 40 JGAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@H]2COCCN2C2CCOCC2)CC1 257269154 MOUQQUBPKWDCRM-JOCHJYFZSA-N 466.582 3.163 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1cncc(-n3ccnc3)n1)C(=O)CO2 257330254 XNPSXOGQNOAKDU-IBGZPJMESA-N 460.538 3.049 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc2c(c1)OCO2 408557714 OLEIDMJLXVRNJO-UHFFFAOYSA-N 452.488 3.184 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408654274 GDFHFDUMXKLVNP-LQOLNCQKSA-N 465.333 3.307 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408663613 YURLWNRIHJVFJB-CQSZACIVSA-N 464.396 3.027 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1O 409023101 DGPMMIVUNYIUCU-OVCLIPMQSA-N 460.284 3.003 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O 409201267 KZHQOUNCESFCBE-OQLLNIDSSA-N 486.340 3.381 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)c1 409352353 VKQDREFLCWWZPZ-UHFFFAOYSA-N 467.551 3.294 0 40 JGAB O=C(c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2)N1CCC(c2nc3ccccc3s2)CC1 585188808 UKOLIYMDSLHSKJ-MRXNPFEDSA-N 470.620 3.361 0 40 JGAB C[C@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)C1 913387 XGVVAKXAQOSSLZ-OYHNWAKOSA-N 450.543 3.222 0 40 JGAB O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1298563 RDHQTQVJEYKEJZ-UHFFFAOYSA-N 453.973 3.017 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1784493 HNVQKAKUFKBPFP-WLJFKGHSSA-N 496.972 3.377 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CCS(=O)(=O)Oc4ccccc4)C3=O)ccc2c1 2701321 OIMYMBAJQDJWFY-HSZRJFAPSA-N 454.504 3.024 0 40 JGAB O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cc2ncc(Br)cn2n1 2793809 YOYAVCGIAIAOJY-UHFFFAOYSA-N 450.659 3.176 0 40 JGAB CC(C)CCN(C(=S)NC(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3305838 LCHJWVNCYPPWPC-UHFFFAOYSA-N 471.627 3.001 0 40 JGAB CCCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC 6481563 IJIYTMSXAANJGE-MRXNPFEDSA-N 475.615 3.201 0 40 JGAB CCCc1n[nH]c2c1[C@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2 8568294 GMAMLEBQOPOKEO-VWLOTQADSA-N 462.481 3.070 0 40 JGAB COCCN(CCOC)C(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 9090286 OYPOJXUNFCJIJE-UHFFFAOYSA-N 460.474 3.241 0 40 JGAB C[C@H](NC(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)c1ccc(-c2ccccc2)cc1 9155145 GFXHJVSGJVZOIL-ZWKOTPCHSA-N 484.647 3.429 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O 9167189 HYPKUIZPAUKUBT-VWLOTQADSA-N 452.474 3.046 0 40 JGAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc1)n2C 9443828 YLNLWJWRWJRLLW-XBIFPAPLSA-N 459.593 3.087 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC(C)C)cc1 9490904 TXWYPBRAONKXFS-UHFFFAOYSA-N 498.623 3.482 0 40 JGAB O=C(CN1CCC[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9501766 XMWXQWONDGBKGN-CQSZACIVSA-N 460.046 3.133 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CCNC(=O)c1ccc(Br)cc1 9725226 BEYLJANMXQYYGG-UHFFFAOYSA-N 452.736 3.286 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1 9744826 AVVXDRUDAOIEIP-OAQYLSRUSA-N 492.041 3.057 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747320 QASDMSVHKHCHPX-HXUWFJFHSA-N 478.014 3.014 0 40 JGAB O=C1C[C@@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1Cc1ccc(Cl)cc1 9906806 HQQSJRBMHSPIMK-XMMPIXPASA-N 485.003 3.393 0 40 JGAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)c1cccnc1 9939950 UEVRWELUPPFAGJ-ZDUSSCGKSA-N 487.807 3.275 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 10900376 LZCSZMYLKZSTLM-UHFFFAOYSA-N 482.606 3.277 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 12473066 IBTPHWNKNBLVEI-TYHYVREOSA-N 483.634 3.471 0 40 JGAB CC1CCN(c2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 12510508 OIORBWYUWSBISS-SFHVURJKSA-N 473.595 3.390 0 40 JGAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 12660164 GMCXBLPYMWJNTF-FGZHOGPDSA-N 451.523 3.319 0 40 JGAB biogenic COc1ccccc1NC(=O)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12710739 WKWBGZUAPUFQPW-UHFFFAOYSA-N 452.511 3.251 0 40 JGAB COc1ccc(CCNC(=O)CCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1OC 12711704 HMNYEXGXPKXIGM-CQSZACIVSA-N 473.595 3.067 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 12845186 MHPLMUQVMOKFSY-UHFFFAOYSA-N 472.611 3.277 0 40 JGAB O=C(N[C@@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br 12885558 CULXILMIKWYFAP-GOSISDBHSA-N 497.436 3.437 0 40 JGAB COc1cc(-c2noc(COC(=O)c3cccc(N4CCCS4(=O)=O)c3)n2)ccc1OC(F)F 12892550 NNAKWINKRHELBM-UHFFFAOYSA-N 495.460 3.244 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(C)cc4)n3)CC2)cc1 13001699 NQALTGVGILTFPI-UHFFFAOYSA-N 457.577 3.274 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501641 MOALVUKUZDLLPW-UHFFFAOYSA-N 484.553 3.355 0 40 JGAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502859 YKGKRKLMUUSYBS-QHCPKHFHSA-N 487.553 3.071 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13508876 MKCBWUWNHQVDMC-XMMPIXPASA-N 477.590 3.334 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 13580760 FOXSPCXSTWRHPZ-INIZCTEOSA-N 464.515 3.050 0 40 JGAB CCc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)coc2c1 14233414 ASMBMKIVSJJSQP-UHFFFAOYSA-N 485.606 3.177 0 40 JGAB COc1ccc(OC)c(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c1 14255302 AFUWARGTRJYTAN-UHFFFAOYSA-N 478.574 3.418 0 40 JGAB COc1cn(-c2ccccc2)nc1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 15631122 NEZNUKIALPQXGS-UHFFFAOYSA-N 452.492 3.205 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839038 KIHXPCLKYSIYDA-UHFFFAOYSA-N 461.566 3.194 0 40 JGAB COc1ccc(CCNC(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 16953709 NOHVDYIREUXPHO-QFIPXVFZSA-N 472.545 3.299 0 40 JGAB Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccc1 17357919 NJMJAOVFSYTGBP-UHFFFAOYSA-N 463.603 3.432 0 40 JGAB COc1ccc2cc(CN(C)C(=O)COC(=O)C3(CC(=O)N4CCOCC4)CCCC3)ccc2c1 19352603 XSGWGSLKAIJQPV-UHFFFAOYSA-N 482.577 3.159 0 40 JGAB CNC(=O)c1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)c1 19352851 WXCYQSADSLMULY-UHFFFAOYSA-N 468.583 3.093 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005761 OIZMOEFPQXYDFT-FDDCHVKYSA-N 498.601 3.479 0 40 JGAB COc1ccccc1[C@@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1CCN1CCOCC1 22610850 BZMMPSPUFCSZSD-OAQYLSRUSA-N 454.910 3.332 0 40 JGAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N(c1ccccc1)C1CCCCC1 22797134 BBDKWGPJVNUGSH-UHFFFAOYSA-N 465.623 3.240 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1C 23995313 RJODWOLHNFJBEI-QHCPKHFHSA-N 478.618 3.101 0 40 JGAB O=C(Nc1ccc(N2CCCCC2)nc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 24096836 DLPUOGALNQETKG-UHFFFAOYSA-N 474.491 3.384 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(c4ccc(C)cc4)C3=O)[C@H](c3ccco3)C2)cc1 25063242 LOGTZUOVSORUHS-NRFANRHFSA-N 486.484 3.270 0 40 JGAB C[C@H](SCc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(Cl)cc1 25688847 KMSKOYPSQCSHJU-INIZCTEOSA-N 469.028 3.299 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 26770641 BYHYQUAGTUIFEI-FBHQFGEZSA-N 498.988 3.087 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)cc1 29761872 GLMHFHKUCBWAQG-UHFFFAOYSA-N 473.595 3.120 0 40 JGAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](C)Oc3ccc(Br)cc3)c2)CC1 29805884 KQJOXTMPINNTLF-MRXNPFEDSA-N 496.427 3.181 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccc(Cl)cc1)C2 32102904 NXTIDVUBLDHHRJ-OAHLLOKOSA-N 487.965 3.031 0 40 JGAB Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616405 YPDUZVCIXLGAHC-IBGZPJMESA-N 461.547 3.091 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640135 ZKPJWWKEADZAIL-NVXWUHKLSA-N 465.984 3.062 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1 32954534 BKWFRVABOSCTBL-UHFFFAOYSA-N 480.970 3.414 0 40 JGAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 36386326 IPMMUROWWPKERR-UHFFFAOYSA-N 492.557 3.126 0 40 JGAB Cc1nc2n(c(=O)c1Cc1ccccc1)CN(CCCN1CCOCC1)CN2c1ccc(F)cc1 38829936 SWIMBNSLEXLJTO-UHFFFAOYSA-N 477.584 3.373 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN(C)CC(=O)NC1CCC(O)CC1 40152858 UCNOQYYNCFVCSS-UHFFFAOYSA-N 487.622 3.190 0 40 JGAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN(CCCOCC(F)(F)F)CC2)cc1Cl 48286255 BLDPUSSCWZRBHR-UHFFFAOYSA-N 491.967 3.434 0 40 JGAB C[C@@H](NC(=O)CN(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1Cl 48289876 ASNULUGNVXLEMT-OAHLLOKOSA-N 487.428 3.182 0 40 JGAB COCCOc1ccc(S(=O)(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCO[C@@H](C)C2)cc1 48343230 UPIFAQLVUCLGBA-KKSFZXQISA-N 486.993 3.245 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@H]34)CC2)cc1 61997544 KSGJBVQUBIUZTG-BWHHBWOSSA-N 452.595 3.296 0 40 JGAB CC(C)C(=O)NC[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)C1 62620568 HEIHIGRPPHGTKN-SFHVURJKSA-N 489.663 3.120 0 40 JGAB COc1ccc(CNC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1OC 67255461 JGHIUUWASNXTCX-UHFFFAOYSA-N 499.980 3.170 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 71835122 RFRKYPQMTIBMQJ-MSOLQXFVSA-N 466.925 3.011 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100747453 NKCLRHVYLNYHIA-HKXYFDBWSA-N 457.482 3.292 0 40 JGAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)n(C)c1C 100838446 KMZXCVGYOKBROR-IZHYLOQSSA-N 499.614 3.454 0 40 JGAB C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 100902074 CQWNJRDHSMFJFZ-GWJPAKFHSA-N 490.990 3.036 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 101130838 VUIFWAPGQXOTCO-GBXYDCMPSA-N 492.535 3.344 0 40 JGAB COc1ccc2c(COC(=O)[C@H](CCSC)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc(=O)oc2c1 101795044 MCPBGRSFIMXQKB-FHWLQOOXSA-N 473.547 3.142 0 40 JGAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(CCO)C[C@H]12 103899932 IURWXMLRTACEJY-JTHBVZDNSA-N 459.377 3.442 0 40 JGAB COC(=O)c1cn(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c2ccccc12 222582681 RYWXIAOZICYWGX-UHFFFAOYSA-N 450.900 3.196 0 40 JGAB 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CCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 6551084 BENQASPECLGWTR-JOCHJYFZSA-N 475.611 3.204 0 40 JGAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3N3CCCC3)nc2c1 8728608 HRXPNAWNOMONAZ-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 8994785 FSCOACBTRQMRKZ-SANMLTNESA-N 496.608 3.474 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1 9200956 CBVMRVSTYBCTON-UHFFFAOYSA-N 480.512 3.287 0 40 JGAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1)c1ccccc1 9217141 IFAADURLXDRIDO-QGZVFWFLSA-N 476.558 3.235 0 40 JGAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](C(=O)N3CCCCC3)C(C)C)CC2)cc1 9303730 OEZFUZFFPPDIQH-YDPRHXJPSA-N 477.671 3.233 0 40 JGAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)C2CC2)cc1 9516696 NBJHZBUBGZBQQK-ROUUACIJSA-N 458.580 3.298 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCCC2 9599754 AKQDZMVWYGCQGJ-UHFFFAOYSA-N 461.609 3.413 0 40 JGAB CN(c1ccc(OCC(=O)NCc2nc3ccccc3n2C)cc1)S(=O)(=O)c1cccs1 9731646 FNUQEQBIZQCIJW-UHFFFAOYSA-N 470.576 3.155 0 40 JGAB Cc1nn(CC(=O)N[C@@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9762626 ZANKPXRIRGCIMK-JOCHJYFZSA-N 464.591 3.445 0 40 JGAB CCS(=O)(=O)c1ccc2oc(SCC(=O)c3ccc(CC(=O)N4CCOCC4)s3)nc2c1 9864407 PDBIRKFYLJHUQQ-UHFFFAOYSA-N 494.616 3.059 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3cccnc3)c12 11696124 CCARTJJPMWITFY-IBGZPJMESA-N 461.547 3.091 0 40 JGAB CCc1ccc2oc(C(=O)N(Cc3ccc(OC)c(OC)c3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 12062526 KEBAOSQDBYDXOU-GOSISDBHSA-N 485.558 3.202 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 12412432 WDRIKOCCPGAYSG-RQLGBQGVSA-N 473.554 3.288 0 40 JGAB COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 12469496 XEHOXCRHZVFGAN-QFIPXVFZSA-N 497.527 3.296 0 40 JGAB Cc1nc(NC(=O)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)sc1-c1nccn1C 12602574 SOYAOYDJZOVYTC-HNNXBMFYSA-N 468.004 3.447 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)o3)cc2)C1 12785099 AVRNAWMRDVRRGH-KBPBESRZSA-N 450.586 3.344 0 40 JGAB Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 12816578 JGRBBPWVUCNSRL-QGZVFWFLSA-N 467.957 3.161 0 40 JGAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccc(F)cc1 12860748 UYKWFTVRZHQGDJ-IRXDYDNUSA-N 472.538 3.456 0 40 JGAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1 13008734 BEYYIFVZSYPVSU-OAQYLSRUSA-N 482.606 3.491 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)CCc2nc3ccccc3[nH]c2=O)c1C 13016352 YJFOJTDTUNCWEV-IBGZPJMESA-N 462.550 3.119 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 13069068 LIHNRVPWBATTCB-UHFFFAOYSA-N 450.499 3.144 0 40 JGAB COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCC4)c1 13561493 NHRDVBXUOAQAOA-UHFFFAOYSA-N 457.538 3.019 0 40 JGAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 13811562 VAXRNNXWNGRXFI-GOSISDBHSA-N 452.370 3.352 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)n1 14015009 COVWFDCTFHRJKM-UHFFFAOYSA-N 473.532 3.358 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1 14247548 GIESIFLHRJOUSI-UHFFFAOYSA-N 461.931 3.066 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O 14412864 SGUPWDUABQBMRI-QGZVFWFLSA-N 461.584 3.408 0 40 JGAB COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1 16047813 OVUPHKZDFQWTEZ-UHFFFAOYSA-N 459.505 3.360 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccccc1C(F)(F)F 17177641 VRJLCBAKRGSYFP-UHFFFAOYSA-N 472.398 3.403 0 40 JGAB O=C(c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)N1CCN(Cc2ccccc2)CC1 17357865 LOVKLTCBKJZIOP-UHFFFAOYSA-N 453.542 3.483 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cs1 19164103 PHUFHYIMWRREGT-VWLOTQADSA-N 490.541 3.480 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 22927162 GMJGLIALUPBQBQ-HXUWFJFHSA-N 491.661 3.454 0 40 JGAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc(OC)c1OC 22998511 LTRAPXGDOVKQDW-UHFFFAOYSA-N 475.542 3.440 0 40 JGAB COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1 23079707 WQCCUAQSXVFTGO-UHFFFAOYSA-N 479.602 3.478 0 40 JGAB Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12 23126056 FHCJBSSJYKUZHT-UHFFFAOYSA-N 499.493 3.478 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)nn1-c1ccccc1Cl 23846090 BIGVNHZBDGIKRB-UHFFFAOYSA-N 464.953 3.087 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1C 23881395 GVFPFTHXDZQDHR-UHFFFAOYSA-N 452.580 3.310 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 24602279 WLBGQMMHCUAJEP-UHFFFAOYSA-N 482.540 3.381 0 40 JGAB CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1O 31430298 WUYNAGSDZADZCE-CTNGQTDRSA-N 451.926 3.055 0 40 JGAB in-vitro CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)nnc12 35528705 BDBZHFGXLIJXOY-UHFFFAOYSA-N 478.622 3.414 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)Oc2ccccc21 37195894 YZLIQTMJERPDPW-SKCUWOTOSA-N 486.572 3.353 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)c3cccs3)CC2)cc1 40119499 NSECXAWZEVFTJH-UHFFFAOYSA-N 483.615 3.498 0 40 JGAB COc1cc(OC)cc(C(=O)NCc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)c1 41089889 AKJQKKVLCKROKG-UHFFFAOYSA-N 456.911 3.419 0 40 JGAB COCCNC(=O)CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Br 46086053 CFPOZANSMUBPCD-UHFFFAOYSA-N 487.807 3.067 0 40 JGAB C[C@@H](NCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 57380631 XBEAXIWUYRALTE-VGSWGCGISA-N 451.548 3.152 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478434 BPWWKXCDNJUSDQ-RUZDIDTESA-N 462.594 3.238 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1 72243088 MATKDZHVJZYQFR-RUZDIDTESA-N 497.592 3.198 0 40 JGAB COc1ccc(-c2cc(N3CCCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)[nH]n2)cc1 98211644 FOTSEOGHCFNADY-UHFFFAOYSA-N 466.538 3.464 0 40 JGAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 139090254 KDWFSUSOMUFITL-SMDDNHRTSA-N 465.432 3.112 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223708489 SENMAUFAWZAIFX-QHCPKHFHSA-N 487.666 3.380 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224130470 KWOYHBBEFSRPLM-OAQYLSRUSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225227379 NSVUKGGBRIVDQG-IAGOWNOFSA-N 481.565 3.063 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)s2)cc1 225439512 ZADLZYQULJOLPV-UHFFFAOYSA-N 476.580 3.407 0 40 JGAB COc1ccc2c(c1)[C@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)CC(C)(C)O2 225832231 WKXYBDGVEHUMMQ-LJQANCHMSA-N 450.532 3.015 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)s2)cc1 225853046 YHEZVQIKXCTAFP-UHFFFAOYSA-N 466.972 3.267 0 40 JGAB CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1 225879649 BVRCOZSZDGLDQP-UHFFFAOYSA-N 488.665 3.046 0 40 JGAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)no1 245229859 HODQVFPJMNASCD-RKVWBGEYSA-N 490.560 3.034 0 40 JGAB CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C2CCCC2)CC3=O)CC1 253394533 BFZQFVLXYBXUTR-JQWXVRPUSA-N 494.680 3.009 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1C 408557355 GTAXQNYRJPRMEK-QGZVFWFLSA-N 462.568 3.450 0 40 JGAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408577555 INSJSPCWQHVOCJ-INIZCTEOSA-N 493.482 3.229 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(I)cc1 408611336 VWOHOMSOOOBJIK-SNVBAGLBSA-N 494.738 3.259 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408664910 PTJUPNGZWPLJRG-ILQNBUCISA-N 490.556 3.209 0 40 JGAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 409148387 YKLUNCLHAXKRNG-OAHLLOKOSA-N 474.355 3.176 0 40 JGAB COc1ccc([C@@H](CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2oc(C)cc(=O)c2O)cc1 1547138296 GDKUJBLNUSSDAA-LJQANCHMSA-N 491.500 3.299 0 40 JGAB biogenic COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1 630850 NFFHSOPMSFUAJY-LJJBLSSYSA-N 478.570 3.204 0 40 JGAB O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 675556 ZQCSWQHPJZBWQA-UHFFFAOYSA-N 453.973 3.017 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886275 RNDOOELKQZAQGU-AVRDEDQJSA-N 498.609 3.111 0 40 JGAB COc1ccc2c(Cl)c(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)sc2c1Cl 2627133 MVOCOEUPIZLDQR-UHFFFAOYSA-N 477.347 3.185 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)N[C@H]1CCCc2ccccc21 3241217 XZCDTSMRTRALFZ-QFIPXVFZSA-N 456.564 3.212 0 40 JGAB COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1S(=O)(=O)N1CCCc2ccccc21 3265698 SNWUVILTQXUJEY-UHFFFAOYSA-N 476.558 3.414 0 40 JGAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3307231 NTUZEPGBFIFGDK-FYYLOGMGSA-N 486.663 3.021 0 40 JGAB CCC[C@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 3481916 YDONPPLZRKDYOK-HNNXBMFYSA-N 452.960 3.280 0 40 JGAB C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl 4195127 VYEFQWFBPYIWIA-NSHDSACASA-N 450.278 3.335 0 40 JGAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1 6075142 SKRLQKYBKRNJLJ-KRWDZBQOSA-N 487.607 3.197 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCCc2ccccn2)ccc1OC 6191397 JEPVIUAFAJFLPD-UHFFFAOYSA-N 453.564 3.274 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1=O 8727251 WKNBARCQOJBMMA-HKUYNNGSSA-N 467.547 3.306 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)n2C)cc1 8897131 RMEVKBDQKIIABA-OAHLLOKOSA-N 467.551 3.259 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCCO2 8993751 CRDFUQJGPCPREF-ZJSXRUAMSA-N 471.941 3.392 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCc3cc(Cl)c4c(c3)OCCO4)nc2c1 9125764 VKQLSYZXYLDBAW-GFCCVEGCSA-N 476.938 3.281 0 40 JGAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 9255778 TXOJVEONXHGXRQ-FQEVSTJZSA-N 466.567 3.317 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)ccc1OC 9443206 FSNLQBBVHXQBOP-SJORKVTESA-N 474.579 3.249 0 40 JGAB O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 9491073 AMHAWVBSEGEPNI-HJFDCUHHSA-N 469.607 3.258 0 40 JGAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9512936 SVXVTTASQLSIRP-UHFFFAOYSA-N 486.521 3.394 0 40 JGAB Cc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c1 9578673 LIKKOMDSRDHZNU-UHFFFAOYSA-N 464.526 3.275 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCC2 9662635 MIHPTKXXNRGLAB-UHFFFAOYSA-N 488.606 3.228 0 40 JGAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n(C)c1=O 9748662 RYJXPCAIIJGHQF-UHFFFAOYSA-N 467.913 3.298 0 40 JGAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9750064 GNTDHABDEBTEHY-FQEVSTJZSA-N 475.586 3.439 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2)c1 9782086 KNHJDHLZFHFUAY-UHFFFAOYSA-N 481.530 3.201 0 40 JGAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCN(C(=O)c2ccco2)CC1 9829870 IAJIEPFHMWXBHH-UHFFFAOYSA-N 491.569 3.193 0 40 JGAB Cc1cccc(C(=O)NCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 9835086 ACRJLMWUBWTHAJ-UHFFFAOYSA-N 495.557 3.326 0 40 JGAB O=C(c1ccccc1Br)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849247 DRHVCHYWZXNTOZ-UHFFFAOYSA-N 482.317 3.075 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)NC1CC1 9873532 RXKDXZJGZIJOPN-CQSZACIVSA-N 456.520 3.354 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC 10040396 MMLLYESOQLKPTP-UHFFFAOYSA-N 463.581 3.269 0 40 JGAB CC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 11684907 PGHYPHXUAUMLHA-HNNXBMFYSA-N 458.536 3.464 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)C1=O 12621985 GMZWLWBKTZFXAM-RUZDIDTESA-N 477.590 3.364 0 40 JGAB CN(CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1 12691035 QEUPIPUFOKDRAQ-UHFFFAOYSA-N 464.590 3.435 0 40 JGAB COc1cc(/C=C/C(=O)Nc2ccc(-n3nccn3)nc2)ccc1OS(=O)(=O)c1ccc(C)cc1 12739102 YNJGVMUPGAKPLI-WUXMJOGZSA-N 491.529 3.399 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2CCc3sccc3[C@@H]2C2CC2)cc1 12795353 QTIVREXSVFMURI-QHCPKHFHSA-N 461.653 3.404 0 40 JGAB O=C(COc1cccc(Oc2ccccc2)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12804353 LAIZFNDILACOBP-UHFFFAOYSA-N 482.558 3.195 0 40 JGAB Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cc2)n1 12858141 BTFAOVXIGFPXFD-UHFFFAOYSA-N 457.556 3.133 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1 12866724 JGSDALLKISMGMA-UHFFFAOYSA-N 468.531 3.222 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)c1 12944522 RUZHRMCFYPUKOP-DEYYWGMASA-N 489.432 3.376 0 40 JGAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c(=S)n2C)cc1 13069264 VCWYJGSXGFPSJJ-UHFFFAOYSA-N 461.588 3.030 0 40 JGAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21 13548854 CIHDINBCZKORMX-NRFANRHFSA-N 458.518 3.091 0 40 JGAB CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 13576339 NVNOPLSRTSMGCB-AHTIFJERSA-N 483.650 3.464 0 40 JGAB biogenic O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 13726942 YBULJTUVGZWCLM-UHFFFAOYSA-N 480.989 3.390 0 40 JGAB COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1)c1ccccc1 14336688 GUOYEVWLUPGQKP-SVMVAKDDSA-N 458.580 3.387 0 40 JGAB CCS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 14396598 ACLRLMGOLVUYES-UHFFFAOYSA-N 452.532 3.477 0 40 JGAB CCCOc1ccc(N2C(=O)[C@H](C)S[C@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 15084592 IRMQWPOWQUGPLU-AVRWGWEMSA-N 467.591 3.433 0 40 JGAB CC(=O)N1CCCc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)ccc21 15328430 SKUMPHXRNPYKLO-UHFFFAOYSA-N 469.485 3.264 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 20150590 ADXRQEPQUMLPQE-KGYLXKDPSA-N 460.502 3.080 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C 20416218 YIILRYPIYUGFEM-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB O=C(CCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O)NC1CCCCC1 20643925 KYIKQBQGZCLFPP-UHFFFAOYSA-N 456.612 3.386 0 40 JGAB CS(=O)(=O)c1ccccc1C(=O)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22997795 QYLQZRGQTDXWLP-UHFFFAOYSA-N 495.573 3.347 0 40 JGAB Cc1ccc(NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(Br)c1 23054943 YAZBZPPBFQEBLZ-UHFFFAOYSA-N 482.400 3.137 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)C2=O)cc1 23909009 DXKHFMCANYPZAF-CPJSRVTESA-N 463.538 3.242 0 40 JGAB CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cc2c(c(OC)c1)O[C@H](C)C2 31322734 SVNKEBXYOSFRNM-QGZVFWFLSA-N 454.523 3.361 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)c3cccc(C(=O)Nc4ccc5c(c4)CCN5C(C)=O)n3)ccc21 31821025 UJLBSDNZHXOKCK-UHFFFAOYSA-N 483.528 3.404 0 40 JGAB COc1cc(N2C[C@@H](C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)CC2=O)cc(OC)c1OC 32619721 MLLWOEOYSPXPII-KRWDZBQOSA-N 476.533 3.258 0 40 JGAB Cc1noc(C)c1COC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 32741715 WNFOVAVYPOKZHI-IBGZPJMESA-N 470.551 3.461 0 40 JGAB O=C1CCc2cc(Cl)c(S(=O)(=O)N3CCN(CCSc4ccccc4)CC3)cc2N1 32932882 BKKKKPYJVXGBGF-UHFFFAOYSA-N 466.028 3.323 0 40 JGAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C1=O 34846971 SZGUPDIXSRETIW-DTQASYIRSA-N 461.448 3.163 0 40 JGAB COc1cc(NC(=O)C(=O)NC(c2ccccc2)c2ccccc2)ccc1N1CCCCS1(=O)=O 40266498 JVRANBHIJJQAGG-UHFFFAOYSA-N 493.585 3.470 0 40 JGAB COCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)s1 40287142 QIBXOQLWBDCICL-WOJBJXKFSA-N 468.535 3.251 0 40 JGAB CCn1c(SCC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)nnc1-c1ccco1 48236850 VXLWQAHAYNSHOZ-UHFFFAOYSA-N 455.540 3.233 0 40 JGAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCC(C(=O)NCCO)CC4)c23)C1 48325052 SOASNHAWSMKGHR-OAHLLOKOSA-N 451.596 3.203 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57503162 PUFCEMWXJYKWAN-UHFFFAOYSA-N 470.489 3.477 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)c2cc(OC)ccc2n1C 61950158 HSUCKGVTZUSGLN-UHFFFAOYSA-N 450.539 3.124 0 40 JGAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@H](O)CO[C@H]2CCCc3ccccc32)CC1 89858367 ITGVMOHVFRGWAL-UGKGYDQZSA-N 498.567 3.467 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(C)cc(C)cc21 100910551 FWNIMDMOMIZSJO-IZHYLOQSSA-N 465.531 3.277 0 40 JGAB Cc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 101465025 PTUOJUOCFSOBQK-BGYRXZFFSA-N 457.596 3.143 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102377661 WOEZFTKQMADWOZ-KBPBESRZSA-N 473.879 3.321 0 40 JGAB CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 106128672 YAYFXVBNQXDETH-XMMPIXPASA-N 466.626 3.492 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCS(=O)(=O)c3ccc(C)cc3)C2=O)cc1 108037225 APJAMNXFQVWROD-HMMYKYKNSA-N 488.587 3.020 0 40 JGAB COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCCC1 222915198 DKVAWIVTOODBAD-UHFFFAOYSA-N 492.594 3.168 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223096324 UZFUAKROOWYAEW-QFIPXVFZSA-N 459.612 3.095 0 40 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O=C(O)C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 20463353 RNDDBRGUZCOEFS-PMACEKPBSA-N 468.598 3.096 0 40 JGAB biogenic,in-vitro COCCCN(C(=O)c1oc2ccc(F)cc2c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 20676154 FIPLKMJMMBEEKU-UHFFFAOYSA-N 480.496 3.044 0 40 JGAB COc1cc2ncn(CC(=O)Nc3ccc(Br)cc3Cl)c(=O)c2cc1OC 20738084 JNUDNXJCKAITRO-UHFFFAOYSA-N 452.692 3.468 0 40 JGAB Cc1cc(C)cc(N(CCC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 21330247 LTKVOCJKUFCOEF-UHFFFAOYSA-N 478.014 3.266 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2 21672405 CXNPEADTXOTARV-UHFFFAOYSA-N 496.677 3.296 0 40 JGAB CCN(CC(=O)NCc1ccc(F)cc1)c1nc(CN2CCOCC2)nc2sc(C)c(C)c12 21841799 ZUGMJTBJONBZOC-UHFFFAOYSA-N 471.602 3.422 0 40 JGAB CC[C@@H](c1nnnn1C1CCCC1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928457 FRBCCIMFULOJIT-DEOSSOPVSA-N 479.629 3.224 0 40 JGAB O=C(NC1CCN(C(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1 23756245 KWOKPNUYDQPSSN-LJQANCHMSA-N 458.605 3.000 0 40 JGAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)C1=O 26697870 ABUOXOZSUUAIOL-OAQYLSRUSA-N 475.427 3.355 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3cc(-c4cccs4)n([C@H]4CCS(=O)(=O)C4)n3)CC2)c1 33325394 CTZRZEXYVQPHJV-IBGZPJMESA-N 470.620 3.242 0 40 JGAB CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)c2ccc(OC)cc2)c1 35378704 JRYSGYUSPCTEAH-UHFFFAOYSA-N 497.529 3.229 0 40 JGAB CC(=O)Nc1cccc(-n2cnnc2S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)c1 36734805 OGSKCUQYTJOXCP-INIZCTEOSA-N 466.567 3.078 0 40 JGAB COc1ccc(CCn2ccc3nc4ncnn4c(-c4ccccc4OC)c3c2=O)cc1OC 40398179 CRBNVHNHKXPFMV-UHFFFAOYSA-N 457.490 3.375 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCOC)c(=O)c21 48988027 UDZRICMISKFPBY-UHFFFAOYSA-N 474.517 3.327 0 40 JGAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3)cc2)CC1 57316510 NLTTWJIREKYKBD-UHFFFAOYSA-N 454.596 3.273 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)cc1 57426594 KFHICKGZNGPNPQ-UHFFFAOYSA-N 469.950 3.251 0 40 JGAB COc1cccc(CNC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)c1OC 57427411 OTOYQAVLEIDCNO-UHFFFAOYSA-N 458.312 3.006 0 40 JGAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607183 GXDMBJURZNQOSB-HSZRJFAPSA-N 474.565 3.213 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O 62733096 IJJHGQUBOSCSLP-RBTNQOKQSA-N 489.620 3.448 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988638 NVZCBTRLBBFADI-KKSFZXQISA-N 459.568 3.079 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)cc3OC)c2=O)cc1 67673550 LOOCHABRFYVTGA-UHFFFAOYSA-N 495.557 3.328 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc(OC)c1OC 67689511 CHWOYTXWHAOSCQ-UHFFFAOYSA-N 495.557 3.132 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N2CCCCC2)CC1 69438024 LQTCBWVWLIWWDH-FQEVSTJZSA-N 461.990 3.204 0 40 JGAB O=C(CS(=O)(=O)Cc1ccc(Br)cc1)NCc1ccnc(OCC(F)(F)F)c1 95350354 QHMUBYMSSBVDQX-UHFFFAOYSA-N 481.290 3.016 0 40 JGAB Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100809041 NKEJOXFMFFHAFJ-KBAYWNPVSA-N 469.537 3.385 0 40 JGAB CSCC[C@@H](C(=O)OCC(=O)c1ccc(C)c(C)c1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101220556 PUENTIOGXWXVIK-ZTMHAQLSSA-N 467.587 3.204 0 40 JGAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4Br)no3)[C@H]2C(=O)N1c1ccc(F)cc1 101270992 TWVUHXSUIPSQPF-HZPDHXFCSA-N 471.246 3.132 0 40 JGAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)NCCN1C(=O)S/C(=C\c4ccccc4)C1=O)(C3)C2 105070955 FLOJETZPHFHCPW-IDPCSRARSA-N 467.591 3.314 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222732976 SGRNXBVMNYYQKF-LJQANCHMSA-N 471.623 3.003 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 223010586 DZFXDNXJRCXKHF-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)s1 223021326 CTILDXMIFPDZFP-UHFFFAOYSA-N 473.580 3.285 0 40 JGAB CC(C)CSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)s1 223516482 FGCPIWMMHWCGPI-UHFFFAOYSA-N 479.447 3.453 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223655405 GGJDPSXUOKJWQT-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224089157 VMXKPPRPBBBWRP-GOSISDBHSA-N 495.592 3.107 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 224692242 VINXBVRGRQUYDU-UHFFFAOYSA-N 468.988 3.262 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224825662 XGNIKRSKPINHSN-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225098182 BINBPGIADGBPGD-QHCPKHFHSA-N 473.639 3.421 0 40 JGAB CC(=O)N[C@@]12CN(CC(=O)Nc3nc4ccc(C)cc4s3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257207797 BJHDOYKSNIOMJL-ZOSUSCCZSA-N 477.634 3.427 0 40 JGAB COc1cccc(C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)CO3)c1OCc1ccccn1 257291325 QGMHLUDEEWYBLW-MHZLTWQESA-N 473.529 3.317 0 40 JGAB Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c1 257318898 VPWSMICTMLLTGX-BJKOFHAPSA-N 489.620 3.170 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(C)c1 408590650 HKKJMXRHGGPRMW-LZYBPNLTSA-N 475.295 3.322 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3)c2)C[C@](O)(COc2ccc(C)cc2)C1 585272993 QCINBEUTOURZMT-MUUNZHRXSA-N 492.620 3.135 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(CC(C)C)nn3C)CCO2)C1=O 643557667 VKWDIAWVOIEETO-MUUNZHRXSA-N 496.652 3.484 0 40 JGAB Cn1c(=O)c2ncn(CC(=O)Nc3cc(-c4nc5ccccc5s4)ccc3Cl)c2n(C)c1=O 679456 VVMFTPAEPOTTRU-UHFFFAOYSA-N 480.937 3.003 0 40 JGAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)Nc2ccccc2OC)c(OCC)c1 679509 STRKOSMCVPORTO-HSZRJFAPSA-N 499.589 3.467 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 3202107 NMKWEQZLGTVNDC-UHFFFAOYSA-N 457.474 3.045 0 40 JGAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCOCC2)cc1Cl 9238737 NZMYVAFTRULLFX-OALUTQOASA-N 471.970 3.225 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CCCSc2nc3ccccc3[nH]2)cc1S(=O)(=O)N(C)C 9444182 WCAJFAZPUCITHO-UHFFFAOYSA-N 490.607 3.176 0 40 JGAB Cc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)O)cc(=O)oc2c1C 9465805 ORYZOSRHOXEIDP-OSPHWJPCSA-N 495.553 3.334 0 40 JGAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)s1 9515861 NLCYRIXPVLBKIF-UHFFFAOYSA-N 485.587 3.036 0 40 JGAB Cc1oc2cc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 9531627 JYQYUHYVGKKLOG-QGZVFWFLSA-N 475.950 3.446 0 40 JGAB O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9578832 PRHYKRHUTHRMME-UHFFFAOYSA-N 474.974 3.197 0 40 JGAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9779011 PLYUOOAYPNPYOD-BVZFJXPGSA-N 450.539 3.016 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)ncnc32)c1 9850929 MHZPOPHOYPZPQM-UHFFFAOYSA-N 483.454 3.200 0 40 JGAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 9910367 LDXUDYNRYCVHBH-QRWLVFNGSA-N 480.496 3.386 0 40 JGAB CC[C@@H](C)N(C(=O)Cn1nc(-c2cc(C)ccc2C)c2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1 9952360 VKKWGYSFLGWUBL-UXHICEINSA-N 481.618 3.495 0 40 JGAB CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12 9968918 YGNHZYXSYRATQZ-UHFFFAOYSA-N 486.620 3.414 0 40 JGAB COc1cccc(CNC(=O)CN2C(=O)N(c3cccc(C)c3)S(=O)(=O)c3ccccc32)c1OC 12414857 YIQSNKOLZYZOMG-UHFFFAOYSA-N 495.557 3.464 0 40 JGAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCc1cc(=O)n2ccsc2n1 12426071 LVQPDYCOUHTDFQ-ZDUSSCGKSA-N 455.439 3.321 0 40 JGAB CCn1c(=O)n(CCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c2ccccc21 12457817 QVZRPKCIGSKERN-UHFFFAOYSA-N 461.522 3.197 0 40 JGAB O=C(c1ccc(-n2ccnc2)nc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12507348 ACLXYJGQVYYSFL-UHFFFAOYSA-N 499.902 3.086 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12568357 YRZZBFAYZPDUNH-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB C[C@@H]1CN(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C[C@@H](C)O1 12631487 URPRHBYNRBABFW-HZPDHXFCSA-N 496.427 3.089 0 40 JGAB O=C(Nc1cc2ccccc2c(=O)[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 12814792 AKPXNMKRUQQSPA-CYBMUJFWSA-N 496.408 3.392 0 40 JGAB Cc1cccc(NC(=O)Nc2nc(C)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)c1 13010297 NYNMXTHCNKBLOS-UHFFFAOYSA-N 473.580 3.024 0 40 JGAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13041457 ZLRKWKGXECXDJP-HNNXBMFYSA-N 482.990 3.089 0 40 JGAB CCOc1ccc(NC(=O)N2CCN(C(=O)[C@@H](Cc3cc(C)ccc3C)NC(C)=O)CC2)cc1 13084723 JOHIBAIYVUIQBZ-XMMPIXPASA-N 466.582 3.126 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13508438 IYOMIBGADKCSQG-VWLOTQADSA-N 489.532 3.072 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)S(=O)(=O)c1cccs1 14302200 GNJWDCRVVRVZKD-UHFFFAOYSA-N 473.576 3.293 0 40 JGAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H]3CCC(=O)N3C(=O)OCc3ccccc3)cccc12 16681890 VIPWDHOVNDJIIV-NRFANRHFSA-N 495.557 3.404 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 16954535 IZXZBGGNZCDAHL-QFIPXVFZSA-N 459.543 3.269 0 40 JGAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2C=CC=NN21 18113733 GJAWLCAGMHNJPS-CADBVGFASA-N 450.292 3.046 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 19500699 UOKRRCFUXFRXEA-HRGDABNKSA-N 496.560 3.183 0 40 JGAB Cc1cccc(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5NC(=S)N4C3=O)C[C@@H]2C)c1 20642629 FTMPTGJZCNRJMY-UWJYYQICSA-N 461.591 3.180 0 40 JGAB CCN(CC)[C@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1cccc(OC)c1 22700783 ADVPSWBTWCBYAO-TZIWHRDSSA-N 479.668 3.357 0 40 JGAB COc1cc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cccc3s2)cc(OC)c1OC 22998283 BSKMYJAGILCTEX-UHFFFAOYSA-N 475.542 3.440 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2c(c1)CCCC2 23326492 SWRCBQNCVZKBAN-XGCWNURASA-N 477.561 3.371 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCc1cc(=O)oc3cc(Br)ccc13)C2=O 23718642 IXNXSNZZGQRGMF-UHFFFAOYSA-N 491.338 3.490 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1 24613703 DNYIHZNVHPTDJZ-UHFFFAOYSA-N 494.032 3.365 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24689744 BLFGOWQKIIMYCF-INIZCTEOSA-N 450.413 3.164 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1F 24836729 PMSAQXPLOFFXSR-XVNBXDOJSA-N 454.907 3.161 0 40 JGAB O=C(Nc1ccccc1-n1cncn1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 25001890 MMZLSAXRAGGKFU-UHFFFAOYSA-N 461.547 3.460 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C 27591116 XSHNUZXMHHGPNE-LAUBAEHRSA-N 477.602 3.430 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc4cc(C)ccc4n3)c(=O)n2[C@H]1c1ccccc1 28627784 HSWKKIPDBIOXEE-YJADQXIJSA-N 455.539 3.265 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 29906790 HOSGABOOAKRAMB-SANMLTNESA-N 488.523 3.143 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 33939875 RKIHMNPLLJXBCB-NTYFMKFYSA-N 457.546 3.018 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc2c(c1)OC(F)(F)O2 34851986 FZAYTKVUQFPNJP-UHFFFAOYSA-N 489.500 3.106 0 40 JGAB Cn1cc(-c2nn(S(=O)(=O)c3ccc(Br)s3)c(-c3cnn(C)c3)c2Cl)cn1 36611642 PKHAKJYZGHRAOL-UHFFFAOYSA-N 487.792 3.399 0 40 JGAB COc1cccc([C@@H](C)NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c1 67300796 IFBFDXAAOATSOI-OAHLLOKOSA-N 455.942 3.293 0 40 JGAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H]2C[C@](C)(N=3)Oc3ccccc32)ccc1OC(F)F 71785055 YVMMHLWXIULWGE-ZPEFUMAXSA-N 458.486 3.460 0 40 JGAB O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccccc1)Nc1cccc(C(=O)O)c1 72191504 DGBOXOSTTAGEFR-UHFFFAOYSA-N 477.502 3.219 0 40 JGAB COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)cc2c1OCCO2 96223812 UDGZDXHNEJXCPR-BFUOFWGJSA-N 461.540 3.273 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C4CC4)c3C)c(=O)n2[C@@H]1c1cccs1 98086671 QHOWMPILDOZDDT-ZMUHTPIZSA-N 453.589 3.223 0 40 JGAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCC(C)C)cc1OC 217519903 HLFKNGBDKGXVGK-UHFFFAOYSA-N 450.557 3.381 0 40 JGAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 222563122 GDBZWKKQLZXCKK-LJQANCHMSA-N 460.596 3.346 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1cccnc1 223129150 GVPUHILFDSCPRI-DQEYMECFSA-N 476.650 3.248 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223150675 KHRWLFQDGSYOBU-FQEVSTJZSA-N 477.602 3.314 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 223502885 QJMXSAGAWVCYFL-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 223880907 JYOGNWCIGCGMFR-FXAWDEMLSA-N 466.625 3.129 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223999523 KNULPPDFNXWWIF-IBGZPJMESA-N 489.638 3.138 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1)c1ccc(Cl)cc1 224571816 HVSHKTHIPZMLCD-UHFFFAOYSA-N 452.901 3.016 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 224633297 RZWLNSGVEUTSST-INIZCTEOSA-N 462.568 3.378 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225565294 DOKJCSVCDHOBOY-NFBKMPQASA-N 473.639 3.483 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1 225981729 FDOUIPJORICQKN-UHFFFAOYSA-N 479.602 3.412 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409102889 BRBLNFMEAHFJJD-XOYGFPHKSA-N 495.601 3.022 0 40 JGAB Cc1cc(Br)c(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)cc1C 409227504 ZIBNNYHLVYLOSF-UHFFFAOYSA-N 457.280 3.291 0 40 JGAB CN(CCN(C)C(=O)C1(C(=O)Nc2ccc(F)cc2)CC1)C(=O)C1(C(=O)Nc2ccc(F)cc2)CC1 522142048 IAIBTFBMXLGKGL-UHFFFAOYSA-N 498.530 3.019 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 524730973 FDCNMFGDOGHXNV-IXWNYLJKSA-N 498.583 3.051 0 40 JGAB biogenic CSCC[C@@H](NC(=O)c1c(-n2cnnn2)sc2c1CCC2)c1nc2ccccc2n1C 583652556 HHKJNUANAKNKSE-OAHLLOKOSA-N 453.597 3.323 0 40 JGAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4ccc5c(c4)CCC(=O)N5)CC3)cc2NC1=O 589714614 AKXSJTWUJDEAIE-CQSZACIVSA-N 462.506 3.418 0 40 JGAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1ccncc1)CC2 643581448 CAYPDQFGWSHCQA-GGAORHGYSA-N 458.647 3.290 0 40 JGAB O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2cnc(-c3ccccc3)cc2=O)cc1 1125093010 BVDTYYUGCIRIIX-UHFFFAOYSA-N 459.550 3.364 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931295 HVRHUUQUMFNWTM-IAGOWNOFSA-N 477.656 3.148 0 40 JGAB COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OC)c(I)c1 1003844 CHNLSHTXCYCQFZ-UHFFFAOYSA-N 470.288 3.213 0 40 JGAB CCN(CCCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)c1ccccc1 2975309 DDUPUJYUGGGCKA-UHFFFAOYSA-N 454.552 3.211 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)n1 3215954 VEPAWHBPDAGWNW-UHFFFAOYSA-N 471.988 3.329 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1-c1ccco1 8719118 ISUTUTLVRRCJLH-AWEZNQCLSA-N 499.578 3.268 0 40 JGAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(C)cc2)cn3C2CC2)CC1 8727183 LQDWVGXFJFOZEU-UHFFFAOYSA-N 476.552 3.382 0 40 JGAB CCOCCCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nc2sc(C)c(C)c2c1=O 9013919 WKCAVVROWPYFPG-HOTGVXAUSA-N 453.630 3.277 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 9094803 BGGDZPUFOUWOEX-KSYIGNPDSA-O 479.354 3.474 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1 9125746 WXXNKQXRUBVIAP-UHFFFAOYSA-N 450.557 3.314 0 40 JGAB CC(C)[C@H](C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1 9218277 OSVFYBJMEVFWRY-IBGZPJMESA-N 457.017 3.478 0 40 JGAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)Nc4cccc(F)c4)C3=O)CCOCC2)cc1 9481744 JMNSLFJYPFRVDY-NRFANRHFSA-N 469.513 3.222 0 40 JGAB Cc1c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)oc2ccccc12 9539427 SWTRFGQIWGMWAZ-UHFFFAOYSA-N 492.937 3.211 0 40 JGAB COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)s1 9599888 SKQDOCLKUPTALX-UHFFFAOYSA-N 457.537 3.488 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(N2CCCC2)n1-c1ccccc1Cl 9833354 WFCAHHMFLFGYTC-UHFFFAOYSA-N 490.010 3.458 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)CC2=O)c1 9847314 HLTHQEWTIQDCII-CQSZACIVSA-N 450.524 3.016 0 40 JGAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9950717 UJCKAVIPYWDVKH-RUZDIDTESA-N 481.662 3.357 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(SC(F)(F)F)cc1 10023884 RWOAHBGKXZKIPV-UHFFFAOYSA-N 466.528 3.311 0 40 JGAB C[C@@H]1CN(C(C)(C)CNC(=O)N2CCN(Cc3ccc(Br)s3)CC2)C[C@@H](C)O1 10497247 SDBUBZMFBUXFBA-HZPDHXFCSA-N 473.481 3.226 0 40 JGAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCC(NS(=O)(=O)c2cccs2)CC1 10668967 ZCMWWISCPWFFNS-UHFFFAOYSA-N 463.556 3.444 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@H](C(=O)NCc1ccco1)c1ccccc1F 12641279 JQGNXPDTVJZSHK-QHCPKHFHSA-N 478.524 3.259 0 40 JGAB Cc1cc(-c2ccccc2)nc(SCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1 12854668 NXUQLEPROIAFOU-GOSISDBHSA-N 457.577 3.353 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCc3cc(C(F)(F)F)ccc32)c1 12886944 RGSGVOVVPDDWFT-UHFFFAOYSA-N 457.426 3.420 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)O 12889557 JPWNMAPTZSNOOF-HGTXRNARSA-N 489.638 3.181 0 40 JGAB biogenic Cc1cc(S(=O)(=O)N[C@H](C)[C@H](c2ccccc2)N2CCOCC2)ccc1Br 12915270 NSJFKUOYTQXFOH-OXQOHEQNSA-N 453.402 3.498 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 13068460 QXWMKFJXTCHBPW-YAOQVBECSA-N 456.564 3.272 0 40 JGAB CCn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1cccs1 13254483 KZCHZYXEDFOYIO-INIZCTEOSA-N 455.565 3.412 0 40 JGAB COc1ccccc1N1CCN([C@@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 13505413 NNRAWFCXOJOOIV-QHCPKHFHSA-N 498.653 3.331 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13506403 OXDFLPVRUYAGLZ-NRFANRHFSA-N 461.584 3.045 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCc3ccc(Cl)cc3)cc1O2 13691193 YSXRTFAHTGEVFM-UHFFFAOYSA-N 470.953 3.424 0 40 JGAB CCOC(=O)c1sc2nc(/C=C/c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3Cl)[nH]c(=O)c2c1C 14125364 NQYCKHRYQGUDNW-BTDICHCPSA-N 496.998 3.158 0 40 JGAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 14201581 CPKCAUHFPWDCAO-BFUOFWGJSA-N 459.900 3.334 0 40 JGAB CNC(=O)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 14254419 IJDYLJLBARNYSP-UHFFFAOYSA-N 471.966 3.211 0 40 JGAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 15096165 CFPVSAIJDGCOOJ-OAHLLOKOSA-N 497.499 3.054 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccccn3)c12 16993159 UIRPOGBPOXHLTI-MRXNPFEDSA-N 467.576 3.153 0 40 JGAB Cc1cccc2nc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)cn12 17188121 PGDBPHINXOTXGD-UHFFFAOYSA-N 453.351 3.096 0 40 JGAB CC(C)(C)c1ccc(OCCOC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22916665 ALGGZBCALNHNMI-HSZRJFAPSA-N 470.610 3.287 0 40 JGAB O=C(CCCc1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23817445 AEAMMKFMQHWKHL-UHFFFAOYSA-N 453.593 3.033 0 40 JGAB COc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(SC)c4)C3)CC2)cc1OC 27108571 HQJKUBIKHYHUSY-IBGZPJMESA-N 469.607 3.123 0 40 JGAB Cc1ccc(CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C2CC2)cc1 27593573 FJTXLZLDRZFSPU-UHFFFAOYSA-N 462.015 3.146 0 40 JGAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCCC3)sc21)NCc1ccc2c(c1)OCO2 32615290 JVJAXGMGINHKBM-UHFFFAOYSA-N 489.557 3.165 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2=O)c(OC)c1 32721476 OBCKWPAYGNIUFC-HNNXBMFYSA-N 482.562 3.142 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@H](C)N2CCN(c3ccccc3)CC2)cc1 32722732 CCTPNWSBZKGULL-WIOPSUGQSA-N 486.682 3.015 0 40 JGAB NC(=O)N[C@@H](CC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccccc1 32882269 JKHZRWYWDFOEMS-IBGZPJMESA-N 451.552 3.385 0 40 JGAB COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCCCCC1 40060321 KFWZPCPNTKYUIY-UHFFFAOYSA-N 474.982 3.262 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1N1CCCC1=O 44880194 NEIZNNWENZEBMX-UHFFFAOYSA-N 464.547 3.248 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 51317149 FOUGBGDAVDDZKZ-UHFFFAOYSA-N 478.505 3.161 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 56946324 MHXZCMZRDXQNAD-QFIPXVFZSA-N 459.543 3.269 0 40 JGAB O=S(=O)(NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 56946331 ZHSVAVLUGYWZLY-NRFANRHFSA-N 487.553 3.032 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57426791 LXCWXFWZPMWXMR-UHFFFAOYSA-N 466.494 3.009 0 40 JGAB COc1ccc([C@H](NCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2)cc1 62291413 DRBRPGOATBVBDN-HHHXNRCGSA-N 493.629 3.048 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCCN21 106535969 QXJCLJRQEOEYMA-XMODTWTHSA-N 480.362 3.497 0 40 JGAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c1 223017772 CFQINUKZZFEHBD-UHFFFAOYSA-N 458.540 3.343 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223072160 NNCPYYUGNOXWGA-CQSZACIVSA-N 453.511 3.288 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1 223410747 AYDMVBVGBMGIPS-LJQANCHMSA-N 496.345 3.232 0 40 JGAB COc1cc(CNC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)ccc1OC(C)C 224101294 PBYBUSHFLHTTHN-UHFFFAOYSA-N 464.584 3.354 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224238275 VLHHCCJYUPWSDS-JOCHJYFZSA-N 459.612 3.013 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225522459 AIXPEKWLPYMZDN-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB S=C(NC[C@@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225909055 WCBPZXAAVWAVLX-SFHVURJKSA-N 479.635 3.446 0 40 JGAB CS(=O)(=O)N[C@H](CC(=O)NCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1 225944313 ZBNVDIZXHUTLNT-LJQANCHMSA-N 464.950 3.236 0 40 JGAB Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)no1 257292066 QJUVTRQPVGVUGG-UHFFFAOYSA-N 474.989 3.102 0 40 JGAB O=C(C[C@H]1CN(C(=O)CCc2ccc(F)cc2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257301930 SAPMUUHJYOCBMY-RDPSFJRHSA-N 472.532 3.442 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)c(Cl)c2)cc1 408636372 PCRZHEUTDSLHEH-UHFFFAOYSA-N 461.927 3.240 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccccc1OC 409092472 YUXVKFREWADKPO-WLGHQHAYSA-N 492.645 3.068 0 40 JGAB COc1cc([C@@H](CC(=O)NCCCc2nc(C(C)C)no2)c2oc(C)cc(=O)c2O)ccc1O 524730296 DSDCFEBZNISYNQ-MRXNPFEDSA-N 471.510 3.145 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NS(=O)(=O)c1cnn(C)c1 614759534 WNAQPNYLTPXFQX-UHFFFAOYSA-N 474.486 3.349 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(Cn3ccnc3)o2)Cc2ccccc21 643554482 KLHIQIDUJKFDKD-UHFFFAOYSA-N 493.608 3.260 0 40 JGAB C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889003324 XFIUNRVUFRRWGB-UXFXGWBASA-N 477.686 3.223 0 40 JGAB Cc1nc(NC(=O)CN2CCO[C@@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)sc1C 2037846040 LZRMCIWFVUPMLT-HXUWFJFHSA-N 477.537 3.395 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(C)cc3)cc2c1 879990 WWIZNSHIOVDOOZ-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB COc1cccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c([nH]c4ccccc43)c2=O)c1 2720735 AMXOBMNENJVKFQ-KRWDZBQOSA-N 464.547 3.263 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 2888536 NPHCDVGKCDGAAT-CQSZACIVSA-N 498.557 3.218 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)C1=O 3353479 LGFSBPMCTXSIRV-QGZVFWFLSA-N 458.849 3.344 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccc(NC(N)=O)cc2)c(C)n1C[C@H]1COc2ccccc2O1 3408694 LOTNMILYSZAYPN-IBGZPJMESA-N 463.490 3.475 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)cc1 4093398 ACKCBBOTSIKVSS-RUZDIDTESA-N 484.597 3.188 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c2c[nH]c3ccccc23)cc1 9048492 MTAMHESLSVSESV-NFQMXDRXSA-N 486.528 3.485 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1OC 9124732 HJPJITKVBDBMMA-CQSZACIVSA-N 473.913 3.339 0 40 JGAB O=C(COC(=O)c1csc(NCc2ccccc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F 9455253 KTKKSJDHEJVWGC-UHFFFAOYSA-N 478.452 3.084 0 40 JGAB Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1S(=O)(=O)N1CCCCCC1 9489334 KIIXDOMQVRVICY-UHFFFAOYSA-N 479.624 3.208 0 40 JGAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 9493035 LYISMMCANWWUBK-KRWDZBQOSA-N 490.603 3.122 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 9547987 GIBKZGFYHNLMNC-UHFFFAOYSA-N 477.608 3.179 0 40 JGAB COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)NC3CCCCC3)cc2OC)cc1 9580168 AAISQAPFAPFOPB-UHFFFAOYSA-N 470.522 3.327 0 40 JGAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc(-n2cncn2)cc1 9593564 FSNKZWRQASSKNT-MRXNPFEDSA-N 461.551 3.223 0 40 JGAB Cc1cc(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccco1 9666345 QLHPUFYERPOTDW-UHFFFAOYSA-N 495.605 3.359 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2F)c(C)c1 9746385 YUKCUKMNIVIPCI-OAQYLSRUSA-N 489.613 3.117 0 40 JGAB CN(CC(=O)NC(=O)NCCC1=CCCCC1)CC(=O)Nc1ccccc1Br 9813869 GVSHYYHSFSCSGS-UHFFFAOYSA-N 451.365 3.036 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 9863346 MASDRCKVJCUSBS-FQRUVTKNSA-N 463.534 3.287 0 40 JGAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(C)n1CC(F)(F)F 11365475 VRLVKAUJAJSUFI-INIZCTEOSA-N 487.548 3.249 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)CN2CCCCCC2=O)cc1OC 11385013 BORGSNHRWLZXIM-IBGZPJMESA-N 499.589 3.389 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1 11853064 UFWKSQVAIQHPKU-UHFFFAOYSA-N 496.383 3.164 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 12342379 NAFJDKXHEQQZJR-FQEVSTJZSA-N 463.559 3.374 0 40 JGAB CCn1c(COC(=O)c2cc(C)sc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12556802 RUWGOEUYTVBCKW-UHFFFAOYSA-N 463.581 3.112 0 40 JGAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12761658 DJSOHJNOBZFJKZ-OAHLLOKOSA-N 488.915 3.443 0 40 JGAB COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)c1 12762877 FMCNKGSWLSJLJM-MDZDMXLPSA-N 465.369 3.004 0 40 JGAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(C)cccc1C 12852548 SLSAUACJNBOQLR-FQEVSTJZSA-N 457.596 3.017 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1 12886828 UQKXOZMHNISVTL-JYTOHQQHSA-N 470.573 3.447 0 40 JGAB biogenic COc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 12920073 HHXPZDOJVIDHHI-XMMPIXPASA-N 471.623 3.389 0 40 JGAB Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1-c1nccs1 13014167 KTNKVFGESJOQTJ-UHFFFAOYSA-N 493.632 3.439 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13506221 OAUQJHOUFGDJRH-JOCHJYFZSA-N 457.596 3.061 0 40 JGAB COc1ccc(N2C(=O)C[C@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)cc1 13576731 UDHUEOOLIGTWGK-FQEVSTJZSA-N 455.605 3.163 0 40 JGAB O=C(CSc1nc2ccccc2[nH]1)Nc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 13945428 NTAZICOJJXUHPN-UHFFFAOYSA-N 480.535 3.284 0 40 JGAB CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1-c1ccccc1OC 14082511 LMFFHPOGNFAWHM-UHFFFAOYSA-N 460.585 3.171 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3cccc(C)c3)CC2)cc1 14086245 AXQLKFKWTKWXSS-SFHVURJKSA-N 472.563 3.169 0 40 JGAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1 14241020 NYLRAHZSDXNXDB-UHFFFAOYSA-N 463.559 3.042 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCN(c2ccc(O)cc2)CC1 16680294 JAWHPEHFEBQFMK-UHFFFAOYSA-N 497.539 3.161 0 40 JGAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccccc4F)nc32)cc1 16839223 BFONFLFTZIJRGT-UHFFFAOYSA-N 473.468 3.480 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1 16842180 RUVCCBQZEBDHDE-UHFFFAOYSA-N 470.985 3.346 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(C(F)(F)F)cc1 17189741 WVBKTBABRIQEHH-UHFFFAOYSA-N 454.408 3.264 0 40 JGAB COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1ccc(Br)cn1)C(F)(F)F 19831605 HGTZQTJWEGJKET-MRXNPFEDSA-N 462.222 3.126 0 40 JGAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1I 20123691 YJSFJNNABPBCIJ-UHFFFAOYSA-N 481.359 3.250 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(F)c(F)c1F 20723344 UYBAGZNVEZKJMZ-UWJYYQICSA-N 458.440 3.268 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)OCc1ccccc1 21927235 SEPNDJZIJALVMM-QFIPXVFZSA-N 468.517 3.365 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1 22053341 MPAOPMHWVSAGTK-HXUWFJFHSA-N 495.649 3.096 0 40 JGAB CCn1nccc1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)Nc1ccccc1C)=C(C)N=2 22748025 QLFHQNUOPJJQSA-FGGAIWKESA-N 489.626 3.460 0 40 JGAB O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)n(-c2nc(-c3cccc(O)c3)cs2)n1 25186308 MSOMTQBUVDJOJN-UHFFFAOYSA-N 475.574 3.430 0 40 JGAB Cc1c(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cnn1-c1ccc(Br)cc1 25506719 XUVPJGNFJYEWID-UHFFFAOYSA-N 488.430 3.104 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2ncc(Br)cn2)CC1 32074382 WRJKIUYTZQDBON-MRXNPFEDSA-N 495.175 3.431 0 40 JGAB CCn1c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nnc1N1CCOCC1 32745416 FWWTYGHWCMBJHM-MRXNPFEDSA-N 472.640 3.243 0 40 JGAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(OCC)cc3)n[nH]2)c1 32984979 DZFWCLQAIAPZKK-UHFFFAOYSA-N 458.496 3.038 0 40 JGAB COc1cc(-c2nc3s/c(=C/c4ccccc4Br)c(=O)n3n2)cc(OC)c1OC 33933863 ZSIXTOBQJXHOGS-MHWRWJLKSA-N 474.336 3.154 0 40 JGAB O=C(CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 35362490 FRKNRVIHAJWAGO-QHCPKHFHSA-N 474.605 3.385 0 40 JGAB Cc1ccc(C)c(-n2ncc3c(Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)ncnc32)c1 35681893 MXLOVHPRFQRMDA-UHFFFAOYSA-N 464.551 3.197 0 40 JGAB CN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 40159358 RBTXVZWPNRLFML-UHFFFAOYSA-N 450.822 3.347 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1 57503332 AFODPRLWYFXRCH-HUUCEWRRSA-N 466.929 3.371 0 40 JGAB COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3CO)cc2)cc1OC 72321092 PPMQBEIJVBRKNC-ATIYNZHBSA-N 476.529 3.417 0 40 JGAB biogenic,in-vitro O=C(CCCCC(=O)Nc1ccc(N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)cc1 80340318 KQEBIDDFZPXARP-UHFFFAOYSA-N 466.582 3.497 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2C=CC=NN21 138294588 KZEUTKQNAREPMT-MANSERQUSA-N 455.301 3.346 0 40 JGAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(OC(F)(F)F)cc1 139090105 KDWFSUSOMUFITL-BXUZGUMPSA-N 465.432 3.112 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3ccnc3C)CC2)c1 216397407 YBVMLQLGAZKOCY-UHFFFAOYSA-N 466.607 3.347 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222719500 ZPLFOIJLTSXXQH-HNNXBMFYSA-N 486.421 3.086 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(C)cc2)cc1 224392715 WEYNUNCYQDINTG-UHFFFAOYSA-N 464.594 3.411 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224655471 YZJFDGQPBZBLSU-LJQANCHMSA-N 477.602 3.315 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224661362 BPQZRMWQEXNQRG-IBGZPJMESA-N 489.613 3.458 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224752644 GUVZVUUWJBGEEI-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224789538 BSDOZKFPRNDSMO-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225024979 BKKYOKRDPVLVFX-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225268290 JKONKEXRWSWULS-OAQYLSRUSA-N 481.565 3.064 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225408992 IPLNVSOVBAHJJY-RTBURBONSA-N 479.577 3.403 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(c2ccccc2)CC1 225446112 IXAQTBOUNSUSHI-UHFFFAOYSA-N 471.623 3.151 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 225880230 RONSYHSGQSKMIQ-UHFFFAOYSA-N 493.383 3.087 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3ccc(OC)c(C)c3)cc2)CC1 226070641 IPGOCADFSWWAFZ-UHFFFAOYSA-N 474.579 3.248 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230673 WJGZXCDXWQBGNK-IFOBJOEFSA-N 466.534 3.256 0 40 JGAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC(C)(C)C)CC2=O 253407398 WIFOTSALSPJWLS-GUBXLBAESA-N 471.642 3.101 0 40 JGAB C[C@H]1CN(C(=O)N[C@@H]2CC(C)(C)C[C@](C)(CNC(=O)N3C[C@@H](C)O[C@H](C)C3)C2)C[C@H](C)O1 253575945 VFSXOPVVBCODHZ-FBFRXTDISA-N 452.640 3.209 0 40 JGAB O=C(Nc1ccc(OC2CSC2)cc1)[C@]12C[C@H]1CN(c1ccc(Cl)cc1)S2(=O)=O 260843530 ZKURTNBFJRMZJZ-RBZFPXEDSA-N 450.969 3.381 0 40 JGAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 408625945 XMOWSWUTNQUDTN-CQSZACIVSA-N 489.819 3.445 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Cl)cc1 408666636 RJHMRBVXNZEPFA-XJWJWMFXSA-N 478.932 3.240 0 40 JGAB C[C@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703730 GPLRJEAKBNHMJQ-OAHLLOKOSA-N 485.027 3.315 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O)N1CCN(c2ccccc2)CC1 409015523 SJONYNUCHADLBS-RGVLZGJSSA-N 485.949 3.454 0 40 JGAB CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1 1003066 IVYWIONTPKLZKT-NLZIUFDSSA-N 483.597 3.399 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3OC)n2)c(OC)c1 1339715 HLSARIWLFBMQIN-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB C[C@H]1CN=C(N(C(=O)Nc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)S1 3228270 LTEVOMASWKSYKC-INIZCTEOSA-N 460.581 3.237 0 40 JGAB C[C@H](NC(=O)OCc1ccccc1)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 6002492 WMACCKWDKPZPAJ-DOTOQJQBSA-N 465.547 3.000 0 40 JGAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1 8591946 VYJMHDQRSPOYEG-NRFANRHFSA-N 477.473 3.441 0 40 JGAB COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(N(C)C)cc2)CC1 8622866 HBGRDIRAVQKITK-KYPHJKQUSA-N 491.680 3.024 0 40 JGAB biogenic,in-vitro Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nncn1-c1ccccc1C 8723853 BCNGICLWURCEBU-UHFFFAOYSA-N 474.384 3.494 0 40 JGAB CSCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)O 8877569 WEKPMLRJWBJDGQ-INIZCTEOSA-N 475.563 3.087 0 40 JGAB biogenic O=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1OS(=O)(=O)c1cccc(Cl)c1Cl 8883987 ZBDOPKHUAIHTJR-UHFFFAOYSA-N 480.347 3.244 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)c(C)c1 8986136 OWYJKWDOUHTDKV-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1 9246647 DJAFVRIWPATHRG-FCKOQQNDSA-N 482.565 3.278 0 40 JGAB CCOC(=O)C1=C(Cn2cc(C(F)(F)F)cc(Cl)c2=O)NC(=O)N[C@@H]1c1ccc(OC)cc1 9316342 JEKITLLRKNCYHT-QGZVFWFLSA-N 485.846 3.400 0 40 JGAB COc1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 9418431 COZVHRBCPLEUCC-QZTJIDSGSA-N 465.984 3.062 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(C)cc4)n[nH]3)n2N)cc1 9446711 IFHXPEATEGIOIZ-UHFFFAOYSA-N 477.550 3.265 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 9467251 DUEFISWFQHLJTK-YBYKNVHQSA-N 466.534 3.010 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)n1Cc1ccccc1 9515441 LEKHHRHIKHHKTP-UHFFFAOYSA-N 494.577 3.273 0 40 JGAB COC(=O)c1ccc(CNC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cc1 9724951 KENIAANBLBYONC-UHFFFAOYSA-N 458.470 3.208 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1 11858115 PPMRDJMHRAQCFJ-UHFFFAOYSA-N 477.608 3.099 0 40 JGAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(CCCO)C(=O)[C@H]2COc3ccccc3O2)cc1 12472252 GWZAMUQAXJVWMT-ISKFKSNPSA-N 496.585 3.165 0 40 JGAB CCOc1ccc(Nc2ncccc2C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)cc1 12508754 JVDLSWFKQALAOT-UHFFFAOYSA-N 454.552 3.203 0 40 JGAB CCCn1c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)n[nH]c1=O 12749392 DBSNGIUXQPVJIV-UHFFFAOYSA-N 480.594 3.162 0 40 JGAB CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCCCC1 12794899 DERJPMXMXTYVAN-UHFFFAOYSA-N 475.577 3.487 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1cccs1)N1CCOCC1 12974397 ZGFHOIBFNSYQBU-RTBURBONSA-N 482.071 3.443 0 40 JGAB O=C(Nc1ccc(Br)cc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1 12987875 GMIJEIWKTUYBAH-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(I)c1 12995325 KQYHJOXOUFYHRU-UHFFFAOYSA-N 484.359 3.396 0 40 JGAB COc1ccc([C@@H](NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1 12995964 ZIZMIPFLTRGQKR-NDEPHWFRSA-N 473.573 3.447 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N[C@H](C)CCc1ccccc1 13011950 YXIDRQFORRDQAE-CABCVRRESA-N 487.405 3.341 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 13072213 SVMPOICTOVXKFC-PMACEKPBSA-N 471.623 3.324 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccccc5)c4n3)C2)c(OC)c1 13083705 YEELSZOPBMAIAT-QGZVFWFLSA-N 474.521 3.012 0 40 JGAB CCn1c(SCCN2CCCC2)nnc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 13565182 JKUFKAKIVDYHSM-SFHVURJKSA-N 457.600 3.234 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N(C)CC(=O)Nc1cccc2ccccc12 14230482 GTDQZPXQMIAOIH-OAQYLSRUSA-N 459.593 3.301 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@](O)(c1ccco1)C(F)(F)F 14241777 DSGAEWUEMUSWNT-INIZCTEOSA-N 454.323 3.415 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)Nc1ccc(CN2CCOCC2)cc1 14573317 PRAWJJPDTXCIJB-UHFFFAOYSA-N 471.941 3.095 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)C2=O)cc1 14737121 ZMGXMDAWZKLJBD-VWLOTQADSA-N 498.605 3.000 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccccc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15969531 JHDQGHIRUVWOJX-HNFJUSDZSA-N 465.553 3.201 0 40 JGAB biogenic CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 16729287 XTHYYBJDOKQBEW-GFCAVMEOSA-N 498.626 3.275 0 40 JGAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3)s2)n1 16752990 GUYYGFBATUFWFV-UHFFFAOYSA-N 455.974 3.320 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc(OC)cc(OC)c4)no3)CC2)cc1 16954382 QUSAXBOOTJAYEW-UHFFFAOYSA-N 459.524 3.331 0 40 JGAB Cc1ccccc1NC(=O)CSc1ncc(CO)n1CC(=O)NCc1ccc(Cl)cc1 17135961 PKHVHSRDZGXUKI-UHFFFAOYSA-N 458.971 3.384 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 20937912 YEDSWVXEODZXRJ-UHFFFAOYSA-N 454.537 3.468 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1F 22615012 RWZYWPSAJKGBNW-OAHLLOKOSA-N 492.500 3.379 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(CCC(=O)Nc3ccc(Br)cc3F)CC2)cc1 22930291 RDFZDWRUPUKZCN-UHFFFAOYSA-N 477.378 3.482 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607291 SBCIYWXMTORGHZ-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB COc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)c(OC)c1OC 24952208 ZZAFHRCAJXQWBD-SFHVURJKSA-N 481.471 3.451 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1 32937361 NJMSKXYMIBFBFX-UHFFFAOYSA-N 489.638 3.029 0 40 JGAB O=C(CSc1ccccc1C(=O)N1CCN(c2cnccn2)CC1)NCC1CCCCC1 48364094 PVEWTIXIRRDDQG-UHFFFAOYSA-N 453.612 3.228 0 40 JGAB COCCOC(=O)c1c(NC(=O)CN[C@@H](Cc2ccccc2)c2ccccc2)sc(C(N)=O)c1C 57289921 IFJJEJJOFFFVNJ-FQEVSTJZSA-N 495.601 3.471 0 40 JGAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1ccccc1C(F)(F)F 57520128 ZDRNPJPPKGIPAS-UHFFFAOYSA-N 462.457 3.304 0 40 JGAB O=C(NCCc1nnc2n1CCCCC2)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 58166856 PMAJUIUULGLGEK-UHFFFAOYSA-N 465.385 3.021 0 40 JGAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCCN1CCC[C@H](C(N)=O)C1 58213207 BUCWOBSAIAERRH-INIZCTEOSA-N 466.413 3.042 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc(F)cc1 62276408 CTSDRJXHSYQFKR-QZTJIDSGSA-N 483.975 3.413 0 40 JGAB CN(CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)sc21)S(=O)(=O)c1ccc2c(c1)OCCO2 62577413 OCUOKRXGEMPAJW-SFHVURJKSA-N 499.614 3.396 0 40 JGAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO 67300770 PTZODGWUVYPUJL-UHFFFAOYSA-N 490.785 3.486 0 40 JGAB CCn1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338472 OADBCTWJULUXER-UHFFFAOYSA-N 473.643 3.093 0 40 JGAB COc1ccc2cc([C@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 96230722 YOCXYVVSINXPIX-BFUOFWGJSA-N 470.551 3.344 0 40 JGAB CCS(=O)(=O)[C@](Br)(I)C(=O)c1cccc(Cl)c1 96518545 FQFVJFHLGWSDSL-SNVBAGLBSA-N 451.507 3.441 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccnc(Cl)c3)C2=O)cc(OC)c1OC 96925391 DDHSFRSWJCIGOL-MHWRWJLKSA-N 477.926 3.227 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1 107880884 JQKJIZYJDQDHSK-CQSZACIVSA-N 455.540 3.054 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1 108863022 MRGAJIAGOHTMDG-CNSVBDKNSA-N 484.599 3.267 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccccc4Cl)no3)s2)c1 223045649 ADLVRTGAHNFKPY-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(OC)c(I)c2)c1 223135008 HEBAWJHWTUSOEG-LLVKDONJSA-N 477.320 3.357 0 40 JGAB COc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCOCC1 223668183 IGYICCKVQRCQNA-KRWDZBQOSA-N 474.579 3.001 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223858330 VYNIHXBUSDVZCV-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224369240 LSXSZMSEBGUAKQ-FQEVSTJZSA-N 498.020 3.497 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(C(F)(F)F)c1 225244874 AUUOTJHVZMQQJZ-CYBMUJFWSA-N 478.876 3.081 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1OC 225291764 MKDQLIUXKHEJGW-GOTSBHOMSA-N 465.579 3.499 0 40 JGAB COc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528860 LHYYUXQFXXSGGY-LJQANCHMSA-N 484.578 3.113 0 40 JGAB Cc1cccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1 225556019 ZTWBDXSSLPFQDT-QGZVFWFLSA-N 474.970 3.416 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225580604 DXLIOIBBLQSWJG-UGKGYDQZSA-N 499.633 3.252 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCc3cc(Br)ccc32)cc1 226046574 DMECUWALDFNCBE-UHFFFAOYSA-N 467.385 3.448 0 40 JGAB Cn1c(COCC(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)nc2ccccc21 257226831 FMJLQTCVRYOCOC-CGHRXAFASA-N 460.578 3.361 0 40 JGAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 257251058 JPFOKUGPLSTHSS-RZPHLTDDSA-N 450.539 3.172 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260882361 JCVDXHYYLHZKDW-LJQANCHMSA-N 477.602 3.090 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 260892373 YLOWMLGEDPIRQL-HXUWFJFHSA-N 473.639 3.460 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 408552833 VYMJBUAMEZLJHQ-MHWRWJLKSA-N 497.367 3.050 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409052713 HXMWHTBRFNSQKM-DLPRSZHDSA-O 458.538 3.418 0 40 JGAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)cc1 409183508 UMURQHSRFDPCQO-YBFXNURJSA-N 470.503 3.396 0 40 JGAB CCOc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c1O 409253433 UMIVDFJZTPEXOW-OQLLNIDSSA-N 490.310 3.093 0 40 JGAB CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1 523546191 MWLCZVJCEUZCEA-UHFFFAOYSA-N 461.559 3.347 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1ccnc1C 585270160 ADJLFDOFQFDMPA-SANMLTNESA-N 485.556 3.061 0 40 JGAB COc1cccc(NC(=O)N2CCN3CC(=O)Nc4cc(-c5cccnc5F)ccc4OC[C@H]3C2)c1 1772594524 IQZUYPNYDIHQOJ-LJQANCHMSA-N 491.523 3.446 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NCc3ccccc3)N(C3CC3)C(=O)[C@H]24)cc1Cl 1380940 KSWINQPILWQBAS-YWZYQIPGSA-N 491.975 3.216 0 40 JGAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC2CCCCC2)cc1OC 1442285 VZQWCCOKXVAHEM-NRFANRHFSA-N 458.580 3.268 0 40 JGAB Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)NCC(=O)O)c(C)c3cc2c1-c1ccccc1 2112960 VAKKFFVNVCSLAE-UHFFFAOYSA-N 476.485 3.073 0 40 JGAB biogenic O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NC[C@H]1CCCO1 2720868 CEHNVYGEAWPNPT-MRXNPFEDSA-N 452.511 3.393 0 40 JGAB CCn1ncc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(N)=O 2778484 HMPCJEMGGBYZKN-ZETCQYMHSA-N 463.258 3.057 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1 3279120 YUGVJLMSIUEEJH-UHFFFAOYSA-N 471.535 3.399 0 40 JGAB COc1cc2cc(CN(CCCN(C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1OC 6198441 URAHXDKRVIJCDB-UHFFFAOYSA-N 482.650 3.416 0 40 JGAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1 8299335 AHERYAKVPSRTMM-DFCKQENNSA-N 476.600 3.076 0 40 JGAB biogenic,in-vitro CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@@H]3CCCCNC3=O)c(=O)cc21 8681867 HXHQZOCYHNLIDL-AZUAARDMSA-N 467.566 3.027 0 40 JGAB biogenic COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 8722418 LDUYNGPQGYEXOC-CXUHLZMHSA-N 475.295 3.102 0 40 JGAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)Cc1cccs1 8748982 ADKUFADYTHZDCB-UHFFFAOYSA-N 451.614 3.392 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9003965 CBCARDVFBZSUAQ-FQEVSTJZSA-N 493.610 3.341 0 40 JGAB CCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9127099 FQCSVNGLZNKZPH-FQEVSTJZSA-N 470.620 3.370 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1=O 9216942 PFUDKKJOHXJWCN-FPOVZHCZSA-N 482.540 3.123 0 40 JGAB C[C@@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303194 ASPLBHRDMBNHFN-CHWSQXEVSA-N 471.514 3.293 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1 9443308 IDBRLUYRSACICA-UHFFFAOYSA-N 451.548 3.280 0 40 JGAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 9463263 MCWNQNKFOVGVNL-SFHVURJKSA-N 458.540 3.312 0 40 JGAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCCN4C(=O)c5ccccc5C4=O)nnc23)c1 9495551 RFZKBLIZTUDPBV-UHFFFAOYSA-N 497.536 3.430 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(I)cc2)c1 9507069 VZKBWMIOTNVONC-UHFFFAOYSA-N 488.347 3.339 0 40 JGAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O 9516154 YAHFGFBWJNYINM-OAQYLSRUSA-N 463.943 3.032 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1ccc2c(c1)OCCO2 9671518 RUFWUBVGGCIODF-HNNXBMFYSA-N 487.965 3.476 0 40 JGAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 9691841 QAQONYANBFYJLG-UHFFFAOYSA-N 452.540 3.074 0 40 JGAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)s1 9911197 HWAWWEUZRFYLKU-AWEZNQCLSA-N 470.016 3.011 0 40 JGAB COc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(Br)cc2)n2nnnc2N3)cc1 10295439 XFOLWICQBAQWAS-KRWDZBQOSA-N 452.272 3.302 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10371577 LPLHCZBUXZIGHW-MRXNPFEDSA-N 482.002 3.208 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCCCn1c(=O)[nH]c2ccccc21 11292122 MAJDWWUCKBKNKY-UHFFFAOYSA-N 487.578 3.150 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccc(Cl)cc1 12361046 RMCRFIPSECMACP-UHFFFAOYSA-N 455.898 3.066 0 40 JGAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CCN5CCCCC5)nnc4c23)CO1 12391314 PFICGHRLHGYLJY-UHFFFAOYSA-N 468.627 3.339 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnc(C2CC2)o1 12568774 BGIVEHRGCPCYNU-UHFFFAOYSA-N 466.585 3.251 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccco4)C3=O)[C@H](c3ccco3)C2)cc1 12753652 YRIMNHXRZWTXKQ-UUOWRZLLSA-N 462.462 3.026 0 40 JGAB O=C(c1cccc(OC[C@@H]2CCCO2)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12794050 SAXZISIIVJZVHT-FQEVSTJZSA-N 498.523 3.410 0 40 JGAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028506 BRFYPMXJENIHSA-SQJMNOBHSA-N 461.566 3.239 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4sc5c(c4c(=O)n3C)CCCC5)oc(C)c12 13101168 LXZGPLDFCXGFBR-UHFFFAOYSA-N 471.564 3.051 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=COCCO3)ccc2N2CCCCC2)cc1 15309108 HFUOLFHKOWVXBO-UHFFFAOYSA-N 473.551 3.313 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O 15913382 UFVIVDTVODODHE-UHFFFAOYSA-N 499.932 3.384 0 40 JGAB COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1OC 17026370 ALSZAFFRLIYVOI-UHFFFAOYSA-N 488.544 3.074 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 18709142 JPRVJHQDRHUPFT-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1I 20451786 LPVIXOOTPIZBDW-NSHDSACASA-N 477.320 3.357 0 40 JGAB O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(C2CCCCC2)CC1 20618044 URLPAZHPEPACMM-PMACEKPBSA-N 497.086 3.111 0 40 JGAB CC(C)(C)NC(=O)COc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1 22109003 ZLSSNUIZXYLBGZ-UHFFFAOYSA-N 454.600 3.228 0 40 JGAB Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c12 22281012 RHWOFBZFWCLTKE-UHFFFAOYSA-N 497.602 3.448 0 40 JGAB Cc1cc(NC(=O)c2ccc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)ccc1Cl 22793868 UNDZYIUXFKTXFI-OAQYLSRUSA-N 462.015 3.205 0 40 JGAB CCOC(=O)C1CCN([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23157092 HEKLZPMWTCAHRL-GOSISDBHSA-N 460.556 3.187 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)OCc1cc2c(cc1Br)OCCO2 24463336 ULYVLWCWGSRSMJ-UHFFFAOYSA-N 460.280 3.340 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2F)CC1 24608340 JIKIOZHTECIZIV-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB CC(C)c1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1 25174517 MFQRDZKGGODTRE-IBGZPJMESA-N 450.568 3.494 0 40 JGAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)cc1 27579976 YXUFMUUDAKHJHC-UHFFFAOYSA-N 457.508 3.014 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33390603 JOMOFFNEGRWNLW-MRXNPFEDSA-N 483.594 3.466 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)c1 35363857 XYAASOAOHSKPSK-KHTISZTLSA-N 481.936 3.097 0 40 JGAB biogenic CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(C)c4)CC3)nnc12 35528287 FFJFNLRGSAINTR-UHFFFAOYSA-N 464.595 3.106 0 40 JGAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(C)C 36584340 OAQHDLKVNYIFQD-WBVHZDCISA-N 453.312 3.166 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc2ccccn12 36625371 YSGZBCVCUVROAS-LJQANCHMSA-N 473.624 3.128 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2I)c1 40717376 NKEWZOFDMGFIGL-UHFFFAOYSA-N 466.275 3.167 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)CCC(=O)c3ccc4c(c3)OCCO4)cc(=O)oc2c1 57778808 SIDHBYDZLUWVJP-UHFFFAOYSA-N 451.431 3.229 0 40 JGAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(Cc4ccccc4)CC3)c2=O)c1 67218218 GJHZYUMRLRSNAB-UHFFFAOYSA-N 488.613 3.175 0 40 JGAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1)c1ccnc(Cl)c1 72321113 FKLXYHGZWKVPBC-NFBKMPQASA-N 451.910 3.448 0 40 JGAB biogenic,in-vitro O=C(CN1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1)Nc1ccc(F)cc1 84405653 CAZOIIONPHZOJJ-UHFFFAOYSA-N 467.589 3.401 0 40 JGAB CCS(=O)(=O)[C@@](Br)(I)[C@H](O)c1cccc(Cl)c1 96521083 KDPWRKWDBNZDNT-ZJUUUORDSA-N 453.523 3.292 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1 96585706 IMOLZXYDGWBMLT-DXAMHKDYSA-N 499.614 3.001 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 107880698 VJWBNRWKYJATFS-UHFFFAOYSA-N 488.537 3.381 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222621624 VPXHFXGDSNKSLV-JOCHJYFZSA-N 477.602 3.232 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222963311 CRCOVOZFWQEYHC-GOSISDBHSA-N 480.030 3.440 0 40 JGAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153111 YYWOECRZTOJZNB-ZEQRLZLVSA-N 463.607 3.186 0 40 JGAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1 223166892 ZQWXAIPCVDDGBL-BJKOFHAPSA-N 492.601 3.433 0 40 JGAB CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(I)c2)s1 223571721 OLYVIIJUOPZCTE-UHFFFAOYSA-N 471.367 3.454 0 40 JGAB CC(C)c1ccccc1OCCNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223775048 KISPSJZNIRTYDM-UHFFFAOYSA-N 462.568 3.280 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 225242752 KEOUMWDRZSZCCB-HXUWFJFHSA-N 496.585 3.464 0 40 JGAB CC(C)CN1C(=O)C2(CCN(S(=O)(=O)c3cccnc3)CC2)C[C@@H]1Cc1cccc(F)c1 257265828 MAMSVDBZOOAVAZ-NRFANRHFSA-N 459.587 3.491 0 40 JGAB Cc1nc(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)cs1 257326367 WWYVMBPXLJQBCP-UWJYYQICSA-N 478.014 3.192 0 40 JGAB O=C(CN1CCC([C@H]2CCCCN2C(=O)CCn2ncc3ccccc32)CC1)N1CCCC1 257332756 XYNJJZVSAWTZTC-HSZRJFAPSA-N 451.615 3.142 0 40 JGAB COc1cccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)c1 260899478 LGSHOWOAAGFWBK-NRFANRHFSA-N 482.558 3.155 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1 408593797 OIGBBDXEVRVVIU-UHFFFAOYSA-N 471.623 3.124 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408674526 ZYSKEFQHLLCJSP-APLOIQSGSA-N 456.498 3.265 0 40 JGAB COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br 409240125 JSPFXBIFNAQDKW-LICLKQGHSA-N 459.296 3.402 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1I 409409014 FTKMUVLGKVLNHF-UHFFFAOYSA-N 488.347 3.486 0 40 JGAB O=C(O)C1CCN(C(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)CC1 521398113 GJUVOJKXUPRGAY-UHFFFAOYSA-N 463.534 3.470 0 40 JGAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccccc21 643554277 FMIGOIGFGNJETN-UHFFFAOYSA-N 475.593 3.204 0 40 JGAB CCOc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Br 2087092518 XEUHDVCSFPHFNY-UHFFFAOYSA-N 466.357 3.446 0 40 JGAB COc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 4373169 YILMTSDMLVZQKF-DEOSSOPVSA-N 479.533 3.440 0 40 JGAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6078254 ZYZUNHFMMONFHW-UHFFFAOYSA-N 495.649 3.303 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 6461819 ZXVJHGIHMCCDJG-UHFFFAOYSA-N 452.642 3.354 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C 6578006 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CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)c1ccc4c(c1)CCN4C(C)=O)(C3)C2 14679642 TVKMLJPRQLBZAB-VKGFXINRSA-N 452.551 3.185 0 40 JGAB COC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(=O)Nc4c2ccc(C)c4C)N2CCC[C@H]32)sc(C)c1C 16001703 KEXIBPOVFPQKCC-XTGARRHESA-N 493.585 3.200 0 40 JGAB COC(=O)Cc1sc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc1C 16050869 HIONKCPZVKYJPQ-UHFFFAOYSA-N 464.594 3.075 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 17116096 PDSNCEIUMFWXEJ-QGZVFWFLSA-N 480.428 3.486 0 40 JGAB O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 17919103 BTVFXUNLZUEEHO-UHFFFAOYSA-N 455.483 3.289 0 40 JGAB Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 19214663 XHRMSIXPEZPZEY-UHFFFAOYSA-N 488.613 3.415 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccnc2)CCC3)c(OC)c1 19819217 FZSUFILGAKAODI-UHFFFAOYSA-N 453.520 3.493 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 20019375 XNFQSPCSXWCPOB-GOSISDBHSA-N 454.548 3.430 0 40 JGAB 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CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 57426529 SLCFHXIQQNFBEE-UHFFFAOYSA-N 451.479 3.253 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67689590 TXHLGMLGUJPEFO-RUZDIDTESA-N 494.592 3.006 0 40 JGAB CCCOc1ncccc1CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 68778751 GBTVFMJLJZNBNV-UHFFFAOYSA-N 499.637 3.181 0 40 JGAB Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)C2)n1 71823475 NVCDRYDNSIYIEJ-LJQANCHMSA-N 488.585 3.195 0 40 JGAB O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1 95472385 OUDAWFNHKGBMLT-IBGZPJMESA-N 459.381 3.498 0 40 JGAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n(C)c12 100861216 FUCZOULHELYBGN-MTLKIYMJSA-N 459.593 3.410 0 40 JGAB COc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1 106706928 VJEWTTYTOFGLTM-HMAPJEAMSA-N 482.558 3.478 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)C1 108983830 NBDSSLBDAXMTDD-CZUORRHYSA-N 454.932 3.160 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 139345940 HLHNLLWRIUWTSZ-UHFFFAOYSA-N 477.904 3.290 0 40 JGAB C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O 217635163 CQWNJRDHSMFJFZ-WLDADXRJSA-N 490.990 3.036 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223043633 CWWAZAUEPADBIY-QZTJIDSGSA-N 480.030 3.438 0 40 JGAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 223503022 QHRCAVYVZJJNAG-CYBMUJFWSA-N 462.553 3.156 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1 223909863 IJISNEGFRJTPNL-UHFFFAOYSA-N 456.568 3.052 0 40 JGAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3)s1)CC(C)(C)O2 224144599 HZNLQYQENAYZGB-MRXNPFEDSA-N 474.564 3.380 0 40 JGAB COc1cc(N(CCCC(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)c(OC)cc1Cl 224916599 STBAOSRUYOBZQU-UHFFFAOYSA-N 485.002 3.407 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224988351 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408739073 SPLVIOOJHJYBHZ-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB CCOc1c(I)cc(/C=C2\SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409107112 UZCOIYVPGUGTNN-LMRAXHDRSA-N 491.303 3.296 0 40 JGAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)c(C)c1 409374144 KFCCDCWGQGIPGD-ZDLGFXPLSA-N 453.520 3.151 0 40 JGAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccccc21 643555295 YZXDDCUALNVUPK-UHFFFAOYSA-N 477.565 3.002 0 40 JGAB CN1CCN(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)CC1 643570738 QFXPUYKRFLOEAZ-UHFFFAOYSA-N 482.713 3.360 0 40 JGAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCCn2cncn2)Cc2ccccc21 643581206 DILJGMOYJYWDJT-UHFFFAOYSA-N 489.624 3.131 0 40 JGAB COc1ncc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)c(OC)n1 1063402 CFGKQALGGWPGAV-VHSXEESVSA-N 450.706 3.443 0 40 JGAB Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 2619804 LGBLMJFIUXQELD-UHFFFAOYSA-N 468.579 3.301 0 40 JGAB Cc1cc(C)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1 3316554 UULNQSVVUOTQRY-UHFFFAOYSA-N 450.582 3.256 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3374363 KVUVOVDNRXYYIX-UHFFFAOYSA-N 496.507 3.239 0 40 JGAB O=C1c2ccccc2C(=O)N1CCSc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1 3670117 RHHRZSPCZXLVGR-UHFFFAOYSA-N 496.595 3.315 0 40 JGAB CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc1 8299418 HTVPPBMFECRSQO-FMWKFLBASA-N 465.535 3.176 0 40 JGAB biogenic,in-vitro Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1C 9120271 YGHVQPYPMWPYBS-OAHLLOKOSA-N 452.540 3.301 0 40 JGAB O=C(CNS(=O)(=O)c1ccc(F)c(F)c1F)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 9120362 JLKIMRPEZWXVLW-UHFFFAOYSA-N 475.444 3.380 0 40 JGAB Cc1c(CC(=O)N[C@@H](C)C(=O)NCCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 9129041 MECTWQRXIMHTFI-HNNXBMFYSA-N 482.533 3.063 0 40 JGAB COc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc1OC 9366564 BAVDUDLXLYOOEP-UHFFFAOYSA-N 456.549 3.489 0 40 JGAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=S)NCCn3ccc4ccccc43)cc12 9382946 WWZXCJZSRJWSPM-UHFFFAOYSA-N 450.564 3.207 0 40 JGAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(C)c2c1C 9393772 XZMCLOHOCLDGPS-VBPMHHAGSA-N 473.620 3.396 0 40 JGAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1 9431770 VGHRMIJFMCMPEJ-CHWSQXEVSA-N 471.004 3.292 0 40 JGAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)C12CC3CC(CC(C3)C1)C2 9464287 CLCRVEDCYRHBFP-KWJFTMPMSA-N 454.600 3.276 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c(OC)c1 9519296 BFXRVMXWVYEWAN-VEGGFIAOSA-N 487.560 3.415 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCCOc2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 9544818 LIHLSXGKYKQZDY-QHCPKHFHSA-N 468.506 3.269 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1F 9741109 JIHXNHSVRBTFFA-IBGZPJMESA-N 457.476 3.060 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748172 POCXJJPCDRMNFT-LJQANCHMSA-N 461.559 3.131 0 40 JGAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851747 CTYJDXQXBCKKEH-UHFFFAOYSA-N 467.455 3.251 0 40 JGAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851749 MZADHVHSWWABIH-UHFFFAOYSA-N 467.455 3.251 0 40 JGAB CCn1c(CSc2nc(-c3ccc(C)cc3)n[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9968764 DGTNXFQPSMCDSX-UHFFFAOYSA-N 498.634 3.463 0 40 JGAB COc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCCCC4)cc3C[C@@H]2C)cc1 10119346 WTSLLIJOSKAOIH-INIZCTEOSA-N 450.582 3.010 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)NCc3cccs3)cc2)cc1 10148438 NYAVJADTPFZTFB-UHFFFAOYSA-N 458.561 3.355 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12480953 WWRVMFWVGPAUNP-MRXNPFEDSA-N 468.508 3.094 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)c(C)n2n1 12732163 JVNSSOLGNAMSKX-STQMWFEESA-N 475.644 3.100 0 40 JGAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12780761 DPJYJXSHGGAJFJ-UHFFFAOYSA-N 452.454 3.014 0 40 JGAB Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)sc2n1 12783423 DFWOHVFVARTNLZ-OAHLLOKOSA-N 458.544 3.328 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N1c2ccccc2C[C@@H]1C 12798418 MZIUYTUSHOAPBS-IRXDYDNUSA-N 474.554 3.136 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)N(Cc1ccccc1)Cc1ccco1 12812726 BWBSRIKRIZBYSH-UHFFFAOYSA-N 489.544 3.093 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CC(=O)Nc3cc(C)ccc3C)CC2)cc1 12934931 JXUPLEQSUHQKHL-UHFFFAOYSA-N 457.596 3.110 0 40 JGAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13114571 KAHBYCXIUWUYDR-UHFFFAOYSA-N 489.933 3.175 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508972 QLWAWPUJRAAZBP-HHHXNRCGSA-N 499.571 3.479 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019708 HCYLFBUZSDABKR-UHFFFAOYSA-N 459.597 3.075 0 40 JGAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC 15739121 GIUKBLJOOJHZSR-UHFFFAOYSA-N 452.960 3.114 0 40 JGAB O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)ccc1Cl 15991200 VKOZOJCYXZSJIW-UHFFFAOYSA-N 456.351 3.146 0 40 JGAB CCN(CC)CCn1c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)nc2ccccc21 20006483 KLQUWDLLHGBRPM-QGZVFWFLSA-N 469.611 3.341 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 20234018 SLVCZQXAEILHII-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(CCc5ccccn5)CC4)c12)OC(C)(C)CC3 20759216 FUUFVVIEHYNESL-UHFFFAOYSA-N 491.588 3.366 0 40 JGAB biogenic NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3cccc(Cl)c3)CCCCC2)c1 22830005 ONRPCXAKBMAMKD-UHFFFAOYSA-N 450.944 3.371 0 40 JGAB CC(C)c1noc(CN2CCN(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)CC2)n1 22891556 SNZUEXZLVSYRGY-GOSISDBHSA-N 468.583 3.343 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)C1 22920351 WOILITKVUPQTMY-GOTSBHOMSA-N 462.638 3.014 0 40 JGAB COc1ccc(CC(=O)N2CCN(c3nnc(SCC(=O)Nc4ccccc4)s3)CC2)cc1 23141670 DPBBQPFLTBZEGY-UHFFFAOYSA-N 483.619 3.169 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2c(c1)CCCC2 23326497 SWRCBQNCVZKBAN-CBZJRKILSA-N 477.561 3.371 0 40 JGAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCN(c4ccccn4)CC3)C2=O)cc1C 23956134 CNOUSDUCDNOJKT-HHHXNRCGSA-N 455.562 3.274 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 24842576 YJSUNEAEEITOJC-QGZVFWFLSA-N 486.594 3.046 0 40 JGAB COc1cccc([C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N(C)C)c1 24982237 IXFVOYFNWUGEMA-LEWJYISDSA-N 468.019 3.071 0 40 JGAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 24983290 VQQCCWWMFYIUBJ-AREMUKBSSA-N 496.608 3.111 0 40 JGAB COc1ccc(Br)cc1CN(C)C(=O)CN1C(=O)COc2ccc(Cl)cc21 30917098 AYROBEIUPVGNMC-UHFFFAOYSA-N 453.720 3.495 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 32872066 HXVMUOGKWVVBGH-SBUREZEXSA-N 498.605 3.043 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 33397256 IPWLNHPABUJNHF-NVNXTCNLSA-N 497.287 3.408 0 40 JGAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(I)c2)CC1 33546293 RNDRURZSBREKPG-UHFFFAOYSA-N 480.375 3.170 0 40 JGAB O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cccc(OCCn2cccn2)c1 36396762 WIWNRBMQYQJEGU-UHFFFAOYSA-N 483.322 3.349 0 40 JGAB COc1ccc(C2=CCN(S(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)CC2)cc1 40119642 SFLUPXLTOKUSEJ-UHFFFAOYSA-N 454.470 3.465 0 40 JGAB COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 57270694 GJGJVTYNRVMTDQ-UHFFFAOYSA-N 488.588 3.395 0 40 JGAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)c1 57492805 QCSFSJXLJHCYMO-UHFFFAOYSA-N 455.486 3.425 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 59816786 PBJWNMKKKMZDLO-LALPHHSUSA-N 474.359 3.364 0 40 JGAB O=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)N1CCc2ccccc2C1 64590741 HXFJHVOOFRYGSF-UHFFFAOYSA-N 477.571 3.424 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1c(C)cccc1C 64817688 PIZSUPYCODIAAW-UHFFFAOYSA-N 463.513 3.131 0 40 JGAB COc1ccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1OCC(N)=O 96116676 DIAATIICOIQSCC-IFXJQAMLSA-N 460.556 3.065 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccc(Oc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100876798 UEDQMUDRDHDWSM-BZZOAKBMSA-N 497.554 3.057 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)C1 104094353 CBJRNKXHCOYAEB-FGTMMUONSA-N 478.636 3.248 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 107553421 JPFDYAWDLGSWPE-SFHVURJKSA-N 489.985 3.154 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 222885535 ZYHHURCRHFMTBI-HSZRJFAPSA-N 458.555 3.423 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222955705 OQZRWKZTCHXCEL-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223007559 PXLIOSGUNLPWKN-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSCc1ccco1 223443319 ZZMYPOCMSGSBDY-UHFFFAOYSA-N 466.625 3.445 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N(C)Cc1ccc(OC)c(OC)c1 223532173 WTRAMELZEJPSAU-UHFFFAOYSA-N 490.622 3.478 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223788646 ZFVQPNJNCCRTGZ-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccccc1 224773402 WHWAPYXUQKQEGN-UHFFFAOYSA-N 468.531 3.175 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2C)cc1 225241313 UBVMDPRIOVGZRY-HXUWFJFHSA-N 466.559 3.455 0 40 JGAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226077341 NZCDCSUGRFUFFA-HNNXBMFYSA-N 452.960 3.074 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)c(Cl)c1 226081096 HZORLUUUPZXKCI-UHFFFAOYSA-N 490.969 3.105 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]2Oc2ccccc2)CC1 257228872 FVQIHNRSEWBSKP-OFVILXPXSA-N 460.578 3.242 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260858334 NUMQAIMQMXWOBP-HXUWFJFHSA-N 480.030 3.222 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(Cl)cc3OC)CC2)c1 408593949 PADTWACGGGPGAX-UHFFFAOYSA-N 498.985 3.414 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(C)(=O)=O 408621857 PLSCBRPUPDDADF-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB COc1ccc(CN2CCC(NC(=O)CCN3C=Cc4cc(OC)c(OC)cc4CC3=O)CC2)cc1 524735555 JPCGLTBIOHZGCD-UHFFFAOYSA-N 493.604 3.239 0 40 JGAB COC(=O)C[C@H](c1cc2ccc(C)cc2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419048 QDBYOXPMNJVZIH-GOSISDBHSA-N 462.506 3.085 0 40 JGAB CC(C)Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)on1 643558962 HVYVXDIFHBZVLN-MRXNPFEDSA-N 490.988 3.076 0 40 JGAB CCn1ncc2c(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)cc(-c3ccccc3)nc21 648428587 DYKSFSOYENTGCS-VWLOTQADSA-N 497.555 3.385 0 40 JGAB CC(C)c1nc2ccccc2n1CCCC(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1 2037880198 OZVJGBUECBTCRR-RUZDIDTESA-N 450.587 3.220 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC)cc1 677622 ROZNKZCWWDZTJI-SQWSFHKJSA-N 454.573 3.177 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 903467 XFCYQJAIMRBHBE-OAQYLSRUSA-N 450.543 3.108 0 40 JGAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc(=O)oc2c1 3366082 UFANFMMWVUYJJM-UHFFFAOYSA-N 469.471 3.230 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1 8721169 DUHLJXPKIALSNJ-HHHXNRCGSA-N 456.546 3.264 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3cc4c(cc3nc2N2CCCCC2)OCCO4)cc1 8746705 WVWREAKLJGTOAJ-UHFFFAOYSA-N 483.550 3.151 0 40 JGAB C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8779796 KGDGKHLQDQBQQM-KRWDZBQOSA-N 459.568 3.462 0 40 JGAB COc1cc([C@@H]2CN3C(=O)CN(CCCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 8789308 WZNKHIBOTIKUOW-MMTVBGGISA-N 491.588 3.378 0 40 JGAB biogenic CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 8823978 YJDYKKZJSKJVPX-GOSISDBHSA-N 460.914 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 8895106 QDKSNLLVHGCYQA-UHFFFAOYSA-N 475.586 3.361 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1 8984687 AXXHHIFDHPNKRT-UHFFFAOYSA-N 451.633 3.059 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1 9227724 VQOCKMVAJNOVRT-NRFANRHFSA-N 452.532 3.295 0 40 JGAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303573 IDIDAEAEBSOSJI-ZDUSSCGKSA-N 471.514 3.466 0 40 JGAB C[C@H]1Cc2cc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)ccc2N1S(C)(=O)=O 9390347 NGRQDXDAIRPEQD-ZDUSSCGKSA-N 450.944 3.142 0 40 JGAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCC(C(N)=O)CC2)c1 9633725 VSCPPXGCVINAMR-UHFFFAOYSA-N 457.596 3.431 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 9662757 KYLMZLPPZRVKOQ-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9669974 KVMUOLDEJKGIOC-VWLOTQADSA-N 460.559 3.396 0 40 JGAB CC1=NN(CCc2ccccc2)c2nc3c(c(=O)n(CCc4ccccc4)c(=O)n3C)n2[C@H]1C 9707529 OJQUZUMPIALWHK-IBGZPJMESA-N 456.550 3.139 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)cc1 9745504 MHJCDYPYAZDINW-GOSISDBHSA-N 479.986 3.037 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(Cc4cccs4)C3=O)[C@@H](c3ccco3)C2)cc1 9788893 OXCYHFNNRPRQSU-LJQANCHMSA-N 492.513 3.018 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 9863367 KKNITMQXLNDWPA-IBVKSMDESA-N 463.534 3.369 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914107 APDAEUHSSLPFLB-UHFFFAOYSA-N 472.954 3.313 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(Cl)ccc1Cl 12545676 HQIDLMSJSTWEAV-IBGZPJMESA-N 450.322 3.058 0 40 JGAB C[C@@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1ccncc1 12551852 RFWYKOINZQCGDG-CQSZACIVSA-N 466.494 3.354 0 40 JGAB COc1ccc(C)cc1N1C[C@@H](C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)CC1=O 12768034 YAHCFARXRIIRLP-PKIWBCANSA-N 479.558 3.209 0 40 JGAB COCCNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OC)cc2)c1 12773600 AOTLFTZXFFRRJM-UHFFFAOYSA-N 454.548 3.467 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)C3CCCCC3)cc2)CC1 12824635 VVMSOMMBXXBUBU-GOSISDBHSA-N 450.601 3.444 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 12919255 MNBJBPPYFZXDRW-JXMROGBWSA-N 465.369 3.004 0 40 JGAB CSC[C@@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)O 13552962 DRWHGXUZXAEXRG-MRXNPFEDSA-N 475.563 3.087 0 40 JGAB biogenic Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1 13944588 ZPGBCZWDAPXWDX-SFHVURJKSA-N 484.603 3.311 0 40 JGAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2ncnc3c2cnn3C)CC1 14084158 GYYWMRKHGDCQFK-IBGZPJMESA-N 471.565 3.092 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1 15825793 VBMCIWBWABEHJD-CQSZACIVSA-N 472.475 3.493 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Br)cc1 16137959 QFWBKOPAJJULCN-QGZVFWFLSA-N 470.323 3.139 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 16399289 PMHPKQZTMIUNMQ-UHFFFAOYSA-N 497.539 3.218 0 40 JGAB COCCCn1cc(C(=O)N2CCN(Cc3ccccc3C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839174 CPJGJQXYVAERCK-UHFFFAOYSA-N 499.615 3.442 0 40 JGAB CC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 21387216 FPBKFVRYLAJXCO-UHFFFAOYSA-N 484.530 3.392 0 40 JGAB COc1ccc(OC)c([C@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)c1 22928740 CBZHOUKTDIVIJH-HSZRJFAPSA-N 450.587 3.353 0 40 JGAB CCOCCCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2ccc(Br)cc2c1=O 23223685 JFEZAGNGAFVLJH-GJZGRUSLSA-N 498.443 3.314 0 40 JGAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4ccc(S(=O)(=O)NC(C)C)cc4)CC3)n2)cc1 24872797 CLBMTJKAHVTUMQ-LJQANCHMSA-N 497.621 3.251 0 40 JGAB CCOC(=O)C1=C(CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)NC(=O)N[C@@H]1c1ccco1 27190525 XGQGMMKVSQYSMA-QFQXNSOFSA-N 488.500 3.071 0 40 JGAB Cc1ccnc(NC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)c1 27648407 YDOINXWTHYRPBJ-SFHVURJKSA-N 451.552 3.455 0 40 JGAB COc1cc(OC)cc([C@@H](NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c2nccn2C)c1 29131486 BPZOFIQTHTVADW-JOCHJYFZSA-N 465.485 3.465 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)N[C@@H](C)CCCC(C)C 32123770 FUCNNUVBXAFGMO-YTZAWJCFSA-N 488.629 3.276 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)Cn2c(NCCO)nc3ccccc32)sc2c1CC[C@@H](C)C2 32957685 QRVMKKDSAWMIRC-CQSZACIVSA-N 456.568 3.442 0 40 JGAB COc1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2C)c(OC)c1 33287592 YNPUWWWEVRQMBC-UHFFFAOYSA-N 468.535 3.182 0 40 JGAB COC(=O)[C@](C)(Cc1ccccc1)C[C@](C)(C[C@]1(C)C[C@](C)(C(=O)OC)OC1=O)C(=O)OC 35569276 KKWPTOZVWOLBJZ-ZGFBMJKBSA-N 462.539 3.253 0 40 JGAB CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2c1ncn2Cc1ccco1 38141156 ZXISXYRWEBDUBA-UHFFFAOYSA-N 469.929 3.402 0 40 JGAB CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1 38207042 OTIMXWUQXDWAFL-INIZCTEOSA-N 486.326 3.041 0 40 JGAB C[C@H](OC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1 70017350 HAKVPNZUTJXIHR-FQEVSTJZSA-N 472.545 3.387 0 40 JGAB COc1cccc(N2CCN(C(=O)CCn3c(=S)[nH]c4c([nH]c5ccc(OC)cc54)c3=O)CC2)c1 72331391 RTWGLCXNMWIRNB-UHFFFAOYSA-N 493.589 3.296 0 40 JGAB C[C@@H]1[C@@H](NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)CCC[C@H]1C 102241996 GRGUSWLNVZEAIE-DPLHUUCSSA-N 499.615 3.397 0 40 JGAB COCCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c2ccccc21 111674698 UMSVJBZGTFBRPO-JCMHNJIXSA-N 462.575 3.398 0 40 JGAB C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222705710 WMYGOYWPNHGLGU-QFIPXVFZSA-N 493.629 3.182 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223111494 HDQZGGNDLYCPLU-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc(CNC(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1 223330519 WLRCUSJBDGESHK-SANMLTNESA-N 493.629 3.273 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223820889 OEUFWZRUOZOHRU-UIFIKXQLSA-N 486.012 3.457 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223934945 HYRZOPCKSHZCEF-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NCC(C)C)cc1 224475987 NABJVFABNYTDKZ-LJQANCHMSA-N 479.577 3.261 0 40 JGAB CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)s1 224928722 PKCWLJKWNRXWLN-UHFFFAOYSA-N 464.997 3.233 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)ccc1OC 225301099 WVHOWLQNENTZBS-FGZHOGPDSA-N 451.552 3.191 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225692202 QHZSVQSAGJBXNY-HXUWFJFHSA-N 491.629 3.356 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)c1 408659352 JHWJFIJOENWQOK-MWHIGSEQSA-N 460.486 3.192 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(OC)c3)cc2)c(OC)c1 408679605 OKPYNOJHRDDODE-UHFFFAOYSA-N 496.538 3.453 0 40 JGAB CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCC4)cc3c2)cc1 408713110 KMHWWTKZYGDTRS-UHFFFAOYSA-N 479.605 3.310 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NCCc1ccccc1 408713486 BIEFFFWBPNLFHA-UHFFFAOYSA-N 468.531 3.240 0 40 JGAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409226369 VKHYTJDESFSZNS-APSNUPSMSA-N 463.874 3.018 0 40 JGAB CCC[C@H]1N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2C(C)=C1C(=O)OCC 409331127 FADLNFXDMKCXCW-QVTJDRNWSA-N 455.363 3.347 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c1 409388522 DHJKJZBPURVJNB-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB O[C@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCN3CCCCC3)c2)C1 585281098 WAUMVXVXJKEDAO-SANMLTNESA-N 458.574 3.333 0 40 JGAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CNCc2cccc(C(F)(F)F)c2)[C@@H](O)C1 585286353 ZFJXIKYGFWZGGI-FPOVZHCZSA-N 456.892 3.015 0 40 JGAB Cc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 676689 BUAWMMUKJRGDIK-UHFFFAOYSA-N 461.609 3.498 0 40 JGAB aggregator COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1OC 1324861 GYMMLGBZSRSQDU-UHFFFAOYSA-N 484.530 3.206 0 40 JGAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2233070 MFTDDSNJMBQYNH-UHFFFAOYSA-N 473.514 3.160 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)n2)cc1 2699254 BOIBYZKUPICEHA-UHFFFAOYSA-N 487.559 3.231 0 40 JGAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 3352956 WIUCXNHWMAGZKT-OAQYLSRUSA-N 450.322 3.128 0 40 JGAB Cc1c(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 3449360 VAUNQGBQPXOXMZ-HSZRJFAPSA-N 454.530 3.464 0 40 JGAB O=C(COc1ncnc2sc(-c3ccccc3)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 3548235 CSKXNDKGWZUTHV-UHFFFAOYSA-N 494.598 3.270 0 40 JGAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 4410685 LIEWIHPFPNEBSI-RDGATRHJSA-N 475.545 3.388 0 40 JGAB CN(C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 5981456 PUCZGAOZQUZKNN-QGZVFWFLSA-N 464.012 3.476 0 40 JGAB CN(C)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6198531 WNFSBGOOEAODAF-UHFFFAOYSA-N 470.570 3.224 0 40 JGAB CCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8718672 OIUFEKLXSGSGGN-IAGOWNOFSA-N 480.656 3.007 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1OC 8831062 METZEIMJNXSYSS-UHFFFAOYSA-N 457.293 3.139 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994956 HVXRHNXJCYOAST-DEOSSOPVSA-N 484.597 3.330 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4cc(F)cc(F)c4)CC3=O)cc2)CC1 9095674 SEAVIWVZQGCEAD-INIZCTEOSA-N 477.533 3.377 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 9134221 GTROEMKBKCNALC-QHCPKHFHSA-N 496.608 3.185 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2cccc(C)c2)cn1 9157414 OXMHXVQFMOHWFX-QFIPXVFZSA-N 464.547 3.408 0 40 JGAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 9198867 HJNPXAAGVDNGHP-INIZCTEOSA-N 470.576 3.033 0 40 JGAB Cc1c(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 9223985 AKNTVRDWGFSVFQ-OBGWFSINSA-N 480.590 3.136 0 40 JGAB CCOc1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)ccc1OCC(=O)N1CCCCC1 9283459 XYKPKGSGTBPEOD-ICSRJNTNSA-N 460.571 3.328 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 9525843 MEOWHPRKQQOAIA-MRXNPFEDSA-N 458.898 3.360 0 40 JGAB CC(=O)c1cc(CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)oc1C 9536720 JWCHBLSCTJLGLF-UHFFFAOYSA-N 468.941 3.271 0 40 JGAB O=C(COc1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 9631941 ZNMBNSXCEJCTPO-UHFFFAOYSA-N 458.458 3.430 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9698529 QGNYJOFNKISTPK-HXUWFJFHSA-N 461.971 3.368 0 40 JGAB O=C(c1ccc(Br)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 9708482 PEEVHMOCPAJMQV-UHFFFAOYSA-N 471.398 3.164 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c(C)c1 9748767 IJMBWBGIKVXPJH-IBGZPJMESA-N 475.586 3.439 0 40 JGAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9789111 KSMLKYUORLJUFW-XMMPIXPASA-N 487.622 3.272 0 40 JGAB O=C(NCCCn1ccc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9865509 KAGXTTBCJXSLBF-UHFFFAOYSA-N 483.590 3.020 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Cc1ccccc1 9909736 CEVMAIGIAQMXBX-UHFFFAOYSA-N 466.559 3.316 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCn1c(C)nc2ccccc21 9969008 RDXPJMHVPXQJQF-UHFFFAOYSA-N 470.595 3.348 0 40 JGAB Cc1ccc(NC(SCC(=O)N2CCCCCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974268 NLODPNKUMATKGU-UHFFFAOYSA-N 458.584 3.113 0 40 JGAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCCCC2)on1)N1CCN(c2ccccc2)CC1 12482474 SUUXWXMBKROJAT-GOTSBHOMSA-N 465.642 3.168 0 40 JGAB biogenic,in-vitro CC(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 12507024 WCJZFBBFEMTUHQ-UHFFFAOYSA-N 497.602 3.118 0 40 JGAB CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 12891226 LQSGRURSAZWYKP-NWZJSZKRSA-N 494.592 3.406 0 40 JGAB biogenic O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12901237 MSURTZRIZRDFGD-UHFFFAOYSA-N 459.955 3.461 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cs1 12909753 WJFRRORKJFYREH-UHFFFAOYSA-N 465.940 3.486 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 12987009 FXRLJTAGNYULMU-HNNXBMFYSA-N 464.971 3.389 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)c1C 13038146 UPGAOTQUMJXEBQ-KRWDZBQOSA-N 495.557 3.387 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C(=O)OC)ccc21 13043611 PEPKXQUODAFEBZ-VHXPQNKSSA-N 487.603 3.425 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)cc1S(=O)(=O)N1CCCCC1 13100523 AFCYRTJWSUMZSO-UHFFFAOYSA-N 482.942 3.024 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508946 IJWRLNIAURSXGZ-RUZDIDTESA-N 475.524 3.416 0 40 JGAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n[nH]2)c1 13615665 JFTDLQAHHBPKSL-IYBDPMFKSA-N 470.551 3.141 0 40 JGAB CCS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccccc2Cl)Oc2ccccc21 13679659 IVBIUXJDMSLZPE-LJQANCHMSA-N 455.001 3.307 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 15198792 CDJMUYPJKKIIRU-QGZVFWFLSA-N 464.609 3.064 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)c(C)c1 16994059 LAVTUGGUBGMKNV-UHFFFAOYSA-N 470.570 3.487 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1OC 17889400 XXBLDHCAMPZZEJ-ZFFYZDHPSA-N 481.508 3.465 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1OC 20021693 IJYPDWIDDPOHHP-UHFFFAOYSA-N 476.595 3.318 0 40 JGAB O=C(O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1O 20152040 BUCQLESWCLRHJT-UHFFFAOYSA-N 476.679 3.475 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCn2cnc3ccccc3c2=O)c1 21843628 LBCZJFFRDDIFGX-UHFFFAOYSA-N 497.621 3.056 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(Cc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 22780108 LKRYYTAJHYQMJH-UHFFFAOYSA-N 490.029 3.328 0 40 JGAB COc1ccc(-c2nc(COC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)co2)cc1 22848106 GGZZCYZEPJXYDL-RUZDIDTESA-N 461.474 3.177 0 40 JGAB Cc1cccc2nc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cc(=O)n12 23873371 LZQPHVWDAVZBPJ-UHFFFAOYSA-N 480.569 3.025 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccccc2OC)cc1 26963165 OVDPPISIJTUKFX-UHFFFAOYSA-N 451.475 3.495 0 40 JGAB CC(C)c1csc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1 28778358 SOGUEBSAGNPUTC-UHFFFAOYSA-N 457.537 3.489 0 40 JGAB CCOC(=O)c1c(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)sc(-c2ccccc2)c1C 32717098 WCAVVXOSYMSWFG-UHFFFAOYSA-N 490.541 3.348 0 40 JGAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)N(c1nccs1)C1CCCCC1 32879889 MGTOBGHDRDDUIU-LSDHHAIUSA-N 483.587 3.247 0 40 JGAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(c2ccc(O)cc2)CC1 33029239 TTXFTTCVZPQYSZ-MHZLTWQESA-N 456.546 3.162 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(OC)c(OC)c3)n(C)c(=O)c1n2C 33287647 BVYRYLLPUHQBET-UHFFFAOYSA-N 468.535 3.182 0 40 JGAB COC(=O)c1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 33588762 FGAMBVLJMHNCNJ-SFHVURJKSA-N 463.471 3.498 0 40 JGAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(Cl)cc12 36585090 AYCQRZHVARUCQB-LJQANCHMSA-N 482.924 3.110 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)cc1C(F)(F)F 40160613 MTBNZOMVJWANME-UHFFFAOYSA-N 477.892 3.430 0 40 JGAB COc1ccc(C)cc1NCCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 58147733 TZRPQJOMLRDXMY-UHFFFAOYSA-N 467.591 3.492 0 40 JGAB O=C(c1n[nH]c2ccccc12)N1CCN(CC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)CC1 62606722 SQKSHTJSBQOZGU-FQEVSTJZSA-N 488.573 3.353 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N[C@H]2CCc3ccccc32)c1=O 67205655 RBBJXSYXRBYGCR-IBGZPJMESA-N 461.543 3.085 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287003 QGTIGLGTBVSHDK-XMMPIXPASA-N 496.633 3.410 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)c3cn(-c4ccc(-c5nc(C6CC6)no5)cn4)cn3)CC2)cc1 71768220 NYBVIVZXNYEYOR-UHFFFAOYSA-N 483.532 3.360 0 40 JGAB CN(CCN(C)C1CCCCC1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 71941827 ZIYHTNQZFKZMLX-UHFFFAOYSA-N 461.672 3.299 0 40 JGAB CN(CC(=O)Nc1cc2c(cc1Cl)OCCO2)C[C@H](c1cccs1)N1CCOCC1 83859037 CNEPZZOFVIGAMV-QGZVFWFLSA-N 451.976 3.117 0 40 JGAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCCc4cccnc4)cc32)n1 96156386 JYOJAKWWFXSSHF-QFIPXVFZSA-N 481.560 3.414 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1C(F)(F)F 139077794 GDDLARJGKVHZET-GFCCVEGCSA-N 483.830 3.034 0 40 JGAB COc1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 224398166 QYRMXURVCPHGSE-UHFFFAOYSA-N 476.595 3.006 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc(C)ccc3OC)S(C)(=O)=O)s2)cc1 224561207 DUDUZSPUJJZQCB-AWEZNQCLSA-N 476.580 3.324 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224600160 FYXRONQRSOGEKA-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccc(I)cc1 224722648 XBJGWKAGNZYXNJ-UHFFFAOYSA-N 476.380 3.454 0 40 JGAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225020690 XLXQAGNYSYPUTK-JOCHJYFZSA-N 497.617 3.087 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225473858 NGANCZXXZXVMLW-IBGZPJMESA-N 477.602 3.314 0 40 JGAB COc1cc(CN(C)C(=O)c2ccc(Cl)c(N(C)S(C)(=O)=O)c2)cc(OC)c1OC 225971324 MUZQOSMFJWVTHR-UHFFFAOYSA-N 456.948 3.034 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260733702 KPMLHHKDQBYSKO-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261037048 YCGUZJPVGOTQKD-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(I)cc1 408611335 VWOHOMSOOOBJIK-JTQLQIEISA-N 494.738 3.259 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2Cl)c(C)c1 408617806 JUCIAQZRBCEWCF-UHFFFAOYSA-N 466.003 3.210 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 408646907 RELFVRQIQQXDBL-UHFFFAOYSA-N 473.334 3.298 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(OC)c3)CC2=O)cc1 408652405 CMRUSUODCUIUFY-SFHVURJKSA-N 468.506 3.187 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)cc3C2=O)s1 408688861 RGLDAFDTCBTSIM-UHFFFAOYSA-N 470.894 3.404 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccccc2)cc1 409119174 RDFMAOJGZYXCKB-UHFFFAOYSA-N 487.603 3.225 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)cc1 409264491 KMLYDKDDMUKTRE-UHFFFAOYSA-N 453.948 3.250 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1ccnc1C 585272182 LUORGJXCSQAIGP-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2Cc1ccncc1 643577537 RTAMSZIAIBXXLZ-FTJBHMTQSA-N 486.620 3.487 0 40 JGAB COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCC3)c(=O)[nH]c2cc1OC 1373705 MQOCWKWZDXYZLS-UHFFFAOYSA-N 464.526 3.118 0 40 JGAB COC(=O)c1cc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)cc(C(=O)OC)c1 1772291 WRFSZAHYXIAHLI-UHFFFAOYSA-N 457.533 3.484 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccccc1Cl 1836801 ROUWEVYKYFWKNR-LUDQZLGDSA-N 468.962 3.078 0 40 JGAB C[C@@H]1CCc2c(sc3ncnc(OCC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)c23)C1 2643203 BNPIHVNYZCOBAN-CYBMUJFWSA-N 460.581 3.084 0 40 JGAB C[C@@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 3387383 GFWOMNYAQXQQDH-SECBINFHSA-N 485.349 3.318 0 40 JGAB Cc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 3443025 PLGWKRDUZWSULM-UHFFFAOYSA-N 451.552 3.219 0 40 JGAB CCCCn1c(CCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 6346930 GAYRHTPASMMTGR-UHFFFAOYSA-N 472.567 3.387 0 40 JGAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 6552168 LMOCPTHBKKTRHR-XMMPIXPASA-N 461.522 3.178 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994747 FYMDDOPVCGNMRM-UHFFFAOYSA-N 464.497 3.298 0 40 JGAB CCCN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2)[C@@H]1CCS(=O)(=O)C1 9056867 HTYHBBGKNQQOSO-QGZVFWFLSA-N 458.580 3.086 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCCCC1 9094978 TWRUGYBEBVTRRF-UHFFFAOYSA-N 456.611 3.393 0 40 JGAB Cc1ccccc1Nc1nnc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)s1 9130803 RHVVTJLIRCCLJW-HNNXBMFYSA-N 454.643 3.354 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9133898 HLNLRNXRKOYKRL-UHFFFAOYSA-N 450.973 3.062 0 40 JGAB O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc2c(c1)OCCO2 9226053 YANJHMJKERNFBV-UHFFFAOYSA-N 463.313 3.442 0 40 JGAB CCCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 9291188 SUYKICGEJPGQMO-UHFFFAOYSA-N 479.412 3.091 0 40 JGAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2nc(-c3ccccc3)no2)cc1 9304676 AUHFMKWIOWNTIK-QHCPKHFHSA-N 488.569 3.477 0 40 JGAB O=C(COC(=O)c1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1)NCC1CCCCC1 9425397 ACRJXDQDAUSBHL-UHFFFAOYSA-N 472.582 3.393 0 40 JGAB COc1ccc(C)cc1-n1nnnc1S[C@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O 9441513 VXZANCVXAUGTBX-IBGZPJMESA-N 455.515 3.432 0 40 JGAB Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c(=O)n(-c2ccccc2)n1C 9498222 JKHFUXSNQVMCAW-MHZLTWQESA-N 483.528 3.043 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCOc1ccc(Cl)cc1C 9509425 YOQNZHSTXKCGQA-UHFFFAOYSA-N 482.986 3.476 0 40 JGAB CC1(C)O[C@@H]2O[C@@H](C(=O)NCc3nc4ccccc4n3Cc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 9512733 AFLDIEBONGPEDQ-JRYGSTJPSA-N 493.560 3.097 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O)c1ccc2c(c1)OCCCO2 9584325 QPJCGNKDFTZCBY-DHLKQENFSA-N 487.503 3.407 0 40 JGAB COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)s2)cc1 9667466 KYIQZJYWIRMXHZ-KRWDZBQOSA-N 454.527 3.306 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1=O 9671818 NGIBWRPLZUAKMZ-GOSISDBHSA-N 462.506 3.033 0 40 JGAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccccc2)cc1 9798911 LWJSLOITQJFKOD-SHQCIBLASA-N 455.514 3.294 0 40 JGAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccsc1)OC2)C1=CN2CCS(=O)(=O)N=C2C=C1 9812918 XZIRIOVKPUJSPV-OAQYLSRUSA-N 476.507 3.036 0 40 JGAB COc1ccc(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973998 ZDXSUGUTHSJUPO-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cs1 9985038 ZIUZXRCSCWPBKH-UHFFFAOYSA-N 479.967 3.291 0 40 JGAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1 10042462 QJVQNLSOKLFDKR-UHFFFAOYSA-N 481.526 3.227 0 40 JGAB COc1ccccc1[C@H]1c2c(-c3ccc(Br)cc3)nnc(O)c2Nc2nnnn21 10232746 PNARGYSLOLWSOF-KRWDZBQOSA-N 452.272 3.302 0 40 JGAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C1CCCCC1 11020220 CQAURJWUZWKGHK-ZDUSSCGKSA-N 477.587 3.412 0 40 JGAB COC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1 11991224 FXZIKQAHBQNUJU-AWEZNQCLSA-N 454.552 3.429 0 40 JGAB COc1cccc(CN2CCCN(CC(=O)Nc3cc(C)c(Cl)cc3OC)S2(=O)=O)c1 12415920 GRCILHMRSJDDHU-UHFFFAOYSA-N 467.975 3.057 0 40 JGAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccc(S(=O)(=O)C(F)F)cc1 12553306 BKDGFPVJXYOXFS-UHFFFAOYSA-N 468.791 3.328 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)cc2)C1 12556635 KCPWGAUHSVZJBV-QGZVFWFLSA-N 466.563 3.324 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Cc3csc(N4CCCC4=O)n3)c2)cc1 12585359 IEZZBBAXBBIXNV-UHFFFAOYSA-N 486.575 3.261 0 40 JGAB O=C(c1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12791144 ZNRGXVVOEXNBCJ-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)NCc1ccc2c(c1)OCO2 12880390 WMUKYFRKIMZYOS-HIFRSBDPSA-N 478.423 3.035 0 40 JGAB O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br 13072103 QYOOIMLCPNECOB-CQSZACIVSA-N 457.321 3.298 0 40 JGAB CC(=O)N[C@@H](Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1 13084727 BHRMGSPWEZXQFQ-QFIPXVFZSA-N 456.974 3.380 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)cc1 13095625 ODDCPTOJRARBMJ-UHFFFAOYSA-N 486.512 3.298 0 40 JGAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)cccc1C 13130504 LFQGDTRKNQELMR-UHFFFAOYSA-N 466.607 3.468 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(F)cc2)cc1 13858167 WBVRZZLUWVHCKV-UHFFFAOYSA-N 482.537 3.159 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC(c2nc3ccccc3s2)CC1 14113294 QTCLMHYDBXEKAG-UHFFFAOYSA-N 491.660 3.327 0 40 JGAB O=S(=O)(c1cccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1)N1CCOCC1 14198187 MYFKBMLMMOWKFY-UHFFFAOYSA-N 486.615 3.099 0 40 JGAB COc1cccc2c(C)nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[nH]3)nc12 14608243 OVQZFDJNBVIZIA-UHFFFAOYSA-N 473.522 3.042 0 40 JGAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)/C=C/c3ccc4c(c3)OCO4)co2)s1 16047793 WCURLOULQYIJCL-GQCTYLIASA-N 487.515 3.480 0 40 JGAB CCOC(=O)c1oc2ccccc2c1CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 16663366 MVTSENFLZJLYBU-DEOSSOPVSA-N 450.447 3.348 0 40 JGAB Cc1cccc(C)c1OCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 16741978 LDWUASPAFDTHMW-PBHICJAKSA-N 490.647 3.424 0 40 JGAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12 17638370 ATATYKNSCNQLTN-MRXNPFEDSA-N 456.593 3.266 0 40 JGAB CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 18831288 RGJQGZDDGXLSMB-UHFFFAOYSA-N 472.032 3.151 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1c(C)nn(-c3ccccc3)c1C)n2CCC 19195719 VEGUZEMSYBWAPO-UHFFFAOYSA-N 492.580 3.185 0 40 JGAB NC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3cc4c(cc23)OCCO4)CC1 20381610 RCEGNGANQYMDRV-UHFFFAOYSA-N 487.965 3.194 0 40 JGAB O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccccc3)n12 21131326 XBSOPCVRFHOWLT-UHFFFAOYSA-N 460.559 3.470 0 40 JGAB O=C(CN1CCN(Cc2cccs2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 22919702 ZRZMWLSBLUAFKZ-UHFFFAOYSA-N 450.490 3.104 0 40 JGAB COc1ccc([C@H](CNCc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)N2CCCCC2)cc1 22921930 ORVZJRGKYUUQQX-QPPBQGQZSA-N 460.644 3.185 0 40 JGAB S=c1n(C[C@H]2CCCO2)nnn1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22935013 UANLFYAWRPEMFQ-JOCHJYFZSA-N 450.612 3.353 0 40 JGAB Cc1cccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 23080044 WSXSQMQPIHSGGH-UHFFFAOYSA-N 488.606 3.242 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1CC(=O)NC[C@@H]1CCCO1)CSC2 23139104 AVCDARUPKAOJIU-INIZCTEOSA-N 479.002 3.375 0 40 JGAB COc1ccc(CN2CCN(c3nc(CN4CCOCC4)nc4sc(C)c(C)c34)CC2)cc1OC 23296200 LIWPXOVTWHIZII-UHFFFAOYSA-N 497.665 3.480 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 25901790 QGRLBVWZCYOCBQ-SFHVURJKSA-N 475.542 3.464 0 40 JGAB COC(=O)c1c(SCC(=O)NCCC(c2ccccc2)c2ccccc2)nc(=O)[nH]c1C 32747398 HJTKFKNWUPRLIM-UHFFFAOYSA-N 451.548 3.295 0 40 JGAB NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccccc4F)n3)ccn2)CC1 35424677 QUNXPXPMMGDKEA-FQEVSTJZSA-N 450.518 3.310 0 40 JGAB biogenic,in-vitro CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cnn(-c2ccc(F)cc2)c1C 40069720 MFLXRYRSGDLKSJ-UHFFFAOYSA-N 465.485 3.236 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3nccs3)n2)c1 41104887 HYBLTBHHCBCZHX-OAHLLOKOSA-N 483.575 3.484 0 40 JGAB COC(=O)N(CC(C)C)C(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 46086918 JWKFXSQWBVBHIS-SFHVURJKSA-N 453.967 3.242 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 57286353 SVRJAZZSCSEHIR-UHFFFAOYSA-N 466.513 3.406 0 40 JGAB COC(=O)CCN(Cc1ccccc1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 57985499 JZGFRGZMHLIIRS-UHFFFAOYSA-N 471.604 3.298 0 40 JGAB C[C@@H](OC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncccn2)CC1 70017356 HAKVPNZUTJXIHR-HXUWFJFHSA-N 472.545 3.387 0 40 JGAB CCS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(Br)cc1 96521081 CBEFZUDORSVALO-VHSXEESVSA-N 497.974 3.401 0 40 JGAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CC1 100775128 HVAOJBHJPLHDQB-ZSYWTGECSA-N 469.623 3.074 0 40 JGAB CSCC[C@@H](C(=O)OCc1cc(=O)oc2cc(C)ccc12)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101795032 SNZNUHOJPHZRGJ-OTWHNJEPSA-N 457.548 3.442 0 40 JGAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 102129163 MPARDCFCEWMOFB-YUELXQCFSA-N 489.500 3.300 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCCC1 222777646 OBBLYLWVFKEPHL-UHFFFAOYSA-N 456.615 3.474 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)s1)c1ccccc1Cl 223530012 NCAJSNWACAJJKE-UHFFFAOYSA-N 491.982 3.049 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 223797034 OZUGXYOLAWKVBW-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 224405080 MJUFBRFHWVHMFJ-UHFFFAOYSA-N 492.026 3.355 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225502928 PSACPHMEGUUCEW-FQEVSTJZSA-N 489.638 3.102 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225561192 VEVBILQBZRQTKY-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB 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JGAB COc1cc(CN(C)C(=O)CNC(=O)c2cccc(Br)c2)ccc1OC(F)F 17958195 XGMSMBJEANEBIQ-UHFFFAOYSA-N 457.271 3.448 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1 19351816 FYQWMDHRASEKMP-UHFFFAOYSA-N 460.581 3.050 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1OC 20017891 NCKVCTMILHFKAH-NRFANRHFSA-N 458.580 3.298 0 40 JGAB CC[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1 20044473 HXIGIQGUUJUAGX-KRWDZBQOSA-N 472.348 3.325 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c(OC)c1 20237064 KZMWQRVUKFEDEY-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB CCOc1ccc(-c2noc(Cn3cnc4c(cnn4-c4ccc(OC)cc4)c3=O)n2)cc1OC 21364066 KRPNQCGTUOLUPB-UHFFFAOYSA-N 474.477 3.096 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1C 21884468 MMQVVDHVZUPMEV-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1 22535370 DDSDHWTUOGCHSO-UHFFFAOYSA-N 462.543 3.491 0 40 JGAB CS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)c1 22997295 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493.497 3.284 0 40 JGAB O=C(C[C@@H](CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O)Nc1ccccc1 71285341 LZQGZZMFYXHDIZ-INIZCTEOSA-N 450.461 3.342 0 40 JGAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 89851157 JMFFWRPXLVJGND-UHFFFAOYSA-N 464.543 3.272 0 40 JGAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc1)n2C 100853524 YLNLWJWRWJRLLW-YGGVXJTNSA-N 459.593 3.087 0 40 JGAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3ccco3)[C@@H]2C1=O 107176442 IFSXNBBABVUPIP-WBADGQHESA-N 468.465 3.465 0 40 JGAB CCc1nn([C@H](O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 113333586 KJDNAPBNOFEPDX-XMMPIXPASA-N 486.016 3.043 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222504782 LFRDEIFRHOJSQS-QGZVFWFLSA-N 480.030 3.393 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 223083790 ZXZFOKNJYBAHJJ-QGZVFWFLSA-N 474.579 3.001 0 40 JGAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 223886927 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0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc(Cl)cc2)c1 3509439 UXPZDUAQKHXKPJ-UHFFFAOYSA-N 450.944 3.230 0 40 JGAB Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccccc2F)n(C)c1=O 8720127 XVZNIJPWULNTQJ-UHFFFAOYSA-N 475.568 3.076 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CNC(=O)c2ccccc2)cc1 8774386 YRMROVDOYAKCSP-XMMPIXPASA-N 471.513 3.346 0 40 JGAB aggregator COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 8861174 UBIXOODTDXEWFU-UHFFFAOYSA-N 482.986 3.470 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)Nc1ccc(N2CCOCC2)cc1 9056170 UFKYWUWUYXAZRF-UHFFFAOYSA-N 490.651 3.214 0 40 JGAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NC[C@@H]2CCCO2)cc1 9236523 IJEUFJKGGSQKPC-UFYCRDLUSA-N 451.552 3.008 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1 9255363 SACQRBHNPLSABF-UHFFFAOYSA-N 458.536 3.090 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)cc2)CC1 9379153 WWFUHABJUAHJJY-NDEPHWFRSA-N 485.588 3.387 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 9469198 FZDDEYKXQIGGIG-OAHLLOKOSA-N 450.495 3.127 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2Cl)c1 9664560 MJRYFKRQEJHNIS-UHFFFAOYSA-N 453.767 3.154 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1 9671105 WJGLTMWABRPGPW-JOCHJYFZSA-N 481.618 3.386 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2C)CC3)c(C)c1 9708506 AGMAHDKFNKRYAA-UHFFFAOYSA-N 496.626 3.261 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(OC)c(C)c1C 9761731 ZNPQJFYFXMUENR-UHFFFAOYSA-N 490.509 3.250 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(S(=O)(=O)N2CCCC2)c1 9865959 BHLCNYOMPBXZLZ-UHFFFAOYSA-N 472.592 3.170 0 40 JGAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 12361830 ZUCVVHWOYULYCE-HSZRJFAPSA-N 488.562 3.325 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12553792 CNIKMUCJZIMFTN-GOSISDBHSA-N 490.887 3.032 0 40 JGAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2cccc(C)c2C)CC1 12649355 WFJIZAJACJIFNZ-QFIPXVFZSA-N 455.624 3.269 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12691917 HDLNHDIVNUPGJP-GOSISDBHSA-N 471.604 3.337 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)s1 12698424 GAYQVSMZEMVKPJ-UHFFFAOYSA-N 453.557 3.217 0 40 JGAB CN(C(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12749365 AUBBZSCYJOMVEO-LHSJRXKWSA-N 498.026 3.214 0 40 JGAB CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c2C1 12772368 OYOJYXUDKOBVCA-UHFFFAOYSA-N 498.580 3.025 0 40 JGAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 12819801 BEYLCKGYIKNUNT-VWLOTQADSA-N 499.556 3.219 0 40 JGAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 13040814 OEOSUXJKRSZITL-HSZRJFAPSA-N 456.949 3.352 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)c(=O)n2Cc1ccccc1 13069944 WEFVLLVZTUHAGJ-DYXWJJEUSA-N 465.598 3.005 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 13117558 AHIBYHRRDOLWPK-UHFFFAOYSA-N 492.439 3.416 0 40 JGAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)C(C)C 13294975 BOLAAVGLTIMMAV-NRFANRHFSA-N 459.568 3.018 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502756 NZJAGFDCSQRYTD-NRFANRHFSA-N 477.652 3.283 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502782 FVYGWFMQZRWSAH-NRFANRHFSA-N 489.619 3.133 0 40 JGAB COc1ccc2c(CCNC(=O)[C@@H]3CCCN(c4nc(Cl)nc5[nH]cnc45)C3)c[nH]c2c1 13553129 LUJYONXRXAPVOH-CQSZACIVSA-N 453.934 3.072 0 40 JGAB CN(c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1)S(=O)(=O)c1ccccc1 14120109 WJYZFKRPGDXUGT-UHFFFAOYSA-N 485.587 3.178 0 40 JGAB COc1cc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc(OC)c1OC 14234847 AASKHHHZHBRTGS-UHFFFAOYSA-N 453.421 3.357 0 40 JGAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)Cc1ccccc1N1CCCCC1 15103837 RHRKCGXWBWYYLC-LJQANCHMSA-N 458.628 3.386 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OCC 17319674 FTPDNNABFHMAJJ-UHFFFAOYSA-N 468.597 3.459 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 18244833 VCQGAKZKCHXGJY-ZQMYSKGWSA-N 474.513 3.499 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)cc2c1 19823040 AECBALHYGSFHPY-UHFFFAOYSA-N 456.656 3.432 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1csc(NCc2ccccc2)n1 21466787 SBPMQRNEIRFAOW-IBGZPJMESA-N 485.587 3.132 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 22516583 MZVLCBPIQZLNCU-UHFFFAOYSA-N 466.607 3.163 0 40 JGAB O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 22809262 HOAUYOVQGRKCAD-UHFFFAOYSA-N 497.086 3.332 0 40 JGAB CCOC(=O)C1CCN([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(CC)nn3c2O)CC1 22853565 OQGDUUJSVRFXPB-LJQANCHMSA-N 474.583 3.441 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)C2)cc1 23020906 DSAUHRVALCCBQK-LJQANCHMSA-N 497.573 3.258 0 40 JGAB COc1ccc(NC(=O)NC(=O)COC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 23080835 GDVHOCXHFKKPKK-UHFFFAOYSA-N 451.483 3.403 0 40 JGAB O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)N1CCN(c2ccccc2)CC1 23139794 XACSTNAIUIRIPW-UHFFFAOYSA-N 498.653 3.445 0 40 JGAB Nc1nc(CN2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)nc2ccccc12 25844918 MNOXKXGUXUPQJC-UHFFFAOYSA-N 478.503 3.422 0 40 JGAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)cc2)CC1 32125330 CTIZVXWRFCHMDJ-UHFFFAOYSA-N 487.434 3.202 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)cc2)CC1 48344481 BJGTVINIUYDPHJ-UHFFFAOYSA-N 497.621 3.068 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 57503662 UBUGFXJMGAJRLV-UHFFFAOYSA-N 468.473 3.363 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C[C@@H]3CCCO3)cc12 57607573 ZIRSUGNNHRBDOP-QFIPXVFZSA-N 458.566 3.361 0 40 JGAB CCOC(=O)c1ccc(N2CCCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)nc1 58023837 QQORNNCNJCEBSZ-UHFFFAOYSA-N 458.367 3.466 0 40 JGAB COc1ccc2nc(NC(=O)Cn3nc(-c4ccc(OC)c(OC)c4)ccc3=O)sc2c1 61720808 DAUCHXMTOKPBRS-UHFFFAOYSA-N 452.492 3.185 0 40 JGAB Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(Cc3ccco3)c(=O)c2[nH]1 67236466 SKGSKKRHEKNLRJ-UHFFFAOYSA-N 481.553 3.254 0 40 JGAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 67262414 CHOHDNLEZHPGMM-UHFFFAOYSA-N 463.488 3.180 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 89845623 UPIPBMQQWYEKJJ-RUZDIDTESA-N 479.577 3.290 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 96311038 GMJGLIALUPBQBQ-FQEVSTJZSA-N 491.661 3.454 0 40 JGAB Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100809039 NKEJOXFMFFHAFJ-VACTTWQNSA-N 469.537 3.385 0 40 JGAB CC/C(Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 101081697 LAMLHWXDABVOMQ-VHEBQXMUSA-N 479.924 3.497 0 40 JGAB C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4CCN(C(=O)Oc5ccccc5)CC4)cc1c32 101429449 JKCXKPLSKMTMRX-KRWDZBQOSA-N 490.560 3.049 0 40 JGAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc1)N1CCOCC1 214361209 UMSGBROZAPCBAW-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222472728 NBZZXNVQGWWOLY-HSZRJFAPSA-N 473.639 3.401 0 40 JGAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)c1 222695314 LBCJOHLRGJGEHJ-UHFFFAOYSA-N 467.547 3.150 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(F)cc2)cc1 223500477 ZCYDNZLLNRUFNZ-UHFFFAOYSA-N 468.557 3.242 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223799425 DXKQKAPIODBKHZ-SFHVURJKSA-N 491.629 3.443 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225180647 XTIPHWQCQDXOHX-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1 257294345 QTRUSHNZVWUJCW-HSZRJFAPSA-N 462.525 3.128 0 40 JGAB COc1cc(C(=O)N2CCN([C@@H](CCC(=O)O)c3ccc(F)cc3)CC2)cc(OC)c1OC 408603232 BPYNQEKYYPBIQT-IBGZPJMESA-N 460.502 3.215 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659039 LSPAAYHMPPTNDZ-ZFNAHCARSA-N 497.773 3.312 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)c1 408688701 WXJLNSGNOSTERK-LJQANCHMSA-N 476.533 3.498 0 40 JGAB NC(=O)c1ccc(Oc2ccc(C(=O)NC[C@H](Cc3ccccc3Cl)C(N)=O)cc2)cc1 593972793 NJVXNCSEMDDEIE-SFHVURJKSA-N 451.910 3.305 0 40 JGAB CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1 956005 CFTQJXHRGPMMES-MOSHPQCFSA-N 451.504 3.088 0 40 JGAB CC[C@H](C(=O)Nc1ccc(OC)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1418833 GDMHEKNWVXRDDZ-JOCHJYFZSA-N 458.522 3.281 0 40 JGAB Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(F)c32)c(=O)n(-c2ccccc2)n1C 2286798 GAZZUUNPZBSNRV-UHFFFAOYSA-N 480.471 3.365 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 2624174 IIGQPRBHDOGFPE-UHFFFAOYSA-N 463.465 3.277 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cn2cc(Br)cn2)o1 2760256 APQYGCPRHOJNFQ-UHFFFAOYSA-N 479.356 3.324 0 40 JGAB Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCCCC1 3264306 ZKDLMDYNQGMFEO-UHFFFAOYSA-N 468.579 3.220 0 40 JGAB C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(F)cc1 3373117 RYOXESWTHIRSHV-AWEZNQCLSA-N 450.422 3.249 0 40 JGAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)NC2=O)CCCCC1 4078327 ZMFMIHGPPIYDSN-IBGZPJMESA-N 466.538 3.165 0 40 JGAB CCCCNC(=O)c1ccc(C(=O)c2ccc(C(=O)NCCCC)c(C(=O)O)c2)cc1C(=O)O 5328473 GLZBINZJXCRKIU-UHFFFAOYSA-N 468.506 3.374 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc2c1 6135362 AXQVXNRGYJIASA-HYBUGGRVSA-N 456.550 3.408 0 40 JGAB CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6821917 NQZHDHMGIMPRHY-UHFFFAOYSA-N 450.518 3.134 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8824265 JGGJCFYIOLLTPC-UHFFFAOYSA-N 469.563 3.266 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(CS(C)(=O)=O)c1 8825989 OFIRCBNEWXSZNK-UHFFFAOYSA-N 453.358 3.013 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H](C)CCc1ccccc1)c(=O)n2Cc1ccccc1 8898790 FAVMWSHCMMIUSO-OAQYLSRUSA-N 487.604 3.202 0 40 JGAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1C 9199723 SSJQBBRQJBRNRG-KRWDZBQOSA-N 484.603 3.478 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)CCc2ccsc2)c(=O)[nH]c(=O)n1Cc1ccccc1 9223104 XWIBTMGAJFGPMT-UHFFFAOYSA-N 460.559 3.395 0 40 JGAB O=C(CN1C(=O)CN(C(=O)c2cccs2)c2ccccc21)Nc1ccc(N2CCOCC2)cc1 9235389 KGDQOFDNMLYRQO-UHFFFAOYSA-N 476.558 3.217 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)O 9260547 PKCSZOCBBIAJHD-VIZOYTHASA-N 479.258 3.153 0 40 JGAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccccc2)cn3C2CC2)CC1 9377263 MRKHXYLSKCGFDD-UHFFFAOYSA-N 462.525 3.074 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1 9519300 PLIVQPWCABNVKI-GOSISDBHSA-N 489.576 3.335 0 40 JGAB COc1ccc(CCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 9550329 FOWFLZHBNMUFDL-UHFFFAOYSA-N 493.535 3.464 0 40 JGAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Cl)s1 9635194 MJZDXPWOSSZZSW-UHFFFAOYSA-N 454.957 3.427 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 9642299 GQYMUMPTEGAASY-SFHVURJKSA-N 479.533 3.044 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 9743835 QQTGVYWUGPELQK-SFHVURJKSA-N 467.950 3.167 0 40 JGAB CS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3I)cc2)nn1 9787010 UWCDEGLGSXZNGJ-UHFFFAOYSA-N 479.299 3.404 0 40 JGAB CCCn1c2ccccc2c2nnc(SCC(=O)N[C@H](Cc3ccccc3)C(=O)OC)nc21 9805905 NMFGCUCSRNKGLN-GOSISDBHSA-N 463.563 3.382 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)C56CC7CC(CC(C7)C5)C6)CC4)ncnc32)c1 9850636 MOHOTTIIKXGZHJ-UHFFFAOYSA-N 473.581 3.084 0 40 JGAB O=C(CNC(=O)c1ccccc1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10042014 DLSUZNBKAHAIOL-XMMPIXPASA-N 464.905 3.353 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Cl)ccc21 10335674 BTGGAGKFPQSGDX-JOCHJYFZSA-N 472.954 3.441 0 40 JGAB COc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)cc(=O)oc2c1 10602887 AAIONYXOVWIZNE-UHFFFAOYSA-N 469.471 3.230 0 40 JGAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1OC 11174390 WEJGVUYCLFWCBZ-AWEZNQCLSA-N 486.521 3.451 0 40 JGAB CCCCn1c(SCC(=O)NCCc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 11414939 SNNJBKHKGKFLTN-UHFFFAOYSA-N 453.564 3.419 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1 12311883 GDXICLOZNUHUJI-UHFFFAOYSA-N 456.467 3.114 0 40 JGAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F 12528950 FPPOIHRIEBVYHP-QGZVFWFLSA-N 482.505 3.087 0 40 JGAB COCCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)c(Br)c2)c1 12604577 JPCUVXRFEUCCMU-UHFFFAOYSA-N 457.346 3.025 0 40 JGAB O=C(O)c1sccc1S(=O)(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 12605856 DXYCNMBLGZFEFS-UHFFFAOYSA-N 451.551 3.207 0 40 JGAB CCOC(=O)C1=C(COC(=O)CSc2cnc3ccccc3n2)NC(=O)N[C@H]1c1ccc(C)o1 12741890 XLOBXIHKDRWSBH-NRFANRHFSA-N 482.518 3.038 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc(C(=O)NC)c1C 12795398 QNTPOGGXZOKGNA-INIZCTEOSA-N 485.562 3.242 0 40 JGAB CCCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)cc1 13039365 GPUCWTCRWIRFDZ-PKTZIBPZSA-N 478.549 3.417 0 40 JGAB CCOC(=O)c1c(NC(=O)Cn2nnc(-c3cccc(OC)c3)n2)sc2c1CC[C@H](C)C2 13137841 QZRGIOHUMWONHB-ZDUSSCGKSA-N 455.540 3.350 0 40 JGAB COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCCC1 13148992 LIXUPMHSFZHSIM-UHFFFAOYSA-N 458.565 3.174 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 13567072 FEINPBRRRYCUTH-UHFFFAOYSA-N 458.458 3.052 0 40 JGAB COc1cc([C@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc(OC)c1O 13567416 ZFHIGFUCWMRIIN-CQSZACIVSA-N 457.483 3.398 0 40 JGAB COc1cccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)c1 13649842 FGIPFQIMJPTVRO-UHFFFAOYSA-N 459.612 3.129 0 40 JGAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14107305 MLBNOKJAHNAIFC-HNNXBMFYSA-N 455.349 3.305 0 40 JGAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1 14155672 VAZINLXHRFJSIL-UHFFFAOYSA-N 489.575 3.428 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1 17189749 UYPPTKDFDUWVGD-UHFFFAOYSA-N 470.407 3.144 0 40 JGAB COc1ccc([C@H]2NC3=NCN(Cc4cccnc4)CN3c3nc4ccccc4n32)c(OC)c1 19960378 BSTRBRSVSJTQMD-QHCPKHFHSA-N 455.522 3.192 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 20039911 KHRBGXSSWNSKMP-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 21848913 LLQVBJBSMVYENA-UHFFFAOYSA-N 497.802 3.258 0 40 JGAB COc1ccc(-c2c(C)c3ccc4c(c3oc2=O)CN(CCN2CCOCC2)CO4)cc1OC 22935525 YMMPEWQHTKUWJW-UHFFFAOYSA-N 466.534 3.270 0 40 JGAB biogenic COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2n[n+](C)cs2)cc1OC 23103977 MOEWSROPAOGQGJ-GOSISDBHSA-N 470.914 3.494 0 40 JGAB Cc1ccnc2nc(C(=O)OCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)nn12 23515950 UAAAJPRJQIXCSX-CQSZACIVSA-N 452.521 3.090 0 40 JGAB O=C(OCc1cc(=O)oc2cc(O)ccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23574825 PJBMMYAWOSAOQV-CQSZACIVSA-N 477.922 3.296 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)O)c3c(C)[nH]c4ccccc34)CC2)cc1 32096363 IBDJSUMBGNTHQU-QFIPXVFZSA-N 457.552 3.007 0 40 JGAB O=C(CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C1=O)Nc1ccc(Cl)cc1 32598018 SBGLIQTXHWBQOE-MYDSHOOGSA-N 487.990 3.227 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)ncc2S1(=O)=O 33039621 AKQNMYXKEHYRAW-UHFFFAOYSA-N 470.532 3.132 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)NCCCc3ccccc3)n(C)c(=O)c1n2C 33287705 FBUCQUHVQPDLTR-UHFFFAOYSA-N 450.564 3.275 0 40 JGAB O=C(NCCCc1ccccc1)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301051 NRWJYJVOPDDKCT-UHFFFAOYSA-N 470.639 3.222 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(C)cc1)S(C)(=O)=O 37021549 SXNOIBHREBHDDI-DENIHFKCSA-N 473.595 3.087 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccc(Cn3nc(C)cc3C)c2)cc1 40139338 WJRMISICZGSBEY-UHFFFAOYSA-N 490.651 3.057 0 40 JGAB Cc1ccc(NC(=O)CN2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 40149638 BVKJGENTVPRKLL-TZIWHRDSSA-N 458.603 3.161 0 40 JGAB COc1ccc(CC(=O)N2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1OC 40150297 VPIMEWKPHFKJKL-UXHICEINSA-N 489.613 3.001 0 40 JGAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 40389052 KDWFSUSOMUFITL-FZMZJTMJSA-N 465.432 3.112 0 40 JGAB COCCCNC(=O)CCNC(=O)c1nc(SCc2ccc(Cl)cc2)ncc1Cl 41155489 AOQBYORVUZLJDT-UHFFFAOYSA-N 457.383 3.348 0 40 JGAB Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12 43202545 SFILVHFYISPBOI-IEBWSBKVSA-N 471.537 3.412 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 48324870 VYBBGBNPTHNXRW-UHFFFAOYSA-N 466.607 3.310 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NC3CCCC3)n(Cc3cccc(OC)c3)c(=O)c21 65321354 GECOURTUECNISQ-UHFFFAOYSA-N 455.584 3.129 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(=O)OC)c2=O)cc1 67673564 BCRRUCMWXQYBCK-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB COc1ccc(NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)cc1OCc1ccncc1 69950340 XHOKFCHBGQTHSB-RUZDIDTESA-N 486.528 3.083 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(c2cccc(Cl)c2)CC1 72329669 ZHUHEWQZCBRYAD-UHFFFAOYSA-N 478.940 3.065 0 40 JGAB O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 89830442 ORHIDZGKAXDZPJ-UHFFFAOYSA-N 457.596 3.269 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 95350638 MIILPHDTWNHRRV-HHHXNRCGSA-N 472.545 3.111 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)ccc2C)c1 96319091 POWQSOHADLUEKY-SFTDATJTSA-N 481.574 3.384 0 40 JGAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102707978 RMGGVRKIYNZARK-YPAWHYETSA-N 460.442 3.150 0 40 JGAB COCCCn1c(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 108875227 PGGFLRNRTDTATD-YLAKUSLOSA-N 487.622 3.253 0 40 JGAB COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc(OC)c1OC 215671076 YQNQHBIFCTVXKR-BKUYFWCQSA-N 461.518 3.382 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 223528499 UAIHTTCWGLIXKA-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB COC(=O)c1c(NC(=O)c2ccc(I)cc2)sc2c1CCN(C)C2 408577120 WPICKPFWPSXDOE-UHFFFAOYSA-N 456.305 3.380 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408638797 DOJLYMPZSZWQMT-NVYVXJCQSA-N 458.514 3.176 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1Cl 409356705 NOMYOZFSANNIHK-UHFFFAOYSA-N 465.959 3.346 0 40 JGAB Cc1ccc(CNC(=O)CSC(Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375547 MJYBJCYIDVBRBN-UHFFFAOYSA-N 466.563 3.027 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1Cl 409391899 PCSRZHHMZRNUKF-KRWDZBQOSA-N 496.004 3.237 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCn1ccnc1C 585270252 AUEDDJNWAPCCHO-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCC2)cc1 918296 LGTZRKWLJYWFCY-UHFFFAOYSA-N 470.547 3.457 0 40 JGAB Cc1ccc(NC(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)CC2)cc1 1324844 OXFNNMYYIAZLGV-UHFFFAOYSA-N 461.501 3.422 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NC[C@H]1CCCO1 2496929 ONYDMMLXODRSLU-CQSZACIVSA-N 482.425 3.031 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)sc2c1CC[C@H](C)C2 2629339 PDSOUSKBRFQGFT-ZDUSSCGKSA-N 468.572 3.448 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)sc(C)c1C 3358785 LMFGJEAYYYBOPC-UHFFFAOYSA-N 471.535 3.375 0 40 JGAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1 4791664 LHDFHQGGZJPEFD-UHFFFAOYSA-N 450.720 3.202 0 40 JGAB CS(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(I)cc1C(=O)O 6142870 SMLLTFDQCFZHMS-UHFFFAOYSA-N 484.275 3.048 0 40 JGAB COc1cc([C@@H](c2cc3c(cc2OC(C)=O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC(C)=O 8652484 ANKZZKZFEYSPNO-DEOSSOPVSA-N 486.473 3.209 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl 8693977 WLKRXZPXLZNFIR-XYJFISCASA-N 462.930 3.196 0 40 JGAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8747097 WUUKRXQORMRWLO-UHFFFAOYSA-N 453.461 3.190 0 40 JGAB CCCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](CSC)C(=O)O)c12)OC(C)(C)CC3 8877370 DBRQRYIPQWOCIF-HNNXBMFYSA-N 463.552 3.160 0 40 JGAB biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1 8918535 IOWQGRRXZHHWQO-OZXSUGGESA-N 469.545 3.148 0 40 JGAB biogenic COC(=O)c1sc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 8927714 VOVHVYSHHUGXFC-QGZVFWFLSA-N 474.560 3.488 0 40 JGAB O=C1O[C@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(I)c2)c2ccccc21 9033975 PGOINCIAFLXVEF-YJBOKZPZSA-N 462.243 3.090 0 40 JGAB biogenic COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)cc(=O)oc2c1C 9034125 MRJKKKVZPGMNAA-NRFANRHFSA-N 460.486 3.396 0 40 JGAB biogenic CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccc(Br)cc12 9075811 HKFPEJUEKNGQPK-QFIPXVFZSA-N 493.354 3.408 0 40 JGAB CCOc1ccc2nc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)[nH]c2c1 9219756 HWFFCHVIYDPCPN-QGZVFWFLSA-N 459.593 3.270 0 40 JGAB CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9302395 OTMLQJJYAYBEDY-UHFFFAOYSA-N 468.970 3.453 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(c3ccc(F)c(Cl)c3)C2=O)cc1OC 9318615 RQCAMWDSJQDHJW-SFHVURJKSA-N 475.782 3.446 0 40 JGAB CCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccc(OC)cc2)C1=O 9464198 BESTZIPEFUTDMO-HSZRJFAPSA-N 484.512 3.337 0 40 JGAB CCCNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c2ccccc2O1 9469695 QJADMDDJMTXRGH-HSZRJFAPSA-N 464.566 3.091 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9514907 UZXLIXHLQHLORU-LICLKQGHSA-N 485.631 3.488 0 40 JGAB Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 9519007 ZTUAOVSWTRUPGA-UHFFFAOYSA-N 484.329 3.388 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)C[C@H](C)O1 9562479 OBUZXWJZNULPNP-HOTGVXAUSA-N 456.520 3.006 0 40 JGAB CCn1c(COC(=O)COc2cccc3c2OC(C)(C)C3)nc2cc(S(=O)(=O)N(C)C)ccc21 9633858 MWOHGHLBSOGTJD-UHFFFAOYSA-N 487.578 3.142 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 9637400 GQXFWIPCSDLDBM-UHFFFAOYSA-N 461.628 3.034 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCc2ccccc2F)c1 9711883 CJFHGYXBICDRRX-UHFFFAOYSA-N 463.575 3.264 0 40 JGAB COc1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1S(=O)(=O)N(C)C 9820010 FEOHUNFZYAIKTA-UHFFFAOYSA-N 493.470 3.433 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5ccccc5)cc4)CC3)C2=O)cc1 9846527 IYYGCJNNZKXOOE-RUZDIDTESA-N 469.541 3.380 0 40 JGAB CN(C)c1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973060 YXKCYMVYDOAVDC-VXKWHMMOSA-N 476.485 3.227 0 40 JGAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1Cl 10217192 PBEGYWHIBHUBQN-UHFFFAOYSA-N 478.332 3.329 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 10296124 DVSUIDKIQZMQRB-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1 11866630 WHMQNOYNHQEGKN-UHFFFAOYSA-N 474.380 3.452 0 40 JGAB COc1ccc(Cl)c2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(C)cc4)CC3)nc12 12345149 VRLZYBZCIVLOKN-UHFFFAOYSA-N 480.011 3.389 0 40 JGAB COc1ccccc1CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC(C)C)C(=O)NCCC(C)C 12472370 UVIHBNWLPISNEM-KRWDZBQOSA-N 489.642 3.052 0 40 JGAB COc1ccc(OC)c(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)c1 12514382 IXGHQSIOPLCVEL-UHFFFAOYSA-N 451.888 3.210 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc(F)c2)c1 12548675 QCTSSSHTKRRBRC-UHFFFAOYSA-N 452.485 3.142 0 40 JGAB CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1)c1ccccc1 12684560 OAMBRAPWWWMKIT-IBGZPJMESA-N 472.592 3.412 0 40 JGAB COc1cccc([C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)c1 12767746 WXLRGGPVGUAJDS-QHCPKHFHSA-N 482.606 3.431 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 12771595 VSTVIROUZASZGU-HIFRSBDPSA-N 473.913 3.230 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)c1 13056402 PPWBZZLFVRFMIQ-UHFFFAOYSA-N 471.410 3.004 0 40 JGAB Cc1ccc(C)c(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 13149968 HNKKPMBWZCQRSK-UHFFFAOYSA-N 473.576 3.349 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1C 13502794 XPRXZCPGKKRBHG-HSZRJFAPSA-N 483.590 3.385 0 40 JGAB O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)NCC(=O)Nc1ccc(F)c(F)c1 14246103 DNGHTNNTAGPYKZ-SFHVURJKSA-N 459.396 3.469 0 40 JGAB CCOC(=O)c1sc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)nc1C 14270050 VQZRQAOWIREXIN-UHFFFAOYSA-N 451.423 3.320 0 40 JGAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1 14276852 SAYFWWCBRYKLFZ-UHFFFAOYSA-N 491.411 3.253 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2 14401741 LJAUJKOMJWIPFL-UHFFFAOYSA-N 487.578 3.273 0 40 JGAB CCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccccc1C(F)(F)F 14929911 PLYRVNRBDHTFPM-UHFFFAOYSA-N 466.416 3.043 0 40 JGAB O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 15933031 NIWSDEISXDSSCO-UHFFFAOYSA-N 472.876 3.382 0 40 JGAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NC2CCCC2)c2ccccc23)cc1 15942892 CZAQYNRXXZAYFW-XMMPIXPASA-N 451.548 3.033 0 40 JGAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 16751627 JEJBBJIAHSOTQH-TZMCWYRMSA-N 470.580 3.475 0 40 JGAB Cc1cc(C)n(C(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 16843455 HOLZZJBEOQMOAT-UHFFFAOYSA-N 465.000 3.414 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1C 19946743 DPQQCRCRBPIKQK-UHFFFAOYSA-N 458.321 3.313 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)c(=O)n2C 20294727 ZCXMASNVUOPKOP-UHFFFAOYSA-N 467.913 3.172 0 40 JGAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCN1CCOCC1 20411385 DCMQVXCZSXUKTE-OZXSUGGESA-N 493.007 3.229 0 40 JGAB biogenic CSCC[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 20611717 KHZCMGWSHOHJKU-CROMWVBPSA-N 455.967 3.014 0 40 JGAB biogenic COc1ccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1 22743165 JDRNGXLYWSDUIW-UHFFFAOYSA-N 485.606 3.418 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 22759190 OJVWFUGJXBBGST-UHFFFAOYSA-N 450.517 3.460 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@H](c2ccccc2)c2cccs2)CC1)Nc1cccc(F)c1 22791127 KWLUDWDQDMANAI-RUZDIDTESA-N 466.582 3.349 0 40 JGAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccco1 23292422 JFETYCGICIIPFW-CQSZACIVSA-N 472.895 3.385 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 23640270 SNHUUZBFJBDLOD-UHFFFAOYSA-N 471.469 3.237 0 40 JGAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)coc2c1C 23935433 HWMHMADXKHCKAI-UHFFFAOYSA-N 485.606 3.231 0 40 JGAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 24434328 PZDSBIAURORWHR-UHFFFAOYSA-N 480.550 3.061 0 40 JGAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 24602382 BPEQTUSHLZTPHI-HXUWFJFHSA-N 467.879 3.301 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCN(c2ccccc2F)CC1 24607073 NDOYRRWHQFSTOY-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)[C@H](c1ccc(Cl)cc1)c1nccn1C 24829472 NUBOFNCTQLUFSO-HXUWFJFHSA-N 462.959 3.451 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cn3ccc(C)cc3n2)c1 24895415 ZIQBKEKYRWETNY-UHFFFAOYSA-N 452.492 3.410 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 30868076 AVYLUGGUASOGAL-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccccc1O 33701227 KZRPDSVHBZGDDQ-UHFFFAOYSA-N 459.959 3.189 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cccc(C)c2[nH]c1=O 35314713 PYWHVJYHJNDWGI-HSZRJFAPSA-N 467.591 3.322 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314782 WHLJZKXXRLDGAX-DEOSSOPVSA-N 463.534 3.253 0 40 JGAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1-c1ccccc1 36437851 QZLJWCZXSIMGJD-VWLOTQADSA-N 457.530 3.276 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478361 OBAYTSIWCYQADX-QHCPKHFHSA-N 468.985 3.329 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607938 JSNTXTJWTDVFBG-QHCPKHFHSA-N 474.565 3.295 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1 62628377 ZMCKCLADUYXATO-KRWDZBQOSA-N 489.494 3.496 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1ccc(OC)cc1 66089770 JDWZFRXVTSMWGC-MRXNPFEDSA-N 498.513 3.029 0 40 JGAB CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5C(=O)O6)[C@@H]([C@@H](OC(=O)c5ccccc5)[C@@H]32)[C@@H]14 70691548 XVVZJDDPRFFKTQ-VEWVNPFYSA-N 495.616 3.050 0 40 JGAB biogenic CN(CC(=O)Nc1cc2c(cc1Cl)OCCO2)C[C@@H](c1cccs1)N1CCOCC1 83859036 CNEPZZOFVIGAMV-KRWDZBQOSA-N 451.976 3.117 0 40 JGAB COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 101234307 JDDXPORSFCQZGP-ZDXQCDESSA-N 460.486 3.456 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1)[C@H]1C[C@H]2CC[C@H]1C2 104091274 CFUGPOKABUUUCQ-BZDHPDOMSA-N 480.590 3.138 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223540413 BKPDQPOYSPDZMP-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223725372 GXULMGYEYKMJTG-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1)c1ccc(OCc2ccccc2)cc1 223883576 UQBVAXLFJMUPEM-UHFFFAOYSA-N 454.548 3.227 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224528486 XZKZEMRCOCIPIX-JOCHJYFZSA-N 459.612 3.032 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225030847 IQEYDXRHHOERGP-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225465264 OOWRORCLKLJNII-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CCS(=O)(=O)N(C)c1cccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1 225965735 NKHCSFTZZLEHNA-DEOSSOPVSA-N 493.585 3.197 0 40 JGAB COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(OC)c1OC 226076659 LPWFJAITJBYOKM-IBGZPJMESA-N 476.595 3.080 0 40 JGAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@@H]23)cc1 239377967 OGVSZQRYIBZMBO-SQRJSLLPSA-N 498.626 3.327 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)(C)C)cc1 260994731 QPIPYOCROVERDN-HXUWFJFHSA-N 473.639 3.256 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)c1 408660453 LNFHKTPBXZRQEF-CDHQVMDDSA-N 480.517 3.425 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1 408670240 WYRCTYHGXUQMJX-CYBMUJFWSA-N 466.412 3.257 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1 408876032 MGQFUQIGZGGEIW-MTGKDYNDSA-N 453.951 3.473 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409066143 HGWBHRMYUKUGTG-JWQCQUIFSA-O 457.554 3.086 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2CC)cc1 409353181 YWGKHPLTBOGRAG-UHFFFAOYSA-N 467.551 3.387 0 40 JGAB CNC(=O)C12CCCCN(C(=O)c3cccc(F)c3)CCOc3ccccc3C(=O)N(CC1)CC2 643574303 ORVFAJGHBDTAPK-UHFFFAOYSA-N 481.568 3.499 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3cccn3)Cc3ccccc31)N2Cc1ccncc1 643577247 AYEIIVFDJSJZLQ-RPBOFIJWSA-N 472.593 3.097 0 40 JGAB CN(CCCn1c(Cc2ccncc2)nnc1N1CCN(c2ccccn2)CC1)C(=O)OC(C)(C)C 1554279476 PTVAEXUJJHENDG-UHFFFAOYSA-N 492.628 3.243 0 40 JGAB O=C1COc2ccccc2CC=CCC2(CCN(S(=O)(=O)c3ccccc3F)CC2)CN1 2037844311 SNTQIUXINUDMFH-UHFFFAOYSA-N 458.555 3.294 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC 645260 IYGMKXRHYZRSQV-UHFFFAOYSA-N 461.536 3.308 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)cc1 929957 IIYUPENAZSLEOD-UHFFFAOYSA-N 464.551 3.384 0 40 JGAB O=C(C1CCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1 1334834 JPMKHFDKILEGOR-CYBMUJFWSA-N 461.353 3.376 0 40 JGAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2148304 UCSRLLNHBVUJKM-GIWBLDEGSA-N 462.594 3.037 0 40 JGAB biogenic O=c1nc2s/c(=C\c3cccc(Br)c3)c(=O)n2nc1Cc1ccccc1Cl 2259300 MPBCOWHBTSHHGL-SXGWCWSVSA-N 460.740 3.066 0 40 JGAB COc1cc(C)ccc1OCC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 2621896 XZVFVSJFGUADNT-UHFFFAOYSA-N 460.596 3.149 0 40 JGAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(F)c(S(=O)(=O)N5CCOCC5)c4)ccc1c23 3175755 CPTKQNYLCFKXKY-UHFFFAOYSA-N 483.521 3.232 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C(=O)NCc1ccco1 3456712 WOENWKQZMFTGAM-QGZVFWFLSA-N 468.531 3.283 0 40 JGAB CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)cc1 8593439 IUGVUDFUUSCNGN-UHFFFAOYSA-N 487.556 3.091 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1 8755301 ORMSFFHBDDUWDU-OAHLLOKOSA-N 453.630 3.455 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 8816463 PLCGEKYDVROZTB-GOSISDBHSA-N 471.579 3.252 0 40 JGAB CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1N1CCOCC1 8883488 JTNWWERMWMIPPH-UHFFFAOYSA-N 486.642 3.174 0 40 JGAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1 8898141 JBJYJGXWFIOJFW-SFHVURJKSA-N 492.573 3.076 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc2c(c1)OCO2 9128236 ZTZAMDIGJGJPCP-UHFFFAOYSA-N 494.525 3.352 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9284570 GVWWNKZAEMZJEE-HSZRJFAPSA-N 485.588 3.258 0 40 JGAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382390 KBMBWTLTRNKJTM-UHFFFAOYSA-N 497.964 3.087 0 40 JGAB O=C(CS(=O)(=O)c1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccccc1)N1CCCC1 9388402 IQHDSGHMYYCJEP-UHFFFAOYSA-N 494.978 3.224 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1 9394203 RYYLKKVGPLROBC-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9549016 HRCMIHQOXAOFFZ-SANMLTNESA-N 489.553 3.446 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 9821437 ZPQVHQHBSLIUOK-OAQYLSRUSA-N 484.647 3.275 0 40 JGAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10186970 PVOQSWKRAXVPAE-CQSZACIVSA-N 463.562 3.392 0 40 JGAB COc1ccc(S(=O)(=O)CCC(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695480 SUHJTXJLHTVBHN-UHFFFAOYSA-N 472.342 3.372 0 40 JGAB CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341900 BNSKMLUGUHNMRP-IBGZPJMESA-N 467.551 3.208 0 40 JGAB CN(C)C(=O)c1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 12542135 UCDGMMAJNACHCK-UHFFFAOYSA-N 458.584 3.004 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1Cl 12583552 LVMUAQAQVHDBBC-UHFFFAOYSA-N 491.013 3.491 0 40 JGAB CSc1ncc(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)n1-c1ccccc1 12629029 PIGBMHJTPVDOOH-UHFFFAOYSA-N 461.565 3.080 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(Cl)c3C)C(=O)[C@H]24)no1 12642554 RTYQQKXUIGVFPC-NPDFFJPGSA-N 498.967 3.153 0 40 JGAB O=C(CSc1nnc(COc2ccccc2)n1CCc1ccccc1)NC[C@H]1CCCO1 12710687 WQHPAPSLBQXULS-OAQYLSRUSA-N 452.580 3.487 0 40 JGAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 12787072 FZDBCWLVDMKZQB-UHFFFAOYSA-N 473.414 3.107 0 40 JGAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12804477 YCYPDMWOMFEULO-INIZCTEOSA-N 461.550 3.239 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@@H](C)C2 12984067 NXJCHBZRWJQTJG-SHACYNPGSA-N 469.563 3.374 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508634 OTDZNGUWUOLXEE-JOCHJYFZSA-N 467.526 3.169 0 40 JGAB CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccc1 13629580 YYNKTOPCAHTIOS-UWJYYQICSA-N 461.559 3.006 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(OCc2ccccc2)cc1 14154469 YCDJJCGYXCWKBV-UHFFFAOYSA-N 468.531 3.077 0 40 JGAB CCCCn1c(=O)n(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c2c1ncn2Cc1ccco1 14356144 KDSZSPJTHFYISO-UHFFFAOYSA-N 485.928 3.102 0 40 JGAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCC[C@@H]3O)cc2)cc1)N[C@@H]1CCC[C@@H]1O 16401905 PCYNGPYFSHLBQV-LUKWVAJMSA-N 452.555 3.347 0 40 JGAB CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccc(Cl)cc1 16688461 LZCSFBXGPQGZFL-UHFFFAOYSA-N 480.352 3.456 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)nc2O)cc1 16954606 LUJXRIWPBIPFQI-UHFFFAOYSA-N 465.940 3.408 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150819 OCNWRXNIOBQHCZ-IZZGNVEXSA-N 484.549 3.143 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1 21010620 JPOVXHOFKGOKIQ-KRWDZBQOSA-N 494.664 3.038 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1cccc(S(=O)(=O)N2CCOCC2)c1 21306826 GHJGOLIKDHFEQP-UHFFFAOYSA-N 454.596 3.142 0 40 JGAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(OC)c1OC 23695056 HDEDHRYWAFROKU-INIZCTEOSA-N 482.986 3.083 0 40 JGAB CN(Cc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 24764862 XWRJSXMPVLKGKR-UHFFFAOYSA-N 478.014 3.233 0 40 JGAB COc1ccccc1-c1nnc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1C 24899367 XPDNHSLBNCHDEY-UHFFFAOYSA-N 478.578 3.409 0 40 JGAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c1=O 32682425 MZBRWSZPAAGTJP-UHFFFAOYSA-N 491.592 3.210 0 40 JGAB CSc1nc(C)c(CCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c(C)n1 32740836 GVIRRKWDFGLHIG-UHFFFAOYSA-N 471.627 3.060 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](c3ccccc3OC)c3nccn3C)CC2=O)cc1Cl 32842391 KVYOZSSOJJQCGV-NPMXOYFQSA-N 498.967 3.358 0 40 JGAB Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1 35252533 MHOHSWXLTASAMD-KGENOOAVSA-N 452.532 3.469 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 35363856 XTTCLIVISRVZBY-UAKAABGRSA-N 451.910 3.088 0 40 JGAB biogenic CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 35843271 RDDGNSLBYTYWLW-GTPNXJITSA-N 493.947 3.256 0 40 JGAB O=C(O)c1ccc2c([C@@H](C(=O)O)N3CCN(c4ncccn4)CC3)cn(Cc3ccccc3)c2c1 36356844 CMWJTVOMSMLFNE-QHCPKHFHSA-N 471.517 3.126 0 40 JGAB Cc1cccc(CSCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 38851681 OMZHTXXWTFYKNN-LJQANCHMSA-N 455.001 3.225 0 40 JGAB COCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 57485927 LAUAMAXPPIEEPH-UHFFFAOYSA-N 461.849 3.182 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCC[C@H](C(=O)NC4CC4)C3)cc2)c1 58114034 FYGQVNKFEBEPNY-IBGZPJMESA-N 456.564 3.202 0 40 JGAB CCOC(=O)c1csc(NC(=O)[C@@H]2CCCN(C(=O)c3ccccc3OC(F)F)C2)n1 71837463 YOCAIRKWLLMTOI-GFCCVEGCSA-N 453.467 3.412 0 40 JGAB O=C(O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl 83434043 FKJMFCOMZYPWCO-OAHLLOKOSA-N 454.262 3.489 0 40 JGAB Cc1ncc(CN2CCN(CCO)CC2)c2cc(C(=O)c3ccc(Br)cc3)oc12 95472715 LWDKRNDWJMMZME-UHFFFAOYSA-N 458.356 3.240 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)cc1 95474455 MIDOGGATVDDOMM-LBPRGKRZSA-N 456.300 3.275 0 40 JGAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)s4)CC3)O2)c1 96036638 CJSZCBVKWNGHMS-JOCHJYFZSA-N 466.607 3.468 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)cc2c1 96223434 KBCFUESJDJMZRC-BFUOFWGJSA-N 470.551 3.344 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12 106017310 UUPSIBYMIYARDZ-BREDGVMVSA-N 475.492 3.384 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 108859087 OLZCFLHZKVFRNW-DFEOGRTESA-N 466.575 3.098 0 40 JGAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2Cl)C1 139086150 WPTLYSMQLBNZMT-GHMZBOCLSA-N 450.326 3.378 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1cccnc1 223129096 GVPUHILFDSCPRI-LOSJGSFVSA-N 476.650 3.248 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 223134499 KAEIJNOIUGGXPJ-UHFFFAOYSA-N 470.964 3.047 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224065352 UTAFPKDGDRMKIW-MRXNPFEDSA-N 481.565 3.063 0 40 JGAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1 224303083 DWKOAHOHAAFGKA-INIZCTEOSA-N 462.578 3.163 0 40 JGAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224355272 NLKPBBFAHNTAGK-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C 224491328 MJYPHFAUAPYBRK-QFIPXVFZSA-N 460.596 3.323 0 40 JGAB CCCOc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(C)(=O)=O)cc1 225104601 FKKRLDNKCILGIX-UHFFFAOYSA-N 463.581 3.276 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 225258632 URRSFJXELHPJBB-GOSISDBHSA-N 499.416 3.491 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225564985 NCNQLPRIAWZGIP-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 229934570 KVZJZJYOCXJZBP-DBYOASNMSA-N 450.491 3.406 0 40 JGAB O=C(NCC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)c1cncc(O)c1 257327406 XBERAHVASNQMRW-MRXNPFEDSA-N 454.914 3.155 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408574104 CDGSOKMCXXAROO-UHFFFAOYSA-N 493.745 3.142 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408664877 PPPJBQAENOIKHA-BSWISCRUSA-N 460.486 3.192 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc(F)cc1 408672756 ZWTUDFUFXLUEAW-CVQXOBEKSA-N 484.483 3.200 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409060712 UIDMFHDYORMPDN-JLUQKLKGSA-O 474.537 3.119 0 40 JGAB CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409163189 NFVQLFDCWADLEA-GOSISDBHSA-N 453.572 3.254 0 40 JGAB CCN1CCC(N2CCC3(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)CC1 643581712 SXOKYQLYAHUEPB-VWNXMTODSA-N 478.722 3.179 0 40 JGAB Cn1c(=O)c2c(nc(SCC(=O)OC3CCCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 798834 USOBYDSYZDUTFV-UHFFFAOYSA-N 476.986 3.103 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 1399416 OEHHRXJDSSPBTM-UHFFFAOYSA-N 456.490 3.310 0 40 JGAB CCNS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Br)cc3)sc2c1 1917484 BFYJFRIKOCJJFD-UHFFFAOYSA-N 476.399 3.158 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccc(F)cc1 2251974 LZJHFDPVXDLQNF-QFIPXVFZSA-N 494.519 3.423 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCc1ccccc1)c1ccc(Br)cc12 2453703 VLVHEZIRGYIHAV-NRFANRHFSA-N 487.379 3.194 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)cc1 3271737 HJAWFENNQSTABE-UHFFFAOYSA-N 473.557 3.468 0 40 JGAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 3363255 FDDZTWJAPPRIAC-UHFFFAOYSA-N 481.574 3.072 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C(=O)NCc1ccco1 3456709 WOENWKQZMFTGAM-KRWDZBQOSA-N 468.531 3.283 0 40 JGAB CCOC(=O)CCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC 3492425 FGQXIBLYSCYPNX-UHFFFAOYSA-N 469.563 3.254 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6134799 ONBLSBLZGMAHAK-OAQYLSRUSA-N 492.605 3.229 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 6163651 JWKJMAGJTBRZLG-KGLIPLIRSA-N 498.557 3.216 0 40 JGAB CC[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6631871 YKYQYDXVRLEELE-INIZCTEOSA-N 471.970 3.219 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 8626022 QCFZKPKMGKBWJU-UHFFFAOYSA-N 479.576 3.068 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccccc3)nnc2-c2ccncc2)cc1 8709365 STNQQHQUTYWSGQ-UHFFFAOYSA-N 474.546 3.456 0 40 JGAB COc1ccc(Br)cc1CN(C)S(=O)(=O)c1ccc(NC(C)=O)c(OC)c1 8750604 HONFUMJUWLMJQX-UHFFFAOYSA-N 457.346 3.245 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c2ccccc2O1 9204189 BNPXIWUOZIPKLU-XUZZJYLKSA-N 458.518 3.279 0 40 JGAB O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)NC1CCCC1 9264831 NHRNOONTUCVOCX-UHFFFAOYSA-N 453.543 3.487 0 40 JGAB Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1nc1n2CCCN1Cc1ccco1 9290792 UZNLFTDOJDFLRN-UHFFFAOYSA-N 460.321 3.255 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 9305642 FKNOLFVGWSKMLN-HNNXBMFYSA-N 467.551 3.306 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 9319128 MKRKLGGTLBLTMH-UHFFFAOYSA-N 483.638 3.406 0 40 JGAB COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCn1ccnc1 9427400 ZLLUSTHJZKJSNR-JWGURIENSA-N 457.534 3.361 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 9461447 NDVAQIZYSHBTDB-UHFFFAOYSA-N 480.590 3.295 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccc(Cl)cc1Cl 9482272 VZTYETXQNGDXTN-UHFFFAOYSA-N 458.367 3.373 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccccc1F 9519684 YUAVDWRPZYKVQU-UHFFFAOYSA-N 457.527 3.205 0 40 JGAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NCCc2ccccc2)c2ccccc21)C(C)C 9519933 UNSUQXFQKGVMOP-UHFFFAOYSA-N 483.634 3.419 0 40 JGAB C[C@@H]1CN(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 9561752 FTBXUOQEGIZGFW-QZMQVMSPSA-N 497.979 3.341 0 40 JGAB O=S(=O)(c1ccccc1Br)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1 9588315 BEBKBXHNAGUODJ-UHFFFAOYSA-N 479.425 3.453 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9631030 WYSCTWNWEPSQHT-UHFFFAOYSA-N 487.622 3.401 0 40 JGAB Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1NC(=O)c1ccco1 9716437 BQPMGYSSYKDDFU-UHFFFAOYSA-N 476.533 3.388 0 40 JGAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748788 ZHWOECRUORBXTQ-LJQANCHMSA-N 475.586 3.439 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)ccc1Br 9795236 WZLLKMIYHDQICT-QGZVFWFLSA-N 459.340 3.330 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)cc1OC 9957092 JNOORSCILBPNDG-NRFANRHFSA-N 458.580 3.468 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cn2cncn2)cc1 10817769 ADRGJYJCFWPICF-UHFFFAOYSA-N 469.567 3.152 0 40 JGAB C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccc(S(C)(=O)=O)cc1 10969610 XJPQBEIJSRLYFN-INIZCTEOSA-N 458.561 3.382 0 40 JGAB CCN(C(=O)[C@H](C)Sc1nnnn1-c1c(C)n(C)n(-c2ccccc2)c1=O)C1CCCCC1 11620390 GKFVCPYXCNPITQ-KRWDZBQOSA-N 469.615 3.122 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@H]1C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 11678096 QIKOYFZJTMBLSG-AABFTTDASA-N 452.551 3.262 0 40 JGAB CC[C@@H](NC(=O)CCCCCNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O 11867278 QWZQJSCUAJPMLL-HXUWFJFHSA-N 486.565 3.015 0 40 JGAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(OCc5ccccc5)cc4)nc32)cc1 12080839 XUQNNDIZPFWBQA-UHFFFAOYSA-N 467.485 3.462 0 40 JGAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 12479391 QJMPCMAYVNNMLS-HXUWFJFHSA-N 471.627 3.421 0 40 JGAB Cc1nc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(C2CCCC2)c1C 12550723 MEMFHABXMBBABX-UHFFFAOYSA-N 492.667 3.044 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12559592 BRXNDRNYZWXBIN-UHFFFAOYSA-N 483.352 3.465 0 40 JGAB COc1cccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)NC2CCCC2)c1 12641505 CGUXRJBTYOLHFS-UHFFFAOYSA-N 466.567 3.138 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)ccc21 12769582 GBQBFRKOOFYPNP-SANMLTNESA-N 456.502 3.155 0 40 JGAB O=C(c1ccc2ncsc2c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12821540 FXQJATKWCBRHGX-UHFFFAOYSA-N 455.483 3.462 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3C)CC2)cc1 12928322 OSLUUFPFTRRUHI-MRXNPFEDSA-N 476.620 3.471 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NC12CC3CC(CC(C3)C1)C2 12981192 IDJWMXDUAJUFFW-UHFFFAOYSA-N 486.465 3.385 0 40 JGAB CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c(=O)c2c1ncn2Cc1ccccc1 13097091 RWZSRUCKQWTSKC-UHFFFAOYSA-N 459.550 3.464 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506681 FSTJGZKNKUELEL-HSZRJFAPSA-N 465.506 3.444 0 40 JGAB COCCn1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1 13561854 NSEVBUWEVFLJJP-HXUWFJFHSA-N 464.467 3.389 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712348 TUEKAYQELWXYDJ-HXUWFJFHSA-N 453.967 3.373 0 40 JGAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 14291330 IYAIKHNHMHBFDZ-UHFFFAOYSA-N 455.496 3.448 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(Cl)cc2)cc1 15109247 ZUJQXBLGTMKDKK-JOCHJYFZSA-N 451.910 3.487 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 15760674 GSYLIHHCEZYUBX-UHFFFAOYSA-N 451.548 3.089 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1C1CCCCCC1 15958217 IAJSDOKKVFCKFT-NBCVKUGOSA-N 459.546 3.078 0 40 JGAB biogenic Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 19822643 WHPBFXYIHHQCPK-UHFFFAOYSA-N 464.635 3.436 0 40 JGAB Cc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 19940816 VHOGTHZVCVWKSG-JYFHCDHNSA-N 499.619 3.222 0 40 JGAB O=C(COc1ccccc1Cl)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884396 ZEWSRZREGCOCNH-UHFFFAOYSA-N 481.965 3.199 0 40 JGAB COc1ccc(-c2noc(CCC(=O)O[C@@H](C)C(=O)N3CCc4ccccc4C3)n2)cc1OC 22012931 JDJDOFRMHJUFOA-INIZCTEOSA-N 465.506 3.203 0 40 JGAB O=C(CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(N2CCCC2=O)cc1 23817749 DSCKBNWBFFHPPI-UHFFFAOYSA-N 461.488 3.378 0 40 JGAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23882168 GWDSOQRWXRVMOD-DEOSSOPVSA-N 450.608 3.324 0 40 JGAB O=C(c1ccoc1)N1CCC(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)CC1 24467531 UBEVMLNZWFAXFZ-UHFFFAOYSA-N 464.971 3.441 0 40 JGAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1 27217969 QELLOCNDRPMLBP-UHFFFAOYSA-N 468.604 3.434 0 40 JGAB CN(C[C@@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 28296981 FUVKIAWMUOSVPP-HJSBDDGSSA-N 462.980 3.439 0 40 JGAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 31497633 JHJOWHHLWPYMMG-INIZCTEOSA-N 458.561 3.382 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](C)N2CCN(c3ccccc3)CC2)cc1 32722733 CCTPNWSBZKGULL-DHLKQENFSA-N 486.682 3.015 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1 32999533 ZARHVJRCYLYSCV-UHFFFAOYSA-N 482.606 3.460 0 40 JGAB Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 33310002 TVPQUTNGNJQYED-UHFFFAOYSA-N 473.986 3.145 0 40 JGAB COc1cc(NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc(OC)c1OC 33325484 YLAFKUVBGSVLKG-AWEZNQCLSA-N 477.564 3.249 0 40 JGAB C[C@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCCO3)n1C)c1ccc2c(c1)OCCCO2 35511661 TTWFKTAENMLGOQ-HNNXBMFYSA-N 482.562 3.384 0 40 JGAB COc1ccccc1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1 35806922 LODQYOITCVKOKK-IZZNHLLZSA-N 482.584 3.235 0 40 JGAB biogenic Cc1cccc(-n2c(C)nnc2SCCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1 40025030 FKFLCSZLULJKCJ-UHFFFAOYSA-N 453.524 3.486 0 40 JGAB COc1ccc2c(C)c(CCC(=O)NCc3cccc(CN4CCOCC4)c3)c(=O)oc2c1 40146821 FVGNGNBFSFGGEX-UHFFFAOYSA-N 450.535 3.191 0 40 JGAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccc(OC)cc1 44803387 QBKHXUSTAMAGNS-UHFFFAOYSA-N 467.591 3.376 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945481 XTBDOFZWFZDAQE-HSZRJFAPSA-N 498.986 3.411 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)c(Br)c1 57507520 RSDBEPAOVJVGCP-UHFFFAOYSA-N 453.300 3.344 0 40 JGAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607176 WPRHHQSAIIDCLC-JOCHJYFZSA-N 462.529 3.344 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc(OC)ccc2OC)N2CCC(C(=N)O)CC2)cc1 57671115 RYYTURLJZPIIQI-QFIPXVFZSA-N 466.542 3.084 0 40 JGAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCCN1CCC[C@@H](C(N)=O)C1 58213209 BUCWOBSAIAERRH-MRXNPFEDSA-N 466.413 3.042 0 40 JGAB CCOC(=O)Nc1ccc2c(COC(=O)CS(=O)(=O)CCCc3ccccc3)cc(=O)oc2c1 62490612 LQPDUEHBAZTNRL-UHFFFAOYSA-N 487.530 3.452 0 40 JGAB COc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1OC 67301307 IFCGJGFOLODAFE-UHFFFAOYSA-N 491.466 3.428 0 40 JGAB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 96231866 PFAABSVURVQHJT-FQEVSTJZSA-N 455.942 3.051 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222983531 KBVYFGURQVQUDZ-FQEVSTJZSA-N 499.555 3.333 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223031934 FKWZXBLXRNDRSJ-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223108831 UJVNUBLGRVUGBP-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1ccc2c(c1)CCC2 223252732 IIWMXCHYOGARID-SFHVURJKSA-N 472.607 3.015 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223740720 BVUZDNIHKLINSG-KRWDZBQOSA-N 480.030 3.222 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1Cl 224006286 ALORRDNBGXGJCQ-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CN(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224366219 PUJDYBYSZZIQDO-UHFFFAOYSA-N 452.960 3.316 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 225009182 ZYYYEUXVMHWRRT-AWEZNQCLSA-N 478.958 3.212 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 225116120 PELNBBHZQMTOLS-LLVKDONJSA-N 455.508 3.154 0 40 JGAB S=C(NC[C@H]1CCCO1)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225907336 ZQNUPXHYCLFHAM-OAQYLSRUSA-N 481.670 3.259 0 40 JGAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1 226014190 LTHBMUFEJQJPCL-UHFFFAOYSA-N 454.600 3.325 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257221334 DOOLNRJGOKWTMG-RUZDIDTESA-N 489.016 3.410 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260754755 QZCSXWJZAJUZAM-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NC[C@H]1CCCO1 408557664 HCUOKXQUIQCQNH-QGZVFWFLSA-N 459.351 3.468 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCN(Cc2ccccc2)CC1 408560302 YPFKOWCNXSQNNZ-UHFFFAOYSA-N 491.613 3.161 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408667082 JBOSVKJRALOOHK-ZDUSSCGKSA-N 465.289 3.315 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccccc1 408754078 SZUVJYHFMAWLGR-VUZIPCMWSA-N 475.353 3.421 0 40 JGAB Cc1ccc(C)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4cccn4)c3)CC[C@@H]2O)c1C 585288118 WQDWRRJEZHNMQJ-BDYUSTAISA-N 465.594 3.264 0 40 JGAB COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC(F)(F)F)cc2)c1 1067798 XCZOVLQLYTVLLX-UHFFFAOYSA-N 485.422 3.250 0 40 JGAB biogenic Cc1ccc(N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc3ccccc3c2)cc1 1250494 CFKPAYNFSYROFB-OAQYLSRUSA-N 481.574 3.035 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1cccnc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1339431 GMNCGMMSANJIHJ-XMMPIXPASA-N 470.489 3.099 0 40 JGAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1OC(F)F 2803174 HZUPBDWINPDPRT-ZDUSSCGKSA-N 458.458 3.475 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)CC2 3333789 DTWJUFWNXLZFQK-UHFFFAOYSA-N 473.378 3.264 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 3353114 ADCCNZICXRNIMK-UHFFFAOYSA-N 467.503 3.170 0 40 JGAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)NC[C@@H]1CCCO1 3363562 XKEQFNTXXNWLBP-FXAWDEMLSA-N 452.536 3.167 0 40 JGAB Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3406553 AWORDLISRPNFMT-UHFFFAOYSA-N 450.944 3.459 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 3443506 PVMKZFSVEVGKBU-UHFFFAOYSA-N 466.357 3.446 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1 4399649 ZUZWKPSYEQRTKN-OAQYLSRUSA-N 496.029 3.468 0 40 JGAB C[C@H](NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1 6283097 CSUZQPWEGXIUQR-KRWDZBQOSA-N 466.607 3.299 0 40 JGAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccccc2)c2ccccc21)NCCc1ccccc1 8594995 UANGMDYLKRXQCK-SANMLTNESA-N 457.555 3.325 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccc(F)cc2)cc1 8869701 DCNVNVYDHMYOLG-HXUWFJFHSA-N 471.554 3.391 0 40 JGAB NS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccccc3Br)o2)ccc1Cl 8882228 GYQYHSYYHSBZAY-UHFFFAOYSA-N 472.704 3.157 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2cc(Cl)ccc2O)cc1 8995183 TVCCOJQSNJDJMW-JOCHJYFZSA-N 467.909 3.193 0 40 JGAB COc1ccc(CCSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(OC)c2)cc1 9344760 NSIDYRCMYGCETQ-RTBURBONSA-N 462.593 3.030 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc4c(c3)OCO4)C2=O)cc1 9495961 FYUUHSABTUNTET-UHFFFAOYSA-N 474.469 3.111 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9703409 CYRANFNQDFHFLW-ZDUSSCGKSA-N 466.412 3.455 0 40 JGAB C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 9703909 KGCXJNBJUURJON-HNNXBMFYSA-N 472.453 3.442 0 40 JGAB CC1=NN(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2[C@@H]1C 9707524 PBGOIIKAAHSPIE-OAHLLOKOSA-N 464.476 3.180 0 40 JGAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9744778 RKZOAPDOAQLHCW-IBGZPJMESA-N 476.499 3.357 0 40 JGAB Cc1c(NC(=O)CSCC(=O)N2CCc3[nH]c4ccccc4c3C2)c(=O)n(-c2ccccc2)n1C 9901561 XAMXCMWZTNQHOU-UHFFFAOYSA-N 489.601 3.222 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)Oc2ccccc21 9933163 XEMIHEHLZLGTFK-OAQYLSRUSA-N 471.623 3.142 0 40 JGAB CN(C)c1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973062 YXKCYMVYDOAVDC-FCHUYYIVSA-N 476.485 3.227 0 40 JGAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1 11906668 XUXIPGAHASJQAW-UHFFFAOYSA-N 479.624 3.416 0 40 JGAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)C1=O 12569209 YBQUYHSLNRSACS-HSZRJFAPSA-N 498.465 3.181 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(Cn3nc(NC(C)C)sc3=S)CC2)cc1 13071814 MWNOISLRODIRGU-UHFFFAOYSA-N 455.675 3.411 0 40 JGAB CC(=O)O[C@@H](C(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1)c1ccccc1 13084277 IENYATSQBHVLJW-HXUWFJFHSA-N 471.560 3.375 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cc(=O)oc3cc(Br)ccc23)C1=O 13096106 UKQDCAQURFBJBF-OAQYLSRUSA-N 471.263 3.251 0 40 JGAB O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2cccs2)CC1 13113229 OWVRLLWRJNBMKH-UHFFFAOYSA-N 493.614 3.202 0 40 JGAB O=C(NCCN1CCOCC1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 13123668 WUAHOXOMWSAMFA-LSDHHAIUSA-N 457.884 3.259 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1 13151107 USHKHIPQNMZONI-HSZRJFAPSA-N 496.589 3.413 0 40 JGAB COCCNC(=O)[C@@H](c1ccncc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 13509266 SAYKIIYFECVHLX-XMMPIXPASA-N 492.967 3.012 0 40 JGAB CC(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 13576555 BEYWUFJWZQHDNW-XKZIYDEJSA-N 457.486 3.461 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(Br)ccc1F)n2CCC 14598932 MQNZBSUIEONXBD-UHFFFAOYSA-N 481.322 3.355 0 40 JGAB Nc1nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc(Nc2ccc(F)cc2)n1 15030583 DEEWECVRXWLDDX-UHFFFAOYSA-N 462.455 3.463 0 40 JGAB c1csc(-c2csc3nc(CN4CCOCC4)nc(NCCCN4CCOCC4)c23)c1 15206689 MBAPPHJJPNSKIA-UHFFFAOYSA-N 459.641 3.386 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)CCS(=O)(=O)c2ccccc2Cl)cc1OCC 16044244 PUDTUAOGSHYPKF-UHFFFAOYSA-N 482.986 3.398 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 19933561 DGAMPMOSGPLTQF-QFIPXVFZSA-N 474.623 3.037 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)c1 20008006 XWOQTPOGXZKKMJ-OAQYLSRUSA-N 458.511 3.371 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20019681 NIUFZJOTYUOYTI-CQSZACIVSA-N 455.374 3.394 0 40 JGAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC 20484762 LPNQQOWMNMQJGD-CQSZACIVSA-N 474.564 3.414 0 40 JGAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2ccc(OC)cc2OC)NC(=O)N[C@@H]1c1ccco1 21583480 KGPIRJXWDCKIPX-XMSQKQJNSA-N 455.511 3.305 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 21835043 XRGPARMXBRZXLA-NTCAYCPXSA-N 475.998 3.416 0 40 JGAB CCCn1c(COC(=O)c2cccc(OC)c2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 21946921 DFSKNWQKHQEOOI-UHFFFAOYSA-N 461.540 3.071 0 40 JGAB CCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)sc2c1 22699264 LCMXMZROLPDBDM-MRXNPFEDSA-N 461.565 3.405 0 40 JGAB COc1ccc(COC[C@H](O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 23819884 OLSYAMZXDIRCTH-QGZVFWFLSA-N 489.922 3.471 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1)n2CC 24137663 XMLDLKDRTUKZMQ-UHFFFAOYSA-N 490.607 3.180 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1cccnc1-n1cccn1 24792320 MEAYVGMRXORTMA-QFIPXVFZSA-N 463.563 3.040 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 24835045 UZMGFBLUOYKDPD-HNNXBMFYSA-N 480.517 3.104 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cn4ccnc4)c3)CC2)cc1 25173560 YTCGXOATFYJBQV-UHFFFAOYSA-N 496.589 3.148 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)C(C)C)c1 26566934 AEKUGJYOHWNBII-DEOSSOPVSA-N 468.598 3.157 0 40 JGAB COc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C 26912381 JJEXPPZTSJPABW-VQIMIIECSA-N 474.579 3.253 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@](O)(c3ccc(Cl)cc3)[C@@H]2C(=O)C(F)(F)F)ccc1O 27754128 HIHOAKOJWOMIDU-BXWFABGCSA-N 458.820 3.391 0 40 JGAB COc1ccccc1O[C@@H](C)C(=O)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1 28231622 OIPLTECRLCZSJT-LSDHHAIUSA-N 455.935 3.471 0 40 JGAB CCn1c(=O)/c(=C/N(C(C)=O)c2ccccc2)s/c1=C/c1n(CC)c2ccc(Cl)cc2[n+]1CC 28616350 IDHMBDCRGUZMPW-QJOMJCCJSA-N 496.056 3.485 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)Nc1ccc(Br)cc1 32640185 ZRVIUMNEGYKLML-SJORKVTESA-N 480.409 3.163 0 40 JGAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cc(OC)c(OC)c(OC)c4)c3)n2)cc1 33170495 MHKYYRGDTMKQGD-UHFFFAOYSA-N 492.488 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)n2ccc3c2CC[C@@H](N2CCN(c4ccccc4F)CC2)C3=O)cc1 36382108 PSYFWAOFYLUUJM-XMMPIXPASA-N 467.566 3.492 0 40 JGAB Cc1csc(-n2c(C)cc(C(=O)CN3CCN(S(=O)(=O)c4cccs4)CC3)c2C)n1 36450899 DYEZLGSYWRYPLT-UHFFFAOYSA-N 464.638 3.110 0 40 JGAB CCn1c(SCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCC4)nc2sc(C)cc2c1=O 36615163 IOVQDFAVSZFKSF-UHFFFAOYSA-N 487.632 3.217 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[nH]c(=O)c32)cc1 40400411 OSENILTYTLCDMP-QGZVFWFLSA-N 461.478 3.063 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)c(Cl)c1 44841738 QPKVOFISUVSEHC-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2Cc1ccc(Cl)cc1 56952790 KZJYOFQEDNAFSB-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(OC)c2)c1 58148628 LPSCKHWIUZXQNZ-UHFFFAOYSA-N 453.520 3.498 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 67689506 NZDRFJZTAWNAQY-UHFFFAOYSA-N 477.542 3.283 0 40 JGAB CC(C)Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191509 INHMNZZAIIJYJM-UHFFFAOYSA-N 499.568 3.475 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CC1 100773268 CVOFDPZGYMOTGP-QTMHVTGLSA-N 469.623 3.074 0 40 JGAB CCNC(=S)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 102815746 ROJNLRWPUGWHBE-INIZCTEOSA-N 490.379 3.206 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222429596 XYWTZSMRICZJTJ-QFIPXVFZSA-N 477.602 3.232 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222624942 JHEWNUZPAKBVOL-HXUWFJFHSA-N 481.565 3.063 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 222684404 AFBDWNIKQXNRLD-OSPHWJPCSA-N 480.542 3.292 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCC3(c4ccccc4)CCOCC3)s2)c1 223119768 RAGHACFMWNNCGW-UHFFFAOYSA-N 472.592 3.126 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223120895 YLWPYBJEOJIVCM-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)c1 223493419 YXEGPAXQIGLIFE-UHFFFAOYSA-N 484.574 3.232 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223737608 VDSJQSZAKLERKH-GOSISDBHSA-N 475.586 3.068 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224607203 YTXFPRRBPHVURR-OAQYLSRUSA-N 480.030 3.092 0 40 JGAB C[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224610147 WAVLLJNEKQXDSM-QGZVFWFLSA-N 450.004 3.407 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225388646 VFURZIFIBZESPR-KRWDZBQOSA-N 480.030 3.393 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225468347 CEWUYMBBMOACAA-IFMALSPDSA-N 473.639 3.483 0 40 JGAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)ccc21 225714217 RUWLHKNDBJIYJE-OAHLLOKOSA-N 475.592 3.354 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)CC1 226077097 MEACGQJUVOTAPC-UHFFFAOYSA-N 496.589 3.102 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)sc2c1CC[C@H](C)C2 245228216 KKPDFCXGPDXGIU-LERSYDEVSA-N 494.635 3.374 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 260760993 DFDFSKFEQUFDML-QGZVFWFLSA-N 481.014 3.368 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1C 408597548 XLWXNZJVGWOXEH-RMKNXTFCSA-N 497.661 3.262 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408655001 CIHYSCXBGZVYJC-BVZTZJLFSA-N 490.512 3.201 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c(C)c1 408663507 YMAIKMXVUBJRGC-CQSZACIVSA-N 478.332 3.285 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408670156 XGJXRGMCODAVBJ-PDVDRFNYSA-N 460.530 3.119 0 40 JGAB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4(F)CCC4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106402 BGWQGKIUDLPNJD-AVRDEDQJSA-N 459.591 3.466 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCCn1ccnc1 585281614 NDLRUSXSQIAFLQ-MHZLTWQESA-N 499.583 3.451 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCCCCC3)o2)cc1 922247 VPBWACDBNMLEAS-UHFFFAOYSA-N 452.602 3.262 0 40 JGAB COCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2110842 PMNCMCFUFDBIAD-SIKLNZKXSA-N 468.351 3.262 0 40 JGAB biogenic O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC=C(c2ccccc2)CC1 2959446 MRVYZKYRTCSLOV-RTWAWAEBSA-N 453.589 3.296 0 40 JGAB Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O 5812055 TUNZTQDOLCBBJQ-UHFFFAOYSA-N 482.441 3.107 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 5957521 WPOWABXCIDJCMF-VXKWHMMOSA-N 498.576 3.304 0 40 JGAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccccc2)c2ccccc21)NCCc1ccccc1 8594994 UANGMDYLKRXQCK-AREMUKBSSA-N 457.555 3.325 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)nn1-c1ccccc1Cl 8825333 PTBZTBWFQBMXLJ-UHFFFAOYSA-N 474.951 3.460 0 40 JGAB Cc1nc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2c(C)c(C)sc2n1 8860776 YMCGCEUDCMMENA-OAQYLSRUSA-N 455.565 3.207 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)O 8876528 JPWNMAPTZSNOOF-GSVKQLFOSA-N 489.638 3.181 0 40 JGAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc(C2CC2)nn1-c1ccccc1 8879311 LUSFRLUZJDGCJP-HXUWFJFHSA-N 467.595 3.195 0 40 JGAB CNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)c1ccccc1 8880104 CAASUHJCTKAEAR-HXUWFJFHSA-N 491.887 3.494 0 40 JGAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)c(OC)c1 8964964 VPDVACKQOXFFSM-NLZIUFDSSA-N 455.539 3.383 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(OCc2cscn2)cc1 8965614 ZSXZOYIFMPLSGA-LJQANCHMSA-N 474.608 3.167 0 40 JGAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 8966056 UFNUJMZEBYHUHN-UHFFFAOYSA-N 460.552 3.016 0 40 JGAB CCOCCCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nc2sc(C)c(C)c2c1=O 9013926 WKCAVVROWPYFPG-JKSUJKDBSA-N 453.630 3.277 0 40 JGAB CSc1nnc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)n1C1CCCC1 9112569 ONAJTLLDJWOALH-MRXNPFEDSA-N 497.712 3.326 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)sc2c1CCCCC2 9217792 UCVBUBRRECUJFH-QHCPKHFHSA-N 455.536 3.209 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)c1 9303364 SFKZPDGUAJBGJZ-CYBMUJFWSA-N 460.585 3.198 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1N=Cc3ccccc3[C@@H]21 9360787 GJSLBNLLECURAA-KIHHCIJBSA-N 451.482 3.457 0 40 JGAB CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1 9392073 BIOKPKRRIMPTRJ-UHFFFAOYSA-N 492.630 3.472 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(C)ccc3OC)C2=O)cc1 9531268 KDEPOMBSTRDKQK-UHFFFAOYSA-N 489.528 3.455 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@@H]1COc2ccccc2O1 9548790 JJFVZJDNYLWLHP-QHCPKHFHSA-N 482.514 3.427 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4cc(OC)cc(OC)c4)c3C)ns2)c1 9638525 FEXVAGWNVIRNGR-UHFFFAOYSA-N 482.522 3.381 0 40 JGAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1F 9666282 PHKMQEGEBRYBOZ-FQEVSTJZSA-N 465.319 3.453 0 40 JGAB CCCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713446 IVQHFKPTBZPEOO-UHFFFAOYSA-N 459.506 3.233 0 40 JGAB COc1ccc(C(=O)Nc2cccc3cccnc23)cc1S(=O)(=O)NCCc1ccccn1 9783479 KRYIKGCONBICNY-UHFFFAOYSA-N 462.531 3.412 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)o2)cc1OC 10220726 BYMKPRJJFGERHM-UHFFFAOYSA-N 498.517 3.420 0 40 JGAB COCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 10300390 JNBRGEFFJXREIE-UHFFFAOYSA-N 461.367 3.268 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10338018 NRUJFVRJSZOFES-CYBMUJFWSA-N 484.958 3.245 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2cc(Cl)cc(Cl)c2oc1=O 10386846 HLZRQWITKDRGAY-UHFFFAOYSA-N 483.329 3.373 0 40 JGAB Cc1cccc(-c2nnc(S)n2CC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1 11077546 NBAHGUROEGBURU-UHFFFAOYSA-N 451.600 3.113 0 40 JGAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CCC(=O)NC(=O)NCc3ccccc3)C2=O)cc1 11381571 XCGFKXPEOZWWQW-VWLOTQADSA-N 450.539 3.167 0 40 JGAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 11997877 WLGMXRDDZBJSKS-UHFFFAOYSA-N 498.888 3.235 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 12542763 TWIOTPHCMLSYFO-CECIIDMHSA-N 476.639 3.482 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 12703718 IOSDEIRPARWUJL-QHCPKHFHSA-N 490.520 3.373 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 12709843 NUUZMQLVLNDEJJ-RUQXJDCSSA-N 491.560 3.133 0 40 JGAB CCOC(=O)C1=C(COC(=O)C[C@](O)(c2ccccc2)C(F)(F)F)NC(=O)N[C@H]1c1cccs1 12925429 YNLIPRJKGBXJIL-RXVVDRJESA-N 498.479 3.303 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 12985936 BXWLPYSZXPQFMH-DEOSSOPVSA-N 467.591 3.101 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13001324 HYMHMBWFSVFNQM-SFHVURJKSA-N 499.589 3.014 0 40 JGAB O=C(CCn1[nH]c(=O)ccc1=O)Nc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2s1 13112977 LVMJBPHLUHNKKG-UHFFFAOYSA-N 467.454 3.317 0 40 JGAB CC(=O)Nc1ccc(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)cc1 13495605 XDOOVORYSSTSSW-UHFFFAOYSA-N 467.323 3.416 0 40 JGAB CCOc1ccccc1N1CCN(CC(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)s2)CC1 13562868 VHZJPUBHDPALEZ-UHFFFAOYSA-N 483.594 3.382 0 40 JGAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)N[C@@H](C)c3ccccc3)CC2)cc1 13653668 PZBYXDILHXZJGB-YMISUZCDSA-N 471.623 3.073 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 14014214 UXQCGCAOWPKWTJ-NDEPHWFRSA-N 485.540 3.454 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 14136522 XSTUANQJHBXLBC-IBGZPJMESA-N 488.587 3.250 0 40 JGAB Cc1ccc(F)c(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019047 PMCNNHCTEIWJRD-AWEZNQCLSA-N 455.515 3.480 0 40 JGAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)Nc1ccccc1 15185773 RAMCSSXAXDONJC-ZDUSSCGKSA-N 487.361 3.198 0 40 JGAB Cn1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 15575842 BVTNQUGYUDQZIM-UHFFFAOYSA-N 450.870 3.132 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1 15808702 XTRCKHZYUUWKMX-AWEZNQCLSA-N 486.015 3.192 0 40 JGAB COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C 16044043 LRDLEZGEBSAMKL-UHFFFAOYSA-N 498.649 3.159 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccccc1)S(C)(=O)=O 20459758 ITDYICSKWGYBTM-OAQYLSRUSA-N 488.591 3.066 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1Cl 20493741 NMCYGBDDNIYJIT-QGZVFWFLSA-N 473.334 3.336 0 40 JGAB CCCn1c(COC(=O)c2ccc(N3CCCC3=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 22026610 KYHNRHICAKIJKN-UHFFFAOYSA-N 484.578 3.180 0 40 JGAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1N=C(c2ccco2)C[C@H]1c1ccco1 22783332 DBFKRKWVVMTTHE-FQEVSTJZSA-N 462.506 3.097 0 40 JGAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(F)cc1F 22789552 YGAAHRGRCVORLL-OAHLLOKOSA-N 450.917 3.052 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(CCOc2ccccc2)CC1 23641896 IEMKNQRDPGEWBJ-UHFFFAOYSA-N 491.613 3.275 0 40 JGAB CCCn1c(CCC(=O)NCCc2nc(C)cs2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 24773778 APPXHTCIODFPPP-UHFFFAOYSA-N 489.667 3.287 0 40 JGAB CC(C)CCn1c(=O)c2ccccc2n2c(CN3CCN(C(=O)c4ccccc4)CC3)nnc12 25777267 XGAQPWCWIAUTDB-UHFFFAOYSA-N 458.566 3.048 0 40 JGAB COC(=O)c1ccccc1-n1ncc(N2CCN(Cc3ccc(OC)cc3)CC2)c(Cl)c1=O 29394824 ZIPBHROUHZAPKV-UHFFFAOYSA-N 468.941 3.003 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N1CC(=O)Nc2ccccc21 32774363 BZKODRYHOQXCPZ-QGZVFWFLSA-N 493.541 3.042 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)n3nc(CC)sc3n2)[C@@H]1c1ccc(OC)cc1 32776227 DQYQMFHOHVYUKN-GCJKJVERSA-N 484.578 3.155 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)Cc3cccs3)C2=O)cc(OC)c1OC 33779599 LWDQIRXCKKLRCE-GZTJUZNOSA-N 462.549 3.169 0 40 JGAB COc1cc(OC)cc(C(=O)N2[C@H]3CCCC[C@H]3NC(=O)[C@H]2CC(=O)Nc2cccc(C)c2)c1 36007486 YSEJRABLWRTTQZ-XPWALMASSA-N 465.550 3.293 0 40 JGAB CC[C@@H](C)NC(=O)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 40121971 WYKBUKIDEWGPSB-XLIONFOSSA-N 475.586 3.071 0 40 JGAB Nc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)ncc1S(=O)(=O)c1ccc(Cl)s1 45925084 GBAJCUXDEBHVDG-UHFFFAOYSA-N 498.995 3.109 0 40 JGAB CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O 54360590 UFPGRJNVVIZTMN-GRSHGNNSSA-N 451.479 3.362 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)CC1)Nc1ccccc1Cl 57292092 RZHIPOFUXVELGD-HXUWFJFHSA-N 457.958 3.294 0 40 JGAB CC(C)n1nnnc1SCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57315403 ZEDGBSHJNSJWRR-UHFFFAOYSA-N 451.600 3.307 0 40 JGAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)NCc1ccccc1Cl 57428963 ZDYWOGUCBDNBHZ-UHFFFAOYSA-N 461.877 3.462 0 40 JGAB O=C(c1n[nH]c2ccccc12)N1CCN(Cn2nc(-c3cccs3)c3ccccc3c2=O)CC1 58315816 KCAKIDXAEOLOHW-UHFFFAOYSA-N 470.558 3.417 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 61943400 VXWVVPHDXJXFQB-UNKHORCTSA-N 451.910 3.088 0 40 JGAB O=C1C[C@@H](NCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)N1c1ccc(Cl)cc1 95483177 ZZKBZEKMCOFYAP-OAQYLSRUSA-N 461.393 3.427 0 40 JGAB O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97998112 UFZDNNXVPJKTTC-SFQUDFHCSA-N 477.464 3.288 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 101166545 WYYXNWXNHNQWST-IRXDYDNUSA-N 476.718 3.343 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 139346309 SYIJIUKNCWWMDI-UHFFFAOYSA-N 476.920 3.462 0 40 JGAB Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 216354391 KLMROBZLKOTRHF-JOCHJYFZSA-N 496.633 3.098 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222962029 FUHIONRQQFCKGM-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223102010 UDTUHDMNSHBLKV-RTBURBONSA-N 477.602 3.232 0 40 JGAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114490 LGWTZPWJKHKHHC-QFIPXVFZSA-N 494.057 3.088 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1nnc(SCc3ccccc3)s1)CN2S(C)(=O)=O 223182079 KVMGUVKKHRHBAZ-KRWDZBQOSA-N 476.605 3.305 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 223219302 GVANJNGRCGZYMZ-UHFFFAOYSA-N 472.607 3.348 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224150731 QTKZKVPFIJWPNE-OAQYLSRUSA-N 459.612 3.013 0 40 JGAB O=C(CN1C(=O)c2cccc3cccc1c23)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224372472 QVASXUOHNUZDGF-UHFFFAOYSA-N 493.585 3.170 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)s1 224553748 RBWOBUFBWRRRCP-UHFFFAOYSA-N 478.577 3.165 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)cc1OC 224674627 JWPKSUABGOVRTE-UHFFFAOYSA-N 485.400 3.329 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224715777 RFZNSWBWWDPDHB-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225484441 YGDDYOVZQLWYBT-NRFANRHFSA-N 473.639 3.320 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)CC1 226081451 OQCPLWUFFAEESV-UHFFFAOYSA-N 499.633 3.208 0 40 JGAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)ccc21 226094822 APYXKXZQLQNXLR-UHFFFAOYSA-N 465.535 3.335 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253486860 AHCFMHQXOHBPPB-WCIQWLHISA-N 480.318 3.055 0 40 JGAB COc1ccccc1-n1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc2c1=O 257198582 CUWNACGZFDVPHO-RBUKOAKNSA-N 467.525 3.421 0 40 JGAB CC(C)n1nccc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257301420 RYJPJUWHGLIZRJ-DEOSSOPVSA-N 477.005 3.016 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260941181 RHMWUIMAWCTXJO-GOSISDBHSA-N 466.625 3.131 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCC2 408602029 BXCPKNRSDAMBPU-UHFFFAOYSA-N 450.582 3.435 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O 408629639 FMHSFEKUKTVDQR-ZDUSSCGKSA-N 470.503 3.180 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408664879 PPPJBQAENOIKHA-DODAUVCRSA-N 460.486 3.192 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 409118265 SYXRELLDPYLJML-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB CN(C)CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574189 IECPFDWSUPFTMX-UHFFFAOYSA-N 493.652 3.285 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)c1 2625151 QZWNEOCXPAQDMJ-KRWDZBQOSA-N 487.651 3.482 0 40 JGAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCCC3)nnc12 3473578 ZICMJEVNIZQLQY-UHFFFAOYSA-N 463.563 3.206 0 40 JGAB O=C(O)CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@@H]3C2)CCCC1 4222693 ZYKWNGZJAIBJFN-FQEVSTJZSA-N 481.574 3.445 0 40 JGAB biogenic,in-vitro O=C(O)C[C@H](C(=O)O)c1ccc(OCCCCOc2ccc([C@H](CC(=O)O)C(=O)O)cc2)cc1 5221139 BECUWYXLSJSOBH-PMACEKPBSA-N 474.462 3.210 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 8704874 GEWMCVVHNZUTLG-HSZRJFAPSA-N 488.654 3.477 0 40 JGAB CCN1C(=O)[C@H](NC(=O)C(=O)N[C@H](C)Cc2c[nH]c3ccccc23)c2cc(Br)ccc21 8764266 FEKHQPLLQYRLKQ-ZUOKHONESA-N 483.366 3.202 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8818884 RHJCNONRUZIWBT-PPLYNBDISA-N 488.565 3.389 0 40 JGAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)C1=O 8944097 MCWISNMGCNTHKN-QHCPKHFHSA-N 462.535 3.049 0 40 JGAB COCc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)sc2cccc(F)c12 8988619 ZWPRVCXVXIZKMV-UHFFFAOYSA-N 480.539 3.166 0 40 JGAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 9075708 BSFVOERALJXLNR-WMZOPIPTSA-N 456.296 3.055 0 40 JGAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9244535 WZJWEAAUXOYDRU-OAHLLOKOSA-N 475.548 3.218 0 40 JGAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nc2ccccc2c1=O 9439110 UVIWKKNAHZYXFA-UHFFFAOYSA-N 480.999 3.051 0 40 JGAB CN1C(=O)N(C)[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)[C@@H]1NC(=O)NC12CC3CC(CC(C3)C1)C2 9498150 GFQQGQJHXRXVBO-GUCKSXLPSA-N 498.672 3.172 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4OC)CC3)cs2)cc1OC 9573724 DZOVIIXBGZQKIF-UHFFFAOYSA-N 496.589 3.313 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NC[C@H]4CCCO4)nc3c2)cc1 9715727 DBHZSSXXLJUWTB-MRXNPFEDSA-N 477.564 3.025 0 40 JGAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9791710 IKWJDUVRLQXSMA-UHFFFAOYSA-N 476.580 3.255 0 40 JGAB CCn1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(=O)c2ccc(C)nc21 9820015 RXQPHYVSOBJIHA-UHFFFAOYSA-N 474.970 3.415 0 40 JGAB Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c1C 9881849 UPLOYDKPSPFQRX-UHFFFAOYSA-N 458.492 3.021 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2nnc3ccccn23)c1 11546407 UQJMOZZMKOYODR-UHFFFAOYSA-N 499.980 3.189 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(/C=C/c2ccccn2)c1)N1C(=O)c2ccccc2C1=O 12108288 IRNSKJYRFLGDPW-MDRMPYQZSA-N 489.553 3.290 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)cc1 12479348 LKDUJNXXCJORCX-QGZVFWFLSA-N 459.616 3.356 0 40 JGAB C[C@H]1CCc2c(sc3nc(COC(=O)CNC(=O)c4cccc(Br)c4)[nH]c(=O)c23)C1 12530249 ASHQHAIFDVGPMR-NSHDSACASA-N 490.379 3.345 0 40 JGAB C[C@@H](OC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12548619 QHRQQEDRRLQHLX-CYBMUJFWSA-N 464.927 3.267 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(c2ccc(Cl)cc2)CCC1 12752566 VECVVPIRZGAKIS-UHFFFAOYSA-N 464.971 3.430 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc(Br)cc2F)c(=O)[nH]c1=O 12924072 KEPXBWMOVOJMTN-UHFFFAOYSA-N 479.306 3.261 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12984536 WLGXIPKQZFUSKU-UHFFFAOYSA-N 462.543 3.046 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1 13117400 VBRYMBSVSVLARS-UHFFFAOYSA-N 461.547 3.211 0 40 JGAB O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 13132842 XGPDDKSVSJCZLH-QGZVFWFLSA-N 476.348 3.385 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccc(F)cc1 13501298 WWUFKZIROPGBRS-UHFFFAOYSA-N 452.461 3.428 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 13690824 PPNOGQPXGWHCFS-UHFFFAOYSA-N 456.402 3.072 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)cc1 14396475 AQMVCUBXEIAQCH-UHFFFAOYSA-N 462.524 3.167 0 40 JGAB CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCCN3CCOCC3)no2)cc1 15673700 DGTIBGFUYKPZLF-VXKWHMMOSA-N 468.642 3.246 0 40 JGAB biogenic,in-vitro Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCO5)C3=O)c2)cs1 16680210 RXYHKMGAWSBQRS-XMMPIXPASA-N 478.530 3.295 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccncc3)c12 16992784 QZKRZSRVKYVIQV-LJQANCHMSA-N 479.537 3.230 0 40 JGAB CCCN1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19503437 JRJWUHQLKSALPZ-HSZRJFAPSA-N 465.602 3.145 0 40 JGAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1 20859237 WYABWJOYWBOCCI-UHFFFAOYSA-N 450.476 3.273 0 40 JGAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4cccc(C)c4C)CC3)nc2s1 21884459 NEOQIXAASIIZLN-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1OC 22256719 RGWNIYHRLQCZCA-UHFFFAOYSA-N 453.904 3.237 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1 22264985 GOFOOHFFKCPEAM-SNVBAGLBSA-N 464.712 3.250 0 40 JGAB Cc1ccc(-c2csc3nc(CN4CCCN(CC(=O)NC(C)(C)C)CC4)[nH]c(=O)c23)s1 22928446 CSVLFUQOSRSOGT-UHFFFAOYSA-N 473.668 3.444 0 40 JGAB C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)N(C)Cc1ccccc1 23561259 WJQBCAWLMLQHMU-CYBMUJFWSA-N 451.552 3.244 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)CC1 24864140 NACTXEFHXYIIAM-MRXNPFEDSA-N 451.976 3.072 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)NC(C)C 26112300 UNEOSFUTVGOULA-UHFFFAOYSA-N 466.003 3.306 0 40 JGAB O=C1Nc2ccccc2C[C@H]1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 27295435 JPTXFHQFVVNUIO-MOPGFXCFSA-N 460.534 3.022 0 40 JGAB Cn1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)n1 29954835 DGTFLHWEYZFIHD-INIZCTEOSA-N 453.351 3.255 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCO3)c(Br)c1 30379257 BALQZMVCIHVFAQ-LLVKDONJSA-N 456.314 3.394 0 40 JGAB Cc1nonc1CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32100776 UYXWBPAHLCXZKM-DEOSSOPVSA-N 461.522 3.382 0 40 JGAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(NC(=O)[C@@H]4CCCO4)cc3C(F)(F)F)ccc21 32932377 MGZWGSATXMJTGB-INIZCTEOSA-N 485.440 3.069 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 33040266 KLLKFQXZQKPNAF-YESZJQIVSA-N 461.550 3.190 0 40 JGAB COC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(=O)Nc4c2ccc(C)c4C)N2CCC[C@H]32)sc(C)c1C 33919099 KEXIBPOVFPQKCC-SCNJEZMNSA-N 493.585 3.200 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1 35396714 SCYYGYYPZSFEFU-UHFFFAOYSA-N 468.531 3.032 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1ccc(Br)cc1 36425559 ZYFLDPISPFNSDN-LSDHHAIUSA-N 473.371 3.472 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]12 40205440 TZMMGIJYLMFQJV-CJXZMUHOSA-N 484.599 3.083 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3CCN(c4ccc(O)cc4)CC3)[C@H](c3ccco3)C2)cc1 57296715 YGXCPYAKQNBHKE-DEOSSOPVSA-N 460.534 3.494 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59459686 UQZWEUDELVKLQS-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)c1 62569653 IHIZNFONAZJQGW-RMKNXTFCSA-N 482.942 3.046 0 40 JGAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 64985306 HZIJYKQMEHCSTQ-JOCHJYFZSA-N 454.504 3.299 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 68832086 BYGOUZZXMQCPLO-PGRDOPGGSA-N 499.011 3.289 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)COc2ccc(I)cc2)c1 72331012 TWHDLETXZDEUIZ-UHFFFAOYSA-N 453.232 3.055 0 40 JGAB C[n+]1cc([C@@H](O)c2ccccc2)n(CCCCCCn2cc([C@H](O)c3ccccc3)[n+](C)c2)c1 95115838 YSSUOBMMTUGPEO-IZLXSDGUSA-N 460.622 3.363 0 40 JGAB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)NCC(F)(F)F)c2)C1 102380987 YQOSWQKXNORESV-MGPUTAFESA-N 476.517 3.111 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223115733 UWLFAGDFVOQGGV-JKSUJKDBSA-N 499.555 3.202 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223582878 SGOPYJXNBAWZIN-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223588020 LGBONIWQGPPXEE-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1OC 224174314 MOJDAVOWUZZPPJ-HNNXBMFYSA-N 470.975 3.015 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224239523 HOSLQYKFRCEEMT-JOCHJYFZSA-N 473.639 3.267 0 40 JGAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224836437 AACFUNXWDLVKCB-QGZVFWFLSA-N 465.566 3.469 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225052594 OHYGIUWMUIKKKA-LJQANCHMSA-N 494.057 3.400 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 225118631 CEIBDNBJCSNYLQ-UHFFFAOYSA-N 491.591 3.039 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-n1cnnc1 225524612 JMWKUOOVBJLGGC-ZEQRLZLVSA-N 486.605 3.404 0 40 JGAB CC1(C(=O)N2CCC[C@@]3(CC2)CN(Cc2ccccc2)C(=O)O3)CCN(c2ncccn2)CC1 257267039 MFSJESXVYMTVBH-AREMUKBSSA-N 463.582 3.487 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 260899853 QLMZPBHEWAQLGW-LLVKDONJSA-N 469.972 3.055 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261024594 WIVARJRZOBODKB-SFTDATJTSA-N 473.639 3.256 0 40 JGAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 408596015 MGUQKIUCOPMQCD-OAHLLOKOSA-N 471.558 3.422 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc2ccccc12 408626872 XYKWMBYHCJLLPJ-LJQANCHMSA-N 481.574 3.153 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)Cc1ccccc1 408636861 VCHMULPXOTXCQZ-UHFFFAOYSA-N 459.955 3.251 0 40 JGAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409216486 LUBGYIJAIXCSCI-STZFKDTASA-N 480.546 3.157 0 40 JGAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nccs1 409334295 WUIPWKIVWYEGHR-UHFFFAOYSA-N 457.368 3.239 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCCn1ccnc1 585281681 OXMWBCCGPFCSNG-SVBPBHIXSA-N 499.583 3.185 0 40 JGAB Cc1cccc(-c2cccc(CNC(=O)N3CCC(C(=O)N4CCC(C(N)=O)CC4)CC3)c2)c1 588694551 FEFWNMQDSPXITM-UHFFFAOYSA-N 462.594 3.308 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ncccn3)CCO2)C1=O 643555708 DDDYCDUOFLTQCX-AREMUKBSSA-N 466.582 3.122 0 40 JGAB O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N1CCN(c2ncccn2)CC1 643576138 WTKBWEAFNGZYRP-UHFFFAOYSA-N 488.592 3.377 0 40 JGAB O=C(NCCCO)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643584233 YNJIPIHTXUUXEY-UHFFFAOYSA-N 453.583 3.265 0 40 JGAB CN1CCN(CCOc2ccc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)n3)cc2)CC1 1620466171 VBCYJJKMQYWAIU-UHFFFAOYSA-N 455.559 3.307 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(NC(=O)N3CC[C@H](c4ccccc4)C3(C)C)c2)CC1 1667700126 JVTVCWZQTCUGDG-JOCHJYFZSA-N 456.612 3.423 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)C1 1325252 ONRIONVYEHXFDN-MRXNPFEDSA-N 478.940 3.245 0 40 JGAB COC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)o1 2646324 VPFKGPUNQFFZBF-UHFFFAOYSA-N 459.476 3.257 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)sc(C)c1C 3316139 XGTVDSGQHOSLQS-UHFFFAOYSA-N 461.569 3.253 0 40 JGAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O 3402986 DVLYLMAXWMLFIC-RXFWQSSRSA-N 465.550 3.259 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)cc1OC 3528816 CQNXWNLVQIODNF-UHFFFAOYSA-N 469.611 3.425 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6075059 PQLSNEDYODTDAR-NRFANRHFSA-N 480.500 3.350 0 40 JGAB C[C@@H](NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2ccccc2)cc1 8897479 OKKQLHBZRIVFFP-LJQANCHMSA-N 465.575 3.177 0 40 JGAB CCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 8927748 DHTADZTVOBESDV-GOSISDBHSA-N 472.519 3.410 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N(CC(C)C)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1C 8943249 PIGCXURLRMDXOI-IBGZPJMESA-N 487.647 3.414 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)sc2c1CCC2 9127966 JBUJNJCMEBXCLK-UHFFFAOYSA-N 483.546 3.247 0 40 JGAB Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9223611 NNAQTZMJLNHHHQ-GOSISDBHSA-N 478.940 3.287 0 40 JGAB CC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9297696 GTMXLHRPXOWEHY-UHFFFAOYSA-N 492.333 3.157 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O 9337438 VLPCWJPNHBOMMZ-SANMLTNESA-N 457.534 3.384 0 40 JGAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)c1 9412873 SUQDECLUVNKZMP-HNNXBMFYSA-N 486.550 3.427 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cccnc3Nc3ccccc3OC)nc2c1 9464382 VGGIOPQUBTYUBJ-UHFFFAOYSA-N 460.446 3.214 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 9465242 UWSNGBLRMDFSKE-UHFFFAOYSA-N 479.514 3.121 0 40 JGAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCCc3ccccc32)c2ccccc21 9519554 WZVRHUNXAMXROR-UHFFFAOYSA-N 467.591 3.263 0 40 JGAB O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1ccc(I)cc1 9545235 DSSOZTMXUCZMMJ-UHFFFAOYSA-N 462.169 3.122 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(S[C@@H](C)C(=O)Nc2nccs2)n1C 9614959 CVHSDEBGUCTRGL-BLLLJJGKSA-N 488.595 3.247 0 40 JGAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 9714689 XZKUTVYQCLOHTE-YADHBBJMSA-N 451.567 3.430 0 40 JGAB C[C@H]1Cc2cc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1S(C)(=O)=O 9950013 FHFGLKAYCSRUER-AWEZNQCLSA-N 472.592 3.096 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccccc1 10450040 NRSQLFGUSHRYSU-UHFFFAOYSA-N 466.003 3.146 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCCCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 11998739 RGJIBBOHSHPWQD-LJQANCHMSA-N 461.609 3.162 0 40 JGAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccccc21 12556329 BJTQJZVRLPJESN-UHFFFAOYSA-N 462.369 3.088 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccncc1 12652816 UHIFSXAPXGDUNR-UHFFFAOYSA-N 451.556 3.247 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O 12859576 GHAATYJYPKSCGX-UHFFFAOYSA-N 454.527 3.394 0 40 JGAB O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 13074472 PTTOTRUALKVVEE-HXUWFJFHSA-N 462.955 3.164 0 40 JGAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)s1 13163714 WGNRRHHZRFBZBY-VWLOTQADSA-N 461.543 3.257 0 40 JGAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14169554 TYZJWWFUJWGNJZ-QHCPKHFHSA-N 471.604 3.087 0 40 JGAB CCOc1ccc(N2C(=O)C[C@H](N3CCC(N4CCN(c5ccc(F)cc5)CC4)CC3)C2=O)cc1 14944089 GHINGAHOSBYICI-VWLOTQADSA-N 480.584 3.143 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 19597393 RTCAMQLJEMZKIB-UHFFFAOYSA-N 470.570 3.094 0 40 JGAB COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC 20109236 KCURKGYUBIRHMS-UHFFFAOYSA-N 480.565 3.302 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20492335 KKRPJBDKBZQVLL-NRFANRHFSA-N 469.607 3.427 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 22247056 OSMYLHCHINYKRI-QHCPKHFHSA-N 485.556 3.203 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 22248875 ILQKYQNDQUZBAJ-UHFFFAOYSA-N 480.030 3.094 0 40 JGAB CCOc1ccc(OCCOc2ccc(CN3CCN(CC(=O)NC4CC4)CC3)cc2OCC)cc1 22928665 VWYAGNZTZGLBPF-UHFFFAOYSA-N 497.636 3.338 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccco1 23642453 RVCAPECRYXOISB-QHCPKHFHSA-N 481.980 3.497 0 40 JGAB COc1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cc(C)no2)(c2ccccc2)CC1 24421379 DGNPDUXWAOSJOJ-UHFFFAOYSA-N 470.547 3.458 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)O)c3c(C)[nH]c4ccccc34)CC2)cc1 32096361 IBDJSUMBGNTHQU-JOCHJYFZSA-N 457.552 3.007 0 40 JGAB COc1ccc(-c2c(C(=O)O)sc3c2N=C(O)C[C@]32C(=O)N(CC(N)=O)c3ccccc32)cc1 32100894 UEVOTWREGDCTNE-XMMPIXPASA-N 477.498 3.232 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c1 32125432 LHAAGQQFKXGNTF-UHFFFAOYSA-N 470.595 3.135 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccc3[nH]c(C(F)(F)F)nc3c2)CC1 32934525 KVERIFPVFIOHNH-UHFFFAOYSA-N 488.514 3.393 0 40 JGAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2CCCN21 35851698 IYXAXQFEQXKVPG-MTXNFPGFSA-N 480.362 3.443 0 40 JGAB COc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C(=O)C4CC4)CC3)o2)cc1 40488422 FCMGNNRROIVBCL-UHFFFAOYSA-N 485.537 3.381 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc(=O)n(Cc2ccccc2)n1 58268445 KVTGLFOSHGJOSZ-RTWAWAEBSA-N 452.555 3.296 0 40 JGAB CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(Br)c(C)c3)c(=O)c2=O)cc1 67256153 RFLVVGZZUABERB-UHFFFAOYSA-N 458.312 3.108 0 40 JGAB COC(=O)c1nc(NC(=O)[C@H](C)n2nnc3ccccc3c2=O)sc1CCc1ccccc1 72402439 WWQQKYZXXPJZRI-AWEZNQCLSA-N 463.519 3.020 0 40 JGAB C[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 100150919 TVYBJYJBYWOVPY-HUDHWQHISA-N 451.526 3.222 0 40 JGAB O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NC(=O)NCc1ccco1 101633961 HEPUMPQVNLNTNM-RCRDTURJSA-N 453.333 3.273 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 111881198 OXOSMTNMNYRAQM-HNNXBMFYSA-N 478.423 3.417 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1 138772134 HUAPWBNFNNCSQM-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222828945 SFWLYSSQMIZERN-HXUWFJFHSA-N 495.601 3.054 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223012823 DCZIYCTWBWUBGP-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)cc1N1CCCC1=O 223606191 PNGJZVIKXCRJQD-UHFFFAOYSA-N 470.551 3.474 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225186623 QIQQGGSTRWSGTJ-HSZRJFAPSA-N 473.639 3.258 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225435753 DCJMNVKOAAUMLS-QHCPKHFHSA-N 487.666 3.446 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 225582113 FBUGSQRJZUIKEK-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB CCOc1ccc(-c2noc(CNC(=S)Nc3cccc(N(C)S(C)(=O)=O)c3)n2)cc1 225831602 HOHYRWDZXKXDGT-UHFFFAOYSA-N 461.569 3.018 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 231643492 ADXRQEPQUMLPQE-FZONSQQESA-N 460.502 3.080 0 40 JGAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCOCC1 257224901 FDWGQOVAYBTTIB-XMMPIXPASA-N 494.560 3.064 0 40 JGAB CC1(C)CC2(CCN(CC(=O)Nc3ncc(Cc4ccccc4F)s3)CC2)CN1S(C)(=O)=O 257262033 LJTBPXNMFTWXPB-UHFFFAOYSA-N 494.658 3.338 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260720595 HCASAMAEDGVXPQ-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260752627 DDHVHFCBWBJXJR-LJQANCHMSA-N 489.638 3.102 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)CC1 408636689 SWRRHGHOGUDHPC-UHFFFAOYSA-N 488.606 3.078 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c(OC)c1 408660282 NJBKBCXZGFHSQF-MWWDPVSPSA-N 478.501 3.035 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1 408664249 YZJLNVFKRFQDKG-JOCHJYFZSA-N 485.540 3.189 0 40 JGAB Cc1c(N(Cc2ccc(Br)cc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 408680196 PKRPBLXDKNOTFV-UHFFFAOYSA-N 450.358 3.213 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1O 409113148 GSIYZFSTRIXCHZ-LZYBPNLTSA-N 474.311 3.393 0 40 JGAB Cc1ccc(C)c(OC[C@@]2(O)CN(Cc3cccc(OCCCN4CCCC4=O)c3)CC[C@@H]2O)c1C 585286662 HJKXHIRJKROVPF-WNJJXGMVSA-N 496.648 3.380 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ncccn3)CCO2)C1=O 643555709 DDDYCDUOFLTQCX-SANMLTNESA-N 466.582 3.122 0 40 JGAB Cc1nc(CN2CC[C@]3(CN(C(=O)c4cc[nH]c4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548269 WWVAXCAAULEUCM-AUSIDOKSSA-N 452.584 3.216 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 894274 IBXINOBQCCUEQB-GOSISDBHSA-N 467.547 3.483 0 40 JGAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(N2CCOCC2)cc1 3249341 UQWCHTIYPXLWPG-UHFFFAOYSA-N 487.965 3.303 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 3410383 XQPHMCOIIHQRPP-ZHACJKMWSA-N 486.544 3.314 0 40 JGAB Cc1ccc(SCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 3766884 JXMCZEJCHRVLSJ-UHFFFAOYSA-N 453.543 3.134 0 40 JGAB COc1cc(NC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)cc(OC)c1OC 4791871 XAQSRGOAWBWAMK-UHFFFAOYSA-N 475.501 3.211 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1 6245111 UOXZDZQPUXFHBD-FQEVSTJZSA-N 480.594 3.078 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)c(Cl)c3)n2)cc1 7060421 RCGOVAJXJZEPOO-UHFFFAOYSA-N 486.935 3.233 0 40 JGAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)n1 9302543 UMULVDUNEBLQOJ-LBPRGKRZSA-N 465.004 3.325 0 40 JGAB CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9435869 KXGYQSREKDUBRT-UHFFFAOYSA-N 450.919 3.483 0 40 JGAB CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9464167 FJZRQYBYMBXUJT-UHFFFAOYSA-N 490.578 3.179 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 9545480 BYWROYWLHAJWCT-UHFFFAOYSA-N 468.959 3.411 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9548519 GXHCOTDCDXFYKB-UHFFFAOYSA-N 478.549 3.418 0 40 JGAB C[C@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(S(N)(=O)=O)cc1 9671140 HGBJPNPRRYUHPP-KRWDZBQOSA-N 461.547 3.132 0 40 JGAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 9952864 VFHGVOPSOPTNQU-YWZLYKJASA-N 489.575 3.335 0 40 JGAB COCCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 11019161 CQVQSCXUSXFALA-GOEBONIOSA-N 492.667 3.480 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496765 OCHVHNHWMZKXQV-VKDGWMQASA-N 450.491 3.406 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12599391 OJQRLILNLSVOJV-IBGZPJMESA-N 490.582 3.064 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(C)cc3)n2)cc1OC 12704866 WLYJVCLNGLIQDG-UHFFFAOYSA-N 492.580 3.148 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(Br)cc1 12812742 HUINSQYPPRERRJ-KBXCAEBGSA-N 467.385 3.397 0 40 JGAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 12974426 KMBOSMBZNLRWJO-MHZLTWQESA-N 488.544 3.103 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cs1 13112952 BSCUVZAFZCOYLU-OALUTQOASA-N 453.520 3.212 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13120899 IGIZTIKOTLRDHS-IBGZPJMESA-N 497.573 3.484 0 40 JGAB CC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1 13505537 URKAFBSFXMMWGB-OAQYLSRUSA-N 454.550 3.345 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 13506460 IKKXPVUBFZCJIJ-HXUWFJFHSA-N 463.625 3.205 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13508416 FVYCZBWQWXVMOG-RUZDIDTESA-N 475.549 3.487 0 40 JGAB O=C(COc1ccc(Cl)cc1Br)N1CCN(S(=O)(=O)c2ccccc2)CC1 15905811 UNLBAVZASJWKDN-UHFFFAOYSA-N 473.776 3.014 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 15958621 GZXPTFUWONXIAV-ZDQHKECQSA-N 455.624 3.500 0 40 JGAB biogenic Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(Br)cc21 16363831 GFAGQEBSGLWJRW-UHFFFAOYSA-N 450.358 3.319 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)Cc2cc(Br)ccc2OC)C1=O 17957544 XYUNMPHREFCEAQ-JOCHJYFZSA-N 474.355 3.273 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCC1(N2CCCCC2)CCCCC1 22793673 WWWSZMRDVZQQGG-UHFFFAOYSA-N 490.092 3.201 0 40 JGAB COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1 24083297 YUIDTUJYJHYPSO-CYBMUJFWSA-N 474.457 3.028 0 40 JGAB C[C@H](NC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1)c1ccc(-c2ccccc2)cc1 29097841 HUPNFRYZHMROQE-SFHVURJKSA-N 465.575 3.329 0 40 JGAB C[C@@H](OC(=O)c1cc2ccc(F)cc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32739674 CUEWPCBNIFICHS-CQSZACIVSA-N 492.550 3.245 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(OC(F)F)cc1 32969018 KPYYUOCBLVVMTG-GOSISDBHSA-N 456.467 3.001 0 40 JGAB COc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C)OCO5)n2)cc1OC 33279700 VNOJBOTXMSGESQ-UHFFFAOYSA-N 454.464 3.022 0 40 JGAB C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34690791 AVKGUSIYSWFWQS-GDNBJRDFSA-N 461.268 3.486 0 40 JGAB O=C([C@H](c1ccccc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCC1 35355067 SWCTVRNSOHOSHW-DEOSSOPVSA-N 477.996 3.372 0 40 JGAB CCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)cc1OC 35648499 RDNZSVQCHDTNLS-XDUBLRSXSA-N 453.538 3.393 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 43732703 JTXZFCOBEYXRAY-CDLOMYRSSA-N 474.520 3.227 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCCC1 57504440 PCGRUTRWCVYFNZ-UHFFFAOYSA-N 452.902 3.315 0 40 JGAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NCc5ccc(F)cc5)c(=O)n4ccn3n2)cc1 67290737 ZXVNZEXGBSAJEZ-UHFFFAOYSA-N 488.523 3.445 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CC=C(c2ccccc2)CC1 72329725 LOATUGQLDHLPDB-UHFFFAOYSA-N 485.500 3.108 0 40 JGAB CCN(C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)c1ccccc1 72332009 PCVLGKZCNBKDFP-UHFFFAOYSA-N 488.544 3.021 0 40 JGAB CNC(=O)CN1CCN(CC(=O)c2cc(C)n(C(c3ccccc3)c3ccccc3)c2C)CC1 96311035 XAEZHKKUQRAENG-UHFFFAOYSA-N 458.606 3.289 0 40 JGAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)C1=O 96493167 GHLQPVJFQLYLEU-JKAJJUHYSA-N 478.505 3.442 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)cc1 100398919 REDVOSHNOKUOBM-MQNAVGNWSA-N 474.513 3.499 0 40 JGAB COc1cc(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 100901839 CBBOUIXHCMKMSE-QGZVFWFLSA-N 453.944 3.195 0 40 JGAB Cn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)c1ccc2c(c1)OCCO2 101160785 XVKUBUUZZNGBGS-UHFFFAOYSA-N 453.520 3.313 0 40 JGAB COc1ccccc1[C@H](CNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O)N1CCCC1 105535175 VCDDMTCDIRIOAN-SBUREZEXSA-N 457.596 3.108 0 40 JGAB COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223152679 QAEBSWMKDLISLC-DNQXCXABSA-N 463.607 3.186 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223262454 XVYWTXGGBGCONY-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc21 223353104 MFNJKAQKFTUNJX-QPJJXVBHSA-N 451.592 3.005 0 40 JGAB CC(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl 223799778 FXXKPGOUUDEHAB-UHFFFAOYSA-N 480.030 3.208 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224151110 GQCGLOSZVZHDJE-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225001788 XZKVWWVJUCOBIA-SFHVURJKSA-N 465.550 3.015 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)ccc21 225089170 UJBKZRLTMQAUBF-UHFFFAOYSA-N 457.936 3.280 0 40 JGAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225292121 ASTRVXANWSIRSJ-BJKOFHAPSA-N 495.605 3.300 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1c2ccccc2C[C@@H]1C 225583982 INPHMEYZCNYPRE-FDDCHVKYSA-N 459.612 3.197 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 248242082 OVPDZABTUZMGJQ-UISAILPVSA-N 484.599 3.019 0 40 JGAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 254871214 SLVMWNQJQJUPCG-NRFANRHFSA-N 495.582 3.428 0 40 JGAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 257253381 JYQVQCVQSOUPEQ-UHFFFAOYSA-N 458.914 3.344 0 40 JGAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC[C@@H](Cc2cn3ccnc3cn2)CC1 257283326 OXVFKFSNCIKSIR-HXUWFJFHSA-N 461.566 3.216 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260730439 JGRUXMTYDAPVOU-GOSISDBHSA-N 480.030 3.356 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408547992 BLEQGPBRZFRXTE-RQZCQDPDSA-N 488.880 3.082 0 40 JGAB CC(C)OCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408591596 ITCJISLSIAMZMW-FQEVSTJZSA-N 483.428 3.270 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(CC)cc3)CC2=O)cc1 408662053 WWRLJSMQUDCCIA-LJQANCHMSA-N 452.507 3.351 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1 408672020 YRTXEOIBQCKVLJ-NHCUHLMSSA-N 463.490 3.120 0 40 JGAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)c(C)c1 585270637 NUWXYGZCJGYPMY-NDEPHWFRSA-N 482.621 3.337 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)ccc1OCCn1ccnc1C 585287571 ORUUSSUCQYRVQB-NSOVKSMOSA-N 495.620 3.273 0 40 JGAB CCCCc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 643550879 RESMGBIBIIQETF-QGZVFWFLSA-N 462.601 3.120 0 40 JGAB Cc1cc(C)n(CCCC(=O)N2CCCN(C(=O)CC(C)C)c3ccccc3CNCC2)c(=O)n1 643557469 NTDXVRLJWIPVTR-UHFFFAOYSA-N 481.641 3.042 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)OC1CCCCC1 901938 HXMXDGJTDZFCCM-UHFFFAOYSA-N 451.570 3.489 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCc2ccccc21)OCCO3 913434 DZJPLGTWGGMNMU-SANMLTNESA-N 492.539 3.486 0 40 JGAB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)ncnc32)cc1C 1346443 UTCUJBFHSZZHGK-UHFFFAOYSA-N 496.618 3.413 0 40 JGAB O=C(Cc1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)CC1 1352171 ZILTUIUBYYNAQH-UHFFFAOYSA-N 462.941 3.165 0 40 JGAB COc1cc2cc(CN(Cc3ccco3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1OC 1373598 SGHBVIFYLKORHG-UHFFFAOYSA-N 452.515 3.082 0 40 JGAB Cc1ccc(S(=O)(=O)Oc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 1727800 VGZODMCYFLMFCB-UHFFFAOYSA-N 475.544 3.351 0 40 JGAB CC1=C(C(=O)OC(C)(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1 2260625 IRUSBLUDFOWNSK-QFIPXVFZSA-N 493.354 3.407 0 40 JGAB Cc1cccc(OCC(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1 8607080 BNQAVIRVEWGMSH-UHFFFAOYSA-N 464.503 3.142 0 40 JGAB O=C(COc1ccc(F)cc1)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 8673862 AMKZQFXDBWJKQX-UHFFFAOYSA-N 461.540 3.404 0 40 JGAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)N1CCN(C(=O)c2ccco2)CC1 8893026 DVXCORJWBZUUMT-UHFFFAOYSA-N 482.949 3.356 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)nc(C)n1 9157147 HGFJYYHTCQYIAO-UHFFFAOYSA-N 479.562 3.202 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C 9255060 PBPOCCDZABDRRO-CYBMUJFWSA-N 485.562 3.342 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cc1 9440375 OZZUNJSGSPMURN-ROUUACIJSA-N 474.579 3.182 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1 9507005 LZSMNCBBZKXYEI-UHFFFAOYSA-N 499.570 3.470 0 40 JGAB CC(=O)Nc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1cccs1 9518291 RTYUCTLPPWDAAT-UHFFFAOYSA-N 491.982 3.104 0 40 JGAB COc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4cccc(Cl)c4)n3n2)cc1 9568977 CLOQJNAREQNCNC-UHFFFAOYSA-N 455.927 3.417 0 40 JGAB C[C@@]1(CSc2ccccc2C(=O)NCc2ccc(CN3CCCCC3)cc2)NC(=O)NC1=O 9614006 QNZRKNWQXXLUDC-VWLOTQADSA-N 466.607 3.293 0 40 JGAB C[C@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc2ccccc2o1 9620453 RMGHKUMXVXHGFD-KRWDZBQOSA-N 459.543 3.146 0 40 JGAB Cc1nn(C)c2c1[C@@H](c1ccc3c(c1)OCCO3)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 9634368 GEKGXLRDROJMDN-UXHICEINSA-N 452.898 3.036 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O 9663372 JUXOWFSJGVRADC-UHFFFAOYSA-N 480.565 3.308 0 40 JGAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9664582 DMHZMBDFBKDAMK-UHFFFAOYSA-N 496.589 3.436 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccco2)c1 9780784 NWEFKYWHYXQNJT-IBGZPJMESA-N 454.552 3.065 0 40 JGAB CN(Cc1ccccc1Br)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9788491 BCJHQWKDEVQSIU-UHFFFAOYSA-N 476.295 3.261 0 40 JGAB CC(C)n1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc2ccccc2c1=O 9797387 CJQAVJUTXBTBEK-UHFFFAOYSA-N 456.593 3.116 0 40 JGAB COc1cc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1OC 9942139 WFPUZSDQKUAWBW-NRFANRHFSA-N 450.499 3.243 0 40 JGAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2c(F)cccc2s1 10065859 CHARNQRJWOZDAG-UHFFFAOYSA-N 476.599 3.428 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 10215054 JXQDFYZXDHZXSR-DEOSSOPVSA-N 479.562 3.320 0 40 JGAB COc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1OC 10294868 VWFRIFNHODCLHU-GOSISDBHSA-N 482.298 3.310 0 40 JGAB CCOC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1 10454789 QSUCXMKUDSZKBI-UHFFFAOYSA-N 467.566 3.028 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC 12479238 XXMCXIYDEPAUOT-LJQANCHMSA-N 494.596 3.250 0 40 JGAB CNC(=O)c1ccc(CN(C)C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cc1 12557656 SZUJOLIZFBPUEV-UHFFFAOYSA-N 488.997 3.453 0 40 JGAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617428 UKSMUNBSJJHAFX-UHFFFAOYSA-N 458.543 3.338 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN(C)CC(=O)Nc1c(Cl)cccc1Cl)CC2 12734319 XBPFHDDKZYAHPI-UHFFFAOYSA-N 466.365 3.466 0 40 JGAB COc1ccccc1CNC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 12756835 CESSVIZVSWSXHJ-UHFFFAOYSA-N 450.461 3.180 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21 12768251 ROYYECKKWHXSTC-CQSZACIVSA-N 460.328 3.016 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1C 12818708 YGYDLZZTMNWLNK-IAGOWNOFSA-N 457.596 3.339 0 40 JGAB CN(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 12856215 YJXLQDQXKTZKGP-UHFFFAOYSA-N 463.408 3.277 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1 12865903 LYPAOTJIFZHGBM-CRVDFBCUSA-N 474.579 3.388 0 40 JGAB CCOc1ccc(NC(=O)N2CCN(C(=O)[C@H](Cc3cc(C)ccc3C)NC(C)=O)CC2)cc1 13084725 JOHIBAIYVUIQBZ-DEOSSOPVSA-N 466.582 3.126 0 40 JGAB CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13085224 GCQHKXJIHPNWQJ-NRFANRHFSA-N 460.937 3.339 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)cc1C 13095233 PDFPZVOYNDOSDW-UHFFFAOYSA-N 472.998 3.073 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508589 CGWPRIBZLCNKSA-QFIPXVFZSA-N 467.526 3.169 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 13581873 GYNWAFFHGKVAGU-UHFFFAOYSA-N 468.531 3.255 0 40 JGAB CCOc1ccc(-c2ccc(N3CCN(C(=O)[C@H](C)Oc4ccc5c(c4)OCO5)CC3)nn2)cc1 13664545 PBHTYZKWZSQVKT-SFHVURJKSA-N 476.533 3.387 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)[C@H]1CCS(=O)(=O)C1 14240636 CGVLMNYSSUDMON-WMZOPIPTSA-N 487.603 3.182 0 40 JGAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1OC 14756225 HDQKDQXJERCILV-UHFFFAOYSA-N 463.446 3.222 0 40 JGAB CCOc1c(Br)cc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1OC 14804168 JFILIZCRJUIKCW-UHFFFAOYSA-N 471.373 3.037 0 40 JGAB CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15038555 POOPTDPJPBBBCZ-UHFFFAOYSA-N 468.522 3.056 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959812 JSLZSEDPJJJCGU-ZASNTINBSA-N 495.579 3.215 0 40 JGAB biogenic CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 17051480 MKGAYGQMCRMYQB-UHFFFAOYSA-N 462.575 3.285 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1OC 17296839 AODVZBVELBYJCO-YMFQVDJJSA-N 468.962 3.460 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)cc2)c1 18202015 VZNSERRQGHTEHI-JOCHJYFZSA-N 459.612 3.191 0 40 JGAB O=C(NCCN1CCOCC1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 19809028 OAANVMDXTJDBSC-YPMHNXCESA-N 463.913 3.320 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cc(Cl)cc(Cl)c1 20046398 QXRVOIBAZWCAND-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 20049310 IKQPKNJVOAVUAR-FQEVSTJZSA-N 462.568 3.129 0 40 JGAB COc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1S(=O)(=O)N1CCCC1 21906276 OCIFMFAIRPPILK-UHFFFAOYSA-N 467.927 3.261 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccccn2)CC1)c1ccccc1 22011922 UXVSFGINVPFWAY-NRFANRHFSA-N 457.578 3.329 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)CC1 22025350 BGSIMSHBRLZJRB-GOSISDBHSA-N 479.606 3.367 0 40 JGAB CCc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCN(CCO)CC3)c(O)n2n1 22854625 BCSOBWIISRETOI-INIZCTEOSA-N 456.399 3.065 0 40 JGAB CCOc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1OCC 22909634 SXUAIGVERAVTDN-QZTJIDSGSA-N 491.610 3.333 0 40 JGAB COc1cc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc(OC)c1OC 24385152 WGQXKDXAJKAHFA-UHFFFAOYSA-N 460.486 3.439 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1)c1cccs1 25188892 ZKPQINAIFQLOPI-OAQYLSRUSA-N 477.542 3.125 0 40 JGAB O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(c2ccccc2F)CC1 26113166 LANLWRDINAJINW-VWLOTQADSA-N 495.576 3.272 0 40 JGAB Cc1cc(N2CCN(C(=O)[C@H](NC(=O)c3c(F)cccc3F)C(C)C)CC2)nc(C(C)C)n1 27016779 NECQYPSCIQSQTK-OAQYLSRUSA-N 459.541 3.290 0 40 JGAB COc1ccc([C@H](NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c2nccn2C)cc1 29133696 HVZLMCBOWWVZNO-FQEVSTJZSA-N 451.552 3.113 0 40 JGAB COc1ccccc1CN(C)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 30753564 ZBPMEUHQCWJWOR-UHFFFAOYSA-N 455.374 3.191 0 40 JGAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)n1Cc1ccccc1 32675940 QLMUMFHIDABIDI-UHFFFAOYSA-N 497.602 3.437 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 33860486 LPDWBIJVQKPTEQ-LPSTTYAQSA-N 472.328 3.433 0 40 JGAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12 35528757 QTVMJTKHJZXRQH-UHFFFAOYSA-N 464.595 3.187 0 40 JGAB O=c1ccn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2O)c(=O)[nH]1 35643749 SERBFLXSXXCIFH-DGWZTRNLSA-N 470.525 3.194 0 40 JGAB in-vitro CCCCn1nc(C)c(/C=C/C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c1Cl 40013170 OTRRPOGOAMJQFG-CMDGGOBGSA-N 484.022 3.186 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cc(C)ccc4C)CC3)=C2C(=O)OC)cc1 57415383 VTINZVVOAWCINE-RUZDIDTESA-N 478.593 3.305 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1C 57428192 RABSBQBICIZDJS-UHFFFAOYSA-N 463.515 3.257 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1C(F)(F)F 138887606 IYSPHXKMEFWNNM-ZDUSSCGKSA-N 483.830 3.034 0 40 JGAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cn(C3CC3)c12 208205239 GUOOZKMOKOMTOP-UONOGXRCSA-N 467.472 3.044 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222937128 AYDIOACDMCIDQO-LJQANCHMSA-N 486.421 3.313 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222984730 QDJRVWJCIPOWFY-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223238394 OHKKFDJTUAARGD-QFIPXVFZSA-N 473.639 3.483 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223497516 NCSXYADWMUCODC-JOCHJYFZSA-N 473.639 3.137 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@@H](CC(=O)O)c1ccc(F)cc1 225230469 ZVKKPJQEQIXJGY-KRWDZBQOSA-N 481.571 3.121 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225684451 DHYMTHRMVGUVQB-UHFFFAOYSA-N 450.929 3.124 0 40 JGAB C[C@@H]1CCCC[C@@H]1N[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](N[C@@H]4CCCC[C@H]4C)C3=O)cc2)C1=O 247979533 GAYZXSULDPNZOI-FEXDQFBZSA-N 494.636 3.287 0 40 JGAB CC(C)(NC(=O)c1ccccc1)C(=O)N1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1 257331072 XRGUPPPVFDCMHP-AVRWGWEMSA-N 455.505 3.138 0 40 JGAB CCn1nc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cc1C 257336022 YMVBGIHAXASEBV-RUZDIDTESA-N 489.016 3.415 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261012998 UQXHSHJIZCEFCL-REWPJTCUSA-N 473.639 3.217 0 40 JGAB COC[C@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 408625941 XMOWSWUTNQUDTN-AWEZNQCLSA-N 489.819 3.445 0 40 JGAB COc1ccc(/C=C/C(=O)N(C)CCN(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 408730366 QCEVXBJRNLQJHN-UTLPMFLDSA-N 468.550 3.364 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 409159803 UZCUFDZOUYCKFE-UHFFFAOYSA-N 453.568 3.030 0 40 JGAB O=C1C[C@@H](C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)CN1Cc1ccc2c(c1)OCO2 604406190 YCMVJAJSYJIZPC-OWCDPHFISA-N 477.605 3.185 0 40 JGAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)c12 653541718 DTGXSZNAJXGWNC-HSZRJFAPSA-N 484.512 3.465 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)cc2)cc1 1775966365 AKILCTCNWCQJDA-IBGZPJMESA-N 458.898 3.190 0 40 JGAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c(OC)c1 920032 MMGKRZKLBMXPIX-UHFFFAOYSA-N 496.633 3.385 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c2ccc(OC)cc2c2nc3n(c(=O)c21)CCS3 1427131 CULCINGBXDUZOG-UHFFFAOYSA-N 478.530 3.281 0 40 JGAB CN(C[C@@H](COc1ccccc1)OC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21 1461777 NZBZSVXFGXSFCT-FQEVSTJZSA-N 450.516 3.372 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 2109667 IHPFWMUKTHBQSH-NFQMXDRXSA-N 484.593 3.093 0 40 JGAB biogenic COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c(=O)oc2c1 2122056 CRKWSFPJWAMIHR-QGZVFWFLSA-N 459.882 3.127 0 40 JGAB biogenic O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NC(=O)[C@H]1COc2ccccc2O1 3373690 MUADOQIPDWLFBT-JOCHJYFZSA-N 460.486 3.143 0 40 JGAB CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C 4015589 PVIAVKXZSKFGDZ-FGZHOGPDSA-N 486.565 3.093 0 40 JGAB O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 8300102 TWMCHZWQCIWSNW-DZGCQCFKSA-N 466.481 3.298 0 40 JGAB biogenic,in-vitro COc1cc(/C=C/C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc2c1OCCO2 8723596 LPUMBMRYZYTGRW-ZUTVHTERSA-N 464.518 3.286 0 40 JGAB COCCNC(=O)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 8824203 CKNHDOQEQNKEAP-UHFFFAOYSA-N 475.958 3.161 0 40 JGAB CC(C)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)c1ccccc1 8876847 RHGUVQREZFOAFQ-QDMVCWPOSA-N 481.618 3.026 0 40 JGAB biogenic CCOCCCN1C(=S)N[C@@H](c2ccccc2)C2=C1N[C@H](c1ccccc1)N(CCOC)C2=O 8877903 QQUXPUKWDZWABR-GOTSBHOMSA-N 480.634 3.333 0 40 JGAB COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)cc(OC)c1OC 8934400 ONTSUSGECQKWLN-KZVLXBEFSA-N 485.565 3.391 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2F)cc1 9128248 LKJFDAWXIOAUTA-AWEZNQCLSA-N 453.561 3.211 0 40 JGAB COc1ccc(CCNC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1OC 9206516 HYQGOCVJWGVGRR-UHFFFAOYSA-N 475.954 3.094 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OCC)cc1 9390764 IDNSFBAVFVSIBA-UHFFFAOYSA-N 470.551 3.260 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1 9413247 CAQNNVIMWYCXPI-DHZHZOJOSA-N 456.442 3.151 0 40 JGAB Cc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N3[C@H](C)CCC[C@H]3C)c2=O)s1 9561655 NGIVTVQXHXHTFY-YRNAZTFNSA-N 460.665 3.294 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2 9562475 VSDRCYUPTHAZON-UHFFFAOYSA-N 482.602 3.407 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 9777701 RPBLHMXFXONJDW-UHFFFAOYSA-N 483.590 3.087 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)nnc12 9834863 HYPKKIWGJFDVPD-HXUWFJFHSA-N 463.563 3.146 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)ncnc32)cc1 9850310 FNASGLSFSDXCPP-UHFFFAOYSA-N 479.544 3.264 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CC[C@@H]2CCCC[C@@H]2C1 10028609 CIGFMLYRZOKJDA-LEWJYISDSA-N 455.628 3.294 0 40 JGAB COc1cc(CCC2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc(OC)c1 11248838 HFYZSVNYOPQKSJ-UHFFFAOYSA-N 454.523 3.034 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(OC)c1OC 12513934 KCCHIILOZORUJI-HXUWFJFHSA-N 456.520 3.358 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1 12552163 ULERZZSSOQYFJG-UHFFFAOYSA-N 454.504 3.197 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)F)c1 12621518 LSQRSWHCQQCIEE-FQEVSTJZSA-N 469.485 3.218 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1S(=O)(=O)N1CCCCC1 12808857 PMCNEXPDWMXZAB-GOSISDBHSA-N 499.589 3.090 0 40 JGAB O=C(NCc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12913957 YDFCFMRJLCQGCS-UHFFFAOYSA-N 464.534 3.494 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 13121632 BMEDMANOXIEMKS-HXUWFJFHSA-N 466.563 3.048 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ncnc2c(Cl)cc(Cl)cc12 13150071 WQIWJXZVIYJKEU-UHFFFAOYSA-N 485.349 3.213 0 40 JGAB COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O 13475805 GCUMQFLUDKFIJH-NIDLKEISSA-N 466.442 3.392 0 40 JGAB biogenic CCOc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1 13503891 LSXBQDUHVFFJIK-QFIPXVFZSA-N 450.543 3.327 0 40 JGAB Cc1c(CCC(=O)N(C)C[C@H](O)CO)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13629924 VUKNAHXKUQGWPT-KRWDZBQOSA-N 453.466 3.398 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CCCCCC3)CC2)cc1C 14180433 ZTIQXLHIJFZMEU-LJQANCHMSA-N 450.601 3.038 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cc(Cl)c2c(c1)OCCCO2 14233401 DEKOSKCXLWOKLM-UHFFFAOYSA-N 473.913 3.417 0 40 JGAB COc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccc(I)cc1 15769764 GCANCWICKMNONO-RIYZIHGNSA-N 466.300 3.224 0 40 JGAB CCCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12 16838099 MQRSCGWSTTXMLQ-UHFFFAOYSA-N 458.522 3.128 0 40 JGAB O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17178883 ONDNITIDHLOHNH-FQEVSTJZSA-N 477.007 3.392 0 40 JGAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18110850 AEKGNECSMCTBPF-UHFFFAOYSA-N 465.513 3.249 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(OCC)cc2)NC(=O)N[C@@H]1c1ccco1 18264596 NDOVOACDRUKYQS-JOCHJYFZSA-N 470.478 3.056 0 40 JGAB CN(Cc1ccc(Cl)s1)C(=O)COC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 18783679 GOCDTSYELXUVSV-UHFFFAOYSA-N 464.952 3.265 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 19502076 MFLATSYKHRFGFA-AZXNSQLWSA-N 470.547 3.071 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)ccc1Cl 20045074 CMHBTOZDKKADNG-QGZVFWFLSA-N 473.334 3.336 0 40 JGAB CCOc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1OCC 20244303 XSECKMVQXVBTMN-UHFFFAOYSA-N 463.600 3.030 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1OCC 20487414 CXRZKBMIISKBLI-GOSISDBHSA-N 476.595 3.137 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCc1ccc2c(c1)OCO2 21810396 DJSVARYWOQEAFX-UHFFFAOYSA-N 482.537 3.017 0 40 JGAB O=S(=O)(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Cl)cc1 22227730 BZEYCBHECVHKAI-UHFFFAOYSA-N 457.017 3.472 0 40 JGAB CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246434 OQYCDBAKPVMWJD-LJQANCHMSA-N 470.422 3.047 0 40 JGAB O=c1cc(CN2CCN(CCOc3ccc(Cl)cc3)CC2)nc2ccc(Br)cn12 22785888 NGMMAUCBZVUQMN-UHFFFAOYSA-N 477.790 3.307 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(Cc3c(F)cccc3Cl)CC2)c(C)c1 22834613 GURVCWNIIMLVMC-UHFFFAOYSA-N 460.981 3.277 0 40 JGAB CCCCN(CCCC)C[C@H](O)CN1CCN(C[C@H](O)CN(CCCC)CCCC)CC1 23480251 WDKLGDLNHRFXLC-WMPKNSHKSA-N 456.760 3.130 0 40 JGAB CCn1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23825092 IRAITLHFQZTDGQ-UHFFFAOYSA-N 496.559 3.043 0 40 JGAB CCCOc1ccc(C(=O)CCC(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1 24060354 WLWLAOLQMRTKIJ-XMMPIXPASA-N 471.985 3.463 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)cc2c1 26099624 RSEPOESPEYSRBS-UHFFFAOYSA-N 454.596 3.029 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(OCC(N)=O)c3)ccc2OC)cc1 28403056 AZNGZLQWXGLXDF-UHFFFAOYSA-N 499.545 3.011 0 40 JGAB O=C(Nc1cccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1)C1CC1 32906420 RUXMNYMHTHZTLZ-INIZCTEOSA-N 456.340 3.467 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(CN4CCOC4=O)c3)CC2)c(C)c1 32936035 VANYESUOZCWLCG-UHFFFAOYSA-N 471.579 3.295 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1 33561285 DCUGZXNCGXVNNN-UHFFFAOYSA-N 457.531 3.149 0 40 JGAB CC(=O)Oc1ccc(-c2oc3cc(OC(C)=O)cc(OC(C)=O)c3c(=O)c2OC(C)=O)cc1 40392798 UXAYHERJWMTSFV-UHFFFAOYSA-N 454.387 3.161 0 40 JGAB biogenic CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC(=O)OC)n1 46085617 XQLQCGREHPFTNC-KRWDZBQOSA-N 479.002 3.043 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945358 NRJFGNDOQUAAAL-QFIPXVFZSA-N 466.969 3.229 0 40 JGAB CCc1ccccc1N1C[C@H](C(=O)N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)CC1=O 58147270 CZDSPLUJKJTKSN-ISKFKSNPSA-N 475.637 3.058 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3c4ccccc4C[C@H]3C)C2=O)cc1OC 97987455 MSIYOSPRQAKFFA-CAUNFOBBSA-N 481.574 3.308 0 40 JGAB COc1ccc([C@H]2C=C(c3ccc(Br)cc3)N=C3N=C(N4C(=O)CCC4=O)NN32)cc1 100433561 ORSHASBOSZNMPQ-GOSISDBHSA-N 480.322 3.235 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C)cc1C 135664716 CTFGUTYJGFUJRU-ZVDOUQERSA-N 468.623 3.354 0 40 JGAB C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)C1 216342326 JUCZBSPNMAUUEI-OALUTQOASA-N 470.079 3.366 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC(C)C)c3)cc2)CC1 222900937 XRWVBSTUNDAUSI-UHFFFAOYSA-N 460.552 3.229 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 223106488 ZSSCROXTQSVOOE-NRFANRHFSA-N 487.666 3.444 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223120980 AUROWZVAUIXIIQ-NRFANRHFSA-N 480.030 3.276 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccccc1)CN2S(=O)(=O)c1ccccc1 224494825 FEYRADZRFCZWIG-HSZRJFAPSA-N 452.532 3.147 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1 224877712 PVCPVVOVKOCWLO-UHFFFAOYSA-N 488.347 3.485 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225084654 ZDCGXNPCXPXGFV-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C(=O)N1c1ccccc1F 247706496 FHZFSVQHORGVGB-ZJZGAYNASA-N 479.471 3.301 0 40 JGAB COc1ccc(Oc2nccnc2[C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257221230 DOBLWUHGXDYRNE-LJQANCHMSA-N 462.554 3.284 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4ccccc4OCC(=O)O)[C@@H]3C[C@H]21 257309681 UBXJWOLMKSEZGC-PCBBRVBVSA-N 453.491 3.388 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cccc(Cl)c3)CC[C@@H]2Oc2ccccc2)CC1 257344554 ZXUAKDHPDHFVJE-REWPJTCUSA-N 455.986 3.414 0 40 JGAB COc1ccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 260710421 CMJYRFKDSOIQBC-HXUWFJFHSA-N 489.638 3.038 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)cc1 260907986 VSLAXVXFXQOSKX-FQEVSTJZSA-N 452.532 3.390 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3OC)C2)cc1Cl 408635790 DFJFPIASKPRSCI-KRWDZBQOSA-N 466.987 3.464 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1 408653106 HYIRLPWYYPSJPS-LJQANCHMSA-N 452.507 3.133 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2ccccc2F)CC1 408701078 QYECDJSYHALJMU-UHFFFAOYSA-N 475.586 3.217 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1cccc(Cl)c1 408702000 JBIIZIOOPDXPNM-UHFFFAOYSA-N 469.028 3.333 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1 409133080 QNIBIKKOXAMSLU-INIZCTEOSA-N 471.535 3.011 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 409207178 STFUOVSKWXVOGL-UHFFFAOYSA-N 483.565 3.032 0 40 JGAB Cc1cc(C)n(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)c2)n1 585281632 NOQLAATVSBCZLI-UIOOFZCWSA-N 469.557 3.095 0 40 JGAB CC[C@H](C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 887973 CKCDFMPGCUQZDP-HXUWFJFHSA-N 480.500 3.097 0 40 JGAB O=C(NC(=S)N1CCN(c2ccccc2F)CC1)c1ccc(I)cc1 2582349 VUJDRVPQFWYTIO-UHFFFAOYSA-N 469.323 3.267 0 40 JGAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)c1 2653219 ARNHYGFBAJQKHT-UHFFFAOYSA-N 475.567 3.194 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccc(Cl)cc3)c(=O)[nH]c2c1 2952074 IQNKXSRSVHRUNR-UHFFFAOYSA-N 457.914 3.007 0 40 JGAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccccc1 6198471 OHUYIXKCVLXTCR-UHFFFAOYSA-N 452.580 3.085 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1F 6821120 SBGJNSFGMPQRPR-GOSISDBHSA-N 454.506 3.251 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1 8594494 KBCMVZKQIWGJPL-UHFFFAOYSA-N 452.536 3.299 0 40 JGAB Cc1cccc(Cn2c(=O)n(CC3CCC(C(=O)N4CCOCC4)CC3)c(=O)c3sccc32)c1 8605895 ZVQKHBWJASTDSO-UHFFFAOYSA-N 481.618 3.247 0 40 JGAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1 8918528 MZXVKJHDTHLDEJ-HOFKKMOUSA-N 499.571 3.157 0 40 JGAB biogenic C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccc(F)cc4)o3)cc2)C1 8921418 QFGRWEQNBXZWBI-OAHLLOKOSA-N 458.515 3.472 0 40 JGAB Cc1ccc(CSc2nc(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)cc1 8936874 UYEXTMZRKFDHNS-UHFFFAOYSA-N 461.634 3.293 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1 9100748 NPDQVHGZZKGLNB-UHFFFAOYSA-N 462.531 3.410 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 9234107 ACAJZKPYGXVVKT-UTKZUKDTSA-N 485.968 3.314 0 40 JGAB Cc1ccccc1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 9255691 GWRILQSNOKITQE-IRXDYDNUSA-N 450.988 3.419 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12 9440013 FCIHFIQSEFOZHE-UHFFFAOYSA-N 499.589 3.002 0 40 JGAB COc1ccc(CCNC(=S)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)cc1 9466663 GAYXMBFJOCUPIG-UHFFFAOYSA-N 476.668 3.465 0 40 JGAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C)c4)nn23)cc1 9578429 VSVQKFSEUJMOEY-UHFFFAOYSA-N 460.563 3.444 0 40 JGAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2cccc(OC)c2OC)cc1OC 9583872 OTVVWOAHGUJNJH-UHFFFAOYSA-N 460.346 3.304 0 40 JGAB NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 9586660 BDEHKFZGTNBDAV-GDNBJRDFSA-N 459.458 3.192 0 40 JGAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1F 9631959 DSFYLDGGTIWHIG-CQSZACIVSA-N 473.530 3.320 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 9641598 WPBJJTQMERDFSV-FATZIPQQSA-N 450.520 3.046 0 40 JGAB O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)C1=CC=CN2CCS(=O)(=O)N=C12 9711938 JLFMLJHZCFTOGK-UHFFFAOYSA-N 469.375 3.477 0 40 JGAB CC1CCN(Cc2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)CC1 9783142 NAWZHSULSZCHSR-QZTJIDSGSA-N 492.667 3.425 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1nnc(-c2ccccc2)o1 9814058 MJTHBIXMAICZJN-OAQYLSRUSA-N 470.485 3.260 0 40 JGAB COc1cc(-c2nnc(CSc3nnnn3CCc3cccs3)o2)cc(OC)c1OC 10880584 DJGFGRRHVRYQJL-UHFFFAOYSA-N 460.541 3.345 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)c1 12602145 BETYIBNCSUCBCM-ZVDOUQERSA-N 488.654 3.251 0 40 JGAB biogenic,in-vitro O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12788463 VUKUAINLRJLGQZ-UHFFFAOYSA-N 455.502 3.354 0 40 JGAB C[C@H]1CN(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C[C@@H](C)O1 12891010 SVEHJIGYNRTYQQ-HDICACEKSA-N 465.566 3.026 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13059328 DVJHZUIIWLUMTJ-UHFFFAOYSA-N 494.602 3.331 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502446 JVIZPNCBRREJAL-XMMPIXPASA-N 458.522 3.248 0 40 JGAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13509315 IDBBALUWRLWIGZ-AREMUKBSSA-N 486.576 3.487 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(N(Cc4ccccc4F)S(C)(=O)=O)cc3)ccc21 13682948 XOFCAWULMQFYCR-UHFFFAOYSA-N 482.537 3.235 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1 14185693 PCMSTFJVLBLUNC-SANMLTNESA-N 468.557 3.497 0 40 JGAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N1CCCCC1 14498428 BMPNIYFUVFVVFN-GOSISDBHSA-N 475.542 3.464 0 40 JGAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1ccc2c(=O)n3c(nc2c1)CCCCC3 14678677 ZDMYMLBUQODZLG-UHFFFAOYSA-N 456.428 3.114 0 40 JGAB CCCCn1c(COC(=O)c2c(Cl)nc3sccn23)nc2cc(S(N)(=O)=O)ccc21 15513713 AADLOVYXOCNMDS-UHFFFAOYSA-N 467.960 3.203 0 40 JGAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)CC)CCC3)cc1 15781527 RVTHZGFNZFMWOZ-UHFFFAOYSA-N 465.597 3.328 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)Nc4ccncc4)c3c2)cc1 17584575 IXSXLXMALJQEIQ-UHFFFAOYSA-N 464.503 3.375 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)c1 18244738 XECXNOVHYRPJQF-JLZXMEHYSA-N 474.513 3.355 0 40 JGAB CC(C)N1C(=O)C2(c3ccccc31)N1CC3(c4ccccc4)CN2CC(c2ccccc2)(C1)C3O 19331156 QVSNEYIBUQVNDE-UHFFFAOYSA-N 465.597 3.476 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19818519 QLVRPPORPPXGDR-SFTDATJTSA-N 467.522 3.205 0 40 JGAB CC[C@@H]1CCCCN1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20106902 OCGOULNGMGZOPG-DNQXCXABSA-N 463.688 3.432 0 40 JGAB CCn1cc(C(=O)OCC(=O)Nc2nc3ccc(OC)cc3s2)c(=O)c2ccc(C)nc21 20215226 UAPWLJAYWWGUDX-UHFFFAOYSA-N 452.492 3.139 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OC 20494251 ITZVTTYPKPMJSO-UHFFFAOYSA-N 464.559 3.043 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)C1=O 22098447 RRIJWAVSXFFVBT-VWLOTQADSA-N 461.522 3.019 0 40 JGAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(CN2C(=O)CCC2=O)cc1 23054603 UEJFFTKTOKGGDI-UHFFFAOYSA-N 451.567 3.387 0 40 JGAB O=C(Cn1ncc(Br)c(Br)c1=O)Nc1ccccc1OC(F)F 23557723 DZCZLZYGLUZIDF-UHFFFAOYSA-N 453.037 3.008 0 40 JGAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23956601 YCVPTYXAOSKTSP-UHFFFAOYSA-N 482.540 3.132 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 24040234 IXHIIBVDWDVWSF-UHFFFAOYSA-N 473.334 3.053 0 40 JGAB COc1ccc(NC(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cn1 24529131 ODAIYVZSHDQUHG-UHFFFAOYSA-N 482.591 3.466 0 40 JGAB C[C@@H](Nc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 25212939 ANZKIMIOJBODOG-CQSZACIVSA-N 473.473 3.045 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1C 30923417 PJIPNKUBDACBIO-NRFANRHFSA-N 460.987 3.217 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cc(C)ccc2C)=N[C@H]2CS(=O)(=O)C[C@H]21 32640225 QKHVNATXISZHEQ-PKOBYXMFSA-N 459.593 3.026 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 32741340 ZVVXPYMZKRTGNN-IVCQMTBJSA-N 451.571 3.242 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)no1 32808744 BKYHXSDVOBGKRR-OAHLLOKOSA-N 470.517 3.406 0 40 JGAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(c2ncccn2)CC1 36226795 GPXOOOIAGDIGEX-UHFFFAOYSA-N 451.552 3.143 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 36359230 MTZBDOIZZAXXBG-PTGVWUEVSA-N 451.498 3.322 0 40 JGAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(F)cc1 39963935 UNZJZJAUHOZLCQ-UHFFFAOYSA-N 474.540 3.343 0 40 JGAB CC[C@@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 41105052 HZEQHGCTBHQHPQ-PBHICJAKSA-N 456.568 3.303 0 40 JGAB O=C(CN1CCC(CCN2CCOCC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 58152766 KTGXOXFZRROPSC-UHFFFAOYSA-N 468.573 3.451 0 40 JGAB CCc1ccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197323 XJNMABGTBPZOGF-UHFFFAOYSA-N 466.339 3.199 0 40 JGAB CCc1ccc(C(=O)NC2CCN(C(=O)[C@@H]3CC(=O)N(c4cc(C)ccc4OC)C3)CC2)cc1 67245015 XRNLCCFXXOKKLM-OAQYLSRUSA-N 463.578 3.340 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(NC(C)=O)ccc21 100877745 DRMHPNFBZNMVDF-BZZOAKBMSA-N 465.487 3.072 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101467248 LGVWVZTXOVQXJP-MAWNLIQYSA-N 458.514 3.489 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222533858 OWIJUKVNTOACFN-QGZVFWFLSA-N 466.987 3.417 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 222578314 VDDUWSBAIGEBDY-HSZRJFAPSA-N 496.589 3.204 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 222748080 VYSRCOZMGPXTCG-AWEZNQCLSA-N 477.033 3.495 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222864931 PIQWLKUQINIRHW-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 223340523 SWRDNBAXUWBSJB-JTQLQIEISA-N 465.022 3.495 0 40 JGAB COc1cccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@@H](C)C(=O)NCC(C)C)c1 224443806 XUXHSWNUMPRTQS-SFHVURJKSA-N 458.555 3.281 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224651401 AXCVJISPMFFCAV-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225032435 LDHJVDQENXSABP-GOSISDBHSA-N 465.550 3.015 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)Cc1ccccc1Cl 225354972 HXWLVMJKDULGIF-UHFFFAOYSA-N 478.739 3.345 0 40 JGAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 225482287 DWZSZYRTJKASPG-JOCHJYFZSA-N 478.636 3.067 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)COc1ccccc1 225709394 WRIMXWLPAIIAON-LJQANCHMSA-N 460.596 3.386 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)CC1 226084138 MIJWQQMCIKVXEN-GOSISDBHSA-N 486.590 3.329 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)CCN2C)c1 257212406 CDGUBLQRPRVHDW-JOCHJYFZSA-N 463.607 3.021 0 40 JGAB O=C(C[C@H]1CN(C(=O)COc2ccccc2F)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257279872 OIMYYWFRPRKWCO-AVRDEDQJSA-N 490.959 3.403 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)C4CCCCC4)C3)n2)[nH]n1 257319643 VTLOGKQHPNCQNW-FQEVSTJZSA-N 480.661 3.365 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260929892 HLTPRXPRSLLANH-CVDCTZTESA-N 491.629 3.356 0 40 JGAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 409074489 ZZLNOIBQQIWUPO-FHXOWUIVSA-N 458.467 3.441 0 40 JGAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409075064 SVPUJTSATMGCBD-UHFFFAOYSA-N 454.884 3.236 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCC(=O)OC 409211225 MRWMYAFBCJWSNK-VZWMTCDZSA-N 451.497 3.015 0 40 JGAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1O[C@@H](C)C(=O)O 409247904 DUHCXFGZFWRMQM-MFVBVHDHSA-N 456.476 3.222 0 40 JGAB CN(C)c1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 409289282 FPTRXFGIHZELHL-FGZHOGPDSA-N 458.470 3.077 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 409410830 QWGBAZDTVACTED-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cc(C)cn1 585281086 WAOVJKWPWJYVQQ-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB COc1ccc(-c2csc(C3=C(O)CN(c4ccc(C(=O)N5CCNC(=O)C5)cc4)C3=N)n2)cc1 1547208847 LGAPGCRZQVUAQC-UHFFFAOYSA-N 489.557 3.157 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCCO5)cc1 877418 XDAMCPGJMZDANP-UHFFFAOYSA-N 464.503 3.480 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccccc3F)n2)cc1 903736 KOIBUKDOVODJHT-UHFFFAOYSA-N 450.518 3.270 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccco3)cc2c1 1373083 WIDVZLRPHTUNOI-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cc(C)ccc1C 2148516 AHDHVEMTQQBJQG-AABGKKOBSA-N 468.623 3.354 0 40 JGAB biogenic CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6501400 IRUPSCGTGPPUTI-OAHLLOKOSA-N 463.991 3.352 0 40 JGAB CCOc1cc([C@@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 8438631 LXGWMJCOSREDKC-HXKBJWFLSA-N 464.555 3.229 0 40 JGAB O=C(c1cccs1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 8848078 ZVXSXAQCHCETFC-NRFANRHFSA-N 467.591 3.407 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)CCC2 8883041 FOYUEOFZTBVMRF-UHFFFAOYSA-N 475.998 3.081 0 40 JGAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1nc2ccccc2[nH]1 9125123 AJMGJUVOBCUBDU-HSZRJFAPSA-N 498.605 3.248 0 40 JGAB COc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc(OC)c1 9351531 VEBPYAGWYLDVQE-UHFFFAOYSA-N 458.536 3.214 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(OC)c1 9382501 INASWEYXNJXFOF-UHFFFAOYSA-N 465.535 3.196 0 40 JGAB COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc(F)cc1 9405329 FAQTWZYMOKSORQ-UHFFFAOYSA-N 451.483 3.113 0 40 JGAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)no1 9515575 VXKNHIVBCBCUKH-AWEZNQCLSA-N 477.568 3.327 0 40 JGAB Cc1ccc(N2CCN(C(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@H]2C)cc1 9529973 JSSMJNINZJSXQC-YHYVQYDKSA-N 484.647 3.026 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCN(C(=O)OCC)C2 9639342 LOBHCRMYMDQDLJ-MRXNPFEDSA-N 460.508 3.218 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)C1=O 9666865 QENFOKXUSZPSHQ-SANMLTNESA-N 468.517 3.068 0 40 JGAB CSCC[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1nc2ccccc2[nH]1 9670588 MCKLPPIBZHMJBP-NLFFAJNJSA-N 477.590 3.257 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10366022 BPAJVHJITMFIEQ-CYBMUJFWSA-N 454.932 3.237 0 40 JGAB CCCNC(=O)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 10384927 YPOMJMLIEFIEBD-ACCUITESSA-N 492.532 3.349 0 40 JGAB CCS(=O)(=O)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1 11381347 CHHXEQKVJHRKKH-UHFFFAOYSA-N 454.545 3.046 0 40 JGAB COc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)c(OC)c1 11758483 YVBPDVDOKUURLM-UHFFFAOYSA-N 454.487 3.157 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 12437553 ZRWROPZJYXQFLM-BZZOAKBMSA-N 463.471 3.208 0 40 JGAB CCOC(=O)[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)C1 12532600 RYOPBWAMGGOMCM-DLBZAZTESA-N 458.628 3.428 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1 12589795 GLTSYTQYXPRSKA-UHFFFAOYSA-N 498.586 3.345 0 40 JGAB COc1ccccc1-n1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1N1CCCCC1 12633526 IJZUULYLPRYDGF-UHFFFAOYSA-N 489.623 3.085 0 40 JGAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12711506 NHBPMPUTUDIGTE-FQEVSTJZSA-N 495.605 3.444 0 40 JGAB Cn1c(SCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nnc1C(F)(F)F 12971554 VWXNDFKBQGZGHO-UHFFFAOYSA-N 451.877 3.063 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)/N=c3\[nH]nc(-c4ccc(Cl)cc4)[nH]3)c(=O)oc2c1 13628639 HJCBWUIMAOLVOT-UHFFFAOYSA-N 454.870 3.160 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]3C=C(C)c4ccccc4N32)cc1 13654813 DQESSOZUHYOCGP-WLXSAPIGSA-N 472.541 3.332 0 40 JGAB COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]42)c(OC)c1 13689420 GJVWKJFPEALTBA-NWHBDHKZSA-N 460.486 3.081 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 13857121 PLMWNQYWZSDOMT-KNKFLJJHSA-N 486.524 3.355 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1)c1ccccc1 14336685 GUOYEVWLUPGQKP-KGVIQGDOSA-N 458.580 3.387 0 40 JGAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)c1ccc4c(c1)CCN4C(C)=O)(C3)C2 14679639 TVKMLJPRQLBZAB-VRMPIIRHSA-N 452.551 3.185 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 15958623 GZXPTFUWONXIAV-PBQROFAYSA-N 455.624 3.500 0 40 JGAB biogenic COc1ccc2oc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)c(C)c2c1 15981320 USHIOQLKAPRJTQ-UHFFFAOYSA-N 480.926 3.449 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)CCOc3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 16173828 MDADPCZOMDEPHZ-HZPDHXFCSA-N 484.977 3.428 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)ccc1C 16510425 NLQYUBMKITVTAU-UHFFFAOYSA-N 455.536 3.040 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccccc1 16682326 INWNAIXVPCDFOD-JAORQVBISA-N 468.962 3.352 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)cc1 18271465 BRWSJKHDWMDWKC-JOCHJYFZSA-N 475.570 3.442 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 20008942 ZDBMYNTYWHWHQQ-NRFANRHFSA-N 482.558 3.303 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20018868 FNKGEBRDZSRSPM-AWEZNQCLSA-N 455.374 3.392 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(C)cc1 20674504 GEAHXCFOSQTKPA-LEWJYISDSA-N 454.958 3.177 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cnc5onc(C(C)C)c5c4)CC3)n2)cc1 22324185 ASUKPAQTLJZEGU-UHFFFAOYSA-N 462.510 3.363 0 40 JGAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1 23013066 QLMAUNFPHJFTKJ-UHFFFAOYSA-N 482.544 3.457 0 40 JGAB CC(C)(C)OC(=O)NC1(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CCCCCC1 24493417 QTKDGOZFHWNNOH-UHFFFAOYSA-N 495.642 3.055 0 40 JGAB COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc4ccccc4c3)c(=O)c2cc1OC 24573523 QKTFFZIEQARKKI-UHFFFAOYSA-N 488.544 3.038 0 40 JGAB COc1ccc(NC(=O)c2ccc(-n3ccnc3)nc2)cc1NS(=O)(=O)c1ccc(F)cc1 25249202 MWHFJKQOBLHPIJ-UHFFFAOYSA-N 467.482 3.468 0 40 JGAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1 30998895 UQCTZPVKRYAYCS-LBPRGKRZSA-N 491.791 3.433 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2ccc(Br)s2)NC(=O)N[C@@H]1c1ccco1 32759755 UCNZYUHHLKFCKX-MRXNPFEDSA-N 454.346 3.407 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 32808592 QFVAYJUCNUNJDG-UHFFFAOYSA-N 469.563 3.139 0 40 JGAB C[C@H](OC(=O)[C@@H](C)n1c(=O)oc2ccccc21)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 32899842 VJZOMNDFXJCHDE-NEPJUHHUSA-N 477.395 3.091 0 40 JGAB CN1C(=O)N(CC(=O)Nc2ccccc2-n2cc(Br)cn2)C(=O)C12CCCCC2 32925971 UKWOLXZMXSTUEF-UHFFFAOYSA-N 460.332 3.170 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC 32957316 GVYUOGCZKHTMIS-NVXWUHKLSA-N 474.941 3.319 0 40 JGAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 33937292 SGAIOHAAJQPJOY-IFMALSPDSA-N 468.602 3.036 0 40 JGAB COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5cccc(Cl)c5)CC4)nc3s2)c1 41085892 UGYCGIMFFGXURB-UHFFFAOYSA-N 495.992 3.438 0 40 JGAB Cc1ccc(CNC(=O)c2ccc3nn(CC(=O)Nc4ccc(C(F)(F)F)cc4)c(=O)n3c2)cc1 48986762 IXYHOIUFNUQLIG-UHFFFAOYSA-N 483.450 3.392 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(C)C3CCCCC3)cc2c1 57584857 UQRJBDWEUUNAMU-SIKLNZKXSA-N 452.559 3.056 0 40 JGAB C[C@@H](C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1)n1nc(-c2cccs2)ccc1=O 70655868 IOGUJIDLRGNXKM-SFHVURJKSA-N 472.574 3.339 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1 95351266 FDXGCZZDCDHTRG-UHFFFAOYSA-N 462.363 3.361 0 40 JGAB O=C1[C@@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 101109403 UVXRJCQYYNJNSH-RTBURBONSA-N 493.321 3.481 0 40 JGAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 108030388 DDTTVUIXVANCMW-UHFFFAOYSA-N 492.041 3.277 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 208394650 LARAFWDZLUDLIQ-VZIOXZNFSA-N 475.545 3.429 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222592782 KHIFVDRFMIQJFZ-QHAWAJNXSA-N 474.001 3.313 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222899946 WBLWVXMUCKJYMW-HXUWFJFHSA-N 497.592 3.227 0 40 JGAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223470210 LMHVCXALBZRSBT-HSZRJFAPSA-N 477.602 3.093 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223530122 OWWSLGHGWUYCKT-LJQANCHMSA-N 494.057 3.482 0 40 JGAB Cc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995279 XDDBRCAZMIFUEU-QHCPKHFHSA-N 452.532 3.147 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(OCc2ccccc2)c1 224467889 MXAPDKDNILKLDY-UHFFFAOYSA-N 496.585 3.095 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)ccc21 225118048 FLMWJABTXCYSDF-UHFFFAOYSA-N 463.581 3.276 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225391233 UATPPCQHBZXFMG-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225541818 UUMYTPVPRISLIO-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB CCn1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)cn1 257250427 JMMJEMUZDZZKQK-UHFFFAOYSA-N 474.989 3.107 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1 260841258 LDTPCZQKIMPPCD-CYBMUJFWSA-N 458.631 3.478 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260876959 BQSDIVWMXABKJT-CVDCTZTESA-N 491.629 3.477 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260943634 PTOMCRLPJVXXFB-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3OC)C2)c1 408561865 WFXNTYITKJBLIU-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408653262 FKFSZEZRYHLKPT-FFZOFVMBSA-N 460.486 3.109 0 40 JGAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 409021749 WVKOLBQQTXTNRV-UHFFFAOYSA-N 455.530 3.044 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(OC)cc2)cc1 409060018 UNQMJAOTBJYHKV-WAUWHALJSA-O 464.929 3.373 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 409086993 IGCZWZHODKTPMN-GOOXQAOHSA-N 491.613 3.121 0 40 JGAB CCCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 409174052 QTVATBJVHVJXAH-UHFFFAOYSA-N 472.348 3.403 0 40 JGAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c1OCC(=O)O 409216237 GLNZPSXCQOBMCM-WQRHYEAKSA-N 486.502 3.232 0 40 JGAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409226188 PLLIHYDEFZJWEN-FRKPEAEDSA-N 463.874 3.018 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O)Nc1ccc2c(c1)OCCO2 409380205 KGXIEPFMZLPBCN-OCKHKDLRSA-N 464.455 3.239 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCCN3CCCCC3)c2)C[C@](O)(COc2ccccc2)C1 585280551 PNIXJEZONBDYNP-GDLZYMKVSA-N 495.664 3.416 0 40 JGAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2nc(C)nc2C)Cc2ccc(Cl)cc21 643589332 PYLRFDAVOAEIRA-UHFFFAOYSA-N 461.010 3.044 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccc(F)cc5)o4)CC3)cc21 1889122800 PAORDWBAGKYECO-UHFFFAOYSA-N 495.486 3.370 0 40 JGAB COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1O 1072021 BUGSYAXXPKZOBC-FVJVTNMWSA-N 472.925 3.374 0 40 JGAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC2CCCCC2)cc1OC 1442287 VZQWCCOKXVAHEM-OAQYLSRUSA-N 458.580 3.268 0 40 JGAB CN(C[C@H](COc1ccccc1)OC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21 1461778 NZBZSVXFGXSFCT-HXUWFJFHSA-N 450.516 3.372 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccccc1 2107632 HPLZFRXROVUOOH-WLGHQHAYSA-N 484.581 3.211 0 40 JGAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 2146192 XBXKXKQYSFVAJY-UHFFFAOYSA-N 473.942 3.310 0 40 JGAB COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1 3412263 WTBRSBPSESIINP-UHFFFAOYSA-N 467.385 3.221 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NCc1ccccc1Cl 3425833 QIPVCQMUSPSLKZ-UHFFFAOYSA-N 464.971 3.378 0 40 JGAB C[C@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 4017002 KNMUGUAMHXGASW-GHTZIAJQSA-N 456.539 3.345 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6074508 KNQANZYTLDNKSB-LJQANCHMSA-N 483.569 3.262 0 40 JGAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC)C(=O)NC(C)(C)C)cc1 6481031 CSCKZNICCWYXBY-INIZCTEOSA-N 475.615 3.343 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1 8397758 BCSYZHYGRGOSIS-MRCZTLKWSA-N 482.945 3.180 0 40 JGAB COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 8586318 WLXSTSCTTFFADF-RUZDIDTESA-N 488.592 3.214 0 40 JGAB CN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)C1=NS(=O)(=O)c2ccccc21 8723626 DARFAUNJBICVKL-HNNXBMFYSA-N 454.577 3.083 0 40 JGAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)nc2c1 8752858 IVJZVBYKEORMBJ-OAHLLOKOSA-N 497.573 3.365 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8858221 WPFLWEYGSMUCRI-JFSUZCLRSA-N 460.555 3.472 0 40 JGAB Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 8926364 IZGGOLFUDPMLAZ-UHFFFAOYSA-N 489.315 3.097 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)CC2=O)cc1 9128360 JDTFMVJHFJIKRL-LJQANCHMSA-N 455.580 3.470 0 40 JGAB CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 9218866 QGSVEWLTFIALEM-UHFFFAOYSA-N 474.380 3.382 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(C2CC2)nn1-c1ccccc1 9223823 UPDUXIZJJQBEIB-UHFFFAOYSA-N 452.536 3.023 0 40 JGAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCCCC3)n1-c1sc3c(c1-2)C[C@H](C)CC3 9307608 DSAOKCUYSNRFFD-GFCCVEGCSA-N 455.613 3.428 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCC(c2nc3ccccc3s2)CC1 9448820 HZVFPOVSQIAIKQ-CQSZACIVSA-N 492.648 3.155 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)NC(=O)N[C@@H]1c1ccccc1 9496633 KUHVFIUZWNTSKP-RNODOKPDSA-N 481.530 3.147 0 40 JGAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9512307 WKVZVKOYIJJQIW-HXUWFJFHSA-N 471.344 3.192 0 40 JGAB Cc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1S(=O)(=O)N1CCCCC1 9582161 NPKFEUPCPALRGR-UHFFFAOYSA-N 475.655 3.424 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(Cl)cc1 9584516 HWEQPXXPYDOMLZ-UHFFFAOYSA-N 456.973 3.100 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9613162 BAVMOYLKLQHWTF-IBGZPJMESA-N 458.580 3.156 0 40 JGAB Cn1c(=O)n(CCN2CCCCC2)c(=O)c2c1nc1n(-c3ccccc3)c(-c3ccccc3)cn21 9713204 ULAUKKGZJCNHFO-UHFFFAOYSA-N 468.561 3.292 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)NC1CC1 9737245 LXNDJZQIKGYVBQ-LBPRGKRZSA-N 482.352 3.327 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9747368 MDYPVYYCSLNRQZ-LJQANCHMSA-N 463.987 3.337 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1)c1ccccc1 9850334 AELJEWNXTWTGJP-OAQYLSRUSA-N 457.538 3.062 0 40 JGAB O=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccccn2)CC1 9850714 ZIFHPRJXTOKIAY-UHFFFAOYSA-N 497.643 3.444 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10433877 HXUNVPTXADVXAC-UHFFFAOYSA-N 475.611 3.255 0 40 JGAB COc1ccc(CCNC(=O)CCCNC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1OC 12296869 IQIYZHYRIJBLEF-UHFFFAOYSA-N 464.566 3.392 0 40 JGAB biogenic NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473524 IEYJESMEPGABPY-HXUWFJFHSA-N 481.553 3.410 0 40 JGAB COc1cc(Br)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC 12560870 GDVCGEGTCDCOIX-UHFFFAOYSA-N 455.330 3.394 0 40 JGAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12567869 NEKXLVCVBAXGJJ-HSZRJFAPSA-N 489.594 3.226 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccs1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1 12640797 RLUYHYSLBIBQLY-UNMCSNQZSA-N 487.597 3.311 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1 12660455 PCUZJFBJYXGKQR-HDICACEKSA-N 456.564 3.099 0 40 JGAB Cc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 12717566 FWUCHUJKZXFCJG-UHFFFAOYSA-N 479.629 3.053 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(CC(C)C)c3C)CC2)c(C)c1 12813953 ICIXXMIIVYPYCI-UHFFFAOYSA-N 460.644 3.238 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12818727 KTPTTZBCCNIVPL-GOSISDBHSA-N 497.646 3.457 0 40 JGAB O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13128611 CAYVZNWGOYQDBS-UHFFFAOYSA-N 478.618 3.217 0 40 JGAB Cc1ccc2cc(CN(CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499148 WBPQOQKOCZWLNZ-HSZRJFAPSA-N 464.570 3.354 0 40 JGAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501006 WAJUSMVOMSUUMY-OAQYLSRUSA-N 456.591 3.394 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(/C=C/c3ccc(F)cc3)n2)cc1 14807781 UKOLJYPEZHXZCE-LFYBBSHMSA-N 461.544 3.095 0 40 JGAB Cc1ccn(CCC(=O)N2CCN(c3cccc4c3C(=O)N(C3CCCCCC3)C4=O)CC2)n1 14994576 PLXMBVOTAYJYLZ-UHFFFAOYSA-N 463.582 3.249 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)[nH]2)sc(C(=O)OC)c1C 15019371 QGGQGZLFEUOMSB-UHFFFAOYSA-N 474.564 3.460 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(F)c(F)c2)CC3)ccc1F 15780619 OKYUBOILDNXWEK-UHFFFAOYSA-N 454.470 3.066 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15969575 PEHXKEXIPRFYND-CPBHOCDRSA-N 490.563 3.374 0 40 JGAB biogenic CC(C)C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1 15970169 SJKOCRICVAZLJA-JBRSBNLGSA-N 470.573 3.447 0 40 JGAB biogenic C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)NC(=O)NCc1ccccc1 16791633 LJQGONYQQJSWJF-FUHWJXTLSA-N 466.563 3.082 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1c2c(nc3ccc(C)cc13)CCCC2)[C@H]1CCS(=O)(=O)C1 16903994 HIFDJOFWALNPMS-SJORKVTESA-N 458.580 3.003 0 40 JGAB Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1Cl 17120664 LQLZXRGAWKDMIU-UHFFFAOYSA-N 458.971 3.384 0 40 JGAB Cc1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 17215994 UPTUYZZZMQCKDN-UHFFFAOYSA-N 475.592 3.150 0 40 JGAB COc1ccc(Br)c(C(=O)OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1 18550043 VLIWZFQVHKQVDM-UHFFFAOYSA-N 463.328 3.328 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 19818521 JWPZUTUZOMSRRD-LEWJYISDSA-N 497.548 3.214 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2CN2CCOCC2)c1 21935005 ZLTYIKXAHGWIAE-UHFFFAOYSA-N 480.030 3.133 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc1F 22306017 CAMRGGWFCVXWLJ-BTYIYWSLSA-N 462.543 3.458 0 40 JGAB COc1ccc(-c2nc(CN3CCN(CN4C(=O)N[C@]5(CCCC[C@H]5C)C4=O)CC3)cs2)cc1 22756520 JOJWPKSSLKZGPS-CJAUYULYSA-N 483.638 3.395 0 40 JGAB C[C@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)N(C)Cc1ccccc1 23561263 WJQBCAWLMLQHMU-ZDUSSCGKSA-N 451.552 3.244 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCc1ccc2c(c1)OCO2 24381011 PDVFVEVATKDCNR-UHFFFAOYSA-N 458.470 3.193 0 40 JGAB O=C(CCc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25040842 QDLINDGOIVUHPC-UHFFFAOYSA-N 461.378 3.115 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 25057851 KWVVOSHNLGDAJN-QGZVFWFLSA-N 462.572 3.213 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCCOc3ccc(S(N)(=O)=O)cc3)cc12 27010054 VQERGFFHJMCCDW-UHFFFAOYSA-N 457.533 3.279 0 40 JGAB C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(NC(=O)OC(C)(C)C)CC1 32936865 LGWFHVZYGJKJGZ-CYBMUJFWSA-N 470.492 3.368 0 40 JGAB Cn1cc([C@@H](C(=O)O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cc(C(=O)O)ccc21 36360077 CFCMTBPIHHXQLU-IBGZPJMESA-N 462.428 3.238 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399363 JFDHTHFUCMTWET-MRXNPFEDSA-N 451.870 3.434 0 40 JGAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2SC)CC1 43943742 PCEXNUMCDDLHMI-UHFFFAOYSA-N 456.568 3.416 0 40 JGAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 57362731 MTOJPTJIEIPSIF-UHFFFAOYSA-N 450.461 3.295 0 40 JGAB COc1cc(C(=O)Nc2cccc(CN3CCSCC3)c2C)cc(Cl)c1OCC(N)=O 58111395 JQRYADILRNKOOP-UHFFFAOYSA-N 463.987 3.322 0 40 JGAB CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc1O 64774616 RBGZFHNLYDWXSK-CYBMUJFWSA-N 480.550 3.057 0 40 JGAB CCOc1ccc(CNC(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)nc2N)cc1 67336638 ZRFDIBZVPCJJNH-UHFFFAOYSA-N 466.973 3.368 0 40 JGAB C[C@@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)NC(=O)c1ccccc1 96936796 RXFBXTNFOLINNG-FHHIAAGZSA-N 455.511 3.187 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)c3)CC2=O)c1 100398849 NKXBKOFKMPXLPK-JANJSGBHSA-N 498.535 3.211 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3)nc2n1 104658143 UMCXHDCWNJNXML-BOSXTWCSSA-N 468.583 3.096 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)N1CCCCC1 106756911 FFWONAYUODKBGT-ZROIWOOFSA-N 472.304 3.046 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1O 205876352 QIDQEOOEIPDRNC-NTEUORMPSA-N 455.330 3.212 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCC3)s2)c1 222683658 FTLIXEHFVZTKPB-UHFFFAOYSA-N 471.564 3.136 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223033035 CKJGZKHWZGFDQL-QHCPKHFHSA-N 481.618 3.468 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223530186 OWWSLGHGWUYCKT-IBGZPJMESA-N 494.057 3.482 0 40 JGAB CC[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 223669783 ZYDJRCLZVFKXNX-UZLBHIALSA-N 452.960 3.452 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 224068847 PGRSOVIEVQZBBR-SFHVURJKSA-N 491.629 3.486 0 40 JGAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCc1ccc(Cl)cc1)=C2C 224579760 DZWFXDZJNGHPKJ-UHFFFAOYSA-N 450.944 3.227 0 40 JGAB CCOc1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1 224702250 KAKHKNJMYRRWGK-UHFFFAOYSA-N 454.976 3.480 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225395869 ZZGCZCPJXHYPNP-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225649623 LXJIZLMOBOSVGK-XMSQKQJNSA-N 477.602 3.314 0 40 JGAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225947759 HUOIPQRJUVQBMD-IAGOWNOFSA-N 458.607 3.421 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)C[C@H]3C[C@@H]21 257246977 IWUIVQNLZXJJFX-ODMMOJHCSA-N 480.561 3.449 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCn3ncc4ccccc43)CC2)cn1 257316862 VHHZFNJTEICCGG-QHCPKHFHSA-N 460.582 3.458 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)C2)cc1C 408559267 WIAJUFRZMRRNTA-GOSISDBHSA-N 460.552 3.220 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCCCn1ccnc1 408597725 XODIXZRCPHGHCJ-UHFFFAOYSA-N 482.484 3.288 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1C 408658784 IWGHVNBKYJHJCX-RCQCCBJZSA-N 472.541 3.204 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc2c(c1)OCCO2 408705782 NJCHFURJSXLMFQ-UHFFFAOYSA-N 485.027 3.317 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2N)sc(C(C)=O)c1C 409161603 WMOWIUUKZJGSGQ-UHFFFAOYSA-N 473.580 3.447 0 40 JGAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c1 409203627 ZLNOTVQDXYHALH-KGENOOAVSA-N 483.546 3.215 0 40 JGAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]2CC1=O 1534609811 VZVOCDXZSCMFRR-GNKBHMEESA-N 472.670 3.155 0 40 JGAB Cc1nc(CN2CCC[C@]3(CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)C2)cs1 2056224202 LPCZUVCSPMWAJO-QFIPXVFZSA-N 463.625 3.290 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1 1787494 QNPXYYPSCJWVGM-UHFFFAOYSA-N 484.299 3.288 0 40 JGAB Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C 2296916 VNYXTTSUEQRAKZ-UHFFFAOYSA-N 497.602 3.247 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccc(OCC)cc1 2442535 SBAJDGVDZPSHDC-UHFFFAOYSA-N 454.552 3.413 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 4787653 WZYPPTYVVNNRDS-UHFFFAOYSA-N 468.044 3.459 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccccc3)c(OC)c2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 8400628 RHSGJAYFDZEYOW-LUFNOOMBSA-N 484.545 3.440 0 40 JGAB CCCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nc2sc(CC)cc2c1=O 9128110 UCALORKCJPLSJX-LLVKDONJSA-N 450.586 3.041 0 40 JGAB CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C)C(=O)O 9129253 KEQLWLZWXJSHBK-ICSRJNTNSA-N 489.613 3.076 0 40 JGAB biogenic O=C1CSc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2N1 9252897 NUOAKNQKPDNSEC-UHFFFAOYSA-N 467.572 3.031 0 40 JGAB CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2OCC)NC(=O)N[C@H]1c1ccccc1 9284450 SVGQDHIGNIJLJE-FQEVSTJZSA-N 480.550 3.024 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 9337437 VLPCWJPNHBOMMZ-AREMUKBSSA-N 457.534 3.384 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccc(O)c(OC)c2)cc1 9347988 FYULVWNYNMVVML-XMMPIXPASA-N 491.544 3.283 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCn2nc(-c3cccs3)oc2=O)c1 9414213 IMGIJSJIXIHLCB-UHFFFAOYSA-N 484.559 3.419 0 40 JGAB CCCn1nc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OC)c2ccccc2c1=O 9452782 UWPVXVGBHLLIPH-UHFFFAOYSA-N 457.508 3.067 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC2=NCCS2)c1C 9638423 PYWRWORNFPAECK-HXUWFJFHSA-N 457.621 3.255 0 40 JGAB COc1ccc(C2=NN(C(=O)CNc3cccc(S(=O)(=O)N(C)C)c3)[C@@H](c3ccco3)C2)cc1 9835224 QZSDCGJINRUBNW-JOCHJYFZSA-N 482.562 3.328 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1 9846649 HNAUPGCATBYWEV-UUASQNMZSA-N 458.268 3.018 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)CC1 9969557 YRLGBAYUBWVIMH-UHFFFAOYSA-N 470.624 3.452 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2cccc(C)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973971 KYKZNEBLRJSJCT-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)cc1 10313889 MIVUDPHUYAPGBN-UHFFFAOYSA-N 489.575 3.428 0 40 JGAB O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 11758555 OIQFKCZSFDWEOQ-UHFFFAOYSA-N 468.926 3.425 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)nc1 12517056 VNKFEJFLPZGLFN-UHFFFAOYSA-N 468.645 3.332 0 40 JGAB Cn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 12627625 CKTHWURLAKULPN-FQEVSTJZSA-N 480.615 3.413 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C(C)(C)C)CC4 12640766 BHGKSGVARQITDL-LBPRGKRZSA-N 461.613 3.261 0 40 JGAB Cc1cc(-c2ccccc2)nc(SCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)n1 12854672 NXUQLEPROIAFOU-SFHVURJKSA-N 457.577 3.353 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)NCCSc2ccc(Br)cc2)cc1 12877458 LIXIZHYCTFFJPO-UHFFFAOYSA-N 457.415 3.334 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccncc4)n(C)c3=S)CC2)cc1 13071663 WBTWWXLCYBVHKU-UHFFFAOYSA-N 472.640 3.100 0 40 JGAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(Cc2nc3ccccc3s2)CC1 13114460 ZGOXADHCRPMIGE-UHFFFAOYSA-N 461.591 3.357 0 40 JGAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)ccc21 13128886 SHHVANADGWMKIQ-UHFFFAOYSA-N 466.519 3.049 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502860 MSULIYBIZGHOKY-JOCHJYFZSA-N 487.553 3.215 0 40 JGAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)NCCCN1CCOCC1 13955526 QYDRTNZWWGXEOK-SANMLTNESA-N 460.578 3.250 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3cccs3)n2)cc1 14068456 KQHCMSTXYHFHBJ-UHFFFAOYSA-N 464.594 3.325 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)c(=O)[nH]c1=O 14655596 MUPOKVCGDDFFQE-UHFFFAOYSA-N 454.552 3.031 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019265 SFLQRYRIMLVZKU-OAHLLOKOSA-N 467.551 3.431 0 40 JGAB Cc1cc(N2CCN(S(=O)(=O)c3cc(Br)ccc3C)CC2)nc(C(C)C)n1 15357414 WDAYYNRIKLOWLC-UHFFFAOYSA-N 453.406 3.490 0 40 JGAB COC(=O)c1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 16189949 CBIOBBUYCDZQJS-UHFFFAOYSA-N 488.562 3.222 0 40 JGAB COc1ccc(C(=O)N2CCN(C(=O)c3cn(C(C)C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1 16839051 QONSKZZEVQGZIA-UHFFFAOYSA-N 499.571 3.327 0 40 JGAB CN(CCOc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 18072866 NMRRCBUEXXCCHZ-UHFFFAOYSA-N 473.378 3.165 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c3)CC2=O)c1 18244731 XCMSAFCBEDRQIJ-KGSVPTONSA-N 474.513 3.355 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 18518459 BWPZKKFMWATNHM-CVEARBPZSA-N 498.074 3.037 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19973271 RDRXXUDDTHGTTQ-HSZRJFAPSA-N 491.571 3.329 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 22248773 STZZHIFQBVWHGB-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 22252913 XBDHBPZRYOFEBI-UHFFFAOYSA-N 482.002 3.106 0 40 JGAB COCCn1c(C)cc(O)c([C@H](c2cccc(Cl)c2)N2CCN(c3ccccn3)CC2)c1=O 22697665 ZKESUTSAXGFAFM-DEOSSOPVSA-N 468.985 3.469 0 40 JGAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(CCOc3ccc(Cl)cc3)CC2)C1=O 23257498 WSJBGBINWHSWME-SANMLTNESA-N 483.012 3.250 0 40 JGAB COc1cccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)c1OC 29118920 VQKNFAXDXUUTTJ-SFHVURJKSA-N 451.445 3.442 0 40 JGAB CCCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCC3 29867157 LRCUTGDNYLPLOI-AWEZNQCLSA-N 471.604 3.405 0 40 JGAB COC(=O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)c1cccs1 32453826 DQWLSXQQUKBAPQ-GXTWGEPZSA-N 451.342 3.284 0 40 JGAB Cc1nc2c(C(=O)NCc3ccco3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616042 IGWLCGRYHZYTJP-CQSZACIVSA-N 456.549 3.351 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39759725 ZROSWHPFOJHZGI-UHFFFAOYSA-N 462.015 3.392 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2cccc(CS(C)(=O)=O)c2)cc1 39980527 VNYXBYCPSLULOS-UHFFFAOYSA-N 464.609 3.437 0 40 JGAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3cccc(OC)c3)c2)c2c(c1=O)CCCC2 46027862 WXGAJDLXJDCCBA-UHFFFAOYSA-N 483.590 3.305 0 40 JGAB COc1cc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c(OC)cc1Cl 64988717 YTZRDASCFAMXDO-QGZVFWFLSA-N 454.932 3.221 0 40 JGAB CN1C[C@H](NC(=O)Nc2ccccc2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 96113386 SZACCCVOPFRNBN-DYESRHJHSA-N 458.509 3.420 0 40 JGAB biogenic,in-vitro COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 101467311 XCMSAFCBEDRQIJ-AUMRAELSSA-N 474.513 3.355 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 223532022 UFYJEYJVVQLGEV-IBGZPJMESA-N 473.639 3.304 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224261480 WRWJSSXIYIIVRF-OAQYLSRUSA-N 480.030 3.212 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224359164 ZPORVAIBCSFAKU-GFCCVEGCSA-N 470.523 3.280 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225024691 FKVDKYYBULKVIR-VQTJNVASSA-N 459.612 3.093 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)c1 225325910 PHBDGVOOHLRAFQ-UHFFFAOYSA-N 457.640 3.414 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 225436812 DMWMYVILFWFGKE-INIZCTEOSA-N 483.993 3.189 0 40 JGAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225494080 YPHCHVUQRZKNBA-UHFFFAOYSA-N 460.571 3.091 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(-n2ccnc2C)cc1 225635600 DRKWRNKHALEBTN-JOCHJYFZSA-N 456.568 3.050 0 40 JGAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)ccc21 225865889 BAQPVOIOHOVJKN-UHFFFAOYSA-N 484.607 3.331 0 40 JGAB Cc1nonc1COc1ccccc1C(=O)N1CC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)O2 257242381 ICFCKDRKPOVORO-HSZRJFAPSA-N 452.442 3.338 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 260752570 YVABFWDQTRDUFI-OAQYLSRUSA-N 456.495 3.107 0 40 JGAB COc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408542297 KLCOWTQKCWYAOU-CPNJWEJPSA-N 451.548 3.246 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1OC 408604580 DYFLPTSEUSZFKB-GOSISDBHSA-N 490.622 3.441 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408650355 AXXNTGLYKUWJNP-YSWUJHBYSA-N 474.513 3.189 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408660615 UUEPJOCYFOMYKD-LJQANCHMSA-N 452.507 3.349 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408665218 QXXWFVSHEZCJIB-WIOUJZMWSA-N 464.440 3.019 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504347787 RGVALNJUNIEDNE-KVOKEACQSA-N 465.509 3.057 0 40 JGAB biogenic CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc(C4CC4)nc3)CCO2)C1=O 643555694 DCBGYGFWYKCIHI-MHZLTWQESA-N 478.593 3.219 0 40 JGAB O=C(CCCc1nc2ccc(F)cc2[nH]1)NCC1(O)CCN(c2ccnc3ccncc23)CC1 2037853951 LTRKKAZIXFJNKL-UHFFFAOYSA-N 462.529 3.116 0 40 JGAB COc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891527 YOQOAUDIDYRWMB-UHFFFAOYSA-N 468.579 3.069 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 2448315 YBEJZHSGYIXJGF-UHFFFAOYSA-N 465.560 3.313 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N2CCc3ccccc3C2)C(C)C)c1 3357422 XIBFABCOJXRFKC-QHCPKHFHSA-N 471.623 3.056 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1 3521175 IXKHKGWAJSAJQB-UHFFFAOYSA-N 481.526 3.495 0 40 JGAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCN(C)C 6444182 HOSMCGTWDYWHEW-UHFFFAOYSA-N 494.661 3.479 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CCN(c4cccc(Cl)c4)C[C@H]32)C1=O 8773676 CETDBKVENKARAE-IBGZPJMESA-N 473.360 3.282 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)C2)cc1 8851595 APOQVRHIBAYPCY-QGZVFWFLSA-N 494.997 3.227 0 40 JGAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8878589 FAUAXJCDVYWJRR-UHFFFAOYSA-N 454.368 3.381 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 8880535 GEUOSBHUHHFDCN-OAQYLSRUSA-N 464.543 3.003 0 40 JGAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1 8922327 DAOCHBFQYVKRGY-UHFFFAOYSA-N 479.441 3.430 0 40 JGAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC 8965494 QYLGUCLRDVHDDB-UHFFFAOYSA-N 476.595 3.250 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SC[C@H]1CCCO1 8965651 PZQSYRDFRPDVKC-GOSISDBHSA-N 462.593 3.231 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c1 8984862 VOOUJXHQQMJSPA-UHFFFAOYSA-N 451.806 3.438 0 40 JGAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ccc(Br)cc2)CC1 9096337 BOIWYKHJRDQLPP-UHFFFAOYSA-N 484.441 3.262 0 40 JGAB COc1cc([C@H]2C/C(=C3\C(=O)NC(=O)N(C)C3=O)Nc3ccccc3S2)cc(OC)c1OC 9129984 FXLPANUXDWPYHL-GXYBQNOFSA-N 469.519 3.324 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)NC(c1ccccc1)c1ccccc1 9207581 JHFMGEITFKIDMV-RUZDIDTESA-N 471.557 3.019 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O 9478438 JFKYRKFONPWYBX-OAQYLSRUSA-N 456.506 3.072 0 40 JGAB CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519708 IPFGJJBXPKYYFG-UHFFFAOYSA-N 481.574 3.269 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)o2)c1 9789071 MFPZGWOCVKCNSJ-UHFFFAOYSA-N 488.591 3.472 0 40 JGAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 10385454 AEKPRVDOIKRRRS-UHFFFAOYSA-N 461.518 3.498 0 40 JGAB CCCN(C(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10391505 GAXSOUAGQNVGKP-UHFFFAOYSA-N 480.524 3.435 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)CNS(=O)(=O)c3c(F)cccc3F)c2cc1Cl 10905062 DVQSOMVDJQTAHK-UHFFFAOYSA-N 457.838 3.055 0 40 JGAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)c(C)n1CC(F)(F)F 11365485 VRLVKAUJAJSUFI-MRXNPFEDSA-N 487.548 3.249 0 40 JGAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c1 11667095 HXMLOKCQISQGJW-UHFFFAOYSA-N 484.603 3.201 0 40 JGAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NC3CCCCC3)[nH]c2=O)cc1Cl 12414592 XRVCNWDVVOCRJY-UHFFFAOYSA-N 455.989 3.106 0 40 JGAB C[C@@H]1CCCCN1CCCNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12523320 ZQDNJIMFZWXQLW-JOCHJYFZSA-N 484.666 3.192 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N(C)C)cc1 12807417 ILNZIFVKVLGSGB-SFTDATJTSA-N 468.019 3.071 0 40 JGAB Cc1nn([C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12879639 QQJSWRQWOVSIOT-QGZVFWFLSA-N 499.593 3.239 0 40 JGAB Cc1nc(-c2cccs2)sc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12916715 MACHAIXTWOFKLU-KRWDZBQOSA-N 455.561 3.304 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O[C@@H](C)C(=O)NCC(F)(F)F)c2)cc1F 13073560 LZCMIVXNSGIKTJ-LBPRGKRZSA-N 462.421 3.159 0 40 JGAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507106 DPZPJULQSVWYPN-XMMPIXPASA-N 479.533 3.440 0 40 JGAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)sc2C)cc1 14095669 HJHVOYNQMBLXLX-XMMPIXPASA-N 478.530 3.295 0 40 JGAB CS(=O)(=O)c1ncc(Cl)c(C(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)n1 14180625 NGWLMGQBKXLULR-CJLVFECKSA-N 477.782 3.493 0 40 JGAB CC(C)C[C@H](C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 14202245 QIKOYFZJTMBLSG-LGLZLGMKSA-N 452.551 3.262 0 40 JGAB CCS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 22533959 GEWCXRVRNLELAX-HXUWFJFHSA-N 464.609 3.197 0 40 JGAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22789144 CACUYFLVMCPOPW-UHFFFAOYSA-N 473.621 3.461 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)CC1 22808390 PWGOOWQDHRFYDX-UHFFFAOYSA-N 468.646 3.031 0 40 JGAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(N5CCOCC5)nc4)c23)C1 24528633 ROTRDTSQSCORDA-SFHVURJKSA-N 494.665 3.492 0 40 JGAB COc1ccc(N(CCC(=O)N2CCC3(CC2)OCCO3)S(=O)(=O)c2ccc(C)c(C)c2)cc1 24995449 AIYWFZRVZRDAGL-UHFFFAOYSA-N 488.606 3.263 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc3cn[nH]c3c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 25791457 UPTWFDOVXVPNQP-LJQANCHMSA-N 454.870 3.244 0 40 JGAB C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(NC(=O)c2ccccc2)CC1 25830483 WNTOEFOJNVAIQJ-HNNXBMFYSA-N 474.483 3.273 0 40 JGAB Cc1cnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)s1 32901038 ARKXIBXYFHCMPV-SNVBAGLBSA-N 450.405 3.315 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)NCc3ccc(F)cc3)nc(O)c2C1 33331799 STPHBUFBMUZWKK-UHFFFAOYSA-N 468.554 3.297 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(C)[C@@H](C)c3cccs3)cc2)C[C@H](C)O1 34890488 WMWUMJGMMHFRES-ULQDDVLXSA-N 451.614 3.178 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCc4ccccc43)cc2)C1 35241375 BRHZWDLNOKDWQH-HDICACEKSA-N 456.564 3.099 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(F)c1F 36589754 UYBAGZNVEZKJMZ-DYESRHJHSA-N 458.440 3.268 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)ccc1Br 40024614 NFVOIVDUXDUVLO-UHFFFAOYSA-N 481.368 3.302 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccn(-c3ccccc3F)n2)cc1 40146861 VJGBZYMRGVSCRA-SDNWHVSQSA-N 456.543 3.372 0 40 JGAB O=C(OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1 40161675 BGIACCFRGLAIPU-UHFFFAOYSA-N 481.452 3.083 0 40 JGAB COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3cccs3)CC[C@H]1CC(=O)O)=NCC2 49590440 PKXIAXSKVKZBIN-RDJZCZTQSA-N 492.619 3.302 0 40 JGAB biogenic,in-vitro O=C(NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCCCC1 56945574 JFPGBXVTEUAQHH-QFIPXVFZSA-N 456.562 3.237 0 40 JGAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n(C)c2c1C 100821322 XZMCLOHOCLDGPS-KUEXCRODSA-N 473.620 3.396 0 40 JGAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C)c1ccc(OC)c(C)c1 223021241 CXGSPSQZSRCPST-QFIPXVFZSA-N 459.612 3.129 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223688439 RYIIHWUBRAWMON-JOCHJYFZSA-N 473.639 3.217 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)c1 223743980 KHNKQOVLAYWCFL-UHFFFAOYSA-N 456.568 3.052 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223873415 ZKUIPRRMEZPERY-SFHVURJKSA-N 495.592 3.455 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224065471 XDRWGWZELMIJKP-MRXNPFEDSA-N 481.565 3.063 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224194642 BXZVMBDTXRUFNS-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224586003 KZJPFXNAZCSLGP-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cccc(OC)c1)S(C)(=O)=O 224795626 YSNUKDIRRXXCBD-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225432807 VQHMNAUGFVAARP-FCHUYYIVSA-N 487.666 3.444 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225548557 PEYLBJSYKLABSZ-SFHVURJKSA-N 458.971 3.243 0 40 JGAB COc1ccc([C@@H](CC(=O)N2c3ccc(Br)cc3C[C@H]2C)NS(C)(=O)=O)cc1 225953146 PMKANCJSDVEJPK-FZKQIMNGSA-N 467.385 3.416 0 40 JGAB CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1ccc(OC)c(C)c1 226070248 XMTZFSIRHVOVCA-UHFFFAOYSA-N 467.385 3.366 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)C4CCCCC4)C3)n2)[nH]n1 257319644 VTLOGKQHPNCQNW-HXUWFJFHSA-N 480.661 3.365 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccnc3)C2)cc1 260895305 HRGYDEGOCLUITC-NRFANRHFSA-N 492.601 3.359 0 40 JGAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1OC 408973152 SHRWFBNPSLHDIB-UHFFFAOYSA-N 455.530 3.044 0 40 JGAB COc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1Cl 409028902 SWTLQNXWBUFHAV-UHFFFAOYSA-N 494.738 3.358 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409240346 GTCQIBKWBAIDKQ-GZTJUZNOSA-N 459.296 3.484 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 409344187 JEJRJRYLCKDILH-UHFFFAOYSA-N 466.943 3.175 0 40 JGAB COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730375 GYEZJHPMOFEGJG-HXUWFJFHSA-N 495.528 3.322 0 40 JGAB biogenic Nc1nc(SCC(=O)Nc2ccc(Br)cc2)ncc1S(=O)(=O)c1ccccc1 585148657 IBCGOMMBICPNSL-UHFFFAOYSA-N 479.381 3.385 0 40 JGAB Cc1ccnc(-n2cccc2CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)c1 643576476 KYRJCMSNQZKNDK-UHFFFAOYSA-N 476.577 3.489 0 40 JGAB COc1ccccc1NC(=O)c1sc2ncn(CC(=O)NCc3ccccc3)c(=O)c2c1C 955609 SXIORDQSROKXTQ-UHFFFAOYSA-N 462.531 3.344 0 40 JGAB COc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)CC2)c1 1347107 OVIMKGYMMPZASO-SFHVURJKSA-N 478.014 3.098 0 40 JGAB CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC)CC(=O)N32)cc1OC 2117669 SNXSQPOQZIZRPL-LVXARBLLSA-N 477.561 3.297 0 40 JGAB biogenic CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O 2123194 WBBYDPLMLYELBP-FIKIJFGZSA-N 470.522 3.047 0 40 JGAB biogenic NC(=O)c1c(NC(=O)COC(=O)COc2ccc(OCc3ccccc3)cc2)sc2c1CCC2 2652457 WGJKQSFDWBMNCE-UHFFFAOYSA-N 480.542 3.475 0 40 JGAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccccc3c2=O)cc1 2693255 HKNIWZFKZDOSIO-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)cc2c1 6198540 JYTRMIXIASQERY-UHFFFAOYSA-N 482.606 3.094 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1 8755293 YJZLYYUJRIBFEJ-OAHLLOKOSA-N 451.614 3.036 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)CC1 8883801 VNXGAEOBTNXUGO-UHFFFAOYSA-N 476.624 3.399 0 40 JGAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9056716 VTOVQNZQMSHVDC-OAQYLSRUSA-N 455.470 3.144 0 40 JGAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)c1 9282443 TZKMRHITBYYHBK-QGZVFWFLSA-N 459.550 3.358 0 40 JGAB CCOC(=O)[C@@](NC(=O)N(C)C)(Nc1sc2c(c1C(=O)OC)CCCCC2)C(F)(F)F 9330836 HOUUXZAGRZMRMD-SFHVURJKSA-N 465.494 3.308 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2F)cc1 9356063 QAWWRHGAMGEFLJ-UHFFFAOYSA-N 453.495 3.315 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)COc2ccc(Oc3ccccc3)cc2)CC1 9389855 IEBVCQWLXBHHJB-UHFFFAOYSA-N 485.562 3.386 0 40 JGAB Cc1c(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9419750 KCUNBUBDAZNWOZ-GOSISDBHSA-N 473.591 3.317 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nncn2-c2ccc(OC)cc2)c1 9493289 JNOQSFZWWWOHFC-UHFFFAOYSA-N 489.623 3.346 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCC(c2nc3ccccc3s2)CC1 9494044 ACPRAHPYVLQVSV-UHFFFAOYSA-N 452.565 3.476 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCc1ccc(F)cc1 9519828 MHWIEZOIXZBUOG-UHFFFAOYSA-N 485.581 3.273 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)c(OC)c2)c(OC)c1 9905444 LPRKFUUHZUPJDA-NRFANRHFSA-N 451.483 3.240 0 40 JGAB CC[C@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2)[C@@H]1CCS(=O)(=O)C1 9948925 DAIZQDPSJMNIQJ-DLBZAZTESA-N 458.580 3.085 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300202 VWSSFYIYWSVRQP-UHFFFAOYSA-N 469.563 3.309 0 40 JGAB O=C(CN1CCC(NC(=O)c2cnn(Cc3ccccc3Cl)c2)CC1)Nc1ccccc1 11526584 NEBCBBCMEHBDPX-UHFFFAOYSA-N 451.958 3.418 0 40 JGAB O=C(CN1CCN(C(=O)CCc2nc3ccccc3o2)CC1)Nc1ccc(OC(F)(F)F)cc1 12567889 BGVQIYSCYAWPFD-UHFFFAOYSA-N 476.455 3.442 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H](C)NC(=O)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 12792807 HHCIWSSKKMNGHF-SFHVURJKSA-N 497.555 3.494 0 40 JGAB O=C(c1csc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12899924 ARRDJOAIGBKOSP-UHFFFAOYSA-N 453.589 3.446 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3ccccc3Br)cc2)CC1 12931394 XKELQQMYNIQLOQ-UHFFFAOYSA-N 494.411 3.238 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc2c(c1)OCCO2 12979059 JEAMCNQESTVHKE-AWEZNQCLSA-N 466.506 3.014 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@@H]1C 13042323 CWTPECPEFQSBQW-QINHECLXSA-N 471.019 3.225 0 40 JGAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4cc(OC)c(OC)cc4C3)nc12 13071991 AAHNDIDVXRWXEE-UHFFFAOYSA-N 495.605 3.250 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 13072211 SVMPOICTOVXKFC-WOJBJXKFSA-N 471.623 3.324 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508913 HRWKKWSGVFPDPO-MHZLTWQESA-N 499.571 3.479 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@@H](NC(C)=O)c3ccccc3)C2=O)cc1 13683721 QAHYCBVCOIJIRD-DOAWATSRSA-N 467.547 3.115 0 40 JGAB Cc1c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cccc1-c1nn2c(C)nnc2s1 14269423 PIAXJMRFBIQPLK-UHFFFAOYSA-N 466.548 3.368 0 40 JGAB CC(C)(C)OC(=O)N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 14709498 HVFSHCFGRUUPLM-UHFFFAOYSA-N 451.523 3.295 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 15544906 ZFYWUMLJDHWDHN-RTBURBONSA-N 457.596 3.372 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2)[C@@H]1Cc2ccccc2CN1 15959417 JKEUYSMJYKTNTJ-LOSJGSFVSA-N 496.567 3.320 0 40 JGAB biogenic CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 15970455 XMLKRHTXDCOGTH-UPCJSSFVSA-N 456.546 3.238 0 40 JGAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16606976 LNMNKKBTPSIIMN-QUYTYNJFSA-N 465.575 3.191 0 40 JGAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)c2ccc(Cl)cc2)c1 17026675 UTPLSZZPPXOPEC-UHFFFAOYSA-N 481.965 3.480 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)c2cc1C 19628412 KSLJSCVLKRXFAC-QGZVFWFLSA-N 480.542 3.314 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19826582 XXKBMKYLKABUKP-BVAGGSTKSA-N 499.619 3.222 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(CCN2CCOCC2)n1-c1ccc(F)cc1 19972760 RPMZBBRIAMASOV-SFHVURJKSA-N 481.597 3.351 0 40 JGAB CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 20105177 FINJOLREGCRAOM-JOCHJYFZSA-N 453.624 3.138 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)cc1 20193927 FEUDLDVUQMMRGW-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccc(Cl)cc1 20308457 IHLIEKSLQTVZBT-NRFANRHFSA-N 454.910 3.332 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20492332 KKRPJBDKBZQVLL-OAQYLSRUSA-N 469.607 3.427 0 40 JGAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1C(=O)NC1CC1 21835467 SNHILHXXNYEKGQ-UHFFFAOYSA-N 490.482 3.391 0 40 JGAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CNC(=O)c3ccc(Br)o3)n2)C1 22295315 ZKCGUKVIQGSHDI-RYUDHWBXSA-N 455.378 3.345 0 40 JGAB CCS(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cccc3s2)cc1 22998338 DIQBDHAVBOJVLO-UHFFFAOYSA-N 477.583 3.208 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613128 FPRYCHCXIYRIFG-UHFFFAOYSA-N 473.570 3.242 0 40 JGAB O=C(NCc1nnc2n1CCCCC2)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 24980895 RZITXYTXJIAGKK-UHFFFAOYSA-N 459.959 3.389 0 40 JGAB CCSc1ncc(Br)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1 27793329 NWQVPXTUNQEODF-AWEZNQCLSA-N 488.404 3.320 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CNc1ccccc1I 30286256 DOALOJGDXVNPKB-UHFFFAOYSA-N 457.699 3.454 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccccc1)S(C)(=O)=O 30758952 VCBACMSWCWGGFX-FQEVSTJZSA-N 488.591 3.066 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 31080934 HGTGEKMOSWZMMA-UHFFFAOYSA-N 451.548 3.357 0 40 JGAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 32622078 RMZLSRXWDOSXHQ-QHCPKHFHSA-N 464.518 3.165 0 40 JGAB CN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 32902416 LXTXUXUQSOAQSE-CMDGGOBGSA-N 482.968 3.341 0 40 JGAB O=C(NCc1ccccc1)NC1(C(=O)NC[C@H](c2cccs2)N2CCOCC2)CCCC1 32907958 NNKHECVIKAWKFZ-HXUWFJFHSA-N 456.612 3.050 0 40 JGAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12 33292061 BEEVJONKBKAIJF-OAHLLOKOSA-N 496.568 3.219 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 35361576 JXYWXABNECZAGS-UHFFFAOYSA-N 480.540 3.335 0 40 JGAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 35365906 XMLKRHTXDCOGTH-CDXZGBRJSA-N 456.546 3.238 0 40 JGAB O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(OC(F)(F)F)cc3)CN21)Nc1ccccc1 35442292 CZNNUKWIFDXEFE-ZVDOUQERSA-N 476.499 3.035 0 40 JGAB biogenic,in-vitro Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5cccc(C)c5)CC4)nc3s2)cc1 41077378 ARVOSBBENXCUMF-UHFFFAOYSA-N 459.575 3.393 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccon3)n2)c1 41104895 WUIJBKPHVBBITG-OAHLLOKOSA-N 467.507 3.015 0 40 JGAB O=C(NC[C@@H]1CCCO1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421098 UKBYIQPIDKCWER-HNNXBMFYSA-N 456.543 3.302 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc(OC)c1OC 67694859 KPLKWMCOKRELSL-UHFFFAOYSA-N 499.520 3.077 0 40 JGAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2cccc(OC)c2)cc1 100396788 NFKCNEXNQBINOZ-QALHXSLCSA-N 458.514 3.361 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 103118019 KXJBSFYDWPHKMC-FDFHNCONSA-N 480.442 3.298 0 40 JGAB C[C@@H](C(=O)N1[C@@H](C)CCC[C@H]1C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 104887707 KLLKFQXZQKPNAF-BBWFWOEESA-N 461.550 3.190 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222390278 OSCUBIZZLLFPJP-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCC(C)CC1 223856723 VQVSJDGJRNSLAA-QGZVFWFLSA-N 494.635 3.010 0 40 JGAB O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nnc(SCc2ccccc2)s1 224809512 DDDCRRIHKWDNLI-UHFFFAOYSA-N 460.562 3.004 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccccc1SC)S(C)(=O)=O 224879672 WUPNGZWHRJLUPM-UHFFFAOYSA-N 452.598 3.159 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(OC)c(Cl)cc2OC)cc1Cl 224970213 ASAYXYQPLVLXSN-UHFFFAOYSA-N 450.296 3.299 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225065963 GESZPFDSZCRQRS-VQTJNVASSA-N 489.638 3.102 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 225559647 CHBKYLIHQFLZMT-QGZVFWFLSA-N 459.568 3.115 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1N1C(=O)CCC1=O 225762429 AYMKKCBEMTWEJC-UHFFFAOYSA-N 490.588 3.293 0 40 JGAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccnc(N3CCOCC3)c2)n1 257314145 UVNQGCULUHTIIJ-NRFANRHFSA-N 462.529 3.464 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260861074 BKEXKTKRDBHRGF-UXHICEINSA-N 473.639 3.347 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260869377 ASDKIXNRSZMOTH-IRLDBZIGSA-N 487.666 3.444 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 408658267 QLRZNSMHQDFUEB-HNNXBMFYSA-N 489.322 3.161 0 40 JGAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1 408948382 RJEHFRINXRJYBD-ZRELAVNMSA-N 498.988 3.469 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O)N1CCN(c2ccccc2)CC1 409198815 LGZGOCUEMHDIJZ-CPNJWEJPSA-N 457.939 3.431 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1OCC(=O)OC 409253469 UTAQOGBOELNWFE-RQZCQDPDSA-N 489.322 3.493 0 40 JGAB Cc1cc(C)c(C)c(OC[C@@]2(O)COCCN(CC3(O)CCN(c4cccc(F)c4)CC3)C2)c1 585283681 SYZYEYBRTGRDJH-MHZLTWQESA-N 472.601 3.225 0 40 JGAB O=C(NCCCn1cncn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583922 PCOKXTPBNXUMAI-UHFFFAOYSA-N 475.597 3.194 0 40 JGAB COc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)CC1 1324479 BYTNUVBRSBHCSG-UHFFFAOYSA-N 478.940 3.245 0 40 JGAB COc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1OC 1376280 CDALBMYSJDJKMC-RUZDIDTESA-N 489.532 3.090 0 40 JGAB O=C(NC[C@H]1CCCO1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785741 ORXQXEZVWIMUHH-LJQANCHMSA-N 453.926 3.069 0 40 JGAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC)C(=O)NC(C)(C)C)cc1 6481059 CSCKZNICCWYXBY-MRXNPFEDSA-N 475.615 3.343 0 40 JGAB CCOCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 6600194 DMFSDCRKLBJGBN-UHFFFAOYSA-N 486.619 3.203 0 40 JGAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601384 IWIRYMYSIQKKKK-FQEVSTJZSA-N 478.542 3.016 0 40 JGAB O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 8720359 RSZAHKAJSXQGIK-JOCHJYFZSA-N 467.547 3.345 0 40 JGAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 8762435 SIRRXTGEADRPMY-OARUDPKYSA-N 495.664 3.471 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 8861325 KVRSNDNZIUFSNA-MUUNZHRXSA-N 484.556 3.455 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1 9415640 NPLCGTDKXAJECN-IBGZPJMESA-N 480.995 3.082 0 40 JGAB O=C(NCc1nnc2ccccn12)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9468823 UZAGRZIVBFVNBH-UHFFFAOYSA-N 459.890 3.253 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1 9491299 HKEOAHHOKKKQAK-UHFFFAOYSA-N 471.589 3.374 0 40 JGAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9666714 LVHDRDKLOYHCQX-UHFFFAOYSA-N 492.960 3.385 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 9707482 UXURKTBEVRMYIX-UHFFFAOYSA-N 469.332 3.165 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C 10119275 MFNVDQMVBCAVIF-QGZVFWFLSA-N 464.609 3.318 0 40 JGAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 10187108 TWBJYTWXALEGDF-OAHLLOKOSA-N 498.602 3.138 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(C)nc3c2cnn3C(C)C)NC(=O)N[C@@H]1c1cccs1 10208920 PALPCQRZRULIBO-LJQANCHMSA-N 483.550 3.410 0 40 JGAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)CCn2cnc3c(cnn3C)c2=O)cs1 10654963 HJDUAVSZNIWTDX-UHFFFAOYSA-N 486.941 3.058 0 40 JGAB O=C(CNc1ccccc1C(=O)NCC(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1 11702349 PFYSPTMGKNBWTD-UHFFFAOYSA-N 452.824 3.263 0 40 JGAB Cc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 12558605 WUSVZIKRHOTXSN-KRWDZBQOSA-N 459.568 3.030 0 40 JGAB CCCc1nc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cs1 12563428 NFMXVALDOFXVHZ-UHFFFAOYSA-N 493.651 3.464 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccc(O)cc2)CC1 12606548 DZOPFWKWAQWPMQ-VGOFMYFVSA-N 469.607 3.319 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)N1[C@@H](C)CCC[C@H]1C 12618526 WRXPWYMUVNFWPJ-HDICACEKSA-N 486.590 3.393 0 40 JGAB CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(OC)cc3)C1)O[C@H](C)C2 12767630 MYZOYXPYCSFKEI-IAGOWNOFSA-N 474.579 3.457 0 40 JGAB O=C1CN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3c2cnn3Cc2ccc(Cl)cc2)CCN1 12795604 HOWNYNGQMOMJJO-UHFFFAOYSA-N 489.919 3.101 0 40 JGAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1OC 12868674 DHHZYBGCTUCZOS-SANMLTNESA-N 461.470 3.440 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cnn1-c1ccccc1 12903038 FIVZEHNWZJBDAT-UHFFFAOYSA-N 452.580 3.451 0 40 JGAB COC(=O)c1cnc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)s1 12914132 JVCFSDCYWHIWSW-DEOSSOPVSA-N 476.514 3.048 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1cc2cccc(OCC)c2oc1=O 13010216 PPZPKKAMWPKHTK-UHFFFAOYSA-N 475.457 3.167 0 40 JGAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 13022106 KLXKNWUWHFSHTH-WOJBJXKFSA-N 487.965 3.421 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)c1C 13030321 BHTGQQUQKDZFBT-UHFFFAOYSA-N 460.552 3.465 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1 13146002 JQIWBNQFRKWORB-JOCHJYFZSA-N 485.631 3.377 0 40 JGAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 13146064 ZWIKTFISCKUATK-OLZOCXBDSA-N 493.582 3.221 0 40 JGAB CCCOC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1 13722386 YRKITUOAOACNPZ-QGZVFWFLSA-N 499.541 3.491 0 40 JGAB biogenic CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14240722 IDBCHLMDLLQYNF-HNAYVOBHSA-N 484.043 3.079 0 40 JGAB CCn1c(C)cc(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1C 15019770 SEJHXLKOPOCNOJ-UHFFFAOYSA-N 461.613 3.195 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N(C)C)cc1 15988955 CMZZJBQJKBETPG-FQEVSTJZSA-N 457.552 3.146 0 40 JGAB Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC(C)C)cc3)c(=O)c3ccccc32)c1C 17135665 JTSYSPVKGFXVCC-UHFFFAOYSA-N 498.583 3.475 0 40 JGAB COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 17216129 YDNCGIHJMIZJEE-LLVKDONJSA-N 481.814 3.135 0 40 JGAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(F)cc2)c2cccnc2)ccc1F 19797344 GRXPEVYHJFWGBT-FQEVSTJZSA-N 452.504 3.162 0 40 JGAB Cc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C3CCCC3)CC2)cc1 20142103 MNEOFSKUWNDRIU-RUZDIDTESA-N 494.665 3.371 0 40 JGAB CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OCC 20909220 QLPIUJLNOWMHGP-UHFFFAOYSA-N 489.638 3.307 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2OC(F)F)c1 21120452 ZFIQHZYRTVSPLJ-UHFFFAOYSA-N 456.467 3.114 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1 21884528 YXRUJNGPHZHNTC-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22251705 ICLFVRMRVGIALZ-UHFFFAOYSA-N 471.501 3.072 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 22805529 LDQHGKCFTINDIH-XMMPIXPASA-N 465.594 3.120 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 22820130 XSTGSPZBEAGHFC-VOMPUTFMSA-N 499.386 3.266 0 40 JGAB COc1cc(N2C[C@H](C(=O)Nc3nc(-c4cccnc4)cs3)CC2=O)cc(OC)c1OC 23082869 KHUYELJGDRZIJZ-CQSZACIVSA-N 454.508 3.223 0 40 JGAB O=C(CSc1nnc(N2CCN(C(=O)Cc3ccccc3)CC2)s1)Nc1ccccc1 23141667 ZWDPIJSWVPEXPV-UHFFFAOYSA-N 453.593 3.160 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1 23942413 SWKFBJDXEQVRRC-NJNPRVFISA-N 480.627 3.113 0 40 JGAB Cc1cc(C)n(CCCNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)n1 27084801 KXMSAAMUFVXZHF-UHFFFAOYSA-N 463.991 3.455 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(F)cc1Cl 28721417 ZWFHADJKRYWXAM-JOCHJYFZSA-N 455.921 3.393 0 40 JGAB CN1C(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)cc2C1=O 31662565 MNARTMAFVLZLJG-UHFFFAOYSA-N 461.305 3.209 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)sc(C(=O)NC)c1C 32495968 OPICVXFUWCYVHS-HNNXBMFYSA-N 475.542 3.223 0 40 JGAB CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1cc(C)ccc1OC 39985502 JFEGOEZAFBSFLA-UHFFFAOYSA-N 488.347 3.258 0 40 JGAB CCOc1ccccc1N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44873775 FJEUKNMAFODJAG-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CCCS(=O)(=O)c1ncc(Br)c(C(=O)NCCCC(=O)Nc2ccc(CC)cc2)n1 46085990 IJHNASBEONBVHA-UHFFFAOYSA-N 497.415 3.134 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@H](C)c3sc(C)nc3C)CC2=O)cc1 48308662 DXHXWRGKIVQRRC-WBVHZDCISA-N 478.640 3.021 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)C12CC3CC(CC(C3)C1)C2 56965552 KNYTVDAUZYOABD-UHFFFAOYSA-N 499.663 3.481 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57429088 UYTXWEAWZXPGFQ-UHFFFAOYSA-N 457.458 3.448 0 40 JGAB Cc1cn2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Br)ccc2n1 58175129 OLLFSRGSLQNKBL-UHFFFAOYSA-N 463.357 3.442 0 40 JGAB C[C@H](NC(=O)NCCCN1C[C@@H](C)O[C@H](C)C1)c1cc2c(cc1Br)OCCO2 58217940 RBSHVZUORXMDHC-KFWWJZLASA-N 456.381 3.080 0 40 JGAB COc1ccccc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@](C)(OC)[C@@]4(O)C[C@H]23)CC1 61996986 GMYLBVYWOJNCTD-VDCONAJFSA-N 472.626 3.095 0 40 JGAB biogenic CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)CC1 67689628 MIQPGJOTZMWESA-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 85867457 MVXDBQDPLKJBNK-JOCHJYFZSA-N 479.537 3.156 0 40 JGAB C[C@H](Sc1nnnn1C1CC1)C(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 95959472 JIZKQUDFVYGJEI-ZDUSSCGKSA-N 459.553 3.323 0 40 JGAB CS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(Br)cc1 96520947 KHQPIGOYUVPCNF-DTWKUNHWSA-N 483.947 3.011 0 40 JGAB O=C(NC[C@H]1CCCN2CCCC[C@H]12)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 98031765 TWTMAAYOQGHXKM-WIYYLYMNSA-N 454.036 3.121 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101500434 SMSMEHDAVNEYLX-HZTMJRFTSA-N 492.510 3.366 0 40 JGAB O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1 101748187 BLTIYAQRIMGPPY-FTVAPRHHSA-N 471.605 3.456 0 40 JGAB COc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 102080441 CIBIJOKPAJPART-PBFQRVEBSA-N 463.530 3.033 0 40 JGAB COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)s2)cc1 105630438 VSRWZUHCNIHBII-ACXSEBCSSA-N 469.925 3.224 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222865253 BPMVTXLWYIVWHQ-JOCHJYFZSA-N 489.638 3.102 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223803754 UCQGRASKDQVZJY-IBGZPJMESA-N 489.613 3.376 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223813753 KPKKIGIFNKKGLR-QFIPXVFZSA-N 495.592 3.455 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224869520 FNBCPNDQEWXHHB-GOSISDBHSA-N 495.592 3.455 0 40 JGAB CCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)ccc21 225700182 XADHMDMNKQIDRN-UHFFFAOYSA-N 450.929 3.265 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2cccc(C)c2)cc1 260910196 XGUIIQHLRAJTNO-NRFANRHFSA-N 466.559 3.455 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1C 408597722 XMQCRDOTOHHJPQ-VXFXUCHBSA-N 497.661 3.262 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662690 PFLPKRYQDUUVEA-LQXPYONDSA-N 462.502 3.380 0 40 JGAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c1 409200916 UAPWMMBKAZPRHS-VXLYETTFSA-N 456.476 3.150 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)ccc1Cl 409327822 WSUWPGBWKWSSBK-UHFFFAOYSA-N 461.323 3.193 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 409378715 QREQETHXWVGVMJ-VRIGVRMUSA-N 479.529 3.444 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC([C@@H]2C(=O)Nc3ccc(C(=O)NCc4cccnc4)cc32)CC1 585113272 ZYTDTHFZHYJQAB-QHCPKHFHSA-N 473.533 3.205 0 40 JGAB CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCN(c2cccc(C)c2)CC1 585285149 WFRDVMCIXMRMCS-POTDNYQPSA-N 457.659 3.237 0 40 JGAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(C3CCOCC3)CC2)C(=O)N1 643581720 UORMTTGYVZUWBE-FQEVSTJZSA-N 457.615 3.135 0 40 JGAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891531 SNZSGMZWMUFVIW-UHFFFAOYSA-N 482.606 3.459 0 40 JGAB O=C(Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccccc1F)NCc1ccco1 1325021 SUTKLOUAQWKWBC-UHFFFAOYSA-N 466.498 3.119 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(F)cc3)n2C)c1 2618961 GRPPPPONTOXYJX-UHFFFAOYSA-N 491.614 3.060 0 40 JGAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccccc2F)c(C)n1Cc1ccc2c(c1)OCO2 2644103 LACBBPVPDWETBI-UHFFFAOYSA-N 466.465 3.177 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)Cn3cnc4ccccc4c3=O)cc2)cc1C 3417728 LRAKZCKIKOIDIK-UHFFFAOYSA-N 477.542 3.444 0 40 JGAB Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1 8659041 NGKXXLVTFZPFOT-UHFFFAOYSA-N 484.500 3.223 0 40 JGAB COc1ccccc1NC(=S)N1CCC(n2nnc(-c3ccc(OC)c(OC)c3)n2)CC1 8694574 MJRFKQUCFAWVTP-UHFFFAOYSA-N 454.556 3.400 0 40 JGAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccccc2F)CC1 8721116 XCNSHHANIPKTLB-MUUNZHRXSA-N 486.547 3.164 0 40 JGAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc2ccccc2c1=O 8852994 RIZUNNJDIZLGRQ-INIZCTEOSA-N 466.563 3.462 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9283814 IFUFSOAEFYMIPZ-UHFFFAOYSA-N 482.562 3.069 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CCS[C@H]3c3ccccc3F)C2=O)cc1 9376969 UFRNXIYRXBQAEI-URXFXBBRSA-N 471.554 3.352 0 40 JGAB O=C(NC(=S)NN1CCCC[C@H]1c1cccnc1)c1ccccc1I 9432116 FSEVMVZGUONBBG-INIZCTEOSA-N 466.348 3.433 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9493704 VWZOHHNNNBPFNK-UHFFFAOYSA-N 467.547 3.427 0 40 JGAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 9599621 IGTROLBZAINBQF-QGZVFWFLSA-N 476.942 3.442 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 9604614 AQGAMIBCWKUISG-UHFFFAOYSA-N 494.548 3.395 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4ccc(F)cc4)CC3=O)cc2)CC1 9614758 SUJGZMXQJJFTFJ-KRWDZBQOSA-N 459.543 3.238 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2c1 9644938 PMNVAMGXGCGRTA-NRFANRHFSA-N 486.594 3.131 0 40 JGAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3OC)cc2)nn1 9650647 SRBARCSZABZFLY-UHFFFAOYSA-N 461.565 3.363 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9672483 IMDLYOJYEXNPJZ-XMMPIXPASA-N 486.494 3.138 0 40 JGAB Cc1[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc1Cc1ccccc1 9730937 YHHSMVUMESUGNX-UHFFFAOYSA-N 486.619 3.061 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 10092605 BIQVZZJUQDLYRC-INIZCTEOSA-N 478.621 3.051 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10294931 OZDZPBIJENJISG-QGZVFWFLSA-N 480.282 3.080 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(I)cc1 11919170 NLIDIKZIEAKBJA-CYBMUJFWSA-N 477.302 3.127 0 40 JGAB CNC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)c2ccccc2O1 12506828 MOTCHGPOKNPVDY-PSVMIJIFSA-N 468.513 3.467 0 40 JGAB Cc1ccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 12537368 OKIBZZLODZWJFA-UHFFFAOYSA-N 487.622 3.414 0 40 JGAB CCOC(=O)c1c(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)sc(C)c1C 12845537 LSVWNFJGJOTHEP-UHFFFAOYSA-N 475.592 3.341 0 40 JGAB C[C@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13127071 MTZGZWJAULDCDB-SFHVURJKSA-N 470.595 3.427 0 40 JGAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1 13503761 GRYHXTVSKNIXOD-QFIPXVFZSA-N 450.543 3.327 0 40 JGAB COc1ccc(OC)c([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c1 13504090 KKMPLIPUZUVCEY-QFIPXVFZSA-N 454.550 3.496 0 40 JGAB COc1ccc(OC)c([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3OC)CC2)c1 13504092 ORIOQRKEZODXMN-QHCPKHFHSA-N 466.586 3.366 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508255 OREKNCSIAURSQG-XMMPIXPASA-N 479.487 3.247 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)CC2 13556923 MUSWTHULFQREBM-QHCPKHFHSA-N 470.525 3.496 0 40 JGAB CCn1cc(C(=O)Nc2cccc(NC(C)=O)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 13727547 HPRUJZCPAPCZBP-UHFFFAOYSA-N 493.539 3.040 0 40 JGAB CCN1C(=O)[C@@]2(N=C(NC(=O)C(C)C)N(C(=O)C(C)C)c3nc4ccccc4n32)c2ccccc21 14608203 BHESUYLKCMAWES-AREMUKBSSA-N 472.549 3.235 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)ccc21 15028292 IOOMYMGCPGTKSF-UHFFFAOYSA-N 476.908 3.308 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15608934 XCIYTKRWFLJPLG-MRXNPFEDSA-N 461.559 3.393 0 40 JGAB CCOc1ccc(NC(=O)CCS(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2CC)cc1 15826191 FZQVESBQHAQSFB-UHFFFAOYSA-N 455.536 3.201 0 40 JGAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)c(OC)c1 15934641 VKGBUQUUJNZZRQ-OAHLLOKOSA-N 454.932 3.067 0 40 JGAB COc1cc(-c2nc(S[C@@H]3CCS(=O)(=O)C3)nc3c2CCCC3)cc(OC)c1OC 16195282 SVSBYKQROOYJCF-CQSZACIVSA-N 450.582 3.327 0 40 JGAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)ccc1O[C@H](C)C(=O)O 16312375 VZYWYABXORKPID-QVKFZJNVSA-N 453.495 3.431 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 16682439 QJAUMNBTIWTKAH-YJADQXIJSA-N 478.570 3.291 0 40 JGAB C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)C1 20106641 PUMAVXZZBNJELP-OALUTQOASA-N 470.079 3.366 0 40 JGAB Cc1c(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 20462488 UOZRGOXTLZWFLO-UHFFFAOYSA-N 468.579 3.052 0 40 JGAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCC(F)(F)F 20818995 RHQBJPKVABRJBR-UHFFFAOYSA-N 451.474 3.031 0 40 JGAB Cc1ccc(-c2cc(NC(=O)CN3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)on2)cc1 21642075 SSDDETUGZYVWTR-UHFFFAOYSA-N 492.605 3.321 0 40 JGAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786305 YJTSEBGALMQFKA-IBGZPJMESA-N 498.557 3.341 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccco2)nc2ccccc12 22659592 IRFRXFQHCBMOKS-UHFFFAOYSA-N 477.542 3.446 0 40 JGAB Cc1sc2nc(-c3cccc(NC(=O)CN4CCN(C[C@H]5CCCO5)CC4)c3)[nH]c(=O)c2c1C 22781356 LOAYKSTZHWCBMF-HXUWFJFHSA-N 481.622 3.004 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 22919294 MIFDYAUQZJGQLX-FNNXTJRKSA-N 482.650 3.129 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)c(OC)c2)N2CCN(C3CCCC3)CC2)cc1 22929547 MTZOASFSDVEFRI-AREMUKBSSA-N 492.624 3.397 0 40 JGAB CCOc1c(Br)cc(Cl)cc1NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 22968442 PLSXGGXIUCDFJY-UHFFFAOYSA-N 480.754 3.189 0 40 JGAB CCn1c(CN(C)Cc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23968274 WNCABVBQFLIJAI-UHFFFAOYSA-N 494.621 3.099 0 40 JGAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 24192991 PYGLCZBRZIGIOX-XMMPIXPASA-N 478.545 3.392 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)c1 24745828 YVXXGGRAIANQCU-QGZVFWFLSA-N 467.551 3.141 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 24756553 KEPYPEQRKFCLKX-ZOGNMOHXSA-N 472.545 3.013 0 40 JGAB O=C1CN(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c2ccccc2N1 26113800 HEQUOJVOXGCUQP-OAQYLSRUSA-N 483.933 3.282 0 40 JGAB Cc1ccccc1CN1CCCN(C(=O)[C@H](CC(C)C)NC2=NS(=O)(=O)c3ccccc32)CC1 27387516 LLASIYRXDUFNTH-QHCPKHFHSA-N 482.650 3.183 0 40 JGAB Nc1nc(CN2CCN(C(=O)Cc3csc(-c4ccc(F)cc4)n3)CC2)nc2ccccc12 29862863 TXYOBQUNRNKBMW-UHFFFAOYSA-N 462.554 3.362 0 40 JGAB Cc1ccc(-n2cnnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1Cl 31971285 COBSMINQLZJQLL-UHFFFAOYSA-N 472.014 3.470 0 40 JGAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2 40012179 ACELSADRXXEQFT-UHFFFAOYSA-N 487.984 3.368 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1 58281428 XUTDKUCKGZHGLR-OAQYLSRUSA-N 456.974 3.435 0 40 JGAB O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)NC1CCN(Cc2ccccc2)CC1 58415638 MAVVGXMKPRQSJE-UHFFFAOYSA-N 475.593 3.286 0 40 JGAB CCOC(=O)C[C@@H](NC(=O)c1sc(-c2c(C)c(C)nn(C)c2=O)nc1C)c1cccc(OC)c1 62566597 MBYWNPYNTGXJBK-GOSISDBHSA-N 484.578 3.262 0 40 JGAB CCCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337359 KFSHAHLLLPYEJJ-GOSISDBHSA-N 494.061 3.330 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689692 HQMWOQPAHCRQOB-XMMPIXPASA-N 482.556 3.218 0 40 JGAB Cc1cc(C)c(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c(C)c1 71328354 NVYJNXRVFUVXEH-UHFFFAOYSA-N 461.478 3.356 0 40 JGAB CCOC(=O)C1=C(NC(=O)CCCN2C(=O)c3ccccc3C2=O)Nc2ccccc2N=C1C 101619216 GRLAEESXWWNXEM-UHFFFAOYSA-N 460.490 3.172 0 40 JGAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCc2ccco2)cc1OC 217494573 ZQMOJPMVIGYETO-UHFFFAOYSA-N 460.508 3.128 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222371854 NWIUGLKTLXIPCR-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(I)cc1 222391532 YEDNSQYZGKGOQI-HNNXBMFYSA-N 466.319 3.142 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222569752 LOAUKOMWEOONDY-OAQYLSRUSA-N 480.030 3.438 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)c1 223024890 HQZNBULPISTDOT-UHFFFAOYSA-N 477.999 3.263 0 40 JGAB CC[C@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224403999 CIFFEANJIRHWTA-NRFANRHFSA-N 464.559 3.353 0 40 JGAB O=C(COc1cccc(C(F)(F)F)c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224427587 VWFCYWXMIJKZRM-UHFFFAOYSA-N 486.512 3.454 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224510812 DVQMHBOFHWKFKJ-JOCHJYFZSA-N 487.666 3.319 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224568120 OAVXGGVHJBTZRJ-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224587177 ZSPJMZYLKNCKOI-QFIPXVFZSA-N 499.633 3.109 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224719555 LDUQRTDLMDDQIG-NRFANRHFSA-N 473.639 3.321 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)ccc21 225065325 QSQJLKAJTUSKNE-HNNXBMFYSA-N 480.011 3.434 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccccc1OC 225141554 OYGRLCJVZGNKFV-UHFFFAOYSA-N 476.595 3.006 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1CCc2ccccc2C1 225583536 GRHJFOXZVKMPRG-UHFFFAOYSA-N 499.677 3.367 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 230002362 FKVIXTHPPDJASZ-SUWCGCSTSA-N 454.324 3.030 0 40 JGAB Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]12 238937185 TZMMGIJYLMFQJV-BCUUHHEESA-N 484.599 3.083 0 40 JGAB CC1(C)[C@H](NS(=O)(=O)c2ccc(OCC(N)=O)cc2)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257335893 YMIQUHRSENSDIW-PPYQYREOSA-N 484.618 3.412 0 40 JGAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260910039 WJMNLURYDGHAOS-WMLDXEAASA-N 473.378 3.494 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1NC(=O)c1ccccc1 408558388 RETFVJMPWXGCFT-UHFFFAOYSA-N 481.574 3.467 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)c(Cl)c2)cc1 408636495 RDLWWTQQLNFLQW-UHFFFAOYSA-N 450.900 3.438 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1C 408650897 CHNPUAPVOOXPBE-HSZRJFAPSA-N 499.567 3.497 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408652367 CJLIIPSNURCZIX-NBAFEDJBSA-N 480.520 3.369 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O 408673880 XXMJXOXCRZUNRB-RONBOSOKSA-N 486.524 3.355 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408700363 DRAPUVGABSWMTD-UHFFFAOYSA-N 478.014 3.404 0 40 JGAB COc1cc(OC)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409208102 AWFJGRDTOWRVRA-OVCLIPMQSA-N 478.274 3.137 0 40 JGAB COc1ccc(-c2coc3cc(OC(=O)[C@@H](C)OC(=O)[C@H](C)OC)ccc3c2=O)cc1OC 2060999973 HDZUBWCVYOZQMV-UONOGXRCSA-N 456.447 3.349 0 40 JGAB COc1ccc(NC(=O)CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1 1255331 PCPZHUFPMXSLRA-UHFFFAOYSA-N 455.565 3.261 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC 2316549 SDXKZVFXDUBORU-UHFFFAOYSA-N 478.577 3.088 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 2617637 KCOOUHLDBASCSR-QFIPXVFZSA-N 479.558 3.270 0 40 JGAB C[C@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccc(Cl)cc1)N(C)C 2726036 BNIMALKXFVCSMD-GFCCVEGCSA-N 471.974 3.444 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(C)(C)C)c1 3343177 WHKNFGKVBFNKIG-UHFFFAOYSA-N 468.959 3.245 0 40 JGAB NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)sc2c1CCC2 3383537 AFQYYZQDAHCNQX-UHFFFAOYSA-N 467.572 3.339 0 40 JGAB CC1(C)O[C@@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@H]1[C@](O)(CC[C@]34C[C@]13C(=O)O[C@@H]4c1ccoc1)O2 5493373 RZQHFEXXMIKVIN-IEPPGZQQSA-N 456.491 3.156 0 40 JGAB C[C@@H](NC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O 5706705 ASEMZEQMZGVCPX-NQIIRXRSSA-N 485.537 3.049 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1N 6444844 ULDCZECGFHUBPC-LJQANCHMSA-N 498.996 3.320 0 40 JGAB COc1cccc(CNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c1 8883693 MMEFECYYOBWCSN-UHFFFAOYSA-N 458.470 3.277 0 40 JGAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 9255364 OFTBXMVDYLXZLP-CPJLOUKISA-N 451.523 3.226 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(CC)cc2)CC1 9284660 ZMLZSNQKHJTFAG-UHFFFAOYSA-N 480.594 3.285 0 40 JGAB NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1 9425551 JIPOVSJFHORWFT-LLVKDONJSA-N 455.820 3.215 0 40 JGAB CCCCN1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1=O 9426644 PWZMNZQOQRABJB-LJQANCHMSA-N 455.580 3.415 0 40 JGAB CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1N1CCOCC1 9429039 ZUBPINKYZBINRM-QGZVFWFLSA-N 463.991 3.102 0 40 JGAB CC(C)N(Cc1ccccc1)C[C@H](O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 9440348 UAIVIUMMWBPRGX-FQEVSTJZSA-N 483.030 3.011 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 9466133 GDZRLHBMJAMKBU-BJLUOBIUSA-N 481.549 3.069 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)N(C)C(C)(C)C2=O)cc1OC 9494272 VVFXPHGBJNKJHM-MRXNPFEDSA-N 470.551 3.116 0 40 JGAB C[C@H](OC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)C(=O)Nc1ccc(Cl)cc1Cl 9545905 AEIFCMQBDCAKRI-JOOBJXAISA-N 456.326 3.364 0 40 JGAB COc1cc([C@H](CC(=O)c2cccs2)SC[C@H](NC(C)=O)C(=O)O)cc(OC)c1OC 9595328 RYISNKIURXQYKX-LIRRHRJNSA-N 467.565 3.411 0 40 JGAB CCN(Cc1csc(-c2ccc(F)cc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9614189 OLJDWPJHRUGCJO-UHFFFAOYSA-N 451.527 3.456 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)Cc1ccc2c(c1)OCO2 9723789 JZNMSYQALVJNDZ-UHFFFAOYSA-N 489.594 3.059 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cc(C)ccc2C)cc1 9745376 AIGNPMPOVCNTQY-HXUWFJFHSA-N 457.596 3.300 0 40 JGAB CCn1c(COC(=O)c2c[nH]nc2-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9885145 GUKSXCVUKUYIFD-UHFFFAOYSA-N 453.524 3.054 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2cnccn2)CC1 11545992 NQZVJPKXJMTUKV-UHFFFAOYSA-N 457.563 3.165 0 40 JGAB CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341901 BNSKMLUGUHNMRP-LJQANCHMSA-N 467.551 3.208 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)C(C)C)c1 12594649 BYJDLHVQORODFU-NRFANRHFSA-N 476.957 3.242 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2cccc(OC)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12689967 WMLLHLJMVWPKFZ-OAQYLSRUSA-N 458.898 3.306 0 40 JGAB 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Cc1ccc(N2C[C@@H](NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1C 15391547 CQPJTGPOJMCRGR-FQEVSTJZSA-N 455.580 3.013 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCc4ccccc43)n[nH]2)cc1S(=O)(=O)N1CCCCC1 15860829 KBNGHVFRJAVZSO-UHFFFAOYSA-N 466.563 3.463 0 40 JGAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 15952201 RHWUKUUNTSTCTN-LJQANCHMSA-N 455.580 3.415 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 16248045 SGSNZNCEJLZQES-UHFFFAOYSA-N 479.602 3.235 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2ccccc2)CC1 16489051 CCUTXQMVVJFSQK-UHFFFAOYSA-N 457.596 3.025 0 40 JGAB COc1ccccc1C(=O)Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1 20983943 MJGNLQSSEHSFRU-UHFFFAOYSA-N 472.577 3.433 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1OC 21884496 QDHORNSJDLNMFM-UHFFFAOYSA-N 491.573 3.106 0 40 JGAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCc2ccccn2)cc1 22232074 BTLNRSGZKYMOPM-UHFFFAOYSA-N 459.955 3.396 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)nn1-c1ccccc1Cl 22602691 FKWZCSBJJGMNNW-UHFFFAOYSA-N 451.914 3.146 0 40 JGAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)CC1 23819270 CKWLLUPNRRABOI-HNNXBMFYSA-N 450.008 3.490 0 40 JGAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)s1)C1CC1 23847032 FZNGVXGYVVZYTF-INIZCTEOSA-N 459.641 3.269 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 23957118 WDIWDZAEGYNIEU-UHFFFAOYSA-N 490.969 3.058 0 40 JGAB Cc1csc(CC(=O)N2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)n1 23989869 KHZYGVBAUNUUDT-UHFFFAOYSA-N 465.604 3.303 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1 24528245 AUVFXPSLLPRIJU-NRFANRHFSA-N 475.998 3.375 0 40 JGAB O=C(CCSc1nncn1-c1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 32871121 KONQBFFCMYLPLF-UHFFFAOYSA-N 475.571 3.312 0 40 JGAB O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccc(F)cc2)CC1 33268486 DTQZSTHWBFXQPB-HSZRJFAPSA-N 466.538 3.191 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@H]2CCCO2)cc1 57607506 UQZTXSDGWGBDKW-XMMPIXPASA-N 488.592 3.370 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(Cc3ccc(OC)cc3)c(=O)c21 64817214 DUFXGGRJLLOQBM-UHFFFAOYSA-N 477.590 3.387 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)CC2)cc1 64960776 BEQWNRZTSAGWCM-UHFFFAOYSA-N 489.550 3.339 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccccc4F)CC3)c2=O)c(C)c1 67218580 XWTNOPZUZMGCBB-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCC[C@H]1C 104668585 MVGLTAHRBQZFJJ-QZTJIDSGSA-N 486.590 3.393 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1cccc(Cl)c1 107738533 AJLIAUQMBHUMPP-UHFFFAOYSA-N 495.966 3.049 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 223651420 YLKJRIRRDHWDTE-CYBMUJFWSA-N 456.948 3.009 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224151388 SQCRXNZJTOCZOZ-HSZRJFAPSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224752465 ZRZLOAGHRHIZCZ-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 225191814 QAIMJEJUCJLDBO-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225406688 VZAJKMDBEJIWKK-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 257218186 DCELFOSIXDDNKP-FQEVSTJZSA-N 467.385 3.174 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3SC)C2)c1 408562039 XDYRTYFWZAZOBV-OAHLLOKOSA-N 450.582 3.465 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c1 408659354 JHWJFIJOENWQOK-RXDCQRPESA-N 460.486 3.192 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)ccc1Cl 408693269 MCXFPBHJUBQYOE-UHFFFAOYSA-N 452.916 3.172 0 40 JGAB COc1cc(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)c1OC 408902550 JQJAMRMVRMVINH-NVNXTCNLSA-N 464.284 3.079 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(I)c1OCC(=O)O 409103344 YBZADOUXPZWWRN-KPKJPENVSA-N 477.276 3.210 0 40 JGAB COc1ccc2c(c1)OCCN(Cc1cn(C)cn1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985481 LGOMVFTXVMJLCR-DHIUTWEWSA-N 456.587 3.113 0 40 JGAB COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)NC[C@@H]4CCCO4)c3n2)cc(OC)c1OC 721086 UCASNMYMMZIURA-ZDUSSCGKSA-N 480.443 3.350 0 40 JGAB O=C(Nc1nnc(-c2cccnc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 800184 UHCOEBCUQXZMMV-UHFFFAOYSA-N 463.972 3.293 0 40 JGAB O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1 1462437 GOJCBBJSRMGITG-IBGZPJMESA-N 489.553 3.238 0 40 JGAB Cc1c(C)c2ccc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2131287 MHVGZGYYFNJIHZ-HXUWFJFHSA-N 464.474 3.096 0 40 JGAB biogenic O=C(OCc1cccc(COC(=O)[C@@H]2COc3ccccc3O2)c1)[C@@H]1COc2ccccc2O1 2644178 ODAJUSOANNHIAB-ZEQRLZLVSA-N 462.454 3.453 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(OC)c1 2664871 WAJRFFYMTOAGIW-QFIPXVFZSA-N 473.481 3.337 0 40 JGAB O=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCCO2 3315935 DMMMESXAMPSRKI-QFIPXVFZSA-N 482.533 3.029 0 40 JGAB CCCCN(C(C)=O)c1c(N)n(CCC)c(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O 3335556 BSAADCPQHHTVPT-UHFFFAOYSA-N 484.384 3.101 0 40 JGAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NC[C@H]2CCCO2)c(Cl)cc1Cl 3441247 HBIDNHBZIKHADY-CQSZACIVSA-N 473.378 3.389 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)CC1=O 3446158 KXNHQWAWCTWRDW-LBPRGKRZSA-N 452.294 3.240 0 40 JGAB Cc1ccc(S(=O)(=O)NN[C@H]2Oc3cc4c(cc3[C@@H](c3ccccc3O)[C@@H]2C)OCO4)cc1 5956731 PLWJNYSOUXYBJD-XXEARWCOSA-N 468.531 3.399 0 40 JGAB Cc1ccc(NC(=O)COc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCCCC1 9054256 SZISJVRGTAEYEN-UHFFFAOYSA-N 471.579 3.314 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c2ccccc2N1 9056383 ZLDGXDGPLKPTSJ-UHFFFAOYSA-N 456.531 3.466 0 40 JGAB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)cc1S(=O)(=O)N1CCOCC1 9491771 ZSBLWXMIUIQWOM-UHFFFAOYSA-N 464.971 3.430 0 40 JGAB CCOc1ccccc1N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9502108 CDKAOKVFTVQVHJ-SFHVURJKSA-N 479.533 3.044 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9633097 KINSLGNJVMIQDY-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB CCN(Cc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9672301 OTFCLLGCTIDGQN-UHFFFAOYSA-N 456.549 3.381 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(OC)c(C)c1C 9761730 KEFFUMDMRDHDER-UHFFFAOYSA-N 472.519 3.111 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCCCO4)c12 9865478 YPSIENICHVPHQT-QGZVFWFLSA-N 482.562 3.390 0 40 JGAB O=C(CSc1nnc(C2CC2)n1C1CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9995138 RIFFXQXSEYVQOX-UHFFFAOYSA-N 488.573 3.109 0 40 JGAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1 10037270 XHNOXMSGMKLAHY-UHFFFAOYSA-N 484.029 3.357 0 40 JGAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2c1CCCC2 10186898 XVFAMDKTOGNZBD-UHFFFAOYSA-N 488.056 3.480 0 40 JGAB CCCn1c(COC(=O)c2ccc(Cl)c(N)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 10875812 LUMBPBBKRNDOEV-UHFFFAOYSA-N 492.985 3.060 0 40 JGAB Cc1sc2nc([C@H](C)OC(=O)CNC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C 11701986 AOFATSMAZYLNFP-JTQLQIEISA-N 451.451 3.237 0 40 JGAB O=C(O)[C@@H]1Sc2[nH]c(=O)sc2[C@H]2c3cc(Br)cc(Br)c3OC(=O)[C@H]12 11990718 ZLCHJXJCPAEMJD-MHYGZLNHSA-N 493.154 3.187 0 40 JGAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1 12640960 NDUAHJZGTCDMGG-LAUBAEHRSA-N 473.570 3.316 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc(C)c(C)c2c1=O 12710791 SVQCVZQEEMQHQY-UHFFFAOYSA-N 463.581 3.469 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnnn1C1CCCCC1 12775769 CESZFKUBUADWHD-UHFFFAOYSA-N 456.494 3.386 0 40 JGAB O=C(NCc1ccc(-c2nn3cnnc3s2)cc1)c1cccc(I)c1 12857112 CHJNSBWRJZWYGM-UHFFFAOYSA-N 461.288 3.387 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3 12889257 RNQGLADNZZASLE-SFHVURJKSA-N 465.502 3.396 0 40 JGAB biogenic COc1cc(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 12897593 IBJBJZPTYGGYRU-INIZCTEOSA-N 494.544 3.494 0 40 JGAB Cc1cccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)c1C 12928226 GNBSJHITNNHNBD-IBGZPJMESA-N 462.472 3.480 0 40 JGAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12936948 MWXLSOLNJCMOSO-INIZCTEOSA-N 468.406 3.438 0 40 JGAB COc1cc(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c(OC)cc1Cl 12976248 ARHFIVUZWKLVRP-AATRIKPKSA-N 457.888 3.273 0 40 JGAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3C)NC(C)=O)CC2)cc1 13084913 SHNSJNVLPYZAQZ-DEOSSOPVSA-N 466.582 3.254 0 40 JGAB O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)N[C@H]1CCS(=O)(=O)C1 13097543 YQLBVDHPEUFGJD-HNNXBMFYSA-N 465.593 3.459 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1Cc1ccccc1)NCc1ccc(C(=O)O)cc1 13097860 IZBKXJOTDOLNMY-UHFFFAOYSA-N 465.579 3.029 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1 13501670 WOBWXCDRWSUIGN-UHFFFAOYSA-N 472.517 3.485 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1 13914363 KYBYETTUCOSVJV-KRWDZBQOSA-N 461.927 3.272 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2F)cc1 13930334 CTSMBRKUOWDAPE-QGZVFWFLSA-N 474.583 3.119 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)c3cc(C)n(C)c3C)n2C)S(C)(=O)=O)cc1 15019680 UCRXPQXETYHIOU-UHFFFAOYSA-N 461.613 3.020 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)s1 15194954 PWKOSXYPQKQJSB-RYUDHWBXSA-N 472.972 3.238 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(C)cc4)c3)nc2s1 15771689 VMKKKOAWBUBXLN-UHFFFAOYSA-N 478.530 3.396 0 40 JGAB Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]31)C(=O)N2 16025059 CSOKTWKQHSXGCG-RRHHDSEZSA-N 456.546 3.238 0 40 JGAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCCN1CCOCC1 16042377 BODUHVQGQAWZQY-IZZNHLLZSA-N 486.616 3.160 0 40 JGAB biogenic COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c([nH]c3ccccc32)c1=O 16942861 UYLNUHTYRYOBBG-UHFFFAOYSA-N 466.519 3.026 0 40 JGAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(Cl)cc1 17965757 YGTLPXTZXMSJTM-LJQANCHMSA-N 463.987 3.054 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860749 MOACPMHGXWKFCF-MRXNPFEDSA-N 450.944 3.307 0 40 JGAB COc1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308349 QVYJJELVQPQBTB-HSZRJFAPSA-N 464.518 3.078 0 40 JGAB O=C(NCCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 22505768 ULJMQYPHGRBORK-AWEZNQCLSA-N 475.405 3.409 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccccc2Cl)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697635 GZVBDCYYROHAGV-OAQYLSRUSA-N 463.962 3.026 0 40 JGAB Cc1cc(C)cc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 22914610 VAEMEVUJAKUWSL-QHCPKHFHSA-N 487.600 3.110 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(CCOc2ccccc2)CC1)c1cccs1 23907548 KHBFQWHKMCHBOX-HSZRJFAPSA-N 463.603 3.312 0 40 JGAB Cc1nc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)sc1-c1nccn1C(F)F 31660159 RAKWHMCTKDUSEM-UHFFFAOYSA-N 482.538 3.145 0 40 JGAB Cc1ccc([C@H](C)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1C 32636367 WLIKDMYFWMEUII-KRWDZBQOSA-N 489.619 3.435 0 40 JGAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32640103 IIODRSGGYJGWOX-SJLPKXTDSA-N 465.547 3.295 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(Cl)cc3)CC2)c(C)c1 32943345 BLPZQBRWHQOSFN-UXBLZVDNSA-N 476.982 3.046 0 40 JGAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)nnc12 35528770 HJLGXTKGEPQGKH-UHFFFAOYSA-N 494.621 3.196 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N[C@@H](c1ccccc1)c1ccco1 36446991 PAXLIVKCSLRCLV-NRFANRHFSA-N 480.011 3.207 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 38754537 RORPXUIZDGFLDS-UHFFFAOYSA-N 470.570 3.178 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccccc2F)Oc2ccc(Cl)cc21 38771528 XWWYWSAYPAEGMI-SFHVURJKSA-N 458.964 3.056 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38771706 SYGGMVHGNOHYBW-QHCPKHFHSA-N 466.607 3.163 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(C(=O)NCc4cccs4)CC3)sc2c1 44227605 VAMSRQCFUQQDLA-UHFFFAOYSA-N 478.621 3.322 0 40 JGAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccccc4OC)CC3)c12 57063868 UCWYMQOJPAZLCU-UHFFFAOYSA-N 494.592 3.441 0 40 JGAB Cc1nc(NC(=S)NC(=O)c2ccc3nsnc3c2)ccc1I 59294380 IKCNYYQRPXBZRB-UHFFFAOYSA-N 455.306 3.126 0 40 JGAB COc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C)n2)cc1OC 64948503 XBWUMRZULRLBJT-UHFFFAOYSA-N 485.518 3.496 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205104 DJXXSEITBMFTJB-QFIPXVFZSA-N 454.958 3.333 0 40 JGAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NCCC(C)C)c(=O)n4ccn3n2)cc1 67290649 ATVVAPONYWPBQH-UHFFFAOYSA-N 450.543 3.152 0 40 JGAB Cc1cc(C)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1S(=O)(=O)c1ccccc1 67319298 NHYJQLXUPHYRBN-UHFFFAOYSA-N 489.391 3.377 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689685 APNZRVWVOREJPN-VWLOTQADSA-N 494.592 3.087 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1)NCc1ccccc1 96291484 QZDUSVDAQBLOOE-AREMUKBSSA-N 494.686 3.218 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)COc3ccc(C(C)=O)cc3)C2=O)cc1 97675918 QXFWHVAOEWNLQH-DEDYPNTBSA-N 454.504 3.129 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(OC)cc4)[C@H]23)cc1 100204876 VKPTYGJAWYPTCK-YVPXXBPTSA-N 460.486 3.047 0 40 JGAB C[C@@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)NC1CCCCC1 100430972 PCLFXUCTBIBBOH-AHUIOXCRSA-N 492.620 3.025 0 40 JGAB COc1ccc([C@@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(OC)c(OC)c4)cnn32)cc1 102810679 KIVOSLIZZIPUPI-SFHVURJKSA-N 450.451 3.145 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)cc1C(N)=O 106172113 XTJQBRXRMVJDAU-RTBURBONSA-N 451.589 3.037 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222402956 KDJOGCPBRJEEJE-JOCHJYFZSA-N 499.633 3.252 0 40 JGAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223132143 OMNRXAWMCFKLTC-DNQXCXABSA-N 463.607 3.186 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224002388 MVRFWBQUFKATRO-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB Cc1ccc(-c2noc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 224190907 CGCDYBVJABLXDD-UHFFFAOYSA-N 464.494 3.186 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224683093 HINAZRTYFXHOCM-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COC(=O)c1cc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)ccc1C 224963265 MZVMHJKJJAPTQA-UHFFFAOYSA-N 466.313 3.073 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225357646 BZJNMNHEVHGOQE-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccccc1Cl 225741302 CHYXVXOTHWVIDW-UHFFFAOYSA-N 489.947 3.469 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 226402832 WPAHAKNBAWAPON-RWQNTZCISA-N 474.513 3.355 0 40 JGAB C[C@]12CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1 257257135 KOFBVBJBBRZUFG-NVQXNPDNSA-N 479.556 3.370 0 40 JGAB CCn1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)c(C)n1 257274501 NLIVNTBHISHBLK-AVRDEDQJSA-N 474.989 3.023 0 40 JGAB CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257310633 UFXZGRSDTGBJHP-NBGIEHNGSA-N 455.505 3.138 0 40 JGAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1Cl 408615693 CFVMBKWTEWOKDR-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)no1 408658744 IMYZFRWZOGGBLF-GDVHINKPSA-N 499.523 3.708 0 40 JGAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)OCC)cc1)N1C(=O)c2ccccc2C1=O 408665778 QFYQJPBTOCIIEW-HXUWFJFHSA-N 466.490 3.200 0 40 JGAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(=O)OCC(C)C)c1 408670001 WTKBFIKQBBRZLO-UHFFFAOYSA-N 456.495 3.409 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409144809 GUAXWXCAHZEIES-CXUHLZMHSA-N 476.894 3.487 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OC 409198746 DWFMLRLTEJNUOI-OQLLNIDSSA-N 464.259 3.401 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 409352323 VHFHBJBYKQMCGZ-ZDUSSCGKSA-N 487.969 3.477 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)ccc1OCCn1ccnc1 585286656 HHILJFHXNACLBT-XCZPVHLTSA-N 495.620 3.273 0 40 JGAB COC(=O)C[C@H](c1ccc(Br)s1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418919 QIGIKJSQTVLNQT-CYBMUJFWSA-N 466.357 3.347 0 40 JGAB Cc1nn(C)cc1C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559489 KVARIPMJERGQIE-QHCPKHFHSA-N 497.640 3.133 0 40 JGAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 667489 HRTYULAPPDMFOG-UHFFFAOYSA-N 499.040 3.322 0 40 JGAB Cc1cccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 913655 VRDRIQZSMLBWBG-QGZVFWFLSA-N 470.576 3.211 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N([C@H]3CCC[C@H](C)[C@@H]3C)C2=O)c(OC)c1OC 1862302 GGNQMPXERRPSBP-JEILFUBRSA-N 487.475 3.282 0 40 JGAB Cc1c(C)c2ccc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2130342 YJAXREVEYXNNRU-QVKFZJNVSA-N 478.501 3.485 0 40 JGAB biogenic C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 2341661 MFEWOASOCGWVJY-CQSZACIVSA-N 470.624 3.072 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)C2CCN(C)CC2)sc2c1CC(C)(C)NC2(C)C 2633093 DYRPKMBDBFXFII-UHFFFAOYSA-N 450.649 3.049 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1 3220491 DVGNTMYYQNPZBG-UHFFFAOYSA-N 456.593 3.204 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nnc12 3375818 BCAHAUZREGRZIV-UHFFFAOYSA-N 453.524 3.202 0 40 JGAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NC(=O)NCc1ccco1 3500981 XEFFYPMOXMHWPA-UHFFFAOYSA-N 477.502 3.374 0 40 JGAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 3533697 BSMPQGNLGRZKKZ-UHFFFAOYSA-N 482.967 3.214 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CCC3 6073783 IAPGRSDVBODENS-UHFFFAOYSA-N 472.592 3.282 0 40 JGAB COc1cccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1 6176924 QRRQDSVBKIMTNU-UHFFFAOYSA-N 457.577 3.194 0 40 JGAB C[C@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 6548041 TXMYXWWXHJQKGR-BTKREZLGSA-N 486.572 3.214 0 40 JGAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 8767288 NJSWEHZOXQFCLR-LJQANCHMSA-N 478.622 3.055 0 40 JGAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 8994998 CPOHPTOKJXMIDJ-SANMLTNESA-N 496.608 3.474 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1 9459854 QPOOJNNHEWAVSR-UHFFFAOYSA-N 479.558 3.262 0 40 JGAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9468260 NQAANZXZHVFBEP-UHFFFAOYSA-N 498.557 3.167 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cc2C1=O 9701095 SHFOTGWIJCQXQV-UHFFFAOYSA-N 489.322 3.186 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N(C)C 9712055 GIMNKLHZGWDAAU-MRXNPFEDSA-N 479.986 3.090 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 9726060 GHEAKAPBSAMOQU-KRWDZBQOSA-N 480.633 3.003 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1 9741416 HMVLDKUNSNSSSP-FQEVSTJZSA-N 460.552 3.143 0 40 JGAB Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1S(=O)(=O)N(C)C 9960842 RJVZHFMQTWWWCJ-UHFFFAOYSA-N 460.943 3.005 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccncc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9973798 UAZNVBLAJWTORR-LEWJYISDSA-N 462.458 3.173 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)o2)cc1OC 10220603 RZUULJUYWGTFPS-GFCCVEGCSA-N 498.970 3.261 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C1CCCCC1 11020221 CQAURJWUZWKGHK-CYBMUJFWSA-N 477.587 3.412 0 40 JGAB CCOC(=O)C1=C(CSc2nc(C)c(CCSC)[nH]2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 12412595 LPGVUZWUTISZGS-IBGZPJMESA-N 490.607 3.316 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)C(=O)NC1CCCC1)c1cnc2ccccc2c1 12641179 KORVOKAIPLKVCD-XMMPIXPASA-N 474.561 3.131 0 40 JGAB O=S(=O)(c1cccs1)N1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1 12679716 RWXIUZWDWMGQNI-UHFFFAOYSA-N 450.611 3.245 0 40 JGAB C[C@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12685170 AHSJMPSDVDZEIZ-FQEVSTJZSA-N 470.639 3.184 0 40 JGAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cs1 12892124 VEAQUXCUBFJKFA-JCGIZDLHSA-N 485.562 3.443 0 40 JGAB CC(C)[C@@H](NC(=O)COC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccc2c(c1)OCCO2 12937999 CCPVRFZKIOXYFV-JOCHJYFZSA-N 452.511 3.454 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12949381 YGFZVJBVCFQJDV-DHZHZOJOSA-N 480.489 3.268 0 40 JGAB Cc1nc(-c2cccs2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13125900 MIHIEBOCCQFWPV-UHFFFAOYSA-N 491.616 3.098 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@@H](c3nnnn3Cc3ccc(F)cc3)C(C)C)cc2c1 13500533 WECJMKMCLDDAAL-XMMPIXPASA-N 494.571 3.292 0 40 JGAB O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1 13501987 UOSULKJXTQCKPN-UHFFFAOYSA-N 460.943 3.453 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ncc(C)s1 13627671 RKWSVLKZIDOSCJ-QOKNQOGYSA-N 496.630 3.161 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccccc1 13669295 CEZOGDDPMVCISV-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB CC(C)c1ccc(N(CC(=O)NCc2nnc3ccccn23)S(=O)(=O)c2ccccc2)cc1 14129380 YFOROUOZRRENJP-UHFFFAOYSA-N 463.563 3.364 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019050 ZQXUZGXAKQVSSW-CQSZACIVSA-N 465.535 3.235 0 40 JGAB Cc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]31)C(=O)N2 16025057 CSOKTWKQHSXGCG-RJESQKRESA-N 456.546 3.238 0 40 JGAB CSc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)c1 16840216 INKBFJXPIGMGDM-UHFFFAOYSA-N 482.606 3.219 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 17132505 QWUJQNRSLVUSRI-UHFFFAOYSA-N 450.470 3.316 0 40 JGAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 19499636 LNSHRBKYLXSFBS-QFIPXVFZSA-N 489.580 3.109 0 40 JGAB CC(C)Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)cc1F 19852567 YNGUBFQIKVMIEK-UHFFFAOYSA-N 486.411 3.399 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1 20097729 IBTPHWNKNBLVEI-NMWVFERUSA-N 483.634 3.471 0 40 JGAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2CCN(Cc3cccs3)CC2)c2ccccc2N1 21308940 PCLIVDXKZPGQAX-GOSISDBHSA-N 452.502 3.172 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)C1 22792380 SSNDTYQRYZCPKN-HDICACEKSA-N 497.640 3.413 0 40 JGAB O=C(C1CCN(c2ccc3nnnn3n2)CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 22964145 OQDGLFVTBOFWSH-UHFFFAOYSA-N 474.594 3.304 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1 24600924 CVWCYJMZKOGUCR-UHFFFAOYSA-N 459.660 3.425 0 40 JGAB O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 28835173 JGVZUCNOLBLVIR-AQTBWJFISA-N 498.561 3.441 0 40 JGAB C[C@@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc(NS(C)(=O)=O)cc1 32035271 KJBNAXRZVPOEMD-CYBMUJFWSA-N 467.927 3.230 0 40 JGAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1 32640252 UWJLQJVXZIXNLF-PKOBYXMFSA-N 465.547 3.295 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccc(OCc4c(C)noc4C)cc3)nc2c1 32666653 YPJIBSULQMKLKG-UHFFFAOYSA-N 463.446 3.251 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)n2)cc1 32719684 NHIOZJAMZUPHDQ-NRFANRHFSA-N 486.619 3.388 0 40 JGAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1nc2ccccc2n1C(F)F 32885682 HJNZJAXZMCKIPV-QHCPKHFHSA-N 454.433 3.474 0 40 JGAB O=S(=O)(NCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 32933537 OTYGOUGLXWIVSN-UHFFFAOYSA-N 492.550 3.266 0 40 JGAB CCOc1ccccc1CNC(=O)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301025 IMWAAXXNCAIIMH-UHFFFAOYSA-N 486.638 3.188 0 40 JGAB O=C(Nc1ccccc1Cl)Nc1snnc1C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 33436087 LZGUWMHCMFYVLL-OLZOCXBDSA-N 470.942 3.257 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)OC(C)C)c4ccccc34)C2=O)o1 33716366 XTOFUCHHWTYAOK-ZDLGFXPLSA-N 465.462 3.065 0 40 JGAB Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)NC2=O)cc1 35432721 GLMLHZIPIZBIJO-UHFFFAOYSA-N 451.470 3.114 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 38756017 BMFYXOKMHJIIEX-UHFFFAOYSA-N 491.635 3.039 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(OC)c1OC 44903112 MQKIMUJMPJEPFO-UHFFFAOYSA-N 497.013 3.224 0 40 JGAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(Br)cc1 58104901 RFTHJOVTFYIUMR-XNTDXEJSSA-N 464.385 3.006 0 40 JGAB Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)c(Br)c1 67300352 UWHROYURXKJMSQ-UHFFFAOYSA-N 456.340 3.463 0 40 JGAB CC(C)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C 100911644 AQIRTNKRJPPRKS-GHVJWSGMSA-N 459.593 3.125 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 135642428 DBXYKDLZXVQHQJ-PWWKTKHKSA-N 498.583 3.430 0 40 JGAB O=C(c1ccc(Br)cc1)[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1ccccc1=O 199402933 PMBHXGZZXYEINF-QHCPKHFHSA-N 494.389 3.379 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OC 205857200 ODGCSAOQDBBFJA-NTEUORMPSA-N 455.330 3.125 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(OC)cc3)CC2)cc1C 222577593 NUJLVKVWHXQQJM-UHFFFAOYSA-N 460.596 3.462 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222939837 CKFBQWHJEWSRFP-JOCHJYFZSA-N 494.057 3.335 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223111713 RFQVIRNHKASTOD-DLBZAZTESA-N 481.565 3.063 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223121266 CZEYADLEDYLLAR-FQEVSTJZSA-N 480.030 3.222 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223186077 TTWSCULKMHVJQF-NRFANRHFSA-N 480.030 3.440 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223675493 QEBYLAOKCJSBTL-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223788281 RZPOSYKXQJMBQK-INIZCTEOSA-N 483.993 3.107 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224067212 NHALPJLOHPZPCK-SFHVURJKSA-N 480.030 3.010 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224239450 PVSXCELLPRDGAA-QHCPKHFHSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1CCC[C@@H](C)C1 224503616 FMGNREGISKDHPX-HXUWFJFHSA-N 465.660 3.041 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1OC 224689427 GTSDQQLPUBIYMJ-IBGZPJMESA-N 489.638 3.161 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 225000231 WZTMNHWNLOWJLB-UHFFFAOYSA-N 471.623 3.136 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502397 HDVBQKHAYQYPBI-NRFANRHFSA-N 473.639 3.320 0 40 JGAB COc1ccc2c(c1)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)CC(C)(C)O2 225819748 HAJDSWHRGMJGAP-IBGZPJMESA-N 464.609 3.456 0 40 JGAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)NC1CCCCC1 245230313 PCLFXUCTBIBBOH-CVTBUWDKSA-N 492.620 3.025 0 40 JGAB COC(=O)[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccc(OCc2ccccc2)c(OC)c1 247813268 DQRLATNPTFNAIS-WOIUINJBSA-N 455.507 3.496 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN3[C@H](c4ccc(F)cc4)C[C@]4(C)NC(=O)CCCC[C@H]34)ccc21 257264547 LUYMBQZYUMGCFS-WCYRKSIYSA-N 493.583 3.219 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)c1 257273884 NIPGNCSJKJOWPV-JOCHJYFZSA-N 482.986 3.083 0 40 JGAB Cc1cccnc1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257298081 RKBKGFVHBHEQQC-VWLOTQADSA-N 455.530 3.079 0 40 JGAB O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@@H](Cc2ccc3ccoc3c2)C1 257331766 XUEHDDRDMBCFGK-QFIPXVFZSA-N 464.562 3.475 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260717001 FEVGXWFBLIAVOJ-HXUWFJFHSA-N 489.638 3.102 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(C)(=O)=O)cc1 260895177 IUWFXDDYLVVFOS-CQSZACIVSA-N 463.581 3.275 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2CC)c1 408594970 DQFRMUVJOJDNDK-UHFFFAOYSA-N 499.568 3.317 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1 408598160 XNVFUQBHINGPNZ-CXUHLZMHSA-N 475.295 3.404 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408618990 HJERZWKFRCLAQA-MRXNPFEDSA-N 485.528 3.120 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408651766 DUQGKWAHCSTZOZ-ZDUSSCGKSA-N 465.289 3.315 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)cc1 408666579 RCMNMEJGCMKVCP-UTZTXDCNSA-N 487.512 3.142 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408705080 XYDALWORQHQNMB-UHFFFAOYSA-N 475.567 3.130 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 409164748 NHCYIAJJOSEKAJ-UHFFFAOYSA-N 459.959 3.067 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)cc1 409252751 DMONKTYPZHHGFM-UHFFFAOYSA-N 454.932 3.078 0 40 JGAB COCC12CCCCN(C(=O)c3cncnc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643579032 QCZPTQCUXAHRMS-UHFFFAOYSA-N 466.582 3.359 0 40 JGAB COc1ccccc1CN1Cc2ccccc2N(C(C)=O)CC[C@H]2CC[C@@H](C1)N2S(C)(=O)=O 2037949729 WEMZCHGGFIFYMD-PKTZIBPZSA-N 471.623 3.247 0 40 JGAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 879700 GUUXKHHYNNFKGX-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB Cc1ccc(Cn2c(SCc3nnc(-c4ccccc4)o3)nc3c2c(=O)n(C)c(=O)n3C)cc1 930519 QQVHRDQPQWKQMV-UHFFFAOYSA-N 474.546 3.133 0 40 JGAB CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 1053868 MTMMUBFOEWWMQX-UHFFFAOYSA-N 460.358 3.102 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(Cl)cc2Cl)cc1 1100111 RKHVVZITSNXWOW-UHFFFAOYSA-N 498.432 3.217 0 40 JGAB Cc1cc(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2131179 IFCUSJKPOJOJFZ-SPLOXXLWSA-N 490.512 3.356 0 40 JGAB biogenic CC[C@H](C)COC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2403502 OGWJZPLCMQZEBA-HNNXBMFYSA-N 481.578 3.260 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@H]1c1ccccc1Cl 2440748 XRKJYBFPABDBJP-HXUWFJFHSA-N 480.904 3.455 0 40 JGAB O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(C2CCCCC2)CC1 2959310 URLPAZHPEPACMM-WOJBJXKFSA-N 497.086 3.111 0 40 JGAB Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCCCC1 3216012 IMWXLLZKOVQXEA-UHFFFAOYSA-N 493.632 3.435 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(Cl)c1 3304140 VCOJDANDUKKVKZ-UHFFFAOYSA-N 460.936 3.123 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C)sc(C(C)=O)c1C 3373350 GXGUOKUZWAQCFK-UHFFFAOYSA-N 459.549 3.414 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161947 FHFCVAOWUBVVKC-MRXNPFEDSA-N 484.969 3.197 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)NC(=O)NC1CCCCC1 8751376 UBDAKVIKDSUTEQ-CQSZACIVSA-N 453.381 3.175 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c1 9054466 ULYVYJPMTLMXQN-UHFFFAOYSA-N 477.637 3.246 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2nn(CC)c(=O)c3ccccc23)sc2c1CCCC2 9119981 SYYCPMJUEVBISP-UHFFFAOYSA-N 483.546 3.329 0 40 JGAB COc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9127357 IDUFLRBNWOIPKN-UHFFFAOYSA-N 454.548 3.150 0 40 JGAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCCN12 9329681 YYPVCPVJHWPEMG-DUHPJZPXSA-N 465.937 3.194 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)cc1OC 9573722 PMIMTQUHAGSRMJ-UHFFFAOYSA-N 484.553 3.443 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)c1 9589539 IYQFTUWTSALUHJ-UHFFFAOYSA-N 452.532 3.323 0 40 JGAB O=C(COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1)N1CCCCCC1 9670810 VQBBNAWVEALGPU-UHFFFAOYSA-N 472.401 3.481 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)NC(=O)N[C@@H]1c1ccccc1 9683119 JLOXWADORQOKIR-BWKNWUBXSA-N 493.541 3.030 0 40 JGAB COc1ccc(OC)c(-c2csc(NC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)n2)c1 9729562 YMEZUKQWMGCTSQ-UHFFFAOYSA-N 458.540 3.411 0 40 JGAB O=C(CCc1nc(-c2ccsc2)no1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9783274 PNTXIPIEIXDCLT-UHFFFAOYSA-N 496.980 3.279 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCC(CC)CC2)C1=O 9866458 PBYPTMBOWPMZGF-UHFFFAOYSA-N 459.572 3.428 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2ccc(=O)n(C)n2)c1 10324768 FZVDYDQLFPSKKX-UHFFFAOYSA-N 464.341 3.409 0 40 JGAB O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 10381819 SOWHORNUGGSYPK-LJQANCHMSA-N 464.543 3.136 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(C[C@@H](O)COc3cccc(Br)c3)C2=O)cc1 12980138 NTSJERURZKHASA-VGSWGCGISA-N 477.355 3.141 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1 12984183 AFYITQJHIAROGI-UHFFFAOYSA-N 469.607 3.474 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 13002551 DPLCAAUBLLPWHU-UHFFFAOYSA-N 452.580 3.206 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 13041077 XPVHESOIQPOHFO-UHFFFAOYSA-N 498.571 3.497 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1cccs1 13164202 ZCVKDIRXAIQXQB-MRXNPFEDSA-N 478.665 3.295 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc(OC)cc2)cc1 13501635 UFGGEJLYAMCSSU-UHFFFAOYSA-N 482.562 3.229 0 40 JGAB CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565561 QIHBBYJOHNKYNZ-SANMLTNESA-N 493.629 3.165 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)Cc2ccccc2)cc1OC 15109121 BMYFJQPANCJHPK-OAQYLSRUSA-N 487.556 3.011 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN[C@@H](C)c2ccccc2Cl)C2CCCC2)c(=O)[nH]c1=O 15481854 RUQQHMCAVLOAAJ-HNNXBMFYSA-N 461.994 3.199 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 15608938 DYMAMMLDLODHAF-QGZVFWFLSA-N 473.595 3.263 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc(OC)c1OC 15704558 HBEWMZXNVBXONX-NSHDSACASA-N 482.411 3.262 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 16005189 LWPICKNBAKWJKU-UHFFFAOYSA-N 489.928 3.281 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCOCC4)n3)cc2)cc1 17013783 PKHIXDQQEIXXLK-UHFFFAOYSA-N 455.540 3.175 0 40 JGAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 19220737 AXODXFNVSIKTGS-XMMPIXPASA-N 471.609 3.485 0 40 JGAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 20098003 WIALVCDQJPYQDS-XMMPIXPASA-N 499.725 3.028 0 40 JGAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(C)c1 20152880 RZGUHIACLJTLNB-UHFFFAOYSA-N 488.544 3.027 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)c1 20234159 XSSULKRHLHGQNJ-UHFFFAOYSA-N 470.503 3.236 0 40 JGAB O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 20463355 XQUJYALYXJUIHB-SFTDATJTSA-N 482.625 3.486 0 40 JGAB biogenic,in-vitro CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3C2=O)cc1 20837598 PLZWEMTUERXYCL-HZPDHXFCSA-N 477.517 3.392 0 40 JGAB COc1ccc(-n2cc(C(=O)OCc3cc(=O)n4ccccc4n3)c3ccccc3c2=O)cc1 21359948 AOFWIFSPPKBCCX-UHFFFAOYSA-N 453.454 3.364 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 21622904 RGNWJBUZLGBIJY-SFHVURJKSA-N 457.644 3.314 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)N2CCOCC2)cc1 22444814 MHMRWJVQUMMFDP-RUZDIDTESA-N 495.601 3.299 0 40 JGAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)n2)c(OC)c1 23957135 QWMICTZQYROEHP-NRFANRHFSA-N 487.310 3.484 0 40 JGAB CCOc1c(Br)cc(C(=O)N(CCOC)Cc2nc3ccccc3c(=O)[nH]2)cc1OC 23996233 FRSNUIFLXXBTEL-UHFFFAOYSA-N 490.354 3.382 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 24606282 CRZXPFJNSZKDQX-UHFFFAOYSA-N 484.603 3.113 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc2c(c1)OCCCO2 24835231 VYGWHQYIWBYNOC-UHFFFAOYSA-N 489.594 3.472 0 40 JGAB COc1ccc(NC(=O)N(O)[C@@H]2N(CCN3CCOCC3)C(=S)SC2(C)C)cc1Cl 24983678 KKISDJKEGCTDMU-INIZCTEOSA-N 475.036 3.342 0 40 JGAB O=C([C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(c2ccccc2)CC1 26112998 ZZUYOBJGDCCBLD-RUZDIDTESA-N 477.586 3.133 0 40 JGAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1)C12CC3CC(CC(C3)C1)C2 28632016 DTZFANCPRLJWAN-JOBLRYOWSA-N 462.660 3.240 0 40 JGAB CCCN(CC(=O)Nc1ccc(I)cc1)Cc1nc2ccsc2c(=O)[nH]1 32873646 QEEJZUXANIFRME-UHFFFAOYSA-N 482.347 3.440 0 40 JGAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O 32879147 BIBDEWHRMUUINJ-OAQYLSRUSA-N 494.617 3.242 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc(NS(C)(=O)=O)cc1 32926622 PQOREEIUGCZMMB-QGZVFWFLSA-N 487.603 3.374 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccnn1C1CCCC1 35355286 HWYQKWCVZZGGTP-UHFFFAOYSA-N 467.595 3.096 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)CN2CCc3sccc3[C@H]2c2cccs2)c(=O)[nH]c1=O 36383615 WKGPSRFMFRRVLX-IBGZPJMESA-N 487.651 3.043 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)N[C@@H](C)c1ccc2c(c1)OCO2 36395465 BBJDLCNWHIVDCW-WMZOPIPTSA-N 464.609 3.310 0 40 JGAB O=C(NCc1ccc(F)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 38755972 AQQHXZWLVCYNJM-UHFFFAOYSA-N 467.566 3.262 0 40 JGAB COC(=O)CN(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1 40146414 QMKBSBZEHVWBAI-UHFFFAOYSA-N 470.950 3.082 0 40 JGAB O=C(NCC1CCN(C(=O)COc2ccccc2)CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 43941778 KTMAIRQGRNSJBG-UHFFFAOYSA-N 463.456 3.078 0 40 JGAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1)c1ccc2c(c1)OCO2 72321116 XJNCVMNIBGQHFR-PXDATVDWSA-N 460.486 3.129 0 40 JGAB biogenic,in-vitro COCCN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(NC(C)=O)cc1 95116871 ONHPMZMNZOPAGM-OAQYLSRUSA-N 495.601 3.451 0 40 JGAB COc1ccc(CN2CCC(NC(=O)C[C@H](Cn3cnnn3)c3ccc(Cl)cc3)CC2)cc1OC 95472125 PKYVWCZRSHTBPW-HXUWFJFHSA-N 499.015 3.298 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCC(=O)Nc1ccccc1 96577047 HVDGQCOANPATCM-OVCLIPMQSA-N 460.284 3.046 0 40 JGAB CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)([C@@H]1C(=O)N(c2ccccc2)N=C1C)C(F)(F)F 100095326 JRGLSQSBYZGBOU-UWJYYQICSA-N 465.403 3.459 0 40 JGAB COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)cc1 100181086 BRWSJKHDWMDWKC-QFIPXVFZSA-N 475.570 3.442 0 40 JGAB Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)n2)cc1 101272638 XNNGHSYPGYGTBB-DLBZAZTESA-N 467.283 3.301 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](c4ccccc4)C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102540549 JVAGYIIXPNPQPD-JVFOSQBJSA-N 451.906 3.491 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2CC)cc1 108273199 HJVHFUKFXWBFJI-FQEVSTJZSA-N 483.594 3.063 0 40 JGAB CCOC(=O)[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218226496 HUHCKIPGDXKJLU-HBFSDRIKSA-N 452.370 3.205 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCCNc1ccnc2cc(Cl)ccc12 222816046 UIYDPQHQMYUVBU-UHFFFAOYSA-N 476.986 3.054 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222958463 GBNNKDRWUZTABX-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 223277658 XEGLXKLKUUPVOW-ZDUSSCGKSA-N 471.373 3.110 0 40 JGAB C[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223875039 ILXXHMMMSBDPOC-OAHLLOKOSA-N 473.016 3.167 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 223922041 BWZXUKAJURPJTC-UHFFFAOYSA-N 470.547 3.338 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-n1cnnc1 224005154 JTPJNQKTVUEUFS-FCHUYYIVSA-N 459.535 3.309 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224632334 WWNBARKFKWZUBM-VXNXHJTFSA-N 479.621 3.236 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225509596 OVQUHSFUONCRRR-FQEVSTJZSA-N 478.574 3.051 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225525637 WOYZLQOVVOVXGT-UHFFFAOYSA-N 473.595 3.191 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225534910 DIRMKBCYSSXBDH-IBGZPJMESA-N 456.543 3.037 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 225566985 DOVAQXASEKHRND-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccccc1 256055633 NYVDUOAAFZFOET-JCMHNJIXSA-N 499.552 3.177 0 40 JGAB COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)CN2Cc1ccccc1OCCCN(C)C 257256064 KJYDUUBDCTWJFS-ZONZVBGPSA-N 495.664 3.489 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cccc(Cl)c3)CCO2)CC1 257327433 XBIVVTBGTJWJJX-VWLOTQADSA-N 475.992 3.293 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(CN4CCCCC4)c3)C2)cc1 260894955 GXFVAQPUHCKMNT-QHCPKHFHSA-N 485.650 3.398 0 40 JGAB COc1cc(C(=O)N2CCN([C@@H](CCC(=O)O)c3ccc(C)cc3)CC2)cc(OC)c1OC 408606658 JPHDLSRJUXKUAJ-FQEVSTJZSA-N 456.539 3.385 0 40 JGAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)C1 408615539 QJRBBUHQTNRMSB-QGZVFWFLSA-N 473.957 3.172 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1C 408650540 BMFBHXFVBOSHSG-IBGZPJMESA-N 452.507 3.403 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408667364 STUVAPIXBCEJCW-DTJFYBITSA-N 460.486 3.192 0 40 JGAB COc1ccc(CCNC(=O)C[C@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1 1547138477 MHMAMHPBHMHKCX-KRWDZBQOSA-N 491.382 3.473 0 40 JGAB biogenic CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 670652 HYZOYWQDAKBQJA-UHFFFAOYSA-N 471.560 3.197 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1Cl 2276304 GNSACJDFUHTBNJ-CNSVBDKNSA-N 498.988 3.469 0 40 JGAB CCOC(=O)[C@](NC(=O)Nc1sc2c(c1C(N)=O)CCCC2)(OCC(F)(F)F)C(F)(F)F 2282687 FDQWSLPMRWKXAL-INIZCTEOSA-N 491.410 3.248 0 40 JGAB Nn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1ccc(OC(F)F)cc1 3380704 FSXBCJCYHDGRMH-UHFFFAOYSA-N 495.309 3.323 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCCC(C)C)c1ccc(OC)cc1 4093399 ACKCBBOTSIKVSS-VWLOTQADSA-N 484.597 3.188 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCc2ccccc21)OCO3 6446389 AJROPXYJSGWCPG-RUZDIDTESA-N 478.512 3.444 0 40 JGAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1 9156078 VMSLEDPIRYOENI-UHFFFAOYSA-N 479.562 3.034 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 9255368 UMUVGDYSYBGFJD-JOCHJYFZSA-N 496.658 3.417 0 40 JGAB CC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9332619 ATPVAUNYTSMOMU-UHFFFAOYSA-N 487.361 3.234 0 40 JGAB CCn1c(Cn2nnc(-c3ccc(F)cc3)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9378244 SIKQACAWYKCZOO-UHFFFAOYSA-N 469.546 3.072 0 40 JGAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccco3)C2)c1 9380920 XRLCFSDIFGCLAU-LJQANCHMSA-N 463.512 3.330 0 40 JGAB COc1cc([C@H]2CC(=O)N(CC(=O)N3CCOCC3)c3ccccc3S2)cc(OC)c1OC 9414561 KQZXIEGPLXDTTE-OAQYLSRUSA-N 472.563 3.141 0 40 JGAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(Oc3ccccc3)c2)c(=O)[nH]c1=O 9576128 ZJSRTOGUNBHGMX-UHFFFAOYSA-N 486.528 3.405 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@@H](C)c3cc4ccccc4o3)CC2)cc1 9580555 KWZWDNUDWXCOQY-IBGZPJMESA-N 455.580 3.315 0 40 JGAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)S(=O)(=O)/C=C/c1ccccc1 9591429 SWGVLGULEBUKPF-MDZDMXLPSA-N 457.533 3.410 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1csc(N2CCCC2=O)n1 9666844 QCEBWTWGMCTDKU-UHFFFAOYSA-N 492.623 3.024 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9670192 PBUNJFVDXNTVNS-UHFFFAOYSA-N 490.593 3.016 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nn1-c1ccccc1Cl 9713659 LWEDCCDMRQPNTL-UHFFFAOYSA-N 472.954 3.231 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 9794067 KCCUQRIOYDQCCB-QFBILLFUSA-N 453.564 3.381 0 40 JGAB CCc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9806396 SSVPNKASOLBHJO-NRFANRHFSA-N 457.596 3.082 0 40 JGAB CCc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 9846757 OHUQBGSWFXOJMX-IBGZPJMESA-N 463.534 3.208 0 40 JGAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1 9958923 GKOZJRFCLXSUTK-OAHLLOKOSA-N 454.508 3.287 0 40 JGAB Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1C 10027409 FIMZTSHCNBQVHQ-NRFANRHFSA-N 496.614 3.473 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10289256 ODHHXOBUXIGQRW-UHFFFAOYSA-N 463.408 3.138 0 40 JGAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(OC)c(O)c(OC)c1 10353794 QDHFWXUYAGQHOA-NRFANRHFSA-N 486.546 3.454 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc4c(c3)OCO4)c2)cc1 12541887 GBQZIPMMRINJLI-UHFFFAOYSA-N 454.504 3.497 0 40 JGAB COc1cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@@H]2CCCO2)cc(Cl)c1OC 12551399 ZGZXSWXNVWBQHJ-KRWDZBQOSA-N 496.951 3.451 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(Cl)cc3)n2)o1 12705027 OTHVQWIOLFUTKA-UHFFFAOYSA-N 456.934 3.377 0 40 JGAB Cc1nc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cs1 12820012 AOQYUKQQSWWFHH-UHFFFAOYSA-N 495.570 3.116 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(N3CCCC3)n2C2CC2)NC(=O)N[C@@H]1c1cccs1 12967916 LCZYNMKSPCSHJI-QGZVFWFLSA-N 474.612 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CC(=O)Nc3ccccc3Cl)CC2)cc1 12976931 VPMKMWJKMWQMGQ-UHFFFAOYSA-N 463.987 3.146 0 40 JGAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13114624 QWERHJGVEMCQDZ-UHFFFAOYSA-N 497.573 3.354 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 13117264 PRTLIARMDLPQQG-JOCHJYFZSA-N 491.679 3.280 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13508786 VIGWZKROZWNJSZ-RUZDIDTESA-N 457.534 3.277 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1 13581661 XPCMGKBMMRLZBW-UHFFFAOYSA-N 487.622 3.231 0 40 JGAB CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CC[C@H](N1CCN(c3ccccc3OC)CC1)C2 14534811 SAKYSOGUTCGREK-FQEVSTJZSA-N 477.609 3.456 0 40 JGAB Cc1cc(=O)oc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)ccc12 14722283 NUKXBOXCCBMMPX-UHFFFAOYSA-N 462.474 3.419 0 40 JGAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1cccc2nsnc12 19076997 VWHUPYTZJDRXST-QGZVFWFLSA-N 458.565 3.033 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008027 BURZEJMUSMZMKW-HXUWFJFHSA-N 456.495 3.125 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1OC 20022889 VTFAQBPDRSCUFO-UHFFFAOYSA-N 482.986 3.227 0 40 JGAB CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(N2CCCC2=O)ccc1C 20609178 OOWWPONBEOMMJZ-NRFANRHFSA-N 469.563 3.056 0 40 JGAB Cc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786299 DWGIGSIDKWFYFP-IBGZPJMESA-N 468.531 3.251 0 40 JGAB C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NCc1ccc2c(c1)OCO2 21841228 ASQDQRPFCPSCLW-AWEZNQCLSA-N 479.455 3.294 0 40 JGAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCc2sccc2C1 22476551 WYKXFHLXOCJXLW-GFCCVEGCSA-N 461.428 3.310 0 40 JGAB CC(=O)c1cccc(N2C(=O)C[C@H](Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)C2=O)c1 23043064 GNSHTGWKTLWWAY-QHCPKHFHSA-N 477.542 3.458 0 40 JGAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2ccc(F)cc2F)CSC3)cc1 23139564 AWLPQJJMAMXIQE-UHFFFAOYSA-N 458.490 3.485 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@H]1CN(Cc3ccccc3)CCO1)n2CC 24336162 MYAUICQAAUCNAD-NRFANRHFSA-N 496.633 3.342 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)CNc1ncccn1 24761076 OLXLEADPYVQVJZ-AWEZNQCLSA-N 454.508 3.364 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)c1 24829182 HFIWTKAWGZFDPI-UHFFFAOYSA-N 454.371 3.391 0 40 JGAB O=C(CNC(=O)Nc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 25958847 PSUQSIMTQMKEKU-UHFFFAOYSA-N 496.545 3.409 0 40 JGAB COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCNc4cc(=O)oc5ccccc45)CC3)c2c1 31811501 FEHLINGNAOSKPQ-VWLOTQADSA-N 476.533 3.138 0 40 JGAB Cc1nc2ccccc2nc1CS[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32814577 ZDVDYJOOHQMNLZ-GOSISDBHSA-N 470.620 3.093 0 40 JGAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cc(OC)cc(OC)c4)nc3s2)cc1 32996108 GDMBBQXQNYIRAH-UHFFFAOYSA-N 467.507 3.166 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC(c3ccccc3)c3ccccc3)c2)CC1 36386193 WNXDRSLSBDRECH-UHFFFAOYSA-N 463.603 3.185 0 40 JGAB Cc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2nc3n(c2n1)CCCCC3 39554666 CSFNWWQDYDRENK-GZTJUZNOSA-N 479.606 3.225 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@@H](C)c3sc(C)nc3C)CC2=O)cc1 48308656 DXHXWRGKIVQRRC-DOTOQJQBSA-N 478.640 3.021 0 40 JGAB COc1ccc(-c2csc3nc(C)nc(N4CCN(CC(=O)NC5CC5)CC4)c23)cc1OC 58160496 ZMZFZWDRHMTGDA-UHFFFAOYSA-N 467.595 3.085 0 40 JGAB COc1ccc(NC(=O)c2nnc(CN3CCN(C(=O)Nc4cccc(C)c4)CC3)s2)cc1 65476308 SABPEBBIZGMAAY-UHFFFAOYSA-N 466.567 3.457 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1cc(OC)c3c(c1OC)OCO3)CC(=O)N2c1ccccc1 66089713 OALUFLZIKCCLOK-OAHLLOKOSA-N 498.513 3.029 0 40 JGAB O=C(COc1ccccc1)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1 72321414 ULSYSECEUSEFSQ-ZEQKJWHPSA-N 464.493 3.304 0 40 JGAB biogenic,in-vitro CCN(CC)Cc1nc(C2(NC(=O)CCc3nc(=O)c4c(C)c(C)sc4[nH]3)CCCC2)no1 78720167 UNXUCVSVQVGLMW-UHFFFAOYSA-N 472.615 3.345 0 40 JGAB CCN(CC)C(=O)N1CCC[C@H](C(=O)OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 95947494 XNCCSLDLHNSCJK-KRWDZBQOSA-N 479.624 3.431 0 40 JGAB O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1)c1ccc(F)cc1 95948813 GFWKBOOZBWWRDT-UHFFFAOYSA-N 498.458 3.464 0 40 JGAB COc1cc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 96336050 HNCJITGISJTBAC-NFBKMPQASA-N 481.457 3.234 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H]3C=C(C)c4ccccc4N23)cc1 101479115 DQESSOZUHYOCGP-IOTHUQQFSA-N 472.541 3.332 0 40 JGAB CCc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 101488889 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455.349 3.328 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500532 VEKZUOVKBMGTHA-NFBKMPQASA-N 482.585 3.177 0 40 JGAB Cc1onc(C(C)C)c1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 257329741 XLIOLAWFDMWUJA-FPOVZHCZSA-N 455.555 3.265 0 40 JGAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 260836557 QVQAMGFYSNUUQP-OXJNMPFZSA-N 462.568 3.279 0 40 JGAB CC(C)CNC(=O)c1nnc2n1C[C@H]1N(C(=O)c3ccccc3)CC[C@@]1(c1ccccc1)CC2 306142858 XMRPRZOPIBKHDO-AJTFRIOCSA-N 457.578 3.463 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 408622036 AFDWIELNUDZHBB-UHFFFAOYSA-N 482.400 3.382 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408639950 HPMNGHFJJWPYKY-DLQIGINHSA-N 486.524 3.274 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@H]1c1ccco1 408732210 PLHUJEJVJPQABB-QMJOVRGKSA-N 473.348 3.263 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 409146880 TVBJYVDEMZCSBN-UHFFFAOYSA-N 456.395 3.417 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCC(=O)O 409166360 DKYDKUAUYSQQEM-LICLKQGHSA-N 456.476 3.142 0 40 JGAB Cc1cc2nc3s/c(=C\c4ccc(OCC(=O)O)c(Br)c4)c(=O)n3c2cc1C 409394382 ZRVPFXADGQKIKU-IUXPMGMMSA-N 459.321 3.300 0 40 JGAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H](N2CCCC2)C1 643558082 BQLUXHVWKOBJEL-RUZDIDTESA-N 496.696 3.077 0 40 JGAB COc1ccc(CN(C)C)cc1CN1CC(=O)NCCCCCOc2ccc(CCC(=O)O)cc2C1 643571511 BNRZQBDERAZSAE-UHFFFAOYSA-N 497.636 3.455 0 40 JGAB CN1CC2(CCN(C(=O)CCC3CCCCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037946851 FNHKAMBFTFSSLP-BJKOFHAPSA-N 486.653 3.161 0 40 JGAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(I)c1)C2=O 2634528 ZWBLUSZQDPCMHS-CWTRNNRKSA-N 469.323 3.367 0 40 JGAB COC(=O)c1sc2ncn3nc(-c4ccn(Cn5nc(C)c(Cl)c5C)n4)nc3c2c1C 2804135 QWAZGTJCTUISEP-UHFFFAOYSA-N 456.919 3.270 0 40 JGAB C[C@@H]1CCc2nc3ccccc3c(C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1 3165457 ZICDFSXBQFNQBM-HUUCEWRRSA-N 467.547 3.191 0 40 JGAB COc1ccc(CC(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 3375454 BRFQHMBXGXTDKL-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB CN(CC(=O)NCc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3391189 MWHJUUXRWHPTOH-UHFFFAOYSA-N 457.836 3.274 0 40 JGAB C[C@@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 5664959 UTEZHORWKBBBND-FDOIUOMOSA-N 476.481 3.400 0 40 JGAB in-vitro Cc1ccc2c(c1)c1c3n2CCN(C[C@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@@H]3CCC1 6281474 MFVKDNKNTHGWSQ-HYBUGGRVSA-N 462.594 3.055 0 40 JGAB CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1 8790484 IAICUWRQPJVMKF-ZEQRLZLVSA-N 482.600 3.104 0 40 JGAB biogenic Cc1cc(C(=O)COC(=O)CCn2c(C)csc2=O)c(C)n1Cc1ccc2c(c1)OCO2 9050556 BUCQFTUMHBNHDU-UHFFFAOYSA-N 456.520 3.230 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)cc1 9215580 IEBMDBGXQFLYAN-ZFFYZDHPSA-N 478.508 3.407 0 40 JGAB COc1ccc(CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC 9539826 AZMVPBNXPWDVGT-UHFFFAOYSA-N 482.455 3.284 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)C[C@@H](C)O1 9562478 OBUZXWJZNULPNP-IYBDPMFKSA-N 456.520 3.006 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2ccccc2F)c1 9634497 JFCBETWAQBZQSW-UHFFFAOYSA-N 456.495 3.375 0 40 JGAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 9783096 ZLXJGFKMIGOLMQ-VWLOTQADSA-N 478.480 3.145 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9783164 FJELAECZYVVMIX-WHLCRQNOSA-N 482.540 3.440 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)c(C)c1 9790600 KRSAJDVYNWLNCG-XMMPIXPASA-N 487.622 3.488 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9797527 ICIGTKPKXVSAJA-PBHICJAKSA-N 454.577 3.429 0 40 JGAB COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974456 ZZCOKKQBLPJWQI-MRXNPFEDSA-N 467.385 3.175 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)CC1 11091067 GSLMQWYRJQDMGO-RNXZQOMOSA-N 478.611 3.409 0 40 JGAB COc1ccc([C@H]2CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3S2(=O)=O)cc1OC 11758444 HKNQOLNPKPHEBV-JOCHJYFZSA-N 472.563 3.014 0 40 JGAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 11866983 BJTGSPSHGBXHGF-DCFHFQCYSA-N 484.593 3.093 0 40 JGAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1 12229452 SVWIQOXYTCXKEF-UHFFFAOYSA-N 489.292 3.268 0 40 JGAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccccc2)cc1OC 12437712 MDLYXSXXKSZEAG-LCUIJRPUSA-N 479.514 3.497 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12527582 IHESCOZGWDHRFX-CYBMUJFWSA-N 452.561 3.250 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)s1)C1CC1 12592955 MJYMYEKSDQNRHT-SNVBAGLBSA-N 479.653 3.460 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12593378 SMGMJWYJZGTMNC-UHFFFAOYSA-N 469.592 3.435 0 40 JGAB COc1ccc(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)cc1S(=O)(=O)N(C)C 12603976 BZMHOEZUCZGVDO-UHFFFAOYSA-N 474.608 3.479 0 40 JGAB Cc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12608685 VIKCNNVJDYETCP-UHFFFAOYSA-N 457.596 3.187 0 40 JGAB CCCc1n[nH]c(SCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)cc2)n1 12698211 CZAHFDLZBOZWPN-UHFFFAOYSA-N 453.568 3.469 0 40 JGAB C[C@H](NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 12780594 IBINBISHMTUWKH-VBGPOXQHSA-N 479.396 3.361 0 40 JGAB CC(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1 13003651 DHGYBXIQFHASOX-UHFFFAOYSA-N 492.601 3.404 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)N(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 13039461 IAFXQQRKXZZSMB-MRXNPFEDSA-N 483.993 3.267 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)C1CC1 13112689 NLLLUQYFZVYHSG-UHFFFAOYSA-N 480.637 3.203 0 40 JGAB O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1)Nc1ccc(F)cc1 13145769 CWMSIKYSSPNDMS-MHZLTWQESA-N 487.487 3.487 0 40 JGAB CN1O[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2[C@@H]1c1ccccc1 13396584 BFLAQYWGPMNSCV-OWCLPIDISA-N 454.836 3.138 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cc(OC)ccc3OC)C2=O)cc1 14083247 DZHGIMYBCOGGBG-UHFFFAOYSA-N 490.512 3.399 0 40 JGAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14083649 DLXLFLOQMVVWLW-UHFFFAOYSA-N 493.541 3.038 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15609185 QWCGFFHSGJPRFU-DLBZAZTESA-N 461.559 3.393 0 40 JGAB Cc1ccc(NC(=O)CS(=O)(=O)c2nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o2)c(C)c1 15988984 WGIZHCYDWPIOMP-QGZVFWFLSA-N 466.560 3.321 0 40 JGAB C[C@]1(N2CCCC2)COc2c(I)cc(I)cc2C1=O 16578178 DYZLQVPCBLUMCL-AWEZNQCLSA-N 483.087 3.325 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(Cl)c1 20042611 LQNWPVKKAJARGW-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 22252167 CKCNSNUIAPEDBI-UHFFFAOYSA-N 482.002 3.106 0 40 JGAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)C1=O 26697866 ABUOXOZSUUAIOL-NRFANRHFSA-N 475.427 3.355 0 40 JGAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2cccc(Br)c2)cc1C 28209894 BHQHUMDDVYWWQH-MRXNPFEDSA-N 467.341 3.085 0 40 JGAB O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)N1CCOCC1 28293951 VBDSAAYIDQQGJP-NSHDSACASA-N 490.638 3.474 0 40 JGAB COc1ccc(OCc2noc(CN3CCN(Cc4nc(-c5ccccc5)no4)CC3)n2)cc1 30591075 UOGYGMRKXBHOBM-UHFFFAOYSA-N 462.510 3.025 0 40 JGAB Cc1c(NC(=O)CSc2nn(C)/c(=N\Cc3ccccc3)s2)c(=O)n(-c2ccccc2)n1C 32636356 SJEKUZKPHOGOLT-ZNTNEXAZSA-N 480.619 3.111 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)N1CCc2ccccc21 32910513 KQSXZRULKQLFEA-INIZCTEOSA-N 455.470 3.012 0 40 JGAB CCN(CC)c1nc2ccccc2n(CC(=O)Nc2cccc(I)c2)c1=O 32958128 NJCYTHIOIKWRBM-UHFFFAOYSA-N 476.318 3.486 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 32996219 LTKACBLQVBNHEI-UHFFFAOYSA-N 495.630 3.452 0 40 JGAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccccc4OC)oc3C)c2N)cc1OC 33291812 OUWICXXQOPTHGD-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 33499606 DXGTZBJJNYEXIU-IBGZPJMESA-N 478.622 3.055 0 40 JGAB CCN1CCC[C@@H]1CNC(=O)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(C)C 36593231 KLJUFHBTLRMBAE-WIYYLYMNSA-N 453.612 3.442 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 48302152 XFVKYNTZMVMXHI-UHFFFAOYSA-N 457.552 3.357 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1cccs1 57416002 ZBQZYCASVNZGBA-FQEVSTJZSA-N 460.987 3.313 0 40 JGAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 67218629 NUTOEHXJUMCVDL-UHFFFAOYSA-N 496.539 3.149 0 40 JGAB O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(N4CCC5(CC4)OCCO5)c(Cl)c1=O)(C3)C2 100993895 MYDQNQVGQTWGNX-KILAXVPQSA-N 463.962 3.010 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 101376134 AWHFYSBANOKGMC-ZSYWTGECSA-N 469.623 3.074 0 40 JGAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 107666025 VSIUOGHRFDZASP-AWEZNQCLSA-N 474.612 3.222 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1 139128543 JMRGRPIDQMITGM-INIZCTEOSA-N 458.898 3.360 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCCOC(C)C)cc1OC 217491558 MBYFOFUGUSOSMZ-UHFFFAOYSA-N 480.583 3.150 0 40 JGAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222766816 BMRDTPWDDCQDID-HNNXBMFYSA-N 486.421 3.086 0 40 JGAB CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 222834797 UGBLIQAGZLYRSZ-UHFFFAOYSA-N 490.954 3.315 0 40 JGAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223134511 WJOMSVMKKUVHJZ-XMMPIXPASA-N 472.029 3.384 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224130252 UHLCMTKUNBDPJP-QFIPXVFZSA-N 473.639 3.485 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Cl 224131638 WKCBNESPFOIXMA-UHFFFAOYSA-N 475.792 3.372 0 40 JGAB C[C@@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224947364 VDIWZFVKDRQEGL-JTQLQIEISA-N 480.274 3.363 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C(C)C)CN2S(C)(=O)=O 225164825 NXWJCITVQATZGU-GOSISDBHSA-N 461.565 3.118 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1C 225239338 XBVCCHFEYDTESZ-OAQYLSRUSA-N 466.559 3.455 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(OC)cc(OC)c1 225462485 BJLIBCGSAYDJOL-AWEZNQCLSA-N 465.344 3.008 0 40 JGAB O=c1sc2cc(S(=O)(=O)NCCCn3ccnc3)ccc2n1Cc1ccccc1Cl 225804494 RAYCBVFUHQMXKZ-UHFFFAOYSA-N 462.984 3.330 0 40 JGAB COc1ccc([C@@H](CC(=O)N2CCc3cc(Br)ccc32)NS(C)(=O)=O)cc1 225953097 TVZSYMIQSKILBZ-QGZVFWFLSA-N 453.358 3.027 0 40 JGAB CC(C)C[C@H]1NC(=O)C2(C/C=C/C[C@H]3COCC[C@H]3NC1=O)CCN(C(=O)N1CCCCC1)CC2 257269227 MPCOIPSMAGALQW-UMGQFAAUSA-N 488.673 3.077 0 40 JGAB CNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccc(Cc4ccccc4OC)nc3)CC2)ncn1 257332326 XWUBUUDTFYWWNQ-IBGZPJMESA-N 473.577 3.316 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260730578 JXJBPPMPOJGZHZ-LJQANCHMSA-N 494.057 3.399 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 260845652 VPMXICBSCXJXEX-RNODOKPDSA-N 468.959 3.152 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(F)cc2)cc1 260901721 NEAWENWWYPSAGR-FQEVSTJZSA-N 470.522 3.286 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CCC3)S(C)(=O)=O)cc1 408624783 ULTYVJBGFBXOOE-ZDUSSCGKSA-N 466.581 3.215 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652396 CMBMQLFJYUGAGQ-NPABLSHVSA-N 460.486 3.156 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NC(C)C 408701221 UOJZAGUVARMWKP-UHFFFAOYSA-N 466.003 3.388 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2C)c1 409124767 KNCWJPCLXQMJPX-OAHLLOKOSA-N 467.551 3.132 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504347786 RGVALNJUNIEDNE-GOIZPCHYSA-N 465.509 3.057 0 40 JGAB biogenic COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)ccc1OCCn1ccnc1 585285103 CLDYEGOABATSKZ-NSOVKSMOSA-N 495.620 3.273 0 40 JGAB CN1CCCCCOc2ccc(C(=O)N3CCN(CCO)CC3)cc2Cc2cccc(c2)C1 2037949560 FNIYCWWTMMFHBD-UHFFFAOYSA-N 451.611 3.022 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c(C)c1 798887 STCGZKJOSOQTHA-UHFFFAOYSA-N 495.580 3.277 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)cc1 899293 SFVTZESDFSUVJS-XSFVSMFZSA-N 455.923 3.397 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(c2ccccc2)CC1 3229063 NULNHZDWVNTDEN-QFIPXVFZSA-N 467.616 3.213 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)NC1CCCC1 3247408 DBMMYHXRZUWQJN-UHFFFAOYSA-N 462.955 3.307 0 40 JGAB CCOCCCNC(=S)N(CCCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6192990 AUYWMGFDNJLJGB-UHFFFAOYSA-N 490.670 3.134 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCCCC1)OCCO3 6445220 DISGAYPGZOYYTI-JOCHJYFZSA-N 450.543 3.366 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 9111760 NQQIDSXQQWZEEE-MRXNPFEDSA-N 496.568 3.099 0 40 JGAB CCOC(=O)c1oc2ccc(Br)cc2c1CN1C(=O)C(=O)N(CC(C)C)C1=O 9113540 LXLXMCPHZBOUEO-UHFFFAOYSA-N 451.273 3.319 0 40 JGAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccc(N2CCOCC2)cc1 9127053 MEOAJGVKTXCDDB-UHFFFAOYSA-N 480.472 3.128 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)cc1OC 9410914 RMODEQUOGPEXBP-UHFFFAOYSA-N 451.504 3.263 0 40 JGAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1 9425921 WEIOFJCAQFAOAR-MRXNPFEDSA-N 487.464 3.325 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)C1 9506882 QZHWKFABHOVOTK-HNNXBMFYSA-N 452.573 3.173 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c(C(=O)OC)c1C 9588694 WHMFZACQWCIQBV-UHFFFAOYSA-N 482.514 3.462 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OCc3ccccc3)c(OC)c2)c1 9647028 VTEFMJSXAYVUCP-UHFFFAOYSA-N 454.548 3.455 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)c1 9664982 FYFQPDCKNVEBSC-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 9666587 LVPHXAHELUJEMV-UHFFFAOYSA-N 468.959 3.166 0 40 JGAB CNC(=O)c1ccc(CN(C)CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 9728532 FDHIEYOAADQDFR-UHFFFAOYSA-N 458.562 3.089 0 40 JGAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 9791003 YYZWSBCBMUZWPV-KRWDZBQOSA-N 465.579 3.371 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2cc3c(cc2Br)OCCO3)no1 9951017 YGGXSTJMUBTLQU-SNVBAGLBSA-N 456.318 3.216 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)c(C)n2n1 10460720 WWTNWPNZRHBSHL-UHFFFAOYSA-N 466.611 3.338 0 40 JGAB CCOCCCNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 11121041 BVLBGLZSUCEVES-UHFFFAOYSA-N 453.358 3.168 0 40 JGAB COc1ccc(-n2c(SCC(=O)N3CCCCCC3)nc3c(c2=O)SCC3)cc1OC 12140667 XKEYUGRBVDUYND-UHFFFAOYSA-N 461.609 3.393 0 40 JGAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1 12536932 PJAFPKJQUUUTJQ-FQEVSTJZSA-N 462.015 3.306 0 40 JGAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 12561139 VMIDNFRKBUBQKY-UHFFFAOYSA-N 486.638 3.185 0 40 JGAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12569067 LILWFYCPSGLLBW-FQEVSTJZSA-N 456.564 3.276 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 12640999 IZFOJYLRVBSDKY-NRFANRHFSA-N 469.538 3.099 0 40 JGAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c1C 12748583 YPMHFHAKDAITTH-QGZVFWFLSA-N 457.596 3.435 0 40 JGAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 13042448 JGUWKXNWBGNNTJ-INIZCTEOSA-N 460.552 3.336 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)ccc21 13607051 WHMXENLOOXGJEA-UHFFFAOYSA-N 486.594 3.369 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nc(C)cs1 13629565 DIAKWRLKJIMKDM-QOKNQOGYSA-N 496.630 3.161 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1C(=O)N1CCCC1 13670889 GLMSJMSYGBHZCJ-UHFFFAOYSA-N 452.573 3.282 0 40 JGAB COc1cc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)cc(OC)c1OC 13944961 UQVYXPLJYOYEIX-OAHLLOKOSA-N 455.486 3.363 0 40 JGAB CCOC(=O)c1[nH]c(CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(C(=O)OCC)c1C 14017794 AHMVRYCITVQLOS-UHFFFAOYSA-N 455.433 3.164 0 40 JGAB O=C(CN1CCN(C(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1ccc(F)cc1 14237857 FENYZFFLXIATAS-VWLOTQADSA-N 484.572 3.488 0 40 JGAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)c(F)c1F 14270073 WJFJLYLDCLXPJG-UHFFFAOYSA-N 456.465 3.130 0 40 JGAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2Br)CC1 14271676 CCANKHKUFCFMCN-UHFFFAOYSA-N 461.385 3.244 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4OC)cc3)nc2s1 15771641 FLEODPJVUOUBAU-UHFFFAOYSA-N 464.503 3.331 0 40 JGAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2O)c(C)c1 17026018 PVIAZTMUGZEEQN-UHFFFAOYSA-N 473.532 3.091 0 40 JGAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c1 18948414 ULEQPRPZMFAASX-UHFFFAOYSA-N 485.562 3.186 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 19859699 HHRQNEYIVOYULG-MRXNPFEDSA-N 450.944 3.307 0 40 JGAB COc1ccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)cc1 21169380 GKTGDLAPKRFYOU-NRFANRHFSA-N 492.528 3.109 0 40 JGAB COc1ccc(-n2c(C)nc3ccc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)cc3c2=O)cc1 23143815 JJXNVXOMGQJVAJ-UHFFFAOYSA-N 492.557 3.205 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 23872964 SJUWSKJGEYFXJE-DEOSSOPVSA-N 471.623 3.055 0 40 JGAB Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(F)cc12 24834376 SKLCTDADEBDLPD-HNNXBMFYSA-N 490.509 3.085 0 40 JGAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 32341465 YMRMUQJKYVXOBN-UHFFFAOYSA-N 455.001 3.024 0 40 JGAB COc1ccc(CN(C(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)c2ccccn2)cc1 35673179 NBTFGTPFNFZOKI-UHFFFAOYSA-N 450.516 3.437 0 40 JGAB CSc1ncc(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)n1-c1ccc(F)cc1 40023632 SFOZSBJHGOCQHQ-UHFFFAOYSA-N 484.553 3.361 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c1 57327895 AJKHLUDKPZXEJY-UHFFFAOYSA-N 471.579 3.471 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(C)cc1C 64817671 LTSQVGXELDUZNI-UHFFFAOYSA-N 463.513 3.131 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1ccc(Br)cc1 67197176 NKUUSDMLUSTINJ-UHFFFAOYSA-N 454.280 3.206 0 40 JGAB O=C(NS(=O)(=O)N1CCc2sccc2C1)c1cc(Br)c(Br)s1 69452388 GGWMJSXLJXKMCM-UHFFFAOYSA-N 486.232 3.368 0 40 JGAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 96336057 LWOMPJVTDKJFLE-NZQKXSOJSA-N 481.457 3.234 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccs5)CC4)c3CO2)cc1 97943733 MFZGFTOZYPBJRP-NRFANRHFSA-N 465.579 3.088 0 40 JGAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)n2)cc1 101271010 AOILCJPTXDJCMR-OALUTQOASA-N 450.430 3.156 0 40 JGAB CC[C@@]1(C)NC(=O)N(CC(=O)OCc2cs/c(=N/c3cccc(Cl)c3)n2CCCOC)C1=O 104096797 QQYMZLMNKSHMMB-HSBRJCCXSA-N 495.001 3.236 0 40 JGAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 216314030 KNWGZGOCOMFIMA-UHFFFAOYSA-N 485.606 3.163 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222872837 STZWLZQIVPBMIE-SANMLTNESA-N 492.572 3.477 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223068196 UDUZFSPSRRZICG-IDPBPBMLSA-N 474.001 3.313 0 40 JGAB COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)c1 223655169 NRRBXDGYNHGUFC-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCOc1ccccc1C(C)(C)C)c1ccc2c(c1)OCCO2 223700514 BPQUUWYEUUMMAM-UHFFFAOYSA-N 476.595 3.107 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(C)cc2)cc1 223737445 SKMPRAOCOJQILW-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223879081 LOAPBFUKYAWNNJ-LJQANCHMSA-N 477.602 3.315 0 40 JGAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(OC)cc1)S(C)(=O)=O 224176524 CMIVAKQFZLQDHZ-FQEVSTJZSA-N 454.976 3.397 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 224613435 YRYYYSCYDBFBGX-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 225007560 VXJDFGABPSQEIF-UHFFFAOYSA-N 494.520 3.228 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 225104700 PDVCXEZGLCCUPV-CYBMUJFWSA-N 466.581 3.215 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1N1C(=O)CCC1=O 225145934 DVOZBHSJGUHHRH-KRWDZBQOSA-N 458.536 3.238 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225182521 AUCUIYMIMWMVDP-QFIPXVFZSA-N 495.592 3.373 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1 225454062 LWXKISTXXZNGNH-NRFANRHFSA-N 459.568 3.314 0 40 JGAB Cc1nc([C@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CCO 257206067 BBQSMVQTSSYLAI-LPHOPBHVSA-N 477.583 3.225 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CC3CC3)CC[C@@H]2Oc2cccc(Br)c2)CC1 257220988 DNCJCOWUGHIOBO-RXVVDRJESA-N 478.431 3.009 0 40 JGAB CC1(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)CCN(C(=O)c2ccccc2)CC1 257247528 IZJKGLJKQIQYSE-OAQYLSRUSA-N 460.578 3.294 0 40 JGAB CCOc1cc(CN2CCC(Cc3cnc(-c4ncc[nH]4)cn3)CC2)ccc1OCC(=O)O 257326463 WXHVNBODCDSLIG-UHFFFAOYSA-N 451.527 3.184 0 40 JGAB COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260737461 MHQACCMZRATUHY-HXUWFJFHSA-N 489.638 3.183 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1I 408613659 XAZRMQJDKHIWIV-VMPITWQZSA-N 498.386 3.320 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(c3cccc(Cl)c3C)S(C)(=O)=O)CC2)c1C 408614377 BOBIUCPWMPGHOH-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408618988 HJERZWKFRCLAQA-INIZCTEOSA-N 485.528 3.120 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(C)=O)c2)cc1 408661262 FKBDVXPJAXYNBS-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@H]1c1cccc(OC)c1 408874698 FJXNFHUWLNKRNS-FNGUVFISSA-N 483.977 3.482 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc(Cl)cc1 408962366 HUNZEKQOHXZFDK-ZSOIEALJSA-N 497.676 3.182 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1ccnc1 585273084 AJQNLVGYYMQHCX-VWLOTQADSA-N 487.984 3.266 0 40 JGAB CCCn1cnc2cc(C(=O)N3CCN(C)CCCN(C(=O)COC)c4ccccc4C3)ccc21 643554655 NFRHHDLBJGRRKJ-UHFFFAOYSA-N 477.609 3.404 0 40 JGAB COc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918119 PKCFSVAYWPXURK-UHFFFAOYSA-N 465.531 3.331 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1Cl 1805137 XZQCGUPBWQKBPM-FNGUVFISSA-N 486.952 3.217 0 40 JGAB Cc1cccc(Nc2ccccc2C(=O)OCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1C 3431219 OPZXRXQWUVNNHB-UHFFFAOYSA-N 460.490 3.040 0 40 JGAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3435602 JHXMNOCDKZAFQO-UHFFFAOYSA-N 457.474 3.057 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1 3841387 LGLNVASCXFJXKD-FUHWJXTLSA-N 497.548 3.056 0 40 JGAB biogenic,in-vitro CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC2CCCC2)cc1 6601016 VVGCIJIXIRICQN-GOSISDBHSA-N 487.626 3.343 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCC3 6905243 ZMWIFXLYLXTWPX-UHFFFAOYSA-N 473.576 3.111 0 40 JGAB NC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 8299197 SOHSYQKTAZREPX-CYXNTTPDSA-N 498.631 3.046 0 40 JGAB biogenic,in-vitro C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 8750200 DEIAUSFDLORQBL-NRFANRHFSA-N 477.605 3.085 0 40 JGAB CCCNC(=O)[C@@H](C)NC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8753753 BKNKVEVNFRFETM-KGLIPLIRSA-N 458.609 3.304 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 8755134 JVUNFHXKKWYIPK-UHFFFAOYSA-N 464.591 3.206 0 40 JGAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc(=O)c2cc1C 8915281 WABDKJASWQVJRW-IAGOWNOFSA-N 470.547 3.460 0 40 JGAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1 8915896 OMXYUQZFXFHEQK-KKSFZXQISA-N 453.516 3.314 0 40 JGAB CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 9095918 UZCHQTPQAOQCFE-HXUWFJFHSA-N 493.589 3.237 0 40 JGAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CNC(=O)C(=O)NCCc1cccs1 9154575 AYTPDQGQPDRVSC-UHFFFAOYSA-N 459.955 3.095 0 40 JGAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@H]1COc2ccc(Cl)cc2C1 9256899 CWPHFKZDQRUDRR-QGZVFWFLSA-N 461.905 3.418 0 40 JGAB CCCCn1c(SCC(=O)c2ccc[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9467568 OZAIANIWNJTCGU-UHFFFAOYSA-N 462.597 3.160 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3ccccc32)cc1 9589803 CRHAJHQKXULYPA-UHFFFAOYSA-N 459.502 3.371 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(C(C)=O)cc1 9761852 RWMGMCYSPRKEBN-UHFFFAOYSA-N 469.881 3.283 0 40 JGAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(S[C@@H](C)C(=O)N(C)C)nc2c1 9965001 BHQKFWIUGSCLEC-ZDUSSCGKSA-N 459.955 3.454 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)c1ccccc1 10059039 BGFQVSPAAFUDPD-UHFFFAOYSA-N 493.585 3.378 0 40 JGAB O=C(CSc1nnc(Nc2ccccc2F)s1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 10078521 GMKVRQAVDPLRBS-ZDUSSCGKSA-N 482.584 3.322 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCc1ccc(N2CCOCC2)nc1 11117044 IASMMNNDQMSRJF-UHFFFAOYSA-N 487.482 3.239 0 40 JGAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1ccc(Cl)cc1 12553214 OZEFGRRWICKMBA-HSZRJFAPSA-N 471.001 3.307 0 40 JGAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc21 12592627 ZXWFAHXUATVZHO-UHFFFAOYSA-N 462.369 3.088 0 40 JGAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C 12775329 ANWGHTVGWWELGF-UHFFFAOYSA-N 463.987 3.452 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)CC2)cc1 12796131 ZETMLXYYRAFHRJ-QHCPKHFHSA-N 477.602 3.044 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2cc(OC)ccc2OC)ccc1OC 12926479 WRACGOCTOGYXED-HNNXBMFYSA-N 450.557 3.234 0 40 JGAB O=c1c(Cl)c(N2CCN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2)cnn1-c1ccccc1 12947602 BCEBUDLVQKCECB-UHFFFAOYSA-N 482.993 3.325 0 40 JGAB Cc1cc(Br)ccc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13016547 JRJIWLQGIDGVJV-UHFFFAOYSA-N 469.426 3.383 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1 13165200 HJILKOLUSBIZLZ-BGYRXZFFSA-N 499.633 3.040 0 40 JGAB CSc1nnc(C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)n1C(C)C 13565117 KTEYVMOYENTOGB-UHFFFAOYSA-N 458.632 3.236 0 40 JGAB COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C(=O)N2NC(=O)c2ccncc2)cc1 13688566 WELXTRBZUVBQIU-HXUWFJFHSA-N 493.907 3.255 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NC[C@H](c1ccco1)N1CCCCC1 14184643 JWEVQQFZNFTJIX-LJQANCHMSA-N 465.641 3.402 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccccc3Br)o1)C2=O 14248706 SGBMYTSCSJUPIQ-UHFFFAOYSA-N 494.371 3.123 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)nc1-c1ccccc1 14681325 UMLHVFMBJDNRQN-UHFFFAOYSA-N 488.591 3.362 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2C1=O 15595940 BSODBMHBUGBXCO-HXUWFJFHSA-N 450.491 3.068 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc(C)c1C 15998887 HMGCLYHTDAFRSV-DAKPEJIASA-N 499.976 3.236 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc3n(C)c(=O)c4ccccc4n23)c1C 16322054 DWOPAXAYMSVFMH-CYBMUJFWSA-N 453.524 3.066 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 16830287 UBRATGABLIAXPH-OAQYLSRUSA-N 471.604 3.352 0 40 JGAB O=C1C[C@@H](c2ccc(OCCCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 18114356 CWUSQJVETOQIJN-ZRZAMGCNSA-N 478.545 3.355 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccoc2C)n1N 18525085 GVZHVRLDUDUWDN-UHFFFAOYSA-N 459.557 3.203 0 40 JGAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2c(NC(=O)C(C)(C)C)sc(C)c2C)CC1 19354620 MWWIALQMJGJHIJ-UHFFFAOYSA-N 467.588 3.243 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 19913206 QRZPTWHSWQNUJN-UHFFFAOYSA-N 463.603 3.386 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1OC 20021512 ANKZQQAFEUAGMC-QGZVFWFLSA-N 464.584 3.203 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1cccc(OC)c1 22758111 WKURECGPHBYMFE-DIXABZHVSA-N 497.576 3.339 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1cc(S(=O)(=O)N3CCCC3)ccc1C)O[C@H](C)C2 24318926 IENHETZDJIXHHP-QGZVFWFLSA-N 458.580 3.432 0 40 JGAB COc1ccccc1[C@@H](C)N(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 25328679 JPWKZEOKQWLDSY-OAHLLOKOSA-N 452.960 3.203 0 40 JGAB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccco3)c2=O)=N1 27838903 XSERKXULBMXWET-PZHBDVNGSA-N 482.558 3.189 0 40 JGAB O=C(NCc1cccnc1N1CCOCC1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 31328154 ZINCKEKVLWJGMX-JOCHJYFZSA-N 458.562 3.240 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 32638433 VAOGUFKJOZTGJX-CYBMUJFWSA-N 481.596 3.066 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ncccn3)C2)cc1 32796495 BCAYKTXINNGZSO-FQEVSTJZSA-N 465.579 3.152 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1 32824886 XTWYRAFBZXARRS-ROUUACIJSA-N 494.592 3.212 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)CC1 32889002 DDDOALJUPYBZEJ-WZONZLPQSA-N 469.969 3.290 0 40 JGAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4)c3N)c(C)o2)cc(OC)c1OC 33169935 JNCATFYUZDVQEN-UHFFFAOYSA-N 478.509 3.459 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCC(=O)Nc4ccccc4F)c3)C2=O)o1 33745120 WCOWIHHQYTZCLF-NDENLUEZSA-N 493.447 3.316 0 40 JGAB COc1ccccc1CNC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 34688102 CBUFRLYUTHAIEC-UHFFFAOYSA-N 457.530 3.087 0 40 JGAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)CC2)no1 35292549 AYKBAZWPRIJREI-UHFFFAOYSA-N 490.589 3.353 0 40 JGAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F 36585508 VIGUUJUOLFZSDR-NVXWUHKLSA-N 485.379 3.263 0 40 JGAB COC(=O)c1c(CC(=O)OCc2nc3ccccc3c(C)c2C(=O)OC)[nH]c(C(C)=O)c1C 39996332 LIOOCVJVSIYWEN-UHFFFAOYSA-N 452.463 3.241 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c1 57315609 DMSVCUWTGDLZAI-UHFFFAOYSA-N 484.622 3.387 0 40 JGAB O=C(c1ccccc1Br)N1N=C2c3ccccc3S(=O)(=O)N2[C@H]1N1CCCCC1 59488068 UPIPUZSYLJCFDY-FQEVSTJZSA-N 475.368 3.041 0 40 JGAB COc1ccccc1CNC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21 67318244 HPSMQNXIDXGOOL-UHFFFAOYSA-N 467.485 3.439 0 40 JGAB CCOC(=O)c1csc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CCOC)C23CCCC3)n1 71282852 AMXNXWFTDGCQEF-SFHVURJKSA-N 457.552 3.457 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)c(C)c1 71772635 PRXDHJZQUKRSKQ-GOSISDBHSA-N 468.579 3.215 0 40 JGAB COc1ccc(C2=C[C@H](c3cc(OC)c(OC)c(OC)c3)n3nc(CCCO)nc3N2)cc1 100892515 NERSMALAPLNJHE-LJQANCHMSA-N 452.511 3.293 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Br)no4)[C@@H]3C2=O)cc1F 101262361 XVKJFYWDKXYJEL-IRXDYDNUSA-N 485.273 3.440 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223124858 MPHBQNCAVVBFOT-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223169898 RKPGXSFXWKTJCG-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223698989 WPZJYDNETJXAPE-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)s1 223737926 KFMJNNYJWDCYSW-UHFFFAOYSA-N 464.594 3.493 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225084196 KGJIDAOPTXRHBO-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1 225440793 YQLQDPCKWPQURN-LEWJYISDSA-N 471.608 3.460 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 257237123 HFHGXWKELXJKHI-FTJBHMTQSA-N 472.589 3.024 0 40 JGAB Cc1nc([C@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CO 257308163 TVRCJPUETIHRMZ-QAPCUYQASA-N 463.556 3.183 0 40 JGAB CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCc1ccccc1)c1ccccc1)S(C)(=O)=O 260722484 PAJBPBUESNHQHI-SANMLTNESA-N 493.629 3.007 0 40 JGAB C[C@@H](C(=O)NCCCN1c2ccccc2C[C@H]1C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260836883 BAENFRNBGJEPNZ-CVEARBPZSA-N 451.539 3.077 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260947480 VZLUJHKXNOJPEP-QRWLVFNGSA-N 487.043 3.474 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCOC(C)C)cc1C 408550713 GQPPQVLTRKGMBS-UHFFFAOYSA-N 462.612 3.168 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)CC1 408553947 AGHXNWNNZBVHNI-UHFFFAOYSA-N 481.958 3.064 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 408639890 HLSSHQJZYBPIFR-IGCWHWMGSA-N 482.536 3.198 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408640563 JIVJTFAHSDAKGR-JFBZGBKQSA-N 486.499 3.342 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 408657149 GISIFECJZSDVME-QXUYJFJKSA-N 478.932 3.240 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 408661389 VQFJUEKIJCDHOO-LJQANCHMSA-N 452.507 3.487 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408663610 YURLWNRIHJVFJB-AWEZNQCLSA-N 464.396 3.027 0 40 JGAB COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1S(=O)(=O)NCc1ccccc1 408676917 OUCPZMQXJXRVIQ-UHFFFAOYSA-N 453.520 3.384 0 40 JGAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@@H](O)c1cccc(O)c1 524731313 SEXUOQLCNTVBIA-PGRDOPGGSA-N 489.480 3.305 0 40 JGAB biogenic CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 982706 PPXAHYRUKJNZSL-AWEZNQCLSA-N 482.400 3.382 0 40 JGAB CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133508 SSTKTMCDROXOIL-SZNDQCEHSA-N 478.501 3.430 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1 2621046 CMTQNMXBMWUZET-XNTDXEJSSA-N 456.564 3.401 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1c(C)cccc1C(C)C 2642489 QNTIGXIMRXFRFW-UHFFFAOYSA-N 474.579 3.243 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)c1 2658460 AFOKVJWXELYCCK-PDGQHHTCSA-N 493.994 3.057 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SCC2 2719831 ZAKHCGXCFZEFQD-UHFFFAOYSA-N 457.552 3.437 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCOCC1 3603679 QCTDETFSNGEQIM-VMPITWQZSA-N 495.395 3.439 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4375303 MOUIIYNWXSCBHW-GOSISDBHSA-N 487.557 3.245 0 40 JGAB O=C(CCn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 6142839 CEFJCIMDJXIUQW-UHFFFAOYSA-N 460.562 3.349 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCCCC1)OCCO3 6445171 DISGAYPGZOYYTI-QFIPXVFZSA-N 450.543 3.366 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2ccc(OCC)cc2)cc1 6601243 ARHVGYOJWRTFOW-UHFFFAOYSA-N 484.640 3.301 0 40 JGAB CCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)CC)cc4)CC3)sc2c1 8601652 KODCGMGLMWLFCX-UHFFFAOYSA-N 459.593 3.451 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 8680812 GSTPVGRWESJVLV-JOCHJYFZSA-N 466.563 3.295 0 40 JGAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8862236 PSAZZCUWBRWZHW-UHFFFAOYSA-N 494.548 3.199 0 40 JGAB O=C(CN(Cc1cccs1)Cc1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8882578 SMEYVMWCGGMBMF-UHFFFAOYSA-N 489.688 3.486 0 40 JGAB COc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2cccs2)cc1C 9005104 UXPNKBOAHLHUCO-LJQANCHMSA-N 466.606 3.262 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)COc2ccc(Cl)cc2)c2cccnc2)cc1 9006551 UFUHEPWJUZXKGP-NRFANRHFSA-N 460.939 3.454 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1sccc1C(=O)O 9048723 QOJWMTQADNRNEU-UHFFFAOYSA-N 458.517 3.459 0 40 JGAB COCCNC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 9238740 NMYLTYFRWXVFOS-ZWKOTPCHSA-N 459.959 3.129 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)CC1 9415299 JRQDUMHPYRUJGI-UHFFFAOYSA-N 467.547 3.249 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cc1OC 9440608 DUNWXJWDVUJCOX-ROUUACIJSA-N 460.596 3.343 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9502102 CDKAOKVFTVQVHJ-GOSISDBHSA-N 479.533 3.044 0 40 JGAB Cc1cc2ccccc2n1CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9512313 MVOKWIILPQGBHR-UHFFFAOYSA-N 461.953 3.498 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCC2=O)C1=O 9516268 PTSJXQFMOYZDLE-AREMUKBSSA-N 456.502 3.372 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1cccc(F)c1 9519685 SGYKRZABRHJYEJ-UHFFFAOYSA-N 457.527 3.205 0 40 JGAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c1=O 9547897 IZEJMTAXRMYJML-MRXNPFEDSA-N 487.530 3.008 0 40 JGAB O=S(=O)(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9591140 FVKYROJMXMQGOW-UHFFFAOYSA-N 495.420 3.298 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9602437 SKNJHCSKZYYOPZ-IBGZPJMESA-N 465.506 3.165 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2c[nH]c3ccccc23)NC(=O)N[C@@H]1c1ccc(OC)cc1 9639147 JRULGYFJCVQZIT-HSZRJFAPSA-N 463.490 3.134 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCc1cccs1 9812402 BHQUBPSDTCDNDC-UHFFFAOYSA-N 491.418 3.315 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3c[nH]c4ccccc34)n1C1CC1)C2=O 9872784 NLWONKYUUYJYPE-UHFFFAOYSA-N 493.593 3.385 0 40 JGAB Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1[C@@H](C)c1ccccc1 10233694 GMAZHXPFNKIAIX-SFHVURJKSA-N 455.518 3.258 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1 10511452 HTECSAJTNPNGKK-UHFFFAOYSA-N 458.561 3.163 0 40 JGAB C[C@@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N1CC(=O)Nc2ccccc21 10650532 PRCSOPJXTLNGOA-OAHLLOKOSA-N 462.481 3.421 0 40 JGAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3cccc(C)c3)c2n1 11695393 VLUJSKGREDGWKM-UHFFFAOYSA-N 485.504 3.350 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 11915007 JBJWMIBRDQIGBB-GOSISDBHSA-N 455.532 3.248 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Br)cc1F 11919096 IKGXDUNJVMMTFX-CYBMUJFWSA-N 478.318 3.189 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2cnc3cc(OC)c(OC)cc3c2=O)cc1 12584838 DZIAMOZGDJHVJL-UHFFFAOYSA-N 488.500 3.313 0 40 JGAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 13101815 RCAUYIXJYGVIED-KRWDZBQOSA-N 468.579 3.171 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](C)c3cc4ccccc4o3)CC2)cc1 13128730 KWZWDNUDWXCOQY-LJQANCHMSA-N 455.580 3.315 0 40 JGAB COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccccc2N)c(OC)c(OC)c1 13576610 BTDUVBZGBFNUBY-HMAPJEAMSA-N 461.518 3.382 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 13670501 UPHBNWVFWRFPQH-JOCHJYFZSA-N 466.515 3.377 0 40 JGAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13677402 YIGMRRHIQKAJDG-UHFFFAOYSA-N 493.585 3.483 0 40 JGAB O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(Cl)ccc1Cl 14100918 CECCJYKCNPGZEN-UHFFFAOYSA-N 455.410 3.318 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COC(=O)c1ccc(-n2cccn2)nc1 14246876 WTVLSINLCXBIDI-UHFFFAOYSA-N 497.577 3.016 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc(Cl)ccc1Cl 15981237 RPGNJZSNYJZKGG-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(=O)Nc4c2ccc(Cl)c4C)N2CCC[C@H]32)cc1 16000839 YKXRKFZTQYQNBK-YASKCIBGSA-N 479.920 3.005 0 40 JGAB Cc1cccc(N2CCN3c4cc(Cl)ccc4CC4(C(=O)N(C)C(=O)N(C)C4=O)[C@H]3C2)c1C 16957228 USYXUTQSJWZLMH-OAQYLSRUSA-N 466.969 3.245 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(F)c(C)c4)n3n2)cc1OC 17011174 WZRUYZGKMMHSRK-UHFFFAOYSA-N 476.555 3.444 0 40 JGAB COC(=O)c1cc(CNC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)ccc1OC 18061372 HPJNQTVMZNWOSL-AWEZNQCLSA-N 450.413 3.170 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)NC(=O)NC1CCCCC1 19357850 FXJLAQCCDIPIFW-MRXNPFEDSA-N 468.554 3.217 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19501970 YZHXYLSRGNNZEV-RNLGNXJRSA-N 494.544 3.068 0 40 JGAB COC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1ccc(Br)cn1)C(F)(F)F 20220410 BVSLLXZRFHORST-HNNXBMFYSA-N 450.186 3.257 0 40 JGAB O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2cc(Cl)sc2Cl)c1 20627533 WFJADOOAFNSCFT-UHFFFAOYSA-N 454.382 3.326 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22230991 XCAKFLDYDPDALY-UHFFFAOYSA-N 454.548 3.357 0 40 JGAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc(Br)cc2)N2CCN(C)CC2)cc1 22795158 GNFHHQVZARUNKX-FQEVSTJZSA-N 452.418 3.025 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 23257540 XMATVOXWWUQEAJ-HHHXNRCGSA-N 472.545 3.111 0 40 JGAB C/C=C/c1cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc(OC)c1OC 24072670 RJFZWWZAVUFVFG-UCFODXPJSA-N 461.584 3.182 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 24573282 CZTOBTMJKVIZPQ-GMAHTHKFSA-N 455.986 3.382 0 40 JGAB CCc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cnn1-c1ccc(F)cc1 24659684 HCXYRHRMCSZARC-UHFFFAOYSA-N 458.515 3.316 0 40 JGAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 24870708 VFCDMOCVFFZKLK-UHFFFAOYSA-N 467.588 3.327 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc(F)cc1 25426911 PLOLMWQDTSXLJP-SFHVURJKSA-N 452.935 3.190 0 40 JGAB Cc1nc(C2CC2)nc2sc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c(C)c12 32908079 UOTVRJIHWHGDLT-UHFFFAOYSA-N 472.592 3.459 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3CSCC3=O)ccc2Cl)c(C)c1 32960679 TZGMIHICSCHLPM-UHFFFAOYSA-N 453.973 3.229 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4F)c3N)c(C)o2)c(OC)c1 33291696 CTQDUZZZGQYKGM-UHFFFAOYSA-N 452.446 3.281 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)cc1Cl 33851710 AZVYIGPJXZIEAB-CAOOACKPSA-N 476.894 3.487 0 40 JGAB Cn1cc([C@@H](C(=O)O)N2CCN(c3nsc4ccccc34)CC2)c2cc(C(=O)O)ccc21 36357275 OUKALAMJYBDHGM-FQEVSTJZSA-N 450.520 3.434 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)N[C@H](C)c1ccc2c(c1)OCO2 36395467 BBJDLCNWHIVDCW-AEFFLSMTSA-N 464.609 3.310 0 40 JGAB O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 40159813 QWJRFPXVWIYCFA-UHFFFAOYSA-N 450.385 3.010 0 40 JGAB Cc1csc(N2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4Br)C3)CC2)n1 71823406 BTKRDWVNCXSKDQ-OAHLLOKOSA-N 463.401 3.306 0 40 JGAB O=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 71891331 IGTLRYRAHUCTQS-KRWDZBQOSA-N 464.485 3.254 0 40 JGAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[C@H]1CO 72321503 AKNCKYLQVJIYDS-DENIHFKCSA-N 488.466 3.152 0 40 JGAB biogenic,in-vitro O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccccc1F 89814133 BRYCKHPVPMXEMA-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB CC(C)C[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 95947654 LTGPIVUGACXGJA-GBESFXJTSA-N 478.515 3.115 0 40 JGAB COc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCCC2)c1 105532588 JPBGWVGHQDUWQI-OSPHWJPCSA-N 457.596 3.108 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222472881 ILFCMKYETGPVIZ-HSZRJFAPSA-N 473.639 3.401 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223261028 UMOYBIKCDRDALK-LJQANCHMSA-N 491.629 3.488 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)cc1)S(C)(=O)=O 223263080 RMTJWFHULRKNAP-MGPUTAFESA-N 450.557 3.134 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 223618322 UOZZVEGPYLEMRW-UHFFFAOYSA-N 454.552 3.422 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223630916 LOIBMQLUYHSVOK-HXUWFJFHSA-N 481.618 3.322 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223801606 KXQXOCBVFCYNRW-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccccc2OC)cc1 223821521 QOJBPOGZCSLLOM-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224261797 FONKFFKNHMIXDE-QHCPKHFHSA-N 473.639 3.339 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224308548 PSZQZFWLAACMHG-INIZCTEOSA-N 452.960 3.087 0 40 JGAB Cc1cc(C)c(C)c(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224391649 ZDZVVESTCSRBEG-UHFFFAOYSA-N 460.596 3.360 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224988056 KQBIDCLKPUAWCD-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225275550 YCUVFDTZGLFPQS-GDBMZVCRSA-N 473.378 3.494 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225502879 XJHHOWCHSZWOIH-FQEVSTJZSA-N 489.638 3.102 0 40 JGAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225530760 HGSDVANNXGLYNK-NRFANRHFSA-N 473.639 3.483 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 226044202 AUNMHCIDRZCYPC-AWEZNQCLSA-N 467.385 3.446 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CC3CCN(c4ncccn4)CC3)CC2)cn1 257328853 XHJLRWJUGNZRPI-DEOSSOPVSA-N 491.640 3.115 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1 260755968 DRZZKWXGPYFZMW-OAQYLSRUSA-N 485.650 3.400 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 409265447 IKDMGBXGAXQBNE-UHFFFAOYSA-N 493.585 3.378 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(=O)N1CCc1ccccc1 524731701 HTNWKCNDUPIRQK-HOMAGXEVSA-N 490.648 3.351 0 40 JGAB biogenic C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)CN1C(=O)CCc1ccc(N2CCCS2(=O)=O)cc1 1130074119 FWRSCHJCEKMCHG-PKOBYXMFSA-N 450.601 3.128 0 40 JGAB O=C(c1c(F)cccc1F)N1CCC(c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)CC1 1324765 OSLLZTXEKZPQDG-UHFFFAOYSA-N 468.439 3.000 0 40 JGAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 1530612 YFAGHNZHGGCZAX-JJRVBVJISA-N 470.334 3.202 0 40 JGAB CCOP(=O)(NC(NNS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)C(F)(F)F)OCC 2050607 NQSJONYPBXSRDZ-UHFFFAOYSA-N 487.359 3.370 0 40 JGAB COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)O)c2ccccc2)cc(OC)c1OC 2109321 ZXZPFGGUUZDXND-CBIIRDDDSA-N 490.512 3.425 0 40 JGAB biogenic Cn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccncc1 3578120 ZEJBCWYSEFDQCX-UHFFFAOYSA-N 451.293 3.213 0 40 JGAB C[C@@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5664962 UTEZHORWKBBBND-LSINJBFVSA-N 476.481 3.400 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6134542 CCWJWALKOSETDK-FQEVSTJZSA-N 499.568 3.219 0 40 JGAB O=C(c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)N1CCN2CCC[C@@H]2C1 8455832 XWJAPSMTJORAJT-CQSZACIVSA-N 459.428 3.064 0 40 JGAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 8718205 IAFKPDCUJGZQKO-UHFFFAOYSA-N 464.522 3.311 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1 8915620 AYFOZXFFJLORIX-UHFFFAOYSA-N 480.974 3.181 0 40 JGAB Cc1nn([C@@H](C)C(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 8936135 UNWCEOVMJWDEMM-SFHVURJKSA-N 450.564 3.402 0 40 JGAB Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc([C@H]5CNC(=O)C5)cc4)CC3)n2)cc1 9130034 UMVQPBYSTSVGKB-HXUWFJFHSA-N 482.631 3.233 0 40 JGAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4cccc(S(N)(=O)=O)c4)n3C)cc2C1 9167555 UMHLPINTWRLQNP-CYBMUJFWSA-N 491.664 3.437 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCc2cn3ccccc3n2)cc1 9219899 PYUFTLPCEYYKRP-UHFFFAOYSA-N 492.557 3.187 0 40 JGAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9236634 VLLDXQYFWVIJIH-UHFFFAOYSA-N 467.469 3.479 0 40 JGAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 9265079 PWHUCJGMOBMTJA-MRXNPFEDSA-N 498.584 3.013 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)oc(C)c12 9339157 UHZRQAAASZSOMB-LBPRGKRZSA-N 485.545 3.206 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)c1C 9440993 HUROISDDURHQLA-FUHWJXTLSA-N 474.579 3.474 0 40 JGAB Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)c1 9493230 DJOLZIHKSSVAAP-UHFFFAOYSA-N 487.361 3.402 0 40 JGAB CN(C(=O)CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)c1ccccc1 9517864 YXZIPQDSOJOXIM-OAHLLOKOSA-N 467.576 3.285 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(F)cc1 9665606 ZUZGPHKZURKXET-UHFFFAOYSA-N 462.421 3.040 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1ccccc1Cl 9750009 LYMLKIFYFQBAMQ-QGZVFWFLSA-N 481.977 3.476 0 40 JGAB CN(CC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)S(=O)(=O)c1ccc2ccccc2c1 9868024 MPDZNLFJPNZIKI-UHFFFAOYSA-N 471.623 3.102 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2CC)cc1 10039132 SVXPVNDTSAFFRB-UHFFFAOYSA-N 499.593 3.375 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccccc3NS(C)(=O)=O)[C@@H](c3ccco3)C2)cc1 10265715 CARCASJYRZIXQE-OAQYLSRUSA-N 481.530 3.494 0 40 JGAB O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 11002378 SYXOADYDUBVLAJ-UHFFFAOYSA-N 459.637 3.392 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1 11903915 IGMPEGLHEOSPDU-FQEVSTJZSA-N 468.556 3.066 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(c4ccccc4F)CC3)c(=S)[nH]c2c1 12415907 FFIOTSHXXIPCCD-UHFFFAOYSA-N 484.553 3.114 0 40 JGAB Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12483760 YBRABXNIKHITDK-RXFWQSSRSA-N 487.560 3.398 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)N(C)C)cc1 12528944 SLEZRUPRYHGPTI-YDIMBITNSA-N 473.639 3.395 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccccn1 12592832 OUDHJOCUEKZLKD-LJQANCHMSA-N 450.564 3.084 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(F)cc1 12798197 IJBPIFKGLYYEBB-UHFFFAOYSA-N 450.532 3.205 0 40 JGAB CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13024428 VXIOBIWUBKHZEK-DEOSSOPVSA-N 481.597 3.351 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)c1 13778872 ZZOXWJKEFHWXDI-JOCHJYFZSA-N 496.976 3.449 0 40 JGAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 14399838 PGXZSXXIXYNVLW-UHFFFAOYSA-N 452.536 3.050 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019051 ZQXUZGXAKQVSSW-AWEZNQCLSA-N 465.535 3.235 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(=O)O 15944755 BYYVUPKKVUSWMB-ZDLGFXPLSA-N 474.466 3.363 0 40 JGAB Cn1ccnc1[C@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1 16975221 WKQFTGTVAKRFOV-MRXNPFEDSA-N 451.708 3.065 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 17300012 KXJBSFYDWPHKMC-BHIFYINESA-N 480.442 3.298 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C 20009014 KOTULIVMGVOALJ-QHCPKHFHSA-N 481.574 3.490 0 40 JGAB Cc1ccsc1CN(C(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)[C@H]1CCS(=O)(=O)C1 21786318 LYVGMVQNBXABGX-INIZCTEOSA-N 474.560 3.312 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1 22227860 PRYAVMHBKWCHQF-UHFFFAOYSA-N 455.609 3.170 0 40 JGAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1ccccc1 22279979 PWUHSYPYBOYQOJ-LJQANCHMSA-N 486.615 3.471 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1csc(NCc2ccccc2)n1 22375018 COHMTIHWZGTKFS-LJQANCHMSA-N 483.571 3.256 0 40 JGAB COc1cc(CN(C(=S)NC(=O)c2cccs2)C2CCCCC2)ccc1OCC(N)=O 22569366 BNOUFFUDMFYNGC-UHFFFAOYSA-N 461.609 3.470 0 40 JGAB CC[C@H]1CCCCN1C(=O)[C@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22933670 LMKPVNTYVDCKKR-HKUYNNGSSA-N 470.536 3.321 0 40 JGAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 23936516 QWOIIRNIGZMROK-FQEVSTJZSA-N 479.606 3.302 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O 23953649 WWXVBBDVXJEVTM-DEOSSOPVSA-N 468.941 3.081 0 40 JGAB CCOC(=O)c1ccc2c(c1)n(CC(=O)N1CCC[C@H]1c1ccc3c(c1)OCCO3)c(=O)n2CC 24774034 FFUYCNDRGNPJGZ-IBGZPJMESA-N 479.533 3.135 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)CC2=O)cc1 25339960 LRFIIZSQTFUBKP-LBPRGKRZSA-N 456.852 3.344 0 40 JGAB COc1ccccc1N1CCN(CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)CC1 25765339 HNTFIWRQYDXAEG-QFIPXVFZSA-N 473.371 3.004 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(Br)cc4)sc3nc2=O)cc1 26779399 PCDXJZWYUSBRGV-CPNJWEJPSA-N 484.375 3.201 0 40 JGAB O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)Nc1ccc2nc(N3CCOCC3)sc2c1 31702446 MPCOHHTUDILWKE-UHFFFAOYSA-N 471.604 3.424 0 40 JGAB COC(=O)CCc1c(C)nc2c(c1C)c(=O)n(CN1CCC(Cc3ccccc3)CC1)n2C 32815011 WEQHUQFOKDGAQL-UHFFFAOYSA-N 450.583 3.370 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H](C)Oc1ccc3c(c1)CCC3)n2CCC 40093044 KYHDXUORZQQKNJ-INIZCTEOSA-N 468.554 3.096 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 44974477 RGBIYRLCYKOTHF-UHFFFAOYSA-N 469.563 3.086 0 40 JGAB O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)Nc1ccc(Br)cc1F 57507330 HKFQVWKHKZFGJU-UHFFFAOYSA-N 457.263 3.175 0 40 JGAB COc1ccc2c(C)c(CCC(=O)N3CCCN(C(=O)c4ccccc4OC)CC3)c(=O)oc2c1 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COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1OC 14273760 JUFWKQNWYZLINS-UHFFFAOYSA-N 475.439 3.236 0 40 JGAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 15230454 GBTCVSGHMGIDNM-UHFFFAOYSA-N 498.557 3.305 0 40 JGAB CCOc1ccccc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)c(C)c1 15780597 DQEIVNIVJKPBSA-UHFFFAOYSA-N 462.543 3.186 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Br)cc1 16138241 WJDHLLGLWXVTPQ-SFHVURJKSA-N 495.395 3.196 0 40 JGAB COc1ccc(C(=O)NCSc2ccnc(SCNC(=O)c3ccc(OC)cc3)n2)cc1 16768396 UVYJNJDYZXASMP-UHFFFAOYSA-N 470.576 3.453 0 40 JGAB COc1cccc(OCCOC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 19938645 MLPRAZPASHSJOJ-FQEVSTJZSA-N 454.489 3.293 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1Cl 20016836 RRGZEUQJHFRYDB-INIZCTEOSA-N 482.986 3.083 0 40 JGAB CCn1nccc1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2 22711898 YRIGCDUHWDDEQX-CURYZJDOSA-N 475.599 3.152 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)C1 22789842 WOILITKVUPQTMY-ZRZAMGCNSA-N 462.638 3.014 0 40 JGAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4oc5ccccc5c4c3)CC2)cc1C(N)=O 23184809 PCELKKURPAXLLQ-UHFFFAOYSA-N 480.546 3.063 0 40 JGAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nc3ccccc3c(=O)n2CCCO)C1=O 23636792 OYDNPCPHOHJIBG-FQEVSTJZSA-N 469.538 3.232 0 40 JGAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)CC1 23907890 PQLBOXAFPQYEJL-MRXNPFEDSA-N 452.536 3.463 0 40 JGAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1C 23968301 RZDBRKPEMZANIM-UHFFFAOYSA-N 498.628 3.040 0 40 JGAB COc1cc(CN/C(C)=C2\C(=O)NC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc(OC)c1OC 25178954 SCUOQHCRCDDQID-LDADJPATSA-N 493.438 3.378 0 40 JGAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 27021691 RKTOOURHDPOGHI-UHFFFAOYSA-N 459.858 3.096 0 40 JGAB COc1ccc(CN(Cc2cc3c(cc2Br)OCCO3)[C@@H]2CCS(=O)(=O)C2)cc1 27651867 ZOEYUIWDNFIXMD-QGZVFWFLSA-N 482.396 3.418 0 40 JGAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCC(Cc3ccccc3)CC2)cc1C 28210094 AWWGYDKMEUMOQT-QFIPXVFZSA-N 470.591 3.165 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cn4cccn4)cc3)C2)s1 29231334 ZKQMHPODYLIULP-HXUWFJFHSA-N 458.609 3.018 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)c1 32738731 NBECZOFXOCDHRL-UHFFFAOYSA-N 498.428 3.482 0 40 JGAB Cc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 32747276 SLHJQXKPCKBYNM-QGZVFWFLSA-N 466.607 3.362 0 40 JGAB Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 33310016 SKSXHVMCIOSTQH-UHFFFAOYSA-N 488.013 3.454 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1 33361115 ZJUKFNMYXRTCBX-UHFFFAOYSA-N 480.615 3.467 0 40 JGAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)/C=C/c4ccccc4)CC3)nc2s1 34871790 AEBOQUBPSCTQJF-VAWYXSNFSA-N 471.586 3.484 0 40 JGAB NC(=O)CN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2ccccc21 36354883 QPGKXIVZARCZNF-HSZRJFAPSA-N 481.917 3.227 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC 38198116 ONJROAVACJJJDY-XDQOSKNVSA-N 460.555 3.472 0 40 JGAB COc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(Cl)ccc5C)c(=O)n4ccn3n2)cc1 38487559 RSLBRWIVFDLTRI-UHFFFAOYSA-N 462.897 3.420 0 40 JGAB CN1CCN(c2nc3ccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)c5ccccc5)C4)cc3s2)CC1 38511505 RNVQTCYYUOTJSW-GOSISDBHSA-N 499.662 3.088 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1 57492765 MQDAGHWBOMRTFI-UHFFFAOYSA-N 462.531 3.428 0 40 JGAB NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)Cc1ccc(N2CCCC2=O)cc1 58009085 NCSGLIYQTFMKRI-UHFFFAOYSA-N 471.557 3.449 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67205005 XPBADUAVUHLGQO-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB O=C(NC[C@@]1(O)CCOc2ccccc21)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 77100023 ORPGECBYIAVRON-SANMLTNESA-N 491.569 3.066 0 40 JGAB Cc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97943537 PJCCBCVHYLVHNT-OAQYLSRUSA-N 465.941 3.110 0 40 JGAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1coc3ccccc3c1=O)n2CCOC 100872405 HYWPPSBFVLLGNB-VHXPQNKSSA-N 452.488 3.373 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(N[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)cc2)no1 101829174 RHXZMALEDHDORF-QGZVFWFLSA-N 460.899 3.181 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 102189824 PCDPFNSHIIWTSM-HDICACEKSA-N 482.920 3.228 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 102412090 ZNZFYKRJBRMXOO-JAORQVBISA-N 484.961 3.079 0 40 JGAB COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)ccc1O 102723754 LQRXVRDYPFEJOP-LZLYRXPVSA-N 454.529 3.255 0 40 JGAB COc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 108437424 VDYGXGUKZVMYPF-GOSISDBHSA-N 450.988 3.498 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222616633 UFHICGXKRPSJKZ-KRWDZBQOSA-N 477.602 3.053 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223068305 UDUZFSPSRRZICG-OVQGTLEDSA-N 474.001 3.313 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 223654916 XTEPOXRECLMYMS-UHFFFAOYSA-N 496.589 3.205 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 223688363 QUEUGLKCSSTTSJ-UHFFFAOYSA-N 464.893 3.458 0 40 JGAB COc1cccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 224321523 AMNYNTROTQRJHE-UHFFFAOYSA-N 464.609 3.401 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc2c(c1)OCO2 224669954 KJUNPYUNFRVTSM-UHFFFAOYSA-N 487.622 3.264 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224685885 KSHATFGZGMNYMI-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21 225029090 JFCZQUPIPCHUCD-UHFFFAOYSA-N 459.471 3.024 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225056395 KBUXADIVYDRQCK-QGZVFWFLSA-N 489.594 3.171 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CCc3cc(S(=O)(=O)N4CCCC4)ccc3OC)ccc21 225124603 IVZWEDWCNVPOAA-UHFFFAOYSA-N 489.619 3.447 0 40 JGAB COc1ccc(CCCNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1OC 225756273 VJGRTAXYCDFTNU-UHFFFAOYSA-N 452.548 3.138 0 40 JGAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1 225907359 ALDBWRFCKWSEFX-FQEVSTJZSA-N 452.628 3.495 0 40 JGAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)c1ccc(Cl)cc1 225948986 SPVXSKOOEDSSHW-HXUWFJFHSA-N 463.987 3.124 0 40 JGAB NC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226003400 MPQXTTQYOMJEJY-UHFFFAOYSA-N 485.993 3.240 0 40 JGAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1)S(C)(=O)=O 260714049 AFEFBNVNUJNRTD-VWLOTQADSA-N 497.592 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 408597997 YPJNCKYTBYIPCA-INIZCTEOSA-N 450.988 3.497 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(C)c2)cc1C 408674770 HMBPLTHLYIYHFC-UHFFFAOYSA-N 456.568 3.194 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(C)cc2)cc1 409067098 JFSPTJMHFBNIHW-ROXTXEQZSA-O 474.537 3.037 0 40 JGAB COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409243776 YJFVNFNIRXGAAX-CAOOACKPSA-N 489.322 3.411 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)CC1 409248917 HWVJZHGZWXRJSC-OAHLLOKOSA-N 456.395 3.317 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 409378716 QREQETHXWVGVMJ-YMTGICSTSA-N 479.529 3.444 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc(F)c(Cl)c1 409383991 UEBJZJXXSSGMCI-UHFFFAOYSA-N 482.702 3.488 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@@]2(O)CCCC[C@@H]2C1 524732073 WBTMUKWIQBTYJE-NQTLKNRLSA-N 459.546 3.345 0 40 JGAB biogenic O[C@@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCCn3ccnc3)c2)C1 585271632 IVZJQKKJBPESBR-RUZDIDTESA-N 455.530 3.134 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1cccn1 585282231 ZTBMKIQFRLVOJZ-DQEYMECFSA-N 487.984 3.001 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CN2CCc3ccccc3C2)Cc2ccccc21 643587338 AHHQGOHRBRPZRL-UHFFFAOYSA-N 492.664 3.167 0 40 JGAB CN1C(=O)[C@@]23C[C@@H]4C(C)(C)[C@@]5(CNc6c5ccc5c6OC=CC(C)(C)O5)C[C@]41CN2CC[C@]3(C)O 1529050298 DYVLXWPZFQQUIU-CBOXZKNVSA-N 479.621 3.270 0 40 JGAB COc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)s2)cc1 624659 UNXCUGVFZPBSSF-UHFFFAOYSA-N 469.592 3.240 0 40 JGAB Cc1cccc(C(=O)N2CCC(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)no3)CC2)c1 1238063 UQJOASSIWXUEKT-UHFFFAOYSA-N 496.589 3.086 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 3525375 BHZXVUQADXELLZ-GOSISDBHSA-N 464.543 3.300 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6481507 ZLNBHNTZQQPRCJ-MRXNPFEDSA-N 461.563 3.228 0 40 JGAB O=C(c1cccnc1Sc1nnnn1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 8716856 TWXJTQAUBIHSJF-UHFFFAOYSA-N 461.526 3.310 0 40 JGAB CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)c1ccccc1 8880108 CAASUHJCTKAEAR-FQEVSTJZSA-N 491.887 3.494 0 40 JGAB COC(CN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O)OC 8952510 OKAKEGPFQNZIFK-GKVSMKOHSA-N 467.953 3.472 0 40 JGAB biogenic COc1cc([C@@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O 8994177 HRQOHLZFHMXJQN-DEOSSOPVSA-N 491.544 3.283 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 9128311 HYPLQQSWLGCIDX-UHFFFAOYSA-N 488.518 3.373 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1 9128634 XUJZRUTXPZJWTN-UHFFFAOYSA-N 492.594 3.467 0 40 JGAB CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 9190084 ZSJAHDPFPHGLLK-UHFFFAOYSA-N 469.350 3.323 0 40 JGAB O=C(/C(=C/c1cc2c(cc1Br)OCO2)c1nc2ccccc2[nH]1)N1CCOCC1 9198994 CHHDWOXTUAHDAZ-NTEUORMPSA-N 456.296 3.454 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc2c(c1)OCCO2 9318330 SSFCAEMFDZSCEE-UHFFFAOYSA-N 479.510 3.249 0 40 JGAB O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 9412930 DEFYOUPFXKBPPF-NRFANRHFSA-N 490.647 3.093 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)NCCC1=CCCCC1)c(=O)n2Cc1ccccc1 9441875 PSQHBLUHQVLUJW-UHFFFAOYSA-N 463.582 3.071 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)cc2O)sc(C(=O)N(C)C)c1C 9562237 AQFLPVHJBOWOHS-UHFFFAOYSA-N 468.915 3.090 0 40 JGAB COc1ccc(Br)cc1Cn1nnc(C(=O)NCc2ccc(Cl)cc2)c1N 9749189 XVGBOYUNAQTJJX-UHFFFAOYSA-N 450.724 3.263 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)n1-c1ccccc1 9858183 POYOBPHKZVVNGB-UHFFFAOYSA-N 477.011 3.394 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N(Cc1ccccc1)Cc1ccco1 10094714 OWLGMEIIHXDFNB-UHFFFAOYSA-N 487.603 3.017 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc2c(c1)OCCCO2 11763354 OQLLEEJBIRHBHD-UHFFFAOYSA-N 460.430 3.054 0 40 JGAB CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(F)cccc2s1 12140990 YFXGWPLONKLDCI-UHFFFAOYSA-N 464.588 3.284 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3nccn3C)CC2)cc1 12573353 SEECZGQBZYLIAQ-JOCHJYFZSA-N 452.580 3.035 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 12691102 ZEXJRRIVRWJJBV-HXUWFJFHSA-N 478.665 3.005 0 40 JGAB COc1ccc(Br)cc1CN(C)C(=O)CNS(=O)(=O)/C=C/c1ccccc1 12848475 ZAFUEZYPCZZFJH-ZHACJKMWSA-N 453.358 3.006 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCc1ccccc1CN1CCOCC1 13010658 RYAPEOSBSODESW-UHFFFAOYSA-N 467.595 3.038 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@H]1Sc2ccccc2NC1=O 13163954 LFZPQKKJDAORNS-MRXNPFEDSA-N 453.442 3.485 0 40 JGAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14168014 KQZIGGWJQIVALQ-UHFFFAOYSA-N 488.009 3.102 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 14197017 WWSXINURYVANOR-UHFFFAOYSA-N 495.026 3.361 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 15019729 APBBWQSRUVVSCW-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3F)nc2O)cc1 17308141 XZEZHFRLUXMEFI-UHFFFAOYSA-N 481.502 3.423 0 40 JGAB O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2 21004356 PBIFPQWVTHFJKT-UHFFFAOYSA-N 457.530 3.079 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 22246279 UNJQDHVKHZYUCC-XMMPIXPASA-N 467.566 3.064 0 40 JGAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928713 XCMAIMKOFAHXNF-QHCPKHFHSA-N 450.587 3.353 0 40 JGAB CS(=O)(=O)Nc1ccccc1NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 24883424 MPYVQTZUAFMESW-UHFFFAOYSA-N 451.504 3.226 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)Nc1cccc(Cl)c1 32640164 GPIAUPGDFMIFQF-WBVHZDCISA-N 453.948 3.193 0 40 JGAB O=C(C1CC1)N1CCC(C(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 32869031 YHSKIVPOFSDANX-UHFFFAOYSA-N 458.912 3.441 0 40 JGAB CCN1CCN(Cc2ccc(CNS(=O)(=O)c3cccc(Br)c3)cc2)CC1 32932858 UWQFJODMGKPBRK-UHFFFAOYSA-N 452.418 3.065 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)C1 40149421 YIKKBSSGAVQTIN-HUUCEWRRSA-N 457.497 3.228 0 40 JGAB CC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(OCC(=O)N(CC)CC)c(Cl)c1 58299284 RQPHMMVTUCDECM-PBHICJAKSA-N 456.008 3.473 0 40 JGAB CCCN(CCC)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1 67336958 GHYWWEGYDIRBHY-UHFFFAOYSA-N 491.658 3.075 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H]12 100564995 DAPPNHWZEJNIAA-NMZUQVASSA-N 452.510 3.277 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 107879393 UDIZJIZJNRLOFC-INIZCTEOSA-N 483.594 3.466 0 40 JGAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1 107919930 YIAGCVFIDREOFJ-MRXNPFEDSA-N 453.568 3.283 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(OC)cccc3OC)CC2)cc1C 222577874 LOGVXUJVBVEROJ-UHFFFAOYSA-N 476.595 3.128 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223003296 FXWXQFIWIDEUMV-QFIPXVFZSA-N 473.639 3.438 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3nc(-c4ccccc4Cl)no3)ccc21 223351328 YPYUEHUIDKLTSF-UHFFFAOYSA-N 458.927 3.168 0 40 JGAB COc1ccccc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223800722 KEJYOYVSVXQOKL-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 224087616 PLIYAUZBZPZCLD-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224106836 SNRJIULUFJXNHO-OAQYLSRUSA-N 459.612 3.013 0 40 JGAB CN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 226036092 LQODQTZLWBFGLU-UHFFFAOYSA-N 484.405 3.418 0 40 JGAB Cc1cc(CN2CCC([C@@]3(C)CN(Cc4ccccc4)C(=O)CO3)CC2)cc(C(=O)O)c1O 257284663 PDSDVNNZHHTXLO-AREMUKBSSA-N 452.551 3.429 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1 257328515 XFYLPISSTAMLCV-UIOOFZCWSA-N 472.589 3.024 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1 260838983 GHLMCSZGMOHFPB-OAQYLSRUSA-N 487.622 3.397 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)c1ccccc1 408652713 GYHWFCOGCRYEAL-RDPSFJRHSA-N 499.567 3.119 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408977239 WCPMDHLYFBUXPN-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O 409226383 NJPBLNSHLPOPFP-DHDCSXOGSA-N 490.310 3.006 0 40 JGAB CCOc1ccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376643 CCVMAZIIYZECAQ-UHFFFAOYSA-N 468.535 3.131 0 40 JGAB Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)n1 642594552 PVFWQJOCTHVHNK-UHFFFAOYSA-N 485.474 3.196 0 40 JGAB COc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4c(C)noc4C)ccc3OC[C@H]2C1 1772594714 UILOCRXWDWRMOI-LJQANCHMSA-N 476.533 3.125 0 40 JGAB Cc1cc2n(n1)C1(CCN(C(=O)c3cc(F)cc(F)c3)CC1)CC(=O)N2Cc1ccncc1 1772596538 QIYMZSAYWNQMMK-UHFFFAOYSA-N 451.477 3.433 0 40 JGAB O=C(Oc1ccccc1Br)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 866116 ZAKRPRHJLWWXBB-UHFFFAOYSA-N 460.733 3.343 0 40 JGAB C[C@@H]1CCc2c(sc3ncnc(OCC(=O)NC(=O)Nc4ccc5c(c4)OCCO5)c23)C1 2622288 GVLNJXQVEVSADA-GFCCVEGCSA-N 454.508 3.314 0 40 JGAB Cn1c(=O)c(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(N)n(Cc2ccccc2)c1=O 3347684 BSTXDDXDURRTRY-UHFFFAOYSA-N 484.887 3.220 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NCc1ccc(Cl)cc1 3425809 IICRZNKEZAIQPP-UHFFFAOYSA-N 464.971 3.378 0 40 JGAB CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC(C)C)cc1 8610120 WMFUVKXCNKVTBN-UHFFFAOYSA-N 452.580 3.200 0 40 JGAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)Cc2ccccc2Br)C1=O 8891728 GKXDGAXRBUIIGC-NRFANRHFSA-N 462.319 3.404 0 40 JGAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 9365921 FHYLMIBLGULBNE-HSZRJFAPSA-N 450.426 3.077 0 40 JGAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)ccc2N1S(C)(=O)=O 9463506 MMCVMQVNYAZTMR-QGZVFWFLSA-N 491.635 3.214 0 40 JGAB C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1-c1ccc(F)cc1)N(C)C 9512641 ZEYMZCMPOYSCRQ-GFCCVEGCSA-N 488.614 3.409 0 40 JGAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9580935 FXICSHQVXUEAGE-UHFFFAOYSA-N 460.556 3.189 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl 9662380 UJJLHTDTRDBVPK-GOSISDBHSA-N 463.383 3.235 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 9671804 HNBAHJYMWBWOPX-UHFFFAOYSA-N 462.531 3.197 0 40 JGAB Cc1csc2nc(CSc3nc4ccc(Br)cc4c(=O)n3C[C@H](C)O)cc(=O)n12 9685014 WWDCRSMOJVDDIF-NSHDSACASA-N 493.408 3.210 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)CSCc5ccccc5)CC4)ncnc32)cc1 9851510 DIZZAYVYXPIKMP-UHFFFAOYSA-N 489.605 3.191 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)Oc2ccccc21 9933183 JPDOSKNYDQBHFK-HXUWFJFHSA-N 487.622 3.276 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1 10215512 HVRKSAVNBKRBBD-UHFFFAOYSA-N 481.524 3.284 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 10276384 IPUKSRABUBXLIC-UHFFFAOYSA-N 469.519 3.114 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 10335617 JGJSVYBZTLJGGQ-XMMPIXPASA-N 466.563 3.404 0 40 JGAB CCOc1ccc(N(CC(=O)N2CCC(C(=O)OC)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 10542013 HUEAKPONDWLFNU-UHFFFAOYSA-N 494.997 3.346 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N[C@@H](Cc1ccccc1)C(=O)O 12296493 CDSMKJNHHYGWRI-IBGZPJMESA-N 459.454 3.357 0 40 JGAB biogenic C[C@@H]1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)C[C@@H](C)O1 12520903 UCNBXBLBSWUQLJ-ZIAGYGMSSA-N 453.358 3.499 0 40 JGAB COc1c(Cl)cc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1Cl 12618257 WXZBSKFRADZSPE-UHFFFAOYSA-N 453.351 3.029 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 12641005 IZFOJYLRVBSDKY-OAQYLSRUSA-N 469.538 3.099 0 40 JGAB COc1ccc(-c2noc(CNC(=O)c3ccccc3I)n2)cc1OC 12654472 ZCYWXSSURVDKOT-UHFFFAOYSA-N 465.247 3.288 0 40 JGAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12798980 AMGZBIOSLPOROX-QFIPXVFZSA-N 477.577 3.319 0 40 JGAB C[C@H](NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1cccc2ccccc12 12808471 NZCKDPBHWIAIQR-UQBPGWFLSA-N 459.546 3.001 0 40 JGAB Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccn3)c2cc(=O)n1C[C@H]1CCCO1 12843303 SDCAMLQHQRVVAN-GOSISDBHSA-N 473.558 3.494 0 40 JGAB Cc1ccc(-c2csc3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n23)cc1 12878645 KJWNAJPCUXGUEV-UHFFFAOYSA-N 467.576 3.436 0 40 JGAB COc1ccc(CCNc2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(C)cc2)cc1OC 12981406 ZODIPZFRSGUBTK-UHFFFAOYSA-N 496.632 3.360 0 40 JGAB CC(C)CCN(C(=O)CN1CCC[C@@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13062899 MVILYDUFXUHTDX-HXUWFJFHSA-N 495.649 3.445 0 40 JGAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 13064425 HFVFERHFAYPVFZ-RBBKRZOGSA-N 494.596 3.361 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)cc1 13116215 KMUSLHPCBIVALZ-LJQANCHMSA-N 457.577 3.353 0 40 JGAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC(N)=O)cc(OC)c1OC 13149667 HYLMLLOKTFLLOK-XNTDXEJSSA-N 491.500 3.099 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508849 IHPWTTLAQQRAND-SANMLTNESA-N 487.560 3.285 0 40 JGAB NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680217 IYOUEQYWTQNATJ-CYBMUJFWSA-N 470.378 3.273 0 40 JGAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc(-c3ccc(Cl)cc3)n2N)n1 14138804 NAYAGQRNLAMBMO-UHFFFAOYSA-N 471.930 3.177 0 40 JGAB Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 15396857 WMSSHIZWIPCRPQ-UHFFFAOYSA-N 476.558 3.318 0 40 JGAB CCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OCC)ccc2[nH]c1=O 19824562 HBPIHFIZDWYMHG-UHFFFAOYSA-N 460.644 3.126 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCCc2ccccn2)c1OC 21899851 IUXTVTXXCNHMOU-UHFFFAOYSA-N 459.499 3.011 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1=O 23077396 RUMGPXUDKWMJNI-OALUTQOASA-N 487.597 3.225 0 40 JGAB CCOc1ccc([C@@H](CNC(=O)NCc2ccc(NC(=O)C3CC3)cc2)N2CCOCC2)cc1OC 25139880 ZPTKREYTFSOLQJ-HSZRJFAPSA-N 496.608 3.315 0 40 JGAB O=C(NC1CCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32675801 QOCVAQOVTRXMNW-UHFFFAOYSA-N 470.591 3.239 0 40 JGAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12 39556529 QQUJZBJYHJKYTL-JAIQZWGSSA-N 493.541 3.022 0 40 JGAB CC[C@H]1c2ccsc2CCN1CC(=O)NCCNC(=O)CN1CCc2sccc2[C@H]1CC 57293420 XOYAKUJSTUEBGY-BGYRXZFFSA-N 474.696 3.361 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 61949994 DREZQMJKQLWVLA-MRXNPFEDSA-N 466.538 3.121 0 40 JGAB CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=c3cc(-c4ccc(Cl)cc4)cnc3=NC2)c1F 95707254 UZIPURLOMJPNMC-UHFFFAOYSA-N 489.931 3.499 0 40 JGAB Cc1cnc(CNC(=O)c2ccc3c(c2)[C@@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccn2)cn1 96156394 GEWJFBGXDRQFDP-NRFANRHFSA-N 482.548 3.075 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 100421696 FYHZRRDSKULWOQ-HXFQDRMMSA-N 486.524 3.228 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCc4ccccc4C3)cc2)C1 102308764 IJDSQUDLLHUNQB-VAMGGRTRSA-N 484.618 3.483 0 40 JGAB COc1cc(Br)c(/C=c2\s/c(=C\C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1O 102971075 IPRYNOUVSIKPLI-PJUXANGRSA-N 466.740 3.059 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N23)cc1 103459810 DQESSOZUHYOCGP-VFDWWEJVSA-N 472.541 3.332 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1 138564453 PLJIJYIWUUSOQG-HSZRJFAPSA-N 499.567 3.497 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222542588 AQUAIEKBTZGFKP-ZVDOUQERSA-N 474.001 3.313 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222597794 HZDYMCRNNYVRBU-KRWDZBQOSA-N 494.997 3.494 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222915717 ZROFGBHDANAEHG-QFIPXVFZSA-N 494.057 3.481 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223654211 GTWZCMZWTAUSGY-QGZVFWFLSA-N 499.555 3.333 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225124221 TXMCSIRJFONEHZ-SFHVURJKSA-N 463.581 3.275 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C3CCCCC3)S(C)(=O)=O)c2)cs1 226056318 JIWGUXRVDJMFQH-UHFFFAOYSA-N 452.602 3.393 0 40 JGAB O=C1CN(CCc2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 247341981 SLRHGNAZRFCBLF-MOPGFXCFSA-N 483.815 3.159 0 40 JGAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 257339936 ZDVGXFCYMDSPNV-URXFXBBRSA-N 492.060 3.305 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260794934 OGEBHSHAXAXDEF-HXUWFJFHSA-N 471.623 3.237 0 40 JGAB O=C(O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 408596028 YTNYBKJJCIZGQP-VIZOYTHASA-N 465.245 3.248 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)c1 408655012 CIHYSCXBGZVYJC-NNWNLIPWSA-N 490.512 3.201 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 408666639 RJHMRBVXNZEPFA-YHURMRGJSA-N 478.932 3.240 0 40 JGAB CN(C(=O)Cc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3C)cc1)c1ccccc1 516534399 SMAALAHUWGKCQT-UHFFFAOYSA-N 483.528 3.369 0 40 JGAB COc1cc2nc(C)n(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)c(=O)c2cc1OC 524732133 YUMMPEVEISFVLZ-LVKNLMQBSA-N 492.620 3.144 0 40 JGAB biogenic COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCCn2cccn2)Cc2ccc(Cl)cc21 643566808 ZAVJFWVSAFBLTH-UHFFFAOYSA-N 490.048 3.439 0 40 JGAB COc1ccc(-c2nc(-c3cn(CC(N)=O)c4ncccc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547208815 WVWZEFHHKMFRAA-UHFFFAOYSA-N 471.473 3.222 0 40 JGAB biogenic COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@@](O)(COc2cccc(F)c2)C1 2037949795 QHWKWJFGLDUZQV-OWHZGTRUSA-N 450.595 3.331 0 40 JGAB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)cc1OCC 2121445 LKPRUVZNGOKYIA-RNHBDSLOSA-N 494.569 3.355 0 40 JGAB Cc1c(NC(=O)[C@H](C)OC(=O)COc2cccc3c2OC(C)(C)C3)c(=O)n(-c2ccccc2)n1C 2619864 YSSOKDOBHZVTCI-KRWDZBQOSA-N 479.533 3.147 0 40 JGAB O=C(Nc1nc(SCc2ccccc2)ns1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3351217 FRQIXHVBOVWRGD-UHFFFAOYSA-N 476.605 3.104 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)C(C)C)c1 3355562 DDQVCAYLBQKYGP-UHFFFAOYSA-N 466.943 3.011 0 40 JGAB C[C@H](c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1)N(C)C 3376334 NYYVJZJKJYULNU-CYBMUJFWSA-N 462.963 3.254 0 40 JGAB O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 3411289 RUROQQOYEAXUPS-UHFFFAOYSA-N 486.896 3.193 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1ccc(Cl)s1 3424551 LTQQEODYUIRHGW-DGXRNCNBSA-N 463.364 3.359 0 40 JGAB CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 6133995 QGSGCYALVNEVDX-UHFFFAOYSA-N 458.925 3.328 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6481495 VPUXWZWQYKUKKK-OAHLLOKOSA-N 463.629 3.146 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)C1CCCCC1 6507135 OEZIMPJNTXNEPX-NRFANRHFSA-N 498.628 3.356 0 40 JGAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c2ccco2)cc1 8601286 KUKDVFPJPMIHCY-OAQYLSRUSA-N 474.966 3.232 0 40 JGAB CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1 8619464 QAFMKBJNYZZQJB-UHFFFAOYSA-N 456.549 3.412 0 40 JGAB O=c1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)c(-c2ccccc2)n[nH]1 8763018 YQIRUXGURCUZRN-UHFFFAOYSA-N 465.362 3.255 0 40 JGAB COc1ccc(Nc2nnc(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)s2)cc1 9120763 XIAJQWZDCVBADN-HNNXBMFYSA-N 470.642 3.054 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O 9167196 HYPKUIZPAUKUBT-RUZDIDTESA-N 452.474 3.046 0 40 JGAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 9356404 XPVZAXAHZJNYLK-UHFFFAOYSA-N 477.384 3.047 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccccc1OC 9405254 DZJRGRVOKVAEMO-UHFFFAOYSA-N 477.546 3.373 0 40 JGAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc1ccccc1SC 9509764 AKEXQUZWTIMXMZ-QGZVFWFLSA-N 462.593 3.451 0 40 JGAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9511182 SSWQIKYLTNIUSD-FQEVSTJZSA-N 497.470 3.071 0 40 JGAB CCOc1ccc2nc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)sc2c1 9545831 VMDMIUGJQGZDKZ-UHFFFAOYSA-N 465.528 3.107 0 40 JGAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)NC3CC3)c1)CC2 9549427 SBEPPTWCOCSWDI-UHFFFAOYSA-N 474.579 3.132 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1C 9579680 GAHVCALDNIXHSG-UHFFFAOYSA-N 463.556 3.244 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCc2ccc3c(c2)OCCO3)ccc1Cl 9730121 XTNFCQKNLAPEJK-UHFFFAOYSA-N 452.960 3.114 0 40 JGAB Cc1cccc(C)c1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744449 UUQFKFVCSNHQIB-LJQANCHMSA-N 461.559 3.131 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1c(C)cc(C)cc1C 9761608 NNCNTBFSOWPGQE-UHFFFAOYSA-N 456.520 3.411 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)Cc1cccc2ccccc12 9789177 QHTXZOQVDYTMBA-UHFFFAOYSA-N 468.351 3.358 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)CC1 10541907 SBPYLMMDEVQNAY-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(S[C@H](C)C(=O)Nc3cc(C)no3)s2)on1 10565905 BQWDSMZUECFGAO-NXEZZACHSA-N 454.559 3.370 0 40 JGAB COc1ccccc1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O 11666256 RUOPBIATYYNIIO-UHFFFAOYSA-N 483.575 3.065 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478154 YULRZTJYRNXYKS-OAQYLSRUSA-N 478.509 3.229 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c1 12527111 BNJQKZDJELTZGU-WSLMLHKMSA-N 482.587 3.009 0 40 JGAB COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1 12878098 NMFWYASXYWBOCX-VMPITWQZSA-N 495.414 3.165 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12997046 ZEBVCKWDHVHQSK-MHZGPWMTSA-N 459.612 3.083 0 40 JGAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509159 XSXNIGPTZJJINF-VWLOTQADSA-N 491.523 3.116 0 40 JGAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)Nc3ccccc3)c2cc1OC 13634571 BTRRGBQPHFUOKW-UHFFFAOYSA-N 465.893 3.462 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715659 APPCPZUSVWEDJH-FQEVSTJZSA-N 453.967 3.373 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2ncnc3cc(-c4ccc(F)cc4)sc23)C1=O 14067122 IDFHNJJYFIRTPZ-HXUWFJFHSA-N 459.528 3.341 0 40 JGAB CC(C)n1nccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14244240 XCEDIVQLNLHEGE-UHFFFAOYSA-N 473.643 3.457 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](CC(=O)OC)c2ccc(Br)cc2)cc1 15361814 YOYSCDHTFVQBEK-KRWDZBQOSA-N 470.341 3.209 0 40 JGAB Cc1cc(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)c(C)n1Cc1ccco1 16695821 NGPCNVDHOBXUDO-HXUWFJFHSA-N 476.595 3.251 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)nc2O)cc1OC 16960050 CCVLIWQLKIDYSN-UHFFFAOYSA-N 497.501 3.041 0 40 JGAB Cc1c(-n2nnnc2S[C@@H](C)C(=O)c2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 18379501 RNHQAAFECHQFOR-HNNXBMFYSA-N 459.535 3.305 0 40 JGAB O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 20042344 HWIUBEIHMLPPBM-UHFFFAOYSA-N 461.587 3.396 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 21450590 LBZCDIVNIQRLSD-GOSISDBHSA-N 473.595 3.334 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(Cl)cc4C)CC3)n2)cc1 22230712 FJLUKDMTIIVXIZ-UHFFFAOYSA-N 456.930 3.430 0 40 JGAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2 22358756 LCGICLRXPXUFGK-MRXNPFEDSA-N 466.563 3.353 0 40 JGAB CCn1nccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(C)o1)C(C(=O)Nc1ccccc1C)=C(C)N=2 22745551 CLKBNDBBSLEEPU-XOYGFPHKSA-N 487.585 3.300 0 40 JGAB Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c1Cl 22759819 HIBOWHCBXBTLCO-UHFFFAOYSA-N 450.432 3.221 0 40 JGAB COc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1S(=O)(=O)N1CCCCC1 23321891 CRRMWMWUDRVOKY-JOCHJYFZSA-N 498.605 3.037 0 40 JGAB CCCN(CC1=C(C(=O)OCC)[C@H](c2cccs2)NC(=O)N1)Cc1nnc(-c2ccco2)o1 23990004 YDXLNEDYPIOAGM-IBGZPJMESA-N 471.539 3.474 0 40 JGAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 24106127 XNECVOYKJVMIFH-UHFFFAOYSA-N 451.504 3.267 0 40 JGAB Cc1ccc(C(=O)C2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)c(C)c1 24453022 CAQFMMSACNGBNN-UHFFFAOYSA-N 479.396 3.448 0 40 JGAB COC(=O)c1cc(C(c2ccc(O)c(C(=O)OC)c2)c2ccc(O)c(C(=O)OC)c2)ccc1O 27077923 ALWFWXVOLUZVTO-UHFFFAOYSA-N 466.442 3.343 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)C2=O)cc1 31634552 GBXPRTJLYANJEH-VWLOTQADSA-N 459.506 3.164 0 40 JGAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2ncc(Br)cn2)CC1 32074379 WRJKIUYTZQDBON-INIZCTEOSA-N 495.175 3.431 0 40 JGAB CS(=O)(=O)c1ccc(S(=O)(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 32759141 BQZPHONNANKSED-UHFFFAOYSA-N 467.572 3.421 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCC[C@@H]1C 32943427 MVGLTAHRBQZFJJ-ROUUACIJSA-N 486.590 3.393 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21 35377221 QXJCLJRQEOEYMA-ZVVFGRKBSA-N 480.362 3.497 0 40 JGAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccs4)CC3)nc2s1 41077386 JGLGHSBUQVFJOE-UHFFFAOYSA-N 451.577 3.146 0 40 JGAB O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1NCc1ccccc1 49469930 HIYBYVCIVMZMQG-UHFFFAOYSA-N 466.563 3.357 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NCC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1 49586989 PDGOKXAJAVRMLU-SANMLTNESA-N 490.604 3.218 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641371 YQVCTMXHQLFMFO-HXUWFJFHSA-N 496.593 3.147 0 40 JGAB CC(C)Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191503 WWOMASUGENDBIT-UHFFFAOYSA-N 485.541 3.432 0 40 JGAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3csnn3)cc2)c(C)c1NS(C)(=O)=O 108929683 VNQJTXZTCKJBEJ-UHFFFAOYSA-N 452.583 3.303 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 222668593 UUJCWJABWOCCDZ-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB Cc1nc([C@@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CCO 257206069 BBQSMVQTSSYLAI-VQIMIIECSA-N 477.583 3.225 0 40 JGAB CNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)C2)nc(C)n1 257233974 GROHCHLWCUELFH-LJQANCHMSA-N 461.541 3.364 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3cncs3)C2)CC1 257271314 MXUMRZCNRCDQHU-QHCPKHFHSA-N 477.030 3.262 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1OC 408619267 LKUKYJGEIPUIRA-UHFFFAOYSA-N 497.573 3.300 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)CCCC4=O)c(C)c3)CC2=O)cc1 408673153 WQJRJDOYZMKYOK-KRWDZBQOSA-N 450.491 3.396 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4cccc(C(=O)N5CCOCC5)c4)cc3)C(=O)[C@@H]2C1 408685081 QBTBTHYBZJPVAL-DHIUTWEWSA-N 473.529 3.257 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC 409103010 XAXOPOOQWCCKNU-BTZCDPCDSA-N 461.587 3.112 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(N)=O 409346362 KWEVDEQEIWSKPX-JAIQZWGSSA-N 483.546 3.241 0 40 JGAB O=C(NCc1nnc2n1CCCCC2)Nc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1 503262939 ZEKTVAHGCKFENP-UHFFFAOYSA-N 487.608 3.218 0 40 JGAB CN1CCOCCCCC2(CCN(C(=O)CN3CCCCC3)CC2)COc2ccccc2C1=O 643580094 QJKWTQGGQWMIQS-UHFFFAOYSA-N 471.642 3.433 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2Cc1cccnc1 2037943041 ZUWXRBFFGMVOEF-RPWUZVMVSA-N 488.592 3.134 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 922763 DFDMNGZABIACOI-INIZCTEOSA-N 452.573 3.381 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)cc1 1339733 VFHUNNNTGZOKTG-UHFFFAOYSA-N 468.517 3.186 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@@H]1c1ccc(Cl)cc1 2330134 XLKKZHOLKQHUBG-FQEVSTJZSA-N 480.904 3.455 0 40 JGAB Cc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1NC(=O)c1ccco1 2650707 JIPMZOUMWOVYEG-UHFFFAOYSA-N 488.500 3.434 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccc(O)cc2)CC1 2654231 FRDRESZVTLTYPU-UHFFFAOYSA-N 477.586 3.102 0 40 JGAB O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1 3350821 JDMLXOLWINUECV-UHFFFAOYSA-N 465.487 3.337 0 40 JGAB CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@@H]2[C@]1(C)CO 4236619 MRQAMVHJQBOIKE-BQFZYXLFSA-N 460.615 3.382 0 40 JGAB biogenic,in-vitro O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 5942022 ZAQWOIOLUVTQJW-UHFFFAOYSA-N 498.532 3.095 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 6259850 CKNHEHGGFFJNQZ-MRXNPFEDSA-N 496.541 3.336 0 40 JGAB COCCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12 8595812 HYHOXVOZBZTETM-UHFFFAOYSA-N 467.551 3.207 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)Nc3ccccc3F)c1)C2=O 8744957 PNSFCRSFIGNNDC-NPMXOYFQSA-N 488.541 3.066 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 8777469 IIHVQVBDPUQUNW-WXVAWEFUSA-N 484.512 3.359 0 40 JGAB CCOC(=O)C1=C(CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)NC(=O)N[C@@H]1C 9120342 ODABTJQQHQHTSI-GFCCVEGCSA-N 470.576 3.273 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccc(C(F)(F)F)cc1 9220410 XXNSZMAKJHDUBP-UHFFFAOYSA-N 457.474 3.085 0 40 JGAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21 9422869 JHKYHFPGDQUJHE-FAJAVTLNSA-N 487.394 3.429 0 40 JGAB O=C(c1ccccc1)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1 9509117 NHQUKDHNYJJICC-UHFFFAOYSA-N 473.558 3.393 0 40 JGAB Cc1cc(C(=O)CSc2nnc(NCc3ccco3)s2)c(C)n1[C@H]1CCS(=O)(=O)C1 9515968 DOVGOOIIIDKRKN-AWEZNQCLSA-N 466.610 3.496 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 9539509 VMFQCWXZSNLMSN-UHFFFAOYSA-N 466.538 3.442 0 40 JGAB CCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1OCC 9540151 ZGBMSRFZSGNBQL-UHFFFAOYSA-N 461.511 3.026 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COc3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 9581653 OKQOLFGCECLCEL-UHFFFAOYSA-N 487.603 3.233 0 40 JGAB CCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc21 9946952 OOAVXIRGKIBISU-CQSZACIVSA-N 491.470 3.491 0 40 JGAB COc1ccc(CNC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973853 BTVSGMXJEYCGJB-UHFFFAOYSA-N 496.589 3.036 0 40 JGAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10447301 ZGORWIGBFZNQCU-HNNXBMFYSA-N 483.512 3.250 0 40 JGAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)NN1C(=O)NC2(CCCCC2)C1=O 10662575 WKQKVKWOIBMDMF-UHFFFAOYSA-N 483.908 3.014 0 40 JGAB O=C(CCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11652704 VYBDGYSEHOVEFD-UHFFFAOYSA-N 466.485 3.047 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)c1 11758484 ZQDXCJFQBCCZBX-UHFFFAOYSA-N 454.487 3.157 0 40 JGAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12486847 NSKPYTIYAQVODO-NBGIEHNGSA-N 491.544 3.088 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cc1OC 12600416 DUNWXJWDVUJCOX-HDICACEKSA-N 460.596 3.343 0 40 JGAB Cc1nc(NC(=O)[C@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)sc1-c1nccn1C 12602571 SOYAOYDJZOVYTC-OAHLLOKOSA-N 468.004 3.447 0 40 JGAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)cs1 12822330 FOAOVUIOSKMARG-UHFFFAOYSA-N 452.927 3.104 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13001322 HYMHMBWFSVFNQM-GOSISDBHSA-N 499.589 3.014 0 40 JGAB CC[C@@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2)[C@@H]1CCS(=O)(=O)C1 13038875 MXJSVFJNDQTPKK-QZTJIDSGSA-N 472.607 3.475 0 40 JGAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13128083 LMVQPLUWYUZVNW-UHFFFAOYSA-N 468.513 3.072 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509093 BHZAQUCJTHIWIE-VWLOTQADSA-N 475.524 3.416 0 40 JGAB COCCn1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(F)cc2)CC1 13561855 OBVUGODWSSCJKZ-FQEVSTJZSA-N 464.467 3.389 0 40 JGAB COC(=O)c1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 13563586 NWQZSXJTPDQDFV-WKGYELDXSA-N 462.539 3.196 0 40 JGAB COc1ccc(OC)c(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)c1 13581864 UVMSSWQIVDSDMB-UHFFFAOYSA-N 470.547 3.486 0 40 JGAB CC(C)C[C@@H](C(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 14185478 PYBLDRKVWUTMQT-KMQSCTNJSA-N 452.551 3.263 0 40 JGAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 14271416 BILZWCRRGQEFPH-UHFFFAOYSA-N 466.548 3.368 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCCc1cc(Cl)c2c(c1)OCCO2 14899929 YVJSFFGWJTYCLN-UHFFFAOYSA-N 469.851 3.086 0 40 JGAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(I)cc2)sc2c1CCC2 16400845 WPYROPIOZYXNIA-UHFFFAOYSA-N 471.345 3.067 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc(OC)c4OC)no3)CC2)cc1 16954398 HSXRPBRJSVCWRU-UHFFFAOYSA-N 459.524 3.331 0 40 JGAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 17200466 WXVARGMTENXIFE-UHFFFAOYSA-N 481.555 3.124 0 40 JGAB Cc1ccc2c(c1)C[C@@]1(CN2C)C(=O)N=C(O)N(c2ccc(I)cc2)C1=O 17209388 XZPDIYVXBFJDPF-HXUWFJFHSA-N 475.286 3.066 0 40 JGAB COc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 18421949 KPKPQLRTYCYMGU-QFIPXVFZSA-N 458.470 3.084 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 19818520 JWPZUTUZOMSRRD-NHCUHLMSSA-N 497.548 3.214 0 40 JGAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20453857 KZXRHNRLFYGZLR-UHFFFAOYSA-N 495.395 3.416 0 40 JGAB CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 21672490 NODUKGKIODXEDU-UHFFFAOYSA-N 480.590 3.052 0 40 JGAB O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1F 22101351 VCOPBUFSAPZPBF-QHCPKHFHSA-N 498.532 3.383 0 40 JGAB C[C@H]1CCc2c(sc3nc(CCN4CCN(S(=O)(=O)c5ccccc5F)CC4)nc(N)c23)C1 24573676 FYSXYDITEQTQHI-HNNXBMFYSA-N 489.642 3.086 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 30495889 RMBBLJFJVKQKKI-UHFFFAOYSA-N 456.351 3.379 0 40 JGAB Cc1nnc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c2ccccc12 30631722 OPINOYDGHAOOKV-UHFFFAOYSA-N 453.387 3.273 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 30752912 FBHLGXWQKNBXGT-QHCPKHFHSA-N 477.542 3.408 0 40 JGAB Cc1ccc(C(=O)Nc2cccc(OCC(N)=O)c2)cc1NC(=O)c1ccc2c(c1)OCCO2 30925525 SZYHFZLWCUVREW-UHFFFAOYSA-N 461.474 3.135 0 40 JGAB COc1ccccc1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21 32615641 OOPRCRJZBFETBX-UHFFFAOYSA-N 483.575 3.065 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2OC)C(C)C)c1 32774452 BBQBAPGZQLEOKJ-OPAMFIHVSA-N 472.538 3.346 0 40 JGAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCCN1CCOCC1 32814940 DTAJWNSAPFEFGC-MRXNPFEDSA-N 472.636 3.112 0 40 JGAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)NCc3cccs3)ncc2S1(=O)=O 33039631 OORLUIJGELGQND-UHFFFAOYSA-N 466.997 3.406 0 40 JGAB CCN(CCc1ccncc1)C(=O)c1cc(-c2ccc(C)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 33325553 DRSJPJNUEVOOOP-OAQYLSRUSA-N 452.580 3.318 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc2)C[C@H](C)O1 36046679 YQRZVFVYRBFLLH-HOIFWPIMSA-N 480.030 3.171 0 40 JGAB O=C(O)CCn1cc([C@@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 36359252 GFFUOUKWPKGGRS-NRFANRHFSA-N 487.354 3.221 0 40 JGAB COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NCCc3c[nH]c4ccccc34)C(=O)[C@H]1C2 36580001 LBEFQRGIMZEHOM-JOCHJYFZSA-N 490.560 3.013 0 40 JGAB biogenic CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H](C)N1CCCCC1 40157564 OQAGGBXKJQFERX-CRAIPNDOSA-N 456.450 3.291 0 40 JGAB COCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)s1 40287144 QIBXOQLWBDCICL-VQTJNVASSA-N 468.535 3.251 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)c1 49421552 KTPUDZMVXDPIPN-UHFFFAOYSA-N 482.558 3.422 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c(F)c1 57270826 FTOPTTJTCCWCAV-JOCHJYFZSA-N 467.541 3.285 0 40 JGAB COc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccccc1N1CCC(C(N)=O)CC1 58161399 JYMQSVTYKPQQDI-UHFFFAOYSA-N 453.539 3.397 0 40 JGAB O=c1c2cc3c(=O)n(CCCc4ccccc4)c(=O)c3cc2c(=O)n1CCCc1ccccc1 59484453 DBMAHHBVJHSRLE-UHFFFAOYSA-N 452.510 3.178 0 40 JGAB CCOc1ccccc1N1CCN([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 62646940 OPBFSLMJMXWGLI-HXUWFJFHSA-N 486.638 3.019 0 40 JGAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(c2ccccc2)CC1 67262836 CQJCVABTEJXXBD-UHFFFAOYSA-N 467.367 3.412 0 40 JGAB COc1ccc(NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)cc1OCc1ccncc1 69950339 XHOKFCHBGQTHSB-VWLOTQADSA-N 486.528 3.083 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)NCc1ccc2c(c1)OCO2 79375219 XPLSVUFPEXEZBY-INIZCTEOSA-N 486.480 3.073 0 40 JGAB COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 81990581 PPUHOTDYJQGTAE-UHFFFAOYSA-N 460.490 3.299 0 40 JGAB in-vitro O=C1C[C@@H](c2ccc(OCCCCCCCOc3ccc([C@@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 100671359 CWUSQJVETOQIJN-GOTSBHOMSA-N 478.545 3.355 0 40 JGAB COc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C[C@H]2CCCC[C@@H]21 106748113 HJFURHYONNNQIW-PUHATCMVSA-N 478.593 3.017 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223078345 DSLJLPVSGKXACZ-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1 223664634 XHDMIPWDRHIWGR-SFTDATJTSA-N 450.520 3.106 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(C)c1 223988069 YWBWLDBFGZILKT-UHFFFAOYSA-N 496.585 3.465 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)N(C)C)c1 224152406 KENCQBZLQVMNJK-UHFFFAOYSA-N 453.992 3.073 0 40 JGAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341567 GFBBBLATRZHVDG-QFIPXVFZSA-N 460.596 3.441 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224722866 UXGDSDYJMLISOF-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 225216518 FXKYRPMBQNWUGV-ZDUSSCGKSA-N 461.034 3.484 0 40 JGAB CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 225509043 RIGKJDGDSRAFIV-VIFPVBQESA-N 450.995 3.105 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225516798 BTKYAOINOYEBRK-IBGZPJMESA-N 484.578 3.195 0 40 JGAB S=C(Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1)NC1CCCCC1 226008173 DDMYQWQILWBNNR-UHFFFAOYSA-N 452.628 3.495 0 40 JGAB C/C=C(/C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@@H](O)[C@H]1O 252463578 FHKILVGZXHQHED-RRYUPDOVSA-N 466.615 3.260 0 40 JGAB biogenic,in-vitro C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@H](C)OC1(C)C 255973436 GBTYMCWKCJUKDT-GXZWQRSESA-N 452.507 3.350 0 40 JGAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCOCC1 257214562 CMLQJILFPDTTQV-XMMPIXPASA-N 493.025 3.439 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 408530273 JWTMYXQGWXYIQB-UHFFFAOYSA-N 466.515 3.242 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)cc1C 408558468 JDLXJZSCJPXNNN-UHFFFAOYSA-N 462.568 3.450 0 40 JGAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1Cl 408636245 MOPLSEACMYEWOH-UHFFFAOYSA-N 454.976 3.407 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(CC)cc3)C2)cc1 408650065 AJMHGANCOHNKJQ-IBGZPJMESA-N 452.507 3.351 0 40 JGAB O=S1(=O)C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)[C@@H](O)C1 575423018 NJKLKSBDFCNFDC-PKTZIBPZSA-N 463.621 3.083 0 40 JGAB Cc1cc(F)cc(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c1 1549167469 PAPCEYNEUVRCJL-VWLOTQADSA-N 478.612 3.111 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1I 1659307242 IBSOYRNNEWKFQA-GOSISDBHSA-N 456.349 3.277 0 40 JGAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 879842 KMSLGALZIGYNAI-HXUWFJFHSA-N 481.574 3.321 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 903422 BEAUWMPCSYSCLL-HXUWFJFHSA-N 450.543 3.108 0 40 JGAB COc1cc(OC)c(NC(=O)[C@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1Cl 2147601 YTCNSNZHGOIWAK-PEBXRYMYSA-N 490.896 3.173 0 40 JGAB biogenic COc1ccc([C@@H]2[C@@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1 2387244 QNWBJJHDGCDUMK-DNVJHFABSA-N 474.513 3.498 0 40 JGAB CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3215522 YXUGALMTAJORPL-UHFFFAOYSA-N 455.458 3.454 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1 3297991 CDHLRIRLLWESBQ-OUKQBFOZSA-N 460.552 3.065 0 40 JGAB Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 3395615 BWLZORYRSZCISY-UHFFFAOYSA-N 464.971 3.296 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 3422225 NLIWKSLWILQUFY-QGZVFWFLSA-N 459.351 3.341 0 40 JGAB CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)nnc1-c1ccncc1 3619807 YKROXPFBPQQGAW-HNNXBMFYSA-N 475.534 3.387 0 40 JGAB CCN(CC)CCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6193087 WBIBWGHVQRQMPA-UHFFFAOYSA-N 489.686 3.007 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 8678254 IAYDMDPMVMEKJV-XMMPIXPASA-N 460.534 3.233 0 40 JGAB C[C@@H](Sc1nc2ccccc2n1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8808003 LESOTLJKTQWJCI-CQSZACIVSA-N 468.564 3.283 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(C)cc4)n[nH]3)n2N)cc1OC 9450977 DSPQCLNTELFIJP-UHFFFAOYSA-N 465.539 3.105 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc(S(=O)(=O)N(C)C)c4)c(=O)c23)s1 9466102 HMRZHGVVUWWGPB-UHFFFAOYSA-N 488.616 3.384 0 40 JGAB CN(C(=O)/C=C/C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCCCC1 9492687 IARUBHCQPHYKHL-MDZDMXLPSA-N 497.514 3.371 0 40 JGAB O=C(NCCc1nnc2ccc(SCC(=O)N3CCCc4ccccc43)nn12)c1ccccc1 9578284 FLIQLRVRTVTUJX-UHFFFAOYSA-N 472.574 3.168 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1 9582672 ASLYCHZLQHHTHP-UHFFFAOYSA-N 472.567 3.269 0 40 JGAB O=C(O)c1cc2ccccc2cc1OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9634859 SNYMLHROZGBQBU-HXUWFJFHSA-N 453.516 3.133 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2cccs2)c1 9742728 LZBJVGKMRBCLGB-QGZVFWFLSA-N 473.619 3.320 0 40 JGAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9745749 TZXCTZGOBBWEBK-UHFFFAOYSA-N 458.536 3.265 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1 9761815 QCCFMEHUMUMRHR-UHFFFAOYSA-N 451.479 3.134 0 40 JGAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1 9792081 BZILMUDLLIWMBS-HNNXBMFYSA-N 454.577 3.131 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1 9950322 RGSGEQUWAMRBRD-INIZCTEOSA-N 458.544 3.047 0 40 JGAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1N1CCCC1=O 11682759 ZZFFWPMXWGXJOR-KRWDZBQOSA-N 459.543 3.300 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 11867011 OHHGAKQLCZCHGB-RBTNQOKQSA-N 498.620 3.483 0 40 JGAB biogenic COc1cc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc(OC)c1OC 12415392 YHYVKFLOOCYBNR-UHFFFAOYSA-N 465.553 3.392 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1 12470500 FRGVFUJLFSQFHF-QGZVFWFLSA-N 458.563 3.263 0 40 JGAB CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCN(c3ccc(C(C)=O)cc3)CC2)C1=O 12513808 TWWHEEIMPGOTLW-DEOSSOPVSA-N 454.958 3.479 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 12521210 QKXAMJABQDBULP-UHFFFAOYSA-N 485.484 3.421 0 40 JGAB CN(CCOc1ccc(S(=O)(=O)N(C)C)cc1)CC(=O)Nc1c(Cl)cccc1Cl 12698459 HFBAEIPDRQHKEB-UHFFFAOYSA-N 460.383 3.193 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O 12853060 VQZFYUMLBQCVJF-GOSISDBHSA-N 471.579 3.252 0 40 JGAB CCCCSc1nnc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)s1 12939826 WOUOZFMBGBDCOA-QGZVFWFLSA-N 494.664 3.033 0 40 JGAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C[C@](O)(c1nc2ccccc2s1)C(F)(F)F 13019028 NWZNRYHTNIHEKT-SFHVURJKSA-N 468.482 3.393 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13031266 YSSNGYVYUUEMRN-UHFFFAOYSA-N 497.614 3.132 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1 13071753 SYZYOTTYTMUWOA-LJQANCHMSA-N 472.954 3.468 0 40 JGAB CCC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)C1=O 13098359 MNRZCXQKBJCTIV-AREMUKBSSA-N 498.649 3.321 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13112516 DHTQERFYRIJDOA-UHFFFAOYSA-N 491.635 3.288 0 40 JGAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13495985 REFGVCZQAZLPSI-JOCHJYFZSA-N 464.545 3.346 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)CC1 14368056 TXEVCJXAVULUSO-UHFFFAOYSA-N 483.594 3.056 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 15617332 XNADXAHYRWCTSQ-UHFFFAOYSA-N 478.014 3.233 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCCOc2ccc(C(C)=O)cc2)NC(=O)N[C@@H]1c1ccco1 18268672 DOZRWFMCZOUQBT-JOCHJYFZSA-N 470.478 3.056 0 40 JGAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C(N)=O 19424184 QVTWDVKXYVVAOP-UHFFFAOYSA-N 475.552 3.249 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 20030551 FVNNKBFCBJZFDR-ZLNRFVROSA-N 492.478 3.168 0 40 JGAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 20459846 HLEPANLUVHZGRX-HXUWFJFHSA-N 456.524 3.391 0 40 JGAB CN1CCc2nc3sc(C(=O)c4sc5nc6c(cc5c4N)CN(C)CC6)c(N)c3cc2C1 20528878 SWHYVDBWUFJAJL-UHFFFAOYSA-N 464.620 3.277 0 40 JGAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccccc1F 20614406 VGASUBCIPITJTL-QHCPKHFHSA-N 490.535 3.173 0 40 JGAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 22525500 KFCCGBCHVPTMCD-UHFFFAOYSA-N 487.018 3.304 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698143 NSWIKZCCVXBPSM-XMMPIXPASA-N 481.549 3.376 0 40 JGAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)N2CCN(C)CC2)cc1 22795151 GNFHHQVZARUNKX-HXUWFJFHSA-N 452.418 3.025 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 22851701 LBVWTFNIQXHVIC-QHCPKHFHSA-N 483.565 3.396 0 40 JGAB O=C(c1ccc(-c2nnc(-c3ccccc3)o2)cc1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 23099071 XVBUDSMPPARKEV-UHFFFAOYSA-N 492.539 3.370 0 40 JGAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCN1CCN(c2ccccc2)CC1 23193979 KLHQUGQWGNKYDX-NYKZCTJWSA-N 466.670 3.282 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 23731289 VJMQLCGNXUGTGP-UHFFFAOYSA-N 463.644 3.016 0 40 JGAB COC(=O)C1(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CCCCCC1 24979425 IDHXRMMUOBEITP-UHFFFAOYSA-N 470.591 3.429 0 40 JGAB C[C@@H](NC(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)CCCC2 25047713 KDEBKMRRWDLAJS-LJQANCHMSA-N 455.624 3.186 0 40 JGAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 27103942 SXRXTPIHYLTIMX-GFCCVEGCSA-N 473.942 3.389 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 27538809 MVTRELMJHQCJJI-YWZLYKJASA-N 463.456 3.017 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCCC4)sc32)c(OC)c1 32615310 BIBHJYSAQGWEGT-UHFFFAOYSA-N 481.534 3.369 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1 32882060 LLXYZHWWQNIVQP-QFIPXVFZSA-N 471.941 3.087 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)c2cc1C 32946862 RBYFCWLIPDRJLA-IBGZPJMESA-N 471.531 3.224 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6C(C)(C)[C@H]45)[C@@H]3C2=O)c1 35074965 BDISPWOVMPBCEX-RLRVGIHLSA-N 483.615 3.003 0 40 JGAB CCN(CC)C(=O)CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1 35351452 YEOCCKXSEITGGQ-UHFFFAOYSA-N 463.557 3.305 0 40 JGAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ccc(C)cc3C)CC1)cn2CC(=O)O 36358962 GUOFIJMMHYXWRC-XMMPIXPASA-N 451.523 3.299 0 40 JGAB COC(=O)c1c(CC(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)[nH]c(C(C)=O)c1C 39984957 APPIDRSXRLUWRC-GJZGRUSLSA-N 489.594 3.445 0 40 JGAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 40034412 YIBRSJGVPTZOFE-GFCCVEGCSA-N 460.968 3.453 0 40 JGAB CCCN([C@@H](C)c1ccccc1Br)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 40123010 MJZDNSXTNUHENW-ZDUSSCGKSA-N 461.403 3.258 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c1 65151011 ZPYWNZIOHUKRPM-UHFFFAOYSA-N 465.535 3.315 0 40 JGAB CCOc1ccc2nc(NC(=O)CNC(=O)[C@@H]3c4ccccc4C(=O)N3C3CC3)sc2c1 69948232 IDCSTLYYOLBTCS-FQEVSTJZSA-N 450.520 3.109 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)c(Br)c1O 71773537 RQVNNDCPVAODES-XBXARRHUSA-N 481.118 3.437 0 40 JGAB CCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 97161421 YYWJGJWGFKSMNR-HSZRJFAPSA-N 459.550 3.019 0 40 JGAB COC(=O)[C@H]1S[C@@]2(C(F)(F)C(F)F)C[C@@]1(O)c1c(c(OC)c3occc3c1OC)O2 100404796 OTAIEPLHRUNSNY-KBRIMQKVSA-N 452.378 3.305 0 40 JGAB CS(=O)(=O)NC1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CC3)CC1 102818672 LBMABQXIVPYXDY-FOCLMDBBSA-N 451.548 3.468 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@H]4C2=O)cc1 208192781 AXVILVMEOGQDNB-IELNXZICSA-N 459.546 3.069 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCC(C)CC1 222694570 WKXHLMFRBZXPDP-QGZVFWFLSA-N 474.579 3.378 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223068361 UDUZFSPSRRZICG-DGQTTZFYSA-N 474.001 3.313 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1 223561734 NROOKPNNMARUGR-KRWDZBQOSA-N 472.563 3.207 0 40 JGAB COc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)n2)c1 223599329 KKFJZSIMHJCGHG-UHFFFAOYSA-N 462.553 3.246 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)ccc21 225127366 PCCCOTQCNBBHHS-UHFFFAOYSA-N 475.592 3.131 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 225200086 HDSKPEKGLMQLDA-LJQANCHMSA-N 483.565 3.184 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)s1 225841896 PDWRHSTYAWAPCE-UHFFFAOYSA-N 472.592 3.126 0 40 JGAB C[C@@H]1CCCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904391 ZDUZDXWIVDTLQJ-GOSISDBHSA-N 456.616 3.124 0 40 JGAB C[C@H](OC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccccc1 226615238 ODSGXGCRTGDBAH-XWUKNFBUSA-N 469.537 3.465 0 40 JGAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@H](Cc2ccc3cnccc3c2)C1 257311968 ULVICCIWHYLWTR-OAQYLSRUSA-N 461.562 3.226 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Cl)ccc21 408607562 NEEWKUXZKLIWJF-UHFFFAOYSA-N 463.321 3.342 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 408622385 NLZLKPBBBYWVGQ-DHZHZOJOSA-N 497.661 3.488 0 40 JGAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CC[C@H](O)CC1 524731835 MBFDTWFXMZBDLY-ZOBUZTSGSA-N 451.475 3.169 0 40 JGAB biogenic CC1CCN(c2nc(O)c3c(n2)NC(=O)C[C@@H]3c2ccc(I)cc2)CC1 585655835 XZVFEEODDBZUKA-CQSZACIVSA-N 464.307 3.497 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCn3ccnc3)CCO2)C1=O 643555945 GWUBANOALGQBKV-MHZLTWQESA-N 482.625 3.305 0 40 JGAB Cn1c(=O)cc(C(=O)N2CCN(Cc3nc(O)c4c5c(sc4n3)CCCC5)CC2)c2ccccc21 1115849208 JZQXRBDCIYHOTL-UHFFFAOYSA-N 489.601 3.086 0 40 JGAB COc1ccc(NC(=O)N2CCC3(CC2)CC(=O)N(Cc2cc(C)on2)c2ccnn23)cc1 1772596380 BRWFFWFJHZAQAU-UHFFFAOYSA-N 450.499 3.148 0 40 JGAB Cc1ccc(C(=O)O)c(OCC(=O)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c1 2037853988 XCGBDQMMPCJSQA-UHFFFAOYSA-N 460.958 3.477 0 40 JGAB C=Cn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 2301877 ZWGBLMIJTJOQAC-UHFFFAOYSA-N 457.333 3.372 0 40 JGAB O=C1/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc2N1Cc1ccccc1 2393795 UUIHQZGRBVYPJP-MRCUWXFGSA-N 454.486 3.422 0 40 JGAB O=C(NCCCCCNC(=O)c1cncc(Br)c1)c1cncc(Br)c1 2406265 XIERZKXOAWDOIG-UHFFFAOYSA-N 470.165 3.332 0 40 JGAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 2619946 OWJXXAMSTVSZRV-HXUWFJFHSA-N 450.278 3.170 0 40 JGAB NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 3415984 LUXHXUZWHHMAEL-UHFFFAOYSA-N 458.923 3.378 0 40 JGAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c(=O)n(C)c1=O 3533968 VWMJRAZHXMOIAH-UHFFFAOYSA-N 461.547 3.124 0 40 JGAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C 3552654 ZBTTYEKGTKPCSW-LJQANCHMSA-N 452.584 3.169 0 40 JGAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NCCC(C)C)cc1 6134088 YUMXRJSHVKOGMX-QGZVFWFLSA-N 475.615 3.057 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccccn2)cc1 6136677 LAHRUCORNLNBKM-QFIPXVFZSA-N 460.490 3.465 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccccc1F)OCO3 6445553 BCRHLBVDOSLKOL-UHFFFAOYSA-N 467.478 3.182 0 40 JGAB COc1ccc(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)cc1Cl 8592104 INNDIFHSEAEXIT-UHFFFAOYSA-N 458.367 3.393 0 40 JGAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8752621 YZJHLMDABJRCBW-UHFFFAOYSA-N 495.523 3.369 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1 8829141 GPJBTONXLQMJLQ-APTRMMRNSA-N 477.026 3.383 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3OC)c(=O)n2[C@H]1c1cccs1 9030330 KZHMFVKTWBNURE-KZMJJJHYSA-N 452.557 3.143 0 40 JGAB CCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 9096284 CRLDEJKGRPGKIS-UHFFFAOYSA-N 472.523 3.336 0 40 JGAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1 9291616 HDQFQLAMFINAJS-INIZCTEOSA-N 493.951 3.081 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)nnc1N1CCOCC1 9429035 LKUMSAKPTNMGAK-UHFFFAOYSA-N 496.593 3.126 0 40 JGAB Nc1nc(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)nc(Nc2ccccc2)n1 9468929 GSNVZZCOGXSGRG-SANMLTNESA-N 465.517 3.387 0 40 JGAB CS(=O)(=O)Nc1cccc(C(=O)OCc2cc(=O)oc3cc(Br)ccc23)c1 9507409 CYOWOSKODZJCCR-UHFFFAOYSA-N 452.282 3.284 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 9510050 NTUURBLCUDMILM-QGZVFWFLSA-N 499.614 3.329 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)c1 9510415 LOBYWPSXDIBRPZ-UHFFFAOYSA-N 479.624 3.142 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9672178 TUGICWUPTVAPLP-UHFFFAOYSA-N 492.523 3.077 0 40 JGAB O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1C(=O)NCCc1ccccc1 9730208 DOBHRYOCUAAGHH-UHFFFAOYSA-N 450.568 3.492 0 40 JGAB Cc1ccc(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 9739407 ZYNABCSGRGGLNI-UHFFFAOYSA-N 469.588 3.453 0 40 JGAB COc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747745 GNYFDYKIMJMXEA-GOSISDBHSA-N 479.986 3.037 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1 9784910 HUGMRTMSAAAGQV-UHFFFAOYSA-N 465.944 3.269 0 40 JGAB O=C(NCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 9866179 BCGWFMRALBDYRJ-UHFFFAOYSA-N 457.914 3.066 0 40 JGAB C[C@@H]1Cc2cc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1S(C)(=O)=O 9950010 FHFGLKAYCSRUER-CQSZACIVSA-N 472.592 3.096 0 40 JGAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9952871 VFHGVOPSOPTNQU-FOIQADDNSA-N 489.575 3.335 0 40 JGAB Cc1ccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1C 10187120 ZLBPMOZWDOJEFT-KRWDZBQOSA-N 490.676 3.477 0 40 JGAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N2CCCCC2)cc1 10254531 UIJWOXAEXFKIRR-UHFFFAOYSA-N 471.579 3.269 0 40 JGAB Cc1ccccc1CN1C(=O)[C@@]2(c3ccccc31)N(c1ccc(F)c(F)c1)C(=O)CS2(=O)=O 10273670 KKIBBZJAZUQMPE-DEOSSOPVSA-N 468.481 3.434 0 40 JGAB Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(CCCO)C(=O)[C@@H]2COc3ccccc3O2)o1 12472307 CVUAMUXCJXFQSX-BJKOFHAPSA-N 482.508 3.136 0 40 JGAB CCOc1ccc(NC(=O)CN2CCC[C@@H]2c2cccn2C)cc1S(=O)(=O)N1CCCCC1 12599244 BWXLMAMREDWEJM-OAQYLSRUSA-N 474.627 3.374 0 40 JGAB CC(=O)Nc1ccc(CNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 13001038 OCZNFAUJQSVMIN-HXUWFJFHSA-N 494.411 3.267 0 40 JGAB O=C(c1cnn(-c2ccccc2F)c1C(F)(F)F)N1CCN(C(=O)N2CCCCC2)CC1 13013876 SZZOBYNHEKWNIM-UHFFFAOYSA-N 453.440 3.394 0 40 JGAB CCCN(C(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 13095828 UXJRKNHIBDVUBI-GOSISDBHSA-N 499.054 3.200 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 13098035 XBVNYWREOGZZNA-UHFFFAOYSA-N 498.557 3.334 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13109690 VSRXJGAAQNXIGO-KRWDZBQOSA-N 487.578 3.394 0 40 JGAB COc1cccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c1OC 13504076 LUVXCDGMWRZQER-NRFANRHFSA-N 454.550 3.496 0 40 JGAB CCCOc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 14095131 UAZZBGLCAQNBJL-UHFFFAOYSA-N 466.531 3.286 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O 14161582 ZDWIIMUYJYCYDB-UHFFFAOYSA-N 455.342 3.035 0 40 JGAB Cc1c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 15955904 YWUUJTWQUKBWTL-JOCHJYFZSA-N 470.522 3.029 0 40 JGAB biogenic CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969642 BOKHKNPWCQWAOW-TUAOVVRQSA-N 495.579 3.160 0 40 JGAB biogenic CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 16692441 JZQSHDUJRKZTTN-UHFFFAOYSA-N 480.030 3.325 0 40 JGAB Cc1ccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 16837431 GJGLLWOSDOPVAL-UHFFFAOYSA-N 464.971 3.067 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 18204242 OPCQZTATFSZBHC-HNNXBMFYSA-N 450.532 3.121 0 40 JGAB CCCCSc1nnc(SCC(=O)Nc2oc(C)c(C(=O)OCC)c2C(N)=O)s1 19181705 KRYDOCVADQKWEI-UHFFFAOYSA-N 458.587 3.338 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 19592434 WBQSTAIPJKTBOG-OYSWMMLKSA-N 490.537 3.038 0 40 JGAB CCOC(=O)NC(N1CCN(Cc2ccc3c(c2)OCO3)CC1)(C(F)(F)F)C(F)(F)F 19940168 DKDXHTDLDYUWDC-UHFFFAOYSA-N 457.371 3.100 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 20111239 GOYGIWBAWXTTMM-AWEZNQCLSA-N 470.975 3.179 0 40 JGAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Br)c2)N1CCN1CCOCC1 20219684 ZLNPYJMBUBJPOH-HXUWFJFHSA-N 469.335 3.433 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(CC(=O)NC(=O)NC(C)C)CC(=O)Nc1c(C)cccc1C 21324965 PCIILQGWXXQDBP-UHFFFAOYSA-N 481.597 3.034 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)o3)c(=O)n2[C@H]1c1cccs1 22705747 SXGQLISJPJMUKZ-NXNYUAIASA-N 469.588 3.053 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccc(F)cc4)no3)c2)C[C@@H](C)O1 23221383 MTMXHNXCZBWHNU-HUUCEWRRSA-N 475.498 3.031 0 40 JGAB CCOc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1S(=O)(=O)N1CCCC1 23692160 CZXFOQLHVJAZET-UHFFFAOYSA-N 486.550 3.393 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)cc1 24021006 ZGTHNIVSCXUMHG-UHFFFAOYSA-N 463.515 3.298 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(Cl)c1 30551981 MLVRWJBZRVONMV-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB CCc1cc2oc(=O)cc(COC(=O)c3ccc(OC)c(S(=O)(=O)NC)c3)c2cc1Cl 32738759 LVFDSEZTHRBNPS-UHFFFAOYSA-N 465.911 3.283 0 40 JGAB COc1ccc(CCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1Br 32764443 LHYMGXATZADISK-HNNXBMFYSA-N 456.358 3.199 0 40 JGAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 33469808 OHWYVHSFWNCHHC-UHFFFAOYSA-N 471.623 3.334 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)C1 40149420 YIKKBSSGAVQTIN-LSDHHAIUSA-N 457.497 3.228 0 40 JGAB CC(C)N(C[C@H]1CCCN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1)C(=O)OC(C)(C)C 40152864 NDQNOHVILKNAHH-IBGZPJMESA-N 496.674 3.233 0 40 JGAB Cc1ccc(/C=C2/SC(=O)N(CCN3CN(CCO)c4nc5ccccc5n4C3)C2=O)cc1 53517355 SJYZEELPOZJYSL-KGENOOAVSA-N 463.563 3.111 0 40 JGAB CCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2ccsc2c1=O 57425134 CVNHCZUXFOUACK-UHFFFAOYSA-N 458.609 3.318 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3C)Oc3ccccc32)cc1 64986279 QDOOEQATDNZBFF-HSZRJFAPSA-N 452.532 3.276 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67197282 RQEMXIGJTDXRAX-UHFFFAOYSA-N 468.311 3.276 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 95482732 VLGJOAPBJSCFFS-BURNTYAHSA-N 452.894 3.100 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccccc4Br)no3)C2=O)cc1 97931224 SAQQJLWZBXWJDV-MSOLQXFVSA-N 497.309 3.391 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c12)OC(C)(C)CC3 208180322 IBENKYZBPCCSEN-ZWKOTPCHSA-N 490.556 3.391 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)s2)cc1 222828471 GAWHBDSVAYMSBB-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(OC)cc(OC)c1 223068891 USFNYKHPZWAGMM-OAHLLOKOSA-N 479.371 3.399 0 40 JGAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 223105951 TWCVJJFBOYAKGO-FQEVSTJZSA-N 473.639 3.136 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223165759 AIKNMUVKIUJWLU-OAQYLSRUSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223165839 LTEZXTBTXNXXOX-NRFANRHFSA-N 480.030 3.276 0 40 JGAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223196703 WFKVIUOMJFSTOR-DNQXCXABSA-N 491.617 3.265 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223496445 DXHJGFSMSNKYFZ-JOCHJYFZSA-N 494.057 3.482 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223610546 QRGRDVLQXYNHCM-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223697349 IJDDBDGAVVTSMN-GOSISDBHSA-N 480.030 3.276 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCCCC1 224031988 FNEAVWZOGQJOKM-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB Cc1cc(C)cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224403676 XRQSRGBRJZNRDX-FQEVSTJZSA-N 460.596 3.441 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224841011 XOGXDZLNYSXZAR-YSZBQJHXSA-N 483.584 3.333 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224984985 QIFUTIMFWFVRHP-WOJBJXKFSA-N 459.612 3.093 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)sc2c1CCCC2 225301650 HEMQWTMCCSIYGX-UHFFFAOYSA-N 468.572 3.343 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC 225768207 DVYUBVVPZDLJRE-NKFKGCMQSA-N 490.560 3.458 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1 257328514 XFYLPISSTAMLCV-IZZNHLLZSA-N 472.589 3.024 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1)NCc1ccccc1 408615397 PWJBZXNIDNMWOG-IBGZPJMESA-N 463.559 3.113 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408643222 QNSIQSPYYGNYKI-HJNYFJLDSA-N 458.514 3.405 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C(=O)N1CCOCC1 408693534 YYFLYWJKZBLBLZ-UHFFFAOYSA-N 485.027 3.033 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC(=O)O 409151546 CESKASDZLQOTLR-YBFXNURJSA-N 486.502 3.232 0 40 JGAB C[C@@H](CNC(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)N(C)c1ccccc1 501473967 DKFPIIMUTFSULF-NRFANRHFSA-N 487.608 3.014 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)NCCN4c5ccccc5C[C@H]4C)CC3)cc2NC1=O 589771535 DDTIVYRGLZXAHN-MSOLQXFVSA-N 476.577 3.462 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccc(Cl)cc1)C2 1549166544 GDNFHTWGNWFPSN-QFIPXVFZSA-N 481.980 3.041 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1cnc3ccccn13)C2 1549174384 AZIDYBNKORHDJE-DEOSSOPVSA-N 457.578 3.159 0 40 JGAB COc1ccc(CN2C[C@@]3(CCN(C(=O)C4CC(F)(F)C4)C3)Oc3ccccc3S2(=O)=O)cc1 1565546587 HNNIFQKWCSUHPJ-QHCPKHFHSA-N 492.544 3.295 0 40 JGAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc2c(c1)OCO2 2688315 MUSPFEKRQGSMAB-UHFFFAOYSA-N 484.464 3.371 0 40 JGAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CSc1nncn1C 3339630 UYHSLJMABPSZRO-UHFFFAOYSA-N 462.553 3.468 0 40 JGAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)N1c2ccccc2Sc2ccccc21 3451406 OHAFWXXAMBBQJS-UHFFFAOYSA-N 493.566 3.488 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6074548 FIWBNSDEBWVKCN-GOSISDBHSA-N 469.542 3.266 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1cccc2ccc(OC)cc12 8986392 PAEKVGTVXHJGKB-YMSBRDKKSA-N 485.565 3.355 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccccc2F)c1 9126591 ALBMUELERHFBCG-UHFFFAOYSA-N 463.579 3.252 0 40 JGAB COc1cc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3Cl)s2)cc(OC)c1OC 9305656 MIZUEVFKAZHEFH-UHFFFAOYSA-N 483.955 3.444 0 40 JGAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 9306212 MWOUSDJVZRFCTM-OAQYLSRUSA-N 491.573 3.171 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)cc2)CC1 9379152 WWFUHABJUAHJJY-MUUNZHRXSA-N 485.588 3.387 0 40 JGAB C[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCN(c2ccccc2)CC1 9509508 RXLPKUCJYMOTBD-CQSZACIVSA-N 475.920 3.374 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9534989 CRZLSNPVIDERLK-NRFANRHFSA-N 484.597 3.404 0 40 JGAB Cc1sc2ncn(CC(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)c(=O)c2c1C 9591246 YGGPPTYZPSJTSM-UHFFFAOYSA-N 490.541 3.372 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2ccccc2OC)NC(=O)N[C@H]1c1ccc(Cl)cc1 9591566 BMTUQNYZCWHAQQ-NRFANRHFSA-N 458.898 3.306 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(OC[C@@H]2CCCO2)cc1 9716602 DZXXSSRBANRLBS-IBGZPJMESA-N 454.508 3.088 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 9766549 DVQVXXQBEKVDAT-FQEVSTJZSA-N 474.897 3.385 0 40 JGAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CCNC(=S)NC[C@@H]1CCCO1 9824277 WUKMEPFKYYALDT-QTNMRXCUSA-N 470.414 3.129 0 40 JGAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849282 KRNJYFMWISFXSD-UHFFFAOYSA-N 471.418 3.331 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 11726481 JEBFYQDQRIHHNB-UHFFFAOYSA-N 455.580 3.148 0 40 JGAB CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCC(=O)CC(=O)OC)nc2c1 12415187 MTHUFQRPRPWIMM-UHFFFAOYSA-N 481.574 3.367 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(C(=O)Nc2ccccc2)CC1 12548581 KIQFWSSLPJNQMQ-UHFFFAOYSA-N 480.550 3.160 0 40 JGAB O=C(NCCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12785830 ODVXKKZAAJUSIM-UHFFFAOYSA-N 450.944 3.216 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)N(C)Cc1c(F)cccc1Cl 12810450 DUUIIMVHXGDMCT-UHFFFAOYSA-N 470.954 3.075 0 40 JGAB COc1ccc(OC)c2c1CN(c1nc(CN3CCOCC3)nc3sc(C)c(C)c13)C[C@H]2O 12815512 QKOBHFCRUOECKQ-QGZVFWFLSA-N 470.595 3.211 0 40 JGAB O=C(C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1)N1CCCCCC1 12860413 XCNZYDXGJDPTHV-UHFFFAOYSA-N 497.608 3.007 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCCOC(C)C 12888308 QWIJMNQOWODVLQ-ROKPMTFOSA-N 475.655 3.497 0 40 JGAB biogenic CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCCOC(C)C 12888609 UNOKGHFJIOYDTD-MKSPYTNGSA-N 475.655 3.497 0 40 JGAB biogenic COc1cc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OC(F)F 12905492 LFNJBAYIDPMEIS-UHFFFAOYSA-N 468.522 3.444 0 40 JGAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=S)n2C)cc1 13073593 QSTVCFLHJVNLCV-UHFFFAOYSA-N 461.588 3.030 0 40 JGAB COc1cccc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)c1 13624869 GXPFFHPYEVQDBZ-JTSKRJEESA-N 491.585 3.015 0 40 JGAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCCc2ccccc21 13845044 NFHWKAHFHYLRHC-UHFFFAOYSA-N 453.543 3.439 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)N2CCCC2)cc1 14116609 XAJXMAGNXUTLQI-XMMPIXPASA-N 471.623 3.355 0 40 JGAB Cc1nc2ccccc2c(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14229147 DHTIPXWGMFDGDB-GOSISDBHSA-N 497.573 3.057 0 40 JGAB O=C1[C@H](c2ccc(F)cc2)N(c2ccc3c(c2)OCCO3)C(=O)CN1c1ccc2c(c1)OCCO2 15413491 IZHUXIUPNUYGCY-VWLOTQADSA-N 476.460 3.489 0 40 JGAB NC(=O)CCN(C(=O)COC(=O)c1cccnc1Sc1ccccc1)c1ccc(F)cc1 16816930 SJLIYGCCYIIOAX-UHFFFAOYSA-N 453.495 3.437 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(Cl)c1)NCc1ccc(F)cc1 17149992 UTHODYLGKTZRPU-UHFFFAOYSA-N 462.934 3.215 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20020821 NYWFPZZQMJUMSP-INIZCTEOSA-N 450.557 3.038 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20098349 WFAXRFRSLDIYJU-OAQYLSRUSA-N 492.477 3.306 0 40 JGAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20457041 FEXUPAXAYCLRQQ-FQEVSTJZSA-N 462.568 3.129 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1C[C@H]1COc2ccccc2O1 21135570 KSNXKOZUMKPWME-IBGZPJMESA-N 464.518 3.389 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)OCc2cc(=O)n3cc(C)ccc3n2)[C@@H]1c1ccc(OC)cc1 22218087 FGKXIUAWXVTXFC-BWKNWUBXSA-N 463.534 3.445 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(CN2CCOCC2)cs1)c1cccs1 22701917 MMGBEXDJXGQHIK-HXUWFJFHSA-N 495.630 3.498 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)c(C)c1 22822171 XWCNHDAZFROUBT-UHFFFAOYSA-N 479.046 3.125 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 23955987 JUGWWHMNGVCMID-UHFFFAOYSA-N 471.623 3.014 0 40 JGAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1cnc2ccc(Br)cc2c1=O 24946064 STEWUXRVSMTVOT-UHFFFAOYSA-N 496.365 3.223 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccn1 25406150 OGYOKTMMTWWPKJ-STQMWFEESA-N 458.403 3.184 0 40 JGAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 29191488 POMFBQXCEWWRRP-HNNXBMFYSA-N 450.461 3.411 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)ccc21 32739211 FKHFDYFMHATYTO-QGZVFWFLSA-N 457.577 3.444 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN(Cc2ccc(F)cc2)C2CC2)CC1 35355108 IFSAQAVCCMJKCC-UHFFFAOYSA-N 452.574 3.190 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1)c1ccccc1 36750578 QLVWZXRSTHJUHP-UIOOFZCWSA-N 457.574 3.045 0 40 JGAB O=C(COC(=O)c1ccc(OCC(=O)NC2CCCC2)c(Br)c1)NC1CCCC1 40158823 YCOLXPQASPQIOR-UHFFFAOYSA-N 467.360 3.102 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 44904495 MYUPMGFFTVYINJ-VWLOTQADSA-N 488.569 3.286 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1C 56896442 IRMSCTGMMJQDCO-XMMPIXPASA-N 484.597 3.380 0 40 JGAB COC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1 62588317 QFOZBXCBRXGGKN-UHFFFAOYSA-N 488.606 3.465 0 40 JGAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O 62733094 IJJHGQUBOSCSLP-LYZGTLIUSA-N 489.620 3.448 0 40 JGAB CC(C)CN(CC(C)C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337683 SAJVRTJIELKNIN-UHFFFAOYSA-N 496.077 3.339 0 40 JGAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cc(Br)ccc1Sc1nnnn1C 69978828 KLHYIKSYBKQGGA-HWPZZCPQSA-N 462.329 3.291 0 40 JGAB COc1cccc(N2C[C@H](C(=O)N3CCc4nc(NC(=O)c5cccs5)sc4C3)CC2=O)c1 70638626 CORCRBYTUWHKDX-CQSZACIVSA-N 482.587 3.403 0 40 JGAB Cc1cc(NC(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 95350292 RUZQXBWJKIHABY-LAUBAEHRSA-N 459.616 3.105 0 40 JGAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2cc(C)on2)cc2c1OCO2 96114456 OIGPKIOEIHSMCT-AVRDEDQJSA-N 462.414 3.358 0 40 JGAB biogenic CCC[C@@H]1[C@@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C(=O)[C@H]2ON1c1ccccc1 101075307 BZRJBFDWPMQDDN-NJAFHUGGSA-N 486.546 3.498 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(Br)cc1 101416144 BANGOKDXARERGX-CVEARBPZSA-N 462.691 3.034 0 40 JGAB CC(=O)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 222398047 WUZSCEDHOLDQTQ-XNDBBLGPSA-N 455.510 3.459 0 40 JGAB COc1cccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c1 222595103 JMFRDPZGDWVFNY-UHFFFAOYSA-N 452.960 3.421 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 222971099 OXUDPEBDFNELCW-FQEVSTJZSA-N 473.639 3.349 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1CCCN1CCOCC1 223176356 HWTZIDJNKQYBPY-BJKOFHAPSA-N 462.623 3.021 0 40 JGAB CN(c1ccc(OCC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1)S(C)(=O)=O 223525758 DJUDLOKYONFKAO-UHFFFAOYSA-N 472.538 3.496 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccccc3Cl)s2)cc1 223681626 NGUHSXBDVHNTEV-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224528552 SFGWKFWSIMYDRZ-QFIPXVFZSA-N 473.639 3.341 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224716385 PHAQPEWNSIVBPW-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C 225042055 QSROZJUZNNJCCW-UHFFFAOYSA-N 475.592 3.282 0 40 JGAB Cc1nc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)co1 257206239 BCNQGSORYGEGDI-QHCPKHFHSA-N 461.946 3.187 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccccc2Cl)cc1 408619287 HBZJRKPPTNARQU-UHFFFAOYSA-N 460.987 3.242 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Br 408660976 NXSFSSCPCKIIIT-BLMTYFJBSA-N 491.382 3.295 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408667824 TUXISFLXEVRNKQ-MSQQIKOBSA-N 472.541 3.204 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408667939 UGCRQHIQPSBBJO-PCNTZYQVSA-N 460.486 3.192 0 40 JGAB N=C1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(I)cc3)cc2)S1 408757363 YYXJFDMKYGTRFA-DHDCSXOGSA-N 479.299 3.447 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 409027998 XPHUAHWALMWVND-UHFFFAOYSA-N 459.568 3.162 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1ccnc1 585281875 RSAMLTQSAVZRDY-SANMLTNESA-N 485.556 3.061 0 40 JGAB O=C(c1ccc2ccccc2n1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555031 ZLLZBCFKFNXCOW-HHHXNRCGSA-N 459.546 3.368 0 40 JGAB CN1CCCCCCCCO[C@@H]2CN(C(=O)CCc3ccnn3C)C[C@H]2Oc2ccccc2C1=O 643582322 SEZIJXSVNAEQQR-JWQCQUIFSA-N 482.625 3.454 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NC1CCCCC1)OCCO3 891307 MNPPLTLJOFWCID-IBGZPJMESA-N 457.596 3.488 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 1362889 HGKYYYHMMMPIEO-UHFFFAOYSA-N 498.070 3.334 0 40 JGAB COc1cccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1 1376271 PTLJOPNTNRRIOZ-DEOSSOPVSA-N 459.506 3.082 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 2646900 DISQTNOHCGWIBI-UHFFFAOYSA-N 496.633 3.152 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 2693838 ZPLMBBWAUKYFCT-UXHICEINSA-N 459.593 3.107 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCN(c2ccccc2)CC1 2719666 HYEHIHFSWYPZQZ-UHFFFAOYSA-N 464.616 3.322 0 40 JGAB COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@H]2CO)ccc1O 3022616 GCUMQFLUDKFIJH-QXWFJRNPSA-N 466.442 3.392 0 40 JGAB biogenic COc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1OC 4057119 HVPOSJYEMPLROF-UHFFFAOYSA-N 490.589 3.249 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)NCCCn2ccnc2)C(C)C)cc1 8694340 JCNNNVVVJGOKPK-QHCPKHFHSA-N 477.565 3.105 0 40 JGAB biogenic CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21 8773141 RQYOEWWRCWWPMN-UHFFFAOYSA-N 499.681 3.276 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094898 GELWVBDENRQJDA-FQEVSTJZSA-N 472.950 3.275 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)CC1=O 9128155 JXNCQIKBFDDUGX-NEPJUHHUSA-N 452.294 3.320 0 40 JGAB CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1 9142242 JQFBDRTZQHPJFE-UHFFFAOYSA-N 452.565 3.364 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(Cl)c3)n2C)n1 9262384 RSOYFDWFSQNFFI-UHFFFAOYSA-N 450.977 3.454 0 40 JGAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 9337952 KSQZEYFRLILYND-CYBMUJFWSA-N 451.533 3.129 0 40 JGAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9389540 CPZRSRWGJHJUHB-LICLKQGHSA-N 469.563 3.020 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9390497 LIUOUHFHQOFTFY-JOCHJYFZSA-N 479.606 3.387 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 9463883 JKMRTVKXLVBTCL-XMMPIXPASA-N 493.585 3.420 0 40 JGAB O=C(CCNS(=O)(=O)c1cccs1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 9468544 OQBDEQWPRBZDNJ-IBGZPJMESA-N 454.577 3.393 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(-n2ccnc2)cc1 9468606 WCKXOCLWJKSGLC-MRXNPFEDSA-N 474.533 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1ccccc1C(C)=O 9562031 RAZSXNBDNAFZMK-UHFFFAOYSA-N 488.562 3.258 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1 9578304 YGFKCNCRMDOOFS-UHFFFAOYSA-N 460.563 3.444 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1 9747661 FSYOMRWXGRUEOV-SFHVURJKSA-N 467.950 3.167 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1C 9750036 VMBGPRJPPYXGOT-NRFANRHFSA-N 475.586 3.439 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9866946 DIHGYMUEBGDMID-UHFFFAOYSA-N 482.389 3.491 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)C2=O 9952147 IIYZLTSBMKOSCI-UHFFFAOYSA-N 462.550 3.446 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(S(C)(=O)=O)cc1 10967803 OKRKEZKRGJEAAE-CQSZACIVSA-N 471.000 3.019 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1 11245130 YRZRENVHFSSZHP-KRWDZBQOSA-N 451.523 3.376 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1c(F)cccc1Cl 11665974 KHRIGRKNSVZELN-UHFFFAOYSA-N 479.947 3.375 0 40 JGAB O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 12490786 WZCQVXKLDXSABC-HXUWFJFHSA-N 488.573 3.369 0 40 JGAB CC(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N(C)C 12562523 VYPJDEOFRHKBAG-HSZRJFAPSA-N 493.073 3.167 0 40 JGAB O=C(CCN1C(=O)CSc2ccccc21)N1CCN(Cc2nc3ccccc3s2)CC1 12569344 YNKNECJMCGQRAZ-UHFFFAOYSA-N 452.605 3.470 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 12783273 XGMNDUNUKWUTOL-LJQANCHMSA-N 472.592 3.287 0 40 JGAB Cc1cc(=O)c(C(=O)Nn2c(C)nc3sccc3c2=O)nn1-c1ccccc1C(F)(F)F 12814074 DUEOFQLWSPXQNP-UHFFFAOYSA-N 461.425 3.023 0 40 JGAB CCN(CC)[C@H](CNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccccc1Cl 12856642 CGYLVCMXDWIPBH-HXUWFJFHSA-N 482.986 3.275 0 40 JGAB CC(C)CN(Cn1nc(-c2ccccc2Br)[nH]c1=S)[C@@H]1CCS(=O)(=O)C1 12924268 VXSIARQXORLFIK-CYBMUJFWSA-N 459.435 3.473 0 40 JGAB COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccc(-n3nc(C)c(C)c3C)nn2)CC1 13009403 TULVNLCOKLVQFL-UHFFFAOYSA-N 498.653 3.405 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13016628 OTCCCIOLARWBMK-FXAWDEMLSA-N 465.616 3.241 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13150780 DEUZIIAHZGMNLS-HSZRJFAPSA-N 479.562 3.039 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc(O)cc2=O)cc1 13635532 FZHLDFJQEGQLIM-UHFFFAOYSA-N 462.325 3.440 0 40 JGAB Cc1oc2cc(OCC(=O)N[C@H]3C=CS(=O)(=O)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 13729738 LQYBLMHCGJLMLM-INIZCTEOSA-N 459.907 3.228 0 40 JGAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1Cc1ccco1 14022715 CLOOFQSIFVRFRM-UHFFFAOYSA-N 458.536 3.029 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 15191682 BNJBBOWGGYPXGL-UHFFFAOYSA-N 457.531 3.450 0 40 JGAB COc1cccc(CNCCNC(=O)c2nonc2N)c1OCc1ccc(Cl)cc1Cl 16228240 NJOUSDWBZOJFNP-UHFFFAOYSA-N 466.325 3.066 0 40 JGAB CCOC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)CC1 16478485 QDBQAIJBWOIVLZ-IBGZPJMESA-N 486.594 3.217 0 40 JGAB CCOC(=O)[C@@]1(CC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19500792 CEHDLBQCOWSSTJ-UKDJSQQHSA-N 452.482 3.190 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007204 NQVOXUQKVUUEEB-OAQYLSRUSA-N 482.558 3.319 0 40 JGAB CC[C@@H](c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22797244 KOQUJXWWSOTAJA-QHCPKHFHSA-N 481.645 3.254 0 40 JGAB COc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24147989 QMMOECYWDSGKOM-JOCHJYFZSA-N 452.482 3.208 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610780 XGXXHODBQFGWEA-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB C[C@H]1CN(C(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C[C@H](C)O1 24748198 WJUACVJEZUCKFB-GJZGRUSLSA-N 479.986 3.092 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(Cn4ccnc4)c3)c2c1 25178767 RWMKGNDYAILZBL-UHFFFAOYSA-N 479.562 3.056 0 40 JGAB CCCCn1nc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O 32736786 AUFPMDJMCSBWMV-UHFFFAOYSA-N 482.606 3.301 0 40 JGAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cc(C)ccc4OC)nc3s2)cc1 32996113 JIQDHWKQINDAQK-UHFFFAOYSA-N 451.508 3.465 0 40 JGAB CN1CCc2nc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2C1 32997975 FSTJAZKDOGOIDF-UHFFFAOYSA-N 462.641 3.267 0 40 JGAB Cc1ccc(C(=O)N[C@@H](c2nnc(-c3cc(-c4ccc(C)cc4O)n[nH]3)o2)P(=O)(O)O)cc1 41154260 JYDVGPMRSVIVOR-OAQYLSRUSA-N 469.394 3.055 0 40 JGAB CC[C@@H](C(=O)N1CCN(C(=O)Oc2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 48235529 VNKWPQVONQIQET-IBGZPJMESA-N 454.918 3.288 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)cc1 67694892 BCWIEIFPGHFQLU-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)c(OC)c1 72193833 OMTSXGSEPNNRPJ-SANMLTNESA-N 461.470 3.440 0 40 JGAB Cc1cc(Cl)ccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329682 JTFMCTHXLQPAJL-UHFFFAOYSA-N 467.869 3.392 0 40 JGAB COc1cn(CC(=O)NC2CCCCCC2)c(CN2CCO[C@@H](c3ccccc3)C2)cc1=O 96117216 KWBQYFVYBCWHEP-XMMPIXPASA-N 453.583 3.269 0 40 JGAB CS(=O)(=O)N1c2ccccc2[C@@H]2N(c3ccccc3)[C@@H]1c1ccccc1N2S(C)(=O)=O 100210985 UJSJOMYELPGHQI-SZPZYZBQSA-N 455.561 3.450 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223107122 NMCPGSFYAOHOPV-GOSISDBHSA-N 494.057 3.481 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1 223329016 MOJZJQLJPLPMHH-HNNXBMFYSA-N 471.957 3.430 0 40 JGAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1Cl 224165784 PWFUPDAVACAIFX-GOSISDBHSA-N 459.351 3.024 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224289907 DEJPHJZSBNXTBA-IBGZPJMESA-N 496.029 3.058 0 40 JGAB CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 224610055 VJUYWAYHCRAQNK-SECBINFHSA-N 454.521 3.462 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)CC1 225255926 MQVBNLAUBYMPEY-INIZCTEOSA-N 464.971 3.330 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-n1cnnc1 225499455 OCANMZOSNHGFSV-PKTZIBPZSA-N 472.578 3.014 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 225506894 PMHRNRFQJLXSKK-HXUWFJFHSA-N 461.584 3.407 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225651162 KFRVBYDYEGDOQX-HTAPYJJXSA-N 495.592 3.453 0 40 JGAB Cc1ccnn1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257228995 FWDDSFLHHUAOCZ-VWLOTQADSA-N 489.016 3.172 0 40 JGAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCN3C(=O)CCNC3=O)[C@H]1CCCCC(=O)N2 257234212 GSOZTGNUDOHGQG-BSRJHKFKSA-N 494.514 3.128 0 40 JGAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccncc2)c1 257265036 LXAIKJSXELPICR-VWLOTQADSA-N 457.578 3.075 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1cc(Cl)c(Cl)cc1Cl 260888494 AZVUTLIVXKBFCD-NSHDSACASA-N 479.769 3.369 0 40 JGAB Cn1c(SCC(=O)Nc2ccc3nc(O)[nH]c3c2)nnc1-c1cc(Br)ccc1O 408543592 PAPMGVGIUBHCSB-UHFFFAOYSA-N 475.328 3.263 0 40 JGAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)c(OC)cc1Cl 408596951 VFYBHDPCYBSERJ-CQSZACIVSA-N 498.985 3.414 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cccc(OC)c21 408607795 OJACBMOSNHJNBP-UHFFFAOYSA-N 479.320 3.042 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1cccc(Cl)c1 408615553 QOGJNXXFEVKBMT-IIBYNOLFSA-N 471.941 3.006 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c(OC)c1 408657955 KGSGOUBFJFACMM-AWEZNQCLSA-N 491.338 3.310 0 40 JGAB Cc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408674527 ZYSKEFQHLLCJSP-MAWNLIQYSA-N 456.498 3.265 0 40 JGAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 408693109 HPUXMIGZHFGDRQ-UHFFFAOYSA-N 459.568 3.262 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 408701423 XSJKZCCARSQFEA-UHFFFAOYSA-N 479.986 3.142 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 408703344 FIPKJPVFARFUAH-UHFFFAOYSA-N 465.575 3.486 0 40 JGAB Cc1cccc(CSCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1 408704415 NCOAMULKOLTVNN-UHFFFAOYSA-N 464.609 3.320 0 40 JGAB O=C1CN(C(=O)c2cccc(NC(=O)C[C@@H](c3ccc(Cl)cc3)n3cccc3)c2)CCN1 524733354 KHLXEWOLKPDTRM-NRFANRHFSA-N 450.926 3.332 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)ccc1OCCCn1ccnc1 585286689 HSBVUZFZSKGDBY-NSOVKSMOSA-N 495.620 3.354 0 40 JGAB C[C@@]1(c2cccc(CNC(=O)N3CCc4[nH]c5ccc(Br)cc5c4C3)c2)NC(=O)NC1=O 1118516924 OSINWBNYDOLSRO-QHCPKHFHSA-N 496.365 3.253 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1 3391805 HOSFZEJMABJAJR-UHFFFAOYSA-N 466.943 3.369 0 40 JGAB COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 4121854 KPKMDWWUXJYGNK-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB C[C@@H]1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)[C@]1(/C=C/c1ccccc1)C(=O)NC1CCCC1 8685810 WDLQCKPKDLLNOC-AUIJWFLFSA-N 481.618 3.431 0 40 JGAB COC(=O)C1CCN(C(=O)CC2(CNS(=O)(=O)c3ccc(C)cc3)CCCCC2)CC1 8992217 DXWPRPPMIKJOQU-UHFFFAOYSA-N 450.601 3.026 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccccn1)CC2 9344344 MXFRKWXWDUJSRX-AREMUKBSSA-N 474.561 3.462 0 40 JGAB biogenic O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9377445 GTYAEWMOEUCMAA-SFHVURJKSA-N 473.533 3.434 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9439688 QMMJULHMDVZHAC-VWLOTQADSA-N 498.605 3.046 0 40 JGAB CCN(c1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)cc1)S(C)(=O)=O 9460386 INOAVCGFVIXDCT-UHFFFAOYSA-N 457.581 3.436 0 40 JGAB CC(C)N(C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)C(C)C 9540566 GIQDMKSFDSKBMR-UHFFFAOYSA-N 451.571 3.169 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(Cl)c4)nn23)cc1 9578590 HGZKAPYNLKCFBK-UHFFFAOYSA-N 496.980 3.490 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9647090 AZODPPGHOWEJFB-MRXNPFEDSA-N 474.608 3.196 0 40 JGAB Cc1nc2ccc(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4n3C)cc2s1 9670087 LTZKLFKJDZETQZ-UHFFFAOYSA-N 499.618 3.084 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1 9747768 WBWMTZPAQBFPLF-IBGZPJMESA-N 470.035 3.229 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5Cl)CC4)ncnc32)cc1 9851364 TYRNFTGWMGLDDG-UHFFFAOYSA-N 463.929 3.225 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccccc2)cc1 9973987 WTQUNRQYDMZSPM-DHIUTWEWSA-N 475.497 3.455 0 40 JGAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)NC1CCCCC1 10041385 RWVLIRPPDYQQMM-ACCUITESSA-N 487.626 3.186 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCc2sccc2[C@@H]1c1cccs1 10218039 XGVJJKNOVKARAB-HSZRJFAPSA-N 463.584 3.356 0 40 JGAB COc1cccc(-c2nnc(O)c3c2[C@@H](c2cccc(Br)c2)n2nnnc2N3)c1 10297064 KRAZYENEIRSIIA-QGZVFWFLSA-N 452.272 3.302 0 40 JGAB COc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 10994782 QYTAEDZAMMVEHV-UHFFFAOYSA-N 454.548 3.442 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 11714478 ZMCXLWSDUDTWFV-JDZKTDJGSA-N 487.578 3.259 0 40 JGAB C[C@@H]1CCc2c(sc3nc(COC(=O)CNC(=O)c4cccc(Br)c4)[nH]c(=O)c23)C1 12530247 ASHQHAIFDVGPMR-LLVKDONJSA-N 490.379 3.345 0 40 JGAB O=C(Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O)NC1CCCC1 12614013 IVUIRQDGXNZHQF-UHFFFAOYSA-N 458.609 3.078 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)CC1 12768559 HPMGOZGSDJCYRB-UHFFFAOYSA-N 463.559 3.499 0 40 JGAB CC(C)n1ncc2cc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)cnc21 12782020 UBHMBYSXPNCMSD-HOTGVXAUSA-N 457.556 3.062 0 40 JGAB CN(C)C1(CNC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)CCCCCC1 12869420 DCILBAHNWQZPCN-UHFFFAOYSA-N 487.622 3.278 0 40 JGAB CCOC(=O)c1oc2ccccc2c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 12930934 UXRKWDYWAAUGDB-UHFFFAOYSA-N 471.462 3.109 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 13042531 GYESKOVZNQBICU-HNNXBMFYSA-N 479.986 3.371 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 13057225 AAVNOOGERZGOOO-UHFFFAOYSA-N 455.624 3.418 0 40 JGAB CCOc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc(OCC)c1OCC 13140160 JGLCHXVFTKXWEE-UHFFFAOYSA-N 492.594 3.464 0 40 JGAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13164716 XJWULRYDZHZFID-UHFFFAOYSA-N 479.587 3.041 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1)NCCc1ccccc1 13501593 QWODTURVQQVTJS-UHFFFAOYSA-N 454.527 3.393 0 40 JGAB CCCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1 13757350 HPFIYVAKXFDLJZ-ODLFYWEKSA-N 453.520 3.180 0 40 JGAB CCOC(=O)[C@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1ccccc1)C(F)(F)F 13764929 FITVIAMYOUOOGJ-NRFANRHFSA-N 454.445 3.088 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 15970253 NVNOPLSRTSMGCB-WYRHQLMOSA-N 483.650 3.464 0 40 JGAB biogenic Cc1cc(N2CCOCC2)nc(SC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1 16283670 VAVPAQVIUVVGAJ-UHFFFAOYSA-N 476.558 3.470 0 40 JGAB Cc1cc(Br)ccc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12 16837844 WTTFMYDQYZSJHK-UHFFFAOYSA-N 467.323 3.400 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 17116095 PDSNCEIUMFWXEJ-KRWDZBQOSA-N 480.428 3.486 0 40 JGAB CCOc1ccc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4cc(OC)cc(OC)c4)nn32)cc1OC 17315391 BPMOFOIGJPKQRF-OAQYLSRUSA-N 465.510 3.144 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20019366 KSWDBEOLGIQCDF-SFHVURJKSA-N 454.548 3.430 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1cccc(F)c1 22785235 XKFJNDBFNCQOHU-VWLOTQADSA-N 484.572 3.488 0 40 JGAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CCOc2ccc(Cl)cc2)CC1 22791698 RTZMUXYQYXLPPO-OAHLLOKOSA-N 477.030 3.013 0 40 JGAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(C3CCCCC3)CC2)cc1OC 22929591 ZFULOIOCBOXYPL-DEOSSOPVSA-N 466.586 3.371 0 40 JGAB COc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1OCc1ccncc1 23111414 FHZFVBHZOOCKIR-UHFFFAOYSA-N 481.574 3.252 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccco3)cc2)c1 23148377 CZZRJCQNSAAGKF-UHFFFAOYSA-N 455.897 3.357 0 40 JGAB Cc1ccccc1CN1CCN(Cn2nc(N3CCOCC3)n(Cc3ccccc3)c2=S)CC1 23257481 AZZJMVFWPRJGKT-UHFFFAOYSA-N 478.666 3.383 0 40 JGAB COc1ccc(C)cc1NC(=O)[C@H](Sc1nnc(C2CC2)n1CC(N)=O)c1ccccc1 23350744 PPYQCLYUTZRUGO-HXUWFJFHSA-N 451.552 3.430 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Nc3cc(C(C)(C)C)nn3[C@@H]3CCS(=O)(=O)C3)CC2=O)c1C 23360997 YZDFFUQQOTZZRJ-QZTJIDSGSA-N 472.611 3.149 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)cc1 23658259 HCNBOCKKMLGBFU-UHFFFAOYSA-N 468.531 3.244 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1S(=O)(=O)N1CCCC1 23786558 NTWCBUTWSUPDLQ-UHFFFAOYSA-N 488.610 3.330 0 40 JGAB O=c1c(Cl)c(NCc2ccccc2CN2CCOCC2)cnn1-c1nc2ccccc2[nH]1 23907635 QREWVHZKSOPCNG-UHFFFAOYSA-N 450.930 3.207 0 40 JGAB Cc1cccc(OCCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)c1 24488901 SBILFWDWSNSJHN-LJQANCHMSA-N 466.987 3.305 0 40 JGAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccccc21 26112852 LABLNPWQWHRBEN-JOCHJYFZSA-N 471.579 3.259 0 40 JGAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N=2 26687594 MFLJBSZQMGZSDH-CNSVBDKNSA-N 468.962 3.460 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 32721787 ZAZIKUMTEAAROE-CYBMUJFWSA-N 457.499 3.333 0 40 JGAB Cc1cc(NC(=O)CCN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)no1 32892951 JCIJSFXDHGPOJM-UHFFFAOYSA-N 464.448 3.198 0 40 JGAB CCc1ccc(OCC(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)cc1 35429459 VSFOIWAILTWLPP-UHFFFAOYSA-N 457.537 3.320 0 40 JGAB O=C(CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O)NCc1cccc(Br)c1 41253858 GIYDCGTXYVWCDO-UHFFFAOYSA-N 456.296 3.108 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1Cl 57486556 QJAUAXJKCASRHB-UHFFFAOYSA-N 457.849 3.031 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1OC 57494504 FHXUGXHIVJXUJV-UHFFFAOYSA-N 469.494 3.317 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641611 ZNXYVBJHKZOWCM-HSZRJFAPSA-N 461.570 3.326 0 40 JGAB COc1cc(OC)c2c(C)c(CC(=O)NCCn3ccc4c(OC)cccc43)c(=O)oc2c1 62001742 KKIHBZBQZQKEHY-UHFFFAOYSA-N 450.491 3.441 0 40 JGAB biogenic O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)NCCCc1ccccc1 67219287 OZLSUMRGWIRZTR-UHFFFAOYSA-N 472.480 3.101 0 40 JGAB CCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2cc(C)[nH]c2c1=O 67238301 YJNCRGDTWOOEFK-UHFFFAOYSA-N 458.584 3.301 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cn(-c3ccc(-c4nc(C5CC5)no4)cn3)cn2)CC1 71768210 ZLEURFVMPKLCTE-UHFFFAOYSA-N 471.521 3.166 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 104663405 DXKIASZCFDEKKA-JKSUJKDBSA-N 486.546 3.009 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222515115 ISDLSFFIMJMXDS-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 222702133 KAVVWCSJNZCPIJ-UHFFFAOYSA-N 473.938 3.186 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222914815 JHESRPACLKAHKR-IBGZPJMESA-N 494.057 3.400 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222974896 MAYWUFJCFFVBQS-GOSISDBHSA-N 477.602 3.269 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1cccnc1 223128985 GVPUHILFDSCPRI-JWQCQUIFSA-N 476.650 3.248 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223730743 QNENEEJEIQAGEV-FQEVSTJZSA-N 485.650 3.491 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 223990683 NWQJXFUHKKSLFH-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl 224192687 FPFZQVQJWSKUML-INIZCTEOSA-N 454.951 3.383 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224494366 NKHJIWNNDPTSLS-LJQANCHMSA-N 494.057 3.338 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)ccc21 225041660 AHTKLYQZXDTNFJ-UHFFFAOYSA-N 451.957 3.290 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225277207 SGDZWHPFKLNVCU-NRFANRHFSA-N 498.020 3.433 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225530532 QAOWBVWNPPOTFB-RUZDIDTESA-N 493.629 3.147 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c2)cs1 226090526 CJENJVNZMBSWFY-UHFFFAOYSA-N 458.565 3.435 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(N)=O)C2)c1 257274425 NLANIPQFYKVINW-QFIPXVFZSA-N 466.987 3.382 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260730637 KCNLQVYZFXNUBV-GOSISDBHSA-N 480.030 3.356 0 40 JGAB C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)OCCO2 260828935 FXTMXGUMXGQYBL-IVZQSRNASA-N 474.579 3.160 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1OC 408583325 HMGILYYCFKDKEL-ICSRJNTNSA-N 460.596 3.242 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(Cl)c1 408591542 JMZSKYDHLSIPPE-RMKNXTFCSA-N 492.041 3.265 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccco4)cc3)ccc21 408615350 PFWCDDNTNGLABR-HSZRJFAPSA-N 462.531 3.497 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(CC)cc2)S(C)(=O)=O)sc2c1CCC2 408615640 BPZNNNKTOXWIEG-UHFFFAOYSA-N 450.582 3.381 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 408665882 RRUWHFOBYWBAQO-UHFFFAOYSA-N 466.490 3.202 0 40 JGAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 408694091 BCITVYXUHIIMOA-UHFFFAOYSA-N 450.582 3.465 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1 408867450 KVUPQQZZRJFBCC-MTGKDYNDSA-N 453.951 3.473 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 409162901 JIUUVCWUNNFOGV-QGZVFWFLSA-N 467.595 3.135 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ncccc3C)n2C)c1 409171314 ZTVALZHTVYYBCB-UHFFFAOYSA-N 482.610 3.376 0 40 JGAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409338642 NLCWIDQWVZVJIK-HNNXBMFYSA-N 457.987 3.411 0 40 JGAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@@H](O)c1ccc(O)cc1 524731359 UHQQQYTYOHJDQC-PGRDOPGGSA-N 489.480 3.305 0 40 JGAB biogenic COc1ccc2[nH]c(C)c(CCN/C(C)=C3/C(=O)NC(=O)N(c4cccc(F)c4)C3=O)c2c1 575443888 RXWOOUHASVMUBS-STZFKDTASA-N 450.470 3.313 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3cccc(F)c3)CCO2)C1=O 643556867 OORZEMQEQLGHIW-HHHXNRCGSA-N 484.568 3.456 0 40 JGAB O=C(c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2)N(CCO)Cc1ccccc1 643584808 TWNQWJCPACGHQA-UHFFFAOYSA-N 460.574 3.411 0 40 JGAB CCN(Cc1ccccc1)c1ccc([C@H]2C(C(=O)OC)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 951730 RSMKWMXHTGAJBO-QFIPXVFZSA-N 474.561 3.115 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1032260 XPTUBBJCQFBLIR-SJORKVTESA-N 466.275 3.002 0 40 JGAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3ccccc3)ccc(=O)n1C2 5392799 BKEKHRAXNYNGDZ-ZWKOTPCHSA-N 470.595 3.111 0 40 JGAB biogenic,in-vitro CCCCNS(=O)(=O)c1ccc2[nH]c(SCc3cc(=O)n4cc(C)ccc4n3)nc2c1 6101412 QPRBJAKJNRYYIG-UHFFFAOYSA-N 457.581 3.250 0 40 JGAB CCOc1ccc(N[C@H](C(=O)N2CCCCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 8707404 BFTTYWKQJXAECJ-DEOSSOPVSA-N 487.622 3.272 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 8753437 MOVXFXWVIPKNJQ-DEOSSOPVSA-N 488.491 3.176 0 40 JGAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)NC1CCCC1 8778057 YUWCCBBBTFZVSC-UHFFFAOYSA-N 461.566 3.278 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)CC2=O)cc1 8816153 XIKITBQEJZQSFI-GOSISDBHSA-N 471.579 3.107 0 40 JGAB NC(=O)C1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1 9101387 IJUDFIZYSMRFPR-UHFFFAOYSA-N 454.477 3.126 0 40 JGAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1 9110559 HIULKRNFWPXTTH-SFHVURJKSA-N 459.550 3.326 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N[C@H](Cc1ccccc1)C(=O)O 9129104 ZWNFTIBFECTHFF-HXUWFJFHSA-N 477.517 3.429 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 9252362 CTRPQGWTSCJCKD-UHFFFAOYSA-N 479.558 3.253 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(C)ccn1 9337113 DYCBIIHSQWSAAX-HNNXBMFYSA-N 458.403 3.191 0 40 JGAB COc1ccc(CN2C(SCCCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9485467 TXERJNZRCSFHMJ-WOJBJXKFSA-N 460.621 3.407 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 9550391 NNGXKGLBSLFBEO-RUZDIDTESA-N 462.506 3.459 0 40 JGAB CN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2)CC1 9613933 JQIIQMSIUSZEPM-UHFFFAOYSA-N 470.620 3.231 0 40 JGAB COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9614756 JBHOPDOBKXZFFU-SFHVURJKSA-N 471.579 3.107 0 40 JGAB O=C(Nc1ccc(OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1)c1ccco1 9661878 AGOKKBUQMWGKHZ-FQEVSTJZSA-N 468.531 3.127 0 40 JGAB CCOc1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9712477 ITMSADGGIYVFMW-UHFFFAOYSA-N 496.589 3.422 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccc(C)c2)cc1 9717006 HZDPWIPIYZUJGO-HXUWFJFHSA-N 470.620 3.289 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C[C@@H]2CCCO2)cc1 9729071 DSYPAIHDZROPFV-KSSFIOAISA-N 494.577 3.422 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9739150 SOEHCXVQIKCOFO-UHFFFAOYSA-N 491.548 3.220 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)sc(C(C)=O)c1C 9884098 UZXDLIAKGIZXOE-UHFFFAOYSA-N 476.532 3.276 0 40 JGAB COC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(C)cc1 10273539 PXNJCAXYMLTHFQ-SFHVURJKSA-N 452.891 3.042 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1cc(Cl)c2c(c1)OCCO2 10519755 VVHQUYUTHKYEAB-UHFFFAOYSA-N 464.971 3.274 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCCO2 11473299 YFDPGYVYTNLARF-UHFFFAOYSA-N 479.938 3.326 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)cc1 11758539 IYCSMRLCOWZVKB-UHFFFAOYSA-N 466.498 3.316 0 40 JGAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)[nH]c(=O)c1C 11855004 ZJHFYLCCKOAOHI-OAHLLOKOSA-N 492.536 3.432 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(-n2cncn2)cc1 12593507 KFLICDBRBIAJMT-NRMGUKERSA-N 465.579 3.157 0 40 JGAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13495996 XCHZYHFJSCGPPA-QHCPKHFHSA-N 464.545 3.346 0 40 JGAB COc1ccccc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1 13503777 BSKBGURADPLICL-QFIPXVFZSA-N 450.543 3.327 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C1)c1ccccc1 13857241 WJVPDKXBLRCERZ-GOSISDBHSA-N 468.465 3.266 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(OC(F)(F)F)cc1 15186382 KAAYQYPCPKNYBJ-UHFFFAOYSA-N 472.441 3.165 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 15195547 GKQYRDBRNDGEHU-UHFFFAOYSA-N 498.605 3.091 0 40 JGAB COc1cccc(-c2nc(Cn3c(=O)n(C[C@H]4CCCO4)c(=O)c4ccccc43)c(C)o2)c1OC 15829317 DHTRCMAZPQVXLT-QGZVFWFLSA-N 477.517 3.371 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16012971 BRVYNSBYARWKGD-XHOYROJHSA-N 453.926 3.238 0 40 JGAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cc(=O)c2c1 17886791 RVPFYVSSZZCZNW-CALCHBBNSA-N 470.547 3.460 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 18709030 WFPPXOKLPACEJZ-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]3[C@H]2O)cc1OC 20466106 QMYFFOGQXBMUSD-NMIUIKKTSA-N 474.642 3.327 0 40 JGAB biogenic,in-vitro CCn1c(CCC(=O)N2CCC[C@H](C(F)(F)F)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 21961138 FCJLOGGKFILJRE-AWEZNQCLSA-N 460.522 3.040 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O 22230695 MOYUFCXKTDDSCT-UHFFFAOYSA-N 493.629 3.395 0 40 JGAB C[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4cc(Cl)ccc4-n4cncn4)c(=O)c23)C1 22985088 ZGEHAUGTVQTIHA-GFCCVEGCSA-N 454.943 3.456 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1=O 23908611 GLCJQXTVWAIXTE-BKUMGXLKSA-N 482.584 3.464 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cs2)cc1 23936677 QVWQKFIOKIFYJA-HSZRJFAPSA-N 492.601 3.117 0 40 JGAB COc1cc(-c2nnc(SCC(=O)NCCCN(C)c3ccccc3)o2)cc(OC)c1OC 24758132 RRGRXASBFYSIJZ-UHFFFAOYSA-N 472.567 3.497 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640238 OJCXYXFNVGUJRU-ICSRJNTNSA-N 489.619 3.034 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)cc2C1=O 32668331 VODZMKBTZFGVOD-HNNXBMFYSA-N 486.546 3.128 0 40 JGAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 32946841 OQKORBSNENCYGA-HXUWFJFHSA-N 483.542 3.096 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1ccc(C)cc12 33014253 NPNAOUFLYNZZKC-DEOSSOPVSA-N 466.563 3.274 0 40 JGAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)no1 35292543 SBSWPRMVRNPVIP-UHFFFAOYSA-N 470.533 3.232 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2NC(=O)N2CCCC2)cc1S(=O)(=O)NC1CC1 40119512 JGCUDNGJKLXMTQ-UHFFFAOYSA-N 458.540 3.016 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)cc1Cl 44902912 VIIQXWLVEPQTFR-UHFFFAOYSA-N 468.915 3.040 0 40 JGAB O=c1c2nnn(Cc3cccc(F)c3)c2ncn1Cc1nc(-c2ccc(Br)cc2)no1 45970983 PSGRTAOHBFPQAB-UHFFFAOYSA-N 482.273 3.036 0 40 JGAB CCCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2C1 56928527 RXQRLAWYTUZHBJ-UHFFFAOYSA-N 454.643 3.012 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccc(F)cc1Cl 67673613 KMGVQYJZZUKFIA-UHFFFAOYSA-N 487.896 3.433 0 40 JGAB Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)nnn1CC(=O)NCc1ccc2c(c1)OCO2 71327462 PNQVJCBWULDRMH-UHFFFAOYSA-N 462.293 3.191 0 40 JGAB Cc1ccc(/C=C2/SC(=O)N(CCC(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1 100744786 XEPJIXRLJNTPPY-WQQBQYIPSA-N 463.559 3.229 0 40 JGAB biogenic Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@H](C(=O)O)C(C)C)C(=O)[C@H]45)[C@H]23)cc1 100922591 OGVSZQRYIBZMBO-JDGMNOCOSA-N 498.626 3.327 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 101590213 HHWNPUAJLUNFAP-NCYKPQTJSA-N 497.429 3.228 0 40 JGAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3[nH]c2=O)cc1 101621256 NNKJLJXOXRHDHN-UHFFFAOYSA-N 474.468 3.461 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(OC)c(OC)c4)[C@H]23)cc1 102789385 NMHNFLWQOIECAT-ZVOFQLAMSA-N 490.512 3.055 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1Cl 216244077 YHOJGMRDLJNPQV-GOSISDBHSA-N 452.916 3.073 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218178800 GYTUZDVWXFXFPM-OALUTQOASA-N 480.922 3.121 0 40 JGAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 222634010 OUZSCNRXROSHJF-UHFFFAOYSA-N 456.539 3.384 0 40 JGAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223296742 WRWSTWVRCPVPCA-AREMUKBSSA-N 493.629 3.354 0 40 JGAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C(C)C 223298254 PPOVDQDUTIRTQC-MRXNPFEDSA-N 462.568 3.499 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223528836 STJJPQREVXKOEP-OAQYLSRUSA-N 473.639 3.137 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 224130742 GFKOWGXMSQJLBQ-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224568000 KVCUTBSXOZPOHU-HXUWFJFHSA-N 496.029 3.058 0 40 JGAB O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225079549 OVARLKKFWUOOHU-UHFFFAOYSA-N 463.515 3.071 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1c2ccc(Br)cc2C[C@@H]1C 226068697 VZQWKTGGRKUJOU-LBPRGKRZSA-N 471.348 3.195 0 40 JGAB CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 256055506 JFNJLILMBTTZMG-NVMNQCDNSA-N 490.463 3.134 0 40 JGAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1 257204743 AWDUHTGRRGMCLX-HYBUGGRVSA-N 453.926 3.279 0 40 JGAB O=C(CN1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1)Nc1ccc2c(c1)OCCCO2 257288087 PSTBFZMWPNXXRE-HSZRJFAPSA-N 487.604 3.253 0 40 JGAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1C 260815295 VOFMLKKHJPQHPN-HXUWFJFHSA-N 487.622 3.397 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 260887779 CQJVYTDYGHDOAT-GOSISDBHSA-N 477.602 3.232 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408663021 NILKHTYLRFXKSK-AHRSYUTCSA-N 460.486 3.109 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409062319 RSMIVMBWBLXZPH-RPWUZVMVSA-O 477.972 3.431 0 40 JGAB CC[C@@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 575423797 QHFVQCHSJMLQMF-PWSUYJOCSA-N 489.251 3.188 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1ccnc1C 585270253 AUEDDJNWAPCCHO-MHZLTWQESA-N 481.593 3.230 0 40 JGAB CCCc1cc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)no1 643555580 BYMINMUGHRZPKQ-AREMUKBSSA-N 469.582 3.492 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc(C4CC4)nc3)CCO2)C1=O 643555691 DCBGYGFWYKCIHI-HHHXNRCGSA-N 478.593 3.219 0 40 JGAB CO[C@@H](C)C(=O)O[C@H](C)C(=O)Oc1c(I)cc(Cl)c2cccnc12 725384177 PYXMOZPQDIRANW-DTWKUNHWSA-N 463.655 3.365 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCC2)c1N)c1ccccc1 898322 QGUZMYIQXYLNDY-OAHLLOKOSA-N 469.611 3.492 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(F)cc3)n2)c(OC)c1 1339709 QBELTDZNFNKPMG-UHFFFAOYSA-N 476.468 3.387 0 40 JGAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc23)cc1 2112771 NBEFBTOCGAUADP-IBGZPJMESA-N 471.531 3.478 0 40 JGAB biogenic CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 2693836 ZPLMBBWAUKYFCT-WOJBJXKFSA-N 459.593 3.107 0 40 JGAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1sc3c(c1C(N)=O)CCCC3)CCCC2 3352596 WGDXNNRQQSQJKI-UHFFFAOYSA-N 475.592 3.420 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCCCC2)c1 3530212 WYPYNPAPYOXJHC-UHFFFAOYSA-N 450.944 3.334 0 40 JGAB CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)CC[C@H]2[C@]1(C)CO 4236554 RAFTZRPEHIMOCG-BOUDZANMSA-N 464.578 3.133 0 40 JGAB biogenic,in-vitro O=C(NCc1ccco1)[C@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399880 DQDLQTAZXHYRHW-DFBJGRDBSA-N 491.523 3.229 0 40 JGAB CC[C@H](C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN[C@@H](C)CC)cc2)cc1 4917202 WUJXWWBIKAFXTA-ROUUACIJSA-N 474.627 3.173 0 40 JGAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccccc2F)cc1 9075846 HSYPPANHHJQONX-LJQANCHMSA-N 472.542 3.106 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)cc1 9100713 QNXJCPYPEJRDGW-UHFFFAOYSA-N 490.585 3.130 0 40 JGAB O=S(=O)(c1ccc2c(c1)N(Cc1ccccc1OC(F)F)[C@H]1CCCN21)N1CCOCC1 9125825 MRIFSFGCFAIQRI-NRFANRHFSA-N 465.522 3.255 0 40 JGAB O=c1nc2n(c(O)c1[C@@H](c1ccc(Cl)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 9183610 VHQXAHKFEJEDIE-ZDUSSCGKSA-N 490.994 3.036 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)cc1 9255597 RCPKIKHZTJYYHD-UHFFFAOYSA-N 458.319 3.054 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9283251 QGRSPZCURWMPPK-MJGOQNOKSA-N 485.631 3.292 0 40 JGAB CCOc1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)ccc1OCC(=O)N1CCCCC1 9283461 XYKPKGSGTBPEOD-QUCCMNQESA-N 460.571 3.328 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1)c1ccco1 9315449 LSOPXLWZYYGTMY-SFHVURJKSA-N 496.317 3.135 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9335835 WYGKNUIELFDLRF-WIYYLYMNSA-N 474.554 3.361 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 9442274 BNLCIDKPVMVXBA-VWLOTQADSA-N 496.523 3.395 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)ccc1OC 9443202 FSNLQBBVHXQBOP-IRXDYDNUSA-N 474.579 3.249 0 40 JGAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C1CCCCC1 9490940 XCZPEAKNTWDKRW-UHFFFAOYSA-N 456.992 3.463 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1 9578302 SETITFSHURKDJL-UHFFFAOYSA-N 460.563 3.444 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 9642355 TXOAUNREGNUYSE-NDEPHWFRSA-N 484.556 3.484 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2cc(S(N)(=O)=O)ccc21 9716061 QRRLESHVMUXABE-UHFFFAOYSA-N 454.524 3.493 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 9963497 IHSGXJZIDKFCIK-KRWDZBQOSA-N 494.544 3.304 0 40 JGAB Nc1ccn([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1 9968822 UMNYJPCGTIVVSZ-KYPHJKQUSA-N 469.541 3.483 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cc(C)cc(C)c2)cc1OC 10450090 WXUBGFPMHRVCQU-UHFFFAOYSA-N 489.638 3.118 0 40 JGAB O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 11867226 FPJSWANWJZHUTD-KWJLTHHISA-N 458.562 3.011 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(NC(=O)C2CC2)cc1 12561105 KMVDXZDIGUPDLG-UHFFFAOYSA-N 453.314 3.385 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1 12777783 MVIYFUJFZJVLHS-UHFFFAOYSA-N 470.513 3.448 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12976955 XKBCTJHCNFGBMC-UHFFFAOYSA-N 478.014 3.091 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1 13113260 FWIJDDTZDINZIS-UHFFFAOYSA-N 452.561 3.221 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1 13146003 JQIWBNQFRKWORB-QFIPXVFZSA-N 485.631 3.377 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(OCc3ccccc3)cc1)C2=O 13149798 IILNMZOKAQJBSZ-HFJWLAOPSA-N 479.533 3.248 0 40 JGAB O=C(O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)cc1 13265070 OKOMNUXSFHISAT-UHFFFAOYSA-N 460.895 3.241 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 13774894 JQQSOIAJCPFZAU-MRCZTLKWSA-N 484.961 3.079 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(OC)c1OC 14244146 DKGHQQVLPRMXNK-UHFFFAOYSA-N 468.959 3.332 0 40 JGAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14248285 IIAFKQUPIWGQON-UHFFFAOYSA-N 476.558 3.420 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)cc2)C1 16091193 RJUHHYIIRFLKKD-HZPDHXFCSA-N 459.520 3.122 0 40 JGAB COc1cc(-c2nc(S[C@H]3CCS(=O)(=O)C3)nc3c2CCCC3)cc(OC)c1OC 16195283 SVSBYKQROOYJCF-AWEZNQCLSA-N 450.582 3.327 0 40 JGAB O=C(c1c2c(nc3ccccc13)CCCC2)N1CCN(S(=O)(=O)c2ccccc2F)CC1 16231069 WULACVLBCGEPTE-UHFFFAOYSA-N 453.539 3.399 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)c4ccccc4Cl)CC3)CC2=O)cc1 16694746 HHHSWOCNIURVLV-QGZVFWFLSA-N 455.942 3.076 0 40 JGAB CC(C)(C)c1ccc(C(=O)NCCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 18046259 AWJYHKJXOABVCQ-QHCPKHFHSA-N 455.574 3.433 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1OC 20015446 JWFPAHKTVVERHK-UHFFFAOYSA-N 461.367 3.089 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 20150720 NZMSDFCXJRXTFS-UPUUWEMXSA-N 486.565 3.339 0 40 JGAB O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1 20530804 UYTYQLFSEUQVMH-UHFFFAOYSA-N 472.320 3.441 0 40 JGAB COc1cccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)c1 21884556 JMNMIIKBGMOLPY-UHFFFAOYSA-N 461.547 3.097 0 40 JGAB O=C(Nc1ccc(-n2ccnc2)nc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 24756677 VALQXPNJURZJSQ-UHFFFAOYSA-N 491.529 3.482 0 40 JGAB Cc1c(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 26111552 XFUUTVOQVNFCEU-UHFFFAOYSA-N 496.633 3.098 0 40 JGAB COc1cc(COC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC 26780699 BAAORHUACDAGAL-HXUWFJFHSA-N 484.515 3.431 0 40 JGAB CCOc1c(I)cc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OC 27527671 UZSDPRXZEHQKDI-MHWRWJLKSA-N 478.311 3.469 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(C(=O)COc2ccccc2)CC1)c1ccccc1F 29030390 HWSSXEPCFMRTRY-QHCPKHFHSA-N 450.514 3.082 0 40 JGAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 30751490 YZKWCULCSDLOCP-FQEVSTJZSA-N 451.564 3.351 0 40 JGAB Cc1ccc([C@H](NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)C2CC2)cc1 32874017 ITCHCYBGSKHTOI-MHZLTWQESA-N 497.661 3.492 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc3nc(-c4ccc(Cl)cc4)cn23)cc1 48985484 PJBVMGPLMNWIKK-UHFFFAOYSA-N 474.995 3.265 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 56896467 GLLRNAHVLIZCDJ-XMMPIXPASA-N 470.570 3.071 0 40 JGAB COc1ccc(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sccc32)cc1OC 57486237 RINIRFYVLOGNMO-UHFFFAOYSA-N 450.516 3.368 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)c(OC)c1 57492859 HHUPJUYOYVZLGC-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(C)=O)c2)c1=O 67205563 BHVPQJITBHVGFQ-UHFFFAOYSA-N 463.515 3.123 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3nc4c(s3)CCCC4)C2)s1 72280579 WRQOFVAVMOPGCZ-HNNXBMFYSA-N 453.655 3.151 0 40 JGAB CC(C)(C)OC(=O)[C@@H]1NCCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1 95829933 XTRURUUHNQASGZ-RTWAWAEBSA-N 454.523 3.051 0 40 JGAB NC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114232 FXPSRQRWYDESLU-QGZVFWFLSA-N 473.437 3.176 0 40 JGAB biogenic CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccccc4Cl)no3)C2=O)cc1 101272416 MCNSYBLACVORJG-MSOLQXFVSA-N 452.858 3.282 0 40 JGAB C[C@@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccccc2C(F)(F)F)C1 139070817 VZHWAQIRJRGOBV-JHJVBQTASA-N 463.460 3.336 0 40 JGAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O 205728413 SKYYMRGTCIZECX-OVCLIPMQSA-N 486.340 3.379 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc2)n1 216312884 YKBUFOYMMXFIBI-UHFFFAOYSA-N 466.972 3.490 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222688506 CQJVYTDYGHDOAT-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CC(C)Sc1nnc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)s1 222955418 HNCIFQGEOSRNOB-UHFFFAOYSA-N 465.420 3.206 0 40 JGAB Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223152042 YRWGGKZPYOYYHU-XZOQPEGZSA-N 451.571 3.316 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224087439 VVSUZSQYBLWZMY-FQEVSTJZSA-N 489.638 3.041 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224496281 NQTKJKZXCVQADH-QFIPXVFZSA-N 487.666 3.301 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 224518428 GIGUMLYALPJGFW-UHFFFAOYSA-N 466.987 3.406 0 40 JGAB CCc1ccc([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 225814493 WAOQPLUPQYHUTJ-GOSISDBHSA-N 460.596 3.089 0 40 JGAB Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3OCc3nonc3C)C2)n1 257233253 GOLPUOKPQQIAHX-DEOSSOPVSA-N 450.543 3.315 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(F)cc1)O2 260844211 HBJBZVVDGOJDNW-HSZRJFAPSA-N 470.522 3.286 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260911923 QWAJSVOFSGOANP-GOSISDBHSA-N 495.592 3.229 0 40 JGAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)O)C3=O)cc2I)cc1 408590857 IMZXKQKROPAELN-CXUHLZMHSA-N 492.269 3.156 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)c1 408660450 LMYULHGWDWMVRV-RCQCCBJZSA-N 472.541 3.204 0 40 JGAB CC(=O)c1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c1 409217099 ROHKXPDGWWDYOU-UHFFFAOYSA-N 451.552 3.033 0 40 JGAB O=C1CCN(C(=O)CC[C@H]2CCOC2)CCN(c2nc(-c3cc(Cl)cc(Cl)c3)no2)CCN1 1615606209 UYWFRVWQNBHOHJ-HNNXBMFYSA-N 496.395 3.015 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2)cc1 3228838 MLHZBSDGFWGZKH-UHFFFAOYSA-N 480.498 3.166 0 40 JGAB CCOC(=O)CNC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C 4015583 KCIGGBZZQKATKS-OAQYLSRUSA-N 456.539 3.381 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(O)cc1 8443732 PPDLAARSRFQNIH-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8687807 TUVAOSWVESIZJL-UHFFFAOYSA-N 487.607 3.181 0 40 JGAB O=C(/C=C/c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 8687818 JTAHHRVZMIDUFI-BJMVGYQFSA-N 459.543 3.099 0 40 JGAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@H]4CCCC[C@@H]43)C2)cc1 8735658 DAUVYRVRJKOXOX-OPYAIIAOSA-N 463.600 3.447 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 8789824 LWGYAZPEGOXNGS-LHXIGDLBSA-N 482.581 3.234 0 40 JGAB biogenic Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)c(Cl)cc21 9129047 PWALIPRAWONLSA-UHFFFAOYSA-N 458.323 3.076 0 40 JGAB COc1ccc(CCNC(=O)Cn2ccn3nc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC 9327612 CBAJZBYBLDSSEM-UHFFFAOYSA-N 466.925 3.193 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1S(=O)(=O)N1CCCCC1 9440379 NUKKBXQGOSGJNZ-UHFFFAOYSA-N 499.589 3.090 0 40 JGAB O=C(NCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccccc1Cl 9460360 KXFNHQUUUVPWQW-UHFFFAOYSA-N 457.914 3.066 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccc(F)cc2)c(C)c1 9745952 XZCBJALBXKFVLS-JOCHJYFZSA-N 489.613 3.117 0 40 JGAB CCCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 10016659 SVWFTODJIITONM-UHFFFAOYSA-N 486.619 3.475 0 40 JGAB O=C(NCCCOCc1ccccc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10103332 FOBCKDYOCAQRKE-UHFFFAOYSA-N 452.523 3.089 0 40 JGAB Cc1ccc2c(COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(=O)oc2c1C 11334231 JVRGGYFTKTXTFA-UHFFFAOYSA-N 485.558 3.107 0 40 JGAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 12159835 NJQYGOIJLXNRLJ-DRQCUQGNSA-N 473.639 3.423 0 40 JGAB Cc1cc(N[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1Br 12607859 KGIAJPUXNNVSET-HNNXBMFYSA-N 482.400 3.218 0 40 JGAB COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccc(Cl)cc2)CCCC1 12625525 WBEOKDFVVIYMGE-UHFFFAOYSA-N 483.952 3.363 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3nc(N)c4ccccc4n3)c2)cc1 12633478 SZIILTNHVSELRZ-UHFFFAOYSA-N 478.530 3.403 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)N1CCCN(Cc2ccc(F)cc2)CC1 12679035 QXHRZKHWVRGWRR-UHFFFAOYSA-N 457.365 3.493 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12932671 IQSKOQBFVIKJFO-RUZDIDTESA-N 495.539 3.059 0 40 JGAB CC(C)(C)C(=O)CNC(=O)c1ccccc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 12943713 DRVCWBGNJFUQAC-UHFFFAOYSA-N 490.647 3.345 0 40 JGAB Cc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)cc1 13086340 KXDHXJDFJCBRNO-MHZLTWQESA-N 474.536 3.252 0 40 JGAB COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 13129049 MDCXZRFBZNSDDM-UHFFFAOYSA-N 462.568 3.075 0 40 JGAB CCOc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1 13151081 VKRGECBGYVNQNX-UHFFFAOYSA-N 456.524 3.203 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13501683 CONRQHIRIQAIFZ-OAQYLSRUSA-N 476.574 3.276 0 40 JGAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 13506679 KCHVQFVOHFEPCL-HSZRJFAPSA-N 465.506 3.444 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13508694 UFOQTMLWAFLFBI-DEOSSOPVSA-N 461.497 3.108 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)OC(C)(C)C)cc1 13689546 KKTORYBZOWYPJS-CLAROIROSA-N 459.502 3.110 0 40 JGAB Cc1nnc(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)n1C1CCCCC1 14200749 CUSAWOUYPFZIFH-QHCPKHFHSA-N 470.599 3.158 0 40 JGAB CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)n1 16044931 BXOKYTVIUWJFPY-UHFFFAOYSA-N 471.626 3.010 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CSc1nc(C)cc(C)n1 17306740 BVVFSSULJYZKHQ-UHFFFAOYSA-N 482.562 3.371 0 40 JGAB CN(CCOc1ccccc1)C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 18073175 HZKYWJMKTQFRJG-UHFFFAOYSA-N 468.531 3.410 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC 19818523 JWPZUTUZOMSRRD-RTWAWAEBSA-N 497.548 3.214 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 21884587 AFYSZBAXZNHWPE-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 22739480 RDEGZMIFZYQBJN-FBHQFGEZSA-N 482.558 3.189 0 40 JGAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1ccccc1C(F)(F)F 22966147 ABJXLQWIGRAAKJ-QGZVFWFLSA-N 469.529 3.059 0 40 JGAB Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 23126408 HWBPZHVGBXLEFF-UHFFFAOYSA-N 494.552 3.124 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)CNc1ncccn1 24761068 OLXLEADPYVQVJZ-CQSZACIVSA-N 454.508 3.364 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCOCC1 26117607 PHMDIXLGAYTZNQ-UHFFFAOYSA-N 496.054 3.045 0 40 JGAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1C 28025663 WBYXRRCLSYUGIR-UHFFFAOYSA-N 471.605 3.252 0 40 JGAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c2C)cc1 30585364 BWKXYQUZTXNWTG-BUHFOSPRSA-N 482.592 3.194 0 40 JGAB COc1ccccc1[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1nccn1C 32842376 FPVIWHMPJNIDLN-HSZRJFAPSA-N 457.534 3.384 0 40 JGAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 32857628 OVGPWQOLVKWARS-DJJJIMSYSA-N 459.549 3.373 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c(Br)c1 33175688 NYTCDGYORSKIIM-UHFFFAOYSA-N 454.284 3.393 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1c2ccccc2OC[C@@H]1c1ccccc1 36437909 TXDPTIGXDPDNTL-OAQYLSRUSA-N 483.615 3.221 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCc2ccc(OC)cc2)cc1Cl 39986487 RTIIFFIRIFWPHM-UHFFFAOYSA-N 454.976 3.117 0 40 JGAB O=C(Nc1nccn1Cc1ccccc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 40151744 NEFLBKOOQVHIMA-UHFFFAOYSA-N 470.459 3.243 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccncc4)nc23)cc1 40484433 JARBQQHCGMPLDA-UHFFFAOYSA-N 453.458 3.137 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 43068605 IXVMHGVQKLDRKH-MLMGZSFRSA-N 480.686 3.390 0 40 JGAB in-man Cc1cc(C(=O)N2CCN(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)c(C)o1 59390729 REQTWSIZUYGPLF-RUZDIDTESA-N 469.582 3.329 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc(OC)c1OC 67218783 HEGDZHGCRGGBIS-UHFFFAOYSA-N 499.520 3.326 0 40 JGAB O=C(CNC(=O)c1cccc(Cl)c1)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 89774570 KZFDTXMYPJJTLP-UHFFFAOYSA-N 482.934 3.417 0 40 JGAB COC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccccc1 95480358 HXBNZOHKHBTTIZ-HNNXBMFYSA-N 450.476 3.326 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1 100751587 UYQKYSWWBHFJJK-MBZBAWEWSA-N 455.510 3.077 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223012770 DCZIYCTWBWUBGP-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccccc1Br 223694211 WIFPKAPAXGZPLC-UHFFFAOYSA-N 461.765 3.064 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 224014369 VTKHEQBFSBDRDK-UHFFFAOYSA-N 458.624 3.473 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224128816 ITUFPGAWQLYMBT-QFIPXVFZSA-N 489.613 3.458 0 40 JGAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 224504941 DAKXCVVAEZGZHZ-RUZDIDTESA-N 496.585 3.464 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(C)cc32)cc1 224516829 IIGLQGUMRKCVFT-DEOSSOPVSA-N 484.549 3.458 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225083954 PSMWTYOEUKHRSC-PMACEKPBSA-N 499.633 3.252 0 40 JGAB COc1cccc(N(CCCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)c1 225502385 FPMOAGFGJNDJRL-INIZCTEOSA-N 450.557 3.136 0 40 JGAB CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)sc2c1 257205332 AYOJSRFGYHSUKP-REWPJTCUSA-N 472.542 3.237 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@H]21 257239354 HOYDTKQEXAYLRN-MMWWLGBPSA-N 463.534 3.069 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)c1 257323454 WKFLCOUGRNVDQK-NRFANRHFSA-N 452.960 3.074 0 40 JGAB COc1cc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2cc1OC(=O)[C@@H](C)OC(=O)[C@H](C)OC 263583568 KFHLYAUADACOEL-UONOGXRCSA-N 484.457 3.266 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C1=O 408548513 HZSGDNXMESDGHH-LICLKQGHSA-N 459.296 3.402 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 408614848 IVNJXLMGQOGLCL-UHFFFAOYSA-N 499.564 3.426 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408639270 FKNBINQFGOTXRU-FKAWQAEISA-N 472.541 3.485 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659031 LSPAAYHMPPTNDZ-JNTCMIMUSA-N 497.773 3.312 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1O 409100779 WPAKYNHHNIIZSH-CXUHLZMHSA-N 474.311 3.393 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)cc1 409125111 CCDTZOFKRHOOSF-OAHLLOKOSA-N 467.551 3.214 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)cc1 409164850 OQKZQHPKAIYAIZ-UHFFFAOYSA-N 483.594 3.373 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1O 409250998 ZITWHQPRUNNVIJ-UKTHLTGXSA-N 463.293 3.468 0 40 JGAB O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)C1CCN(c2ccc3nnnn3n2)CC1 515128302 HUMUEKDPIXIWSK-UHFFFAOYSA-N 466.521 3.032 0 40 JGAB Cc1c(C)n(C[C@H](O)CN(C)Cc2ccc(OCCN3CCOCC3)cc2)c2ccccc12 585274302 VBCFMVOGCNYFGY-XMMPIXPASA-N 451.611 3.462 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382312 OBALOADZUUPQJX-MOUTVQLLSA-N 453.970 3.399 0 40 JGAB biogenic,in-vitro CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)c1ccccc1)CC2 1549167251 MWNUGMKQDIKJGM-QHCPKHFHSA-N 481.618 3.090 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccnn3C)Cc3ccccc31)N2Cc1cccnc1 2037942828 GRUBOBYGAZDPIM-RPWUZVMVSA-N 472.593 3.247 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccccc1 3239956 YHADPUBZFFBEJY-LJQANCHMSA-N 478.570 3.468 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1 3416838 LRHUGZXDHLLENN-UHFFFAOYSA-N 496.541 3.306 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 3481304 DONSHECWUILBCW-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB O=C(O)CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)CCCC1 4222683 ZYKWNGZJAIBJFN-HXUWFJFHSA-N 481.574 3.445 0 40 JGAB biogenic,in-vitro CCCOc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8868668 HYUGRIDKCVXEPH-SFHVURJKSA-N 455.532 3.411 0 40 JGAB Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cc(=O)c2c1 8869084 SKCWVQYSBIIILE-HZPDHXFCSA-N 456.520 3.152 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)cc1 8982458 OTWSLJIIVADHBN-RUZDIDTESA-N 498.587 3.292 0 40 JGAB O=S(=O)(c1cccc(CSc2nnc(NCc3ccccc3)s2)c1)N1CCOCC1 9056891 YMJNZYKZMSMGJM-UHFFFAOYSA-N 462.622 3.463 0 40 JGAB O=C(CSc1nnc(NCc2ccco2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9254336 WXUZZTCQMIBBHR-UHFFFAOYSA-N 479.609 3.259 0 40 JGAB COc1cc(C(=O)N[C@H]2C(=O)Nc3c(c(C)nn3C)[C@@H]2c2ccc(C)s2)cc(OC)c1OC 9349218 OERYRPPUNPWULN-RBUKOAKNSA-N 470.551 3.007 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c2c1 9366002 KXEJNEXFSHNYAN-UHFFFAOYSA-N 493.969 3.482 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)OCCN3C(=O)c4ccccc4C3=O)[nH]c(=O)c2c1C 9390456 BKMILEIGQZBNNA-CYBMUJFWSA-N 471.560 3.063 0 40 JGAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc4ccc(C)cc4s3)[nH]c2=O)cc1 9518117 DORUVBLWRKPQRB-UHFFFAOYSA-N 496.574 3.262 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(Cl)c1 9519629 VBNXJTXGODCOOY-UHFFFAOYSA-N 459.955 3.330 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9603621 CGOFBIHSYVQADG-KRWDZBQOSA-N 473.327 3.166 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1OC 9761727 DHETWLKPBGIIJM-UHFFFAOYSA-N 472.519 3.111 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)oc2c(F)cccc12 9831976 LSCZCCSSEILLSZ-UHFFFAOYSA-N 474.510 3.188 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O 9952072 MBUAMINJDIHZDC-LIRRHRJNSA-N 461.547 3.460 0 40 JGAB CCc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1 10187088 XAGPBJJXAYSXOK-SFHVURJKSA-N 490.676 3.422 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C)CC2)c1 10263378 JPPQJHYNTLKICN-SFHVURJKSA-N 472.563 3.169 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1 12417308 VUQHWNUXYMFITN-DEQDFGQZSA-N 485.515 3.374 0 40 JGAB Cc1ccc(Nc2nc(N)nc(COC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1 12526751 UDAATWFGJGNTOI-UHFFFAOYSA-N 461.526 3.493 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)n1 12545245 MBUNIJBNKXXOCZ-IBGZPJMESA-N 470.480 3.282 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)c(C)c1 12551490 XJTTUCLDMMPCFY-HSZRJFAPSA-N 484.597 3.483 0 40 JGAB CCCCn1c(N)c(N(CCOC)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O 12850953 FYMAZXMOYNHQON-UHFFFAOYSA-N 489.425 3.139 0 40 JGAB Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 12890582 KSGUPXSMQDCSNG-UHFFFAOYSA-N 452.551 3.396 0 40 JGAB biogenic C[C@H](NC(=O)CCSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)c1ccccc1 12916142 SOSMQALNMPNLHB-ZDUSSCGKSA-N 451.552 3.052 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1C(=O)COc2ccccc21 12975647 NBLPRHPHFCLUAU-UHFFFAOYSA-N 455.820 3.181 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 13112397 ZORFZWOTFYPPOX-HDICACEKSA-N 473.595 3.120 0 40 JGAB Cc1ccc(-c2nnc([C@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)cc1 13163418 LXYAUKARYTZWBX-SFHVURJKSA-N 484.578 3.274 0 40 JGAB O[C@@H](C/N=c1\sc2ccccc2n1C[C@H](O)COc1ccccc1)COc1ccccc1 13739549 OAHORWXWNJJTCJ-PSJGBMLXSA-N 450.560 3.483 0 40 JGAB CCCCc1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 13844543 FFUWTDHQQJMEJN-GOSISDBHSA-N 469.611 3.419 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nnc(C(C)(C)C)n1N 14085173 GCHVASQRSYNWOG-UHFFFAOYSA-N 478.928 3.151 0 40 JGAB C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15514419 XMVFDHBAXDRTQD-OAHLLOKOSA-N 456.395 3.468 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 15712093 IRBRJJDONZAOCY-HSZRJFAPSA-N 497.617 3.317 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16021984 ZZNVCFPYHQHOGD-IEKNASOFSA-N 460.509 3.069 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3ccccc3n2)sc2c1CCCC2 16048060 NOUYGBVYAVKBTC-GFCCVEGCSA-N 458.565 3.326 0 40 JGAB Cc1ccc(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(F)cc2)C(=O)CS3(=O)=O)cc1 20577255 NULKBBPXJLLTNI-XMMPIXPASA-N 450.491 3.295 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)c2)cc1 23968310 IDXUVOHSTZZKKI-VWLOTQADSA-N 495.601 3.299 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccccc1 26570523 SDVAZAJOPWZLIW-LVSKKATPSA-N 470.497 3.400 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(C)CCOc1ccccc1C)n2CC(C)C 27159465 YWJASHAXEWCBAL-UHFFFAOYSA-N 483.613 3.121 0 40 JGAB CC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4nc5ccccc5nc4C)CC3)c2c1 32092133 SISLJLFOPIQCSS-QHCPKHFHSA-N 458.522 3.326 0 40 JGAB O=S(=O)(c1ccc(F)cc1Cl)N1CCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1 32759496 MPXJBZVVVJYLCT-UHFFFAOYSA-N 485.361 3.357 0 40 JGAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(NS(C)(=O)=O)cc1 32926618 UQFCFLAKJIGWFM-OAHLLOKOSA-N 491.566 3.489 0 40 JGAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(N(CC)CC)cc2C)c1=O 33140971 YRHMIJMOFDJZPK-UHFFFAOYSA-N 498.653 3.423 0 40 JGAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2)CC1 33309900 XVSVJYRYJPGNBS-UHFFFAOYSA-N 493.589 3.314 0 40 JGAB O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ncccn3)CC1)cn2Cc1ccccc1 36353581 NIWXHIAOUYYYBG-HSZRJFAPSA-N 471.517 3.126 0 40 JGAB Cc1ccccc1OCCNS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 59499373 MPWDBGNUGLDGOS-UHFFFAOYSA-N 450.516 3.149 0 40 JGAB COc1ccc(N2CCN(Cc3coc(=O)c(CN4CCc5ccccc5C4)c3O)CC2)cc1 79482171 CGOVBMVTSRULRP-UHFFFAOYSA-N 461.562 3.235 0 40 JGAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc3cccc4c3n(c2=O)CC4)CCO1 96117772 XFGDPVBAOWKYEH-QRWLVFNGSA-N 466.563 3.365 0 40 JGAB CCOc1cc(/C=c2/s/c(=C\C(=O)c3ccccc3C)n(C)c2=O)cc(Br)c1OC 96766069 PRTTZMLYRIFXND-STLXZYOISA-N 488.403 3.417 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccs2)c(=O)n1CC(=O)NCCC1=CCCCC1 96794323 VQAOJMPXMQUKPA-KWQDRWMCSA-N 458.649 3.203 0 40 JGAB O=C(c1ccc2cc[nH]c2c1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97111881 UGFNEPNOBRBBFY-QFIPXVFZSA-N 490.951 3.283 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1 100113820 SIWJEQCDEALYFL-OZZUTDSSSA-N 465.594 3.082 0 40 JGAB Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c(Cl)c1 101165765 SJLMYTSULCVSJZ-IAGOWNOFSA-N 476.718 3.343 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222902709 HUKRCIUWDNQHRQ-SFHVURJKSA-N 480.030 3.276 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 223497031 VTQXDUXIRPNWRQ-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB CSc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(=O)N1CCOCC1 223618549 QJAWOAUWGKYDRF-UHFFFAOYSA-N 486.615 3.391 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223691784 ZIUPUCYRSAAOIV-QFIPXVFZSA-N 491.629 3.356 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224110396 YAJJIZOBHVSOSA-HXUWFJFHSA-N 496.029 3.058 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)Cc1ccccc1F 224238288 QPKNDTDMYRNFJO-UHFFFAOYSA-N 466.585 3.370 0 40 JGAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 224596780 WXBKJGVVDRJEPZ-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224654612 DAJQEQKTSFKVSH-UHFFFAOYSA-N 459.612 3.072 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 224729491 BNVQLRJNNLAMDV-CYBMUJFWSA-N 471.373 3.110 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224761152 CPEJORRLZHAIAT-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224951187 LQVMUEKLOIHNFJ-QHCPKHFHSA-N 473.639 3.075 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224985565 NZIYHRMFKPVZPR-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225421465 MYLMMJUGEFJEKP-ZDUSSCGKSA-N 466.972 3.498 0 40 JGAB CS(=O)(=O)N[C@H](CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)c1ccc(Cl)cc1 225948504 LKDOZWJZOOLQLX-QGZVFWFLSA-N 480.015 3.014 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)CCN2C)c1 257211355 BYOUZKDHUUCHDM-DEOSSOPVSA-N 473.577 3.191 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 260846798 ZMYQODNCDOYDMV-LJQANCHMSA-N 460.596 3.104 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 408662824 NRNVOKXPNJRELK-FJFAMUBHSA-N 472.541 3.204 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408664489 ZSAOEGHASZHQPX-CQSZACIVSA-N 478.332 3.285 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)c(C)c2)cc1 408674604 CECKEVGCXQHYKU-UHFFFAOYSA-N 455.536 3.285 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1cccs1 408783552 OQEQHMNEEXALCL-MBGNVJMVSA-N 471.604 3.299 0 40 JGAB COC(=O)C(=Cc1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(OC)c1)C(=O)OC 409071774 IDTKDQMPSLYXRH-UHFFFAOYSA-N 479.279 3.464 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1 409158847 ZEFLLBFQEWYOAV-UHFFFAOYSA-N 465.320 3.303 0 40 JGAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O 409209877 GOBQYEVGYHIGKT-FBWGLTFQSA-N 472.313 3.291 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3C)c2)C[C@](O)(COc2ccc(C)cc2)C1 585273101 ALMQXMGEPDAOJZ-MUUNZHRXSA-N 492.620 3.053 0 40 JGAB CC1(C)O[C@@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H]([C@H](O)C(N)=O)[C@H]2O1 2049251920 POEMTCLZQNBMEZ-DQUFFZNGSA-N 489.568 3.129 0 40 JGAB O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccccc1 887502 USIKDEABZZSTIT-UHFFFAOYSA-N 480.981 3.400 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(F)cc5F)C4)nc32)cc1 1334072 IKURXJVWPCFLHJ-MRXNPFEDSA-N 464.476 3.169 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2N)c1 3274232 BBIXGJZQVCFWRG-UHFFFAOYSA-N 488.639 3.037 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1F 3319909 XGMNHIAZLBQSGB-UHFFFAOYSA-N 453.967 3.472 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NC(=O)NCc1ccco1 3501895 MCJBLAJASJENOM-UHFFFAOYSA-N 466.494 3.295 0 40 JGAB COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nc3ccccc3c2=O)cc1OC 3520028 WMTQDHUJEQGBOZ-UHFFFAOYSA-N 473.514 3.258 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6227222 MVYDBNIYIHTHPZ-FJWZAKCXSA-N 478.570 3.124 0 40 JGAB Cc1ccccc1OCC(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 9064496 WMCDWILWTUDVHR-UHFFFAOYSA-N 459.440 3.293 0 40 JGAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9128068 CADKJXDEJKMNSZ-QGZVFWFLSA-N 472.563 3.494 0 40 JGAB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4c(Cl)cccc4N4CCC[C@@H]43)C2=O)cc1OC 9129032 GRVOKYIDLVDHBQ-BWKNWUBXSA-N 483.952 3.190 0 40 JGAB O=C(CSc1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1)Nc1ccccc1F 9369159 IILKXDOWYOIGKZ-UHFFFAOYSA-N 485.522 3.314 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNc1ncnc2c1cnn2-c1ccc(F)cc1 9513541 AYFJLPMCEGYJSL-UHFFFAOYSA-N 454.531 3.395 0 40 JGAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)NN4C(=O)NC5(CCCCC5)C4=O)o3)cc2C1 9730400 ORCSFVNYCYOJST-GFCCVEGCSA-N 475.596 3.301 0 40 JGAB CCCCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21 9948525 NZFGBDNCQDRUMQ-QFIPXVFZSA-N 476.323 3.305 0 40 JGAB C[C@@H]1Cc2cc(C(=O)OCc3nc4ccccc4c(=O)n3Cc3ccco3)ccc2N1S(C)(=O)=O 10980820 IMLNRBSHUOXPPU-MRXNPFEDSA-N 493.541 3.105 0 40 JGAB CCn1c(CSc2nnc(-c3ccccc3OC)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21 11195975 KZDDWDPCFRZDQL-UHFFFAOYSA-N 486.623 3.403 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)C1 11915775 PXBMYZAQIGPBTF-INIZCTEOSA-N 470.526 3.045 0 40 JGAB Cc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1 11998645 PBRUFBVCFKEKFP-HSZRJFAPSA-N 469.607 3.265 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NCC(=O)N1CCN(Cc2ccccc2)CC1 12590373 QIGWBJYULKXIHP-UHFFFAOYSA-N 482.625 3.077 0 40 JGAB Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 12708748 JNTBXEAYRANSCD-JSRFKQPZSA-N 475.586 3.158 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)sc2c1CCCC2 12987469 MXVVFCOKXACUDO-CQSZACIVSA-N 472.548 3.352 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1 13031867 MGMQXDWJJHBNOS-UXHICEINSA-N 455.624 3.484 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)cc1 13041141 PZMNTDZVSUOTJS-UHFFFAOYSA-N 492.619 3.038 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)Cn2c(C)nc3scc(-c4cccs4)c3c2=O)ccc1C 13110115 KDHGPQZNCBRRQI-UHFFFAOYSA-N 488.616 3.350 0 40 JGAB CC[C@@H](C)N(CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)[C@H](C)CC 13561512 SCEMPILNCKZZCG-IAGOWNOFSA-N 475.037 3.446 0 40 JGAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1C 14168227 XDROIZBMTXTAHU-XMMPIXPASA-N 492.645 3.160 0 40 JGAB C[C@@H]1Cc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C(C)(C)C)cc4)C3=O)ccc2N1S(C)(=O)=O 14198544 AUMJFHYDZTXSLH-DXPJPUQTSA-N 497.617 3.345 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCOc1ccc(C(C)(C)C)cc1 14374365 KOYLAQGWPABTTN-UHFFFAOYSA-N 476.595 3.421 0 40 JGAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1 15590326 IYPHMAFBCBGKMN-UHFFFAOYSA-N 468.531 3.175 0 40 JGAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15612365 MEJKSSHOWDRRIA-SFHVURJKSA-N 464.559 3.292 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1C 16638649 QMIHOHOZFLCWPK-UHFFFAOYSA-N 466.563 3.162 0 40 JGAB COc1cc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)cc(OC)c1OC 19625915 UDDHQXIMPZISOU-UHFFFAOYSA-N 457.512 3.247 0 40 JGAB biogenic,in-vitro C[C@@H]1Oc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc2N(C)C1=O 19796695 WYTDVLFRTCLMMI-ZDUSSCGKSA-N 476.514 3.179 0 40 JGAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccco1 19818110 USOKDXWCFCIGTB-PKTZIBPZSA-N 472.545 3.003 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 19818532 RRPHZHNYCUWKBK-DHIUTWEWSA-N 497.548 3.214 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCCn3ccnc3)c3nc4ccccc4n32)cc1 19819477 UCRFZBOXZNFRKW-JOCHJYFZSA-N 486.532 3.416 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCc2ccccc2C1)OCO3 20080809 TWTMTIBWFXMYFQ-AREMUKBSSA-N 492.539 3.439 0 40 JGAB COc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1OC 20582676 YGPIULQBLNFCGB-UHFFFAOYSA-N 472.548 3.030 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)s1 21760583 VMNQHIZHQCTQGX-UHFFFAOYSA-N 488.012 3.430 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1OC 21884558 NDDBTDWZZZFEAR-UHFFFAOYSA-N 491.573 3.106 0 40 JGAB COc1ccc(-c2noc(CNC(=O)COc3ccc(I)cc3)n2)cc1OC 22257918 HGXKAWIGQABPOO-UHFFFAOYSA-N 495.273 3.054 0 40 JGAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)C[C@@H](C)O1 22297896 CPGUXYZYRIRXKD-GASCZTMLSA-N 480.546 3.394 0 40 JGAB COc1ccc(C)cc1-c1csc(NC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)n1 29324018 MFLLOTQOHKASBA-GOSISDBHSA-N 453.499 3.325 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)NCC(C)(C)N4C[C@@H](C)O[C@H](C)C4)c(=O)c23)cc1 31626812 PMBFVRKOPIDOJZ-QZTJIDSGSA-N 468.623 3.437 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(C)c2C)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640284 NVZOUYTVHKOTBJ-MJGOQNOKSA-N 459.593 3.026 0 40 JGAB CN(CCOc1ccc(Br)cc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 32811031 ALFSKSSRJIPMBH-UHFFFAOYSA-N 453.358 3.275 0 40 JGAB CCCn1c(=O)n(CC(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c2ccccc21 32912016 DMNZXGIQKGPWBW-UHFFFAOYSA-N 455.946 3.243 0 40 JGAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1 32935183 FGPJJJNHYOYEFM-UHFFFAOYSA-N 463.321 3.445 0 40 JGAB CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)C1 38139816 DBRXOUCRJQVYJQ-BATIUFMWSA-N 470.606 3.353 0 40 JGAB biogenic,in-vitro Cc1ccc(CN(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H]2CCc3ccccc32)cc1 48290766 HAWCTOYFIIGAHK-VWLOTQADSA-N 463.603 3.448 0 40 JGAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)cc1OC 57486463 ZQXBEMDWDQFSGZ-UHFFFAOYSA-N 453.886 3.200 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(-c3ccccc3F)c(=O)c3sccc31)CCO2 57490535 SDWLEASJQMAIIN-UHFFFAOYSA-N 451.479 3.087 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(C)n(-c3cccnc3)c1C)n2CCC 58157760 TVCFHGFXKDUCSJ-UHFFFAOYSA-N 478.553 3.256 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1 67218668 HMBXHSRPLNEHMS-UHFFFAOYSA-N 471.560 3.185 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1nc2ccccc2s1 67219215 OOAPLPJRWFYBRU-UHFFFAOYSA-N 469.486 3.461 0 40 JGAB Cc1cc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2C)ccc1Br 67322818 ZXKLFIQKSLIMEI-UHFFFAOYSA-N 472.299 3.277 0 40 JGAB O=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)N1CCN(C(=O)[C@H]2CCCO2)CC1 69551195 VZNINRXSHFQOQS-MRXNPFEDSA-N 490.404 3.373 0 40 JGAB CSCC[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 138784068 HMPHFUHVSYTGHG-CWWTXRBRSA-N 490.625 3.296 0 40 JGAB CC(C)C[C@H](C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)N1Cc2ccccc2C1=O 206237748 KQEURCRREACCRE-FGZHOGPDSA-N 460.534 3.253 0 40 JGAB O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223065504 ZEQXYLSBHGLCIS-MUUNZHRXSA-N 485.628 3.318 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224021944 SLKHOJDLADKWFO-XPWALMASSA-N 483.609 3.060 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 224085994 PCKBMYDNTUDOCN-NRFANRHFSA-N 473.639 3.259 0 40 JGAB O=C(COc1ccc2ccccc2c1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224340925 CVJKWKRGCIGUMD-UHFFFAOYSA-N 454.548 3.198 0 40 JGAB CC[C@H]1CCCCN1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225440879 ZYXIIRUCNKUUAV-NRFANRHFSA-N 465.660 3.183 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225515674 XSQHVTRWAPMPEV-IBGZPJMESA-N 454.552 3.104 0 40 JGAB CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 225963982 PHCWZGBVWRGVRK-QHCPKHFHSA-N 479.558 3.172 0 40 JGAB Cc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225999128 QZMHDKDUEQYUCQ-UHFFFAOYSA-N 462.019 3.310 0 40 JGAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257214014 CKDHENYJMGUZKU-XMMPIXPASA-N 454.502 3.079 0 40 JGAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)Cn3ncc4ccccc4c3=O)C2)o1 257215247 CPGZCRGXTOTFQC-FQEVSTJZSA-N 458.518 3.390 0 40 JGAB COc1ccccc1-c1cccc(C[C@]2(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CCCO2)c1 257232419 GKTUDEPZBQPOTL-MHZLTWQESA-N 494.613 3.460 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1cccnc1 408526992 CYNAEAVGPCYENG-UHFFFAOYSA-N 457.939 3.182 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408673696 XPCIIMAWXIOAKX-QMMLZNLJSA-N 474.513 3.499 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408952777 VUOCGNSWDKGEMS-CFINBHSISA-N 460.964 3.132 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1OC 409061844 IXZGFUZAIVMICT-WAUWHALJSA-O 464.929 3.373 0 40 JGAB O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1)N1CCOCC1 409221797 VFKXELMOGBXOQB-NDENLUEZSA-N 490.343 3.324 0 40 JGAB CSCC[C@H](NC(=O)c1c(-n2cnnn2)sc2c1CCC2)c1nc2ccccc2n1C 524732971 HHKJNUANAKNKSE-HNNXBMFYSA-N 453.597 3.323 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCn2ccnc2C)Cc2cc(F)c(F)cc21 643581662 ZQVQHLSENSKTLQ-UHFFFAOYSA-N 461.557 3.357 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(=O)C(F)(F)F)CC2 1568142 MCHADYPYCJQLMV-CQSZACIVSA-N 453.413 3.414 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1OC 2315642 AODVZBVELBYJCO-CNSVBDKNSA-N 468.962 3.460 0 40 JGAB Cc1ccc(Nc2nnc(SCC(=O)NC(=O)[C@H]3COc4ccccc4O3)s2)c(C)c1 3309558 YDESRPQOHNQZDZ-QGZVFWFLSA-N 456.549 3.473 0 40 JGAB CCOc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1 3445514 ONZXXCIRFYHNMZ-ROJDOSBLSA-N 466.943 3.043 0 40 JGAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCO2 6144271 MVIGXSTZAJKXQE-CYBMUJFWSA-N 474.516 3.462 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)c1ccccc1 9119866 PYDWJUFRRXINNH-JPYJTQIMSA-N 470.529 3.279 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9253535 SRZFKUAAHOHMIB-OAHLLOKOSA-N 455.898 3.169 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9257265 WYGWARNNOYOQFF-HNNXBMFYSA-N 492.648 3.234 0 40 JGAB COc1ccc([C@@H]2OCCn3c(-c4ccc(C)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 9348755 KDAMXLLRWCDLPX-DEOSSOPVSA-N 461.518 3.151 0 40 JGAB O=S(=O)(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)c(F)c1 9373430 WMVIZBZNQNVLSM-UHFFFAOYSA-N 485.461 3.412 0 40 JGAB Cc1sc2nc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 9376894 TUPLGUZDOJJCJV-UHFFFAOYSA-N 468.608 3.370 0 40 JGAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(C(=S)Nc2ccc(I)cc2)C1 9404998 COWCSXJCNJCZDF-QWHCGFSZSA-N 451.333 3.269 0 40 JGAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12 9443809 LYTKXTDKKRJODB-KBPBESRZSA-N 461.565 3.355 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9631747 QRQZOMKOAJEQFO-UHFFFAOYSA-N 482.942 3.181 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 9714973 OCLCVXKCRYJOJM-UHFFFAOYSA-N 465.380 3.124 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccc(OC)c2OC)c(OC)c1 9905441 LVVKLFMPFJBTHK-HXUWFJFHSA-N 451.483 3.240 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)c1 9963754 YDFXIELTOARGHN-QFIPXVFZSA-N 492.617 3.315 0 40 JGAB C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C(N)=O)c2C1 11617390 LLWHGVNKERWYDF-AWEZNQCLSA-N 461.609 3.399 0 40 JGAB COc1ccc(CCNC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)cc1OC 12003611 RGKJANOZUMWYBQ-UHFFFAOYSA-N 480.970 3.032 0 40 JGAB CCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)Nc4ccc(OC)cc4)nnc3c2=O)cc1 12415496 JFEYWHQRLGFAJT-KRWDZBQOSA-N 461.522 3.495 0 40 JGAB COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC(=O)O)CC1 12481471 PIOUPLBKRPATKP-GOTSBHOMSA-N 495.620 3.226 0 40 JGAB biogenic,in-vitro Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)ccc2C)c1 12508093 POWQSOHADLUEKY-OYRHEFFESA-N 481.574 3.384 0 40 JGAB CN(C)c1nc2cc(C(=O)OCC(=O)NC[C@H]3COc4ccccc4O3)sc2n1-c1ccccc1 12520827 XWAHRKPNDJZGQJ-KRWDZBQOSA-N 492.557 3.266 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2nnc3nc(C)cc(C)n23)ccc1C 12632624 TVQSITZBROBMMT-INIZCTEOSA-N 476.628 3.199 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3nc4ccccc4[nH]3)CC2)c(C)c1 12790032 DIAZMFDRASTQDH-UHFFFAOYSA-N 454.596 3.248 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN(c3ncccn3)C2)sc2c1CCCC2 12813573 HVNNIJNFGGUQDT-CVEARBPZSA-N 486.594 3.380 0 40 JGAB O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 12876733 XUUCDQJUFHKFMP-HSZRJFAPSA-N 486.590 3.008 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)c1C 12883461 VEUBPQTVFFJMAC-HXUWFJFHSA-N 450.004 3.107 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(Br)cc4)CC3)CC2)c1 12934086 KKQAHVZWLANDSS-UHFFFAOYSA-N 491.407 3.216 0 40 JGAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13085318 GJLCKQKKHICCQX-NRFANRHFSA-N 472.973 3.209 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1 13085576 MJAQFBNETDOEHQ-UHFFFAOYSA-N 478.578 3.436 0 40 JGAB O=C(NCC(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13150838 WLRVCSPSAIBMLI-NFBKMPQASA-N 484.622 3.071 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc(F)cc1 13501297 UERHNLOMSQXPKL-UHFFFAOYSA-N 452.461 3.428 0 40 JGAB CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 14184589 KLQZOUNBTHDXRD-UHFFFAOYSA-N 476.780 3.108 0 40 JGAB CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 15959910 AWHFYSBANOKGMC-CSODTCANSA-N 469.623 3.074 0 40 JGAB biogenic CCn1cc(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839137 CKJXTUQOOUPTHG-UHFFFAOYSA-N 455.562 3.425 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(OC)cc2)cc1 19898457 GQGPJHXRCORNTL-HSZRJFAPSA-N 475.501 3.465 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 20047385 VFPBZNHICQUHPK-OAQYLSRUSA-N 458.580 3.476 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(OC)cc1 21500530 VSELKGOPJKWOFQ-GMAHTHKFSA-N 464.518 3.224 0 40 JGAB CSc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250495 TZNBULYCBKXRIA-HNNXBMFYSA-N 485.027 3.339 0 40 JGAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(C(=O)c3ccccc3Cl)CC2)C1=O 23908806 LORORBCJWIUPFQ-DEOSSOPVSA-N 466.925 3.269 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nc3ccccc3c(=O)n1CC(N)=O)CC2 23983353 OLNWAMAFXNZAIB-VWLOTQADSA-N 490.585 3.108 0 40 JGAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 24227120 LGMWBNSQVNJUSC-MBSDFSHPSA-N 479.606 3.043 0 40 JGAB Cc1ccc(/C(NCCc2cnc[nH]2)=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 25180420 GRHZDTYRCLGGGF-FMQUCBEESA-N 494.349 3.307 0 40 JGAB O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)C1CCN(c2ccc3nnnn3n2)CC1 25539436 IOQSCGKWBVTCML-NRFANRHFSA-N 466.549 3.165 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)COc2ccccc2OC)cc1 26963251 UTGSYCCIPKJRGH-UHFFFAOYSA-N 481.501 3.260 0 40 JGAB COc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30862542 RLPIDEQOMRXKRB-QHCPKHFHSA-N 458.624 3.419 0 40 JGAB CC(C)C[C@H](C(=O)NCCc1cc(Cl)c2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O 32854717 PCOFSZAZDOIZBU-LJQANCHMSA-N 456.926 3.481 0 40 JGAB O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2ccc(O)cc2)cc1 32910714 CPWVPRQJKBQRBC-UHFFFAOYSA-N 453.516 3.437 0 40 JGAB Cc1ccc(N(CCC(=O)N2CCN(c3ncccn3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 32958692 FIWLRLUNDAQXHT-UHFFFAOYSA-N 479.606 3.028 0 40 JGAB COc1cccc(NC(=O)c2nnn(Cc3nc(-c4cc(OC)c(OC)c(OC)c4)oc3C)c2N)c1 33169937 ZOXXJSSYACXAEE-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB COc1ccc2c(c1)cc(C(=O)NCCSCc1nc3cc(OC)c(OC)cc3c(=O)[nH]1)n2C 36359979 JJVNMBDTKIXENX-UHFFFAOYSA-N 482.562 3.104 0 40 JGAB Cc1nn2c(nc(N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c3ccccc32)c1Cl 40135282 VPYVDMZOGOAQPX-UHFFFAOYSA-N 466.954 3.115 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccccc4OC)no3)c2=O)cc1 48985844 GTIYMRUOAXXCJK-UHFFFAOYSA-N 476.514 3.389 0 40 JGAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(CC)cc3)NC(=O)N2)CC1 57415241 OXNAVZYAQUYVHA-RUZDIDTESA-N 478.593 3.251 0 40 JGAB CN(C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)C1CCN(CCc2ccncc2)CC1 62594984 CODCVLQOOWFTDB-IBGZPJMESA-N 485.426 3.363 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCOCC3)c2C1 68206772 WOFDUHKNOLSGSH-UHFFFAOYSA-N 494.979 3.366 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 72191536 OQAPRGCWMKAWSB-CQSZACIVSA-N 483.550 3.227 0 40 JGAB CCOc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 89270098 LEMFFEJNWHFTFP-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB COc1ccc(C2=C[C@H](c3cc(OC)c(OC)c(OC)c3)n3nc(CCCO)nc3N2)cc1OC 100892513 ZRZPXVJTYUTDOR-GOSISDBHSA-N 482.537 3.302 0 40 JGAB CCOC(=O)C1=NN(C(=O)Nc2ccccc2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100914086 YPCUATVOJGYEHQ-NVXWUHKLSA-N 474.395 3.030 0 40 JGAB CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc5c(c4)OCO5)no3)C2=O)cc1 101262493 LXCOFKSZAUTVQD-UXHICEINSA-N 460.450 3.082 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl 101355670 WLKRXZPXLZNFIR-BQFCYCMXSA-N 462.930 3.196 0 40 JGAB aggregator CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 104846298 RGVALNJUNIEDNE-NLJXWPIHSA-N 465.509 3.057 0 40 JGAB C[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668357 HUVRNIGOTNDFAV-LBPRGKRZSA-N 459.351 3.408 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223884075 FJZKOSOPYYIZES-QGZVFWFLSA-N 493.576 3.207 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 224400234 CYKSRTHOFILAFB-UHFFFAOYSA-N 468.597 3.070 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224568046 KVCUTBSXOZPOHU-FQEVSTJZSA-N 496.029 3.058 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(F)c(F)c1 224665293 WEUAICRSGYHDML-UHFFFAOYSA-N 451.539 3.033 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224986104 LLCAZDRVRCQHHX-OAQYLSRUSA-N 485.650 3.361 0 40 JGAB COc1ccc(C(=O)N2CCS/C2=C/c2nc3ccccc3n2C)cc1S(=O)(=O)N(C)C 225235403 OQQLKENDHXASAX-KGENOOAVSA-N 472.592 3.020 0 40 JGAB COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1OC 225924174 YGTGNISEHOFQNE-UHFFFAOYSA-N 490.622 3.389 0 40 JGAB COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]21)C(=O)OC4 253374245 LQLBJBHPDHBGLH-ZWQVNZBASA-N 476.566 3.095 0 40 JGAB endogenous,in-man COc1cccc(S(=O)(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 257219959 DIZFTDCWXNAAMM-NRFANRHFSA-N 452.960 3.074 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@H]1c1ccccc1 257296342 RCJHWXAERUCYQM-HFMPRLQTSA-N 481.984 3.084 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1 408651000 CQIILQUYZQSQCX-LJQANCHMSA-N 452.507 3.405 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1 408655981 DXGXDAJXUMIJAV-UJUVCNOISA-N 477.517 3.366 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 408657854 PMIBBQBORXJABX-LJQANCHMSA-N 452.507 3.405 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408659427 JQYLGJINCKMLHY-RCQCCBJZSA-N 472.541 3.149 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1 409169401 QGFAAVXPNPKISS-UHFFFAOYSA-N 489.985 3.075 0 40 JGAB O=C(c1ccccc1O)N1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)CC1 1124055888 BOPZWNLDMOYBMP-VWLOTQADSA-N 461.587 3.386 0 40 JGAB Cn1ccc2cc(C(=O)N3CC[C@@]4(CCc5nnc(C(=O)NC6CCCC6)n5CC4)C3)ccc21 2055785098 DPVUBHJOAWLYNM-AREMUKBSSA-N 460.582 3.311 0 40 JGAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 798831 YNQWQLHDHDWWLB-UHFFFAOYSA-N 483.981 3.175 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)N1CCc2ccccc21 901918 XKJUVLNQHPELPO-UHFFFAOYSA-N 470.576 3.203 0 40 JGAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c(=O)oc12 902009 STAPZLNKCDSKDB-UHFFFAOYSA-N 456.520 3.475 0 40 JGAB COc1cc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(F)c4)C3)n2)cc(OC)c1OC 1364034 KXVVMMCGQDOPEB-CQSZACIVSA-N 477.514 3.470 0 40 JGAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](CSCc1ccccc1)C(=O)O 2120769 MXFWCABIXMEJFQ-FQEVSTJZSA-N 453.516 3.163 0 40 JGAB biogenic COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 2192451 YUTYGXICBVJTEI-KRWDZBQOSA-N 477.317 3.339 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O 2638711 GNXDBHQNAUJXMC-UHFFFAOYSA-N 487.994 3.491 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)NCC(F)(F)F)nc3c2)cc1 2662654 YVEARAQCEFOOGB-UHFFFAOYSA-N 475.470 3.408 0 40 JGAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 3379484 VVPSKCSMQYZZOJ-FQEVSTJZSA-N 487.512 3.119 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc21 3586487 RDKYAGMDYHNAPR-UHFFFAOYSA-N 457.889 3.475 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccco3)n1CC(C)C)n2C 8710156 KSCFEIZYOIDHPF-UHFFFAOYSA-N 457.560 3.023 0 40 JGAB Cc1c(C)c2cc(Cl)c(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2oc1=O 8877171 PMQXLCHLRAWBHW-CVEARBPZSA-N 454.910 3.250 0 40 JGAB biogenic COc1ccc(CN(C(=O)c2nc(SC(C)C)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8916977 FKTROVPBTXZFIJ-OAHLLOKOSA-N 470.016 3.469 0 40 JGAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9209318 JOCJAXJSFQXFDH-UHFFFAOYSA-N 475.586 3.109 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCN(c2ncccn2)CC1 9252509 BYCBIYCLPVKAJF-UHFFFAOYSA-N 453.572 3.274 0 40 JGAB COc1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N(C)C 9254664 GFJPFGYYQNIYTM-UHFFFAOYSA-N 457.508 3.352 0 40 JGAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9256575 MLCKKNHBXKHBFS-UHFFFAOYSA-N 479.558 3.318 0 40 JGAB NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1 9425552 JIPOVSJFHORWFT-NSHDSACASA-N 455.820 3.215 0 40 JGAB O=C(COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)NC12CC3CC(CC(C3)C1)C2 9492800 KEVOMHUMRGBAMD-FNDAFHBDSA-N 472.582 3.345 0 40 JGAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(Cl)c4)n3N)[nH]n2)cc1 9541950 ZBSTXJCJBDWLED-UHFFFAOYSA-N 455.931 3.442 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748165 POCXJJPCDRMNFT-IBGZPJMESA-N 461.559 3.131 0 40 JGAB C[C@H](CNC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1nc2ccccc2n1C(F)F 9800107 VPUOIUAXTIPHFZ-OAHLLOKOSA-N 495.527 3.390 0 40 JGAB COc1cc(OC)cc(C(=O)N(c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)c1 9834070 KLXRNNZABGGVQB-INIZCTEOSA-N 452.326 3.424 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(CCc4cccs4)C3=O)[C@@H](c3ccco3)C2)cc1 9948774 JOPUCIVPIXKWSB-HXUWFJFHSA-N 490.541 3.361 0 40 JGAB C[C@@]1(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)CCS(=O)(=O)C1 11069777 MLLPEGSKSUVUCJ-JOCHJYFZSA-N 495.692 3.237 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 11381654 JXHJXCUXRLIMAE-SFHVURJKSA-N 486.642 3.157 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cc(C)ccc3C)n2)cc1 12480468 VMRAIOWPEFKMIQ-UHFFFAOYSA-N 462.554 3.058 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2F)sc(C(C)=O)c1C 12636844 CAIBPMZPMOBAAT-UHFFFAOYSA-N 463.516 3.281 0 40 JGAB Cc1cccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 12684081 DXISLMLHMMOBMJ-UHFFFAOYSA-N 461.565 3.237 0 40 JGAB Cc1ccccc1C(=O)NCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 12791573 LROXEDCPIMEKTB-PDGQHHTCSA-N 457.939 3.231 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4c(c3)OCCO4)CC2)c(C)c1 12816739 XEYPAXGUUYOSBL-UHFFFAOYSA-N 472.607 3.442 0 40 JGAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)NC(=O)c3ccc[nH]3)[C@@H]2c2cccs2)cc1 12817705 FUMXITAEEGETMI-HTAPYJJXSA-N 465.531 3.369 0 40 JGAB O=C(NCCN1CCOCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 12862328 IQZHTIPUORTZGV-HSZRJFAPSA-N 459.999 3.176 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C1=O 12973996 YPYAUTFMMJYYFH-BSEYFRJRSA-N 469.563 3.455 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12974401 ZGFHOIBFNSYQBU-MOPGFXCFSA-N 482.071 3.443 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2ccc(Br)c(C)c2)cc1 12993520 GECCMNVJBQAAPB-FQEVSTJZSA-N 453.402 3.418 0 40 JGAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13030061 MIMPCKHBWCDEDI-DFBJGRDBSA-N 479.556 3.378 0 40 JGAB C[C@@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc2S1 13038148 RNMIWYJFUANJNZ-QGZVFWFLSA-N 463.600 3.050 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)CC(=O)Nc3ccc(C)cc3)nc12 13069196 JJYPUZLFUVSJFM-UHFFFAOYSA-N 450.568 3.427 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 13075343 QNKVTXPQQJQUGU-UHFFFAOYSA-N 493.651 3.371 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 13095783 PRURBUURYRFUHR-MDRMPYQZSA-N 493.585 3.050 0 40 JGAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1OC 13504032 RXIVEFIPQRFYFZ-JOCHJYFZSA-N 454.550 3.496 0 40 JGAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13507285 PRZFZQMWKURXAX-RUZDIDTESA-N 488.544 3.440 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13508955 PPYBHHQDKDXKNF-RUZDIDTESA-N 457.534 3.277 0 40 JGAB Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)NC[C@H]3CCCO3)n2C)c1 13648345 OXYOPMUPMRNXLT-LJQANCHMSA-N 465.579 3.430 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(C(=O)CN(C)Cc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 14017678 MJAPSSPBLRHEOY-UHFFFAOYSA-N 488.636 3.012 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1 14402184 IROJSKFGFCCYHB-QFIPXVFZSA-N 483.569 3.064 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)Cc2ccccc2)cc1OC 15109125 BMYFJQPANCJHPK-NRFANRHFSA-N 487.556 3.011 0 40 JGAB Cc1cc(C)c(NC(=O)CSc2c(CC(C)C)cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1 15883664 QZVIJIZHNCNXEQ-UHFFFAOYSA-N 454.596 3.487 0 40 JGAB COc1ccc(NC(=O)[C@H](NC(C)=O)C(C)C)cc1S(=O)(=O)Nc1ccccc1Cl 15897946 IUMSQYFQMPRBBC-LJQANCHMSA-N 453.948 3.249 0 40 JGAB NS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(CN3CCCCC3)cc2)c1 16507887 DHKVJKCQYSBYJK-UHFFFAOYSA-N 466.401 3.012 0 40 JGAB N=c1n(CCN2CCOCC2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl 20101501 YKCJQTODYXVWGP-QGZVFWFLSA-N 465.381 3.001 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(F)c1 20416246 RVIJZDXXSNGPAH-UHFFFAOYSA-N 499.540 3.412 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccnn3C(C)C)c2)cc1 21275722 FQHRUEQIVVKLQR-INIZCTEOSA-N 486.550 3.457 0 40 JGAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCN3CCOCC3)c3ccc(OC)cc3)n2)cc1 22608581 JJTFGJRFCHTYNS-JOCHJYFZSA-N 497.621 3.161 0 40 JGAB CCc1ccc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 22914674 GFBMIKMINGODOP-QHCPKHFHSA-N 487.600 3.056 0 40 JGAB O=C(COc1ccccc1C(=O)NCCCn1ccnc1)Nc1ccc(Br)cc1 23238578 VCRXDPWXMGXCKL-UHFFFAOYSA-N 457.328 3.483 0 40 JGAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1F 23734315 WYNQYNDEYKTHMY-UHFFFAOYSA-N 484.509 3.077 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)cc1 27972072 PLNBDQXTHZWMFL-UHFFFAOYSA-N 462.531 3.164 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640090 PXEDHQBMCYAVNK-HKUYNNGSSA-N 489.619 3.034 0 40 JGAB O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32987850 LCOHUVRFINZURZ-UHFFFAOYSA-N 484.599 3.474 0 40 JGAB Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325658 RNLOYLMITHJKTG-SFHVURJKSA-N 453.520 3.242 0 40 JGAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 35400188 UFJKFLIJOQSEBA-UHFFFAOYSA-N 482.528 3.000 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)c(Cl)c1 38772677 ZWJNMRFBJRLYKY-UHFFFAOYSA-N 468.915 3.040 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(c3ccccc3O)CC2)cc1 61695611 YGDOIMITKCDLIZ-UHFFFAOYSA-N 488.588 3.134 0 40 JGAB O=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 71891330 IGTLRYRAHUCTQS-QGZVFWFLSA-N 464.485 3.254 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C 95350731 PAHSDNVAANVSJW-AWEZNQCLSA-N 488.031 3.101 0 40 JGAB O=S(=O)(NC1CCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1)c1ccccc1 95948791 ONUAGQOSZMFUDQ-UHFFFAOYSA-N 480.468 3.325 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)/C=C\c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 96557777 MLKRYPZNMAJTAL-MSUUIHNZSA-N 452.514 3.414 0 40 JGAB O=C(c1ccc2cc[nH]c2c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97111878 UGFNEPNOBRBBFY-JOCHJYFZSA-N 490.951 3.283 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)no1 100431564 HODQVFPJMNASCD-JWYANHGKSA-N 490.560 3.034 0 40 JGAB C[C@@]12N=c3s/c(=C/c4ccccc4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 100870405 IYVPFROPCLXBPX-LSEAVPMNSA-N 467.550 3.325 0 40 JGAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 102456365 BVUPYTUZTWSLRL-SLFFLAALSA-N 461.628 3.463 0 40 JGAB CC(=O)OCC(=O)[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924883 UOTZPHOHOBMUNX-MMIHEUQKSA-N 490.593 3.286 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222764973 XUYOJVKHTACGRZ-IBGZPJMESA-N 489.638 3.102 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 224048281 AYTDDLLICRWEJZ-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224328126 YBVWBLLSUUWQOH-NRFANRHFSA-N 466.987 3.477 0 40 JGAB COc1cccc(OCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 224371232 OVHZVYOSTXESLJ-UHFFFAOYSA-N 456.495 3.205 0 40 JGAB CCOc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1OCC 224453522 LZFHQLUYBTYBBX-UHFFFAOYSA-N 452.598 3.143 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccc(CN4CCCCC4)cc3)ccc21 224538850 YALYTBLRHKKQDS-UHFFFAOYSA-N 453.608 3.450 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224582184 SRSWQYGSLUXRBR-UHFFFAOYSA-N 494.057 3.343 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224624081 NRICTWXHNPLCHE-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224657350 YLMNAYCQIAQTIR-LJQANCHMSA-N 489.613 3.458 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225579150 FQCPBQSPRILQHX-RUZDIDTESA-N 493.629 3.147 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(Cc3ccc(F)cc3)S(C)(=O)=O)c2)cs1 226060520 DISXLBXRCZNARY-UHFFFAOYSA-N 478.571 3.400 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@H]4C(=O)NCc2ccccc2)cc1Cl 245230046 KSWINQPILWQBAS-ZDTQQCKLSA-N 491.975 3.216 0 40 JGAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260888537 BEXGXAKGJNDLQO-OCCSQVGLSA-N 459.351 3.104 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)ccc1OCC 408585896 KOODTIHBXLTRHE-UHFFFAOYSA-N 452.529 3.192 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 408667932 UFSKVGFPHIIUDF-WXPVWHAYSA-N 474.557 3.049 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1 408703178 PJFXBEZETGNTAE-UHFFFAOYSA-N 471.623 3.449 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccc(C)cc1 408821675 AAPPNBGHDLFAHN-XOYGFPHKSA-N 462.571 3.424 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408934820 DCXYLVNLJAOEHJ-VMOHIOPYSA-N 498.988 3.387 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 409391775 OQOQHDHIKGDFCL-UHFFFAOYSA-N 467.547 3.449 0 40 JGAB C[C@@]1(c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)c2)NC(=O)NC1=O 512332954 DFANFFMUNQWOMI-CLYVBNDRSA-N 470.529 3.385 0 40 JGAB COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccc(C)n(C)c4=O)cc1)N(C)CC3)OCO2 524730795 XMSSEDAHCGEDIH-NRFANRHFSA-N 475.545 3.455 0 40 JGAB biogenic COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1ccnc1C 585270153 ADJLFDOFQFDMPA-AREMUKBSSA-N 485.556 3.061 0 40 JGAB Cc1ccc(=O)n(CCCOc2ccc(CN3CCOC[C@@](O)(COc4cccc(F)c4)C3)cc2)c1 585280673 QXHMHJZCSNQWSV-MUUNZHRXSA-N 496.579 3.407 0 40 JGAB CC(C)CC(=O)N1CCCN(C(=O)COCc2nc3ccccc3n2C)CCNCc2ccccc21 643557102 CROLMNCWOMLZKD-UHFFFAOYSA-N 491.636 3.491 0 40 JGAB COc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1F 1565554428 ZOZAUZIZTWOACA-FIPFOOKPSA-N 489.547 3.196 0 40 JGAB CC1(C)O[C@@H]2[C@H](O1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]2[C@@H](O)C(N)=O 2049251923 POEMTCLZQNBMEZ-UDEADWOUSA-N 489.568 3.129 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1 914391 OKOGSOYWJWUVPR-HXUWFJFHSA-N 484.574 3.301 0 40 JGAB Cc1nn(C)cc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1 922476 FGIHUFDLUATRFN-HSZRJFAPSA-N 464.545 3.490 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 1032258 XPTUBBJCQFBLIR-DLBZAZTESA-N 466.275 3.002 0 40 JGAB COCCCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3428235 YCZKGDRMYCLFBD-UHFFFAOYSA-N 491.375 3.086 0 40 JGAB COc1cc2c(c(-c3c(O)c(OC)c(C)c4c3CCN(C(C)=O)[C@@H]4C)c1O)CCN(C(C)=O)C2 3847297 JXLUJRDFJZUXIE-CQSZACIVSA-N 468.550 3.461 0 40 JGAB biogenic O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12 4235880 OCYFKHYNRWKGTA-OAQYLSRUSA-N 461.518 3.268 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccccc1 4391619 ZKLZATDJQBCYSK-CBIIRDDDSA-N 470.554 3.188 0 40 JGAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6600996 DIYJMKWYHIXMFH-SFHVURJKSA-N 485.566 3.119 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2cccs2)cc1 8383628 SYHAZCZMRGYQNP-MRXNPFEDSA-N 453.472 3.335 0 40 JGAB Cc1c(C)c2c(OCC(=O)NCCCN3CCCC3=O)cc3c(c2oc1=O)CCC(C)(C)O3 8791710 SOUBUKREISYIOR-UHFFFAOYSA-N 456.539 3.021 0 40 JGAB biogenic COc1ccccc1[C@@H]1CN2C(=O)CN(CCCn3ccnc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8791849 FLINWPMWWVKSBV-KMRXNPHXSA-N 483.572 3.495 0 40 JGAB biogenic O=C(CCSc1ccccc1)NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 8882275 BLGOFXWFFBAYGV-UHFFFAOYSA-N 469.346 3.092 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c2c[nH]c3ccccc23)cc1 8899330 YEYIKEXPBYSEAF-FNZWTVRRSA-N 460.534 3.145 0 40 JGAB CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCSc1nc2ccccc2o1 9001558 RJAVCWCYWFJOSM-UHFFFAOYSA-N 476.562 3.383 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1 9427648 AUGSKELDNCLCDC-UHFFFAOYSA-N 477.608 3.449 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc2[nH]c3ccccc3n12 9493946 OKUNXMFVLDWJPK-UHFFFAOYSA-N 484.607 3.424 0 40 JGAB Cn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2scc(-c3ccccc3)c2c1=O 9507316 UZVWHASXHLURSU-UHFFFAOYSA-N 497.602 3.040 0 40 JGAB Cc1cc(C(=O)CSc2nnc(NCc3ccco3)s2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9515967 DOVGOOIIIDKRKN-CQSZACIVSA-N 466.610 3.496 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(c2ccccn2)CC1 9534747 DLDMNOAQDFLWFK-HXUWFJFHSA-N 482.585 3.099 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)C(O)(c3ccccc3)c3ccccc3)cc2)CC1 9556515 JMLJYXCGTHSXER-UHFFFAOYSA-N 487.556 3.476 0 40 JGAB CCOC(=O)c1sc(NC(=O)COC(=O)CCOc2ccccc2)c(C(=O)OCC)c1C 9715866 ZTNVOMJUQCPTQN-UHFFFAOYSA-N 463.508 3.361 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1 9899422 HKGSJSQIZVEOJJ-UHFFFAOYSA-N 464.547 3.094 0 40 JGAB CCc1ccc(-n2c(S[C@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 10088966 DWHJBAMMWJYYNS-YLJYHZDGSA-N 499.658 3.464 0 40 JGAB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)N3CCOCC3)c3ccccc3n2)cc1OC 10382898 VQHRXNYAEMPCQJ-INIZCTEOSA-N 450.491 3.323 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C(C)C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1 10922627 DIVUJWYVVYROEV-INIZCTEOSA-N 493.655 3.185 0 40 JGAB Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCc3ccc(Cl)cc3Cl)c2)n(C)c1=O 11692399 ANPXMEFCUVJVSU-UHFFFAOYSA-N 472.332 3.471 0 40 JGAB O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCCc1nc2ccccc2[nH]1 11758974 XNIYBBYDRBEADE-UHFFFAOYSA-N 455.312 3.061 0 40 JGAB C[C@@H](NC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)c1ccccc1Cl 12568236 SMIJKTFRDHWPRL-SJORKVTESA-N 454.958 3.435 0 40 JGAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c2cccs2)cc1 12785257 CQMHKNHZNMTYSG-RDGATRHJSA-N 477.542 3.458 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)cc1S(=O)(=O)N1CCCCCC1 12796168 IDNCKALKLJZNNL-QGZVFWFLSA-N 492.598 3.221 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCCC1 12812042 BMOORKWQPRBQTO-DUXBZUBYSA-N 490.622 3.110 0 40 JGAB O=C(N[C@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br 12885571 CULXILMIKWYFAP-SFHVURJKSA-N 497.436 3.437 0 40 JGAB CC(C)c1nnc(SCC(=O)NCc2ccccc2CN2CCOCC2)n1Cc1ccco1 12902173 VIQNTGSUJYXOGW-UHFFFAOYSA-N 469.611 3.284 0 40 JGAB COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1 13141201 JZFJYFBZMIEFIB-UHFFFAOYSA-N 488.484 3.438 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](CC)c3nnnn3C3CCCC3)cc2c1 13496023 SALGFBQEHYFIQM-QFIPXVFZSA-N 454.575 3.364 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccncc1 13567056 YTHOGJGVZHFQIP-UHFFFAOYSA-N 451.548 3.227 0 40 JGAB COc1ccc2c(C)c(CC(=O)/N=c3\[nH]nc(-c4ccc(Cl)cc4)[nH]3)c(=O)oc2c1OC 13609138 VHAPQVHJBOZFQS-UHFFFAOYSA-N 454.870 3.160 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccccc2Cl)cc1 13648279 HWWLLANLPXREDL-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccccc1)S(C)(=O)=O 13685908 GFCURAYHZOASOK-JOCHJYFZSA-N 466.563 3.195 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 13856929 LGVWVZTXOVQXJP-ZOCZBOFGSA-N 458.514 3.489 0 40 JGAB COc1ccc(-c2noc(Cn3nc(C)c(S(=O)(=O)N(C)Cc4ccco4)c3C)n2)cc1 14164350 ZBTJOLGYMBMLBL-UHFFFAOYSA-N 457.512 3.021 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 14246654 DTSWRPVNJVCHRI-JOCHJYFZSA-N 492.041 3.236 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 16000509 JKQWEZIXUYHPSK-UHFFFAOYSA-N 455.580 3.094 0 40 JGAB CSCC[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2[nH]1 16044904 RESSUOOYCSDXPK-DNVCBOLYSA-N 466.563 3.298 0 40 JGAB CCOc1cc(/C=c2\sc3nc(/C=C/c4ccc(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O 16742056 MKNCEQXSLNGEGZ-POGMTIRKSA-N 493.541 3.210 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2=O)c1 17100198 MVNNORINCXPYMG-JKSUJKDBSA-N 481.574 3.457 0 40 JGAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCSCc1ccc(Br)s1 18161445 LGGMPVYFUPLBLX-UHFFFAOYSA-N 457.371 3.019 0 40 JGAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1 19867964 LVJQFTTUBKIFGT-UHFFFAOYSA-N 492.041 3.239 0 40 JGAB COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1OC 20024833 MWRZAYPQHJMVGT-UHFFFAOYSA-N 470.547 3.121 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 20097757 VVLGUMIBCGKMLG-USXNREEHSA-N 487.597 3.302 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cccc(Br)c1 21955972 PQHSUKXEHMDARB-ZDUSSCGKSA-N 469.357 3.192 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1Cl 22248231 WTOPAHHRBPLTLV-NRFANRHFSA-N 491.013 3.031 0 40 JGAB CCN(CC)[C@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1cccc(OC)c1 22700787 ADVPSWBTWCBYAO-PZJWPPBQSA-N 479.668 3.357 0 40 JGAB COc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCC(C(N)=O)CC2)c1 22852442 OPYFYPNITISUJN-KRWDZBQOSA-N 453.524 3.052 0 40 JGAB CN(C)C(=O)[C@H]1CN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)c2ccccc2O1 23023355 TUEPFZJSXUDQOO-HXUWFJFHSA-N 455.511 3.286 0 40 JGAB COc1ccc(C[C@@H](NC(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(OC)cc2)cc1 23865935 VDHAIFUPLKWXFX-RCZVLFRGSA-N 486.634 3.003 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 24982908 GCVAGKOLFWWHSL-RLWLMLJZSA-N 493.585 3.268 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)C(C)C)c1 26566939 AEKUGJYOHWNBII-XMMPIXPASA-N 468.598 3.157 0 40 JGAB Cc1ccc([C@H](NC(=O)CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c2cccs2)cc1 27556663 BJWLSTGTBUQSSS-HJPURHCSSA-N 455.605 3.361 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nc(C)c(SCC(N)=O)s3)cc2)cc1 31798035 DWUPRIFBAROTSR-UHFFFAOYSA-N 490.632 3.415 0 40 JGAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@@H]2C)OCO4)cc(OC)c1OC(C)=O 31861691 ASBSTGZTKLVUCD-NYEJTYJQSA-N 471.506 3.177 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 44950047 UURJNFYDIVWHSB-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2(c3cccs3)CCCC2)CC1 56936092 BGOOJEDZPZOVPO-LJQANCHMSA-N 476.668 3.082 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1OC 57426763 QDXGTJDXQCBLCI-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57594932 DKAOWECQQVRSSY-QFIPXVFZSA-N 496.612 3.423 0 40 JGAB COc1ccc(N(C(=O)CCc2nc(-c3ccc(F)cc3)no2)[C@@H]2CCS(=O)(=O)C2)cc1 58244286 BKNXJWQURROEQA-GOSISDBHSA-N 459.499 3.037 0 40 JGAB COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2c(C)cccc2n1C 59866377 NZDALRGHFVDQIN-UHFFFAOYSA-N 450.539 3.043 0 40 JGAB CCCCN(C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1 67337008 NCQKLUDDDXMBAA-UHFFFAOYSA-N 491.658 3.075 0 40 JGAB CCOC[C@@]1(C(N)=S)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218186312 VCBBVBPZHIMCGZ-WSTZPKSXSA-N 453.969 3.317 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222739400 QXLZLYYRUXBHEY-QGZVFWFLSA-N 474.579 3.061 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222808458 SCIGMNSUSOFCHA-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@H]1C 222813464 AQJDRHIPFWGHMO-CQSZACIVSA-N 467.385 3.364 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222882510 KFAAAKJAYROUCV-SFHVURJKSA-N 491.629 3.486 0 40 JGAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323811 NBCPCALAQBSDBK-QFIPXVFZSA-N 460.596 3.441 0 40 JGAB CCOc1ccc(N(CCCC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 225012859 KOTHSBBLCGZRTQ-UHFFFAOYSA-N 461.584 3.107 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225371152 OFXUUFIVUVMCLK-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB S=C(Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCCC1 226008155 BMNVPIFVNSYJDQ-UHFFFAOYSA-N 481.670 3.259 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 226080109 PHZZGEHHXSOVMP-UHFFFAOYSA-N 494.997 3.494 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CCN2C)c1 257237616 HHIDEXZZYOPWRC-RUZDIDTESA-N 457.578 3.491 0 40 JGAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(C)CCN(c3ncccn3)CC2)c1 257340472 ZGHFPOYQBADUCD-OAQYLSRUSA-N 473.581 3.495 0 40 JGAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 260828297 NOCBXSRYBDYGSL-XMMPIXPASA-N 493.585 3.197 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260933505 HZFJKVOGQGEWPH-JTSKRJEESA-N 495.592 3.453 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 408558079 PPGNFCLVBJXREK-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c(C)c2)CC1=O 408652550 DINCVIPFYNFSMA-HOJAQTOUSA-N 474.513 3.418 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408662043 WWLCOUTWRMTZRZ-CQSZACIVSA-N 461.312 3.383 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662189 NHBJYDAAYXLYJH-AAGTZVQDSA-N 474.557 3.428 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408673697 XPCIIMAWXIOAKX-UIFIKXQLSA-N 474.513 3.499 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408951852 VBSQFVPNGOKAGR-IYMWYRQMSA-N 498.988 3.387 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OCC(N)=O 409203616 ZIFOJSAOTDVIKU-NDENLUEZSA-N 483.546 3.187 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCO 409367262 OVEHZMPSOOLXCT-UHFFFAOYSA-N 496.210 3.055 0 40 JGAB C[C@H](c1ccc(F)cc1)N(C)CC(=O)N1CCN(C(=O)CN(C)[C@H](C)c2ccc(F)cc2)CC1 514858986 QVYSVWLZOYEHFF-WOJBJXKFSA-N 472.580 3.321 0 40 JGAB Cc1ccc(OCC2(O)CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)c(C)c1 585281541 LBOMGGIHKWIEJP-UHFFFAOYSA-N 454.611 3.420 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cc1OCC 596320873 JLOXFUYZLYVSBK-UHFFFAOYSA-N 463.538 3.447 0 40 JGAB COC(=O)C[C@@H](c1cccc(OCc2cccnc2)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419589 HURCLHILGBQZKS-QHCPKHFHSA-N 488.544 3.497 0 40 JGAB O=C(Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1)N[C@H](CO)Cc1ccc(O)cc1 1674111903 YSBHQRNOJCGENV-QFIPXVFZSA-N 458.522 3.014 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3cccnc3)CCOc3ccccc3C(=O)N[C@H]2C1 2037978469 XULPYMZQZIHYBM-VWNXMTODSA-N 450.583 3.113 0 40 JGAB Cn1ccc2cc(C(=O)N3CC[C@]4(CCc5nnc(C(=O)NC6CCCC6)n5CC4)C3)ccc21 2055785099 DPVUBHJOAWLYNM-SANMLTNESA-N 460.582 3.311 0 40 JGAB Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1 1420463 GHZICLNMCAASGQ-KRWDZBQOSA-N 479.562 3.365 0 40 JGAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1OC 2631721 KIXXLLOAFWVYCV-UHFFFAOYSA-N 468.418 3.073 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2csc(-c3ccccc3)n2)cc1 2648096 LIWNXQLINKFTCK-AWEZNQCLSA-N 459.549 3.179 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2)cc1 3277384 NTCQEOLBEAYTPF-UHFFFAOYSA-N 481.574 3.467 0 40 JGAB COc1ccc(CCNC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC 3363525 VAESGKZSLLQFGP-UHFFFAOYSA-N 486.528 3.467 0 40 JGAB CCn1cc(C(=O)N(C)Cc2cccs2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 3411497 KNRASCVQVOXIKT-UHFFFAOYSA-N 470.570 3.163 0 40 JGAB CCC(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 5945964 CPTSZTRKCRVBPT-UHFFFAOYSA-N 464.595 3.272 0 40 JGAB O=C(O)CCN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 8760509 HDCAUNNRGSACOI-GOSISDBHSA-N 452.532 3.321 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(Cn2cccn2)cc1 8881516 FRXHYTFIZVAREZ-NRFANRHFSA-N 460.987 3.204 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCOc2ccccc2C)c1 9126975 LUNVBOIYMKAIMX-UHFFFAOYSA-N 475.611 3.270 0 40 JGAB O=C(COc1ccccc1Cc1ccccc1)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1 9221243 UHQGCZRGUQILPP-QHCPKHFHSA-N 450.560 3.267 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1c(C)cccc1C 9260616 XZOPRTJVHRMTSN-UHFFFAOYSA-N 467.551 3.304 0 40 JGAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)sc(OC(=O)CC)c1C 9404829 PIPWPGHVYXYFMZ-UHFFFAOYSA-N 478.548 3.462 0 40 JGAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)Nc1nccs1 9409855 JTKKGADEDVUODQ-KHYOSLBOSA-N 476.649 3.368 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c1 9608485 LQEAHESSVSCSCW-GOSISDBHSA-N 458.565 3.381 0 40 JGAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9663133 SRMVJYPWDQENSE-UHFFFAOYSA-N 493.564 3.156 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc2c(c1)OC1(CCCCC1)O2 9672581 ABONTYSCJVWDNO-XMMPIXPASA-N 493.560 3.183 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O 9701174 BYKBORLHRXYNSU-UHFFFAOYSA-N 465.289 3.421 0 40 JGAB COc1ccc(-c2noc(COC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCN43)n2)cc1OC 9717157 KJPZCYAZPWJBAA-QGZVFWFLSA-N 450.451 3.032 0 40 JGAB CCCCn1c(CN2CCC[C@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 9914931 ZCQBDKKTULWVDJ-NRFANRHFSA-N 460.582 3.410 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)o1 9953882 LJOSTVKWMIWCKN-UHFFFAOYSA-N 498.586 3.416 0 40 JGAB CN(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 9992331 HPUNSTLMQQEZRR-UHFFFAOYSA-N 451.592 3.373 0 40 JGAB CN(c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1)S(C)(=O)=O 10332033 CUBWZNUOEUMSCR-UHFFFAOYSA-N 459.549 3.136 0 40 JGAB O=C(c1ccccc1)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 10819591 SLNFJUCTXYEZJR-UHFFFAOYSA-N 458.555 3.348 0 40 JGAB Cn1c(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc(=O)n(C)c1=O 11227328 LCELJMWEZFKHIC-OUKQBFOZSA-N 482.496 3.440 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NCCC(C)C)c3ccc(C)cc3)n2)cc1 12479409 LUEIRYDFUCVRAU-RUZDIDTESA-N 492.624 3.072 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1 12533607 WYEWHBZUDPRRRE-IBGZPJMESA-N 462.487 3.102 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC)cc1 12769882 UOUKSSRFHXOAKS-UHFFFAOYSA-N 474.608 3.178 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1S(=O)(=O)N1CCCCCC1 12796166 IDNCKALKLJZNNL-KRWDZBQOSA-N 492.598 3.221 0 40 JGAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(C)C)cc1 12860380 ZWRYNCSKSCPGLK-XMMPIXPASA-N 488.606 3.381 0 40 JGAB CCCN(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2)[C@H]1CCS(=O)(=O)C1 13117281 HTYHBBGKNQQOSO-KRWDZBQOSA-N 458.580 3.086 0 40 JGAB CSc1nnc([C@H]2CCCN(CC(=O)Nc3ccccc3N3CCOCC3)C2)n1C(C)C 13119455 ISHHPMUFGGIRHZ-SFHVURJKSA-N 458.632 3.236 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13509077 NYOGECPPLQWHOO-QHCPKHFHSA-N 481.553 3.165 0 40 JGAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O 14241919 HAABCHDSVTWUFA-NRFANRHFSA-N 460.328 3.258 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 14411999 BCKLVVOIBNPFFR-UHFFFAOYSA-N 496.541 3.478 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N1CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC1)O[C@@H](C)C2 16680313 NQIACPADIRMGFM-NFAHFFEMSA-N 494.617 3.291 0 40 JGAB O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(Br)cc2)no1 16846991 KRBJCPMMQCXPHN-UHFFFAOYSA-N 482.273 3.036 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 18244829 RUFOWSHFUGJHSK-PDIWNELESA-N 474.513 3.499 0 40 JGAB CN1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464153 UBVHUEOWCSICCV-YOEHRIQHSA-N 468.457 3.359 0 40 JGAB biogenic,in-vitro COc1ccccc1CNC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232775 DVQHZZATVIWKMV-UHFFFAOYSA-N 472.538 3.496 0 40 JGAB COc1cc(C(=O)Nc2ccc(Br)cc2F)c(N(C)S(C)(=O)=O)cc1OC 22251296 QCFQSRQKHXEVSP-UHFFFAOYSA-N 461.309 3.254 0 40 JGAB O=C(Nc1cc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)ccc1Cl)c1cccs1 22604597 PZTREHWLMIOHJY-MRXNPFEDSA-N 461.971 3.365 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3cc(C)n(C)c3C)n2)c(C)n1C 22623485 UUARCNFRAFNZRK-UHFFFAOYSA-N 465.506 3.072 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(Cc2ccsc2)CC1 23968141 HYWFKNUYRKJFET-UHFFFAOYSA-N 499.614 3.278 0 40 JGAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cn2cnc3cc(F)c(F)cc32)CC1 24428847 RDLIQHXQUCCRBN-UHFFFAOYSA-N 476.427 3.177 0 40 JGAB Cc1cc(C)c2c(O)nc(S[C@@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)nc2n1 24754750 XVFIRUSCUBPQNT-AWEZNQCLSA-N 475.596 3.025 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640260 HEXJAPAUKMNSCI-RTWAWAEBSA-N 471.604 3.220 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1C 32772854 PPBJOUCVMUVTGU-MRXNPFEDSA-N 457.552 3.062 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3)o2)CC1)Nc1ccc(F)cc1 36452072 XDXWGWATQRYAOK-UHFFFAOYSA-N 454.477 3.335 0 40 JGAB O=C(CCCNC(=O)c1ccc(Cl)cc1)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1 48353702 DVZVYSIPXHXXFV-QGZVFWFLSA-N 458.864 3.425 0 40 JGAB O=C(c1ccco1)N1CCC2(CC1)C(=O)N(C(=O)c1ccco1)C(=O)[C@H]2c1ccc(F)cc1 57718527 DXBTZLCLBOHLQD-LJQANCHMSA-N 450.422 3.227 0 40 JGAB CC(C)(C)OC(=O)NC1CCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)CC1 67336465 PMYUIGSOMMYWSC-UHFFFAOYSA-N 478.956 3.275 0 40 JGAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(F)cc4)CC3)O2)c1 96036640 XTFRMSZZGNFMDY-QHCPKHFHSA-N 464.541 3.237 0 40 JGAB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCC[C@H](c3nnc(-c4ccsc4)o3)C1)CS2 96119094 LGRFZJLQSYTDSC-GOEBONIOSA-N 457.581 3.415 0 40 JGAB CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc(F)c(Cl)c3)C2)cc1 97105726 HKTMPSPXGHWCRS-GOSISDBHSA-N 459.952 3.351 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCCCC5)CC4)c3CO2)cc1 97943695 OIUQVRAGMPCCRU-QFIPXVFZSA-N 451.571 3.159 0 40 JGAB COc1ccc(-n2c(S)nc3cc(C(=O)NCc4ccc(C(=O)O)cc4)ccc3c2=O)cc1 100026535 MXJGCRAKCYADKA-UHFFFAOYSA-N 461.499 3.311 0 40 JGAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 102807974 ADJLARZKYHIRQQ-SFTDATJTSA-N 469.582 3.374 0 40 JGAB COc1ccc(OC)c([C@@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(OC)c(OC)c4)cnn32)c1 102820777 PXYRHSXYPURMKR-SFHVURJKSA-N 480.477 3.153 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 103536341 WGBDCNYTDUYXSV-WTGUMLROSA-N 469.419 3.311 0 40 JGAB Cc1noc([C@H]2CCCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCC[C@@H](C)C4)c3)C2)n1 105727711 AJFXMPZFFOCHRJ-PBHICJAKSA-N 466.991 3.472 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C 107986880 YSTQKXMMVCRJNK-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222746207 DGSHJHZBSQMVMR-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222856483 BHKMLEFTTLQSNG-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 223503037 DUPNVZXWPPJNOZ-SFHVURJKSA-N 458.555 3.425 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 223540772 RYYQDUZZGCABEY-ZDUSSCGKSA-N 460.474 3.194 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCOc1ccc(C)c(Cl)c1 224148406 ICWSYXTZXKCMRH-UHFFFAOYSA-N 452.960 3.250 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224624765 LWHRSVZZQJQGQN-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1 225071628 WRKOSEQQRALFHB-AWEZNQCLSA-N 474.564 3.078 0 40 JGAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2 225080293 YUEZTVHOSXYTFU-UHFFFAOYSA-N 462.549 3.258 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@](O)(c3ccc(Cl)cc3)[C@H]2C(=O)C(F)(F)F)ccc1O 226537913 HIHOAKOJWOMIDU-GJYPPUQNSA-N 458.820 3.391 0 40 JGAB Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)n1 257287831 PRRMBALWDFGQGU-REWPJTCUSA-N 456.562 3.338 0 40 JGAB CC(C)(NC(=O)CCc1ccccc1)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257288884 PWBOZHGPZZQNNE-WXVAWEFUSA-N 465.569 3.318 0 40 JGAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1 408600628 BKGGAJHMUJIJEG-UHFFFAOYSA-N 460.552 3.225 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1OC 409196867 YKSCHCGPYZDULZ-UHFFFAOYSA-N 476.595 3.053 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 409200057 GBXQNADXXQYAEU-UHFFFAOYSA-N 451.552 3.033 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)c1ccccc1 409238809 NWBIKVFLLJJSBB-QGZVFWFLSA-N 468.531 3.150 0 40 JGAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)[C@H](C)n3cccn3)c2)c1)n1cccn1 516786094 DCMFTUQTKKPZRH-ROUUACIJSA-N 492.561 3.312 0 40 JGAB CS(=O)(=O)NCC(=O)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 585263227 QJQKDGRRDBZJEK-UHFFFAOYSA-N 471.608 3.204 0 40 JGAB CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CCC1=O 1615158304 LRJSGYPOYPLBPY-QFIPXVFZSA-N 451.567 3.293 0 40 JGAB O=C(c1ccccc1CN1CCCCC1)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 2037846205 VDADVSUIOIURGR-NDEPHWFRSA-N 462.638 3.072 0 40 JGAB O=C(CCN1CCCCC1)NC[C@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1 2056225301 JPVLRKFHQVGCDQ-GOSISDBHSA-N 469.552 3.253 0 40 JGAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1OC 2107078 TXVZHBNWNQOCHR-FQHLQPMKSA-N 475.545 3.049 0 40 JGAB biogenic COc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 2211664 ANVTUJUORUINPR-UONOGXRCSA-N 462.593 3.051 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)C[C@@H]2C)c1 2975378 RTFHNTOMGOWHKP-INIZCTEOSA-N 466.563 3.224 0 40 JGAB CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O 3301782 SVQRFRZMEZQQAU-MRXNPFEDSA-N 478.473 3.188 0 40 JGAB O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 3459291 GNSNBRNNXZSOCW-GQCTYLIASA-N 459.749 3.242 0 40 JGAB CCS(=O)(=O)Nc1ccc2c(c1)c(C(=O)OCc1ccccc1)c(C)n2S(=O)(=O)CC 6142907 OHUSBTGJHCXOTM-UHFFFAOYSA-N 464.565 3.266 0 40 JGAB O=C(NCC(=O)N(c1ccc2c(c1)OCCO2)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 6550571 GPSQQLMZCYVXAK-DEOSSOPVSA-N 493.516 3.207 0 40 JGAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9096856 WVPUURAPDOYNSE-UGKGYDQZSA-N 490.025 3.117 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C 9263742 WVDQMPBZMJUNAW-RHSMWYFYSA-N 450.008 3.228 0 40 JGAB O=C(CSc1ncnc2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9372946 QZAFWNSBCUATRN-UHFFFAOYSA-N 478.983 3.035 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)N1CCN(C(=O)C2CC2)CC1 9467629 WQJWIZQPFVDMKO-UHFFFAOYSA-N 498.424 3.006 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)NC(=O)N[C@@H]1c1ccccc1 9683122 JLOXWADORQOKIR-PXDATVDWSA-N 493.541 3.030 0 40 JGAB CCOc1cccc2cc(C(=O)Nc3ccc(-c4ccc(S(C)(=O)=O)nn4)cc3)c(=O)oc12 9787003 OWFNDGALROSZCG-UHFFFAOYSA-N 465.487 3.305 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 9969082 RLTUVZHXJFDCLP-UHFFFAOYSA-N 451.552 3.240 0 40 JGAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(NC[C@@H]3CCCO3)nn2)CC1 10213310 XOCKKABYQZTZDR-QFIPXVFZSA-N 479.606 3.245 0 40 JGAB Cc1ccc(C)c(N2N=C(C(=O)O[C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CCC2=O)c1 12739613 QVSBURBBMHLROT-KRWDZBQOSA-N 476.533 3.482 0 40 JGAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12805339 XOTOOSSWZZLWHD-FQEVSTJZSA-N 486.396 3.459 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(OCC)c(S(=O)(=O)N(CC)CC)c2)c1C 12924093 JGMIKCFYZCKEPW-UHFFFAOYSA-N 465.572 3.490 0 40 JGAB COC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 13005067 WAAKZKFPATZVID-UHFFFAOYSA-N 450.582 3.499 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@H]4CCCO4)c3)CC2)c1C 13055664 ZKBNSEHCTDMSSM-HXUWFJFHSA-N 492.041 3.377 0 40 JGAB CCN(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 13137042 DVMLJPPUPSNYQJ-LJQANCHMSA-N 466.559 3.403 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502768 YGRYDRJCWMGTMS-OAQYLSRUSA-N 479.668 3.385 0 40 JGAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507283 VPZLCOQZBYSLEN-VWLOTQADSA-N 488.544 3.440 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14239061 FLAGBLMJSNRGHI-QGZVFWFLSA-N 490.676 3.070 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1C1CCCCCC1 15958218 IAJSDOKKVFCKFT-IQXSCUCBSA-N 459.546 3.078 0 40 JGAB biogenic COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)c1 16323221 YXYYQVJUTDDHDD-GOSISDBHSA-N 479.562 3.054 0 40 JGAB Cc1ccccc1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 17920568 GWRILQSNOKITQE-CALCHBBNSA-N 450.988 3.419 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(I)cc1 19930549 VRZHLEHIAKUZRK-UHFFFAOYSA-N 470.332 3.303 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1Cl 20017494 KWEXZGQJJVXFJT-QGZVFWFLSA-N 497.013 3.473 0 40 JGAB COc1ccc([C@H]2NC3=NCN(Cc4cccnc4)CN3c3nc4ccccc4n32)cc1OC 20101753 OXDLLRSEAAIRPE-QHCPKHFHSA-N 455.522 3.192 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c(Cl)c1 22528796 LMZBEOLRISQJPW-UHFFFAOYSA-N 467.975 3.385 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 23013797 GTVDZZKSBNOATN-UHFFFAOYSA-N 487.503 3.075 0 40 JGAB CCn1c(CCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 23219446 INIQOPPYYGSQFN-UHFFFAOYSA-N 483.594 3.005 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccc(F)cc4)no3)c2)C[C@@H](C)O1 23221385 MTMXHNXCZBWHNU-GASCZTMLSA-N 475.498 3.031 0 40 JGAB O=C(c1ccccc1)N1CCN([C@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)CC1 25436478 ZOWXTGZZAIGCRX-RPBOFIJWSA-N 461.587 3.089 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)Nc1ccc(N2CCCCC2)cc1 29902467 QKONONQSJNJPAT-UHFFFAOYSA-N 458.584 3.177 0 40 JGAB O=C(COc1ccc(/C=C2/C(=O)NC(=O)N=C2O)cc1Br)Nc1ccc(F)cc1 33777981 BNXSHSCWLOMBNO-UHFFFAOYSA-N 462.231 3.195 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(CCOC)c(=O)c32)cc1 48988012 VNOGJBCAXRYKNQ-UHFFFAOYSA-N 474.517 3.327 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCc1ccc(Cl)cc1 57426528 BDZGMDGVBDBLFN-UHFFFAOYSA-N 457.914 3.382 0 40 JGAB CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OCC(=O)N(CC)CC)c(Cl)c1 58299279 RQPHMMVTUCDECM-RHSMWYFYSA-N 456.008 3.473 0 40 JGAB CCN1CCN(c2cc(CNC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)ccn2)CC1 62640127 KPKTUPIKDKUORQ-UHFFFAOYSA-N 473.503 3.061 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(C)cc3)Oc3ccccc32)cc1 64986281 DXPNVYNISOKQBU-HSZRJFAPSA-N 452.532 3.276 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1 64986427 PYTBABLSYHVYRF-XMMPIXPASA-N 496.541 3.370 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204898 ZQAWPJRYIXAQGI-NRFANRHFSA-N 458.921 3.082 0 40 JGAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)N2CCN(Cc3ccccc3)CC2)c1=O 67218632 BLRHFCIWALCFCG-UHFFFAOYSA-N 492.576 3.006 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O 89914301 QDYHQWMYHDEUIV-RUZDIDTESA-N 457.490 3.044 0 40 JGAB CCS(=O)(=O)[C@](Cl)(I)C(=O)c1ccc(Br)cc1 96518264 WCZIWGBSOUFGEK-SNVBAGLBSA-N 451.507 3.394 0 40 JGAB C[C@@H]1[C@@H](NC(=S)NC(=O)C[C@@H]2CC3C[C@@]45CC2C[C@@]4(C3)C5)C(=O)N(c2ccccc2)N1C 100928338 ONNUZTKLBFCWFK-KESKDSJYSA-N 452.624 3.234 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@H]2CCCN21 101344219 GDKPMNCRBNOUMA-ZHSNQQFMSA-N 466.335 3.189 0 40 JGAB COc1ccc(-c2csc(C3=C(O)CN(CCc4ccc(S(N)(=O)=O)cc4)C3=N)n2)cc1 102720584 YWOGIEUGBLSYPT-UHFFFAOYSA-N 470.576 3.271 0 40 JGAB COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC 106420925 NCNJIMQJKXZCFC-ZMOGYAJESA-N 462.890 3.120 0 40 JGAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 223226868 DUTAEHKCBWHWRN-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc(Cl)cc3)CC2)c1 224348900 XDOSZTACRPCFDD-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1Cl 224544237 LNLKJBTUNIHNLK-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB COc1ccc2c(c1)CCC[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 224564590 ADRYDPZYFBLEPJ-GOSISDBHSA-N 458.565 3.463 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224645527 NPZWFNNBSJRFOG-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225409034 IPLNVSOVBAHJJY-RBUKOAKNSA-N 479.577 3.403 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 225473716 ZDSQVMVYEPDCMX-UHFFFAOYSA-N 457.596 3.199 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 225483953 KAIBCPHFMZDDOW-UHFFFAOYSA-N 484.578 3.161 0 40 JGAB COc1cccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225656528 MHRTZCKTZDWZFK-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225666956 BGSWRASYEMJVJF-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c1 226008809 ICMQQFWPVVCJBO-UHFFFAOYSA-N 497.614 3.004 0 40 JGAB COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2OC)c1 226400147 KQZDGUXTCDGRMF-PBSDQKDISA-N 458.514 3.361 0 40 JGAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1c(C)cc(C)nc1=O 257313999 UUZHYLMCVXOIHY-KAUKRTNFSA-N 476.621 3.252 0 40 JGAB COc1ccc([C@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CCN2C(C)=O)cc1 257325435 WSXUMJWOOAJBHB-JOCHJYFZSA-N 458.946 3.151 0 40 JGAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)c3cncs3)CC2)CC1 257329209 XIYLBQJADDPKTL-UHFFFAOYSA-N 477.030 3.262 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260771379 WFKVVBHUJNMERY-GOSISDBHSA-N 480.030 3.356 0 40 JGAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 408562550 APDOSXNIWHYRNN-UHFFFAOYSA-N 495.601 3.123 0 40 JGAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1 408598031 YYRIWLCIFJSZEL-UHFFFAOYSA-N 459.612 3.026 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 408609528 TXOABYNLJSMIJY-UHFFFAOYSA-N 470.547 3.242 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408650851 BTZIGZCTSRGMAB-FHQRFLIISA-N 474.513 3.189 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1 408660665 BTVVETWLGZBNTQ-UHFFFAOYSA-N 462.300 3.308 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 409345193 KGJOEGSYEKJXHL-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB CC[C@H](C)[C@H](C(=O)Nc1ccc(OCCN2CCOCC2)cc1)N1Cc2ccccc2C1=O 575443483 XMENRGGRJIIPDY-YADARESESA-N 451.567 3.407 0 40 JGAB Cc1cccc(OC[C@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@@H]2O)c1 585274399 KNEATTAQTAJCIH-IZZNHLLZSA-N 451.567 3.037 0 40 JGAB COc1cc([C@H](CC(=O)NC[C@H](c2ccco2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O 604404685 IZDWFHUXJPMIDA-RBUKOAKNSA-N 482.533 3.436 0 40 JGAB biogenic C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 3332073 CLZDWSYZOALLKP-LBPRGKRZSA-N 452.558 3.275 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(Br)c1 3375364 VETAVCBYNAECNR-GOSISDBHSA-N 455.312 3.340 0 40 JGAB CCN(C(=O)COC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl)[C@@H]1CCS(=O)(=O)C1 3432437 YYOZASWXOWRPEG-SNVBAGLBSA-N 480.391 3.409 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5cc(C)ccc5C)c4n3)CC2)cc1 6161761 ZHDMNHQVVMMJOR-UHFFFAOYSA-N 492.605 3.469 0 40 JGAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCCCN(C)C)cc1 6198535 MYZYGPOOTMAHFP-UHFFFAOYSA-N 496.633 3.136 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1C 8745731 FRMWZYJIRIHEJK-NRFANRHFSA-N 485.606 3.239 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21 8829895 ARJKRPJGAGGUSD-UHFFFAOYSA-N 477.542 3.315 0 40 JGAB aggregator COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC1 9119720 PUEQKKCGARCTFM-HSZRJFAPSA-N 471.623 3.437 0 40 JGAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)c1 9198918 UXOAUPUGGVIFNW-KRWDZBQOSA-N 484.603 3.478 0 40 JGAB C[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303185 ASPLBHRDMBNHFN-OLZOCXBDSA-N 471.514 3.293 0 40 JGAB C[C@H](OC(=O)CCCSc1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9633928 BDGQEMQCNSBEDM-ZDUSSCGKSA-N 456.973 3.430 0 40 JGAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9640712 GLDJZEVMUBRQMQ-RBTNQOKQSA-N 499.523 3.435 0 40 JGAB O=C(c1cccc(Br)c1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665833 HXSHLVOQPJGQLC-UHFFFAOYSA-N 482.317 3.075 0 40 JGAB COc1ccc(NC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)cc1OC 12004194 DUZKDAYUEJGIOC-UHFFFAOYSA-N 452.916 3.312 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21 12071738 ZQRYJJXAOOPMCX-UHFFFAOYSA-N 483.931 3.408 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc(CC2CCCC2)n[nH]1 12154555 PPQPHUMOVVDBSA-UHFFFAOYSA-N 493.655 3.451 0 40 JGAB CN(C)c1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)cn1 12673860 FAFQOTBOAQXCMI-KRWDZBQOSA-N 467.389 3.092 0 40 JGAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1cccc(S(=O)(=O)NCc2ccco2)c1 12743446 JQDRYFFMCBGOQB-UHFFFAOYSA-N 499.570 3.063 0 40 JGAB CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13038159 JPEHVENCPVRCFR-UHFFFAOYSA-N 450.004 3.410 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3C)CC2)sc(C(=O)N(C)C)c1C 13057441 WTUBIKRLGQHDNM-UHFFFAOYSA-N 472.611 3.004 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1 13146079 VJIAAIZPIYYBEM-XMMPIXPASA-N 466.603 3.160 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13677543 LDDBBTUQJXDHKD-FQEVSTJZSA-N 471.922 3.034 0 40 JGAB CS(=O)(=O)Nc1nc2ccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2s1 13688214 YIGKSAQVYCNODX-UHFFFAOYSA-N 465.984 3.445 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 14071369 JUKUWXALWBYPSU-GHTZIAJQSA-N 477.652 3.115 0 40 JGAB O=C(NCc1nnc2n1CCCCC2)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 14226535 JRENGMGZLVQNKN-UHFFFAOYSA-N 459.959 3.389 0 40 JGAB CCCN(C(=O)c1cccc(OCc2cscn2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14239559 MTTXTUZSEKKCFE-UHFFFAOYSA-N 491.573 3.259 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(Br)c1 16011441 HZUNDKGBTLHGBR-QPXQOZNCSA-N 468.351 3.339 0 40 JGAB CN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 16188200 OJWSWSIUPLEFHB-UHFFFAOYSA-N 462.163 3.471 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1 18026103 LPPNECQOICBJTM-UHFFFAOYSA-N 477.539 3.079 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19818509 DIFVHJXYHYZOAD-FCHUYYIVSA-N 467.522 3.205 0 40 JGAB Cc1cc(C)cc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 21884384 HAEICSBHHHLMRU-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1 22246947 ICBHTXBYUZDQQK-HSZRJFAPSA-N 464.587 3.478 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1C 22268587 UWFMCBMOTIWDKD-JOCHJYFZSA-N 496.585 3.328 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(CCC(N)=O)n3Cc3ccco3)c2C)cc1 22749749 KOUZPACXTRXQSC-UHFFFAOYSA-N 493.593 3.179 0 40 JGAB O=C(CN1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1)N1CCCCCC1 22928299 NSXFTSYHDMHKMK-UHFFFAOYSA-N 483.613 3.311 0 40 JGAB Cc1ccc(Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)cc1 23126116 RHOLPNQEJDRHEY-UHFFFAOYSA-N 459.550 3.421 0 40 JGAB O=C(NCCCN1CCc2ccccc21)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 29523071 JTBXRZHSRUORJY-LJQANCHMSA-N 462.015 3.310 0 40 JGAB Cn1ncc2c(=O)[nH]c(CCC(=O)N[C@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)nc21 29652173 QBFLPPRNRFPOBJ-HXUWFJFHSA-N 495.465 3.390 0 40 JGAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c1 32744681 ZHKPPZSIBXDJBC-MRXNPFEDSA-N 482.649 3.295 0 40 JGAB CCn1c(SCC(=O)NCc2ccc3c(c2)OCCCO3)nnc1-c1ccc2c(c1)OCCO2 33087559 UJGVZSPFNFBOTO-UHFFFAOYSA-N 482.562 3.306 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(Br)cc1 44880375 FBWPNPOEPDYZMD-UHFFFAOYSA-N 475.386 3.043 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1nn2cc(-c3ccccc3)nc2s1 47892326 RNQAPHVJFKLZIX-DEOSSOPVSA-N 472.530 3.180 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)cc1 62590041 MHJUIVNYFCZLBM-UHFFFAOYSA-N 488.591 3.165 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(C(C)=O)c3)Oc3ccccc32)cc1 64986317 KZOROORCUQIPNT-HSZRJFAPSA-N 466.515 3.493 0 40 JGAB COc1cccc(N2C(=O)C[C@@H](c3cc(OC)c4c(c3OC)OCO4)c3sc(=O)n(C)c32)c1 66091301 JXVMAKATPCKHFP-HNNXBMFYSA-N 470.503 3.402 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccccc2Cl)c1 71772532 FFRCPYMGZMEXAE-HNNXBMFYSA-N 474.970 3.252 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(CSCc2ccco2)CC1 90608367 UPZSYULZKHXVEO-UHFFFAOYSA-N 464.609 3.086 0 40 JGAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC 96336071 JWIXNXQCQKYGCT-URXFXBBRSA-N 495.484 3.277 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Oc1ccc(-c2cnc3ccccc3n2)cc1 102834726 ZSUCWJHXLSEOGC-WLACMGFZSA-N 451.482 3.255 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCOc2ccccc21 222825032 PFJDQZAFFJBJLV-UHFFFAOYSA-N 450.944 3.319 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O 223433852 XICQJKIUBHDYQD-UHFFFAOYSA-N 450.995 3.105 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224290000 ZZIBKZVLNXSCAK-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224571343 ARWJLNKSUUZLHW-QFIPXVFZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224735838 NGGNMQIVFNKEFT-NRFANRHFSA-N 473.639 3.339 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224988476 SOFYYTRPAAEYNA-PZJWPPBQSA-N 473.639 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225179774 QVBHVKVWEDZZJA-UHFFFAOYSA-N 477.608 3.474 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 225185369 SCLANSWAENKCPQ-OAQYLSRUSA-N 479.602 3.354 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225711753 OZAXVPFIWOQTSJ-NRFANRHFSA-N 481.565 3.063 0 40 JGAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082709 PCSVRTLQYSFVDO-HNNXBMFYSA-N 497.411 3.183 0 40 JGAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccc(OC)c(NCc3cccnc3)c2)C1 257287900 PRXXRPVTNZJHAL-SANMLTNESA-N 459.550 3.017 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408557909 PJQJFZNFSUXZFH-UHFFFAOYSA-N 466.003 3.146 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1 408638499 CQFSBFGGFXXNED-MRXNPFEDSA-N 456.454 3.454 0 40 JGAB CN(C)CCNC(=O)c1cccc(CNC(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)c1 503502001 IRHXGAGYQFDUBV-UHFFFAOYSA-N 493.587 3.424 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C3CCN(C)CC3)CCO2)C1=O 643555591 CAYZQUNGJXRCKU-MUUNZHRXSA-N 485.669 3.360 0 40 JGAB Cc1ncccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643559061 KEBNSWZAMNMGFL-NRFANRHFSA-N 487.000 3.229 0 40 JGAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1cccnc1)CC2 643581466 CXADPTWMLZUVAA-GGAORHGYSA-N 458.647 3.290 0 40 JGAB O=C1C[C@@H](C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)CN1c1ccc2c(c1)OCCO2 1083103411 XAGAHPKCMOAIGT-CXXKBZBMSA-N 477.605 3.232 0 40 JGAB Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOC4)c4oc5ncccc5c4n3)c2)cn1 1083802411 UQFBKGHIDROQOS-UHFFFAOYSA-N 453.462 3.462 0 40 JGAB Cc1c(Cl)cccc1C(=O)NC[C@@H]1Cc2c(nn(C)c2C(=O)NCc2ccccc2)CO1 1614940992 YJEYUPIQHWUNOK-KRWDZBQOSA-N 452.942 3.183 0 40 JGAB COc1ccccc1CN(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](C)C(=O)NC1CCCC1 794676 SDQDQJMNUGBPRR-LJQANCHMSA-N 476.581 3.133 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 1917097 LQXVEPPPMUNENL-FQEVSTJZSA-N 466.490 3.056 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)c(OC)c1 3219632 RPTRHFFLVSHUFE-UHFFFAOYSA-N 474.564 3.259 0 40 JGAB COc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2C)c(OC)c1OC 3235632 JAHWUFRWTVBSNX-UHFFFAOYSA-N 485.274 3.421 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c(=O)[nH]c1=O 3425185 NGCYWVHUNIWNFR-OUKQBFOZSA-N 496.593 3.126 0 40 JGAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557179 PFGSVKAHIHWHMG-UHFFFAOYSA-N 478.570 3.123 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)C(=O)C[C@@]1(O)c1ccccc1 5541908 VFUJCGSMUUQBOA-OHTANWTRSA-N 453.535 3.055 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5ccc(Cl)cc5)C4)nc32)cc1 6161882 NWRFUHIWZNHOMN-KRWDZBQOSA-N 498.996 3.093 0 40 JGAB CCN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1 6177352 UJMAPGQIZGMRBZ-UHFFFAOYSA-N 496.541 3.469 0 40 JGAB Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1 8926209 HNDAPNVILNYFSZ-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CCS(=O)(=O)c3ccccc3)s2)CC1=O 9224859 DIACBNWAGFBOGH-QGZVFWFLSA-N 484.603 3.424 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)Cc2ccco2)cc1 9244925 UCGXHOKZZMWCPA-UHFFFAOYSA-N 499.545 3.229 0 40 JGAB COCCCNC(=O)COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9350884 LBUWTYIMJFVHFL-UHFFFAOYSA-N 474.623 3.173 0 40 JGAB C[C@@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1 9519254 KLNMHQQMRFBYOR-MRXNPFEDSA-N 493.951 3.081 0 40 JGAB Cc1ccc(NC(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)cc1S(=O)(=O)N(C)C 9630983 YQDULWPJUQSARU-UHFFFAOYSA-N 470.547 3.205 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)[C@@H](c3ccco3)C2)cc1 9691072 ACVDEAYOVHZRKL-RLWLMLJZSA-N 472.501 3.433 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2Cl)CC1 9956877 JLYKFRDDWKEZLD-HNNXBMFYSA-N 464.971 3.405 0 40 JGAB CC(=O)N[C@@H](CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(C)cc1 9990940 XJXJDJGBAWTJOC-QFIPXVFZSA-N 450.535 3.455 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 10328128 GZBCSROYWXELQH-UHFFFAOYSA-N 476.551 3.062 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1Cl 12004225 XDYKLNCQHAEVFK-UHFFFAOYSA-N 450.900 3.082 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12389778 HDQYPHXZNFHSDI-KRWDZBQOSA-N 499.449 3.296 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cc(Cl)ccc1N1CCCCC1 12549386 YJOJHDGIFRVMJV-UHFFFAOYSA-N 452.942 3.341 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O 12687525 SAGQIGGANKIGEZ-SANMLTNESA-N 466.501 3.436 0 40 JGAB O=c1c2ccc(Cl)cc2nc(SCc2nnnn2-c2ccccc2)n1C[C@@H]1CCCO1 12903099 RJXMZKUILREIPA-INIZCTEOSA-N 454.943 3.497 0 40 JGAB Cc1cc(Cl)ccc1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 12980575 LILSPIBNACKZQY-UHFFFAOYSA-N 463.943 3.370 0 40 JGAB Cc1ccc(-c2cc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)on2)cc1 13014004 KIBLNIGZOSQHBB-UHFFFAOYSA-N 480.999 3.310 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 13072202 KHMGLYKGTZRFSB-RTBURBONSA-N 487.622 3.451 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc2c(c1)OCCO2 13128114 SPRDRBUWHGJBLY-JOCHJYFZSA-N 481.578 3.444 0 40 JGAB Cc1cc(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1CC(F)(F)F 13150568 XLXIKYGMAFHBFF-UHFFFAOYSA-N 497.543 3.280 0 40 JGAB COc1cccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(N3CCC(C(N)=O)CC3)o2)c1 13592615 UXJIBYNZIUFPBL-ZHACJKMWSA-N 467.547 3.388 0 40 JGAB COc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)c1 13776299 IPHZTGQHAAWNRX-UKRRQHHQSA-N 462.593 3.051 0 40 JGAB CCOc1ccc(CN(CC)CC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1OC 14136383 AZYSZGHNPPPNJS-UHFFFAOYSA-N 478.567 3.498 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)c1 14245081 JLIQIIXGKRALDW-LMKMVOKYSA-N 478.574 3.478 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1Cl 15018583 TVMVAXYSOUSRSD-JKALPCAWSA-N 484.961 3.166 0 40 JGAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1 15882323 VWSKVVVQGUDJOD-UHFFFAOYSA-N 459.616 3.157 0 40 JGAB Cc1cc(NC(=O)/C=C\c2ccc3c(c2)OCO3)n(-c2nc(O)c3cnn(-c4ccccc4)c3n2)n1 17011748 MWEOYDHXHXHLND-NTMALXAHSA-N 481.472 3.396 0 40 JGAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18009691 OWPCQGKUCNGZEL-UHFFFAOYSA-N 454.483 3.068 0 40 JGAB Cc1cccc(N(CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 19943389 LELVJEGUFONHAO-KPKJPENVSA-N 455.624 3.399 0 40 JGAB CCOc1cccc2c(C)nc(NC3=NCN(CCc4ccc(OC)c(OC)c4)CN3)nc12 20634406 PDDYUBWITOCXDC-UHFFFAOYSA-N 450.543 3.185 0 40 JGAB O[C@@H](COC[C@H]1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 22573371 MBOPIIDHRNHUDB-UXHICEINSA-N 452.473 3.045 0 40 JGAB CCOc1ccc(OCCOc2ccc(CN3CCN(CC(=O)N(C)C)CC3)cc2OCC)cc1 22791451 PZQWDVXEYUYQNK-UHFFFAOYSA-N 485.625 3.148 0 40 JGAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 26117791 YEPUMMQSMKQMGK-UHFFFAOYSA-N 491.635 3.212 0 40 JGAB O=C(COc1ccc(Br)cc1)Nc1nnc(S(=O)(=O)Cc2ccccc2)s1 27664698 KWXFXTTXUGPKJL-UHFFFAOYSA-N 468.354 3.292 0 40 JGAB COc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc(=O)oc2c1 28854767 SCGUECZIFWVBNQ-UHFFFAOYSA-N 472.302 3.130 0 40 JGAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 29242197 RFUFWAJUWWINGO-UHFFFAOYSA-N 479.986 3.234 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cn3ccccc3=O)o2)c1 29406041 MWABQFYBQKVQFT-UHFFFAOYSA-N 495.513 3.257 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H](C)c2ccc(OC)c(F)c2)c1 32745021 GZLXIFZXSMDVMC-KRWDZBQOSA-N 493.601 3.192 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 33413162 UQJPIEPQSNNLCG-UHFFFAOYSA-N 467.595 3.452 0 40 JGAB CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1O 33416285 DODVLZFVZAFLSU-GRSHGNNSSA-N 483.502 3.320 0 40 JGAB COc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 33648336 OCCKIGJAHGPMHR-UHFFFAOYSA-N 492.257 3.204 0 40 JGAB CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442751 RUVREEIVQQWMPY-FKBYEOEOSA-N 476.629 3.479 0 40 JGAB biogenic,in-vitro Cc1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1F 35532387 DPBLNKYOOLJMRA-CQSZACIVSA-N 473.555 3.463 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38855207 ZUAQUKSJEYBAKH-HXUWFJFHSA-N 479.986 3.282 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357932 CMELPLHAYHQEGU-UHFFFAOYSA-N 495.894 3.429 0 40 JGAB CCCS(=O)(=O)N[C@H]1CCN(C(=O)Cc2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2C)C1 58315871 LFAYMEBLRWMAKW-HNNXBMFYSA-N 473.426 3.269 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 67673619 XCLFUVZLUHPTHE-UHFFFAOYSA-N 499.932 3.302 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H]3SCC(=O)Nc4c3c(O)nn4[C@H]3CCOC(C)(C)C3)cc2c1 96223435 KBCFUESJDJMZRC-ORAYPTAESA-N 470.551 3.344 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3nn(C(C)C)c(=O)c4ccccc34)C2=O)cc1 96551223 CDMUYEDNANVSAH-XSFVSMFZSA-N 492.557 3.452 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccccc1 100751590 UYQKYSWWBHFJJK-FNAXAVMJSA-N 455.510 3.077 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1 101165644 FFBOPQAHSBOHAJ-HZPDHXFCSA-N 462.691 3.034 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222479965 KAQZXQMMANCFHO-IBGZPJMESA-N 459.612 3.048 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222810273 BDTDMBQQMHZEEH-KRWDZBQOSA-N 492.041 3.267 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223744109 KJZDOCSCNSAPQZ-GOSISDBHSA-N 480.030 3.276 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 223879894 MKNDLBYUXXOVHF-ZDUSSCGKSA-N 460.474 3.366 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224043277 DKOJSVPWHYYDKY-AHRSYUTCSA-N 474.001 3.313 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 224087491 SLUDDHOYVTVAJH-OAQYLSRUSA-N 473.639 3.137 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 224667054 WAHLFEADNQJMKJ-QGZVFWFLSA-N 453.514 3.144 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)Cc1ccccc1F 225813493 ZGBXDZQZKJJKQX-UHFFFAOYSA-N 462.971 3.429 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3c4ccccc4C[C@H]3C)s2)c1 260800761 WNODWENYOVQUEB-MRXNPFEDSA-N 471.608 3.218 0 40 JGAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408640096 AHTDXPSEFXUAIF-FHQLIMNDSA-N 464.905 3.396 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NCc1ccco1 408701698 CZOHZSZTPLZHNL-UHFFFAOYSA-N 483.546 3.255 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409101592 YRSIQZQLTIRILI-FGGAIWKESA-N 497.642 3.182 0 40 JGAB Cc1cccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3N=CNN32)c1C 409378757 RDTIAQSUHHTPLO-KRWDZBQOSA-N 470.327 3.259 0 40 JGAB O=C(Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1)C1CCN(c2ccc3nnnn3n2)CC1 615760233 JDIICNFSHQESQP-UHFFFAOYSA-N 475.463 3.196 0 40 JGAB O=C1NCCOCCCCC2(CCN(C(=O)CCCN3CCCC3)CC2)COc2ccccc21 643564033 XKTHZBHCURSYQB-UHFFFAOYSA-N 471.642 3.481 0 40 JGAB C/C(CCC(=O)NCC(=O)O)=C1\CC[C@H]2[C@@H]3[C](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1560407563 RXWYCRTWSTZOOP-CWMRNZHASA-N 462.607 3.173 0 40 JGAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1 630851 NFFHSOPMSFUAJY-CVGPFBNFSA-N 478.570 3.204 0 40 JGAB O[C@@H](COc1ccc(OC[C@H](O)Cn2cnc3ccccc32)cc1)Cn1cnc2ccccc21 1507938 PHYMSPFAEXVBGS-WOJBJXKFSA-N 458.518 3.266 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O 2120011 INACHMLUBCPPPR-GTJPDFRWSA-N 470.522 3.129 0 40 JGAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@H]1c1ccc(Cl)cc1 2330132 XLKKZHOLKQHUBG-HXUWFJFHSA-N 480.904 3.455 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc32)cc1 2952570 YCBTVWQELCYHSA-UHFFFAOYSA-N 459.502 3.371 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 3421096 VDMHAZGRQRODTC-UHFFFAOYSA-N 451.548 3.162 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)OC(=O)CCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 8649972 DNGJEWXSBAKBSY-SFHVURJKSA-N 499.589 3.000 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@@H]1Cc3ccccc3CN1S(=O)(=O)c1cccs1)CC2 8834365 RGDBFXBHVYVUER-NRFANRHFSA-N 498.626 3.466 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9118688 JKNJUUQJJFYMSN-SANMLTNESA-N 478.549 3.244 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1cc(C(F)(F)F)ccc1Cl 9412673 PAVDKUJNDMAXIA-UHFFFAOYSA-N 480.809 3.486 0 40 JGAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1C 9438532 ZZVBLPZRUFNJPW-DBXWQHBBSA-N 450.601 3.349 0 40 JGAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1 9464694 IMBRBUFJXRCJCC-CQSZACIVSA-N 452.001 3.472 0 40 JGAB O=c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2ccc(Br)cn12 9469100 ANDAXHXLZRHFER-UHFFFAOYSA-N 495.424 3.319 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CCNC(=O)c1ccccc1 9546301 GJRLUYSTSKURLS-UHFFFAOYSA-N 483.546 3.263 0 40 JGAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 9579265 SYYMRQVUMKVYBE-UHFFFAOYSA-N 455.580 3.027 0 40 JGAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9591741 GQHHWSGVUAPXGV-JLHYYAGUSA-N 451.542 3.242 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(F)cc3)s2)cc1 9600187 AYGGZJIKAASZQC-UHFFFAOYSA-N 460.512 3.376 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1c(Cl)cccc1Cl 9713802 JICLTIJURPPBRX-UHFFFAOYSA-N 451.354 3.339 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)cc1 9745264 KFZWJZIWWZFGCA-FQEVSTJZSA-N 457.596 3.300 0 40 JGAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9788937 SOFUQRPPLHPCOM-LBPRGKRZSA-N 463.610 3.032 0 40 JGAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 9865944 NQMWSEYQGQZCMH-OYLFLEFRSA-N 485.610 3.208 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C(=O)c2cccs2)CC1 9913087 XMBZPHHYDUNQME-QFIPXVFZSA-N 485.631 3.189 0 40 JGAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccco2)c2ccccc23)c1 10272434 INNSXGPNMRHVSC-RUZDIDTESA-N 461.543 3.492 0 40 JGAB COc1ccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)c(OC)c1 10294890 XSQHARJITDXXPW-SFHVURJKSA-N 482.298 3.310 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)CC1 10327104 IJCJJUACWWMQGT-SFHVURJKSA-N 471.579 3.049 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1C 10442836 BKOKRIFKSJBRHE-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB Nn1c(Cc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 11011092 XKVDKLIBYZDAEJ-UHFFFAOYSA-N 468.558 3.125 0 40 JGAB CC1CCN(c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n2C2CC2)CC1 11423303 QFQIMWXPYUKTNA-UHFFFAOYSA-N 460.629 3.229 0 40 JGAB COc1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1Cc1ccccc1 12042800 QXFBCVXOBQDTEZ-UHFFFAOYSA-N 481.574 3.022 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc2ccccc2n1C(F)F 12540859 CYNJNMQRYPODIM-NSHDSACASA-N 452.508 3.149 0 40 JGAB COc1ccc(NC(=O)CSc2nccn2-c2cc(C)ccc2C)cc1S(=O)(=O)N(C)C 12603978 KLCFRBFHUSYGKR-UHFFFAOYSA-N 474.608 3.479 0 40 JGAB Cc1ccc(OC(F)F)c(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 12749926 KYYPNABFBSYGLC-UHFFFAOYSA-N 478.521 3.210 0 40 JGAB CCOC(=O)/C=C1\SCC(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccccc1OC 12750108 VIZNTJXTFIEVNC-STZFKDTASA-N 497.598 3.466 0 40 JGAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12750993 PNKXQUCJCPBBTO-IINYFYTJSA-N 472.548 3.351 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c2c1 12789805 HTKQBMZUWNGRMJ-UHFFFAOYSA-N 485.562 3.376 0 40 JGAB COc1ccc2c(C)c(CCC(=O)O[C@H](C(=O)N3CCOCC3)c3ccccc3)c(=O)oc2c1 12835788 CQBOUXQRUSAWQJ-DEOSSOPVSA-N 465.502 3.186 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2ccc(Cl)s2)c(=O)[nH]c1=O 12877151 FMFQPJWZHVIUDY-UHFFFAOYSA-N 462.959 3.489 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12881700 UWMYAXAZQKZYFI-WMLDXEAASA-N 492.867 3.104 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13506493 ZBHFJEMWIIMYQT-QHCPKHFHSA-N 487.622 3.152 0 40 JGAB CCOc1ccc([C@H](C(=O)NCCOC)N(CCC(C)C)C(=O)Cn2nnc3ccccc32)cc1 13509222 DDONFFLSHPVKPN-RUZDIDTESA-N 481.597 3.209 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2)cc1OC 13674904 KEFYCIPZFFZJJL-UHFFFAOYSA-N 489.638 3.137 0 40 JGAB CC(C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccc2c(c1)OCO2 13682356 UYOYJGBIIXLJCT-QHCPKHFHSA-N 491.548 3.027 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712350 TUEKAYQELWXYDJ-FQEVSTJZSA-N 453.967 3.373 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14240640 RPLRNRAHRBTGAP-KRWDZBQOSA-N 466.003 3.299 0 40 JGAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 18217426 QKDWODXAWZEDLG-UHFFFAOYSA-N 454.530 3.148 0 40 JGAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935533 LPTXQOKRHGOBJY-OAHLLOKOSA-N 452.960 3.389 0 40 JGAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCc1ccccc1 20573956 WTBHOPDHDIFUJD-RUZDIDTESA-N 461.518 3.422 0 40 JGAB CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3c(F)cccc3Cl)C2)cc1 20846402 KQYGHMYNMKRKHA-QGZVFWFLSA-N 467.906 3.393 0 40 JGAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12 22998632 IKLSOKINJADOJM-HXUWFJFHSA-N 453.564 3.418 0 40 JGAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)c(OC)c1 23125883 KSDJACLBMLCFAG-UHFFFAOYSA-N 492.488 3.238 0 40 JGAB CC(=O)Nc1cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)ccc1O 23982882 HNPWKJTZNWVNCN-UHFFFAOYSA-N 491.573 3.065 0 40 JGAB O=C(Cc1ccccc1)NCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 24832584 HKPNKXYREOSXBR-UHFFFAOYSA-N 455.511 3.314 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)CC1 26120257 YZXQCUBEWMRKJZ-UHFFFAOYSA-N 468.641 3.389 0 40 JGAB CN(CC(=O)Nc1ccccc1N1CCCCCC1)S(=O)(=O)c1ccc2c(c1)OCCCO2 30994858 FQHCLFAUFABKTR-UHFFFAOYSA-N 473.595 3.488 0 40 JGAB Cc1noc(C)c1CSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O 32776261 RPFUMYMAYFOKFM-LBPRGKRZSA-N 460.537 3.323 0 40 JGAB CC[C@@H](C(=O)N1CCC(NC(=O)c2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 32865727 QZWGTTLFICLLJU-FQEVSTJZSA-N 452.946 3.366 0 40 JGAB Cc1ccc(Cl)c(NC(=O)COC(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)c1Cl 32873894 VFAZTZBJAGVNOT-UHFFFAOYSA-N 465.337 3.194 0 40 JGAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1 32882462 GVEJAPPYFAIINB-UHFFFAOYSA-N 465.516 3.419 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1Cl 32995924 NJRBJRBVNNNVLF-KRWDZBQOSA-N 463.987 3.358 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1ccccc1Cl 33039539 VUMIYXPSOGIHQQ-INIZCTEOSA-N 479.002 3.022 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12 35528587 RZCPDFXZGAYHOJ-UHFFFAOYSA-N 478.622 3.039 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1 38556557 PTTJPLUZGDSAHC-UHFFFAOYSA-N 454.932 3.207 0 40 JGAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)cc2)c1C 48290772 BFNIVEJTCPGCQF-UHFFFAOYSA-N 495.624 3.395 0 40 JGAB CCOC(=O)C1=C(CN2CCCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318518 PMKFPPKNWGAWSW-OAQYLSRUSA-N 472.586 3.109 0 40 JGAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4C)CC3)=C2C(=O)OC)cc1 57415213 IDYNAMYEJVYWAA-VWLOTQADSA-N 462.594 3.469 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 57594726 OFNRGFNLACREMC-QHCPKHFHSA-N 494.596 3.393 0 40 JGAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(F)c4)c(=O)n32)cc1 59306383 ANJAKKYHQPYYCY-VLOXRPPESA-N 466.534 3.335 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccc(F)cc1F 67197299 CZQCPZJGUJMOEW-UHFFFAOYSA-N 460.238 3.237 0 40 JGAB COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(Br)cc4F)c(=O)n3c(C)n2)cc1 67226546 ZNPSEZWTCJYQSW-UHFFFAOYSA-N 486.301 3.415 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689608 PBRJOKZXNJAADV-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)cc2)cc1 72334086 DCHQQMGVXJAQDK-UHFFFAOYSA-N 465.531 3.184 0 40 JGAB O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1ccccc1 96296057 SSQUQLMJWZOGST-RZDMPUFOSA-N 476.621 3.238 0 40 JGAB biogenic,in-vitro O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](/C=C/c2ccccc2)c2sc(=O)[nH]c2S[C@H]31 100872273 UAJPZFQBOLUYDE-MTNIMUSTSA-N 496.610 3.440 0 40 JGAB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCn3nnc4ccccc4c3=O)c2)C1 102308277 RCSAAPQZMGKIOF-AVRWGWEMSA-N 496.589 3.195 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222574232 PSBKBYVNQFHJKN-QGZVFWFLSA-N 480.030 3.393 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222887748 CXFAONIBCIURSJ-HSZRJFAPSA-N 479.577 3.403 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223811729 YCYDSERFHGZXLO-JOCHJYFZSA-N 477.602 3.315 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224218678 KUMKICGHIUYHSB-QHCPKHFHSA-N 473.639 3.339 0 40 JGAB COC(=O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224885816 UTQPWIRTXJXKLW-UHFFFAOYSA-N 450.257 3.104 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1 225081323 ZRQNWGICWWGQSO-NRFANRHFSA-N 461.584 3.408 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225468390 CEWUYMBBMOACAA-RBBKRZOGSA-N 473.639 3.483 0 40 JGAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OCC 225690000 CRBGKQBIUUPVCC-UHFFFAOYSA-N 462.553 3.066 0 40 JGAB CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 225964014 GWRYARLQAWYZJK-DEOSSOPVSA-N 493.585 3.215 0 40 JGAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(C)c(NCc3ccccn3)c2)CCN1Cc1ccccc1 257244914 INILCCJIJTVQFX-VWLOTQADSA-N 457.578 3.075 0 40 JGAB CC(=O)N1CCN(CC(=O)Nc2ccc3nc(C)[nH]c3c2)C[C@@H](Cc2cncc3ccccc23)C1 257245378 IPFIPZMVOKRYBS-HXUWFJFHSA-N 470.577 3.381 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2C[C@@H]3OCC(=O)N(CCc4ccccc4)[C@H]3C2)cc1 257340309 ZFLGJHJHQFSHFR-ZEQRLZLVSA-N 472.545 3.128 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 260912934 YZTBPAHRMLFKLK-FQEVSTJZSA-N 470.522 3.362 0 40 JGAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 408602712 IVBKPMLDIAXWGU-NRFANRHFSA-N 493.629 3.296 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 408661194 MEDJYRVNAYHEJY-IGWOWPFTSA-N 472.847 3.262 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)N5CCOCC5)c4)c3)C(=O)[C@H]2C1 408683720 NNYXCSAVNLGXJT-PKTZIBPZSA-N 473.529 3.257 0 40 JGAB CCN1C(=O)/C(=C/c2cc(Br)cc(I)c2O)N(C)C1=S 409042046 XEUAECCQNJSVET-YHYXMXQVSA-N 467.126 3.179 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2CC)cc1 409166987 HGPFVLOVSIYUTO-SFHVURJKSA-N 481.622 3.353 0 40 JGAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OC 409214105 VZXJITOSUKQUJB-ODLFYWEKSA-N 488.493 3.451 0 40 JGAB COc1ccc([C@H](CC(=O)Nc2ccc(CC(=O)O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524731383 VNLXGGAXXSQLGP-SFHVURJKSA-N 497.500 3.467 0 40 JGAB biogenic CCc1nnc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3c(C)nn(C)c3C)n2)s1 585291653 DWMXPDXSEGJZKX-DOJUMQAQSA-N 466.615 4.060 0 40 JGAB O=C(CN1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)N(CC3CC3)C2=O)C1)N1CCCCCC1 2037879102 SLLPNNVTNJOXHQ-NRRYGQPISA-N 453.627 3.216 0 40 JGAB CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc(N3CCCC3=O)cc2)C1=S 1076713 CLLBHEHIEJLKAK-LJQANCHMSA-N 470.982 3.423 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)n2)cc1 1372809 ZSWNJAZYEABQKQ-UHFFFAOYSA-N 478.534 3.097 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 1374050 JARJWZIIHAKFOW-JOCHJYFZSA-N 478.553 3.387 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1470392 OPKDIQLGXOMFRE-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NC[C@@H]1CCCO1 2720869 CEHNVYGEAWPNPT-INIZCTEOSA-N 452.511 3.393 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)CC1=O 3446161 KXNHQWAWCTWRDW-GFCCVEGCSA-N 452.294 3.240 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCC[C@@H]2CCCC[C@H]21 8922993 RPGHYIMZWUBTKY-QFBILLFUSA-N 479.624 3.122 0 40 JGAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 9075851 RMGGVRKIYNZARK-FKBYEOEOSA-N 460.442 3.150 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9389369 VWDSJYFBZSUDMQ-YHAMSUFESA-N 456.502 3.371 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2nc(-c3ccccc3)oc2C)c(=O)[nH]c1=O 9467546 OCAGDFNKFQISIP-UHFFFAOYSA-N 463.494 3.322 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)C1 9480702 GOZFNNJWRATNNF-QGZVFWFLSA-N 481.574 3.288 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 9509774 OXAIBUMAOSQBDP-UHFFFAOYSA-N 486.015 3.017 0 40 JGAB O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9518890 BECLBUDLEYIBMK-UHFFFAOYSA-N 473.573 3.164 0 40 JGAB O=C(CSc1nnc(-c2ccco2)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9712569 DGKUMTFXGSBCAA-UHFFFAOYSA-N 484.559 3.108 0 40 JGAB Cc1ccccc1-c1nnn(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 9714642 VIORVQLJPYNOOL-UHFFFAOYSA-N 474.974 3.115 0 40 JGAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2 9745729 QVAUSFGURJKURS-UHFFFAOYSA-N 454.518 3.433 0 40 JGAB O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1 10065514 IOUUCZXSJFMLRQ-KRWDZBQOSA-N 454.017 3.294 0 40 JGAB CCOC(=O)C1=C(CSc2nc(C)c(CCSC)[nH]2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 12412593 LPGVUZWUTISZGS-LJQANCHMSA-N 490.607 3.316 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 12629138 CNPSMRKRPIJKQB-CYBMUJFWSA-N 488.347 3.401 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc2c(c1)OCCO2 12822403 XBLGPYVOKNNIJH-CQSZACIVSA-N 466.506 3.014 0 40 JGAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12975187 BVOLMZUDLKCIDZ-HDFUYHJRSA-N 467.635 3.404 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 13506500 RASAHLNMYKGDLZ-JOCHJYFZSA-N 475.586 3.282 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc4oc(=O)ccc4c3)cs2)cc1 13721616 BVPBHZJBJWFWIV-UHFFFAOYSA-N 471.516 3.240 0 40 JGAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCCC1 13722339 MWIJQZLSOWGDFC-VIQWUECVSA-N 484.062 3.332 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14201395 SGTYSVPLVNPRLV-BCHFMIIMSA-N 491.617 3.450 0 40 JGAB CC(C)n1cnn(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1=S 14204645 SBMGZGOKMAIMNQ-UHFFFAOYSA-N 450.417 3.266 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 15198291 UANIFIJWVRZBLL-KRWDZBQOSA-N 464.609 3.146 0 40 JGAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 15614113 ZNQGJRQAJALYMU-UHFFFAOYSA-N 461.653 3.451 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3F)CC2)cc1Cl 16678349 FXAYHRAMEBNULW-UHFFFAOYSA-N 483.993 3.237 0 40 JGAB CCSc1nnc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)s1 19166940 AURKHYZJLXLGKP-LBPRGKRZSA-N 478.625 3.193 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20018872 FNKGEBRDZSRSPM-CQSZACIVSA-N 455.374 3.392 0 40 JGAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n12 20275397 XMKMMFIVTQVXCG-PZHBWIASSA-N 475.353 3.166 0 40 JGAB CSc1nc(N[C@H](C)CO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20437067 ISXPAXYHQVPDCV-GFCCVEGCSA-N 475.640 3.442 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22698007 FPAOZEOEBJRFDA-VWLOTQADSA-N 476.577 3.478 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 23079661 SQXTURRAPFKELA-CYFREDJKSA-N 483.565 3.346 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)cc1 23131567 FSGMSCPSJAVWJT-UHFFFAOYSA-N 463.943 3.232 0 40 JGAB Cc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)cc1 35312456 JRYJVRCBOWEISF-HHHXNRCGSA-N 456.546 3.113 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)N(Cc1ccco1)C1=CCCCC1 35351430 SXLNJPJYRZKGGB-UHFFFAOYSA-N 479.549 3.351 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2)[C@H]1Cc2ccccc2CN1 35806841 JKEUYSMJYKTNTJ-JWQCQUIFSA-N 496.567 3.320 0 40 JGAB biogenic CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)OC(C)(C)C)cn3C2CC2)CC1 51364284 YXYMEJAPSHGYGT-UHFFFAOYSA-N 473.545 3.116 0 40 JGAB CCN(CC)CCCNC(=O)C1CCN(C(=O)N[C@H](C)CCc2ccc3c(c2)OCO3)CC1 58279453 QGPLNWIWIDMWPF-LJQANCHMSA-N 460.619 3.006 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2)n1 59291763 SQVQIMSXEWGRRW-UHFFFAOYSA-N 452.945 3.181 0 40 JGAB O=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CCO[C@@H](c2ccccc2)C1 79486284 QXJZVQAXWYOBIO-RUZDIDTESA-N 479.552 3.380 0 40 JGAB COc1ccc(/C=c2/s/c(=C\C(=O)c3ccccc3OC)n(Cc3cccc(OC)c3)c2=O)cc1 96920433 AVJMMMIPQQNIKX-DWSYLPIJSA-N 487.577 3.476 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2C(C(=O)Nc3ccccc3)=NN(c3ccc(C)cc3)[C@H]2C1=O 100936682 CCASYAKZECJIEJ-FYYLOGMGSA-N 454.486 3.377 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1O 106755773 VBOXKVOHSAEFJF-NVNXTCNLSA-N 455.330 3.212 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1F 216297510 MNDYZPIORMLICD-UHFFFAOYSA-N 489.544 3.473 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1 222886971 SSQFLDHVWGWHHQ-UHFFFAOYSA-N 485.635 3.097 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223043688 CWWAZAUEPADBIY-ZWKOTPCHSA-N 480.030 3.438 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)OC)c1 223674436 UAUZZLSCLBHZGM-YADHBBJMSA-N 464.547 3.195 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223741141 MGAJRBONHFMBDA-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223792519 WBCIXDJZOOMRQA-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223815865 IMYVRLFMGZSDMQ-HSZRJFAPSA-N 491.629 3.478 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224121989 JVWRIGDQSBFUJM-JOCHJYFZSA-N 477.602 3.315 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 224662909 RHGZCDQLEKTQQL-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225482725 ZXXGLUDJOQNQDD-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225660482 BDPXKQAOUYUHKU-HLRQEUIKSA-N 471.573 3.189 0 40 JGAB O=C(c1ccccc1Cn1ccnc1)N1CCOC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257279542 OHCZMWVDIWPERC-DEOSSOPVSA-N 466.925 3.453 0 40 JGAB CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)N(Cc2cccc(OC[C@H]3CCCO3)c2)[C@H]1c1ccccc1 257281031 ONJADCRZGSIPQL-XPGKHFPBSA-N 465.594 3.153 0 40 JGAB Cc1nc([C@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)O)ccc2=O)sc1CCO 257340807 ZHPMRMBPQGRYDA-BEFAXECRSA-N 477.583 3.083 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408656809 JGQQCCFBOZCWSP-DDTVBTAGSA-N 452.551 3.125 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 408702950 KVPYIUQGWXFKMB-UHFFFAOYSA-N 471.623 3.074 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@@H]1c1ccccc1 408870735 WQFYBRDNRZQKHP-JKALPCAWSA-N 497.960 3.171 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 409320994 DPVIGGLBRASBAT-UHFFFAOYSA-N 488.031 3.084 0 40 JGAB COc1cc([C@H](CC(=O)NCCCc2nc(-c3ccco3)no2)c2oc(C)cc(=O)c2O)ccc1O 524729294 MUZANVVVPBIZDD-INIZCTEOSA-N 495.488 3.282 0 40 JGAB biogenic CC1(C)NC(=O)N(CCCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4)C3)cc2)C1=O 585279964 IEWNOSWDVAEHLJ-MHZLTWQESA-N 481.593 3.192 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 846543 LOULMJACUUZEPJ-JOCHJYFZSA-N 452.532 3.310 0 40 JGAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3F)nc2O)cc1 2699263 LHDWNXACSCFHPJ-UHFFFAOYSA-N 451.476 3.332 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3Cl)c(=O)[nH]c2c1 2952068 PXCORCUIJSOIEF-UHFFFAOYSA-N 457.914 3.007 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)c3ccccc3)c2)cc1 3320052 NDEBGALIAIHTLY-UHFFFAOYSA-N 468.531 3.340 0 40 JGAB Cc1c(NC(=O)CNc2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C 3341268 BOIDVMFWJQPHHE-UHFFFAOYSA-N 462.291 3.140 0 40 JGAB CC(=O)Nc1ccc(SCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 3452855 CDIUEEVVTXAKHG-UHFFFAOYSA-N 462.325 3.251 0 40 JGAB COc1ccc(CCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 6973462 VAYRZDQLJYAOMU-UHFFFAOYSA-N 484.574 3.267 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC 8663486 GBXDYUUVAANUKU-CJLVFECKSA-N 481.574 3.479 0 40 JGAB COc1ccc(-c2c(C)oc3cc(OC[C@@H](O)CN4CCC(C(=O)O)CC4)ccc3c2=O)cc1 8718253 DVKJBJZBRYOXLO-IBGZPJMESA-N 467.518 3.313 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)C3=O)ccc2c1 8922920 XXEFFXQQJMKRKS-OQRWROFFSA-N 486.528 3.379 0 40 JGAB O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9168561 BOIUHSYHVWEAAL-UHFFFAOYSA-N 487.361 3.339 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccccc2)cc1Cl 9192566 NIXRCXUYYZVIFC-UHFFFAOYSA-N 459.955 3.251 0 40 JGAB CCn1c(SCC(=O)Nc2nncs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 9289783 PTLYRYGTZWKGKQ-SNVBAGLBSA-N 451.965 3.025 0 40 JGAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302360 AJMQZMLNJFGAAI-UHFFFAOYSA-N 471.602 3.104 0 40 JGAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9479336 IQLWSNTVCNXRSH-LPHOPBHVSA-N 450.557 3.250 0 40 JGAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 9497106 VJWAYVDZIBVTDH-HHHXNRCGSA-N 457.530 3.454 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 9549486 UJRCLMYPVUZBAO-IFMALSPDSA-N 473.529 3.291 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1 9578592 BATPKUGMNCBSOE-UHFFFAOYSA-N 496.980 3.490 0 40 JGAB Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1C[C@H]1CCCO1 9661775 NSEUSWULKLWXBP-LJQANCHMSA-N 494.635 3.172 0 40 JGAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)NC(=O)NC(C)(C)C)nnc23)cc1 9666518 VSYBWRZJWVSOMZ-UHFFFAOYSA-N 478.578 3.117 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Br)cc4F)[C@H]3C2=O)cc1Cl 9748633 WEKSTXHKDAKTAB-IAGOWNOFSA-N 494.708 3.482 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(-c3ccccc3Cl)nc2C(=O)OCC)cc1 9761845 LUOJEPSAOJVFTE-UHFFFAOYSA-N 499.907 3.257 0 40 JGAB O=C([C@H]1CN(C(=O)c2csc(-c3ccc(F)cc3)n2)c2ccccc2O1)N1CCOCC1 9781952 IKLIPALFSBGQIX-HXUWFJFHSA-N 453.495 3.216 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C(=O)c2cccs2)CC1 9913091 XMBZPHHYDUNQME-JOCHJYFZSA-N 485.631 3.189 0 40 JGAB CCn1c(N)c(-c2csc(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccco3)n2)c(=O)[nH]c1=O 10025196 RVJGMWGORXZLAO-QGZVFWFLSA-N 478.534 3.220 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 10130931 JYRLTLTZENSLGZ-KBPBESRZSA-N 462.547 3.022 0 40 JGAB COC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(C)cc1 10273538 PXNJCAXYMLTHFQ-GOSISDBHSA-N 452.891 3.042 0 40 JGAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1 10385436 BUNZMPHNMWWPBT-RBUKOAKNSA-N 471.602 3.108 0 40 JGAB Cc1ccc(CCC2CCN(C(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)CC2)cc1 10583178 IDIQENUBCGUPMN-UHFFFAOYSA-N 452.599 3.027 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1C 11285840 XBPJXVISRCLBMV-HNNXBMFYSA-N 458.486 3.224 0 40 JGAB COc1ccc2c(Cl)c(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)sc2c1Cl 12529653 WLGYBZGDFSDSEF-VIFPVBQESA-N 466.364 3.019 0 40 JGAB Cc1ccc([C@@H](OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 12530619 PFYQXNZPIZXMMX-BDYUSTAISA-N 480.630 3.468 0 40 JGAB CCOC(=O)C1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)oc2=S)CC1 12562893 DJMGKYUBCVPFAX-UHFFFAOYSA-N 494.639 3.280 0 40 JGAB O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1C(=O)NCc1ccco1 12576448 MJNBVOFTPYLKJH-UHFFFAOYSA-N 481.306 3.321 0 40 JGAB O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1)Nc1ccc2c(c1)OCCO2 12638643 DZLHYOUAZXLJQZ-UHFFFAOYSA-N 474.452 3.141 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12778006 HXQWWUBKNDMCMK-UHFFFAOYSA-N 474.533 3.210 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)C1 12785407 NYVRLDMXDOGCCY-MRXNPFEDSA-N 463.987 3.471 0 40 JGAB Cc1noc(C(C)C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12800609 OIVDZSPJDHAJFN-INIZCTEOSA-N 463.556 3.465 0 40 JGAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCN(Cc2cccc3ccccc23)CC1 12893931 KSHQGOXPPPBMRJ-UHFFFAOYSA-N 473.602 3.209 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024590 ULXJDEPEWPLSCT-PXDATVDWSA-N 493.608 3.494 0 40 JGAB Cc1ccc(NC(=O)COC(=O)COc2c(C)cccc2C)cc1S(=O)(=O)N1CCCCC1 13060280 RDPNINRSARWZSN-UHFFFAOYSA-N 474.579 3.347 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 13109589 BUAOERUDHBKVLN-INIZCTEOSA-N 456.520 3.329 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC[C@H](C)c3ccccc3)C2=O)cc1 13149652 GLVLJWHDRKFHFD-IBGZPJMESA-N 487.556 3.419 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)C(C)C)cc1 13502945 FMACIZVNTUYCMQ-QHCPKHFHSA-N 491.679 3.447 0 40 JGAB CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)cc1 14356815 LVBSOASUSDSZSX-QHCPKHFHSA-N 452.599 3.460 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc2c(c1)OCO2 14396150 MNIOREGNXWNESV-UHFFFAOYSA-N 487.578 3.226 0 40 JGAB Cc1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)nn1-c1ccc(F)cc1 15195506 CBWULPGWFIYCAH-UHFFFAOYSA-N 486.573 3.208 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1 16000458 MQILLTBTLNZOQV-UHFFFAOYSA-N 451.504 3.054 0 40 JGAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1Cl 16629515 SYLURWHSMKOGIW-FGZHOGPDSA-N 457.958 3.352 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCCCC4)CCCCC3)CC2)cc1 17913151 UBXRSEWSFMNJKT-UHFFFAOYSA-N 477.671 3.401 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19818518 QLVRPPORPPXGDR-RTWAWAEBSA-N 467.522 3.205 0 40 JGAB O=C(CCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1ccco1 20152866 JCFPZUZDKXTVEY-UHFFFAOYSA-N 455.873 3.304 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c(Cl)c1 20459305 BIDWBVKYMQFHKI-UHFFFAOYSA-N 482.942 3.430 0 40 JGAB O=C(CSc1nccnc1N1CCN(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1 21657193 JPOOHYLYHDTQAK-UHFFFAOYSA-N 492.624 3.383 0 40 JGAB COc1ccc([C@H](NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c2nccn2C)cc1 22471175 XPIQDIPYONJHNV-QFIPXVFZSA-N 490.589 3.412 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4C)cc3)CC2)cc1 22528639 GXYRKSNKCWXQMW-UHFFFAOYSA-N 466.607 3.347 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 22532589 BHCBGLRXGRTCQK-UHFFFAOYSA-N 484.574 3.365 0 40 JGAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4c(Cl)c(C(F)(F)F)nn4C)nc13)O2 22749080 UXKBITVZYJUFAM-JTQLQIEISA-N 490.837 3.248 0 40 JGAB CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)c3ccc(CNC(=O)C(C)(C)C)s3)ccc21 23298427 SWSVQHQQNDOAEL-UHFFFAOYSA-N 469.563 3.488 0 40 JGAB O=C(NCCN1CCCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113853 NZVYCZYLDSUDGA-QFIPXVFZSA-N 478.014 3.289 0 40 JGAB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1 26841602 IUEMKRDNTIHXTN-OHNRDTAOSA-N 499.851 3.268 0 40 JGAB biogenic CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)c(Cl)c1 28207932 KHWLEPLDYRWNIY-UHFFFAOYSA-N 494.738 3.212 0 40 JGAB Cc1csc(=O)n1CCCC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 29830995 UYAHESFJDBLGTL-UHFFFAOYSA-N 461.975 3.046 0 40 JGAB COc1ccccc1CN(C)C(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 30854371 DBTLNBFVUPMUKF-XMMPIXPASA-N 466.559 3.451 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640165 FTYPJZUYRLYNFF-RBUKOAKNSA-N 477.995 3.256 0 40 JGAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)CC1 33170195 SVMAPEXJNXYXRA-UHFFFAOYSA-N 493.589 3.314 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccccc2)CC1 40488387 DVERYDMSSVMKIS-UHFFFAOYSA-N 475.954 3.123 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2 49030419 GREFYTWTMWNEJX-CQSZACIVSA-N 450.538 3.113 0 40 JGAB CSc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N3CCCC[C@H]3C)c2=O)cc1 53391776 UHYGPOHWBVJMQE-ORADVEBASA-N 472.676 3.257 0 40 JGAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2Cc2ccco2)cc1 57642796 GKVJHZIXNDDNDX-UHFFFAOYSA-N 484.516 3.395 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)C(=O)N(C1CC1)C2=O 62572208 HNZBNYKNPQQUQN-UHFFFAOYSA-N 470.323 3.227 0 40 JGAB CCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67338011 DVEPIRDXGDOXCX-QGZVFWFLSA-N 494.061 3.248 0 40 JGAB COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 89502523 XHEAZMQAQGPGHQ-UHFFFAOYSA-N 459.612 3.182 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 96114877 ZHUXRTGHQPBUGS-RCZVLFRGSA-N 486.480 3.197 0 40 JGAB biogenic Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)[nH]c2c1C(=O)CCC2 96817417 QSJHYUFAVQCJMJ-VCHYOVAHSA-N 467.503 3.037 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N3CCc4ccccc4C3)CC2)cc1 101488692 VYBBBUXRMZIMEE-XPNTWCBSSA-N 497.661 3.169 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)o1 108036803 XUYRLYSIWDCMEV-ODLFYWEKSA-N 463.446 3.265 0 40 JGAB CCc1cccc(C)c1NC(=O)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1C 109025935 LBXZQOWBFMDZNS-UHFFFAOYSA-N 467.595 3.398 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222529886 LUPMKBZQNPMKCD-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222555031 JONSBABCYNVSOI-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222639868 ZHYBCWRDQZWMOJ-QGZVFWFLSA-N 480.030 3.438 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)cc1 223032104 FAXWTGUHLRKKOA-UHFFFAOYSA-N 490.557 3.479 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC)s3)Oc3ccc(C)cc32)cc1 223703231 BFQRYILCSSJXKI-KRWDZBQOSA-N 492.604 3.172 0 40 JGAB COc1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 224420460 HBDGZBKASXSKRJ-UHFFFAOYSA-N 460.596 3.306 0 40 JGAB Cc1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccccc1 224542204 BPVYRYLLUFGJJD-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224624887 GAVFJAUEPBTJGI-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224825783 QWIUFOBQSVYECD-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)ccc21 225126217 LRGDBZPAXDQAEG-UHFFFAOYSA-N 451.595 3.064 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225461366 OBEKMVJMQYCSKH-KRWDZBQOSA-N 499.555 3.413 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225730973 ZGWMJOVRFCAUNH-JOCHJYFZSA-N 477.602 3.232 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@H](C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2 229762935 NNOMPFCNQCRAIO-WIHHIMQLSA-N 462.539 3.007 0 40 JGAB biogenic,in-vitro O[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 257343927 ZUZFNLKDCVGHDK-SANMLTNESA-N 458.574 3.333 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3ccccc32)cc1 260888390 MSGHQVPCVZTIJY-RUZDIDTESA-N 496.585 3.464 0 40 JGAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408664351 QEFJEUBIFZHLKJ-UHFFFAOYSA-N 452.385 3.393 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)O 408932338 VUOBKFINMNEGFM-ZDLGFXPLSA-N 456.476 3.142 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 409340719 AORYOMZBRNYECR-UNOMPAQXSA-N 470.503 3.312 0 40 JGAB CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1cnc2c(N3CCCCC3)nc(Cl)nc21 524732176 BJOGWAQFVFLOBN-ZWKOTPCHSA-N 460.026 3.193 0 40 JGAB biogenic Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4cccn4)c3)CC[C@H]2O)c1 585274398 KNEATTAQTAJCIH-FTJBHMTQSA-N 451.567 3.037 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2CCc3ccccc3N2C(=O)CCCS(=O)(=O)N2CCCC2)cc1 589027889 DCBXRGWVPXVEHF-QHCPKHFHSA-N 469.607 3.487 0 40 JGAB COc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SCC2 755458 KPFTZBOBJRMHTM-UHFFFAOYSA-N 494.642 3.330 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(F)c1 903553 ZLAXPCDVIJJHIA-IBGZPJMESA-N 454.506 3.251 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)O 981356 FNNZNPUFAGYJID-NNLQFVHNSA-N 474.466 3.361 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccccc2Cl)C(C)C)c1 2658006 NDAHJGQRKTUWNM-NRFANRHFSA-N 480.030 3.441 0 40 JGAB COc1cc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2cc1OC 2705660 LGXUIFOFQGWLOV-UHFFFAOYSA-N 470.547 3.428 0 40 JGAB COc1cc(/C=C2/N=C(c3ccc(S(=O)(=O)N4CCCCC4)cc3)OC2=O)cc(OC)c1OC 3191622 FQRGGNRCXTXFIV-CPNJWEJPSA-N 486.546 3.232 0 40 JGAB Cc1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C)c(=O)n(-c2ccccc2)n1C 3337857 YVJQIASPBHDVBV-UHFFFAOYSA-N 452.515 3.150 0 40 JGAB O=c1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 5618792 JJJNFNLUKYZAKI-BFLUCZKCSA-N 470.525 3.194 0 40 JGAB COc1ccc(CCNC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)cc1OC 8640543 ZULLQGQCDFFJBQ-UHFFFAOYSA-N 459.593 3.332 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1 8692957 QQKKPIJQYHNQHF-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB COc1ccc(Br)cc1C(=O)N/N=C/c1cc(Cl)c(OCC(=O)O)c(OC)c1 8812601 FSWFYPUXQDOQSO-ODCIPOBUSA-N 471.691 3.347 0 40 JGAB O=C(O)c1cnc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n1-c1ccc(F)cc1 8826060 XFSCOXHDMBGDES-GOSISDBHSA-N 495.598 3.150 0 40 JGAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)c1 8868475 WOAQBGNYXOXIIA-KRWDZBQOSA-N 468.369 3.052 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1 9126195 KEUCQTMCOYDGDL-UHFFFAOYSA-N 456.524 3.175 0 40 JGAB Cc1cc(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9180085 OFPDYMYSUSPBOJ-JOCHJYFZSA-N 481.570 3.127 0 40 JGAB CCCn1c(CNc2ccccc2N2CCCC2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9198724 RDHYKAHGEJWHRV-UHFFFAOYSA-N 455.584 3.436 0 40 JGAB CCN1CCN(c2nc3ccc(OC(=O)c4cccc(N5C(=O)CCC5=O)c4)cc3s2)CC1 9316277 OAIYJVVHKMEVKK-UHFFFAOYSA-N 464.547 3.311 0 40 JGAB Cn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2scc(-c3ccccc3)c2c1=O 9318314 KMYNBSYBKXGPSW-UHFFFAOYSA-N 486.600 3.040 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccccc4Cl)ccc3N3CCC[C@H]32)C1=O 9430129 PSJYUHXTLLVPJW-IBGZPJMESA-N 466.925 3.154 0 40 JGAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 9501981 QPEXAUDWWGJYSW-UHFFFAOYSA-N 496.560 3.359 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)nnc1N1CCOCC1 9549126 WWCLMWYYZYOTHG-SFHVURJKSA-N 494.621 3.356 0 40 JGAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9640707 GLDJZEVMUBRQMQ-KMRXNPHXSA-N 499.523 3.435 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(F)cc1 9694879 QIZGQPTWXCEXEU-UHFFFAOYSA-N 464.744 3.493 0 40 JGAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9948978 QBBKQVGYDOIKNH-LJQANCHMSA-N 461.653 3.434 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCCc1nnc2ccccn12 11915359 JSUDTAKFJNPWOZ-UHFFFAOYSA-N 455.547 3.428 0 40 JGAB CC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)c1 12236840 OJKNNLNKPXXKGV-UHFFFAOYSA-N 454.483 3.105 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(c3ccccc3F)C(=O)[C@H]24)cc1 12642429 VFSUPXYGEQIATC-NRUNVSGISA-N 489.547 3.487 0 40 JGAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12758272 NYPBFFLIYYWSLB-UHFFFAOYSA-N 463.987 3.398 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12805341 XOTOOSSWZZLWHD-HXUWFJFHSA-N 486.396 3.459 0 40 JGAB Cn1ncc2c(N3CCN(CC(=O)Nc4ccccc4Sc4ccccc4)CC3)ncnc21 12849703 LKJLNFHDYHFKBM-UHFFFAOYSA-N 459.579 3.275 0 40 JGAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12894741 XYDXIXHWGSSQTP-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12900514 OCULXCWQCKKOGR-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB CC(C)CN(Cn1nc(-c2ccc(Br)cc2)[nH]c1=S)[C@H]1CCS(=O)(=O)C1 12924282 RXMGVBFDTROUKL-HNNXBMFYSA-N 459.435 3.473 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21 12930290 YBEJRMGZIUTZTG-OAHLLOKOSA-N 474.355 3.359 0 40 JGAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(Cc2ccc(Br)s2)CC1 12974308 IVRCPBHXHSKOMG-UHFFFAOYSA-N 474.475 3.373 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14200754 WBVKLGSYQZFFGR-HUUCEWRRSA-N 492.648 3.155 0 40 JGAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1 14271855 SEKIABGEFSAPTK-UHFFFAOYSA-N 460.987 3.380 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)s1 15364104 MLEPOVHTEASTKK-UHFFFAOYSA-N 455.410 3.059 0 40 JGAB O=c1c2c(nc3sc(SCCN4CCCCC4)nn13)CCN(CCc1ccccc1)C2 15414132 KXZSMEYDRSCXPH-UHFFFAOYSA-N 455.653 3.330 0 40 JGAB CC(C)NC(=O)Nc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 15827234 WSUXDLJTVPBHTF-UHFFFAOYSA-N 458.584 3.321 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 16012514 FNUQXOLZOTYMHU-ZUVQJFRASA-N 491.906 3.352 0 40 JGAB CC(C)(CC(=O)N1CCN(c2ccccc2F)CC1)CC1=NS(=O)(=O)c2ccccc2N1 17112960 GUOXXDFZQQZFPH-UHFFFAOYSA-N 458.559 3.494 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 18078808 VIHXQGOLLAZDBS-OAQYLSRUSA-N 489.594 3.491 0 40 JGAB O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1sccc1-c1ccccc1 18534042 SZCQNHIRUZXXRS-UHFFFAOYSA-N 484.599 3.246 0 40 JGAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccccc1 19818027 KNLLJRMVAQWKLZ-DQEYMECFSA-N 482.584 3.410 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccc(OC)c(OC)c1 20308359 KSJXUMQRZDZTOB-XMMPIXPASA-N 494.544 3.086 0 40 JGAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc2ccccc2c1 21817367 AKNJDQVIJKSQSS-QFIPXVFZSA-N 483.977 3.132 0 40 JGAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)C[C@@H](C)O1 22297894 CPGUXYZYRIRXKD-HUUCEWRRSA-N 480.546 3.394 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCCCC2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 22926350 KVNPWGNATLVNGL-UHFFFAOYSA-N 486.620 3.108 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)Nc1ccc(Br)cc1F 23900688 HBPACEGCKKWCNJ-UHFFFAOYSA-N 472.336 3.088 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1 23967728 MGQQVQSIGOUSNS-UHFFFAOYSA-N 490.969 3.058 0 40 JGAB Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 26045409 AKMYJLOWICMBMQ-UHFFFAOYSA-N 466.629 3.404 0 40 JGAB O=C(NCc1ccccc1)[C@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3 33939879 XXVIXUWDEJDMIY-ZKNIRDGJSA-N 497.526 3.436 0 40 JGAB Cc1cccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1 35430721 PEQMPLPYMBGMCV-UHFFFAOYSA-N 455.356 3.107 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 44880474 WDRWWKDUDWAWJJ-OAHLLOKOSA-N 454.976 3.479 0 40 JGAB CCOc1ccc(-n2ccn3c(S[C@H](C)C(=O)Nc4cc(OC)cc(OC)c4)nnc3c2=O)cc1 46047939 ZSOAXZIGYAMWES-OAHLLOKOSA-N 495.561 3.415 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)ccc3OC)c2=O)c1 57426872 PZNHYJIXCPUDLQ-UHFFFAOYSA-N 465.531 3.237 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 58161259 LMDPKDCJCUTDKG-LJQANCHMSA-N 474.602 3.150 0 40 JGAB COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5cccc(OC)c5OC)no4)ccc3c2=O)cc1 67341521 FCBWFKLUYKEAPE-UHFFFAOYSA-N 472.457 3.422 0 40 JGAB CC(=O)N1c2ccccc2C[C@H]1CN(CCn1cccn1)CC(=O)N1c2ccccc2C[C@H]1C 70037143 VQYNKYIYCFYYAU-YKSBVNFPSA-N 457.578 3.141 0 40 JGAB O=C(c1c[nH]c2ccccc12)N1CC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1 70812721 MCGRDOCJQMMVMK-UHFFFAOYSA-N 457.456 3.003 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1 72191919 CPBYHKZRDTYHAA-UHFFFAOYSA-N 494.602 3.436 0 40 JGAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2cc(C)on2)cc(OC)c1O 96115884 XJXJORCCHALKLT-XMSQKQJNSA-N 464.430 3.344 0 40 JGAB biogenic CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)S1 96117443 YSJBRVPFIZGJLO-JTDSTZFVSA-N 493.655 3.366 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1 100164811 VUQHWNUXYMFITN-ALKLHORSSA-N 485.515 3.374 0 40 JGAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(Cc1ccco1)CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O 101164740 VMTOLTXHEHDERM-CADBVGFASA-N 492.359 3.032 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 106756970 FFRQQZQHGIQPMR-BOPFTXTBSA-N 496.969 3.339 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 115957216 AZLOAPOAIDSLSR-LJQANCHMSA-N 456.543 3.037 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222914784 VRFYCGWSWJGDOE-HSZRJFAPSA-N 487.666 3.444 0 40 JGAB COc1ccccc1N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 222935908 YFLYKLMRHYMINO-XYOKQWHBSA-N 471.623 3.099 0 40 JGAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145434 PHKMVMQMAMSGIA-XMMPIXPASA-N 466.965 3.467 0 40 JGAB Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@@H](C)C(=O)NC1CCCC1 223782917 DASYGDXUIJZQMH-AJSBUHFISA-N 465.594 3.112 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223788373 IUZZSOLWEDZMKI-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)s1 223801948 BXVHRDSFCFPCSY-UHFFFAOYSA-N 492.604 3.022 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)c1 224462028 SLQREOVAUKZYDN-UHFFFAOYSA-N 461.584 3.408 0 40 JGAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224492654 JHMLIKVZZABSHV-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB O=C(CCc1ccc(Cl)c(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224498912 ITKBUWNPLCOSIP-UHFFFAOYSA-N 487.405 3.142 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1cccc(Br)c1 224598937 ANGJCZLZCUHBEV-UHFFFAOYSA-N 480.428 3.127 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)cc1 224674556 AUQWRPDAYFTOLO-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC1CCCCC1 224690920 QCALDMMIGRNUIH-IBGZPJMESA-N 497.617 3.006 0 40 JGAB Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224718259 KPKALGNJTBTHHG-IBGZPJMESA-N 497.617 3.006 0 40 JGAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224816744 PPBJQFZHSNFOMJ-UHFFFAOYSA-N 490.622 3.497 0 40 JGAB CC(=O)c1cccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)c1 224850274 GSEVCIFSRBSVAH-UHFFFAOYSA-N 452.960 3.284 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225055489 KOHSTMKGUFVQDB-UHFFFAOYSA-N 470.964 3.047 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225064570 YQSTZYSPSBZNIR-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225064607 YQSTZYSPSBZNIR-LEWJYISDSA-N 473.639 3.401 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1Cl 225382822 YVLPKWXGXUFHNV-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225706260 RDRBMHLSHLOABY-HXUWFJFHSA-N 480.030 3.438 0 40 JGAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 226014377 NHRKOMYESVDJFX-UHFFFAOYSA-N 481.607 3.276 0 40 JGAB CC(C)n1nnc(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257210217 BTRHMUGLKQRIDJ-QGZVFWFLSA-N 468.993 3.379 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 260789775 MPSFCNYXBQISHU-OAQYLSRUSA-N 487.666 3.444 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260898797 DQOKFDGDDWTMTP-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260941471 CXOOHLHGRRTFTA-LJQANCHMSA-N 489.613 3.376 0 40 JGAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 408526278 ALDNSQJNUFOACE-UHFFFAOYSA-N 468.531 3.262 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 408590587 JWORUSCLGRQFFO-UHFFFAOYSA-N 452.916 3.117 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 408658777 IWGHVNBKYJHJCX-FJFAMUBHSA-N 472.541 3.204 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3n[nH]c4c3CCCC4)CCO2)C1=O 643555798 FQGUWDOOICLQPL-MHZLTWQESA-N 480.609 3.154 0 40 JGAB CNC(=O)COc1cccc(CC(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1521673486 PVFBQZTZUSXKQN-XMMPIXPASA-N 459.537 3.364 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)c2cccc(Cl)c2)n1C 642306 ZJKPBQDJKJCHPY-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB COc1cc(OC)cc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)o2)c1 929509 ZSSMSBKUKUBPIQ-UHFFFAOYSA-N 459.524 3.222 0 40 JGAB COc1ccc(N(C(=O)CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccc2)cc1 938789 UWFVUDUTVYXUSV-UHFFFAOYSA-N 464.499 3.103 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1OC(F)F 3341431 QIAGHXKMTSXYAB-UHFFFAOYSA-N 463.842 3.149 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c1 3349715 IPXXSIMQJOBDIL-UHFFFAOYSA-N 466.943 3.369 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 8707709 IOFGRIBLBUVXFC-AREMUKBSSA-N 455.518 3.081 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)cc1 8880754 NMTMXBNFZCTJSS-UHFFFAOYSA-N 495.582 3.126 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1 9057881 OFMXUVIHGDZKSI-UHFFFAOYSA-N 473.558 3.405 0 40 JGAB O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9219562 SWTVTPZACHBMAD-UHFFFAOYSA-N 457.515 3.182 0 40 JGAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)c1 9292373 XVEAUMQBJVHWAA-SFHVURJKSA-N 460.280 3.110 0 40 JGAB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9481074 VAICZEPRRZGEQC-JQWIXIFHSA-N 452.512 3.373 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)c1 9507966 GVYZWOIUKRNECL-UHFFFAOYSA-N 488.639 3.349 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 9517452 ULFJEMXKVTXCSJ-UHFFFAOYSA-N 489.985 3.078 0 40 JGAB Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1 9518212 DOBNGSARSCHRLY-UHFFFAOYSA-N 465.869 3.267 0 40 JGAB COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9632116 KKSHWVFSLVPIST-UHFFFAOYSA-N 473.595 3.267 0 40 JGAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)COc3ccc(C(C)=O)cc3)C2=O)cc1 9704128 QXFWHVAOEWNLQH-MOSHPQCFSA-N 454.504 3.129 0 40 JGAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1cccc(C(F)(F)F)c1 9827592 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COc1cccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)NC2=O)c1 64965726 WYMCTBYPIHSPJS-UHFFFAOYSA-N 455.580 3.093 0 40 JGAB Cc1ccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C(=N)O)CC2)cc1 82055954 NGTDHSLPFZRYBX-NRFANRHFSA-N 468.583 3.058 0 40 JGAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2)NC(=O)CN1CCCC1=O 95926288 DMUXQIWZSNSSMX-SSZFMOIBSA-N 489.553 3.205 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccs5)CC4)c3CO2)cc1 97943734 MFZGFTOZYPBJRP-OAQYLSRUSA-N 465.579 3.088 0 40 JGAB O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1cccc(F)c1 138225514 YUWZFCHSBDVHMO-CAOCKLPOSA-N 496.502 3.497 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222872786 STZWLZQIVPBMIE-AREMUKBSSA-N 492.572 3.477 0 40 JGAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 222950804 RFQZJVGCLWFIKJ-LBPRGKRZSA-N 482.971 3.198 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)CC1 224761426 HTCWIZLDGYUOSZ-UHFFFAOYSA-N 492.569 3.216 0 40 JGAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224794445 FCJUZCHEXABICO-IBGZPJMESA-N 459.612 3.070 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cccc(Cl)c1)S(C)(=O)=O 225048499 MRGHUZTVAGHYKV-OAHLLOKOSA-N 453.973 3.437 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1C 225247391 BISXBJIKLLSPJE-IBGZPJMESA-N 460.596 3.304 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502098 FHSJIIPLAZKIIC-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(-n4ccnc4C)cc3)C2)cc1 225521386 FULKQJIIWQETSB-NRFANRHFSA-N 452.580 3.206 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225547835 SQFKHAHPLHVRNM-SNJCGAMXSA-N 467.610 3.358 0 40 JGAB CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1 225753424 GZIPNJXCOALLRL-UHFFFAOYSA-N 450.592 3.486 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)c1 225935833 HDXULQAQRGWFSP-UHFFFAOYSA-N 465.575 3.161 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21 257305410 SPWNTRAMCHFHKB-KJFBJOSPSA-N 477.561 3.459 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261009352 UATPPCQHBZXFMG-UXHICEINSA-N 489.638 3.102 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c1 408671193 YTFIVAZHSBZICD-UHFFFAOYSA-N 486.521 3.417 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 409234505 LEGIRBBWZQHGNF-UHFFFAOYSA-N 477.630 3.442 0 40 JGAB O=C(Nc1ccn(CCN2CCOCC2)n1)c1cnn(-c2cccc(C(F)(F)F)c2)c1-n1cccc1 524616952 JRBKPXUCHXHZGZ-UHFFFAOYSA-N 499.497 3.463 0 40 JGAB CC(=O)N1CCCN(S(C)(=O)=O)CCN(Cc2cnc3ccccc3c2)Cc2ccccc21 643588226 CERSWEHEIMTLIR-UHFFFAOYSA-N 466.607 3.255 0 40 JGAB COc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1F 1565554430 ZOZAUZIZTWOACA-LXFBAYGMSA-N 489.547 3.196 0 40 JGAB COc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1ccc(I)cc1 2966968 GCANCWICKMNONO-ZSOIEALJSA-N 466.300 3.224 0 40 JGAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCc3ccco3)c2=O)cc1 4099810 SQXIIHDYIXVHCM-UHFFFAOYSA-N 453.520 3.139 0 40 JGAB CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 6190531 QYJGDWLUXAOKGP-UHFFFAOYSA-N 456.593 3.432 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 8753715 RKBXBEHUMRWDDK-CQSZACIVSA-N 480.439 3.493 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994955 HVXRHNXJCYOAST-XMMPIXPASA-N 484.597 3.330 0 40 JGAB Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9030962 CIBCIYIULXFXHR-UHFFFAOYSA-N 458.906 3.318 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccc(F)cc4)cnn3c(=O)[nH]2)cc1 9106665 KYQQUIVMQHROKY-UHFFFAOYSA-N 467.482 3.131 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)C2(CC(=O)NC(C)(C)C)CCCC2)c(C)c1 9254164 FEGOCYXICMRAQQ-UHFFFAOYSA-N 459.587 3.075 0 40 JGAB Cc1cc(C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1C[C@H]1CCCO1 9283478 VWVNCHKSCJPMEB-FMSQDJPCSA-N 456.583 3.342 0 40 JGAB 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COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 12552288 QTRKMMZTWXYTMG-KDURUIRLSA-N 497.573 3.084 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2-c2nc(C3CC3)n[nH]2)c1OC 12788123 RTDKQZGCCCUJLH-JXMROGBWSA-N 470.507 3.265 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 12794492 LQTKFTDCDKGYHO-MHZLTWQESA-N 463.578 3.420 0 40 JGAB COc1ccc(CN(C)C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(OC)c1OC 12874609 SWHXPWYMWFQOOL-UHFFFAOYSA-N 481.475 3.377 0 40 JGAB CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13505727 BLFBNOYXKXRHJE-RUZDIDTESA-N 498.580 3.202 0 40 JGAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)N(C)Cc3ccccc3)CC2)cc1 13720433 MIUOSYWHBWQVSL-HVIUMASTSA-N 485.650 3.243 0 40 JGAB COc1cc(C(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc(OC)c1OC 13734455 XEDITZKJWKMQGD-UHFFFAOYSA-N 451.523 3.111 0 40 JGAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12 17638372 ATATYKNSCNQLTN-INIZCTEOSA-N 456.593 3.266 0 40 JGAB O=C(NCCN1CCOCC1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 19809030 OAANVMDXTJDBSC-DGCLKSJQSA-N 463.913 3.320 0 40 JGAB COCc1nnc(NC(=O)COc2ccc(-c3noc(-c4ccccc4)n3)cc2OC)s1 21792565 MDHSZFCORXTXIO-UHFFFAOYSA-N 453.480 3.428 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2cccc(Cl)c2)CC1 22918815 FXSURIKZRXNQOC-IBGZPJMESA-N 491.057 3.269 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N[C@H](CN1CCOCC1)c1ccccc1 23957007 PUBBPNXFBMZADM-JOCHJYFZSA-N 474.586 3.315 0 40 JGAB CCN(CC)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 24140230 RPUVRRLABDQVJH-PMACEKPBSA-N 473.639 3.256 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 24658599 WPJOKVMGRGMCTA-HXUWFJFHSA-N 456.498 3.437 0 40 JGAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)S(=O)(=O)c1ccc(F)c2ncccc12 24690632 JRIXWYPIKYWEJG-UHFFFAOYSA-N 455.433 3.487 0 40 JGAB Cc1nc(-c2cc(C)n(CC(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)c2C)cs1 29470172 RODQYJWZBAFUHC-UHFFFAOYSA-N 467.595 3.446 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1OC 32819594 NFEGGTSNCRELTM-UHFFFAOYSA-N 465.535 3.134 0 40 JGAB Cc1ccc2nc3c(c(C(=O)N4CCN(CC(=O)NCc5ccccc5)CC4)c2c1)CCCC3 32889983 MVXJUYFOJDMLRQ-UHFFFAOYSA-N 456.590 3.496 0 40 JGAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)N3CCC[C@H](CNS(C)(=O)=O)C3)cc2)o1 32916055 WOLRWNPTKYYXGZ-QGZVFWFLSA-N 454.552 3.113 0 40 JGAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)Nc3nccs3)ncc2S1(=O)=O 33265359 MQMCSQZLKANOME-UHFFFAOYSA-N 453.958 3.123 0 40 JGAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 33579327 IPYGOVQUFSYWML-UHFFFAOYSA-N 489.613 3.473 0 40 JGAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)cc1 33768538 ZPJNVKVRWOXRLN-INIZCTEOSA-N 453.568 3.283 0 40 JGAB CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC(C)C)cc3)no1)C(=O)CO2 38651648 GZVDATAQGCCSSL-UHFFFAOYSA-N 457.508 3.243 0 40 JGAB COc1cc(C(=O)Nc2nnc(NS(=O)(=O)c3ccccc3)s2)cc(OC)c1Br 40139410 KLOKBZIZEDRMOQ-UHFFFAOYSA-N 499.368 3.371 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4cc(Br)cs4)no3)CC2)s1 40157337 OYKQEFFWJAMWDT-UHFFFAOYSA-N 489.442 3.437 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 49717234 XHZAAVNLHZCGDE-UAKAABGRSA-N 451.910 3.088 0 40 JGAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cc(F)ccc1F 56896445 UEMYILGBRXBWBY-QFIPXVFZSA-N 476.524 3.341 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286133 JVDZGFAXWIQUJI-HSZRJFAPSA-N 470.520 3.267 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1ccc2c(c1)OCO2 67318097 YOQRZLDLISGZHS-UHFFFAOYSA-N 467.441 3.481 0 40 JGAB O=Cc1cc(I)cc(I)c1I 77993728 ROJLASMOZHOOOX-UHFFFAOYSA-N 483.812 3.313 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)c1 95483141 DOWWAKFSFWSKBZ-WQTXXOFMSA-N 460.486 3.109 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222436682 OYOIAHKUQZSSGL-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222474434 OZJUZYJHXZWYHK-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(F)cc2)cc1 223903249 MVCKGCXWXUQLHU-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 225196205 AHONRYGAHZQJBO-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225209261 ZTULSLQENZUNIR-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1cc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(OC)c1OC 226076647 LPWFJAITJBYOKM-LJQANCHMSA-N 476.595 3.080 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 226402301 NXTILTKONQHECS-ZDLMSRMUSA-N 486.524 3.274 0 40 JGAB NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)C[C@H]2O)c1 257199786 AAUUWGPUWMKTJY-NHCUHLMSSA-N 499.493 3.333 0 40 JGAB Cc1nc2ccc(NC(=O)CN3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)cc2[nH]1 257243231 IFZGQEFUIVFNAD-BXKMTCNYSA-N 453.493 3.226 0 40 JGAB Cc1nc([C@@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)n2cc(C(=O)O)ccc2=O)sc1CO 257308162 TVRCJPUETIHRMZ-MAUKXSAKSA-N 463.556 3.183 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 260841328 NUHQYGDLKAGQKF-CYBMUJFWSA-N 458.631 3.396 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c(C)c1 408651004 CQVPMQLWJVYGMA-LJQANCHMSA-N 465.550 3.276 0 40 JGAB COc1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408653212 DJZFWDYKTFPFRV-NBAFEDJBSA-N 496.519 3.069 0 40 JGAB CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 504012872 LCQCXBNKKAGCCX-ZNFWPTJWSA-N 484.593 3.091 0 40 JGAB biogenic CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CC[C@@H]2O[C@@H]3c4cccc(C(F)(F)F)c4OC(C)(C)[C@H]3C[C@@H]21 585261646 GCNUMJNRYGJRQV-LFTAVFPRSA-N 497.558 3.412 0 40 JGAB Cc1c[nH]ccc1=NC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2 1848441826 HVOCZLOUUVFRPL-UHFFFAOYSA-N 452.599 3.273 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(CC4CCCCC4)CC3)O2)cc1 2055795673 BWVMSCQXISDVSG-QHCPKHFHSA-N 452.599 3.478 0 40 JGAB Cc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)cc1C 644486 FRABCDDTWYGJQX-UHFFFAOYSA-N 456.349 3.419 0 40 JGAB Cc1cc2cc(CN(CCO)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2cc1C 914999 RHLNGTFQWRVSGC-UHFFFAOYSA-N 454.470 3.347 0 40 JGAB Cn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 1269531 MTLQEVJFYWVTDK-UHFFFAOYSA-N 474.348 3.149 0 40 JGAB CCCCOc1ccccc1C1(C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)CCCC1 1805487 CFWDJJGYLRUXCE-CMKODMSKSA-N 460.596 3.309 0 40 JGAB biogenic COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(N)=O)c2)cc1 3480984 REYUBOPFAJGHHD-KRWDZBQOSA-N 468.531 3.121 0 40 JGAB COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]2C1 3840389 DTARNWJMXQFFPA-JXFKEZNVSA-N 467.547 3.349 0 40 JGAB biogenic,in-vitro COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2F)CC1 4301419 GFFOZNLFZNQLGH-UHFFFAOYSA-N 454.502 3.253 0 40 JGAB CC(C)COc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(OCC(C)C)cc2)cc1 6134904 QTACWMRFOGJAOB-UHFFFAOYSA-N 484.640 3.013 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2 8685506 JIYHKMPWWHWTIF-NAOSZJFGSA-N 492.613 3.243 0 40 JGAB CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 8916822 SPGSGJRWIYOHPP-UHFFFAOYSA-N 459.937 3.069 0 40 JGAB CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1 8917176 OZKJLFFWJPBBLY-UHFFFAOYSA-N 455.974 3.320 0 40 JGAB COCCNC(=O)c1c(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)sc2c1CCCC2 8917368 UXFLLZQJQVWVJM-UHFFFAOYSA-N 466.563 3.110 0 40 JGAB COC(=O)c1ccc(OC)c(Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCS4)c1 8994383 HTPIFSWFDFQJNL-UHFFFAOYSA-N 451.504 3.309 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(OC(F)(F)F)cc1 9034060 MNVNOCJZMRGAPO-XOBRGWDASA-N 480.395 3.401 0 40 JGAB biogenic Cc1ccccc1OCC(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9387276 VOWVSXOCKXUVQY-UHFFFAOYSA-N 470.529 3.088 0 40 JGAB CC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)nc1-c1ccccc1 9464841 SWYZMUJXIONCIY-UHFFFAOYSA-N 489.550 3.425 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)c1ccc(-n2ccnc2)cc1 9466525 HWMBZSZFWJABTD-CQSZACIVSA-N 452.458 3.204 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)CNC(=O)c3ccccc3F)[C@H](c3ccco3)C2)cc1 9492972 OTGUFNSCELFUGQ-NRFANRHFSA-N 463.465 3.378 0 40 JGAB CC(C)[C@@H](NC(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCCO2 9512983 BHVXAFFMUFZTEK-OAQYLSRUSA-N 455.540 3.135 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)nc(C)n1 9715451 JVBSZZGQHDVHRG-SFHVURJKSA-N 485.591 3.199 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)c(OC)cc1C 9761723 WWEZLAOSXSCWSE-UHFFFAOYSA-N 492.937 3.456 0 40 JGAB Cc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1C 9762311 MDXRQVWCHZWCDY-UHFFFAOYSA-N 458.321 3.313 0 40 JGAB O=c1c(N2CCOCC2)nc2ccccc2n1Cc1nnc(-c2ccc(Br)cc2)o1 9779028 RVYTXTOAXJTIPO-UHFFFAOYSA-N 468.311 3.094 0 40 JGAB CCn1c(CSc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9795410 XVLOHMJCSDCMGJ-UHFFFAOYSA-N 485.591 3.419 0 40 JGAB O=C(c1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849289 ALCQRSLKIFKDJT-UHFFFAOYSA-N 453.481 3.465 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 10031042 XBLCLGTWKIPHRL-UHFFFAOYSA-N 478.530 3.015 0 40 JGAB CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc(OCC)c1OCC 12378149 GHPARIDKSXITIH-UHFFFAOYSA-N 475.567 3.200 0 40 JGAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12486224 NWTVCAZCYGWHEO-DHLKQENFSA-N 475.545 3.388 0 40 JGAB CC(C)[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)c1cccs1 12575534 BRMBSLRIRMOZBO-HSZRJFAPSA-N 490.651 3.102 0 40 JGAB C[C@H](N[C@@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12627430 KNQMSNWQSVJONT-OALUTQOASA-N 467.595 3.335 0 40 JGAB Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(c3ccccc3F)C(=O)[C@H]24)cc1 12642435 VFSUPXYGEQIATC-SUWSLWCISA-N 489.547 3.487 0 40 JGAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)NC[C@@H]1CCCO1 12683124 LTCUNQHYNQRSOZ-AWEZNQCLSA-N 459.593 3.365 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)NC(=O)C(C)(C)C)c1 12850140 PJZCDGIMHAYIMC-MRXNPFEDSA-N 461.584 3.400 0 40 JGAB COc1ccccc1[C@@H]1CN2C(=O)CN(CCCCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12876417 RFIBMCBLOSJBRJ-DCFHFQCYSA-N 461.562 3.371 0 40 JGAB biogenic C[C@H](OC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C 12894455 DUUXCWILNBTAMT-SUMWQHHRSA-N 472.929 3.135 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(C(F)(F)F)cc1 12932445 RDXAKPAQBPQTON-UHFFFAOYSA-N 466.847 3.374 0 40 JGAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13131764 ONRYEKXUVXVXRB-UHFFFAOYSA-N 496.427 3.313 0 40 JGAB COc1ccc([C@H]2[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]3ON2C)cc1 13396580 OFHVCFCZKMVWME-IXDOHACOSA-N 484.862 3.146 0 40 JGAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3OC)CC2)cc1OC 13505090 RBYINAXJQAMIEI-VWLOTQADSA-N 490.564 3.252 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13508976 COVCUINURXMVAI-HHHXNRCGSA-N 499.571 3.479 0 40 JGAB CC[C@@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716381 WLILKVMIEXGDKK-NRFANRHFSA-N 470.595 3.285 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(SCc2cscn2)cc1)[C@@H]1CCS(=O)(=O)C1 14246955 KPIYJFWNAHYPNV-WMLDXEAASA-N 468.622 3.016 0 40 JGAB COC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@@H]1C(C)(C)C(=O)OC 15276718 CNMXMBVWXRIWGK-MNOVXSKESA-N 464.106 3.203 0 40 JGAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 16228104 YXJDLPBPFXIQAZ-UHFFFAOYSA-N 494.573 3.386 0 40 JGAB C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 20467199 ZIOXXWSNAPVHHK-GVGXLFMHSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1C 22268552 TZIMIKLTJPNQAB-QFIPXVFZSA-N 481.574 3.021 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 22529169 KCECRQJGXSXOBB-IBGZPJMESA-N 466.943 3.463 0 40 JGAB CCOCCCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nc2ccc(Br)cc2c1=O 23223684 JFEZAGNGAFVLJH-GASCZTMLSA-N 498.443 3.314 0 40 JGAB O=C(CN1CCSc2ccccc21)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 27347389 VESPOSYSMVCVEQ-UHFFFAOYSA-N 457.621 3.363 0 40 JGAB Cc1ccc(CCC2CCN(CC(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)CC2)cc1 29168702 VWJKBZPWHOMPJU-JOCHJYFZSA-N 458.628 3.143 0 40 JGAB CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1cccs1 29989677 WPSPNSBSRAQVEA-UHFFFAOYSA-N 457.625 3.342 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cn4ccnc4)cc3)C2)s1 30217448 HCEDFLBCHKFMLF-HXUWFJFHSA-N 458.609 3.018 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)N2CCOCC2)cc1 30522273 DXOIXALSWDLSEV-NRFANRHFSA-N 489.498 3.406 0 40 JGAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 30864108 DSAGGTRCFDWURW-UHFFFAOYSA-N 478.523 3.355 0 40 JGAB CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C(C)=O)CC3)C[C@H]2C(C)C)cc1 30879866 BOSYPKZYCXNERA-GNKBHMEESA-N 496.652 3.310 0 40 JGAB biogenic,in-vitro Cc1ccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1S(=O)(=O)N1CCCCC1 31499968 VKFIUFNLLHECBF-IBGZPJMESA-N 453.568 3.190 0 40 JGAB CCOC(=O)C1=C(CN2CCn3cccc3[C@@H]2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F 32857902 YZYQEWYOABUDBJ-VBKZILBWSA-N 460.481 3.337 0 40 JGAB O=C(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1 33005196 CKENMJQJPZMKRS-UHFFFAOYSA-N 459.340 3.485 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1OCc1cc(=O)n2cccc(C)c2n1 33067920 IFZDSXQFNIIEOB-UHFFFAOYSA-N 482.496 3.125 0 40 JGAB NC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1Cl 33558329 DBARSHMYHRBYAR-NTUHNPAUSA-N 478.686 3.473 0 40 JGAB O=[S@]1c2ccccc2N(CCCN2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21 33753848 UFPPOFUTIWYLNR-WJOKGBTCSA-N 453.530 3.324 0 40 JGAB in-vitro CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 35267019 FPHUCIWQASRWAZ-SSOJOUAXSA-N 477.590 3.364 0 40 JGAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390751 PPIGVEFAYXLMPM-MRXNPFEDSA-N 463.925 3.359 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1OC 57426519 CHEYGOYUQVKBDE-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 95116881 NSRONUZJOKTFDO-OAQYLSRUSA-N 495.601 3.187 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Br)no4)[C@H]3C2=O)cc1 97931225 SAQQJLWZBXWJDV-ZWKOTPCHSA-N 497.309 3.391 0 40 JGAB COc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1 100254901 YKIYJOQENHQQLE-QGZVFWFLSA-N 476.356 3.477 0 40 JGAB CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1cc(Br)c(OC)cc1OC 101114293 WZRZSHNGORZGDB-MRXNPFEDSA-N 455.330 3.290 0 40 JGAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1)c1ccc(F)cc1 101226524 APDMPGMVWQZZTG-FJTLNLNDSA-N 451.494 3.164 0 40 JGAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 222720384 XMLFFIOHGURFMZ-UHFFFAOYSA-N 452.532 3.488 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222936030 DRKWJWXCLHBPFK-HSZRJFAPSA-N 463.578 3.437 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)S(C)(=O)=O)c1 222995498 YPVLOVGZUIRSDJ-UHFFFAOYSA-N 459.568 3.315 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223533431 FZIGWUWKBLYKAS-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223879217 HHZSHKDYOAPPOP-KRWDZBQOSA-N 493.576 3.207 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1 224002404 ODISSHFCRZIVNV-HNNXBMFYSA-N 496.345 3.232 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224218630 KUMKICGHIUYHSB-HSZRJFAPSA-N 473.639 3.339 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224875235 WUGQXHUAEQVDQD-IBGZPJMESA-N 477.602 3.170 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)ccc21 225083320 OPNQCKNDBVIYDF-UHFFFAOYSA-N 484.397 3.250 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225112278 YVNCFBICEMEPAX-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 225482315 DWZSZYRTJKASPG-QFIPXVFZSA-N 478.636 3.067 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225541077 PZTNPJPGGWYYMX-SFHVURJKSA-N 480.030 3.356 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 225847197 HRXCQIJLYULJDR-CQSZACIVSA-N 478.958 3.212 0 40 JGAB CC(C)CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 245230641 VPXKMPZXTNBIBY-YGLIVSPPSA-N 499.677 3.400 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(COc3ccc(Cl)cc3)(CC(N)=O)CC2)cc1 257199873 ABBYVXAUDCCDTC-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260923836 UNQOQHJDUXMRJD-HXUWFJFHSA-N 473.639 3.205 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)CC1 408543509 DXFDMDCSPFXJRS-UHFFFAOYSA-N 465.959 3.364 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1 408661655 BRRXDDYYFURDHO-UHFFFAOYSA-N 472.494 3.171 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 408666631 RJHMRBVXNZEPFA-AVDACDSBSA-N 478.932 3.240 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1cccs1 409166632 DKBBPTJBOUXUJR-QIPHDZALSA-N 476.526 3.461 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1ccnc1C 585271002 FEJZRNKKFVQKKY-MHZLTWQESA-N 481.593 3.230 0 40 JGAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)Cc3csc(N)n3)CC2)C(=O)N1 643571996 XXPYVAXLRMPGEI-QGZVFWFLSA-N 456.612 3.187 0 40 JGAB COc1cc(NC(=O)c2cc3cccc(OC)c3oc2=O)ccc1S(=O)(=O)N1CCC(C)CC1 902040 UXRUBINFQXKSAQ-UHFFFAOYSA-N 486.546 3.483 0 40 JGAB CCCc1cc(=O)n2c(C(=O)N3CCOCC3)c(C(=O)Nc3cc(C)ccc3C)sc2n1 959678 ZHQRNTXMWVVBIW-UHFFFAOYSA-N 454.552 3.050 0 40 JGAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 2150421 DVBOIDLTRVIXST-DPLHUUCSSA-N 486.572 3.236 0 40 JGAB biogenic COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1OC 2658005 LLZOSLQUNFXIOM-UHFFFAOYSA-N 481.574 3.467 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(=O)c2ccccc2)c1 3418476 KVWAZXLNBUCJQV-NRFANRHFSA-N 480.542 3.346 0 40 JGAB O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5433636 ROMZKSZXAJDKAY-ZHNGQKSSSA-N 462.462 3.068 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6168011 RGFQSJAQCJWVPO-JRXNCPAPSA-N 485.565 3.355 0 40 JGAB COc1ccc(CN(C(=O)COc2c(C)cc(C)cc2C)[C@H]2CCS(=O)(=O)C2)cc1OC 8384443 VWDCYEZHBYPWRJ-FQEVSTJZSA-N 461.580 3.224 0 40 JGAB CCOC(=O)[C@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)P(=O)(OCC)OCC 8651830 KZCMWRJJNLJDQV-SFHVURJKSA-N 458.473 3.169 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 8686912 GZZGCYWUABWJPH-UHFFFAOYSA-N 499.932 3.384 0 40 JGAB O=C1c2ccccc2C(=O)N1CCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1 8762561 IRTLTDPBGXIXRJ-UHFFFAOYSA-N 456.454 3.037 0 40 JGAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 8929181 KRXITVFFKFYLNR-UHFFFAOYSA-N 487.487 3.132 0 40 JGAB Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCC(NS(C)(=O)=O)CC3)c2c1C 9050155 ZLVJLRSCRXFXQF-UHFFFAOYSA-N 451.662 3.058 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCN(C(=O)c2cccs2)CC1 9056159 XAJFZWDKBPCIJM-UHFFFAOYSA-N 459.622 3.288 0 40 JGAB O=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9111806 PIDBHWVBCFNCBX-IBGZPJMESA-N 470.576 3.126 0 40 JGAB COc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N(C)Cc1ccccc1 9392993 RXXKWTAMXTUVEQ-HXUWFJFHSA-N 482.558 3.086 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(NC(=O)c2cccs2)cc1 9461275 HQUBMDQKSXEPAJ-UHFFFAOYSA-N 471.560 3.274 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 9699297 ISFYGPWDORNQLT-HSZRJFAPSA-N 471.535 3.217 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 9834087 ZGQFRZYXDSIKIU-UHFFFAOYSA-N 454.470 3.201 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OCC)cc1 9969277 LEXSFMRWJYCVPH-NRFANRHFSA-N 458.536 3.039 0 40 JGAB COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974457 ZZCOKKQBLPJWQI-INIZCTEOSA-N 467.385 3.175 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc(C(=O)OC)c1 10434130 BBDLCTCIPGYZMY-UHFFFAOYSA-N 476.551 3.062 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N([C@H](C)C(=O)NC2CCCCC2)C(C)(C)C)cc1 12473578 JBDCQOUPPHYZOE-CVCYQNGTSA-N 463.644 3.147 0 40 JGAB Cc1ccc([C@H](OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 12530622 PFYQXNZPIZXMMX-AHKZPQOWSA-N 480.630 3.468 0 40 JGAB O=C(CNc1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12632782 HWYGDLLHOFTSAE-UHFFFAOYSA-N 475.517 3.386 0 40 JGAB COc1ccccc1NC(=O)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 12710685 WXYIIRATSAYUGK-UHFFFAOYSA-N 478.549 3.438 0 40 JGAB COCCNS(=O)(=O)c1ccc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1 12913244 ISEYNHVHWHASKC-UHFFFAOYSA-N 452.576 3.347 0 40 JGAB CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OCC 12971496 SDVDLBNBWZGSMX-UHFFFAOYSA-N 478.586 3.383 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cn3nc4cc(C)c5ccccc5n4c3=S)CC2)cc1 13071284 HPQCRKKFOZWNIB-UHFFFAOYSA-N 483.619 3.300 0 40 JGAB 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O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1cccc(Cl)c1Cl 22884503 XWMUYBKJPCJCSJ-UHFFFAOYSA-N 462.380 3.140 0 40 JGAB CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccccc1 23907625 SKNCHARVXTXFHO-UHFFFAOYSA-N 451.596 3.206 0 40 JGAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC[C@@H](C(C)C)N2CCOCC2)c1 25327435 SDPWRJMGHZFSQG-NRFANRHFSA-N 496.029 3.236 0 40 JGAB Cc1cc(/C=C/C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccnn1C(C)C 32718806 PAUIJJJKSAMYSZ-BWQMBOKRSA-N 474.627 3.079 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1 32882112 JOFYDLVAYMDYLB-SFHVURJKSA-N 451.306 3.394 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)C[C@H](NC(C)=O)c2cccs2)CC1 32882179 FFPATNYTZKIHGZ-GHTZIAJQSA-N 463.987 3.027 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(O)c(Cl)cc(Cl)c1Cl 32914239 XNOFCNCFVIPIMC-UHFFFAOYSA-N 479.769 3.303 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N1CCC[C@H](C(=O)NCC(C)C)C1 32924990 FBCJXIWRRYNTFQ-NRFANRHFSA-N 471.623 3.098 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NC2CCC(C)CC2)CC1 33310053 OBCBVPDUSYMMAH-UHFFFAOYSA-N 494.061 3.201 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]([C@@H](C)O)N[C@]12C(=O)Nc1c(Cl)cc(C)cc12 35883732 XSJZZPQIFFRAED-XTCCUWNUSA-N 464.349 3.455 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)[C@@H]1C 36384563 MMHKKJOKVPEFIL-QOPYNNCTSA-N 469.369 3.411 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(OC)c1OC 43748384 CRNNNYLSRCXEEX-INIZCTEOSA-N 482.986 3.083 0 40 JGAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccc(C)c(C)c2)n1 46085598 CLKBWFXRFYWWTH-UHFFFAOYSA-N 452.964 3.079 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1 57473336 KKMZXJOOFFSHJE-UHFFFAOYSA-N 462.531 3.065 0 40 JGAB O=C1c2ccccc2C(=O)N1C[C@@H](O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 62613697 IDJZDLPMWBEQCP-QGZVFWFLSA-N 483.981 3.270 0 40 JGAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)cc(OC)c1OC 67237842 JDNBWLRVOFEGTI-UHFFFAOYSA-N 460.556 3.446 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)cc1 67694806 IPQUODPMJYORIY-SFHVURJKSA-N 477.586 3.419 0 40 JGAB COc1ccc(N(C[C@@H](O)COc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117110 LQGXZSIPMZBSOL-OAQYLSRUSA-N 488.537 3.428 0 40 JGAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc3cc4c(cc3[nH]c2=O)OCCO4)CCO1 96117481 XZERLLXXMSJKRN-RBZFPXEDSA-N 498.561 3.106 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96855726 RZVFNEACSXLXJN-GZTJUZNOSA-N 461.902 3.062 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c3)CC2=O)cc1 100398922 REDVOSHNOKUOBM-ZQMYSKGWSA-N 474.513 3.499 0 40 JGAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(Cl)ccc1Cl 102597142 RYYJRRFYQROFBS-ATTDUZETSA-N 451.331 3.298 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222915579 FFHWRJGMNJNSAF-QFIPXVFZSA-N 494.057 3.481 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223026049 RYMDPKCCICTLDL-SFHVURJKSA-N 495.592 3.373 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223149620 KIRGSFAAEZBSBU-QFIPXVFZSA-N 489.638 3.183 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c(OC)c1OC 223646525 QQXZHEOHHUQVOR-UHFFFAOYSA-N 464.584 3.192 0 40 JGAB O=C(NCCOc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224353166 KKBJKXPDIQVVPL-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O 224865103 CHPGXRUUDFYEHB-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225081374 ABUQQZUJRKHTNJ-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)sc(=O)n2CC 225124184 TXMCSIRJFONEHZ-GOSISDBHSA-N 463.581 3.275 0 40 JGAB Cc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225505771 DLBZDOZJIJQYMT-CYBMUJFWSA-N 466.972 3.498 0 40 JGAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559415 AXFXGCNELOWKFY-UHFFFAOYSA-N 471.579 3.022 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671457 YCBOCGBPALGEBL-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 225681509 JDKXEGVEWGQORW-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225705857 SXALUZAVCQDKIO-QFIPXVFZSA-N 473.639 3.401 0 40 JGAB CCn1c(CCCC(=O)N(C)C[C@]2(O)CCCN(c3ccc(F)cn3)C2)nc2ccccc21 257234858 GVJSSFZVTLWEQJ-RUZDIDTESA-N 453.562 3.403 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260817902 WPJQBXRRLXXTPG-HXUWFJFHSA-N 487.666 3.390 0 40 JGAB COc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1 408532189 NMEBLTULFLMREI-UHFFFAOYSA-N 473.986 3.492 0 40 JGAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)CC1=O 408669543 WLBQUAKYZZGZIK-LJQANCHMSA-N 452.507 3.133 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 408703676 WPIQTYZZTUBNCQ-UHFFFAOYSA-N 485.027 3.317 0 40 JGAB O=C(COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1)Nc1ccccc1 409212627 RPRBJLOHLGRGOL-HYARGMPZSA-N 488.475 3.375 0 40 JGAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@@H]1c1cc[nH]n1 643558442 LNIKOZRDNUFFSJ-HSZRJFAPSA-N 479.625 3.077 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCCC1)CC2=O)N1CCOCC1 958317708 GPARXVYAYHFCEX-GOTSBHOMSA-N 481.637 3.093 0 40 JGAB Cc1noc(C)c1C(=O)NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1 1775963781 CHFWMNQECQYYCZ-HNNXBMFYSA-N 479.415 3.367 0 40 JGAB biogenic,in-vitro COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 855853 WCMJIHRVKMBMHC-CQSZACIVSA-N 450.731 3.479 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)cc12 878509 AHLPAPYFQKUHRX-UHFFFAOYSA-N 478.662 3.396 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1cc(Cl)cc(Cl)c1 2659572 QYFLYNBDLNHNHU-UHFFFAOYSA-N 473.334 3.279 0 40 JGAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1cccc2nsnc12 3435662 VWHUPYTZJDRXST-KRWDZBQOSA-N 458.565 3.033 0 40 JGAB O=C(CN(Cc1ccccc1C(F)(F)F)C(=O)CNC(=O)c1ccco1)NC1CCCC1 4388555 UUGRABRWPYESFV-UHFFFAOYSA-N 451.445 3.116 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cc2)c1C 6341614 GSYKFXFABIUBPS-KRWDZBQOSA-N 487.603 3.243 0 40 JGAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8746702 DVGWSLOMTDPWQI-UHFFFAOYSA-N 454.460 3.475 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccc(Br)cc1 8927475 DAPPDGQEPBHELD-AWEZNQCLSA-N 479.714 3.022 0 40 JGAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2coc3ccccc3c2=O)cc1 8971378 DQLVRIAWSHDDBU-VWLOTQADSA-N 469.497 3.240 0 40 JGAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)cc1 9089055 STDISVGWQZXTQS-KRWDZBQOSA-N 459.550 3.440 0 40 JGAB CCn1c(SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1cccs1 9119626 VNPIVSVMTMLLPE-UHFFFAOYSA-N 485.591 3.426 0 40 JGAB Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1C 9283957 KAYBWUGLRLNBCC-MRXNPFEDSA-N 454.508 3.078 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1 9409569 WWWANQCFYVYLGB-UHFFFAOYSA-N 478.505 3.449 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)NC1CCCCC1 9449602 XCOMMCLYHSIGNM-GOSISDBHSA-N 470.591 3.428 0 40 JGAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9469774 PCUYKUOVBISXAT-AREMUKBSSA-N 480.524 3.421 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)N3CCCCCC3)s2)CC1=O 9517921 ACLQKVJDKNCOQD-OAHLLOKOSA-N 489.623 3.033 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O 9592305 UJRRXJZYZUYAFY-UHFFFAOYSA-N 495.513 3.385 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9614755 JBHOPDOBKXZFFU-GOSISDBHSA-N 471.579 3.107 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)Cc2ccco2)cc1 9717181 ZQNBYGTUFKTOLE-UHFFFAOYSA-N 469.563 3.254 0 40 JGAB CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCC2 9745736 PNSPPNIRDDIGRO-UHFFFAOYSA-N 454.518 3.433 0 40 JGAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc(F)cc1 9831234 HUEYZUAXVSRACF-UHFFFAOYSA-N 455.493 3.481 0 40 JGAB Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 9860654 VIVXTOMDADCMML-OALUTQOASA-N 464.012 3.301 0 40 JGAB NC(=O)c1oc2ccccc2c1NC(=O)c1cccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)n1 11853063 DFIWOUWQFMFBSB-UHFFFAOYSA-N 483.440 3.276 0 40 JGAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11866981 BJTGSPSHGBXHGF-HRFSGMKKSA-N 484.593 3.093 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)Nc1ccc2c(c1)OCO2 12140767 OFRXNSQXHIPGES-UHFFFAOYSA-N 473.416 3.405 0 40 JGAB O=C([C@@H]1CN(C(=O)COc2ccccc2-c2ccccc2)c2ccccc2O1)N1CCOCC1 12567462 UTRNCRYNWWMFAX-VWLOTQADSA-N 458.514 3.385 0 40 JGAB Cc1oc2cc(O[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccccc1 12599312 BPLHKQYVCSLOGX-AEFFLSMTSA-N 455.532 3.181 0 40 JGAB COc1cccc(OC)c1C(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 13083156 KWLQDNPCLBHRPG-UHFFFAOYSA-N 492.511 3.151 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)ccc1Br 13165111 WZLLKMIYHDQICT-KRWDZBQOSA-N 459.340 3.330 0 40 JGAB O=S(=O)(c1ccc2oc(SCc3nc(-c4ccccc4)no3)nc2c1)N1CCOCC1 14141947 UZEBYJRWIAMJPR-UHFFFAOYSA-N 458.521 3.191 0 40 JGAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc4c(c3)OCO4)co2)s1 16047768 YMSVPALKBHHBCH-UHFFFAOYSA-N 461.477 3.080 0 40 JGAB O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 16090835 XPWANLNYSALNDP-UHFFFAOYSA-N 482.933 3.195 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cc1 16689720 XMSXYSHSMITPCD-IBGZPJMESA-N 498.432 3.359 0 40 JGAB CCOc1ccc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cc(OC)cc(OC)c4)nn32)cc1OC 17315394 BPMOFOIGJPKQRF-NRFANRHFSA-N 465.510 3.144 0 40 JGAB COc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cs2)cc1OC 18947227 VQSBJVDVBROZJF-UHFFFAOYSA-N 491.566 3.113 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC 20017840 UAXKSCFMDVYCSI-OAHLLOKOSA-N 450.532 3.121 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccccc1F 20308315 QOODOQQOVOFLJK-JOCHJYFZSA-N 452.482 3.208 0 40 JGAB CCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl 20768694 UKBTWAKELSJQKL-UHFFFAOYSA-N 458.989 3.002 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 21598744 LHXITDFFSFGOOL-OAHLLOKOSA-N 465.535 3.175 0 40 JGAB COc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)CC2)c1 21882451 PTIZIXJTGIIOGD-INIZCTEOSA-N 466.607 3.399 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 22930412 LQRKAPLRCYBUCH-NTEUORMPSA-N 457.622 3.495 0 40 JGAB CCS(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3cc(OC)ccc3s2)cc1 22998380 AYCIWDUXEIFUKS-UHFFFAOYSA-N 489.619 3.078 0 40 JGAB O=C(CCn1cnc2c([nH]c3ccc(F)cc32)c1=O)N1CCN(c2ccc(Cl)cc2)CC1 23125500 ZCINLIPGWNDZGR-UHFFFAOYSA-N 453.905 3.409 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O 23953650 WWXVBBDVXJEVTM-XMMPIXPASA-N 468.941 3.081 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)N1N=C(c2ccco2)C[C@H]1c1ccco1 32671812 OLKWGBHCZQKIOU-IBGZPJMESA-N 478.530 3.435 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)C2=O)cc1 33477488 SFKPYDNZZBQLJM-UKQGIEBLSA-N 499.564 3.441 0 40 JGAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1Cc1ccco1 35414136 HBQFEQATAMBITD-UHFFFAOYSA-N 488.635 3.052 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Cl)cc2)C(=O)N3)cc1Cl 35432704 ZBWDXRBBVGNXBG-UHFFFAOYSA-N 452.363 3.402 0 40 JGAB Cn1cc([C@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(C(=O)O)cc21 36359919 KHRLPQCKORTOIH-JOCHJYFZSA-N 471.941 3.352 0 40 JGAB O[C@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 44608530 ZEJKXJXUVQVSEA-ACFIUOAZSA-N 450.531 3.452 0 40 JGAB CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OCC(=O)N(CC)CC)c(Cl)c1 58299282 RQPHMMVTUCDECM-WMLDXEAASA-N 456.008 3.473 0 40 JGAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)NCc1ccccc1Br 67217933 YWHNVSAFTQOLHI-UHFFFAOYSA-N 488.338 3.432 0 40 JGAB O=C(c1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 89851207 WLFBPEOQFQWZSR-UHFFFAOYSA-N 464.543 3.272 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)Nc2c(Cl)cc(Cl)cc21 95474734 HCCVYRHIVWMMRX-LJQANCHMSA-N 455.265 3.384 0 40 JGAB Cc1cc(=O)c(OCC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c[nH]1 95480928 GQKHQLCGVVPPSZ-UHFFFAOYSA-N 453.489 3.274 0 40 JGAB COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)n[nH]c1Cc1ccc(OC)cc1 96116081 BNYNLDGWGUPAEL-KRWDZBQOSA-N 454.479 3.190 0 40 JGAB biogenic CCOc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)cc1 97161557 MOXVDFULEYWKGY-QFIPXVFZSA-N 495.967 3.200 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 100032976 VMSKQADEBYZSIS-HZPDHXFCSA-N 454.220 3.204 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100772143 UJDWMJUPHRWHSD-GFEQUFNTSA-N 469.623 3.074 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl 102825125 DKKBNVSONYOQDW-VLOXRPPESA-N 496.972 3.377 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O)N1CCOCC1 214293073 WMTVINRMNKDIEO-LTGZKZEYSA-N 468.531 3.040 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CCN1CCOCC1 223155421 ATMWBZPWOUFOEA-YADHBBJMSA-N 469.014 3.225 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223261082 UMOYBIKCDRDALK-IBGZPJMESA-N 491.629 3.488 0 40 JGAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224491063 HKJZALIXDRRWND-JOCHJYFZSA-N 460.596 3.269 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224985466 GRGRKKBAOUXXPG-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224986069 LLCAZDRVRCQHHX-NRFANRHFSA-N 485.650 3.361 0 40 JGAB COc1cc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(C)(=O)=O)c(OC)cc1Cl 225033953 FQZSFMJJUFKXKD-UHFFFAOYSA-N 454.976 3.261 0 40 JGAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225194035 GNTMYTPYZPPYHK-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 225430959 FVVUDJRHQCTSSX-KRWDZBQOSA-N 477.602 3.053 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1ccc(C)cc1C 225680925 KZUHLQSRGJNRBB-IBGZPJMESA-N 460.596 3.143 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O 225706125 XQHXKTZIKSJLAU-QFIPXVFZSA-N 473.639 3.347 0 40 JGAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 225964778 NOCBXSRYBDYGSL-DEOSSOPVSA-N 493.585 3.197 0 40 JGAB Cc1nc([C@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)O)ccc2=O)sc1CO 257252423 JUSYFFIROXCRHK-KDOFPFPSSA-N 463.556 3.040 0 40 JGAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1 408581817 UOCKJBXSOOSBHW-NRFANRHFSA-N 489.576 3.077 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1OC 408604583 DYFLPTSEUSZFKB-SFHVURJKSA-N 490.622 3.441 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1Cl 408658300 ILHNIEKUTBPPJB-LATRNWQMSA-N 450.878 3.447 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 408665197 QXPZCNRVPNLFIT-IBGZPJMESA-N 495.532 3.137 0 40 JGAB COc1cccc(OCC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c1 643578506 FDOFQWOHLHRSDJ-UHFFFAOYSA-N 496.604 3.380 0 40 JGAB Cc1ccc([C@H]2OCCC[C@H]2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1 1148114519 VAFDAUZKUFVAGH-UARRHKHWSA-N 452.551 3.351 0 40 JGAB O=C(Nc1ccc(Cl)cc1)N1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCOCC1 1772595225 DUEVEFNHGMBIBK-OAQYLSRUSA-N 454.958 3.407 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 1373171 HOPDWZXZZCCPMJ-UHFFFAOYSA-N 470.533 3.409 0 40 JGAB Cc1cc(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1 2131655 MMKYMEZOBIWZRU-FOIQADDNSA-N 478.501 3.485 0 40 JGAB biogenic CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(I)cc2)cc1 3263876 BZAQWPYMPRZOQS-LLVKDONJSA-N 452.248 3.434 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)ccc1Cl 3316650 LPLKKPHICTVUCF-RVKKMQEKSA-N 459.008 3.468 0 40 JGAB COc1cc([C@@H]2N(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)ccc1O 3669584 DRQQVOJSPXVJIS-HSZRJFAPSA-N 488.587 3.103 0 40 JGAB COc1cc(C(=S)N2CCOCC2)cc(I)c1OC(=O)Cc1ccccc1 6906066 IXLKPFMMCKOJEC-UHFFFAOYSA-N 497.354 3.456 0 40 JGAB O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 8742906 SDFDJNSQTCCFRD-VKFONMJVSA-N 458.381 3.144 0 40 JGAB biogenic O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8894519 SNTDHYDOBJXYEN-IBGZPJMESA-N 479.587 3.128 0 40 JGAB COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994656 APIOCIGJARNAFU-UHFFFAOYSA-N 460.534 3.201 0 40 JGAB Brc1cc2c(cc1Br)OCCOCCOCCOCCOCCO2 9086567 LMBHRNOMDYJMDL-UHFFFAOYSA-N 470.154 3.049 0 40 JGAB Cc1cc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)[nH]n1 9472250 RRHYKTFVMRAHQV-UHFFFAOYSA-N 461.555 3.165 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](c1ccccc1)N1CCc2ccccc21 9506950 VGMIYABUKGMYFO-RUZDIDTESA-N 477.586 3.450 0 40 JGAB C[C@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9519121 UUXAPNJPBGAKPT-HNNXBMFYSA-N 467.932 3.394 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c(OC)c1 9519207 NDZPXJBIRDZIFY-UHFFFAOYSA-N 481.940 3.157 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)n2)s1 9594325 ZARAJWPQQZXSRP-UHFFFAOYSA-N 478.621 3.221 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cnccn1 9631624 XYHRMVZGSLWREF-UHFFFAOYSA-N 473.942 3.020 0 40 JGAB CC(C)c1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2N)cc1 9797872 RDBRFYKQENJKSK-UHFFFAOYSA-N 484.601 3.274 0 40 JGAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10084878 SWTHUBLGALWTLG-UHFFFAOYSA-N 497.470 3.364 0 40 JGAB COc1cc(C(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc(OC)c1OC 10166335 GYMYLAZBBJHQLQ-UHFFFAOYSA-N 473.551 3.302 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)N2CCN(Cc3ccc(Br)s3)CC2)C[C@@H](C)O1 10497244 SDBUBZMFBUXFBA-IYBDPMFKSA-N 473.481 3.226 0 40 JGAB CC[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1cc(C)on1 12515573 DSMWQWZVBZLGDB-INIZCTEOSA-N 460.512 3.038 0 40 JGAB CC[C@@H](C)[C@@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 12565430 QDPPAIQVCIZOEC-STSQHVNTSA-N 493.560 3.104 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)nnc1-c1ccco1 12749481 NSCNPCZZMKIMOS-UHFFFAOYSA-N 487.563 3.360 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12759686 QTPKVUMMSURARK-UHFFFAOYSA-N 450.626 3.424 0 40 JGAB CC(C)CCN(C(=O)c1cncc(Br)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12775889 XRTDERDIFWWRNR-UHFFFAOYSA-N 486.370 3.018 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 12792011 VDUVLTABTIHBFA-LJQANCHMSA-N 472.611 3.055 0 40 JGAB Cn1c(SCC(=O)NCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1F 12853718 RFAVVICXFOREHN-UHFFFAOYSA-N 478.347 3.231 0 40 JGAB Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCCCC1 12905947 IPJXQGVXCQKIPA-YVWKXTFCSA-N 450.601 3.410 0 40 JGAB COc1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc(Cl)c1OCC(N)=O 12922549 LRTNNZSLYAWOHD-KRWDZBQOSA-N 460.914 3.351 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)Nc1ccccc1 13038161 FEQADVVFWCFKEJ-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1=O 13164070 FKVBGDQATWFHQA-AZUAARDMSA-N 468.985 3.032 0 40 JGAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)cc1 13496174 OPSQNHNRARWILW-UHFFFAOYSA-N 475.552 3.187 0 40 JGAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498691 GFGBGDVDEZRTCK-QFIPXVFZSA-N 466.542 3.162 0 40 JGAB COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501616 QSQVMXCWDCRPCV-UHFFFAOYSA-N 466.563 3.216 0 40 JGAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OCc2ccccc2)cc1 13590347 OJSVJSVBTNXCCH-ONJIFJTESA-N 454.519 3.432 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O 14084480 RHYTUKWYXODDHJ-LJQANCHMSA-N 466.607 3.040 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c1 16086035 XIYUTZSOBYDLFK-UHFFFAOYSA-N 457.346 3.034 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)ccc1F 16752494 PLHCOMJZOINIPB-OAHLLOKOSA-N 490.553 3.193 0 40 JGAB Cc1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n2ncnc2n1 19854177 HDBJDXMIYVVILI-UHFFFAOYSA-N 452.462 3.019 0 40 JGAB COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1OC 20025172 YJERNWJJNWPXPO-UHFFFAOYSA-N 484.574 3.163 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 20043187 YXIIMXYJADLTQT-HXUWFJFHSA-N 464.584 3.382 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CC(=O)N2CCCC2)CC1 20676323 JXGOHSVNYQRZPA-AREMUKBSSA-N 476.577 3.113 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(Cc2cccs2)CC1 21843042 WEAQBLDMKLPBMP-QFIPXVFZSA-N 487.622 3.121 0 40 JGAB Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)no1 22804169 AJOSTVZQMMUVNQ-UHFFFAOYSA-N 495.967 3.062 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1CCN(Cc2ccccc2F)CC1 22916926 LAZGSEULFNCRIA-UHFFFAOYSA-N 466.479 3.059 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 23957275 VEVYDTLPYIGKOB-UHFFFAOYSA-N 490.969 3.058 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 25065370 KSBANLXPABSWQU-GOSISDBHSA-N 494.997 3.065 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCCc1ccc2c(c1)OCO2 32741215 FUOOCIMXCKDPNA-UHFFFAOYSA-N 478.876 3.115 0 40 JGAB COc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(OC)c1 32741899 HRCWFDCNNADOLL-UHFFFAOYSA-N 454.552 3.155 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc4ncccc34)c2)CC1 32750116 SMERTVHGHBUJDK-UHFFFAOYSA-N 458.971 3.467 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCC1(c2ccccc2)CCC1 32882369 MTZMVCJUAVODPS-FQEVSTJZSA-N 490.647 3.096 0 40 JGAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3Cl)nnc12 33292005 IFYVFVMOSIATPM-UHFFFAOYSA-N 498.996 3.343 0 40 JGAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1 35489024 VHGVKLFFPREKEU-DEOSSOPVSA-N 472.545 3.188 0 40 JGAB O=C(NCc1cccc(OCc2ccccn2)c1)c1ccc(=O)n(CCOc2ccccc2)n1 36392717 LEVSZJKAQQWOMI-UHFFFAOYSA-N 456.502 3.226 0 40 JGAB Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)NCCOc3ccc4nnc(-c5ccccc5)n4n3)n2)cc1 42381036 LPBNWUWWENFNMS-IBGZPJMESA-N 495.543 3.080 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1 57358741 SFGKVRNCZNYJMY-UHFFFAOYSA-N 461.526 3.085 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1 58161244 UBDHLDDRVZLPCE-LJQANCHMSA-N 474.602 3.150 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccc4c(c3)OCO4)c(=O)c21 64817337 XFRJAWIGSTVNSL-UHFFFAOYSA-N 483.594 3.239 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205192 HELJHDTZXPDSGQ-LJQANCHMSA-N 478.977 3.064 0 40 JGAB CCCCN(C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 67337582 GYQLULDTHRSPEB-UHFFFAOYSA-N 482.050 3.330 0 40 JGAB O=C(CN1CCN(CCc2ccccc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 89832368 VMAHLLVHVLRLRB-UHFFFAOYSA-N 460.544 3.214 0 40 JGAB CS(=O)(=O)c1ccc(CN2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)cc1 96111869 FEGLAWQCCALSKV-REWPJTCUSA-N 463.559 3.054 0 40 JGAB biogenic,in-vitro COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N32)cc1 103459813 DQESSOZUHYOCGP-BCWJEPCDSA-N 472.541 3.332 0 40 JGAB CCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 113937953 WZOXDHIGVNUORS-UHFFFAOYSA-N 450.557 3.214 0 40 JGAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218180889 DKLCGCTWOJINTF-IPJJNNNSSA-N 480.970 3.231 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222463307 ZFARAXKTGIABEW-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222481179 VPIMBMXYYWEEKR-QQUTXWOLSA-N 483.609 3.058 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)s1 222826196 LYNTVVHJZIVFLC-UHFFFAOYSA-N 465.420 3.207 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 223493130 BVJBRTNUJVLOQS-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB Cc1cccc(CSCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 223843055 BDEOJSBWHZZTTA-UHFFFAOYSA-N 478.636 3.362 0 40 JGAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224492692 FHQVGHFFKHFCKF-JOCHJYFZSA-N 497.013 3.022 0 40 JGAB CC(C)Oc1cccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c1 224508144 VLTDXKCKZCHTPZ-UHFFFAOYSA-N 459.612 3.152 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225187929 NKSPDIISXOHNBX-MRXNPFEDSA-N 499.555 3.204 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 225532832 JVORNVBHQOTGSQ-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1OC 253487699 OHTHFKGCHPERCJ-OXCBMLQPSA-N 481.508 3.454 0 40 JGAB Cc1ccccc1S(=O)(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1 257224302 FBFFGQUYYCXLOV-SANMLTNESA-N 485.650 3.009 0 40 JGAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CNC(=O)c1ccccc1 257235141 GWPWSEPWXUDZOO-CPIYQPHESA-N 459.590 3.418 0 40 JGAB CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260571970 FWDNYBAPOHAXIE-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)CC1 408555705 FSXOVHFPJUHPDA-UHFFFAOYSA-N 464.515 3.050 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cccc(OC)c21 408608348 PEGHOJPKYWNFOC-UHFFFAOYSA-N 493.347 3.432 0 40 JGAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 408714843 XPXBTXSGCOEDCM-UHFFFAOYSA-N 474.970 3.449 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408770472 XXXADPVPKUKMFV-FJJYYWMZSA-N 490.990 3.227 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(C)cc2)cc1 409055886 QHFUZIRKTMCIRV-LOSJGSFVSA-O 457.554 3.086 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(C)c1 409117345 OHPMNTLKCRBSBN-UHFFFAOYSA-N 450.004 3.201 0 40 JGAB COc1cc([C@H](CC(=O)NC[C@@H](c2ccccc2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604405894 WPRXEMNFAKHWQI-PMACEKPBSA-N 466.534 3.309 0 40 JGAB biogenic CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccn(C)n3)CCO2)C1=O 643555964 HALZNLLHYMCVJU-AREMUKBSSA-N 468.598 3.065 0 40 JGAB CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCN(c2ccccc2F)CC1 2037956997 RIZDCBUUZMMVET-HVHOJJEHSA-N 461.622 3.067 0 40 JGAB CCc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 798822 AUJAEIVOQAHXRW-UHFFFAOYSA-N 498.008 3.429 0 40 JGAB Cc1cccc(C(=O)NCC(=O)NCCOC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1 3052611 VQKGFBRZPCMSTL-UHFFFAOYSA-N 473.888 3.454 0 40 JGAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1 3263160 GVRDUCCDVVFFCB-NRFANRHFSA-N 450.516 3.478 0 40 JGAB aggregator CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1 3307493 QYEIHXSMZPIWRD-UHFFFAOYSA-N 462.911 3.231 0 40 JGAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3)c(=O)n1C2 3841385 KTSBRKYWZXOZPA-FUHWJXTLSA-N 467.522 3.048 0 40 JGAB biogenic,in-vitro COc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1NC(=O)C(C)C 4122668 JRBRVJAGDLWAIE-UHFFFAOYSA-N 461.540 3.442 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12 8582481 BCJPYSNZIZUSSP-IBGZPJMESA-N 484.574 3.286 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1 8879007 PBGKEMLLUSEERR-UHFFFAOYSA-N 487.603 3.142 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC[C@@H]2CCCO2)C(=O)[C@]31C 8918405 SWNXCHNBTBRCPM-SOKVYYICSA-N 488.544 3.325 0 40 JGAB biogenic Cc1nnc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)o1 8965874 RLZRJOGHASCINP-UHFFFAOYSA-N 490.611 3.065 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093116 AHLLIXNYQPZSKK-UHFFFAOYSA-N 474.608 3.116 0 40 JGAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)NCC12CC3CC(CC(C3)C1)C2 9284478 WBDOAILSMOHBHA-UHFFFAOYSA-N 486.993 3.023 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 9313651 DWVXDJIIQAMNIB-KRWDZBQOSA-N 480.633 3.003 0 40 JGAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9531231 YGDSNIARVYTDCW-UHFFFAOYSA-N 472.517 3.175 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(-n2cncn2)cc1 9575511 ZMXVHPLFRPRMIJ-GOSISDBHSA-N 461.547 3.237 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2 9723244 UTLDQKDXVCDJLA-QGZVFWFLSA-N 452.532 3.427 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccc(Cl)cc2)c1 9748913 HZAGCPKBJLWBTD-NRFANRHFSA-N 492.041 3.323 0 40 JGAB CNC(=O)NC(=O)[C@H](C)Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1 9964450 QSCPOXZHCCTHPG-AWEZNQCLSA-N 474.583 3.240 0 40 JGAB NC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 10119435 YOIZOCMPDNKPHB-UHFFFAOYSA-N 455.923 3.443 0 40 JGAB CCN(C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 11397614 YJADNVBEFNDDEJ-IBGZPJMESA-N 466.559 3.403 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3csc(-c4ccccn4)n3)CC2)cc1 11555032 UDSMSZBIVDYGBC-UHFFFAOYSA-N 456.593 3.026 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccccc2)cc1OC 12371352 ROBCSEBQBVEBRK-UHFFFAOYSA-N 454.548 3.258 0 40 JGAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1CCC(C)C 12528480 JGZDXDWEYVHPPM-UHFFFAOYSA-N 478.684 3.457 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 12530725 YPLGEJZVRRVJEL-SFHVURJKSA-N 452.536 3.063 0 40 JGAB Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1 12540242 BSRQORNQZLSFGY-UHFFFAOYSA-N 454.527 3.292 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12566227 BYWKIKTYCRGUJW-CXUHLZMHSA-N 491.635 3.154 0 40 JGAB COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 12705041 KBKNCLMRFPGIDX-UHFFFAOYSA-N 462.554 3.139 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H](C)NC(=O)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 12792804 HHCIWSSKKMNGHF-GOSISDBHSA-N 497.555 3.494 0 40 JGAB COc1ccc(-c2nc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)n[nH]2)cc1 12816921 GWZWFZDHKBUYEQ-UHFFFAOYSA-N 455.540 3.216 0 40 JGAB CC(C)[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502733 MCZNJIRWFQZMFZ-QHCPKHFHSA-N 475.611 3.060 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13509111 JLWSAKKFVJWKSA-AREMUKBSSA-N 489.551 3.146 0 40 JGAB COc1ccccc1CN1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@@H]2CS(=O)(=O)C[C@H]21 13654718 NRIZVRPSNJAXNI-QZTJIDSGSA-N 480.011 3.058 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 13670725 KHJXTHOVYOXHBT-OAQYLSRUSA-N 452.488 3.068 0 40 JGAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14128702 PTZUQIAQUOLNCZ-UHFFFAOYSA-N 483.999 3.123 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2c(F)cccc2F)NC(=O)N1c1cccc(C(=O)O)c1 14247090 UBBMOWQLMBCPIF-FQEVSTJZSA-N 457.433 3.067 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2F)cc1OC 14354116 UODBREZEBHMIOZ-UHFFFAOYSA-N 490.528 3.489 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(c2ccccc2)c2nc(C)cs2)cc1 14586591 ASNQBPCXKGWAOO-UHFFFAOYSA-N 458.565 3.395 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(Cl)cc5)CC4)ncnc32)cc1 15884078 LMDSOQFHBXJVOA-UHFFFAOYSA-N 477.956 3.154 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16000348 SWBABFAMGUFWIL-QPXQOZNCSA-N 466.335 3.189 0 40 JGAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(C(N)=O)c1C 16689818 GOTBHOPSGRCHMP-UHFFFAOYSA-N 455.561 3.468 0 40 JGAB CCN(C(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2)[C@H]1CCS(=O)(=O)C1 18066691 RFKMPDGEQLIBNP-XDKMAMJNSA-N 473.635 3.412 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c(Cl)c1 20036885 JMQZRIMYDXERBM-UHFFFAOYSA-N 452.916 3.124 0 40 JGAB COc1cc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c(OC)cc1Cl 20244927 HPKIJFDNNHUHTP-UHFFFAOYSA-N 455.964 3.226 0 40 JGAB CC[C@H](C(=O)Nc1cccc(Cl)c1)n1c(=O)c2c(C(=O)N3CCCCC3)cc(C)nc2n(C)c1=O 20573057 XWFPERKAXVHDDH-LJQANCHMSA-N 497.983 3.273 0 40 JGAB O=C(NCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1F 21384965 SDKDRGHLNCQBPF-UHFFFAOYSA-N 455.427 3.448 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250157 DCRMYDDWKQOIEB-UHFFFAOYSA-N 475.350 3.040 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1ccc2c(c1)CCCC2 23326487 SWRCBQNCVZKBAN-SOKVYYICSA-N 477.561 3.371 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606669 JUBZDMQQIPSSED-INIZCTEOSA-N 473.576 3.311 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2CC)NC(=O)N[C@H]1c1cccs1 24968670 MSUKTOJATSBUAA-SFHVURJKSA-N 470.576 3.441 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN3CCOCC3)nn1-c1cccc(Cl)c1)C2 31807927 QCGIDAAUKNSVFL-UHFFFAOYSA-N 482.968 3.176 0 40 JGAB COC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 32843126 HUTJZGPABHCXDW-HXUWFJFHSA-N 452.473 3.050 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(SCCC(=O)Nc3c(Cl)cccc3Cl)nc2)CC1 32871193 CPJPDMPCERVIRP-UHFFFAOYSA-N 489.450 3.445 0 40 JGAB CCc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)cc(=O)oc2c1 32946831 GGKCLXGDXZZSBB-IBGZPJMESA-N 471.531 3.170 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccccc3F)C2=O)cc(OC)c1OC 33594146 WFMAAQMZPPAVRK-LDADJPATSA-N 460.483 3.318 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NC1C2CC3CC(C2)CC1C3 34878925 GZAPNQAWKCCYSD-UHFFFAOYSA-N 486.465 3.241 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc6c(c5)OCO6)no4)ccc3c2=O)cc1 38655325 DUCFRVCYGFARTD-UHFFFAOYSA-N 470.441 3.192 0 40 JGAB CCCN(CCC)C(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N(CCC)CCC)cc2)C1 39404056 LIAFNJYSOQANIQ-IBGZPJMESA-N 451.633 3.499 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2csc(-c3ccsc3)n2)cc1C 45451689 QFTRNGXNGPAZKK-HKUYNNGSSA-N 478.617 3.356 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415102 JXLWDKJPRQSALL-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415671 UGDNHBSDJLNJAP-QHCPKHFHSA-N 452.530 3.127 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 57494095 OUWDMUYIIGHDTI-UHFFFAOYSA-N 468.560 3.126 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57503979 YNEIPCFQKZEEIJ-GOSISDBHSA-N 468.517 3.351 0 40 JGAB COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)c1 58173591 HBJYOXMWMMHCHA-UHFFFAOYSA-N 472.589 3.428 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccn2)n1 62447778 JVOGWPLPPICAAO-UHFFFAOYSA-N 495.586 3.382 0 40 JGAB Cc1ccn2c(CN3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c(C)nc2c1 95385750 RLWCSPHNKCAQNW-UHFFFAOYSA-N 455.603 3.242 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@@H]4C[C@@H]5CC[C@@H]4C5)cc3)nc2n1 101988985 UMCXHDCWNJNXML-VIPLHTEESA-N 468.583 3.096 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cs1 102129420 WZTWYHBGZQBMAV-QZTJIDSGSA-N 467.547 3.017 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1Cl 138543076 LFOSYLXFPUFEPG-NSHDSACASA-N 484.723 3.322 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222574748 DFLAKBUCMVCUOQ-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222612685 VQOLFIMQKRKNGS-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCc3ccccc3)s2)cc1 222649613 CWZWBJVHBCZROI-UHFFFAOYSA-N 464.594 3.098 0 40 JGAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223196874 WFKVIUOMJFSTOR-ZEQRLZLVSA-N 491.617 3.265 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223597132 NYZXQBIQHLGPRZ-BHIFYINESA-N 453.583 3.051 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223697272 MNRRXIOIQQZXCM-SFHVURJKSA-N 480.030 3.276 0 40 JGAB COc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528883 LHYYUXQFXXSGGY-IBGZPJMESA-N 484.578 3.113 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225660370 BQSDIVWMXABKJT-WMZHIEFXSA-N 491.629 3.477 0 40 JGAB CCN(CC(=O)N(C)Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Br)cc1 226054127 RKFNOIZFXSOAQT-UHFFFAOYSA-N 455.374 3.127 0 40 JGAB Cc1noc(C)c1CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257227837 FRDNMUQHCDSYBD-KAHCWPQKSA-N 479.552 3.097 0 40 JGAB CC(C)c1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1 257271266 MXPHOHCKYMDSNA-AVRDEDQJSA-N 472.561 3.011 0 40 JGAB O=C1CO[C@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1CCc1ccccc1 257291289 QGJIDAVUEFEDRB-NDEPHWFRSA-N 472.589 3.398 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OC)c3OCc3ccccn3)CCN2C)c1 257297639 RIFXJOBZAQBPAE-HSZRJFAPSA-N 474.561 3.158 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260887901 CRTKMGAHYQFVSY-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261092424 UJCQANGVOMFALE-MOPGFXCFSA-N 477.602 3.087 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)C(=O)[C@H]2C1 408646034 VJURQQXYHNMCTQ-OIBXWCBGSA-N 458.514 3.486 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408666578 RCMNMEJGCMKVCP-UMWDTMKUSA-N 487.512 3.142 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)Cc2ccccc2)cc1 409002788 APICHGFLLKWTCS-UHFFFAOYSA-N 493.629 3.231 0 40 JGAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(OC)c1 512972805 WXRVRSJWNOUQBD-INIZCTEOSA-N 456.564 3.430 0 40 JGAB Cc1ccc(C(=O)N[C@@H](CC(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)c2ccccc2)cc1 519245997 USWFGUJYTGZNEH-UPVQGACJSA-N 461.537 3.456 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)ccc1OCCn1cccn1 585282049 WVTUZBBDSQIKPW-DQEYMECFSA-N 487.984 3.001 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)C2CCCCC2)CCO1)N1CCOCC1 585285461 KNTQWAPDKCQALS-XMMPIXPASA-N 464.990 3.146 0 40 JGAB COCCn1cc2c3c(cccc31)NC1=C(C(=O)N(C(C)=O)C1)[C@@H]2c1ccc(C(=O)OC)cc1 1547138444 LUGXBFHADVXENB-JOCHJYFZSA-N 459.502 3.275 0 40 JGAB biogenic COc1cccc(NC(=O)N2CCN3CC(=O)Nc4cc(-c5cccnc5)ccc4OC[C@@H]3C2)c1 1772594511 HLPUBWSMHWKIBP-NRFANRHFSA-N 473.533 3.306 0 40 JGAB Cn1ccnc1CN1CCCCOCCNC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 2037988840 KZQDTNJVPHQREN-QHCPKHFHSA-N 462.594 3.453 0 40 JGAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc12)OCCO3 877412 UXFCPDJJEQFBHX-UHFFFAOYSA-N 450.476 3.422 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2661632 LWUHZLYOQKOECQ-UHFFFAOYSA-N 490.516 3.464 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3239743 QJWQJSIMQZLPIR-UHFFFAOYSA-N 466.412 3.109 0 40 JGAB Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 3444269 MMMHDWTXRCUYEA-UHFFFAOYSA-N 470.576 3.184 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 8586091 XPXUOUCCPBWMRG-QFIPXVFZSA-N 460.538 3.439 0 40 JGAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 8721278 YVEZKZCLFJQLSN-UHFFFAOYSA-N 458.609 3.419 0 40 JGAB O=C([C@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1ccccc1)N1CCCC1 8734389 GRIHSDASGZENFK-OAQYLSRUSA-N 487.603 3.305 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 8918168 IHPFWMUKTHBQSH-DCFHFQCYSA-N 484.593 3.093 0 40 JGAB biogenic CC(C)(C)c1ccc(OCC(=O)OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 9048670 DZXVMVYYXYZADM-FQEVSTJZSA-N 465.612 3.255 0 40 JGAB CCOC(=O)C1=C(COC(=O)CSCc2csc(C)n2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9049758 DROVSHNYMIHYHC-HXUWFJFHSA-N 491.591 3.108 0 40 JGAB CC(=O)N1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1 9101994 SKJKECLXZMBMMS-UHFFFAOYSA-N 454.477 3.093 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(Cl)s2)c1 9119536 OQZJWZSJTKVKRF-UHFFFAOYSA-N 494.060 3.069 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4OC)cc3)nn12 9142223 LCKZDLDSFDBJJG-UHFFFAOYSA-N 452.565 3.228 0 40 JGAB CC(C)Cc1ccc([C@@H](C)NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9205919 QMMCZXBGEAFIFH-GOSISDBHSA-N 477.652 3.271 0 40 JGAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCCN12 9329682 YYPVCPVJHWPEMG-CCIIEHSASA-N 465.937 3.194 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)N3CCCCCC3)CC2)cc1 9340841 YEHLJUHZKXOFQH-QHCPKHFHSA-N 493.670 3.029 0 40 JGAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nnc12 9431477 BEYFDSDCLMAHBW-OAHLLOKOSA-N 481.578 3.487 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3c(F)cccc3Cl)o2)cc1 9518688 ASWSYGMKAIVTLI-UHFFFAOYSA-N 484.962 3.335 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnnn1C1CCCC1 9730211 DTNUYNIJIXWFPH-UHFFFAOYSA-N 494.643 3.092 0 40 JGAB CCn1c(SCc2cn3cc(C)ccc3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9797679 GNSSYJJQPHVLGW-UHFFFAOYSA-N 471.608 3.326 0 40 JGAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCc5ccccc5)c(=O)n(C)c4nc23)c(OC)c1 9829489 GKMSRBUGKPWXSS-UHFFFAOYSA-N 473.533 3.015 0 40 JGAB COc1cc(/C=N/NC(=O)c2ccc(I)cc2)cc(Cl)c1OCC(=O)O 10476116 ZYFWUMYEWWEVCZ-DNTJNYDQSA-N 488.665 3.181 0 40 JGAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)oc2cc(OC)ccc12 11545443 QVWJPBJIQRTKRF-IBGZPJMESA-N 484.530 3.142 0 40 JGAB CCn1c(COC(=O)c2ccc(NC(N)=O)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12549727 IJRPUHLDNBWLJC-UHFFFAOYSA-N 485.566 3.078 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 12580533 OGNDMOSOWHSKFN-UHFFFAOYSA-N 486.619 3.478 0 40 JGAB Cc1ccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCCCC1 12627964 UPCLROWRNNQIAX-JOCHJYFZSA-N 452.580 3.423 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12783272 NVAINFWTZRKSGS-UHFFFAOYSA-N 478.496 3.053 0 40 JGAB C[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 12807970 MEORYIXHWNTNAH-LLVKDONJSA-N 471.819 3.440 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1csc(COc2ccc(F)cc2)n1 12877821 OUDOQDGOJLVPOB-UHFFFAOYSA-N 477.539 3.134 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)N(C)C)cc1 13013911 UAXKMODAJBJIKR-DEOSSOPVSA-N 467.591 3.206 0 40 JGAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CC2)c(OC)c1 13030469 BIEUGJUJFJCGCB-VWLOTQADSA-N 479.581 3.343 0 40 JGAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13085316 GJLCKQKKHICCQX-OAQYLSRUSA-N 472.973 3.209 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 13117526 XLDBUJKGUJVBTR-NRFANRHFSA-N 488.569 3.136 0 40 JGAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508978 CRGAPSQMELOQLP-VWLOTQADSA-N 491.523 3.116 0 40 JGAB COc1ccccc1-c1noc(COC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)n1 14229431 AVASADCAUHUHAT-UHFFFAOYSA-N 499.545 3.092 0 40 JGAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)c1C 17177016 ICXQNJFDJDSEQH-UHFFFAOYSA-N 466.519 3.021 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCCC2 19352613 GDERAIKRMMMZKU-UHFFFAOYSA-N 470.591 3.298 0 40 JGAB C[C@H]1C[C@H](C)CN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 19932777 MFLDILZCJIPQDY-WPFOTENUSA-N 463.688 3.145 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19973272 RDRXXUDDTHGTTQ-QHCPKHFHSA-N 491.571 3.329 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN3CCOCC3)nn1-c1ccccc1Cl)C2 20737225 PRUYRDQSZRZHGD-UHFFFAOYSA-N 482.968 3.176 0 40 JGAB COc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OC 21450627 DRXAZBZXSVUTAG-UHFFFAOYSA-N 460.914 3.391 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)NC(=O)N[C@@H]1C 22000873 MPSPEWMQCGQLMZ-CQSZACIVSA-N 482.537 3.444 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)N(Cc1ccccc1)CC(F)(F)F 23329707 AJDXNENWWQJWDV-UHFFFAOYSA-N 457.522 3.035 0 40 JGAB O=C(CSc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)NCC(F)(F)F 25638902 AXQVJMQNXAZYCW-UHFFFAOYSA-N 460.547 3.173 0 40 JGAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)ccc1OC(F)F 32903933 AAHMGHLLEJFYMI-HNNXBMFYSA-N 474.551 3.384 0 40 JGAB CCN(CC)CCOc1ccccc1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 32933066 BGAZWWCACJRJMZ-UHFFFAOYSA-N 485.606 3.409 0 40 JGAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 33323944 HCQQZEQULYWCSL-QPPBQGQZSA-N 456.550 3.150 0 40 JGAB O=C(O)CCn1cc([C@@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 36358942 PZSFEIYOIKIJFR-NRFANRHFSA-N 487.354 3.221 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1 36419459 SWKFBJDXEQVRRC-JBYIUTFZSA-N 480.627 3.113 0 40 JGAB CCCn1c(=O)n(CCC(=O)Nc2ccc(F)c(NC(=O)CCN3CCOCC3)c2)c2ccccc21 40117584 ZOUCYVIHCAMRCC-UHFFFAOYSA-N 497.571 3.042 0 40 JGAB CN(CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)sc21)S(=O)(=O)c1ccc2c(c1)OCCO2 62577412 OCUOKRXGEMPAJW-GOSISDBHSA-N 499.614 3.396 0 40 JGAB COc1ccc([C@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1 67316584 ZZMQQSYFGITHRC-HNNXBMFYSA-N 455.942 3.293 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1Br 89811902 FNHFULNJKIAHQG-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118916601 AWDRATDZQPNJFN-DMPTYJOPSA-N 499.714 3.397 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222474668 BEDDRCWPDLKODG-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 223806376 GAALBLVLJGKOHX-LJQANCHMSA-N 497.617 3.006 0 40 JGAB CC[C@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224322843 AQXZBIIDYQCXDK-FQEVSTJZSA-N 466.987 3.477 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224540351 PMEURWFNTXXKSR-JOCHJYFZSA-N 495.592 3.310 0 40 JGAB COc1cccc(N(CCCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 224725452 ACTSHGZYYFPGJH-YRNVUSSQSA-N 471.623 3.099 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225460190 ZIHNRLVMBNQXCB-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB Cc1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1N1CCCC1=O 225842178 YZRJPPUKYOLPTE-UHFFFAOYSA-N 487.578 3.078 0 40 JGAB CC(C)c1nc([C@H](C)CO)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O 255968092 CVSJELVTQWZNFH-OTWILRBGSA-N 461.530 3.199 0 40 JGAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(F)c(F)cc2OCC(=O)O)C1 257254633 KEBDMWLIPRIKEL-MZKRTTBSSA-N 467.440 3.417 0 40 JGAB COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(F)cc3)CC2)cc1OC 257279042 OETPEAVVYIOPLR-COPCDDAFSA-N 488.556 3.330 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260871241 AYCPGLYCWSWYBF-CVDCTZTESA-N 489.638 3.183 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1OC 260894947 GTSDQQLPUBIYMJ-LJQANCHMSA-N 489.638 3.161 0 40 JGAB COc1ccc(OC)c([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1 1376270 XTLVJEYOBABROX-RUZDIDTESA-N 491.548 3.336 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCNC(=O)c2cc3ccc(OC)c(OC)c3c(=O)s2)cc1 1447439 FNIWYXKHLBKKQH-UHFFFAOYSA-N 484.530 3.214 0 40 JGAB CSc1nc2sc3c(c2c2nnc(S[C@H](C)C(=O)N4CCOCC4)n12)C[C@H](C(C)C)OC3 1769998 MKJQFGBLTJITOQ-TZMCWYRMSA-N 493.680 3.498 0 40 JGAB CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 4556811 KBDSLGBFQAGHBE-PEKLZZLUSA-N 470.518 3.137 0 40 JGAB biogenic,in-man COc1cccc([C@@H]2c3cc4c(cc3O[C@H](NNS(=O)(=O)c3ccc(C)cc3)[C@H]2C)OCO4)c1O 5956813 GZSNZQVDGGAGBN-ZFNHMYRTSA-N 498.557 3.408 0 40 JGAB CN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)N(C)C1=S 6287758 GFDSNGFDQBIYSY-LSCVHKIXSA-N 487.379 3.343 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6501060 IRUPSCGTGPPUTI-HNNXBMFYSA-N 463.991 3.352 0 40 JGAB CCN(CC)C(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2OC)CC1 8671043 XQXVQURQRPNXJY-UHFFFAOYSA-N 495.649 3.354 0 40 JGAB CN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 8684911 VFIHQUFBHPPUON-HNNXBMFYSA-N 472.950 3.358 0 40 JGAB COc1ccc(OC)c([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN(C)C)c1 8995455 FEXBUBADTLTLRC-JOCHJYFZSA-N 452.507 3.316 0 40 JGAB CSCC[C@@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O 9165792 NNHPAXDGGSLXOK-HXUWFJFHSA-N 455.532 3.394 0 40 JGAB biogenic CCOC(=O)c1cccc(NC(=O)Cn2ccn3nc(-c4ccc(OCC)cc4)cc3c2=O)c1 9321204 WIXHZGPWCRSYFM-UHFFFAOYSA-N 460.490 3.377 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 9408320 ZPLMBBWAUKYFCT-PMACEKPBSA-N 459.593 3.107 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1C 9495242 JSAHWCJININJPD-KRWDZBQOSA-N 490.578 3.411 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2nn(CC)c(=O)c3ccccc23)c1 9545466 XNXMUWBBOGXKGZ-UHFFFAOYSA-N 497.621 3.299 0 40 JGAB CN1CCN(c2ccccc2NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)CC1 9716805 UMMNDYFLUIYJNM-UHFFFAOYSA-N 483.421 3.438 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1cccc(OC)c1OC)n2CC(C)C 9727488 XEXJHYXJZPGWMG-UHFFFAOYSA-N 486.569 3.036 0 40 JGAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9731505 TURMUGKVTWVMRI-UHFFFAOYSA-N 490.585 3.201 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1c(C)cccc12 10335530 ODMUHAKSJURVQI-QFIPXVFZSA-N 472.954 3.229 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 10449822 WJWBEJPIBDZHHS-CYBMUJFWSA-N 470.332 3.035 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCCc3cccc(C)c32)cc1S(=O)(=O)N1CCOCC1 10971454 FHSHTUAHOUNLRI-PKNBQFBNSA-N 456.564 3.017 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1ccnn1C1CCCC1 12542577 NCCPYAKRNKMWEO-UHFFFAOYSA-N 453.572 3.146 0 40 JGAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 12549480 OWVYRIURZVMRKN-UHFFFAOYSA-N 473.473 3.458 0 40 JGAB O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12581354 ROMGEKQIOFYQRB-UHFFFAOYSA-N 470.591 3.484 0 40 JGAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 12632321 XYVCDVHQYOMTRE-HMMYKYKNSA-N 490.581 3.441 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 12645505 CXQLQUNQAYCTMZ-KRWDZBQOSA-N 463.987 3.216 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N3CCCC3)CC2)cc1 12762232 OYQOUVPCLGQXPD-NRFANRHFSA-N 461.653 3.411 0 40 JGAB COC(=O)CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3 12784893 PELDHDBPDZKNRP-UHFFFAOYSA-N 485.631 3.351 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@@H]3CCCO3)c(=O)cc1[C@@H](NC(C)=O)CC2 12862293 RTOHRQQLUXHVCB-PXNSSMCTSA-N 468.550 3.454 0 40 JGAB biogenic COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1 12897444 HWJVAQSJQOBRHW-UHFFFAOYSA-N 468.460 3.464 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3F)CC2)cc1 13037916 DXEGZJDZZUYETR-UHFFFAOYSA-N 453.967 3.377 0 40 JGAB CCOC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1 13732651 SQHUJKUOELXQKJ-MRXNPFEDSA-N 485.514 3.101 0 40 JGAB biogenic COCCNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)ccc1OC 15696827 FHVHKISUZNDOLH-KRWDZBQOSA-N 489.619 3.249 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244801 JYMFNRNNFYLVMF-SFHVURJKSA-N 460.600 3.083 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(O)nc3c(-c4cccc(F)c4)nnn3c2c1 21867451 MMEOSUYQWTUSCN-UHFFFAOYSA-N 457.421 3.448 0 40 JGAB CCOC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)ccc1Cl 22531920 FOXAVGFTUDXKNY-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)ccc1OCc1ccccc1 23806094 DTOQPKLTSKMOJQ-UHFFFAOYSA-N 451.523 3.145 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(CCOc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 23845741 WGRPQKQDXSDOEB-UHFFFAOYSA-N 486.494 3.397 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1ncc(-c2ccc(Cl)cc2)o1 23846230 IPCKMCIKEZKFTR-UHFFFAOYSA-N 460.870 3.152 0 40 JGAB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1C 24864606 BVDGSDMTLNFIEW-UHFFFAOYSA-N 454.390 3.034 0 40 JGAB CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC 27022081 YSBFCYNATJUMMN-HCYZRJLASA-N 465.531 3.294 0 40 JGAB CN1C(=O)c2ccc(C(=O)N(Cc3ccc(C(=O)NCC(F)(F)F)cc3)C3CC3)cc2C1=O 29383306 BVTSZAWIVKXANR-UHFFFAOYSA-N 459.424 3.009 0 40 JGAB COc1cc(Br)c(CC(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1OC 30999818 XINCKPZNNPPDIK-AWEZNQCLSA-N 459.344 3.458 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NCCOc4ccccc4F)CC3)cccc2c1 31250207 RFNPFUMUOPQWAR-UHFFFAOYSA-N 471.554 3.278 0 40 JGAB COc1cccc(-c2nc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cs2)c1OC 32759439 UJXIDAOIBFYZKI-QFIPXVFZSA-N 481.574 3.312 0 40 JGAB CC(C)c1noc(CCCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 32916103 RDXBWNLQCMNWOL-UHFFFAOYSA-N 474.505 3.068 0 40 JGAB COc1cc(NC(=O)c2nnn(Cc3nc(-c4cccc(OC)c4OC)oc3C)c2N)cc(OC)c1 33169958 DYMXTXYIIQSQJX-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB COc1ccccc1N1CN(CCCN2CCOCC2)Cn2c1nc(C)c(Cc1ccccc1)c2=O 38830133 GYLPDCSTUPJUSJ-UHFFFAOYSA-N 489.620 3.242 0 40 JGAB CCn1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 49400491 XEDPTEGJYYGWLW-UHFFFAOYSA-N 480.034 3.130 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nn3cc(-c4ccccc4)nc3s2)C1=O 49597304 KLHKDOIHXQMFJP-HSZRJFAPSA-N 460.519 3.254 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCCCC1 56945571 JFPGBXVTEUAQHH-JOCHJYFZSA-N 456.562 3.237 0 40 JGAB CC(C)CCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952522 RRRBKCCKDVOLLR-UHFFFAOYSA-N 479.412 3.098 0 40 JGAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 71794587 IAEXSSDBUAIVHX-UHFFFAOYSA-N 496.902 3.437 0 40 JGAB O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1ccc2ccc(Br)cc21 96118446 YTPVPDPCZWNHGC-UHFFFAOYSA-N 451.324 3.444 0 40 JGAB C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 100902069 CQWNJRDHSMFJFZ-JDFHONHGSA-N 490.990 3.036 0 40 JGAB CCCC[C@H](C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101072862 QZGASFHHGGCKLT-YGLCDLOMSA-N 451.519 3.033 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(F)c(Cl)c1 101166534 IJVBJITYFUUQGU-HOTGVXAUSA-N 480.681 3.174 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222627912 MTLZWUOTSBZMGG-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CCc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224012594 RUVVSGDOQAZZIQ-OAHLLOKOSA-N 454.976 3.261 0 40 JGAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 224564540 ADRYDPZYFBLEPJ-SFHVURJKSA-N 458.565 3.463 0 40 JGAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224568038 OFIAOVAZBZKEDD-JOCHJYFZSA-N 480.030 3.033 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224858271 PJZLZKLHLBWIPJ-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225114376 WWCFBXGXLNGRPO-NRFANRHFSA-N 477.602 3.234 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225225026 QHVGXJMKAGJKJR-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225451231 SYFVUDQJRTYHIQ-RBUKOAKNSA-N 494.057 3.335 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C 225506927 PMHRNRFQJLXSKK-FQEVSTJZSA-N 461.584 3.407 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225664383 UMDYQFIWHHLFEU-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225683133 OXWCLDAOYIQDNT-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC2(CC1)C[C@@H](Oc1ccccc1)CO2 257214367 CLSXMUQKYGSRDU-HSZRJFAPSA-N 466.578 3.240 0 40 JGAB Cc1nc([C@@H](C2CCN(C(=O)OC(C)(C)C)CC2)n2cc(C(=O)O)ccc2=O)sc1CCO 257249258 JHMRMHAXRMOJNZ-LJQANCHMSA-N 477.583 3.083 0 40 JGAB CN(C)c1ncc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)cn1 257262089 LJZSDIWLYSWEBK-IDAKWDCBSA-N 480.565 3.311 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCN(c2ccccc2F)CC1 408598093 ZSGAOSMRFOJXML-UHFFFAOYSA-N 496.004 3.428 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408618234 DRAXQDINBSSAQH-UHFFFAOYSA-N 486.594 3.001 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 408661388 VQFJUEKIJCDHOO-IBGZPJMESA-N 452.507 3.487 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408668754 VJWYZMRFWPVQGH-XDQNADNFSA-N 465.333 3.307 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O)Nc1ccc(N2CCOCC2)cc1 409017950 GOXCTFQLNFBCNG-JCMHNJIXSA-N 490.491 3.454 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 409021861 CJNUFJOGBGBOIW-UBXANZILSA-N 468.962 3.460 0 40 JGAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1 409089210 YSSRLTMGNUBILD-JDCXBEBJSA-N 471.538 3.476 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 409243482 WRXJQEULFGTCOG-UHFFFAOYSA-N 477.630 3.489 0 40 JGAB COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCCCN(C)C)c(OC)c3)C2)cc1 585274222 UQYSUUJTLFFNPE-MHZLTWQESA-N 471.642 3.103 0 40 JGAB CCN(CCO)C(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643575936 RGQXVSLTDBDGFC-UHFFFAOYSA-N 481.637 3.141 0 40 JGAB Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(C)ccc4Cl)C3)CC2)c1 2037946987 XFHSPGJHSSYFKR-AHWVRZQESA-N 475.029 3.165 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1)OCO3 923986 AVYHBASJEVLCFK-KRWDZBQOSA-N 476.938 3.280 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2csc(-c3ccccc3)n2)cc1 2651013 KBBCKEFPUVTGFW-UHFFFAOYSA-N 459.549 3.180 0 40 JGAB NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1 2698639 MNTUYXXJPMNDHJ-UHFFFAOYSA-N 462.510 3.386 0 40 JGAB CN(C)c1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 3247218 YQGHYNAGICNGJK-UHFFFAOYSA-N 451.445 3.404 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(F)cc1 3359562 XXZKCYSYBBVEQQ-UHFFFAOYSA-N 469.538 3.231 0 40 JGAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCn3nnc4ccccc4c3=O)nc2c1 3454727 XJOWKJPILXLLTG-UHFFFAOYSA-N 471.498 3.027 0 40 JGAB O=C1CC[C@@]2(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)Sc3ccccc3N12 3527968 ZGVZDCKYFCNAFM-FQEVSTJZSA-N 472.320 3.129 0 40 JGAB Cc1ccc(S(=O)(=O)NCCSCCSCCNS(=O)(=O)c2ccc(C)cc2)cc1 5839454 ARKGBWNKRGOHOA-UHFFFAOYSA-N 488.722 3.027 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCCCCC1)OCCO3 6445158 GGNJGEIUZQZOJA-QFIPXVFZSA-N 450.543 3.366 0 40 JGAB CCc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 8588731 KJRGTDHYKKQBTD-UHFFFAOYSA-N 453.905 3.452 0 40 JGAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1 8734988 GUSLHQYYRTXYRH-UHFFFAOYSA-N 494.639 3.381 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)C1=O 8776610 SENZWEWBMUNVEH-MHZLTWQESA-N 481.512 3.196 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)CC1 8810286 GNZAWPYZZXJITD-UHFFFAOYSA-N 469.922 3.194 0 40 JGAB CCn1c(SCC(=O)OCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccc(Cl)cc1 8824256 ZWOQJBRGOPMWID-UHFFFAOYSA-N 472.954 3.139 0 40 JGAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 8917541 RPZCXCVSMFZKBE-KKSFZXQISA-N 453.516 3.314 0 40 JGAB COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1 9089906 OHVWZOPVPXLPLO-UHFFFAOYSA-N 454.502 3.253 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 9206826 DOAZKRCBZWOBGO-CQSZACIVSA-N 454.552 3.429 0 40 JGAB CCOC(=O)C1=C(NC(=O)CSc2nnc(-c3cc(C)on3)o2)S[C@@H]2CCCC[C@H]12 9289656 KBPWDPPNPNNXFR-WCQYABFASA-N 450.542 3.322 0 40 JGAB COc1ccccc1NC(=O)Cc1nnc(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)n1C 9304237 OYZVINNJSMPFOZ-CYBMUJFWSA-N 450.524 3.095 0 40 JGAB CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9329057 MICISCFNJXXNJV-UHFFFAOYSA-N 475.575 3.388 0 40 JGAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9403185 WEOPXNOLORZPJV-UHFFFAOYSA-N 473.576 3.195 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)NC1CCCC1 9415266 ZHTUTLQVEKLXBU-HXUWFJFHSA-N 475.611 3.466 0 40 JGAB CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1 9473656 WLKIYWPMIDTZKK-UHFFFAOYSA-N 496.633 3.298 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9539563 UQGUCAUZWUXJJM-UHFFFAOYSA-N 467.478 3.251 0 40 JGAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 9586782 GVOUJEMTOXVMTQ-KRWDZBQOSA-N 498.004 3.274 0 40 JGAB C[C@@H](NC(=O)COC(=O)CNC(=O)c1ccc(Br)o1)C12CC3CC(CC(C3)C1)C2 9612571 RERJJEDFIPWZTM-CSNVJCEJSA-N 467.360 3.036 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)C[C@@H](C)O1 9631833 BXVFDVUEXMNJLA-IAGOWNOFSA-N 494.013 3.227 0 40 JGAB COc1cccc(CNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1 9634761 PXLRAYBTCDWKAS-UHFFFAOYSA-N 450.491 3.097 0 40 JGAB O=C(NCCC1=CCCCC1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747613 BUIITMXYRRULAR-HXUWFJFHSA-N 482.046 3.396 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)c1 9749160 CXKKZLSIEVIALO-SFHVURJKSA-N 479.549 3.270 0 40 JGAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1cn2cc(Cl)ccc2n1 9968967 PURYGHXRUYDBJY-UHFFFAOYSA-N 461.849 3.418 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c1 10263382 VIQVDNKQEKPAQX-UVELEOGVSA-N 492.638 3.163 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4ccccc4OCC)c(-c4ccccc4)cn23)n(C)c1=O 10271933 GAPLEZKGSJESQA-UHFFFAOYSA-N 473.533 3.241 0 40 JGAB COc1ccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC3CC3)nnc2[C@H](C)N2CCCCC2)cc1 10398869 HETOMKHRLBXQOD-HOTGVXAUSA-N 472.615 3.292 0 40 JGAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 12479386 QJMPCMAYVNNMLS-FQEVSTJZSA-N 471.627 3.421 0 40 JGAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC 12552599 LDBQHYBJBLCJMB-UHFFFAOYSA-N 455.330 3.394 0 40 JGAB COc1cc(OC)cc([C@@H](NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)c2nccn2C)c1 12627480 SVDWIHRUXCFGMC-HSZRJFAPSA-N 473.533 3.328 0 40 JGAB CC(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)N(C)C 12729578 ARUVQCVBYKDIRT-OAQYLSRUSA-N 452.020 3.477 0 40 JGAB CC(C)c1ccc(-n2ccnc2SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1 12744185 SLEBGEKVFOACBG-UHFFFAOYSA-N 457.644 3.147 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NCC3CCCCC3)CC2)cc1C 12851770 FZSUCCAEFCYVEU-LJQANCHMSA-N 464.628 3.332 0 40 JGAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12915773 PZGAXJOQONQEQJ-CYBMUJFWSA-N 467.378 3.297 0 40 JGAB COC(=O)c1cc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)OC)c1 12976462 RFWVQYWDOLLEDM-PGKGYCAISA-N 468.550 3.406 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12 13120778 SMXNUHMOSYBSKI-UHFFFAOYSA-N 496.614 3.346 0 40 JGAB Cc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 13624660 CSSRNAPPLPRYCD-INIZCTEOSA-N 451.500 3.360 0 40 JGAB Cc1ccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1S(=O)(=O)N1CCOCC1 14129147 QCWCYKKCRCFKPI-UHFFFAOYSA-N 491.573 3.061 0 40 JGAB CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N1CCN(c3ccccc3F)CC1)C2 14533739 SSMFGEJWRBTAPO-IBGZPJMESA-N 471.646 3.301 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 15396889 SUXHJPGICOZPSP-UHFFFAOYSA-N 482.514 3.094 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc2c(c1)OCCCO2 15560091 UXSMXGPOUMRVGO-UHFFFAOYSA-N 499.010 3.059 0 40 JGAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)cc3)nc2O)cc1 17308148 WJBVARUJTBHLQY-UHFFFAOYSA-N 459.549 3.453 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 20237338 UEYKLOPBCROBFY-UHFFFAOYSA-N 457.017 3.473 0 40 JGAB COc1ccc(CNC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1OC 21942578 JUIIMMAXOKVUQT-UHFFFAOYSA-N 499.976 3.430 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 22247046 JNNWQEQNENTWGB-RUZDIDTESA-N 481.593 3.060 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)CCNS(=O)(=O)c2ccccc2Br)c(OC)c1 22383660 VDVPZFPTHFRFSV-GOSISDBHSA-N 497.411 3.498 0 40 JGAB CN1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n(-c3ccccc3)c2=S)CC1 22784854 SBAFVDWAIBJEGM-UHFFFAOYSA-N 498.678 3.060 0 40 JGAB CN1CCN([C@H](CNc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c2cccs2)CC1 22804993 LJFXKUYRXFUDQR-GOSISDBHSA-N 470.002 3.224 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 22820137 XSTGSPZBEAGHFC-YWFITGJYSA-N 499.386 3.266 0 40 JGAB COc1ccccc1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O 23108970 LPYXZXYPDQXWQN-UHFFFAOYSA-N 451.508 3.361 0 40 JGAB CCCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nc2ccc(C(F)(F)F)cc21 24720024 WBPNVAWFCFASJE-UHFFFAOYSA-N 480.516 3.395 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCCC4)sc32)cc1OC 32615270 QCBYXNOACABXHA-UHFFFAOYSA-N 481.534 3.369 0 40 JGAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 32721205 MUEMGBVVANFPJL-UHFFFAOYSA-N 485.562 3.258 0 40 JGAB COc1ccc(CCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1Br 32764441 LHYMGXATZADISK-OAHLLOKOSA-N 456.358 3.199 0 40 JGAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 33758604 PQQBTPDXIOBJKA-SZDPWXCGSA-N 472.649 3.167 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1)Nc1cccc(F)c1 35268997 YOSZZMOMBUOUBN-UHFFFAOYSA-N 472.467 3.474 0 40 JGAB COc1ccc2c(CC(=O)OCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)coc2c1 35828335 AQJITEICCJJFBW-QGZVFWFLSA-N 459.520 3.188 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3ccccc32)c1 51316090 IOJDMUWFJYUFBK-UHFFFAOYSA-N 459.502 3.425 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)C1 57290213 PBJWTAVATJILKF-VXKWHMMOSA-N 489.620 3.176 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 138827469 BQXHWSIUHZNCAN-INIZCTEOSA-N 458.898 3.442 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 222765473 IKGYXOXBSJACKN-UHFFFAOYSA-N 476.595 3.318 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222919421 CEKKYMYQGQBXJL-HSZRJFAPSA-N 487.666 3.444 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223741907 VPHYKMUBODUZMF-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 224633250 RZWLNSGVEUTSST-MRXNPFEDSA-N 462.568 3.378 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 224791228 OUZFLVTYMAKUBA-UHFFFAOYSA-N 487.569 3.397 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 225185198 XRHZWNRECHSGDW-OAQYLSRUSA-N 479.602 3.354 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4cc(OC)ccc43)CC2)cc1 225500530 IGWHJIAVDMIGMO-HSZRJFAPSA-N 458.580 3.298 0 40 JGAB O=C(N1CCOC[C@@H](Cc2ccc3nccn3n2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257222000 DRMPXIXMWSPEMA-SFHVURJKSA-N 454.958 3.149 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)c1 257261258 LGLMECQVAKSZAY-MHZLTWQESA-N 499.677 3.150 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 260834553 MXPWTYQEQPHTGU-KBXCAEBGSA-N 450.944 3.142 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)NC1CCCCC1 408542179 HJTZHTYGYGFDTL-UHFFFAOYSA-N 450.008 3.294 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408554578 CJQYOMYYHIGTSG-OAQYLSRUSA-N 458.580 3.042 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCN(c2ccccc2F)CC1 408559909 XCUZCPNTJVKNHK-UHFFFAOYSA-N 495.576 3.305 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)N1CCCCC1 408671344 KLXULIBFOJRCMM-LQDNNDEMSA-N 479.374 3.398 0 40 JGAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CCCOC)C1=O 409243547 SHWHNKNVDRQRND-XNTDXEJSSA-N 458.330 3.464 0 40 JGAB COc1cccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c1 1376274 ZPWRZQVEQRXSDF-XMMPIXPASA-N 461.522 3.328 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cc3ccccc3cc2OC)cc1 3211021 DSHBCBUYJBPCGY-UHFFFAOYSA-N 484.574 3.466 0 40 JGAB CCCN(C(=O)c1ccc(-n2nc(C)cc2C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3426224 QMIPBSUHPKRMGT-UHFFFAOYSA-N 472.549 3.026 0 40 JGAB CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@H]2[C@]1(C)CO 4236620 MRQAMVHJQBOIKE-RUNZLFIYSA-N 460.615 3.382 0 40 JGAB biogenic,in-vitro CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 4409196 WLEOMKKWCFLZKG-INIZCTEOSA-N 463.581 3.464 0 40 JGAB CC1(C)O[C@]2(C[C@@H]3[C@](O)(CC[C@]45C[C@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@H]1[C@]1(C)C=CC(=O)O1 5493372 RZQHFEXXMIKVIN-JYGYZAIQSA-N 456.491 3.156 0 40 JGAB COc1ccc(CCNC(=S)N(CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC 6408127 OVYTUCCAXRVBOO-UHFFFAOYSA-N 469.607 3.155 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3c(C)c(C)sc32)cc1 8682595 YXGLXOBRKHSRGS-UHFFFAOYSA-N 495.557 3.495 0 40 JGAB CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 8994888 ONXDMUMYFYIOAY-XMMPIXPASA-N 484.597 3.330 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)[C@H]1CCS(=O)(=O)C1 9126946 QTBLOYPFBLKMAC-OLZOCXBDSA-N 468.670 3.059 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nn1-c1ccccc1F 9367421 NVUROXGDENFKIY-UHFFFAOYSA-N 485.522 3.190 0 40 JGAB COc1ccc(C(=O)N(C)Cc2ccc(Br)s2)cc1S(=O)(=O)NC1CC1 9450988 MXSJSDAVZOSSOF-UHFFFAOYSA-N 459.387 3.232 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 9690150 PJUGCWMHJMDIEP-JIPXPUAJSA-N 484.512 3.496 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NCC1CCCCC1 9729515 BIDAMICEKFRXIL-UHFFFAOYSA-N 485.588 3.153 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 9905451 KKDSUZWVQMEVFX-OAQYLSRUSA-N 481.509 3.249 0 40 JGAB COc1ccc(OC)c2sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12 10186853 DETZOOFIMFNDJO-UHFFFAOYSA-N 467.594 3.414 0 40 JGAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 11336225 GHAXSEKSDAYSGV-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB COc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c2nccn2C)cc1 12535339 ADFMVHZCEYFARU-HSZRJFAPSA-N 482.606 3.431 0 40 JGAB CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12584969 WGSGBNBFXCHSSD-XMMPIXPASA-N 491.009 3.472 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1nnc(-c2ccc(C(C)C)cc2)n1 12791040 SZOBZPDYZIKPHR-UHFFFAOYSA-N 471.359 3.289 0 40 JGAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 12905419 AFFWCPGEKKYPFD-FQEVSTJZSA-N 481.361 3.048 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O 12907454 YJBFYNIDRBMBMB-UHFFFAOYSA-N 450.417 3.378 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCC(=O)N1CCN(c3ncccn3)CC1)CC2 12918837 KDNPVDZICLLNOW-HHHXNRCGSA-N 487.604 3.180 0 40 JGAB 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JGAB COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 14170396 TVSSDYCGZCUMOO-UHFFFAOYSA-N 451.445 3.429 0 40 JGAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 14228584 CHXHNFWPHHZSEN-CQSZACIVSA-N 468.560 3.055 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3coc(-c4cccs4)n3)cc2)C[C@@H](C)O1 14710733 WFLUVFLLIYVZBF-HUUCEWRRSA-N 461.565 3.131 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 15019532 WRUWOLHXZFZNOK-UHFFFAOYSA-N 481.578 3.007 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c1 15642709 IWBHQLXNGDHZEN-QGZVFWFLSA-N 479.574 3.099 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4OC)c3n2)cc1 16974272 ANOZGQIGLLFSHR-UHFFFAOYSA-N 465.491 3.047 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 18099786 ZNESERPDOVTMEJ-UHFFFAOYSA-N 468.579 3.149 0 40 JGAB CCc1nc2ccccc2c(C)c1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 19299306 XNHOLKWSHRTBHW-UHFFFAOYSA-N 454.548 3.484 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867597 YDTUALRHSSJPDG-UHFFFAOYSA-N 457.596 3.397 0 40 JGAB CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929687 DSRIMMPTKNEGFX-UHFFFAOYSA-N 488.347 3.258 0 40 JGAB COc1ccc(OCCNC(=O)c2cccc(C(=O)NCCOc3ccc(OC)cc3)c2)cc1 21487019 RSBSDNOEFCLHDO-UHFFFAOYSA-N 464.518 3.321 0 40 JGAB COc1cccc(CNC(=O)CSc2nccnc2N2CCN(c3ccc(F)cc3)CC2)c1OC 21657034 IICWNKHDANYJSX-UHFFFAOYSA-N 497.596 3.368 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1 22781665 LPZZHRYQQVEMKZ-RMKNXTFCSA-N 491.057 3.250 0 40 JGAB COc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)cc1OC 23108976 CWTGPJVEJOUWIG-UHFFFAOYSA-N 481.534 3.369 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 23232356 YQOMGVOOEXGAIR-UHFFFAOYSA-N 481.919 3.376 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)c2nn(-c3ccccc3)cc2OC)cc1OCC 23533361 PYBKKWOHSRBGNQ-UHFFFAOYSA-N 452.511 3.389 0 40 JGAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@@H]1c1ccco1 23983990 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KPRSWAYVAIGPOZ-KRWDZBQOSA-N 456.616 3.045 0 40 JGAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(I)c2)sc2c1CCC2 408616248 FJTHQWBLTODMDS-UHFFFAOYSA-N 493.344 3.437 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408620401 JLFUSZYNZTWLOK-KRWDZBQOSA-N 466.003 3.063 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408645454 LOUKVHBOQLEEDH-UHFFFAOYSA-N 472.441 3.010 0 40 JGAB CCOCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 409391788 OREWGDHYHCSQQC-UHFFFAOYSA-N 469.003 3.125 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c2C1 643575072 FMYCZVOZOSUIHS-NHCUHLMSSA-N 459.631 3.463 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 914002 LYTWSBIXWWYBFS-NRFANRHFSA-N 484.574 3.383 0 40 JGAB COc1cc(/C=C/C(=O)NCc2ccco2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 2660905 QQTVXTKBGIWZJP-MDZDMXLPSA-N 468.531 3.378 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 3429361 BHQPYEFUOVCGIP-MRXNPFEDSA-N 478.574 3.432 0 40 JGAB CC(C)CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)[C@@H]1CCS(=O)(=O)C1 3433168 NXNOUJGGDNXAEU-QGZVFWFLSA-N 457.548 3.139 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 6550958 CKKUQIQQSPNVQF-CYFREDJKSA-N 479.508 3.218 0 40 JGAB COCCCNC(=O)c1c(NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)sc2c1CCCC2 9205886 XERVROZYZVLQTG-UHFFFAOYSA-N 480.590 3.500 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1 9373082 WQGZTPDCFXGUHO-UHFFFAOYSA-N 494.451 3.287 0 40 JGAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1C 9405320 VNIUMAATXDJECR-UHFFFAOYSA-N 475.530 3.311 0 40 JGAB COc1ccc([C@@H]2CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3S2(=O)=O)cc1OC 9416701 HKNQOLNPKPHEBV-QFIPXVFZSA-N 472.563 3.014 0 40 JGAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)Nc4ccc(F)c(F)c4)C3=O)CCOCC2)cc1 9576681 FQBBDENOVSUZBH-NRFANRHFSA-N 487.503 3.361 0 40 JGAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1ccccc1 9637849 AVLHPRYVHRSZDZ-HSZRJFAPSA-N 451.592 3.414 0 40 JGAB 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O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 10281033 CDVYRKNLTUJDLS-UHFFFAOYSA-N 455.624 3.390 0 40 JGAB COc1ccc(OC)c(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccccc2)c1 10433658 SENWYMLTMGRVQZ-LCUIJRPUSA-N 479.514 3.497 0 40 JGAB COc1cc(Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)cc(OC)c1 11666279 SCMCFANBIXAGNZ-UHFFFAOYSA-N 470.576 3.484 0 40 JGAB O=C1C[C@H](C(=O)Nc2cccc(F)c2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12391731 AGEZUDHHNCBMJL-FQEVSTJZSA-N 475.524 3.433 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478160 YULRZTJYRNXYKS-NRFANRHFSA-N 478.509 3.229 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3nccn3C)CC2)cc1 12628714 PTJXUWWFUOQUNG-HSZRJFAPSA-N 482.606 3.125 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCc2ccccc2CN2CCCC2)c1 12639327 HDPJOUAVFNHSTL-UHFFFAOYSA-N 484.666 3.453 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N1CCN(Cc2ccccc2F)CC1 12799857 WXCUKKUAOHXHHT-UHFFFAOYSA-N 491.405 3.111 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1 12813227 MEOMZCYAKVKGLO-UHFFFAOYSA-N 468.579 3.326 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ncc(-c2ccccc2F)o1 12890032 NALFRLMJVUVCHR-UHFFFAOYSA-N 450.470 3.325 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1OC)N(C(=O)Cn1nnc2ccccc21)C1CC1 13024069 WKOUZZVJDZEZNM-XMMPIXPASA-N 479.581 3.486 0 40 JGAB COc1cc(OC)c(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)cc1Cl 13347536 KBZFENVIZLMUHM-AATRIKPKSA-N 457.888 3.273 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508434 ZNIOXPUSQYKIJZ-VWLOTQADSA-N 489.532 3.072 0 40 JGAB Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1cccc(Cl)c1 13639042 WSWYJBJDBRNQCT-UHFFFAOYSA-N 452.942 3.373 0 40 JGAB CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)ccc21 14201208 VERMWTGTRXMKPN-UHFFFAOYSA-N 455.580 3.090 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(SCc2cscn2)cc1)[C@H]1CCS(=O)(=O)C1 14246956 KPIYJFWNAHYPNV-YOEHRIQHSA-N 468.622 3.016 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1C)CC2 14790238 IBMXICUJMCIQJK-UHFFFAOYSA-N 458.580 3.385 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc(C)nc1-c1ccccc1 15588436 UHLHQKJEVSPFKR-UHFFFAOYSA-N 473.576 3.400 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cc2ccccc2o1 23934949 ATFSGGZRVLYQKT-SGANQWHYSA-N 463.490 3.239 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 23935400 DDLRXQWPSPGSRC-UHFFFAOYSA-N 476.650 3.300 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(Cc3ccccc3F)C3CC3)CC2=O)cc1 23955319 HTVRVEFJYBWNGR-IBGZPJMESA-N 487.597 3.400 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1 24608344 FURBRZJAFZTNAI-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C 24682914 BDURLXLDPGTOAT-UHFFFAOYSA-N 472.538 3.059 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c3nc(C)nn23)NC(=O)N[C@@H]1c1ccc(C)o1 25671629 GURQOUJJZKHLNI-LJQANCHMSA-N 478.534 3.451 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)CSCc1cc(=O)n2ccsc2n1)c1ccc(Cl)cc1 26404382 DHPFFVAPJSKCGP-SFHVURJKSA-N 459.984 3.282 0 40 JGAB COc1ccc2cc(C(=O)N3CCN(Cc4nc(=O)c5c6c(sc5[nH]4)CCCC6)CC3)[nH]c2c1 29229208 LJMNKYTZLNYULD-UHFFFAOYSA-N 477.590 3.311 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2C)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640338 KSEQBTFXXSAIPS-WMZOPIPTSA-N 480.011 3.371 0 40 JGAB COc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 32996157 GXLGRPJRUXVPGH-UHFFFAOYSA-N 476.562 3.489 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c3cc(OC)ccc3n(C)c2c1=O 33287538 IABFEROZZLZGPX-UHFFFAOYSA-N 466.519 3.376 0 40 JGAB COc1ccc(OC)c(CNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)c1 35528293 RVELDPMAIHKQBG-UHFFFAOYSA-N 469.567 3.028 0 40 JGAB O=C(Cn1cccn1)Nc1ccc(OC(=O)CCNC(=O)c2ccc(Br)cc2)cc1 36397089 GIIPPMSBTCWJTG-UHFFFAOYSA-N 471.311 3.010 0 40 JGAB O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(OC(F)(F)F)c1 36589918 DFWJWCJEOMFKSX-OAHLLOKOSA-N 465.384 3.358 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399714 DJDMNLHWWNTUSL-CQSZACIVSA-N 472.274 3.480 0 40 JGAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1cccc(OC)c1 46027684 DXKUMEQNMUVJKX-UHFFFAOYSA-N 467.591 3.376 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(F)c3)c2=O)c1 57426895 LIKOSPJYNZFZCK-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB CCCc1ccc([C@@H](C)N(CC(N)=O)CC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 58083227 WHCIVIQIRKEMQN-GOSISDBHSA-N 453.583 3.090 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 62566469 PZRUZZYBOIPJQF-WXTAPIANSA-N 487.556 3.395 0 40 JGAB CN1CCN(C(=O)Cn2cc(NC(=O)c3ccccc3CSc3nc4ccccc4o3)cn2)CC1 78757288 MBMNDXVWZMFZGG-UHFFFAOYSA-N 490.589 3.343 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)cc1 106536094 IEBMDBGXQFLYAN-ZYQDXHPFSA-N 478.508 3.407 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CCCN(c2cc(C3CC3)ncn2)C1 206655470 NKEGOFHZXQUUSP-INIZCTEOSA-N 484.607 3.466 0 40 JGAB Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCCC1 224560190 YKGLXFYTVDOUDL-UHFFFAOYSA-N 485.650 3.322 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 225191091 IWEJTJMODMVJPH-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1 225520188 WPMFRRKJUOCNNT-UHFFFAOYSA-N 466.972 3.049 0 40 JGAB CO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O 253666770 OGYMUMAKGYYNHV-IALWSJQVSA-N 489.609 3.191 0 40 JGAB biogenic,in-vitro COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260720411 GTEHYGWEKSHEJH-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB COc1ccccc1OC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801572 DBFGOFYGXROGJA-SJORKVTESA-N 466.987 3.333 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OC(C)=O 409360312 ZWJFNGWAYYKZHE-JMIUGGIZSA-N 484.486 3.067 0 40 JGAB COc1cc([C@H](CC(=O)NCCn2cnc3ccccc32)c2oc(C)cc(=O)c2O)ccc1O 524729351 PNEIAFPQDKQAOZ-KRWDZBQOSA-N 463.490 3.056 0 40 JGAB biogenic CCc1nccn1CCOc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC 585274108 WASTXPHCIYLIPM-MUUNZHRXSA-N 495.620 3.484 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)n(C)n2)cc1 643554107 LCVWHOKCZLZPNK-UHFFFAOYSA-N 475.593 3.427 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(C)nc2C)Cc2ccc(Cl)cc21 643589720 YMZZWIKDTOJBQQ-UHFFFAOYSA-N 488.032 3.483 0 40 JGAB CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3ccc(Cl)nc3n2)c1 1559020990 ZQGLMVAGLCLXCI-UHFFFAOYSA-N 455.721 3.206 0 40 JGAB COCCN1Cc2ccccc2CC2(CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)C1=O 1565550770 FBINBSPDCMLYBS-UHFFFAOYSA-N 452.551 3.158 0 40 JGAB Cn1cc(NC(=O)c2nc(NC(=O)OCC3c4ccccc4-c4ccccc43)cn2C)nc1C(=O)O 1777003554 IOZCSBRHAFNUJG-UHFFFAOYSA-N 486.488 3.465 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)cc1 654199 FEDWARKVQSKXIM-UHFFFAOYSA-N 479.602 3.235 0 40 JGAB CC1(C)CC(Nc2nc(NC3CC(C)(C)NC(C)(C)C3)nc(N3CCOCC3)n2)CC(C)(C)N1 754403 RSCDYKOSFKPWIK-UHFFFAOYSA-N 474.698 3.150 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)n1c(C)cc(C(=O)NS(=O)(=O)c2ccc(C)cc2)c1C 2638223 PQIUUZHSTCQGGK-QFIPXVFZSA-N 454.548 3.489 0 40 JGAB Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)C2)cn1 2806790 CBJHYIXPIIZNCS-HNNXBMFYSA-N 497.408 3.011 0 40 JGAB C[C@@H](OC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1 3333079 GLAIQKMHSKEZBZ-LLVKDONJSA-N 486.739 3.063 0 40 JGAB CCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1 4035191 PLTSZHSLRYESRV-VWLOTQADSA-N 490.560 3.440 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1C 6441903 KJMBXAZYMVLAQD-YKSBVNFPSA-N 456.550 3.463 0 40 JGAB COc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 8383786 DOYMQKHAFCAYJY-APWZRJJASA-N 453.491 3.428 0 40 JGAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nc(Nc3ccccc3)c3ccccc3n2)C1=O 8710794 XNUVGQBZJYPCHG-QFIPXVFZSA-N 450.524 3.217 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)Nc1ccc2c(c1)OCCO2 9384578 WVTYAQZQDPTEHQ-INIZCTEOSA-N 486.480 3.438 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)cc2)CC1 9441257 PBVTZSRJUHWAJJ-UHFFFAOYSA-N 484.574 3.340 0 40 JGAB CCCCCCn1nc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O 9441475 COKPGKLWQOXQMG-UHFFFAOYSA-N 476.577 3.482 0 40 JGAB CSc1nnc(CCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)n1C1CCCC1 9447919 XXSZGPZOFSWFLK-IBGZPJMESA-N 495.646 3.156 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2 9495474 YXNBCCSIMRFEAC-UHFFFAOYSA-N 472.563 3.320 0 40 JGAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 9519003 RAJMAUHLDSRNJW-UHFFFAOYSA-N 466.339 3.249 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O 9595193 AGMTVCPRZPIFCC-FGZHOGPDSA-N 467.635 3.274 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 9641603 WPBJJTQMERDFSV-LFVRLGFBSA-N 450.520 3.046 0 40 JGAB CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOCC1 9670385 OCCWXMRLPHDKDD-UHFFFAOYSA-N 485.528 3.347 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1 9671426 DXRUGLPOMQUICI-UHFFFAOYSA-N 490.578 3.449 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c1 9764955 IVSZAFPRIXXRMZ-UHFFFAOYSA-N 489.623 3.159 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2ccccc2)CC1 9974448 CHPODZFGUAYRAY-GOSISDBHSA-N 492.439 3.199 0 40 JGAB Cc1ccc2nc(COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc(=O)n2c1 9987672 GPYYHBIYLXUZQO-UHFFFAOYSA-N 463.515 3.185 0 40 JGAB Cc1ccc(-n2nc(C)c3c(Cl)c(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cnc32)cc1 10220424 PTYRRUQIEHUINO-UHFFFAOYSA-N 483.981 3.311 0 40 JGAB COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cc(NC(C)=O)ccc3OC)CC2)c(OC)c1 10672763 KCAALYOKPSYFJV-UHFFFAOYSA-N 476.551 3.157 0 40 JGAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1 11906667 HTWLXCQWVMCEBU-UHFFFAOYSA-N 465.597 3.026 0 40 JGAB CCOc1cc(C(=O)Nc2cccc(OCC(=O)N3CCOCC3)c2)cc(OCC)c1OCC 12411430 RWPTVPUGPZBSCI-UHFFFAOYSA-N 472.538 3.373 0 40 JGAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1)c1nc2ccccc2[nH]1 12535649 KGKQJFKJGPEDJE-IBGZPJMESA-N 491.639 3.179 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)cc1 12587934 SWGBXXRCXIDQTP-UHFFFAOYSA-N 472.592 3.080 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)CC1=O 12780083 YTDXRZQIEUQQBD-DEFALTHMSA-N 483.521 3.040 0 40 JGAB O=C(Nc1ccc(I)cc1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 12790773 UWDTWPWYPAOING-MRXNPFEDSA-N 486.331 3.001 0 40 JGAB CC(C)C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1 12887333 SJKOCRICVAZLJA-LSQMVHIFSA-N 470.573 3.447 0 40 JGAB biogenic CC1CCN([C@@H](CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 12944083 UPPPUBQHMULOIX-NRFANRHFSA-N 497.708 3.284 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1 12949730 XKNCFQGEEUACPQ-DHIUTWEWSA-N 463.603 3.279 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)NCC1CCCCC1 13097849 GBKDFAXYIABNRY-SFHVURJKSA-N 450.601 3.411 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13112787 KMGPFMIGWRXUDL-UHFFFAOYSA-N 491.635 3.288 0 40 JGAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1nc(=O)c2ccccc2[nH]1 13163977 LRPYIESKCCRDGI-UHFFFAOYSA-N 459.481 3.385 0 40 JGAB Cc1cccc2cc(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500540 YKZFQJANINELRL-XMMPIXPASA-N 460.582 3.453 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14183811 WJCJHFIJIQLIQD-AREMUKBSSA-N 475.501 3.047 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1 14247584 FCEPCZSNFSOOKC-DEOSSOPVSA-N 473.554 3.467 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)C1 16046601 TVOVWJDPJBVYGY-NHCUHLMSSA-N 477.671 3.118 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1 16638519 MNSZZAOJVLPDMX-UHFFFAOYSA-N 464.547 3.047 0 40 JGAB Cc1ccc(CSc2nnc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)s2)cc1 16751799 AGHSVSJIYQILAO-UHFFFAOYSA-N 455.974 3.238 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19501971 YZHXYLSRGNNZEV-FAWUNYRSSA-N 494.544 3.068 0 40 JGAB COc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308346 QVYJJELVQPQBTB-QHCPKHFHSA-N 464.518 3.078 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)CC2)cc1C 21457888 XSAWMTHPVDUSMH-JUXOCIIHSA-N 464.628 3.331 0 40 JGAB O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1CCCN1CCOCC1 21672511 DMJYZNWHRSYUKJ-UHFFFAOYSA-N 463.563 3.461 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 22248887 KHWKOCWZYPUIKV-UHFFFAOYSA-N 483.993 3.237 0 40 JGAB Cc1cc(Br)ccc1SCC(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 22598793 JFTCGFDZEPQMRO-UHFFFAOYSA-N 476.440 3.310 0 40 JGAB O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1 23055260 ZDKFGZOZZYZMDD-UHFFFAOYSA-N 470.616 3.238 0 40 JGAB COc1cc(OC)cc([C@H](NC(=O)CCc2nc(-c3cccs3)no2)c2nccn2C)c1 24023857 QTEBTPBHRXSDHW-FQEVSTJZSA-N 453.524 3.387 0 40 JGAB Cc1cc(N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)nc(C(C)C)n1 24218860 WBMHDKFKAOCBDA-NRFANRHFSA-N 461.566 3.191 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C(=O)NC(C)C 26112293 CRNSRIHMLNGDHT-UHFFFAOYSA-N 471.535 3.157 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccccc1 28892207 FUCCJFODZXDWTD-XMMPIXPASA-N 464.566 3.079 0 40 JGAB COc1ccc([C@H](CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)N2CCOCC2)cc1 32520885 CERPMODQHYLNRC-ZIISPWIQSA-N 458.942 3.323 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SC[C@@H](O)COCc3ccccc3Cl)nc(C(C)C)nc21 32751053 ZIKLNCOYPWPLKY-INIZCTEOSA-N 493.029 3.347 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)[C@@H]3Cc4ccccc4O3)c2)cc1 32780798 AZYODQPGOZEBQE-QFIPXVFZSA-N 454.504 3.447 0 40 JGAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCCN1CCOCC1 32814943 DTAJWNSAPFEFGC-INIZCTEOSA-N 472.636 3.112 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc2c(cc1Cl)OCO2 32858000 FWVSNVRPIPXNQK-OAQYLSRUSA-N 457.914 3.287 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)N1CCCc2ccccc21 32910510 ARWJHNPBMAEENA-QGZVFWFLSA-N 469.497 3.403 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 33169568 VRDKNSBSZYSAAX-UHFFFAOYSA-N 459.506 3.170 0 40 JGAB Cc1nc(-c2ccco2)nc2sc(C(=O)NCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c(C)c12 39559056 QXUXPVBGLYVXPL-UHFFFAOYSA-N 462.491 3.106 0 40 JGAB CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)CCNC(=O)c2ccc(Br)cc2)C1 48354104 QORDNMOQAONPRM-HNNXBMFYSA-N 468.392 3.332 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 59475202 TURXXFBXJULIIL-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB O=C(CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1)NC[C@H]1CCCO1 59489661 MQSQFOXKRLBSAP-OAHLLOKOSA-N 463.606 3.484 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cccc(OC)c1)CC(=O)N2c1cccc(OC)c1 66089842 CJWORTSDUBTDJU-SFHVURJKSA-N 454.504 3.300 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205126 PQUJEJOKPMUMRN-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB Cc1ccccc1C(=O)NCCC(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 71793093 ZPOGEUBZARLJMD-UHFFFAOYSA-N 456.502 3.353 0 40 JGAB O=C(Cn1cnc2ccccc2c1=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77190980 KZCGSCJWBKSSQM-UHFFFAOYSA-N 455.396 3.091 0 40 JGAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2cc(C)on2)cc2c1OCO2 96114454 OIGPKIOEIHSMCT-XMSQKQJNSA-N 462.414 3.358 0 40 JGAB biogenic CC(=O)[C@@H](CC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O)Sc1nnc(N)s1 103563435 GBWZRWDZRNUBSR-QGZVFWFLSA-N 466.544 3.453 0 40 JGAB C[C@]1(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)Cc2ccccc2C(=O)O1 105602334 URZLSOXRGFALIE-XMMPIXPASA-N 466.925 3.206 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 106750549 FWKPGETYEUUILW-UNOMPAQXSA-N 482.514 3.390 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222481869 XBTKKGJZDMGIPR-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222579630 GYJUDQFTPKYABI-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1 222659032 SENNLUMIWBFTDL-AWEZNQCLSA-N 467.385 3.494 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Br)s2)N1CCN1CCOCC1 223126017 KLLCCUONYHZABW-IAGOWNOFSA-N 453.431 3.210 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224022050 GDESWBSUPHHINI-IBGZPJMESA-N 489.638 3.138 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Cl 224340994 DZTHMWIUJNJEFU-KRWDZBQOSA-N 466.987 3.395 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224621876 HAQOJMORRHQEHI-ZRBLBEILSA-N 467.610 3.216 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225493916 SJWJIIFLIQATGQ-OAHLLOKOSA-N 461.356 3.316 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225561150 XWJFHCSORKIOIX-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225686878 COXXFBMPAPAPCQ-NRFANRHFSA-N 473.639 3.054 0 40 JGAB Cc1ccc(CN(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 225696362 KLVIJWBSCBMGTI-UHFFFAOYSA-N 469.529 3.124 0 40 JGAB FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC[C@@H]2CCCO2)n1 225910179 MCJPMBIGKRZMNL-INIZCTEOSA-N 466.533 3.287 0 40 JGAB COc1cccc(OC)c1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 226072601 VFTMASLSOHAXAT-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)cc1 226088418 KBLOLPBPOWVBPK-LJQANCHMSA-N 466.563 3.093 0 40 JGAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N1CC[C@@H](c2ccccc2)C1 245060752 PZOZCTZPZRHVCU-XMMPIXPASA-N 496.611 3.070 0 40 JGAB O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NCc2ccccc2)N(c2ccccc2)C(=O)[C@H]13 245230746 XXVIXUWDEJDMIY-VYZOEPQYSA-N 497.526 3.436 0 40 JGAB Cn1cc(CCC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cn1 257229749 FZIRARLDHGAKEW-REWPJTCUSA-N 456.562 3.191 0 40 JGAB CC(=O)N1CCN(C(=O)C2(C)CCN(C(=O)Cc3ccccc3F)CC2)C[C@H]1c1ccccc1 257279491 OGWWTPNHGUPMOU-DEOSSOPVSA-N 465.569 3.429 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260779538 ZIHNRLVMBNQXCB-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)cc1 408657697 HMBROVVMVVVMDZ-HZUHNNHMSA-N 460.486 3.192 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408657702 HMBROVVMVVVMDZ-RXDCQRPESA-N 460.486 3.192 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408974488 AMXXKUUFGDWETG-FBHQFGEZSA-N 466.534 3.336 0 40 JGAB CC(C)c1nccn1CC(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643566653 FXALCPAKBNVYGO-UHFFFAOYSA-N 463.538 3.187 0 40 JGAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc(O)nc3)CC2)COc2ccccc21 643571364 IWOJMMDNNHHNTB-UHFFFAOYSA-N 453.539 3.019 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)OCCO3 919399 SUDNAJRKFTWXFZ-UHFFFAOYSA-N 470.478 3.423 0 40 JGAB CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2133038 PXNSDLLOUZIXME-XOBRGWDASA-N 478.501 3.430 0 40 JGAB biogenic CS(=O)(=O)N1CCC[C@@H](c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)C1 2730847 LZXOWAFBKZVSGQ-CQSZACIVSA-N 452.993 3.319 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F 3341507 UKAZWVWBYIQDOV-SFHVURJKSA-N 490.912 3.426 0 40 JGAB CCOC(=O)[C@](NC(=O)COc1ccccc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 3670098 HEPAUYUIXJCYLL-NRFANRHFSA-N 499.511 3.155 0 40 JGAB biogenic CCCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6481312 VRKZXKUBJFNYPA-INIZCTEOSA-N 475.615 3.343 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)cc1 8593753 QOUQOSMYQSIMDV-UHFFFAOYSA-N 497.511 3.299 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)ccc32)cc1 8686497 UXRGUAUTVYRKBY-UHFFFAOYSA-N 471.561 3.391 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 8777468 IIHVQVBDPUQUNW-AMGIVPHBSA-N 484.512 3.359 0 40 JGAB CC(C)OCCCNC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789111 BBFGNXCGGDKCHC-CPJSRVTESA-N 454.571 3.159 0 40 JGAB biogenic O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8824934 HXYRSOLYMWOYJX-UHFFFAOYSA-N 489.553 3.231 0 40 JGAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1 8915893 OMXYUQZFXFHEQK-HRAATJIYSA-N 453.516 3.314 0 40 JGAB Cc1cc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@@H]2CCCO2)cc(C)c1O 9156682 OPAVXZPBPSMMMZ-IBGZPJMESA-N 471.579 3.226 0 40 JGAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1 9283240 DHKLZBGLJNKGCM-LJQANCHMSA-N 474.579 3.125 0 40 JGAB COc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)[C@@H]3C(C)C)nc2c1 9289287 KROOHLONBUCLBZ-OAQYLSRUSA-N 474.608 3.179 0 40 JGAB C[C@H](NC(=O)c1ccccc1F)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9303189 ASPLBHRDMBNHFN-QWHCGFSZSA-N 471.514 3.293 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc2c1 9335258 DSZWWYQDCUCBMR-HUUCEWRRSA-N 491.591 3.365 0 40 JGAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(F)cc2)cn3C2CC2)CC1 9379240 FLMZZPCDQYSVPY-UHFFFAOYSA-N 480.515 3.213 0 40 JGAB COc1ccc(CCn2c(SCC(=O)Nc3ccccc3)nc3nccnc3c2=O)cc1OC 9405294 JMFQCQXBXONCCF-UHFFFAOYSA-N 477.546 3.177 0 40 JGAB CCCOc1ccc(CN(C(=O)c2nc(SC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 9431746 HRPJFFPPKMXUPN-OAHLLOKOSA-N 470.016 3.470 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C 9463736 IQXLNKPVEIEFNF-JOCHJYFZSA-N 454.958 3.309 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccco1 9766982 QABXHHRVNSJXHS-UHFFFAOYSA-N 461.569 3.073 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1C)c1ccc(C)cc12 9925805 VGAWRHYDDZVKBH-XMMPIXPASA-N 466.563 3.274 0 40 JGAB Cc1cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c(C)n1Cc1ccccc1 9988747 KDSXSTGQMUPMDD-UHFFFAOYSA-N 454.548 3.248 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)C13CC4CC(CC(C4)C1)C3)c(=O)n2CC(C)C 10488763 VOHMVZVQCRHISD-MBBDBFLNSA-N 483.657 3.393 0 40 JGAB CCC(=O)Nc1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2CC)c1 10934710 CUNFVHJWFDXXGI-UHFFFAOYSA-N 498.584 3.489 0 40 JGAB CCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 12137724 BAGHBNSLYMKCRN-IBGZPJMESA-N 489.366 3.312 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3cccc(C)c3C)n2)cc1OC 12479182 WXXYWPRNBAWAJJ-UHFFFAOYSA-N 494.596 3.170 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3nncc3-c3cccs3)cc2)c1 12568314 VWEVTGPPBATETC-UHFFFAOYSA-N 453.549 3.498 0 40 JGAB CC(C)n1c(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2ccccc21 12629690 UFMNSOZWBCHWRG-UHFFFAOYSA-N 476.599 3.382 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccs1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1 12640806 RLUYHYSLBIBQLY-IRLDBZIGSA-N 487.597 3.311 0 40 JGAB Cn1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3ccc(Cl)cc3)CC2)c1 12774114 OKMMGHDJGWCBMU-UHFFFAOYSA-N 473.982 3.404 0 40 JGAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12813214 GVBUYYNNKNIGHM-HNNXBMFYSA-N 488.915 3.443 0 40 JGAB O=C(Cc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12942300 JETVRJRUOMSSKL-UHFFFAOYSA-N 479.389 3.255 0 40 JGAB Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1ccccc1F 13417830 AGHZGJYSZFAQIM-GOSISDBHSA-N 453.499 3.007 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)CC(C)C)cc3)C2=O)cc1OC 14092660 DXSMETKXDLPOQA-VWLOTQADSA-N 467.522 3.338 0 40 JGAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)c(F)c1 15313835 HWMWVRXHDXSUIT-UHFFFAOYSA-N 461.559 3.398 0 40 JGAB CCOC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 15602335 HYQVXUIIQLAKCP-UHFFFAOYSA-N 453.463 3.148 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H](C)Oc2ccc(F)cc2)c1 15642711 IWBHQLXNGDHZEN-KRWDZBQOSA-N 479.574 3.099 0 40 JGAB O=C(NCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844706 GIHLFMAMMCYJLJ-UHFFFAOYSA-N 459.568 3.328 0 40 JGAB Cc1c(O)ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)cc(=O)oc12 17767450 DNEOTBPYFWRGLL-UHFFFAOYSA-N 493.484 3.229 0 40 JGAB CN1C(C(=O)Nc2cnn(C34CC5CC(CC(C5)C3)C4)c2)=CC(c2cccs2)=NS1(=O)=O 20220033 RSGKIRHIKOEFCC-UHFFFAOYSA-N 471.608 3.372 0 40 JGAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308188 IKEFBLHLWRITMQ-QFIPXVFZSA-N 484.936 3.341 0 40 JGAB CCc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5cc(OC)c(OC)c(OC)c5)no4)cnc32)cc1 21364105 PVNRLOAMXGRXBE-UHFFFAOYSA-N 488.504 3.269 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 22192962 PXBXWDAZZJVXFL-UHFFFAOYSA-N 492.981 3.214 0 40 JGAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccccn3)CC2)c1=O 22697340 QCEXKJQCPZORNO-VWLOTQADSA-N 464.566 3.206 0 40 JGAB Cc1nc(SCC(=O)OCC(=O)N[C@H](C)c2ccc(Br)cc2)c(C(N)=O)c(C)c1C 23298156 BGVBGZLILQQSTH-CQSZACIVSA-N 494.411 3.381 0 40 JGAB Cc1ccc(OCc2nc(CC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cs2)cc1 25345670 YZEVZYKJCMJHPT-UHFFFAOYSA-N 485.631 3.247 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 27146949 WXVVDOYDUQZELR-DEOSSOPVSA-N 461.562 3.419 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 28057210 ZUVLGMIFWHEFJL-UHFFFAOYSA-N 462.881 3.271 0 40 JGAB CC1CCN([C@H](CNC(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)c2cccs2)CC1 29655195 ZYXUJXOOYIZUFB-QGZVFWFLSA-N 470.686 3.332 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccccc1C(=O)c1ccccc1 32542206 PBJDBNUXCRZPGN-KRWDZBQOSA-N 451.548 3.197 0 40 JGAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc2c(c1)NC(=O)[C@H]1CCCN21 32858310 CREUFPGEMWDDBL-JOCHJYFZSA-N 470.485 3.316 0 40 JGAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 35400074 FMOVWSBXSCBPLH-HSZRJFAPSA-N 498.605 3.376 0 40 JGAB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1 36360220 UUVTXUPUADWDNT-JOCHJYFZSA-N 453.543 3.311 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38834629 LIGXKAMMJVNVDF-GOSISDBHSA-N 452.916 3.073 0 40 JGAB C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 40010034 FJIRANMXGVDBDS-CRICUBBOSA-N 470.953 3.499 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(F)cc4)ccc32)c1-c1ccc(Cl)cc1 40396215 RZMWSTUTLISVAQ-UHFFFAOYSA-N 478.871 3.429 0 40 JGAB COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414448 XCWCRFUYGQNAEX-VWLOTQADSA-N 479.577 3.440 0 40 JGAB Cc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 57494841 UHVNGQCWFADZBK-UHFFFAOYSA-N 454.490 3.146 0 40 JGAB CC(=O)N(C)c1nc2ccccc2n(CC(=O)Nc2cc(C)c(Br)c(C)c2)c1=O 64987540 CUDSCDWLNPMWKC-UHFFFAOYSA-N 457.328 3.397 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2C(C(=O)c3ccccc3)=NN(c3ccccc3OC)[C@@H]2C1=O 100945630 ZUZQEZAJBSNUGJ-GGAORHGYSA-N 455.470 3.321 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223663002 YSWGVKZVBIYHIZ-INIZCTEOSA-N 483.993 3.107 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225283533 TVNDUDNDBZEDLW-ZIAGYGMSSA-N 453.511 3.286 0 40 JGAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1 225390481 JGDKMTOZNIJRGN-LEWJYISDSA-N 471.608 3.078 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225442145 RDLVWCWDHLUYIC-JOCHJYFZSA-N 495.592 3.107 0 40 JGAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 225846238 XCRAKTNYBOLBAX-UHFFFAOYSA-N 456.608 3.481 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c2ccccc2O1 225979098 ZEGRVLJJEBOUOT-QHCPKHFHSA-N 480.542 3.021 0 40 JGAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)Cc1csc(-c2ccccn2)n1 257216850 CWISLMJLTIIJQC-VWLOTQADSA-N 474.590 3.181 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)Cn2cccn2)CC[C@@H]1Oc1ccc(F)cc1 257281364 OOVPVGUBMZCZOL-URXFXBBRSA-N 464.541 3.367 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN3CCC4(CC3)CN(S(C)(=O)=O)C(C)(C)C4)n2)cc1 257324984 WQZXMGAMZVTOQY-UHFFFAOYSA-N 492.667 3.283 0 40 JGAB CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(=O)n(CC(=O)NC3CCCC3)c2)n1 257341496 ZKOQJHCXATWRTM-JOCHJYFZSA-N 488.592 3.028 0 40 JGAB O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408592338 JYPFWOPZOBOFGY-HXUWFJFHSA-N 474.380 3.050 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(I)cc2)C1=O 409240007 JAGDYJPAJXYITF-GZTJUZNOSA-N 475.286 3.385 0 40 JGAB O=C(Nc1ccccn1)c1cccc(NC(=O)[C@H]2CCN(c3ccc4c(c3)OCCO4)C2=O)c1 500591091 QJRZKCZKNNDUMT-LJQANCHMSA-N 458.474 3.097 0 40 JGAB Cc1nc(C(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)co1 643559907 RHIPXQTXHRUDKA-QFIPXVFZSA-N 484.597 3.387 0 40 JGAB O=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1Cc1ccccc1 1615096340 QCADCNLAJKTUTI-PVYVPZCISA-N 476.621 3.309 0 40 JGAB biogenic COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4ccccc4)C[C@@H]2CO3)c1 1772594673 JVCGQBBDEGGZBS-OAQYLSRUSA-N 493.585 3.068 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1-2 859449 WWHWQJZWPJAJNE-UHFFFAOYSA-N 450.582 3.052 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 924884 QQIUODDCUTXJHO-UHFFFAOYSA-N 493.541 3.094 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccccc1 2049438 GOBSRCPJVUUBTE-JXTFVVQCSA-N 465.575 3.238 0 40 JGAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCCN1C(=O)CSC1=O 4166783 TUFAICIXIGNHRY-UHFFFAOYSA-N 459.597 3.219 0 40 JGAB CC(C)(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC1CCCC1)c1ccncc1 6074292 BSODYGYUDRLHGW-QFIPXVFZSA-N 479.560 3.301 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccnc2)cc1 6136673 FEPQAIPRWZWQDF-JOCHJYFZSA-N 460.490 3.465 0 40 JGAB CN(C)CCCNC(=S)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6198517 SAWQXPIQTMTZBX-UHFFFAOYSA-N 480.634 3.170 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc1OC 8691485 GIYICWXYEOBLIU-OAQYLSRUSA-N 465.428 3.081 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 8720827 NCQDOLUXUZYCQO-UHFFFAOYSA-N 465.531 3.179 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 8723901 MEPXXDQZNYQABR-UHFFFAOYSA-N 451.552 3.365 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9438635 ZWBASKLXQASJAC-BEFAXECRSA-N 456.992 3.366 0 40 JGAB Cc1cc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c(C)n1-c1nccs1 9465042 UXENGIOUWCJKMB-ZDUSSCGKSA-N 481.983 3.297 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1 9662424 NBBFOHAETNFUPV-UHFFFAOYSA-N 490.559 3.474 0 40 JGAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1 10314581 VTWJNHVLZGJOEK-UHFFFAOYSA-N 489.575 3.428 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc2)c1 10787419 OKRCHGQEFOEQLJ-UHFFFAOYSA-N 460.442 3.123 0 40 JGAB CSCC[C@@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)N1C(=O)c2ccccc2C1=O 11405456 LLHITCJPZKXCFF-SFHVURJKSA-N 467.499 3.268 0 40 JGAB Cc1ccc([C@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCCCCC2)cc1 11998594 CSWMOJHPWYBQEZ-QHCPKHFHSA-N 469.607 3.409 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Br)cc2)C[C@@H](C)O1 12752757 LTBFDHPBNGTDHE-GASCZTMLSA-N 483.384 3.265 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 12780087 AFPCKFLWYRNQHU-QHCPKHFHSA-N 458.580 3.468 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc2)cc1 13579045 YGMZQVQXOPCHTC-VQTJNVASSA-N 452.463 3.096 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(OC)c(F)c3)n2N)c1 14137663 LKFWFOXHVIXMPL-UHFFFAOYSA-N 465.576 3.129 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc2c(c1)OCO2 14485026 PVENYQJJTKVGDU-HOCLYGCPSA-N 495.395 3.456 0 40 JGAB COc1ccccc1Nc1nc(N)nc(CN(C)CC(=O)Nc2ccccc2C(F)(F)F)n1 14925142 LSCJMEZOBCDKFO-UHFFFAOYSA-N 461.448 3.295 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccccc2Cl)c1 16147410 WHVGMLVDPXARNL-UHFFFAOYSA-N 488.031 3.008 0 40 JGAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)NCCOc3ccccc3OC)nc2c1 19184916 FQEGUUSSKQRRDM-UHFFFAOYSA-N 499.589 3.135 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 19502077 MFLATSYKHRFGFA-XHOYROJHSA-N 470.547 3.071 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 20768530 SRRJLTFOUYBUEO-UHFFFAOYSA-N 458.989 3.002 0 40 JGAB CCc1nn2c(=O)cc(CSc3nnc(NC(=O)c4ccccc4OC)s3)nc2s1 20983695 RLLPZLCNSGTKAA-UHFFFAOYSA-N 460.566 3.118 0 40 JGAB Cc1sc2nc(CN3CCN(Cc4nnc(-c5ccc(F)cc5)o4)CC3)[nH]c(=O)c2c1C 22056072 QKPCBVFTGKRYEQ-UHFFFAOYSA-N 454.531 3.108 0 40 JGAB O=C(CCc1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 22189952 FPTVABRDVYTMCS-UHFFFAOYSA-N 450.866 3.418 0 40 JGAB C[C@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 22820578 HHEOQRCLKDODIK-AWEZNQCLSA-N 499.570 3.404 0 40 JGAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1OC 23125881 UWOUHFYBQJHIKB-UHFFFAOYSA-N 492.488 3.238 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1CC(=O)NC[C@H]1CCCO1)CSC2 23139107 AVCDARUPKAOJIU-MRXNPFEDSA-N 479.002 3.375 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 23805127 FPUPTELZKMJADP-DEOSSOPVSA-N 450.583 3.429 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCCN4CCOCC4)n3C)cc2)cc1 26099459 JPWVOMNHLIATMV-UHFFFAOYSA-N 473.624 3.016 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cn3ccnc3)C2)s1 32904047 LFVKTLBLEYHSCW-FQEVSTJZSA-N 458.609 3.018 0 40 JGAB CCOc1ccccc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996194 OCHOMDGIPUXOLU-UHFFFAOYSA-N 466.523 3.164 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@]2(O)CCCC[C@@H]2C1 35848315 GPJBTONXLQMJLQ-WNOPAQSVSA-N 477.026 3.383 0 40 JGAB Cc1ccc(C)c(Cn2c(N3CCN(Cc4cccc(Cl)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952690 WQIIJAHQBGRRTB-UHFFFAOYSA-N 493.011 3.064 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1 57426562 MKWGWFBAVFTYRK-UHFFFAOYSA-N 453.564 3.288 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589505 ITTNEAHILSQPRF-QFIPXVFZSA-N 464.570 3.303 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2sc3c(c12)CCCC3 89774676 YXNSDGYCKFRAHI-UHFFFAOYSA-N 479.027 3.023 0 40 JGAB C[n+]1cc([C@@H](O)c2ccccc2)n(CCCCCCn2cc([C@@H](O)c3ccccc3)[n+](C)c2)c1 95115839 YSSUOBMMTUGPEO-NSOVKSMOSA-N 460.622 3.363 0 40 JGAB O=C1CC[C@]2(C(=O)NCc3cccc(F)c3)N1c1ccccc1-c1nc(=O)c(-c3ccccc3)nn12 95944224 FRRWQPIPWXRXSR-MHZLTWQESA-N 481.487 3.221 0 40 JGAB COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)sc1-c1cccc(F)c1 96117637 WCYZPSALHQLOGH-INIZCTEOSA-N 482.493 3.205 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 100778775 NVNOPLSRTSMGCB-OBKDMQGPSA-N 483.650 3.464 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223078629 MFCLGUDRJJYCRK-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)cc1 223220305 PLKSIMDFRUVIJP-UHFFFAOYSA-N 477.999 3.263 0 40 JGAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 223728762 MNZCLYFHYMMNLH-UHFFFAOYSA-N 465.575 3.325 0 40 JGAB COc1ccccc1[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225427277 DXGWJHJJKFAYIS-NSHDSACASA-N 452.945 3.492 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225451192 SYFVUDQJRTYHIQ-RTBURBONSA-N 494.057 3.335 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1NC(=O)C(C)C 225555410 MKANWSCMLFIECL-UHFFFAOYSA-N 497.664 3.005 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2O1 225982650 LPAJSYSVQVTODH-DEOSSOPVSA-N 494.569 3.330 0 40 JGAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2nc1O)N(Cc1ccco1)C[C@H]1CCCO1 253499313 XTHSKNDRARHFBI-OFNKIYASSA-N 478.553 3.245 0 40 JGAB Cc1cc2c(cc1CN1C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C1)n(C)c(=O)n2C 257273752 NIBGCUKKWKNPCW-AVRWGWEMSA-N 454.521 3.102 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 408536428 ZKIKDYCIDBYNSG-HNNXBMFYSA-N 477.410 3.196 0 40 JGAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1 408593165 LTDHNEJWHLXNGM-GOSISDBHSA-N 490.578 3.070 0 40 JGAB CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408596306 SAIMKYUPWOFLDC-UHFFFAOYSA-N 472.485 3.158 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2)C1 408640773 JSDQCFIGLPNBML-BQELQPKBSA-N 468.509 3.203 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 408671455 YDQSKHCUALBPKC-WVZRZZCNSA-N 478.501 3.035 0 40 JGAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2CC1CC1 643577455 LGHMOPBDDQMVJJ-PKTZIBPZSA-N 465.598 3.339 0 40 JGAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)Cn1ccnc1)CCO2 643581498 IEBBOZVEHVAWGS-UHFFFAOYSA-N 499.571 3.397 0 40 JGAB COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 918983 MLKORZGTCCVXHD-GOSISDBHSA-N 476.526 3.054 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 1325706 YBNCSUHEMLXGAG-UHFFFAOYSA-N 464.551 3.046 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cc(OC)ccc2OC)cc1 1443625 IIGBOMJITCPPFT-QFIPXVFZSA-N 482.558 3.467 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1cccs1 2639817 BNAPLUBQURNROG-FMIVXFBMSA-N 482.583 3.372 0 40 JGAB CC(C)NS(=O)(=O)c1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1 2710357 QMRFGTRXWOQNSE-UHFFFAOYSA-N 455.359 3.393 0 40 JGAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3364011 DRKLKZYMFYFIGV-UHFFFAOYSA-N 456.486 3.431 0 40 JGAB CN(C)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 6198522 SDQZBZPUNDZNHL-UHFFFAOYSA-N 458.628 3.260 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1cccc2ccc(OC)cc12 8986390 PAEKVGTVXHJGKB-IGSWSUAKSA-N 485.565 3.355 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1 8994757 APAHYPJSJPKUNW-UHFFFAOYSA-N 460.534 3.467 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1OC 9194662 ITCZYXBFOSSFAB-UHFFFAOYSA-N 484.574 3.163 0 40 JGAB COc1ccccc1NC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)n1C 9303452 MTJUUTTZFZRTGA-ZDUSSCGKSA-N 460.585 3.198 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(=O)[nH]c2ccccc12 9460915 GUIXNENUVXTUEO-UHFFFAOYSA-N 455.536 3.354 0 40 JGAB Cc1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1 9600145 PCKIKQOIAPIZIF-UHFFFAOYSA-N 491.620 3.080 0 40 JGAB O=C(COC(=O)CSc1nnc(NC2CCCCC2)s1)Nc1ccc2c(c1)OCO2 9633469 LNNASXHUKWSZSN-UHFFFAOYSA-N 450.542 3.285 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1=O 9668811 GKQWNZBGSMEMQF-OAHLLOKOSA-N 456.549 3.244 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2cccs2)cc1 9683776 HWTDUVJDOHRLOT-GOSISDBHSA-N 456.593 3.143 0 40 JGAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9740235 ROFXSWIHBPCLEF-IBGZPJMESA-N 464.902 3.020 0 40 JGAB COC(=O)c1sc2nc(CSc3nnc(-c4cccc(OC)c4)n3C)[nH]c(=O)c2c1C 9781181 UMUMQYYHCJWYHS-UHFFFAOYSA-N 457.537 3.176 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 9823764 GBRLITLQDMYEAU-UHFFFAOYSA-N 467.547 3.249 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 10441470 UNKRDWHKNWJFOR-UHFFFAOYSA-N 496.541 3.469 0 40 JGAB CCOc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 10448862 RCGBMSNMHOFVRF-HSZRJFAPSA-N 452.532 3.358 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccccc2F)cc1 12468847 AGYAUGWZYJLLFV-FQEVSTJZSA-N 471.554 3.391 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1 12478631 PUYQHBHXXOMITI-KNQAVFIVSA-N 496.637 3.374 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(Br)cc1Br 12553725 PUNYNJZYXRMFSK-UHFFFAOYSA-N 481.166 3.076 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C[C@@H](C)O1 12623807 JSTOBVVMSJSXHJ-HUUCEWRRSA-N 456.486 3.433 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC2CCCC2)c1 12701812 XJJGDPSKQUIKDD-KRWDZBQOSA-N 457.600 3.253 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cncn3-c3ccc(F)cc3)CC2)c1C 12755890 VURNQWHBJBKIMH-UHFFFAOYSA-N 470.570 3.392 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cnn1-c1ccccc1 12766094 KWVZVTYEZOXLJO-UHFFFAOYSA-N 489.395 3.090 0 40 JGAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 12845155 MZMOUIUUILCGTP-UHFFFAOYSA-N 458.914 3.173 0 40 JGAB Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 12866392 PMSDGSYVHUPNDU-DIBPYXDISA-N 496.604 3.017 0 40 JGAB biogenic O=C(CSc1ncnc2sccc12)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12903883 BSZGEQLUWWLODL-UHFFFAOYSA-N 462.622 3.274 0 40 JGAB Cc1cc(S(=O)(=O)N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)ccc1Br 12915278 NSJFKUOYTQXFOH-UZLBHIALSA-N 453.402 3.498 0 40 JGAB CCOc1ccc(CCNC(=O)CSc2nnnn2-c2cc(C)ccc2OC)cc1OCC 13063167 PDXJHGUPFRZCQS-UHFFFAOYSA-N 471.583 3.228 0 40 JGAB COc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc(OC)c1OC 13146541 ADYZFZJXYJZGAR-UHFFFAOYSA-N 457.464 3.068 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@@H](C)CC4 13502595 FMDAFDSQWGQWHZ-NSHDSACASA-N 459.597 3.113 0 40 JGAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)N1CCN(C(=O)c2cccs2)CC1 14157576 FNZFDZBIOXOVGG-UHFFFAOYSA-N 492.424 3.372 0 40 JGAB COc1cc([C@]2(C)NC(=O)N(CC(=O)Nc3c(C)cc(C)cc3Cl)C2=O)cc(OC)c1OC 14370982 CQRAQZAQXITHJA-QHCPKHFHSA-N 475.929 3.388 0 40 JGAB CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c1 14387295 AUKUCNYVTHYOLO-HDICACEKSA-N 473.595 3.219 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O 14623375 NJVOJEQXNXSVOL-UHFFFAOYSA-N 496.612 3.098 0 40 JGAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14790075 GHUOMHNWKUAJEE-UHFFFAOYSA-N 462.877 3.310 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)CCOc3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 16173830 MDADPCZOMDEPHZ-IYBDPMFKSA-N 484.977 3.428 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)c1 16323219 YXYYQVJUTDDHDD-SFHVURJKSA-N 479.562 3.054 0 40 JGAB Cc1ccccc1OCC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1 16837426 KITSOYPJRAWKEZ-UHFFFAOYSA-N 464.971 3.067 0 40 JGAB CCOC(=O)c1cc(C)n(CC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c1C 18948679 NRRNSXIBVLJASF-UHFFFAOYSA-N 453.495 3.139 0 40 JGAB Cc1cccc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c12 20081624 UNPVNUMJJWMVAG-HSZRJFAPSA-N 458.566 3.247 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557882 WHKCBJBVQJWNNE-DEOSSOPVSA-N 466.557 3.436 0 40 JGAB COc1ccc(OCC(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)cc1 21797141 PCYVZEFNBWFSIT-UHFFFAOYSA-N 477.521 3.385 0 40 JGAB CCc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4cccc(C)c4)sc3n2)CC1 21884543 OJUPQCYDNXSDDC-UHFFFAOYSA-N 489.601 3.416 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(Cc3cc(C)on3)CC2)cc1 22789571 ACYFNXBCJLDNHT-AREMUKBSSA-N 473.577 3.487 0 40 JGAB O=C([C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(Cc2ccccc2)CC1 26113120 KVZYFNOWJHKSEO-AREMUKBSSA-N 491.613 3.128 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCCC1 26114789 VRLXGFBMGPWHSY-UHFFFAOYSA-N 486.619 3.243 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc(OC)c1 30535956 HXNANDXMTWMQQV-RMKNXTFCSA-N 456.539 3.087 0 40 JGAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 30850257 GYFLBHUXERDRSY-ZDUSSCGKSA-N 460.474 3.366 0 40 JGAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1OC 30867775 FUAWUFAOKBETLT-UHFFFAOYSA-N 476.595 3.405 0 40 JGAB CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4cnccn4)[C@@H](C)[C@@H]3[C@H]2O)CC1 30884010 AOVBWVQZAXZXIZ-GRHOEMPPSA-N 456.631 3.293 0 40 JGAB biogenic,in-vitro CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 35804921 VOZHKZWSPPMUIG-GTPNXJITSA-N 493.947 3.256 0 40 JGAB biogenic CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415848 AKZNYEYGVXMXHO-VWLOTQADSA-N 478.593 3.387 0 40 JGAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)N1CCCc2ccccc21 57428965 DOXVFYTVSITRKI-UHFFFAOYSA-N 453.470 3.472 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57503973 YNEIPCFQKZEEIJ-SFHVURJKSA-N 468.517 3.351 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)ccc1Cl 58159074 TWWDHPYWMKXSCH-UHFFFAOYSA-N 471.410 3.004 0 40 JGAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cc(-n2cnnn2)ccc1F 62577437 ZMQZVMSREPNXTH-UHFFFAOYSA-N 462.688 3.027 0 40 JGAB Cc1sc(=O)n(CC(=O)O[C@H]2CCC[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)c1C 84061870 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CCCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc(OC)cc2)c(Cl)c1 222840564 CWYTUQFVHZWUMN-UHFFFAOYSA-N 454.976 3.464 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223147343 JFMBDYTVAPMXDF-NRFANRHFSA-N 459.612 3.175 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc(Br)cc1 223642145 KYKGUTUDRTYVAF-UHFFFAOYSA-N 461.765 3.064 0 40 JGAB COc1ccccc1OCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 224370995 CCQKBBGXIKNTOE-UHFFFAOYSA-N 456.495 3.205 0 40 JGAB CN(c1ccccc1C(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccccc1 224720868 ZFPPAJPOXITKIG-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225486251 ZGYDQRKXDXNYHB-UHFFFAOYSA-N 461.559 3.395 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 226087922 IXAWDTKTMCJHDN-UHFFFAOYSA-N 471.373 3.008 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)ccc2Cl)C[C@@H](C)O1 245284948 VEDFPHRQJPNFNF-QBPKDAKJSA-N 487.018 3.084 0 40 JGAB COc1ccccc1[C@H]1CN(CC(=O)Nc2c(C)nn(Cc3ccccc3)c2C)CCN1C(C)=O 257237590 HHDILOLZMIYXRH-XMMPIXPASA-N 475.593 3.401 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260764674 UUMYTPVPRISLIO-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260767587 VEVBILQBZRQTKY-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260838547 SQQXEIKETLRQMU-HUUCEWRRSA-N 452.960 3.452 0 40 JGAB CCN(Cc1ccccc1)C(=O)c1cn2c(nc1=O)[C@]1(CCN(C(=O)c3ccccc3)C1)CC2 306130578 JJZJPYBGCXROTQ-MHZLTWQESA-N 456.546 3.093 0 40 JGAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)O)n[nH]2)c1 408632853 KSLJZQIQUFPWLL-IDUWFGFVSA-N 459.480 3.430 0 40 JGAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCC(=O)OC 408903134 PUSPGGILOJDNEK-NVMNQCDNSA-N 489.347 3.170 0 40 JGAB COc1ccc(C(=O)NCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(C)c2)cc1 515967359 YSKMYNPUGAVSJC-UHFFFAOYSA-N 485.537 3.103 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCC3CCN(C)CC3)c2C1 643570993 PYRZTLYBTIOQAK-UHFFFAOYSA-N 472.674 3.285 0 40 JGAB COC1(C)CCN(C(=O)[C@H]2C[C@@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)CC1 2056226693 XWIGQHQZCUNIIB-KNQAVFIVSA-N 456.505 3.093 0 40 JGAB CCn1cc(C(=O)Nc2nccs2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 860021 ZPJMJSAZYIXUGI-UHFFFAOYSA-N 495.536 3.425 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 903420 BEAUWMPCSYSCLL-FQEVSTJZSA-N 450.543 3.108 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1F 903544 SBGJNSFGMPQRPR-SFHVURJKSA-N 454.506 3.251 0 40 JGAB COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)c5ccccc5)CC4)ncnc23)cc1 1370808 PJOTUXAPVJFEOQ-UHFFFAOYSA-N 467.576 3.273 0 40 JGAB Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2133055 QUHKWINMBGJWEO-LHSJRXKWSA-N 464.474 3.176 0 40 JGAB biogenic CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC2CCCCC2)cc1 6481054 CMSCYQHMWBBKMQ-OAHLLOKOSA-N 487.626 3.487 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1 8849318 ZABGNLWXGDLZSR-UHFFFAOYSA-N 489.663 3.095 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 8880544 VYCSTFVZAISCJG-UHFFFAOYSA-N 481.530 3.266 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccccc2)n1 9265044 UBZRDGBNTIQUFN-UHFFFAOYSA-N 454.537 3.286 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)NC[C@H]1CCCO1 9539801 SIWADSLSXYFMAI-OAHLLOKOSA-N 487.361 3.246 0 40 JGAB COc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)c1 9578453 BALVQJVZPQPVBQ-UHFFFAOYSA-N 476.562 3.145 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCc1cc(=O)oc2cc3c(cc12)CCC3 9584592 ZXPHFSDEPNVZER-UHFFFAOYSA-N 463.511 3.457 0 40 JGAB CSCC[C@@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1nc2ccccc2[nH]1 9635143 RAASQRSTDOFJFC-CYBMUJFWSA-N 451.346 3.259 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN2CCC[C@@H]2c2cccs2)C2CCCC2)c(=O)[nH]c1=O 9713179 BBEGQHXLOMWRLC-QGZVFWFLSA-N 459.616 3.093 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)N2CCCC2)cc1 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RAJSJUUXVZTKJI-XMMPIXPASA-N 465.575 3.291 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1ccc2c(c1)OCCCO2 12608838 MWCJWWYWVUKKMR-UHFFFAOYSA-N 473.595 3.270 0 40 JGAB Cc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1 12631095 ZGUKXVBZYODTAT-UHFFFAOYSA-N 478.530 3.007 0 40 JGAB COc1ccc(NC(=O)[C@H](OC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccccc2)cc1 12847450 OJWZBSCYCLNAEQ-QNWVGRARSA-N 464.518 3.484 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 12977071 RCVCBLRQGXQXAV-UHFFFAOYSA-N 463.943 3.370 0 40 JGAB C[C@]1(CSc2ccccc2C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)NC(=O)NC1=O 12991335 QACYWSCURXGGMM-JOCHJYFZSA-N 475.954 3.122 0 40 JGAB CCn1c(CCC(=O)Nc2ccc(F)c(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13042425 HGYTYCDPFIKLGR-UHFFFAOYSA-N 494.976 3.441 0 40 JGAB CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)C(C)C 13294976 BOLAAVGLTIMMAV-OAQYLSRUSA-N 459.568 3.018 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 13497495 LJWQEQSRODLKGH-XMMPIXPASA-N 461.497 3.425 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13506356 CNLDLTUQPHEKFQ-NRFANRHFSA-N 478.014 3.406 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508868 QKCWJBAQVYVBPJ-RUZDIDTESA-N 475.524 3.416 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1C 13669009 FAEDFFKXILECBR-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB COc1ccc(-c2c(C)c3ccc4c(c3oc2=O)CN([C@H]2CCS(=O)(=O)C2)CO4)cc1OC 13689632 RBKXZEPZVIRDPQ-INIZCTEOSA-N 471.531 3.125 0 40 JGAB biogenic Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(=O)Nc4ccc(C)cc42)N2CCC[C@H]32)c(Br)c1 16000470 IUUJFQRVSJGNKF-FIXDAVPBSA-N 480.362 3.497 0 40 JGAB COc1cc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)c(OC)cc1Cl 16188054 YWOJEGSFHOUDMO-UHFFFAOYSA-N 463.339 3.278 0 40 JGAB COc1ccc(N(CC(=O)NC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 16681174 CRIFUEUBDVDMEG-UHFFFAOYSA-N 471.510 3.056 0 40 JGAB CC(=O)N1C[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)Oc2ccccc21 18079197 LZFANTCYJBZKNA-GOSISDBHSA-N 468.863 3.217 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1OC 19856457 JOLLZVQDCQIRBW-UHFFFAOYSA-N 461.309 3.010 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20019369 IHDBWTFJAFEICF-GOSISDBHSA-N 484.574 3.439 0 40 JGAB Cc1cc(COC(=O)CNS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)no1 20075012 DNXHKGUEMNUCMX-UHFFFAOYSA-N 458.117 3.074 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccc(F)cc1 20308400 RNULOFOMROEYAY-QFIPXVFZSA-N 452.482 3.208 0 40 JGAB COc1ccc([C@@H](NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c2nccn2C)cc1 22471171 XPIQDIPYONJHNV-JOCHJYFZSA-N 490.589 3.412 0 40 JGAB CCOC(=O)Cc1csc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)n1 22511561 PTGQRCKUPBQUMT-ZDUSSCGKSA-N 471.626 3.055 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCN(Cc2ccncc2)CC1 23800951 GHGVGWLEINDBOB-UHFFFAOYSA-N 497.448 3.134 0 40 JGAB O=C(CN1CCCSc2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 24842202 MWCDTMLNFNXQED-WOJGMQOQSA-N 457.621 3.134 0 40 JGAB O=C(C[C@@H](Sc1nc(-c2ccc(F)cc2)n[nH]1)c1ccc(F)cc1)NCCN1CCOCC1 25143009 NKQVFIVYDKWSBY-HXUWFJFHSA-N 473.549 3.422 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(NC(C)=O)c2)c(Cl)c1 28208274 GHKFRONBXINEGC-UHFFFAOYSA-N 453.948 3.346 0 40 JGAB O=C(c1cccs1)N1CCC[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1 32755513 DSADOGQQJNFUAN-HNNXBMFYSA-N 452.502 3.363 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)Nc3ccc(C)cc3Cl)nc2c1 32947195 HRKGGXPTLDGUGS-CYBMUJFWSA-N 475.954 3.257 0 40 JGAB Cc1ccc(OCC(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)c(C)c1 35429450 JRRKPNLDMQXBKL-UHFFFAOYSA-N 457.537 3.374 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N[C@H](c1ccccc1)c1ccco1 36446992 PAXLIVKCSLRCLV-OAQYLSRUSA-N 480.011 3.207 0 40 JGAB CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1cccc(Cl)c1C 38187396 CUSJRMSZSOPCQS-KRWDZBQOSA-N 455.902 3.241 0 40 JGAB COc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccn23)cc1OC 46047784 QUDBDJXMMVKATO-UHFFFAOYSA-N 458.446 3.151 0 40 JGAB Cc1ccc(-c2noc(-c3cccn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c3=O)n2)cc1 57511285 AGOYHOHPJILEBN-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4cc(C)ccc4C)CC3)=C2C(=O)OC)ccc1O 67285709 XVOYVBIGBYAANZ-RUZDIDTESA-N 494.592 3.011 0 40 JGAB COc1ccc([C@H](C)NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1OC 67321156 QUQCJFBOOXEVBR-HNNXBMFYSA-N 485.968 3.302 0 40 JGAB CC(=O)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100281585 WUZSCEDHOLDQTQ-DPPJIKRNSA-N 455.510 3.459 0 40 JGAB O=C(Nc1ccc(Cn2cncn2)cc1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101510769 AEDROXMKRJPXRI-PUZFROQSSA-N 453.568 3.050 0 40 JGAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCCNc1ccnc2cc(Cl)ccc12 222771477 WEULDSZHOOEENI-UHFFFAOYSA-N 491.013 3.490 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 223488929 WVWPXMZRKQFDOP-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 223504977 YHJAWNAUVMLWGB-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 224053443 NXHMZVJQYLNCIS-QFIPXVFZSA-N 493.629 3.478 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1 224200859 MMMLINMKIMPMOJ-UHFFFAOYSA-N 481.600 3.221 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224259258 AMDVWWKNCOSYBE-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 224656227 VPYFZWBCAAFRKY-IBGZPJMESA-N 477.602 3.150 0 40 JGAB CCOc1cccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224678464 PKFOFIPQBQJZLV-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccccc2C(F)(F)F)S(C)(=O)=O)c1 224782372 XFFRPVNAEFJEFD-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224795867 JJYYBMRPWMMBDB-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245230377 QETOSKFACAUVHS-WGUDDOKHSA-N 471.573 3.408 0 40 JGAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)NS(=O)(=O)c2cccc(Br)c2)CC1 257253602 JZOALIXCXUVQRW-UHFFFAOYSA-N 497.386 3.265 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 260893034 GGBUWYWRHGGVBE-HOTGVXAUSA-N 499.416 3.491 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1 408598085 ZOKSGDYFGYQOGN-RMKNXTFCSA-N 497.661 3.262 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639728 YIYZSBBBRNNZIF-QFBILLFUSA-N 453.491 3.430 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408657969 KIDHXRLRDPRQDC-MASOJFRBSA-N 483.746 3.004 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408661267 FLROAZURLSCZMN-UHFFFAOYSA-N 484.505 3.329 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408668084 QVBPBLJYXDHPTO-YSWUJHBYSA-N 474.513 3.189 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408669970 WPHRHKCITVIRHC-MSQQIKOBSA-N 474.557 3.373 0 40 JGAB O=C(Cc1ccc(Cl)cc1)Oc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408670388 SDVNBYYOQQKNPT-HQCXWKIMSA-N 468.889 3.412 0 40 JGAB CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O 409197416 DZUUVCACZRFWMW-GZTJUZNOSA-N 459.296 3.484 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 643556595 MALCWPVSQHFJIQ-MHZLTWQESA-N 450.579 3.481 0 40 JGAB Cc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1 643559158 OIQLMCIWIITTJB-QGZVFWFLSA-N 457.958 3.198 0 40 JGAB Cc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cc1N1CCCCC1 643564107 JGJFYDMOIXZOMV-QFIPXVFZSA-N 498.668 3.029 0 40 JGAB CN(CCCCCO)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1Cc1cccc(C(F)(F)F)n1 1618218409 DIFUCDKPEBVILQ-UHFFFAOYSA-N 497.543 3.410 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(SC)c3)n2C)cc1 633975 ZHPHUGVYEXXRLA-UHFFFAOYSA-N 471.608 3.135 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(C)c4)CC3)cc21 1440193 PYRGAQAVLCGCTA-UHFFFAOYSA-N 496.564 3.004 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2314124 YEOGNTRCDZYZBO-RBSFLKMASA-N 468.941 3.216 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(F)cc1 2692228 UJKBJXKFOABYDA-UHFFFAOYSA-N 498.463 3.480 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1OC 3286528 YOVYSXPMZOQTQY-UHFFFAOYSA-N 490.512 3.467 0 40 JGAB CCCCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1 3304087 ITETXOZBLAIVED-UHFFFAOYSA-N 491.017 3.133 0 40 JGAB O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237443 PXKJVMVWEXYKBG-GOEBONIOSA-N 456.424 3.463 0 40 JGAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCN1C(=O)c3ccccc3C1=O)n2CC 6153627 BWMKBABKFBRCGP-UHFFFAOYSA-N 472.592 3.433 0 40 JGAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 6467669 WWBPPUWBGWVORT-UHFFFAOYSA-N 486.550 3.475 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1ccco1 8620509 AWBJONIZUQHZSI-UHFFFAOYSA-N 475.596 3.463 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)CCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 8649971 DNGJEWXSBAKBSY-GOSISDBHSA-N 499.589 3.000 0 40 JGAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810104 JQXFEYQQZQDBHC-UHFFFAOYSA-N 483.930 3.180 0 40 JGAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9095660 ZRVASFNJMNDWFJ-NRFANRHFSA-N 469.607 3.085 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4C)C3)s2)cc1 9198887 ABLIJWLJYRTWQF-MRXNPFEDSA-N 470.576 3.088 0 40 JGAB C[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9227494 SOMYYXBVJFFYSO-KRWDZBQOSA-N 494.573 3.463 0 40 JGAB CN(CCOc1ccc(Br)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9457096 WMEKDVMVBUYMBF-UHFFFAOYSA-N 467.385 3.385 0 40 JGAB COc1cc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)ccc1OCc1ccc(Cl)cc1 9509680 WPDLOFLXXLUSSN-UHFFFAOYSA-N 453.882 3.378 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1 9600009 PAUPSGIODSZQTH-QHHAFSJGSA-N 498.542 3.421 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(c3ccccc3Br)S(C)(=O)=O)CC2)c1C 9625972 JBFQBLBSIKTYIY-UHFFFAOYSA-N 480.428 3.181 0 40 JGAB CC(C)OCCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9632379 WCJWPHPIVBGIRO-UHFFFAOYSA-N 480.030 3.396 0 40 JGAB COc1cc(C(=O)OCC(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 9884127 PADMRICBNHTWAO-UHFFFAOYSA-N 466.465 3.325 0 40 JGAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10109550 STVWUZHUFJOTLI-UHFFFAOYSA-N 461.497 3.159 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)c(OC)c1 10540380 PTGQQKJGKYLMIA-UHFFFAOYSA-N 489.638 3.137 0 40 JGAB CC(C)C[C@H](C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 11678107 QIKOYFZJTMBLSG-QTKAYYCXSA-N 452.551 3.262 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1 11758678 CHWBXRHYFGIQIK-UHFFFAOYSA-N 464.507 3.127 0 40 JGAB COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21 12322008 YJHNFGIILCLMIM-IBGZPJMESA-N 487.560 3.302 0 40 JGAB Cc1ccc(NC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)cc1S(=O)(=O)N1CCCCCC1 12507787 TTWMQPCXFHHFBY-HXUWFJFHSA-N 488.532 3.072 0 40 JGAB COc1ccc(NC(=O)c2cncn2-c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 12547325 OBTMJWJQBWAMRG-UHFFFAOYSA-N 458.515 3.447 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)cc2)CC1 12548148 JWFTXNZZDHCRRG-UHFFFAOYSA-N 466.563 3.324 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 12578170 ORWVYCZMKJULQW-NRFANRHFSA-N 474.533 3.392 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)[C@H]2c2cccs2)c(=O)[nH]c1=O 13109554 VCYSDHXKZCWPRQ-FXAWDEMLSA-N 495.605 3.046 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502447 JVIZPNCBRREJAL-DEOSSOPVSA-N 458.522 3.248 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CCOc3ccc(C)cc3)CC2)cc1 14252027 WXNLWRUNASNFTF-UHFFFAOYSA-N 458.580 3.136 0 40 JGAB O=C(CNC(=O)c1cccc(F)c1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 17057908 RLKOPKCVJXGWRW-BOPFTXTBSA-N 461.902 3.062 0 40 JGAB O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=Cc3ccc(Cl)cc3N1[C@@H]2C(=O)c1ccc(Br)cc1 18098278 YJLVBNBWVLEIJE-DDBAPUKQSA-N 457.711 3.458 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 18206091 YIWIUSLZXQHTIR-UHFFFAOYSA-N 475.586 3.025 0 40 JGAB O=C1N=C(O)C2(C(=O)N1)[C@@H](c1ccc(OC(F)F)cc1)NC(=O)N[C@@H]2c1ccc(OC(F)F)cc1 20133143 DRKZDYYBLGCJIR-ZIAGYGMSSA-N 496.373 3.177 0 40 JGAB CC(C)c1nn2c(=O)cc(CSc3nnc(NC(=O)c4ccc5c(c4)OCO5)s3)nc2s1 20583335 PIXMDFHAAVIJPW-UHFFFAOYSA-N 488.576 3.399 0 40 JGAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1CN1CCOCC1 21935102 GLMZXWMRWGUDMQ-AEYMSQMJSA-N 467.654 3.492 0 40 JGAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 22523524 UWUSNBBLAJOKNJ-LJQANCHMSA-N 462.568 3.129 0 40 JGAB COc1ccc(OCC(=O)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1 22562767 INHMCTKNSGZCGN-UHFFFAOYSA-N 456.539 3.308 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 22921785 CNLMYJAVKBACAF-UHFFFAOYSA-N 456.974 3.311 0 40 JGAB CCN(CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)Cc1ccccc1 23196752 OGBYVOYXOOEBBW-DEOSSOPVSA-N 471.667 3.465 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 24578333 DMGUCQZOBFLYJR-GOSISDBHSA-N 472.950 3.388 0 40 JGAB CS(=O)(=O)Nc1cc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)ccc1F 25670906 GYQVRURTEABUSJ-UHFFFAOYSA-N 455.924 3.162 0 40 JGAB C[C@@H](NC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O)c1cccc2ccccc12 26130894 WMEKFUWZYWNOCJ-CYBMUJFWSA-N 456.424 3.145 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(OC)c(F)c1)n2CCC 27852424 JRFCVSWNVHCFEA-CSKARUKUSA-N 458.490 3.001 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 30914371 HOFVXZIBLUEZQN-AWEZNQCLSA-N 484.906 3.367 0 40 JGAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC1CCN(Cc2ccccc2)CC1 33026943 LIODOODIYKCUMJ-QFIPXVFZSA-N 455.624 3.328 0 40 JGAB CC(=O)c1cccc(OCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 35388286 LRRQMFSJTKYBEW-UHFFFAOYSA-N 463.456 3.070 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)cc1Cl 38755926 CQRFWPJCJFDDQT-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccccc2F)Oc2ccc(Cl)cc21 38771525 XWWYWSAYPAEGMI-GOSISDBHSA-N 458.964 3.056 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCN3CCc4ccccc4C3)cc2)s1 54360558 ZQMRQSSEFBEOTL-UHFFFAOYSA-N 471.608 3.288 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415580 KRBWRNJUTHTNNQ-QFIPXVFZSA-N 472.948 3.391 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)N1CCCc2ccccc21 67219227 NYBABDPXJROZGK-UHFFFAOYSA-N 470.464 3.332 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 71835120 RFRKYPQMTIBMQJ-ROUUACIJSA-N 466.925 3.011 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1 100431901 VPXKMPZXTNBIBY-JLWWNEAZSA-N 499.677 3.400 0 40 JGAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Cl)cc3C=C[C@H]21 103459465 YNZGIKOANAYCRQ-YUMYIRISSA-N 450.922 3.445 0 40 JGAB 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COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224689788 HLMHTFLFCBMOMQ-FQEVSTJZSA-N 473.639 3.460 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225081974 VPLYMVMIMLFULM-NRFANRHFSA-N 480.030 3.440 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-n1cnnc1 225524523 JMWKUOOVBJLGGC-DNQXCXABSA-N 486.605 3.404 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)cc1 225840933 IUXYSCLXJXSBMX-UHFFFAOYSA-N 478.958 3.261 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(I)cc1 226095659 SFGGCDUZYMLLGD-UHFFFAOYSA-N 484.359 3.048 0 40 JGAB CC1(C)CC2(CCN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)CN1S(C)(=O)=O 257246624 IUZCTHKHCNXWOC-UHFFFAOYSA-N 472.611 3.339 0 40 JGAB Cc1ncsc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257266421 MCYSRDUTNICSBR-HSZRJFAPSA-N 461.559 3.141 0 40 JGAB Ic1cccc(N2CCN(c3cccc(I)n3)CC2)n1 258329678 BADNRTNKSYKZKE-UHFFFAOYSA-N 492.102 3.012 0 40 JGAB O=C1c2ccccc2C(=O)N1CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 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0 40 JGAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12766292 BZWJMAXTRIHNPG-UHFFFAOYSA-N 488.495 3.345 0 40 JGAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)NC(=O)c3ccc[nH]3)[C@H]2c2cccs2)cc1 12817719 FUMXITAEEGETMI-JTSKRJEESA-N 465.531 3.369 0 40 JGAB CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 12846749 IYPMUWQLADPJCN-NRFANRHFSA-N 450.004 3.266 0 40 JGAB C[C@@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2N1S(C)(=O)=O 13006711 UGMNRYILPFFVLV-CYBMUJFWSA-N 485.484 3.007 0 40 JGAB COC(=O)Cn1c(=O)c(-c2csc(Nc3ccc(Cl)cc3)n2)c(N)n(Cc2ccccc2)c1=O 13016524 KEOVRGDPRWRTEO-UHFFFAOYSA-N 497.964 3.334 0 40 JGAB Cc1cc(C)cc(COC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c1 13039726 MZSBRWHGGBCHSM-UHFFFAOYSA-N 474.561 3.424 0 40 JGAB COCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12 13131131 LAJHOLKSRIGSNJ-UHFFFAOYSA-N 465.535 3.210 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502839 CWDOQXQWPLAJTN-JOCHJYFZSA-N 487.553 3.215 0 40 JGAB CC(C)n1nccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 15088565 KAKRYXFRAPTIJI-HDICACEKSA-N 456.543 3.428 0 40 JGAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 15642967 OOKWCQYCVFNYSW-SFHVURJKSA-N 491.585 3.243 0 40 JGAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1 16751381 BSOGFHKVYJMUMY-VMPITWQZSA-N 467.985 3.443 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(c2cccc(-n3cnnn3)c2)S(=O)(=O)c2cc(C)ccc2C)c1 17043993 NYJGECWTUDDONC-UHFFFAOYSA-N 497.602 3.480 0 40 JGAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)O[C@@H](C(=O)N1CCOCC1)c1ccccc1 17748517 YMNKVWJZNFPHPM-OAQYLSRUSA-N 465.531 3.081 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)c1 20008204 ORDRQNKFVXIJOK-QFIPXVFZSA-N 455.511 3.312 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20214222 AJXZMCFTDMUCHX-QFIPXVFZSA-N 461.006 3.461 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1)Nc1cccc(F)c1 20355893 RRKAMVPOGTWMDN-UHFFFAOYSA-N 498.355 3.235 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1cccc(Br)c1 20675006 PFGGTRDLMFLXFL-OALUTQOASA-N 456.340 3.214 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCC(O)CC2)cc1 21171485 ZENMNPPXIILKSU-UHFFFAOYSA-N 478.617 3.078 0 40 JGAB CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 22460554 QJIXOHXOWYUVPK-GOSISDBHSA-N 477.030 3.131 0 40 JGAB O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)NCCc1ccccc1 23139843 MWIKFZANLJXCGV-UHFFFAOYSA-N 457.600 3.455 0 40 JGAB Cc1ccc(C)c(N2N=C(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)CCC2=O)c1 23560374 WOCLOSCXMIVTCY-QHCPKHFHSA-N 452.530 3.115 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1 25386548 MJVNFJVVENSVRJ-UHFFFAOYSA-N 486.565 3.359 0 40 JGAB CCc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)N(C)C)cc1 27597367 UZIMGSYRAZXUNL-ZJSXRUAMSA-N 473.639 3.077 0 40 JGAB O=C(NCCNC(=O)c1cc(Cl)cc(Cl)c1I)c1ccco1 31089770 IOVXVDXAFJEOGH-UHFFFAOYSA-N 453.063 3.351 0 40 JGAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 32622115 AXQKHDILJADSMS-QFIPXVFZSA-N 484.936 3.428 0 40 JGAB CC(C)N(C(C)C)S(=O)(=O)c1ccc(NNS(=O)(=O)c2cccc(C(F)(F)F)c2)nc1 33048508 LJIICFRGFVVJKV-UHFFFAOYSA-N 480.534 3.213 0 40 JGAB NC(=O)C1(CCc2ccc(Br)cc2)CCN(S(=O)(=O)c2ccccc2)CC1 34936185 NTTZNFKNZKBORA-UHFFFAOYSA-N 451.386 3.338 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NCc1ccccc1 57504436 BTEKEGNAKXWMCQ-UHFFFAOYSA-N 460.881 3.183 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)C2=O 62733089 IJJHGQUBOSCSLP-PIKZIKFNSA-N 489.620 3.448 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)nc2N)cc1 67336338 LGHFKFGYJJKLRJ-UHFFFAOYSA-N 473.986 3.189 0 40 JGAB COC(=O)CNC(=O)CSC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1cc(C)cc(C)c1 89585300 UBOOTLGJAKLUQK-UDWIEESQSA-N 467.547 3.078 0 40 JGAB COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)c(C)c1 97943536 VFCZPOZJMGHLPS-QFIPXVFZSA-N 495.967 3.118 0 40 JGAB CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 100778250 YROHGOFLPLIONP-IYWMVGAKSA-N 483.650 3.464 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]43)n2)cc1OC 101261167 UYFGJGYCRJJIFQ-SFTDATJTSA-N 476.493 3.200 0 40 JGAB CC(C)C[C@H](C(=O)NCc1ccc(-n2cnc3ccccc32)nc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102377345 IPHIOXOBRIRQIG-SXWKCWPCSA-N 471.561 3.403 0 40 JGAB C[C@@H]1CN([C@H](CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2c(F)cccc2Cl)CCO1 106074670 MKJJFCWHOKJCTK-IIBYNOLFSA-N 496.004 3.346 0 40 JGAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1 223680728 XUZPHRKLIHHSBK-UHFFFAOYSA-N 456.568 3.313 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccccc2OC)cc1 223822079 JXGFNNIFAPBWNU-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224369849 MWBFXWONEPEOCD-OAQYLSRUSA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224642922 HBIJDNIIOOENRV-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224687438 QDKKTTWBYZUOIQ-QGZVFWFLSA-N 493.576 3.207 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)s2)cc1 225249104 NUFRFVQXZOGUPS-LLVKDONJSA-N 468.507 3.285 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225690994 YZSGPCFQGNWJCQ-FQEVSTJZSA-N 491.629 3.416 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 225815633 QECATCBFWYXJES-FQEVSTJZSA-N 476.595 3.305 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 408620940 KMJKWDBNGUCOHO-KRWDZBQOSA-N 499.555 3.428 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1 408623291 PXMFOLWTSUTDND-UHFFFAOYSA-N 456.395 3.104 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408640909 KIZOITPKWOKKAJ-WTNAPCKOSA-N 474.513 3.418 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC 409024872 YOPOIRHSEIJHPA-IMEWXKHHSA-N 498.988 3.469 0 40 JGAB COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 409073191 PNTSHBSDGQCWJO-FRKPEAEDSA-N 493.285 3.242 0 40 JGAB C[C@H]1CC[C@H](C(=O)OC(C)(C)C)CN1C(=O)CCc1ccc(N2CCCS2(=O)=O)cc1 1130074115 FWRSCHJCEKMCHG-HKUYNNGSSA-N 450.601 3.128 0 40 JGAB CC(C)NC(=O)CN1Cc2ccccc2CC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)C1=O 1565552265 NCYVGMWHKKJYJI-UHFFFAOYSA-N 475.515 3.192 0 40 JGAB O=C(NC[C@@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1)c1nnsc1C1CC1 1614928491 FCXTUIBAJYEXLY-AWEZNQCLSA-N 482.532 3.420 0 40 JGAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cccn3)Cc3ccccc31)N2Cc1ccccn1 2037940853 UHIFLKSWAZFRLE-FTJBHMTQSA-N 486.620 3.487 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1OC 896579 NAOVWOMKNXVGFP-UHFFFAOYSA-N 479.562 3.450 0 40 JGAB Cc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 1335321 LLKJDELUXGZJCC-SFHVURJKSA-N 476.982 3.405 0 40 JGAB COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCCC4)cc1 1465397 ITMVYPGJPPAUMH-UHFFFAOYSA-N 471.604 3.286 0 40 JGAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccccc2)cc1OC 3242813 FTVPICHXCXSSGW-UHFFFAOYSA-N 454.504 3.491 0 40 JGAB CN(C(=O)Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)C1CCCCC1 4111474 SNUJPTKNCSKFBW-UHFFFAOYSA-N 482.625 3.183 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 8708029 OLFBVOMXQQUKHP-UHFFFAOYSA-N 494.577 3.075 0 40 JGAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCCCn1c(=O)[nH]c2ccccc21 8848428 BCGOKEJHLDAQMW-UHFFFAOYSA-N 452.536 3.073 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3cccc4ccccc34)C1=O)OCO2 8900472 WLXWESPGXJVCJT-VWLOTQADSA-N 459.458 3.177 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccc(Cl)c(Cl)c1 9155771 TYHYOLLBJYKQLH-UHFFFAOYSA-N 458.367 3.373 0 40 JGAB O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1 9253194 AMACLEMARFBPGY-NRFANRHFSA-N 459.539 3.394 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)O[C@@H](C)C2 9414387 DSSZSRLWMRKCRO-KRWDZBQOSA-N 464.566 3.005 0 40 JGAB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@]12C(=O)N(C)c1ccccc12 9431963 BATCIDXTNWGQFT-VWLOTQADSA-N 450.466 3.423 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)[C@H]2c2ccccc2)cc1 9464715 UYONGTKTKABBLB-KYPHJKQUSA-N 491.588 3.029 0 40 JGAB CCn1c(S[C@@H](C)C(=O)N2CCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9466664 WMQUMFZMXXVFGR-INIZCTEOSA-N 450.630 3.334 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Br)o1 9509840 ICWFFDWXSZCZDM-RSPDNQDQSA-N 485.356 3.184 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1 9599458 ZRCTUHPRXNXPRR-QGZVFWFLSA-N 468.044 3.459 0 40 JGAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1 9778242 OXJDVKHOPGGKND-CZUORRHYSA-N 457.581 3.404 0 40 JGAB CC1CCN(c2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2)CC1 9875019 MQSQBXGQOGLNEX-UHFFFAOYSA-N 465.583 3.430 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C)c3)CC2)ccc1Cl 9968770 FRMVUMOXELYCRZ-UHFFFAOYSA-N 463.408 3.305 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccccc1OCC 9969266 PTMLDRRTJLULOF-HXUWFJFHSA-N 478.954 3.384 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)cc1 10042854 SYRKMZMPSAAISJ-UHFFFAOYSA-N 491.617 3.273 0 40 JGAB CC(C)c1ccc(CN(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C2CC2)cc1 10226505 IDPFQFPBYJDEEY-UHFFFAOYSA-N 461.653 3.369 0 40 JGAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(CS(N)(=O)=O)cc1 10706402 IRSLNAGJSYLAAO-IBGZPJMESA-N 486.421 3.243 0 40 JGAB Cc1ccc(-c2noc(COC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)n2)cc1 11053389 QJOMPFDTHBNLOR-UHFFFAOYSA-N 487.442 3.461 0 40 JGAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F 12528951 FPPOIHRIEBVYHP-KRWDZBQOSA-N 482.505 3.087 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1C 12610398 HVTNXVCGUJLHBF-UHFFFAOYSA-N 473.542 3.342 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 12703713 IOSDEIRPARWUJL-HSZRJFAPSA-N 490.520 3.373 0 40 JGAB Cc1nn([C@H](C)C(=O)N2c3ccccc3C[C@H]2C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12788562 LPNUMNSBPJPCHR-CRAIPNDOSA-N 456.568 3.452 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(C(F)(F)F)cc1 12862761 KBXHEMMFQNZOIG-UHFFFAOYSA-N 483.468 3.427 0 40 JGAB C[C@]12C(=O)N(c3ccccc3C(=O)NC[C@@H]3CCCO3)C(=O)N1CCc1c2[nH]c2ccccc12 12863096 ZOTWHTSKMBKRHU-QMTYFTJSSA-N 458.518 3.317 0 40 JGAB biogenic COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13028557 JQAWLPAECAFQSJ-VWLOTQADSA-N 479.581 3.105 0 40 JGAB C[C@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)NCc1ccc2c(c1)OCO2 13038903 YCQPFNFFUAUXJX-INIZCTEOSA-N 496.541 3.279 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 13114843 HZGZZFSWQOVUHE-PUAOIOHZSA-N 476.558 3.232 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1 13117554 BMUFFKXCAFNSBO-UHFFFAOYSA-N 485.650 3.402 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13508252 VRPTZYVXKOEQKL-XMMPIXPASA-N 479.487 3.247 0 40 JGAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13508488 DGUZIOXTRLSCLM-JOCHJYFZSA-N 467.913 3.215 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572455 RCBLYDWAZKXSQE-OIISXLGYSA-N 470.620 3.271 0 40 JGAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(CC(=O)N2CCCCC2)CC1 14014803 VIGMNFOACWYZPB-UHFFFAOYSA-N 487.604 3.318 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(CCNS(C)(=O)=O)cc3)n2)cc1 14137064 UZGYPHROXRAQNE-UHFFFAOYSA-N 458.565 3.113 0 40 JGAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1 14164993 APFHEEOYZKVENW-UHFFFAOYSA-N 464.543 3.351 0 40 JGAB CCCCN1C(=O)C(=O)N(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)C1=O 14231854 KYGKDBXEMXVUQC-QFIPXVFZSA-N 451.523 3.200 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)Sc2nc(CN3CCOCC3)nc3ccccc23)cc1 14245037 APIHABLTGQBJLJ-KRWDZBQOSA-N 452.580 3.268 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccc(Cl)cc4C3)cc2)C[C@@H](C)O1 15853944 VQKUZPFHEGYATK-UXLLHSPISA-N 464.971 3.328 0 40 JGAB CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)nn1 15880828 FRQUNEAODQPCKV-UHFFFAOYSA-N 457.508 3.215 0 40 JGAB Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16000675 WKYRGINHWHAMES-DDOIHHOZSA-N 455.436 3.445 0 40 JGAB COc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 16437987 VLJGSPOIGFXMFC-GZTJUZNOSA-N 471.491 3.209 0 40 JGAB O=S(=O)(c1cccc(Cl)c1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 18210434 MROVGLNOKOFSII-UHFFFAOYSA-N 484.969 3.197 0 40 JGAB O=C(NC(NCCN1CCOCC1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl 19939090 RLQGSMCVVNAEEH-UHFFFAOYSA-N 468.225 3.466 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(OC)c(OC)c2)cc1 20011180 DQNYOUCSRFPWMT-UHFFFAOYSA-N 498.601 3.262 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1cc(C(F)(F)F)ccc1Cl 20182753 IDCSWVOQDAOJGU-JKSUJKDBSA-N 469.782 3.430 0 40 JGAB CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1 22748017 SMTCYFOTJAQCFE-IMEWXKHHSA-N 489.626 3.460 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c2)cs1 23957102 NULRTKXGBQEJTB-HSZRJFAPSA-N 464.503 3.253 0 40 JGAB O=C(NCCCN1CCOCC1)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1 25180031 GDMYNLPOIKVOKW-OBGWFSINSA-N 478.412 3.120 0 40 JGAB Cc1ccc2oc(C(=O)O[C@H](CN3CCOCC3)CN3C(=O)c4ccccc4C3=O)c(C)c2c1 28293224 AXIPQEFBSOWLMC-GOSISDBHSA-N 462.502 3.203 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N(C)C)cc1OC 28580921 KHVVDWHQAVYUOA-GOSISDBHSA-N 453.495 3.163 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCCC3)C2)cc1 30556872 MGGBCOOYMLEBED-QFIPXVFZSA-N 471.623 3.008 0 40 JGAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OCC 30861570 PLCIMZUHPBDUIT-UHFFFAOYSA-N 478.586 3.481 0 40 JGAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)CN1C(=O)C(=O)N(C)C1=O 32667718 IUOUCVQCMYSQAI-UHFFFAOYSA-N 484.317 3.258 0 40 JGAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCN(c2ccccn2)CC1 33028301 VJCJLALRAMNOSD-UHFFFAOYSA-N 456.955 3.498 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)NC[C@H](c3cccs3)N3CCCC3)CC2=O)cc1OC 36063153 LNWUZIYTNWMTET-WOJBJXKFSA-N 471.623 3.110 0 40 JGAB Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)C(C)C)ccc23)CC1 36360219 UUVTXUPUADWDNT-QFIPXVFZSA-N 453.543 3.311 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1Cl 44900438 YYDKRZMVNWLZNB-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478365 UAUXKUQVTOQGBN-QFIPXVFZSA-N 454.958 3.333 0 40 JGAB C[C@@H](CCc1ccc(Br)cc1)NC(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1 58202303 JDECCCFEUPEGJV-UONOGXRCSA-N 454.390 3.478 0 40 JGAB CCOc1ccc(NC(=O)c2cnc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc2N)cc1 71772235 OZEGZMPAFRIRAL-UHFFFAOYSA-N 460.538 3.239 0 40 JGAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 101086236 ILQAEHWRLRLTEX-RTBURBONSA-N 493.321 3.481 0 40 JGAB CCOC(=O)[C@@H](CC(C)C)N(C)S(=O)(=O)c1ccc(CNc2ccncc2[N+](=O)[O-])cc1 104744430 WJBFJWXFKHZXNJ-LJQANCHMSA-N 464.544 3.200 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222826386 ZEGVXKAXFUKYSR-UHFFFAOYSA-N 461.584 3.410 0 40 JGAB COc1ccc(N(CCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 223286873 OXNOCHJATLYMMH-UHFFFAOYSA-N 466.003 3.244 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(F)cccc2Cl)cc1 223430449 KNFIWJYGXMNZQX-UHFFFAOYSA-N 460.980 3.158 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223857083 TVUNLYSRXWNLMO-YHYVQYDKSA-N 486.012 3.457 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1NC(=O)C(C)C 223893831 BOSGAUKTWHPDCD-AWEZNQCLSA-N 470.638 3.446 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224655235 BMSKJNVDXAHURI-FQEVSTJZSA-N 471.623 3.319 0 40 JGAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1 225585862 YXPGMAKNVMLYJZ-MRXNPFEDSA-N 462.568 3.378 0 40 JGAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1 225585890 YXPGMAKNVMLYJZ-INIZCTEOSA-N 462.568 3.378 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 225669415 ANSZUSYNUXOVAH-UHFFFAOYSA-N 492.985 3.240 0 40 JGAB COc1cc(CNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)ccc1OC(C)C 225823769 BMNMXQHAVIQTRV-UHFFFAOYSA-N 452.548 3.484 0 40 JGAB CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 225867744 LXIPSDBLXQNMJR-QGZVFWFLSA-N 476.605 3.472 0 40 JGAB O=C(NCCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1)c1cncc(O)c1 257215126 COUWXQPOZKRGTK-FQEVSTJZSA-N 451.914 3.381 0 40 JGAB COc1ccc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1 257260824 LENRRJSFSUMBJL-SANMLTNESA-N 470.541 3.385 0 40 JGAB O=C(NCC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)c1cncc(O)c1 257329910 XLZIQGVIBQHKES-MRXNPFEDSA-N 454.914 3.155 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408611143 SCPIOUQZOMAXJS-UHFFFAOYSA-N 488.393 3.164 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408671643 ZRAWMLBRSDFTEH-ATZDWAIDSA-N 450.491 3.416 0 40 JGAB O=C([C@H]1CN(Cc2ncc(C(F)(F)F)[nH]2)CC12CCOCC2)N1CCCC(F)(F)CC1 585101932 KCGAPSVGUNXKNY-CQSZACIVSA-N 450.452 3.305 0 40 JGAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCn4cc(C)cn4)c3)C2)cc1 585279939 IBKFUPIFYHAQFG-AREMUKBSSA-N 451.567 3.221 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccn(C)n3)CCO2)C1=O 643555965 HALZNLLHYMCVJU-SANMLTNESA-N 468.598 3.065 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCC1)CC2=O)NCCN1CCCC1 958317794 OAUXIUBBMWXUOE-ZEQRLZLVSA-N 494.680 3.057 0 40 JGAB CCn1c(O)nc2cc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3c3ccccc3)ccc2c1=O 1645615996 JQRDHWRUUFMWQE-PZJWPPBQSA-N 478.549 3.255 0 40 JGAB COC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1405993 QANRHDQKBGTNTM-OAHLLOKOSA-N 470.576 3.457 0 40 JGAB O=C(O)c1ccccc1C(=O)NCCc1c(C(=O)O)[nH]c2ccc(I)cc12 2206729 UYTDAGIWPCYKAK-UHFFFAOYSA-N 478.242 3.141 0 40 JGAB O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 5664900 HUHVPBKTTFVAQF-YGWSKSRPSA-N 462.454 3.012 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)C[S@](=O)C3)cc1 6184121 MPHBBKGLDZBRTP-YTTGMZPUSA-N 486.619 3.226 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 8744682 CPDVHWXBXSMECJ-FQEVSTJZSA-N 482.587 3.117 0 40 JGAB O=C1N[C@H]2CCCC[C@@H]2N(C(=O)Nc2ccccc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 8974894 ZPUUSPIZIKIGNT-HJOGWXRNSA-N 475.593 3.069 0 40 JGAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCCC2)c1 9096844 FUAJNXBRUJYVBD-UHFFFAOYSA-N 470.591 3.109 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC(=O)Nc2cccc(C)c2C)Cc2ccco2)cc1 9167959 BGZWSMWNWCXHBF-UHFFFAOYSA-N 469.563 3.151 0 40 JGAB CCCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9202605 ZCRWXKYOUNTBAV-QHCPKHFHSA-N 485.588 3.402 0 40 JGAB O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9335138 OGRAPDDMLLTERQ-UHFFFAOYSA-N 471.329 3.012 0 40 JGAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccco2)cc1Cl 9405221 XMEZCOJDLBOPJZ-UHFFFAOYSA-N 457.899 3.221 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c1 9494744 MYBPHZYDKATOJB-UHFFFAOYSA-N 453.520 3.207 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3ncnc4c3cnn4-c3ccccc3)ccc21 9498399 PHHKLRLMEFRRPF-UHFFFAOYSA-N 465.560 3.113 0 40 JGAB COc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1OC 9569070 LZAXKCLLNWHEOT-UHFFFAOYSA-N 485.953 3.426 0 40 JGAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)CN(C)C2=O)cc1 9665900 JIFMQLZOZNMTKG-QHCPKHFHSA-N 456.502 3.420 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(Cl)cc1 9761672 KULSPAZGLLREFY-UHFFFAOYSA-N 469.302 3.484 0 40 JGAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1 9778229 OXJDVKHOPGGKND-BBRMVZONSA-N 457.581 3.404 0 40 JGAB Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 9860677 SAMLBJKVLZFXED-PKTZIBPZSA-N 498.674 3.070 0 40 JGAB Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(C[C@H]4COc5ccccc5O4)c3C)nc2n1 9884717 GIXZOXYBAJGMNH-SFHVURJKSA-N 475.505 3.039 0 40 JGAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 11380079 MZXFIDJLGWVRJR-KOSHJBKYSA-N 460.515 3.412 0 40 JGAB O=C1C[C@@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccc(Cl)cc1 12604732 YEEOSOWYXDWGGC-MRXNPFEDSA-N 462.940 3.341 0 40 JGAB COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C)C(=O)NC2CCCC2)c1 12701595 VSHXMNPCXGXRRB-GOSISDBHSA-N 462.554 3.138 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2cc(C)ccc2C)c1 13096733 QVWAMKFBUAWEOK-UHFFFAOYSA-N 488.654 3.103 0 40 JGAB COCCn1nnnc1[C@H](c1ccccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504294 AIFDWXSSAODROD-FQEVSTJZSA-N 464.467 3.389 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1 14095504 HNTRFHXFLNCRQY-UHFFFAOYSA-N 472.032 3.211 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)N2CCCC2)cc1 14116612 XAJXMAGNXUTLQI-DEOSSOPVSA-N 471.623 3.355 0 40 JGAB CN(CC(=O)Nc1cccc(S(C)(=O)=O)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 15441629 UNMNDAPOOFSQTA-UHFFFAOYSA-N 477.892 3.271 0 40 JGAB COC(=O)C[C@@H](NC(=O)CCc1c(C)nc2nc(SC)nn2c1C)c1ccc(Cl)cc1 17587669 HNELECCBNRPROY-QGZVFWFLSA-N 461.975 3.470 0 40 JGAB COc1ccc(CCNC(=O)[C@H](C)Sc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cc1 18539883 WDTXWDBMOJDQQE-KRWDZBQOSA-N 485.585 3.091 0 40 JGAB Cc1cc(N2CCOCC2)nc(SC(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)n1 19141790 PHNCMSSGZKTUMA-UHFFFAOYSA-N 463.563 3.360 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1OC 20007681 UANOFCDRAAZQIG-JOCHJYFZSA-N 486.565 3.091 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)ccc1C 21584434 UNRQPNJCNMXOLJ-UHFFFAOYSA-N 492.686 3.079 0 40 JGAB CCn1c(SCC(=O)N2CCC[C@@H]2c2cccs2)nc2cc(S(N)(=O)=O)ccc21 21848995 RYJKMRVDHNMDMX-MRXNPFEDSA-N 450.611 3.221 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)c1 22540117 OANWIWPBZNAHSH-RDJZCZTQSA-N 450.532 3.121 0 40 JGAB COc1ccc([C@@H](CNCc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)N2CCCCC2)cc1 22921936 ORVZJRGKYUUQQX-XUZZJYLKSA-N 460.644 3.185 0 40 JGAB CS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)cc1 23043011 LVKKEMUQLNLMEO-UHFFFAOYSA-N 481.574 3.216 0 40 JGAB COC(=O)C1(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)CCCCC1 25171685 WZZLSSSNNKFCRW-UHFFFAOYSA-N 451.552 3.414 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc2c(c1)OCCO2 26383347 POTLUJBNTRDXPQ-RQYMNKHTSA-N 457.571 3.408 0 40 JGAB O=C(Nc1nc(CN2CCCCCC2)cs1)c1ccc(=O)n(CCOc2ccccc2)n1 29637886 MFXXGDVXJASDKI-UHFFFAOYSA-N 453.568 3.407 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)NCC(F)(F)F)CC3)c2)cc1 30133435 NXTAYLDZNLHFIW-UHFFFAOYSA-N 499.511 3.027 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(C)c(=O)c1n2C 33287710 RNIQSEJNYVHDFR-UHFFFAOYSA-N 495.580 3.014 0 40 JGAB COc1cccc(NC(=O)c2nnn(Cc3nc(-c4cccc(OC)c4OC)oc3C)c2N)c1 33291765 BWLBTGPBYMATLL-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)CC1 33652012 OEHPGJPGWXZUGF-UHFFFAOYSA-N 474.579 3.285 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 33731043 KFADKRSOTATQDV-DEDYPNTBSA-N 461.547 3.410 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCc3c(NS(C)(=O)=O)cccc32)c(Br)c1 40135008 BLKNTJHRDVCXHQ-UHFFFAOYSA-N 459.387 3.271 0 40 JGAB COC(=O)CN(Cc1ccccc1)C(=O)c1ccc(OC)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 40150626 AIHPPUPXXHPTHS-KDURUIRLSA-N 488.606 3.177 0 40 JGAB O=C(C1CC1)N1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccccc2)CC1 40488412 HJQISYSCQAJPJS-UHFFFAOYSA-N 455.511 3.372 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1F 44840244 NIVJJOZAWLWPOD-UHFFFAOYSA-N 459.996 3.142 0 40 JGAB CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)nc12 49009185 WMJWMPQKUZIMFJ-UHFFFAOYSA-N 492.580 3.093 0 40 JGAB COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1cccnc1 58166291 ANGJIMAVUKIBIX-FQEVSTJZSA-N 467.591 3.371 0 40 JGAB O=C(Nc1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)co1)c1ccsc1 90582906 BTSMIOOGDUAGFT-UHFFFAOYSA-N 475.533 3.498 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 101488823 BIPVQWBYYQKCLN-MKXGPGLRSA-N 475.383 3.286 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccc(OC)cc3)n2CC)cc1 108273194 HJVHFUKFXWBFJI-HXUWFJFHSA-N 483.594 3.063 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222391935 INMKHYSVRVVJFK-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222576633 VKRRFVRFCRBTME-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223831386 ALFPLFNOTQSTOX-LLVKDONJSA-N 452.945 3.492 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224107654 XPWQVNHQYIHZPA-FQEVSTJZSA-N 466.003 3.050 0 40 JGAB COc1ccccc1N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 224368826 CKRIDMONHBHKTM-UHFFFAOYSA-N 466.003 3.244 0 40 JGAB CCOc1ccccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224814303 AMUSGBVUPAUDGG-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)Cc1ccccc1Cl 224852467 UWALVFXMODGHDP-UHFFFAOYSA-N 464.031 3.404 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1nnc(SCC(C)C)s1 225512406 AWBVKBSNYJITGF-UHFFFAOYSA-N 458.631 3.116 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225516565 JBRLTCDACHQPCW-VWLOTQADSA-N 493.629 3.002 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225516597 HTOXHLFNTHPYGI-LGKPFJOYSA-N 467.610 3.358 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644450 OCNWRXNIOBQHCZ-QTDDQOEGSA-N 484.549 3.143 0 40 JGAB Cc1ncc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)c(C)n1 257284533 PDBHNSZTBJBOKM-UHFFFAOYSA-N 487.000 3.297 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)CC 260772945 XQDXERAFPQMCPU-IERDGZPVSA-N 461.584 3.407 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccccc2)CC1 408529473 HXPXAFMXDXTLEL-UHFFFAOYSA-N 469.538 3.354 0 40 JGAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408600642 BOZIJHBEULUWBW-HWWNHIDJSA-N 485.650 3.246 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 408660920 NUSPZLLMDJXBSE-SFTDATJTSA-N 476.485 3.114 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)ccc3O)c2=O)=N1 409040729 UEHBMEKMGCIAKE-VOMPUTFMSA-N 499.386 3.266 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1OC 409061871 JLDXBZLHDWCLJQ-RCJLJJIKSA-O 462.501 3.167 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409108316 ZYZWIZGXBCSCPQ-VOSMRYOYSA-N 482.005 3.463 0 40 JGAB CCN([C@@H]1CCOC2(CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)C1)S(C)(=O)=O 585261837 USJPOYQCKCXUAH-LJQANCHMSA-N 466.619 3.459 0 40 JGAB O[C@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCN3CCCC3)cc2)C1 585270896 DILQGKMUHRLEMC-VWLOTQADSA-N 461.002 3.457 0 40 JGAB Nc1nccnc1C(=O)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571707 QHGDFHGVVGBIAV-FQEVSTJZSA-N 493.608 3.165 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5c(F)cccc5F)C4)nc32)cc1 1334065 OEAABLVDYOLJLM-MRXNPFEDSA-N 464.476 3.169 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 2108908 FLDOKNRIKFIKLS-NFQMXDRXSA-N 484.593 3.093 0 40 JGAB biogenic CN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)N(NC(=O)c2ccc(Cl)cc2)C1=S 2232503 YYFWYUKAURSUAK-OAHLLOKOSA-N 451.335 3.095 0 40 JGAB O=C(Nc1ccc(Br)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007743 UPMNVWFAMNBKRO-UHFFFAOYSA-N 470.323 3.084 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCCCC1 3359404 HRUNJJIOPZRKES-UHFFFAOYSA-N 462.543 3.237 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccc(Cl)cc1 3361812 BVZCIXWVZBJLLM-UHFFFAOYSA-N 479.967 3.386 0 40 JGAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCN(S(=O)(=O)c2cccs2)CC1 3377420 KPJQUUPZUFKPSZ-UHFFFAOYSA-N 493.632 3.069 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1 3445287 MQVMNJWXDGJUFZ-UHFFFAOYSA-N 469.538 3.496 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCc1ccc(Cl)cc1 3453778 IUQCHAHSNDJLPT-UHFFFAOYSA-N 464.971 3.296 0 40 JGAB CSCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 4565884 HMIWNGRPJSPZNL-YYTJJFCCSA-N 459.564 3.253 0 40 JGAB CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl 6077862 TYXYHIYNDQQHER-AWEZNQCLSA-N 489.878 3.403 0 40 JGAB COc1ccc(CC(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1OC 8834048 FACSNNRDOQYGFG-UHFFFAOYSA-N 461.565 3.279 0 40 JGAB COc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)c1 8850941 IKPAGZDIEGPUGQ-UHFFFAOYSA-N 471.560 3.470 0 40 JGAB Cc1c(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 9341411 UCWABMOWZLLZAQ-OAHLLOKOSA-N 457.548 3.271 0 40 JGAB CN(CC(=O)NCc1ccco1)C(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 9349294 JKMCHGYYARZYFG-UHFFFAOYSA-N 463.357 3.299 0 40 JGAB CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c(C)s3)CC2)cc1 9409757 SFRFHJVOVDSVEG-UHFFFAOYSA-N 484.647 3.308 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O 9493063 YQQGYMGMERWWEH-RUZDIDTESA-N 498.605 3.047 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)c3ccc(F)c(F)c3)CC2)cc1 9493162 WFYZXFWZJNDGPN-AWEZNQCLSA-N 467.490 3.189 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713253 FTHSRQLPJVGTFU-UHFFFAOYSA-N 457.534 3.459 0 40 JGAB COc1ccccc1-n1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1-c1cccs1 9796108 MUSTYHKGBXBSEQ-UHFFFAOYSA-N 493.618 3.235 0 40 JGAB C[C@@](CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)(C(=O)O)c1ccccc1 10023312 LTDMSPRDDPXYFJ-NRFANRHFSA-N 450.944 3.496 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 10034926 XSFWFZHXDUQHHA-UHFFFAOYSA-N 467.975 3.283 0 40 JGAB CCn1c(=O)c(C(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(N)n(Cc2ccccc2)c1=O 10218728 CHBOSMBDDCREGU-UHFFFAOYSA-N 480.521 3.430 0 40 JGAB CN(c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1)S(=O)(=O)c1cccs1 10815970 KWNLTUOVRMFYQG-UHFFFAOYSA-N 465.641 3.377 0 40 JGAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCCCC2)on1)N1CCN(Cc2ccccc2)CC1 12482417 MUEDWNKHGKNRNF-DQEYMECFSA-N 479.669 3.163 0 40 JGAB biogenic,in-vitro C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12630475 RLQXKSPLYFUYJW-ZDUSSCGKSA-N 485.595 3.201 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 12667155 OLCSQXXZMYGKLW-IYBDPMFKSA-N 455.536 3.281 0 40 JGAB CCc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12759703 CEEGHZDTVOMYES-UHFFFAOYSA-N 458.580 3.080 0 40 JGAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 12798322 JBQJVDKFUMNKMO-PZJWPPBQSA-N 451.548 3.296 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Br)s3)CC2)cc1 12923477 BPTNQDUFXVLRDS-UHFFFAOYSA-N 499.452 3.473 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NC[C@@H](c1ccco1)N1CCCCC1 12975182 ZUMUJYIOVYGLEX-KRWDZBQOSA-N 473.517 3.310 0 40 JGAB NC(=O)N[C@H](CC(=O)OCC(=O)NCc1ccc2c(c1)OCO2)c1cccc(Oc2ccccc2)c1 13097823 XMCNVNVOXCVSRT-OAQYLSRUSA-N 491.500 3.167 0 40 JGAB C[C@H]1CCCC[C@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N[C@@H]4CCCC[C@H]4C)C3=O)cc2)C1=O 13388264 GAYZXSULDPNZOI-CKDKRRSNSA-N 494.636 3.287 0 40 JGAB CC[C@H](C(=O)NC(C)(C)CC)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502951 VBMLDXJUIQYJKI-HXUWFJFHSA-N 479.668 3.447 0 40 JGAB NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)cc1 13635350 FIQYRQHUPCHSSU-ISQHLFTMSA-N 464.930 3.081 0 40 JGAB CSCC[C@H]1N[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@@H]12 15320377 WVBGGEIQWSZQEL-OKFYXZINSA-N 469.994 3.038 0 40 JGAB O=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 15391566 OKXSIPHSFRXVIB-SFHVURJKSA-N 461.971 3.050 0 40 JGAB CNc1nn(CC(=O)Nc2ccc(OC)c(OC)c2)c(N)c1-c1nc(-c2ccc(C)cc2)no1 17051898 WNMKSYKQKRSIQM-UHFFFAOYSA-N 463.498 3.188 0 40 JGAB CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 17823132 VMVZVLPMWCBOFI-UHFFFAOYSA-N 461.588 3.097 0 40 JGAB in-vitro Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20111265 OUVSAAUSKWGCPS-XMMPIXPASA-N 480.634 3.472 0 40 JGAB O=C(COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)NC(=O)c1ccc(OC(F)F)cc1 21185198 XGGGMRWHMHHJRT-UHFFFAOYSA-N 475.448 3.032 0 40 JGAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 22788410 GRKMTLGFCZIVHS-SMIHKQSGSA-N 476.665 3.403 0 40 JGAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(=O)(=O)c1cccs1 26114073 PIQGMSYFADYCMF-UHFFFAOYSA-N 485.587 3.298 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)c1 26392258 GVQVVOJXUGXISV-OPAMFIHVSA-N 474.579 3.327 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 32498293 RNALWQFHPLBOIJ-UHFFFAOYSA-N 456.033 3.436 0 40 JGAB COc1ccc(-c2noc(CCC(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)n2)cc1 32885704 LXKDAPPTQPKQEE-HUUCEWRRSA-N 457.556 3.382 0 40 JGAB C[C@H](c1ccc2ccccc2c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 40157339 FBJCAGSDFJNMAO-HXUWFJFHSA-N 466.607 3.139 0 40 JGAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NC2CCC(C)CC2)c(=O)c1CCO 67301434 OJYGANWHFXQRQR-UHFFFAOYSA-N 451.489 3.467 0 40 JGAB COc1ccc(NC(=O)C[C@H](CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)O)cc1 72400782 WMZYSFMBNOWDHL-MRXNPFEDSA-N 480.487 3.351 0 40 JGAB O=C1CS[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(O)nn(C3CCSCC3)c2N1 96231073 QSYSIGNIXJOFGN-GOSISDBHSA-N 472.548 3.002 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21 100820326 DUZIBAYHBJHPJN-ORFOSUJFSA-N 489.619 3.270 0 40 JGAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@H]43)n2)c(OC)c1 101262501 DYXNZCPLRKOEIZ-ROUUACIJSA-N 486.847 3.040 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@H]3C2=O)cc1 101272418 MCNSYBLACVORJG-ZWKOTPCHSA-N 452.858 3.282 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223115664 UWLFAGDFVOQGGV-HZPDHXFCSA-N 499.555 3.202 0 40 JGAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 223350784 YGIPOIMDXVSOQY-UHFFFAOYSA-N 459.553 3.039 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223483147 XJHVFJFDFSFJND-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224196594 IWLNWSOCUSKQFH-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB COc1ccc(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1OC 224319455 GOPHMFJGXHKPTF-UHFFFAOYSA-N 450.582 3.140 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)s2)cc1 224474434 LXWIKTPDVOMFJT-CYBMUJFWSA-N 462.553 3.016 0 40 JGAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCOc1ccc(C)c(C)c1)=C2C 224581395 SJONFNYYKCBWEL-UHFFFAOYSA-N 460.552 3.026 0 40 JGAB COc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225031104 GKGVXNCGCIBQEC-LLVKDONJSA-N 452.945 3.492 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225113540 WHAMHXBUOHFQKR-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225654089 HZFJKVOGQGEWPH-VGOFRKELSA-N 495.592 3.453 0 40 JGAB CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1 225969138 SUBOKFWPQCVVPE-DEOSSOPVSA-N 493.585 3.215 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4sncc4c3)CC2)cc1OC 226074302 AOOVQGZHVCPXOU-UHFFFAOYSA-N 461.565 3.353 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230658 WBQSTAIPJKTBOG-UXGLMHHASA-N 490.537 3.038 0 40 JGAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2nc1O)N(Cc1ccco1)C[C@H]1CCCO1 253499311 XTHSKNDRARHFBI-NFBKMPQASA-N 478.553 3.245 0 40 JGAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3ccnc(N4CCN(C)CC4)c3)n2)c1 257261383 LHARUFYVNKSOEH-QHCPKHFHSA-N 458.566 3.276 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 408596990 XMCUVCQKRMUYNI-AWEZNQCLSA-N 485.541 3.446 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc(Cl)c1Cl 408662705 XMDFLDRYDMAOLV-LBPRGKRZSA-N 484.723 3.322 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408664882 PPPJBQAENOIKHA-ZCVTWQBDSA-N 460.486 3.192 0 40 JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408670126 WSBVVGHUFGOCEE-BLMTYFJBSA-N 491.382 3.295 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)c(Br)c3)c2=O)=N1 409035645 JVTYBJMNOZOXCP-SQWSFHKJSA-N 499.386 3.266 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1Cl 409387810 BOYLMVJAGSKMTR-KRWDZBQOSA-N 496.004 3.237 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cncc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)c1 514572969 AXXAIYLCDVHUAD-UHFFFAOYSA-N 489.528 3.168 0 40 JGAB Cc1cccc(C2=CCN(C(=O)[C@@H]3CCCC[C@@H]3C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1C 1158937225 GBPXEBQFVBGVDD-ACIOBRDBSA-N 458.624 3.029 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccccc1)OCCO3 919377 FVJFSUNVVDUJMN-UHFFFAOYSA-N 452.488 3.283 0 40 JGAB COc1ccccc1N1CCN(C(=S)NC(=O)c2ccccc2I)CC1 1001461 MFEADYIOOWTKNF-UHFFFAOYSA-N 481.359 3.137 0 40 JGAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)N1CCN(C(=O)c2ccco2)CC1 1223162 LOPPIYYPPWGJMA-UHFFFAOYSA-N 477.340 3.169 0 40 JGAB CCN(CC)CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 2283859 XDVPHWAFDRENJE-UHFFFAOYSA-N 471.631 3.076 0 40 JGAB CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccco1 3342356 PJWRHRSCNMHFIN-JOCHJYFZSA-N 453.564 3.059 0 40 JGAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc1OC 3376892 VZGPALQNFDEUBD-UHFFFAOYSA-N 454.548 3.421 0 40 JGAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC 3655693 SHVDMSRAVLVQPX-KRWDZBQOSA-N 451.460 3.420 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462192 GWPXEPHOTQJCKS-FQEVSTJZSA-N 495.605 3.218 0 40 JGAB Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc(=O)c2c1 8606755 IMBGSMJWWZMPJW-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c(C)c1 8667465 JJIOOQFUBFXTKK-DBYOASNMSA-N 486.977 3.057 0 40 JGAB CSCC[C@H](NC(=O)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(C)C)C(=O)O 8772030 JZRPXJIQVCQIPT-RYQLBKOJSA-N 464.588 3.176 0 40 JGAB biogenic Cc1ccc(Cl)c(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 9020483 FVGSAEAVCSOBLZ-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc(C)c1C 9051060 SHIRRPNQGQRPQP-UHFFFAOYSA-N 470.620 3.180 0 40 JGAB O=C(COC(=O)/C=C/c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9097098 RNIWWUOKUBEJMT-RMKNXTFCSA-N 452.916 3.303 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)O 9129102 ZWNFTIBFECTHFF-FQEVSTJZSA-N 477.517 3.429 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 9255357 OFTBXMVDYLXZLP-PUAOIOHZSA-N 451.523 3.226 0 40 JGAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)n2)cc1C 9350106 QLRASJYDZLWTTP-IBGZPJMESA-N 498.630 3.261 0 40 JGAB Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C 9410810 HFNFGKQASVVPNU-DEOSSOPVSA-N 471.605 3.031 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)C12CC3CC(CC(C3)C1)C2 9464285 CLCRVEDCYRHBFP-NSDYXAQKSA-N 454.600 3.276 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 9493991 NRYSOTRZUCFPFV-DEOSSOPVSA-N 469.541 3.251 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9713798 APSCMCIQSXCZDI-IBGZPJMESA-N 474.583 3.201 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9713810 YFAAWDONRJAGLY-GHTZIAJQSA-N 463.582 3.218 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)n1N 9949666 OBZZYNQWJZNCPY-UHFFFAOYSA-N 469.958 3.452 0 40 JGAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9995986 CTWYMTAQZRWZFC-UHFFFAOYSA-N 453.568 3.054 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 10341133 DAKYYDLHNCTWKH-UHFFFAOYSA-N 475.578 3.063 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(-c4csc(C)n4)cn3C)CC2)cc1 11192726 WTTVSXYVVOUHRK-UHFFFAOYSA-N 474.608 3.049 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCCCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 11998743 RGJIBBOHSHPWQD-IBGZPJMESA-N 461.609 3.162 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1 12479275 OVNHELBGOLQZLM-SFHVURJKSA-N 452.534 3.372 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1 12687180 RMIAWOVTEUWWHY-UHFFFAOYSA-N 498.609 3.316 0 40 JGAB CCOc1ccc(OCCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 12897390 SIMNBBXSNQKXDK-UHFFFAOYSA-N 494.592 3.414 0 40 JGAB CCn1c(CCC(=O)Nc2ccc(Cl)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13073579 OZYOXRVPLSCLBH-UHFFFAOYSA-N 494.976 3.441 0 40 JGAB Cc1cccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)n2)c1 13567042 PAGJRNKZTYXECG-UHFFFAOYSA-N 450.520 3.135 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1)c1ccccc1 13624783 DUQYRQKDPWZWFW-UYAOXDASSA-N 455.580 3.092 0 40 JGAB CCCOc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCOCC2)c2ccccc23)cc1 15082428 CUTWZJNGWRGQML-XMMPIXPASA-N 453.564 3.045 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1-c1ccc(F)cc1 15324090 FZSZCIDUFFSGQU-UHFFFAOYSA-N 488.610 3.497 0 40 JGAB CSCC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959953 NYDQPXZBULOORC-FVJVTNMWSA-N 469.994 3.056 0 40 JGAB biogenic O=C(CSc1nnc2sc3ccccc3n12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 19314824 LTURBGXKPKAQCU-XNTDXEJSSA-N 499.643 3.181 0 40 JGAB COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)n2)cc1 19625046 ZWBCDEVAJGMXPP-UHFFFAOYSA-N 475.592 3.347 0 40 JGAB CCN(c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938039 NCODVLPCRMLFFD-UHFFFAOYSA-N 467.547 3.327 0 40 JGAB O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(C2CCCCC2)CC1 20618048 URLPAZHPEPACMM-VQTJNVASSA-N 497.086 3.111 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCCc1ccc(OC)c(OC)c1 22248518 MTLJFIIFMXHCCD-UHFFFAOYSA-N 485.002 3.125 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1C 22268584 UWFMCBMOTIWDKD-QFIPXVFZSA-N 496.585 3.328 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1 23160874 GZRMYHAIVSMQFC-UHFFFAOYSA-N 481.574 3.366 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(-c3ccco3)o2)NC(=O)N[C@H]1c1ccc(OC)cc1 23517275 QNAWYPJGHRLOCD-KRWDZBQOSA-N 456.480 3.302 0 40 JGAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613367 WEMUCZLWMQQXGO-UHFFFAOYSA-N 454.951 3.346 0 40 JGAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25040271 UKZPODIPUQURLH-UHFFFAOYSA-N 482.425 3.458 0 40 JGAB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)N2CCCCC2)cc1 32937589 ZPQZLCCNOVWRDL-UHFFFAOYSA-N 456.973 3.170 0 40 JGAB Cn1cc(C(=O)NC2CCCCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310024 HHKLZCSVHUDMGT-UHFFFAOYSA-N 480.034 3.037 0 40 JGAB COc1ccc(-c2noc(COC(=O)CCNC(=O)CCC(=O)c3cccs3)n2)c(OC)c1 49625249 HUXDIYYUFZWUFR-UHFFFAOYSA-N 473.507 3.028 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)c1 57426844 ULDQYEFVSIILIZ-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(=O)n(Cc2ccccc2)n1 58268442 KVTGLFOSHGJOSZ-SFTDATJTSA-N 452.555 3.296 0 40 JGAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc(OC)c1OC 67236521 ACQBABUTMYJSNL-UHFFFAOYSA-N 484.534 3.431 0 40 JGAB O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 70036648 CUNKANOKMXMYOP-UPVQGACJSA-N 482.581 3.417 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1Cc1ccco1)OCCO3 87706105 FYYBXJGSTKVGLM-UHFFFAOYSA-N 490.545 3.191 0 40 JGAB O=C(CN1CCN(CC(=O)NC(c2ccccc2)c2ccccc2)CC1)Nc1ccc(F)cc1 95357441 SGTHMFFTIISWIS-UHFFFAOYSA-N 460.553 3.288 0 40 JGAB CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(-c3ccccc3)cc2)s/c1=C/C(=O)C(C)(C)C 97993972 ODESTYDMDCFVJB-DGXVTFQZSA-N 462.615 3.328 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 100398939 NXTILTKONQHECS-HSRATRFUSA-N 486.524 3.274 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2 101086233 ILQAEHWRLRLTEX-RBUKOAKNSA-N 493.321 3.481 0 40 JGAB CN1O[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]2[C@@H]1c1ccccc1 106339889 BFLAQYWGPMNSCV-PMPSAXMXSA-N 454.836 3.138 0 40 JGAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@H](C(=O)c3ccc(F)cc3)n3ccccc3=O)CC2)cc1 199404639 ZKMALSCPCJDBKL-VWLOTQADSA-N 489.547 3.275 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222470233 SPCHGJDXXVFCPW-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222644354 UXLOGFHPICERMY-QFIPXVFZSA-N 477.602 3.087 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222655817 HIGQOPORICWCPP-MRXNPFEDSA-N 481.565 3.063 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)cc2)CC1 222898444 YCIJEFUQHCLJRM-UHFFFAOYSA-N 456.564 3.293 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223072222 NNCPYYUGNOXWGA-AWEZNQCLSA-N 453.511 3.288 0 40 JGAB CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 223553495 FDZKJXXVJZLXHR-UHFFFAOYSA-N 462.991 3.208 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223698061 WMGWMNZPMKRHSG-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224328986 WOJGMBXWAWLIMM-MRXNPFEDSA-N 497.411 3.196 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224757453 RQYFUVWVEGTHJN-QFIPXVFZSA-N 495.592 3.310 0 40 JGAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 225028638 CLSXTEHUIDOUGX-UHFFFAOYSA-N 494.520 3.228 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225690852 DGHSIDRUCRPAFJ-QGZVFWFLSA-N 498.020 3.289 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1 225920476 ISUIKBZEYJEFNC-HXUWFJFHSA-N 458.580 3.448 0 40 JGAB O=C1CCCN1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257226900 FMRKPBZVDAHHMC-UGKGYDQZSA-N 476.017 3.351 0 40 JGAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408590421 HEPSVMLUJSDBIU-HNNXBMFYSA-N 452.960 3.011 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NCC(C)C 408700445 GCZVFYJYVWRSFH-UHFFFAOYSA-N 459.568 3.118 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1 409169907 RFNHAZOFGYZKSU-XLIONFOSSA-N 473.643 3.421 0 40 JGAB Cc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 585281584 LRGFWWSMUWJTPN-DQEYMECFSA-N 471.985 3.301 0 40 JGAB COCCC(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585285471 KTFCHRJLUNRBBD-RUZDIDTESA-N 474.985 3.402 0 40 JGAB COCc1nc(-c2cccc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)c2)n[nH]1 604418537 MZTOYJOGDNCTKH-VWLOTQADSA-N 494.511 3.372 0 40 JGAB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1OC 654952 GHTWWAIVZHMPRH-UHFFFAOYSA-N 466.559 3.484 0 40 JGAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 928998 OCLJWXVLUGYLLR-UHFFFAOYSA-N 456.524 3.403 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1cccc(C(=O)O)c1 990735 ASRCTCMQXOEYGG-ULBZPVTCSA-N 452.466 3.216 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccccc1 1459942 FZYYPMJYHCGZJE-IBGZPJMESA-N 487.512 3.102 0 40 JGAB O=C(CCc1nnc2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n12)Nc1cc(Cl)ccc1Cl 1624503 RKUQFTYFSYZMJE-IUXPMGMMSA-N 489.340 3.306 0 40 JGAB CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133512 SSTKTMCDROXOIL-SPLOXXLWSA-N 478.501 3.430 0 40 JGAB biogenic O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 2618913 OGYYNHGHDXQWON-SFHVURJKSA-N 452.536 3.109 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)SCC2 2719832 XVTWUIVWJHAGMW-UHFFFAOYSA-N 453.589 3.340 0 40 JGAB Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)NCCn1cc(Br)cn1 2781135 COVUQMUGGATITQ-QMMMGPOBSA-N 455.101 3.228 0 40 JGAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3408764 AADGVLBTGAKGJJ-UHFFFAOYSA-N 460.519 3.056 0 40 JGAB COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1S(=O)(=O)N1CCOCC1 3562237 KFDGURCBGUSVGZ-UHFFFAOYSA-N 469.357 3.039 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6462075 XLYRQQGKNMBKAX-LJQANCHMSA-N 499.593 3.114 0 40 JGAB O=C(NN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O 8442936 RCKFBSITBLVJLD-UHFFFAOYSA-N 490.269 3.191 0 40 JGAB CCOc1ccc(CN(C(=O)c2nc(SC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8614288 IQFVFAAJLSTXIP-CQSZACIVSA-N 455.989 3.080 0 40 JGAB CC(C)C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8721897 CNTGPTKFDIXGIT-YEVRIAJKSA-N 458.558 3.152 0 40 JGAB O=C(CSc1ncccc1C(=O)Nc1ccnn1Cc1ccncc1)Nc1ccc2c(c1)OCO2 8826296 GYPVSRCQEXICBR-UHFFFAOYSA-N 488.529 3.433 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nc(C)cs4)s3)CC2=O)cc1 8830515 WLWHPEHXRCCMMS-ZDUSSCGKSA-N 488.620 3.334 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)ccc12 8888524 OCVRLHHKKHAZJG-QZTJIDSGSA-N 465.502 3.473 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1C 9199718 SSJQBBRQJBRNRG-QGZVFWFLSA-N 484.603 3.478 0 40 JGAB COc1ccccc1Nc1nc(N)nc(COC(=O)C(O)(c2ccccc2)c2ccccc2)n1 9338482 QZLJCHZVMOIKLZ-UHFFFAOYSA-N 457.490 3.185 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9443260 AEZVUJWRUSGVOZ-JLHYYAGUSA-N 491.562 3.182 0 40 JGAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21 9486926 RZGHKQRMRNANSO-UHFFFAOYSA-N 482.846 3.093 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2C)cc1 9589504 BXDGFRKJMJATPV-LJQANCHMSA-N 456.593 3.103 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 9634494 XWSHJTZOQVKREJ-IBGZPJMESA-N 482.558 3.423 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c2ccccc2N1 9764439 MPJFJXWENUDFPL-KRWDZBQOSA-N 467.526 3.341 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)CSc2ncccn2)c1 9767614 USKXPRLYLZIMES-UHFFFAOYSA-N 463.629 3.228 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCCCC1 9777570 XAVJYYNLAQRTEM-UHFFFAOYSA-N 494.643 3.092 0 40 JGAB COC(=O)CCn1c(C)cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1C 9793608 IJGQQPLOORPZFD-UHFFFAOYSA-N 479.624 3.213 0 40 JGAB Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 9806485 PMVXVYSCBHGYJZ-HXUWFJFHSA-N 457.596 3.137 0 40 JGAB CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c([nH]c3ccccc32)c1=O 10245302 XEFGBHHXMYXEOL-UHFFFAOYSA-N 466.563 3.366 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 10272407 KEWVOKLWERUXPV-MSOLQXFVSA-N 461.400 3.036 0 40 JGAB COC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10434009 UPVWYKAKFDIXML-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 10441249 KAUXXTWHSUAVCP-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB CC1CCN(CCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 10540604 ZSADSITZVTZNHQ-UHFFFAOYSA-N 459.612 3.483 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)CC1 11026264 SQPHKMUGQKODRY-UHFFFAOYSA-N 492.623 3.100 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1 11758622 VAYDKOCBYODOFH-UHFFFAOYSA-N 452.471 3.257 0 40 JGAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1 12480959 JQQQPEQCHBSWHQ-LVXARBLLSA-N 487.560 3.398 0 40 JGAB CC(=O)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12584626 QVHKFEDJPHOFIS-UHFFFAOYSA-N 479.484 3.118 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2nnc3nc(C)cc(C)n23)ccc1C 12632622 TVQSITZBROBMMT-MRXNPFEDSA-N 476.628 3.199 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@@H]1CCN(Cc2ccccc2)C1 12681419 QQKQDRHQCAVZDP-HSZRJFAPSA-N 455.624 3.185 0 40 JGAB CC(=O)N[C@H](CC(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1)c1ccccc1 12684552 OAMBRAPWWWMKIT-LJQANCHMSA-N 472.592 3.412 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 12876260 ICUZXKFJBKMEIZ-DYLHXGEVSA-N 482.581 3.234 0 40 JGAB biogenic CC(C)CN1CCO[C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)C1 12892078 NFBUKOHVEQOWPM-OAQYLSRUSA-N 480.030 3.252 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)ccc1C 12973667 UYGPNPBBXGZJJO-UHFFFAOYSA-N 484.578 3.110 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCCN1C(=O)c1ccccc1 13007311 XJXDVOKUUQEGJR-QFIPXVFZSA-N 455.580 3.495 0 40 JGAB CCc1cc2c(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)cc(=O)oc2cc1O 13038588 NZCNUDBJYDHCGC-UHFFFAOYSA-N 456.564 3.184 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2cc(C)cc(C)c2)c1 13042416 OJERYTQCILIWGI-UHFFFAOYSA-N 475.611 3.188 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 13127925 PEMYPRSQIKVPMW-IBGZPJMESA-N 463.607 3.229 0 40 JGAB CCOC(=O)C1=C(CSc2nc(C)nc3sc(C(=O)OCC)c(C)c23)NC(=O)N[C@H]1C 13129725 DZWXQKBIQASKCW-JTQLQIEISA-N 464.569 3.095 0 40 JGAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(=O)[nH]c1=O 13147567 QTNYUROAKQDFGV-UHFFFAOYSA-N 474.546 3.023 0 40 JGAB C[C@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13163522 JZJFHXKUPZUVOQ-KRWDZBQOSA-N 486.623 3.015 0 40 JGAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3OC)CC2)c(OC)c1 13504018 KTSFEMXCDFPJSB-HSZRJFAPSA-N 466.586 3.366 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13505759 ATGXJMWRAIETHV-HSZRJFAPSA-N 474.533 3.116 0 40 JGAB COc1cccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 13506724 PUUCQKJHLVBLET-DEOSSOPVSA-N 479.533 3.440 0 40 JGAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(C)CC3)o2)cc1 13690341 JFDNEOWLHKGAIW-UHFFFAOYSA-N 455.536 3.006 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713770 LYDDZMKFMNKHOM-NRFANRHFSA-N 481.640 3.209 0 40 JGAB O=S1(=O)CC[C@@H](n2nc(-c3ccccc3)cc2NS(=O)(=O)c2ccc(Cl)cc2)C1 13731801 UFNWFSPTHAXRSB-MRXNPFEDSA-N 451.957 3.364 0 40 JGAB COc1ccc(-c2cc(NC(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)ccc2OC)cc1 14168209 AZZCEAKBGGJEGC-UHFFFAOYSA-N 465.531 3.390 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C 15019829 IXKVPTUAERZAPD-UHFFFAOYSA-N 459.597 3.303 0 40 JGAB CCCCN(C(=O)CSc1nc2ccccc2c(=O)n1CCCC)[C@H]1CCS(=O)(=O)C1 15225877 KELNJDDWHBSKGX-KRWDZBQOSA-N 465.641 3.105 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1OC 20021813 JTHYFDRMFVVBBP-QGZVFWFLSA-N 462.568 3.053 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 20142095 QRHCFWRJIGSLNS-VWLOTQADSA-N 488.617 3.325 0 40 JGAB aggregator COc1ccccc1-c1ccc(C(=O)N(C)CCO)c(N2CCN(c3ccccc3F)CC2)n1 20778374 QYJBDOZFYAJNBJ-UHFFFAOYSA-N 464.541 3.287 0 40 JGAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)cs2)cc1 22547207 YFUXIKZIVYMKMF-UHFFFAOYSA-N 464.657 3.447 0 40 JGAB O=C(COc1ccc(I)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 22740243 UVSNCMKSNZUGRL-UHFFFAOYSA-N 486.331 3.093 0 40 JGAB CC(C)c1ccc(Nc2nn(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(=S)s2)cc1 22847101 XRKRKEGKGRGFFP-SFHVURJKSA-N 467.686 3.303 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3CCN(Cc4cc(C)on4)CC3)[C@H](c3ccco3)C2)cc1 22919651 YWOAKLGPBPGQBS-QHCPKHFHSA-N 463.538 3.080 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C[C@H](C)O1 23181644 MKFZKWSLZFYTJB-IRXDYDNUSA-N 480.447 3.305 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1 23920028 BWBVVYDPJUZMKF-GOSISDBHSA-N 459.575 3.420 0 40 JGAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2C1 23989689 UCDDCPCYTHRLIJ-OAHLLOKOSA-N 463.925 3.221 0 40 JGAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)C1CCN(c2ccc3nnnn3n2)CC1 25573053 YTKVMWKWKOROCG-MSQOXCFKSA-N 465.561 3.149 0 40 JGAB COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(c3ccccn3)CC2)C[C@H]1C(C)C 30881661 DZKCJLXJRMFYEZ-VABKMULXSA-N 456.631 3.128 0 40 JGAB biogenic,in-vitro Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C 33310003 XBZOOFVBPRWBDE-UHFFFAOYSA-N 488.013 3.454 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 34828219 HVZZYAWEODRONW-FQEVSTJZSA-N 483.594 3.118 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 38754842 ZNCNHOCDYIMNIL-KBPBESRZSA-N 470.975 3.398 0 40 JGAB CN(C)C(=O)c1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 40072787 YCTFIERKFAUPQT-UHFFFAOYSA-N 450.369 3.016 0 40 JGAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OC 44901543 FUQVLKJCAJBGCB-UHFFFAOYSA-N 474.623 3.385 0 40 JGAB CCN1CCN2c3cccc(Cl)c3CC3(C(=O)N(CC(C)C)C(=O)N(CC(C)C)C3=O)[C@@H]2C1 57111345 JTMJCEXANCDGAI-NRFANRHFSA-N 475.033 3.496 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1OC 57492645 FSLGFLQAFPQCAC-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)ccc1F 57494600 AKKGXYITEYAXAV-UHFFFAOYSA-N 467.478 3.071 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1cccc(OC)c1)CC(=O)N2c1ccc(OC)cc1 66089673 BCBGYAJWLXHFFE-GOSISDBHSA-N 454.504 3.300 0 40 JGAB COc1ccc(C)cc1-n1ccc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3ccc(C)cc3)C2)n1 68837338 UGSILOSLTXWXRV-FQEVSTJZSA-N 482.606 3.328 0 40 JGAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)N2CCCCC2)CC1 95949409 HNOXMDVDYBHHDL-OAHLLOKOSA-N 473.521 3.165 0 40 JGAB NC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96115259 INAPMGHJKHRLKP-QGZVFWFLSA-N 473.437 3.176 0 40 JGAB biogenic COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 100398853 WIJDFVZEQWLGBO-ANLPNZCYSA-N 498.535 3.211 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1N/C(C)=C1/C(=O)NC(=S)N(CCOC)C1=O 102890219 DDQPFXYNUMSKQH-LGMDPLHJSA-N 473.576 3.167 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222903187 VEQAQOAYNWLKQK-LJQANCHMSA-N 479.602 3.335 0 40 JGAB COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1 222917142 UWIOXIULEXBHHL-UHFFFAOYSA-N 485.606 3.287 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223132069 RRMOLIGDYHIQQL-NRFANRHFSA-N 473.639 3.258 0 40 JGAB CC(C)Sc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 223294004 KESBLXSPDHIHQQ-ZDUSSCGKSA-N 463.006 3.248 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223307192 XHHLLMOVFIEKPQ-OAQYLSRUSA-N 499.633 3.252 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc3C2)s1)c1ccccc1Cl 224635295 AWSPVAWTAYEVAR-UHFFFAOYSA-N 492.026 3.171 0 40 JGAB COc1ccc(C)cc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224763627 YTHSPRSKDPXPRA-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 225188072 SFQSPMZQCPNZGL-HXUWFJFHSA-N 495.601 3.054 0 40 JGAB CCOc1ccccc1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225195339 RHLAFIQPLUGFHA-UHFFFAOYSA-N 476.595 3.152 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261005604 SMFJWVMFQMTWGI-PMACEKPBSA-N 459.612 3.093 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408665490 RRLJTVFHQSDQNU-OHUKFJGISA-N 465.333 3.307 0 40 JGAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)CC1 408674640 DJVXLSNLQYEGSF-UHFFFAOYSA-N 489.594 3.092 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408956114 YRLWLGBXVLEFSJ-RZXXJPOTSA-N 484.961 3.079 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c1OCC(=O)O 409166002 BTPFWBHCJCDQLL-LICLKQGHSA-N 470.503 3.450 0 40 JGAB CCOc1ccc(NC(SCC(=O)NCc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370094 KXTDVKCILXLGGX-UHFFFAOYSA-N 496.589 3.117 0 40 JGAB O=C(NCc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)CCCC1 505686539 RBZCQOKTWHEDPN-UHFFFAOYSA-N 473.577 3.265 0 40 JGAB NC(=O)C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(F)cc1 585269124 MARVVEFPUOBDSL-UGSOOPFHSA-N 460.449 3.178 0 40 JGAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4C)CC3)CC[C@@H]2O)c1 585284357 XDKMENCUGIXJAX-AHWVRZQESA-N 475.029 3.165 0 40 JGAB Cn1cc(-c2cncc(C(=O)Nc3ccc(N4CC[C@H](CO)C4)c(Br)c3)c2)cn1 1634454825 ZWEUMRVLGOJZDZ-AWEZNQCLSA-N 456.344 3.316 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 943285 XHCIDEUCGZKIKB-QFIPXVFZSA-N 452.532 3.310 0 40 JGAB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2247212 ZYZIJKWUAAAJBL-UHFFFAOYSA-N 490.589 3.424 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1C 2648515 HQKZQAWUQYLSPO-UHFFFAOYSA-N 455.536 3.231 0 40 JGAB C[C@H]1N(C)c2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C1(C)C 3212922 FTMXDRHHGIBCJR-GOSISDBHSA-N 471.623 3.395 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 3288362 IOWUHVNNXPSPBH-JOCHJYFZSA-N 482.533 3.432 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1 3295675 HIWGJWSDZFQMFQ-UHFFFAOYSA-N 495.030 3.074 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c(C)n1C[C@H]1CCCO1 3384394 HYNSCAKKGVOYEM-OAHLLOKOSA-N 453.944 3.381 0 40 JGAB COc1cc(OC)c([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 4574549 NZBKFWJVKWVZCG-IBGZPJMESA-N 455.902 3.399 0 40 JGAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 6088837 ORBATJBRWIHPFL-AWNIVKPZSA-N 497.602 3.429 0 40 JGAB O=S(=O)(c1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1)N1CCCCC1 8897733 VJICUMHXWXQHME-UHFFFAOYSA-N 472.592 3.187 0 40 JGAB COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1 9222465 FNGKUNHFZIDOKE-UHFFFAOYSA-N 459.531 3.446 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCC[C@H]3C(=O)N(C)C)c2)c1 9319637 YIZBTYFMBKOGRR-IBGZPJMESA-N 494.411 3.251 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)CNC(=O)c3ccccc3F)[C@@H](c3ccco3)C2)cc1 9492973 OTGUFNSCELFUGQ-OAQYLSRUSA-N 463.465 3.378 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(Cc4cccs4)C3=O)[C@H](c3ccco3)C2)cc1 9503784 WMHABRUNHFFIFD-IBGZPJMESA-N 476.514 3.318 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(F)c1 9505508 WVLQOCFXBIHUCU-UHFFFAOYSA-N 463.485 3.419 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)CC2)c1C 9667945 FAFLCNFLWGFFTC-UHFFFAOYSA-N 453.967 3.211 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc1=O)CCC2 9746395 WRANBQLFSWTYLX-UHFFFAOYSA-N 474.627 3.212 0 40 JGAB CN1C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C(=O)C12CCCCC2 9796710 UPHUHRFNLUJLLJ-UHFFFAOYSA-N 484.578 3.047 0 40 JGAB O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9950690 YCMANXPDYBGKNK-UHFFFAOYSA-N 461.540 3.146 0 40 JGAB O=C(/C=C/c1nc2ccccc2s1)OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 10022411 VHAAIVKCKDYLEO-DVQDXYAYSA-N 462.593 3.201 0 40 JGAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 10110943 RNVHSJWYCLSQKG-UHFFFAOYSA-N 469.401 3.363 0 40 JGAB CN(CC(=O)OCc1cc(=O)oc2cc(Br)ccc12)S(=O)(=O)c1ccc(F)cc1 10240207 PYTUKRLVELIDBI-UHFFFAOYSA-N 484.299 3.059 0 40 JGAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1N1CCCC1=O 11744614 DQUNHWLEWPOZHX-UHFFFAOYSA-N 459.543 3.300 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 12599670 FYPQHJUEIHXLSG-HXUWFJFHSA-N 460.534 3.289 0 40 JGAB CNC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccccc2F)n1[C@H](C)COC)c1ccccc1 12743167 ODXZRJRODUEBLG-QRWLVFNGSA-N 487.557 3.493 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 12746085 OURBALDOHKNGLD-UHFFFAOYSA-N 480.970 3.047 0 40 JGAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 12749757 ZNABATGWOOFRJI-UHFFFAOYSA-N 489.947 3.324 0 40 JGAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12763475 JKUNHCFKYDNPIQ-UHFFFAOYSA-N 461.490 3.086 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1 12877884 SPILWWZLNKZQBA-GASCZTMLSA-N 491.437 3.442 0 40 JGAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCCCC1 12880654 CWHDUGPFDJRRKY-UHFFFAOYSA-N 475.577 3.487 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507298 TZJSKGHCVQWZJN-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB O=C(CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1 13758748 LSQJKWYXLHVYPH-UHFFFAOYSA-N 461.897 3.273 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 13856974 NZNCRDRGJZXKTG-WPOPCZOYSA-N 488.540 3.498 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 14239064 FLAGBLMJSNRGHI-KRWDZBQOSA-N 490.676 3.070 0 40 JGAB O=C(NCCSCc1ccccc1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15040062 UERYWXUGASRKOF-MRXNPFEDSA-N 454.564 3.415 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 15815147 JHCPFJKNBZSRBC-UZLBHIALSA-N 451.523 3.137 0 40 JGAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16024639 LNLISTUBZKTRHC-YRKFHGTDSA-N 460.509 3.069 0 40 JGAB CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 16084233 QISBBNCZHHYLIE-LBPRGKRZSA-N 489.251 3.045 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 16098595 WZYIJFOJWVLEOE-UHFFFAOYSA-N 484.534 3.046 0 40 JGAB COC(=O)CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O 16131319 QZJKETWPMKADLI-OAHLLOKOSA-N 479.558 3.232 0 40 JGAB COc1cn(CC(=O)Nc2ccc(F)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16974608 DZUKEDFOHNAXGC-UHFFFAOYSA-N 468.504 3.096 0 40 JGAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccccc2F)c2cccs2)cc1 17043291 MLZPHLDWGSLYHI-FQEVSTJZSA-N 460.552 3.143 0 40 JGAB CCn1c(CCC(=O)N2CCC[C@@H](C(F)(F)F)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 21961133 FCJLOGGKFILJRE-CQSZACIVSA-N 460.522 3.040 0 40 JGAB CCOc1c(Br)cc(CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1OC 22791409 IZDLBZODIGLZQO-ROUUACIJSA-N 482.463 3.479 0 40 JGAB Cc1cc(=O)c(C(=O)NC[C@H](c2cccs2)N2CCOCC2)nn1-c1ccccc1C(F)(F)F 23055251 GOAIAELKXASPBU-GOSISDBHSA-N 492.523 3.425 0 40 JGAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCN(Cc2ccc(Br)s2)CC1 23257675 NNOCLFOXWOGQCH-JOCHJYFZSA-N 489.439 3.369 0 40 JGAB COc1cc(OC)cc([C@H](NC(=O)CCNC(=O)c2ccc(Cl)cc2)c2nccn2C)c1 25160346 UBISFIHDKAVEMQ-NRFANRHFSA-N 456.930 3.116 0 40 JGAB COc1ccc(C(=O)NCCOc2ccccc2F)cc1S(=O)(=O)N1CCCC[C@H]1C 31247696 CTYVIECCAMCJOH-MRXNPFEDSA-N 450.532 3.206 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC)[C@@H](C)c2cccc(OC)c2)cc1 32927430 OTBOBZGNKFENLG-KRWDZBQOSA-N 454.614 3.498 0 40 JGAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)nc21 38671837 QWPSFSYAVMXHHL-BXUZGUMPSA-N 478.368 3.490 0 40 JGAB Cc1ccc2nc(COC(=O)[C@H](NS(=O)(=O)c3ccc(Br)cc3)C(C)C)cn2c1 40010040 BZQULWOOPIEVAR-LJQANCHMSA-N 480.384 3.452 0 40 JGAB COc1c2c(c(S(=O)(=O)N(C)Cc3cccc4ccccc34)c3c1OCO3)CCN(C)C2 40308982 ZWBZFFOADYCGJA-UHFFFAOYSA-N 454.548 3.386 0 40 JGAB biogenic CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399366 SCZFBIMJBJFHHK-INIZCTEOSA-N 481.896 3.408 0 40 JGAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccccc3)cc2)CC1 40718054 LHCFCAFVJHSWMJ-UHFFFAOYSA-N 454.596 3.273 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 54200996 OIMJMLTZJSXLKP-IBGZPJMESA-N 451.386 3.351 0 40 JGAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607166 WPRHHQSAIIDCLC-QFIPXVFZSA-N 462.529 3.344 0 40 JGAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57641050 OBUCIUYJJGOEGB-REWPJTCUSA-N 478.553 3.297 0 40 JGAB COc1cccc(-c2csc3ncc(C(=O)NCCc4ccc(OC)c(OC)c4)c(=O)n23)c1 64787916 GPBWYUFUUCKQOO-UHFFFAOYSA-N 465.531 3.421 0 40 JGAB biogenic O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](/C=C/c2ccccc2)c2sc(=O)[nH]c2S[C@H]31 100872274 UAJPZFQBOLUYDE-UICQUWJCSA-N 496.610 3.440 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 137395975 FIEOEXNHDULASF-SFHVURJKSA-N 481.574 3.418 0 40 JGAB CCCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222863096 QURZFFFZWSELJC-FQEVSTJZSA-N 491.629 3.311 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 223010532 DZFXDNXJRCXKHF-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223119943 VCMOPIPFSKNJPR-DSNGMDLFSA-N 487.600 3.104 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224025519 LKAXHBWZPUVJRU-LJQANCHMSA-N 497.617 3.168 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224528881 SNFCMCODXJNBKZ-HSZRJFAPSA-N 489.638 3.022 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224609811 HNRWBRAVALTLOA-QFIPXVFZSA-N 473.639 3.055 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225114343 WWCFBXGXLNGRPO-OAQYLSRUSA-N 477.602 3.234 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)N1CCCC1 225161410 WZBZCOLSGAOHNW-UHFFFAOYSA-N 485.606 3.287 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccccc1Oc1ccccc1 225262890 GDYMVDHRGIAVAM-LJQANCHMSA-N 468.531 3.201 0 40 JGAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253399433 JGWUOGRHJXDMAE-DBFYEMIUSA-N 496.696 3.160 0 40 JGAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2cc(OC)ccc2OC)CC1=O 408654294 GENSGVGFMLYQQB-SFHVURJKSA-N 454.523 3.363 0 40 JGAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 408701038 QJUSCJLEGBHWSK-LJQANCHMSA-N 474.579 3.264 0 40 JGAB Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C 409061231 YGNKRVKJGAHPAD-UHFFFAOYSA-N 453.568 3.166 0 40 JGAB O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 518508463 WYHYAWSCKIREAY-UHFFFAOYSA-N 486.498 3.178 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccnn3C)CCO2)C1=O 643557639 YTALGCQQENHLIE-SANMLTNESA-N 468.598 3.065 0 40 JGAB CCCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)c2ccccc2c1=O 3322568 ZWHJCRIORRSIFI-UHFFFAOYSA-N 483.546 3.329 0 40 JGAB CC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134641 VHUHEOIBSSVPPR-SFHVURJKSA-N 487.607 3.142 0 40 JGAB CC(C)C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6190471 PEGGYPZAHKFXSV-GOSISDBHSA-N 471.627 3.330 0 40 JGAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 8917538 RPZCXCVSMFZKBE-IIBYNOLFSA-N 453.516 3.314 0 40 JGAB COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(O)cc3)[C@@H](c3ccco3)C2)cc1 9056212 PTYKUXBHPGRFDV-HXUWFJFHSA-N 476.518 3.440 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cccc(Cl)c2)cc1 9215814 YNFFYQMGFCJRBS-QFIPXVFZSA-N 451.910 3.487 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 9256963 DIKRJGBJBGVOMG-UHFFFAOYSA-N 487.651 3.004 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9338192 RKBDXHHYWIFBMJ-UHFFFAOYSA-N 464.522 3.311 0 40 JGAB Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc1)n2C 9391405 YKMONISSYXTEKV-XOCHXKMASA-N 473.620 3.396 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@H](Cc4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 9413306 KXDSDSRTXJXXFC-YADHBBJMSA-N 472.501 3.129 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(O)c(NS(=O)(=O)c3cccc(F)c3)c2)cc1 9493791 JSQFZFJMHMHFIL-UHFFFAOYSA-N 452.485 3.142 0 40 JGAB CCn1c(Sc2ncnc3sccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9604439 XFWWLHCQZPQOCC-UHFFFAOYSA-N 461.594 3.233 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC2=NCCS2)c1C 9638429 PYWRWORNFPAECK-FQEVSTJZSA-N 457.621 3.255 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1cccc(C)c1C 9749974 RRQSSMTWNGZYNI-HXUWFJFHSA-N 475.586 3.439 0 40 JGAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccco2)c1 9780779 NWEFKYWHYXQNJT-LJQANCHMSA-N 454.552 3.065 0 40 JGAB CCOC(=O)C1=C(CSc2ccc(-n3nc(C)cc3C)nn2)NC(=O)N[C@H]1c1ccc(OC)cc1 11140359 XFJJTBPESNTVDS-QFIPXVFZSA-N 494.577 3.251 0 40 JGAB O=C(CCCc1ccccc1)NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21 11666001 GGELPNBOKKEIHW-UHFFFAOYSA-N 487.583 3.431 0 40 JGAB C[C@H](OC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)c1c[nH]c2ccccc12 12691979 VQZNSQYKKKKCKB-HNNXBMFYSA-N 455.474 3.337 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)[C@@H](C)NS(=O)(=O)c3cccc(Cl)c3)CC2)c(OC)c1 12748603 CYIYRYYUXRIMGX-OAHLLOKOSA-N 494.997 3.349 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCCOC(C)C 12888598 UNOKGHFJIOYDTD-QHCFZIRBSA-N 475.655 3.497 0 40 JGAB biogenic COc1cc2c(c3oc(=O)c(CCC(=O)N4CCC[C@H](C(=O)O)C4)c(C)c13)CCC(C)(C)O2 12893600 LGMJHIIQTGTXJE-HNNXBMFYSA-N 457.523 3.469 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2n[nH]c(N)n2)sc2c1CCN(Cc1ccccc1)C2 13057745 CPMFGMQIXHGMDP-CYBMUJFWSA-N 486.623 3.303 0 40 JGAB O=C(c1ccco1)N1CCN([C@H](c2ccc(F)cc2)c2nnnn2CCc2ccccc2)CC1 13505455 URWSAGUTNLUYEE-HSZRJFAPSA-N 460.513 3.195 0 40 JGAB CCOc1ccc(OCCNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1 14199202 ZISJHLQYJNIVLO-UHFFFAOYSA-N 451.449 3.286 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 14367942 FDJDBAKKVBIONG-CPJLOUKISA-N 451.523 3.055 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16011563 CMRFRYHLDUPIAH-XXPWESIGSA-N 485.993 3.335 0 40 JGAB CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N(C)C)cc1 18017160 ZGMNVWTZBOTZHX-HSZRJFAPSA-N 455.580 3.353 0 40 JGAB CCOc1ccccc1CCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 20042670 SJYXBGKTIULLFR-FQEVSTJZSA-N 452.960 3.015 0 40 JGAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(Br)c2)c2c(n(C)c(=O)n(C)c2=O)N1 21123120 LOYXTBXKMXFOAF-SFHVURJKSA-N 481.350 3.317 0 40 JGAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NS(=O)(=O)c2ccccc2)c1 21577332 NJSOLKYHPWMPQF-UHFFFAOYSA-N 479.558 3.236 0 40 JGAB CC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)Oc2ccccc21 21836318 IJICEBGGVHSRHE-DEOSSOPVSA-N 479.558 3.260 0 40 JGAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC(c2nc3ccccc3o2)CC1 22678149 IZXDEFUWGLWUIZ-IBGZPJMESA-N 469.563 3.305 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607417 JWMBEYKZGAPXAK-UHFFFAOYSA-N 450.988 3.249 0 40 JGAB biogenic O=C(c1cc(Br)ccc1Cl)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24684384 YXFHOUQGVGTDSK-UHFFFAOYSA-N 461.747 3.297 0 40 JGAB NS(=O)(=O)c1cccc(CNC(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)c1 25271454 FAEQRNOKFDJRQH-UHFFFAOYSA-N 456.911 3.363 0 40 JGAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)no1 27234824 QQFANEPJWDDGSZ-LBPRGKRZSA-N 458.462 3.159 0 40 JGAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC[C@@H](c1ccco1)N1CCCC1 27333459 XBBZRDDEZAULFE-HNNXBMFYSA-N 458.609 3.253 0 40 JGAB COc1cc(F)c(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 27958028 DMCNMRGDXRKJEC-UHFFFAOYSA-N 483.871 3.421 0 40 JGAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCCCn3ccnc3)n2)cc1 32616117 YJGMZWVVBHQEGW-FQEVSTJZSA-N 492.605 3.091 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1 32809333 RSFGWQMLGCIEJQ-UHFFFAOYSA-N 488.997 3.317 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCCN(C)Cc1ccccc1 32845473 GQJHJJHFNIXGCN-OAHLLOKOSA-N 458.411 3.299 0 40 JGAB O=C1C[C@H](C(=O)N2CCN(c3ccccc3F)CC2)CN1CCc1c[nH]c2ccc(F)cc12 35558780 DBAXWSXQPMRVKO-SFHVURJKSA-N 452.505 3.186 0 40 JGAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1)NCc1ccc(Cl)cc1 51316831 VKBLXGGZVUHZAH-UHFFFAOYSA-N 461.881 3.449 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67287334 LVPTYYUPEKIHKB-JOCHJYFZSA-N 461.006 3.461 0 40 JGAB O=C(Nc1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1)c1ccc2c(c1)OCCCO2 72324564 IHUAYLPCDCLETH-MJGOQNOKSA-N 458.518 3.281 0 40 JGAB biogenic CCS(=O)(=O)C(Br)(Br)[C@@H](O)c1ccc(Br)cc1 96520868 TUYGASUTKZSBCI-VIFPVBQESA-N 450.974 3.361 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1 100876332 RJCACQKVVNGOMH-FCQUAONHSA-N 475.592 3.038 0 40 JGAB CC[C@H](C)NC(=O)CN1C(=O)N(CC(=O)N[C@H](C)CC)[C@](CC)(c2ccc(Cl)cc2)C1=O 102410092 ZCWMBCPPYYSFAF-NXHTTZLHSA-N 464.994 3.039 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 108982001 UOYVFENRTBQEAB-UHFFFAOYSA-N 473.986 3.489 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222446913 AGAKOFZAOFNDQG-NRFANRHFSA-N 479.602 3.354 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222809027 UTRUZTLHRFYBDM-GOSISDBHSA-N 495.601 3.301 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222928784 WIUKWEHGDMHODU-QFIPXVFZSA-N 495.592 3.105 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1N1C(=O)CCC1=O 223224044 JVJURUPBXSJIAZ-KRWDZBQOSA-N 458.536 3.238 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 223693241 OQDVCFJNZPJJHA-UHFFFAOYSA-N 470.547 3.449 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224117088 SHYKAWSZPQCNBH-HXUWFJFHSA-N 483.993 3.189 0 40 JGAB COc1ccc(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1 224709787 LGLHWWNLENBKPP-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1 225007993 WVXIYNSVWILTTR-UHFFFAOYSA-N 451.976 3.362 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(I)cc2)s1)c1ccccc1 225864000 IWVUGPAFISCLQO-UHFFFAOYSA-N 486.316 3.196 0 40 JGAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500536 VJPSAXQTNKNOAY-IFMALSPDSA-N 482.585 3.321 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1 256055730 QYLWFQDKHVTEHJ-HMAPJEAMSA-N 499.552 3.095 0 40 JGAB COc1c(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c(C)nn1C 257228183 FSRWEIFVMCLOHX-VWLOTQADSA-N 491.032 3.443 0 40 JGAB COc1cccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)c1 257235060 GWGBWCOBAOTHJT-HHHXNRCGSA-N 465.594 3.161 0 40 JGAB CCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257259810 LADHAUKCYWGUOM-AVRDEDQJSA-N 489.016 3.273 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260764617 USGRIKVFPJRUIW-LJQANCHMSA-N 477.602 3.150 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(C)cc1 408593487 PXNLKBXORKBPNY-FRKPEAEDSA-N 475.295 3.322 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c(OC)c1 408667396 SVCDHPOCIIENCJ-FQWSXGTCSA-N 490.512 3.201 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 408674458 ZNYLCLNJFCHTKQ-AUMRAELSSA-N 474.513 3.355 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)cc3)C(=O)[C@@H]2C1 408689033 XTCKVSVJXTURDA-DHIUTWEWSA-N 473.529 3.257 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccco3)c2=O)=N[C@H]1c1ccc(Br)cc1 408732606 SLMSMZSAWHUWCA-FYXHJSOBSA-N 473.348 3.263 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)Nc1ccc(I)cc1 409343694 FWUBDQUGEQIUKN-NTEUORMPSA-N 465.272 3.361 0 40 JGAB CNC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 524730720 UKQGOHGFTMFNBB-XMMPIXPASA-N 454.486 3.190 0 40 JGAB biogenic Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)c(C)c1 585280070 JICLMGGDJAQVJE-UHFFFAOYSA-N 495.620 3.419 0 40 JGAB Cc1nc2c(c(O)nn2C)c(C)c1CC(=O)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 591078702 SOVTZQFPTBNJBY-MRXNPFEDSA-N 464.501 3.429 0 40 JGAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)c3ccc(=O)n(C)c3)CC2)C1=O 643561789 AMNQRLXXMHKAKT-UHFFFAOYSA-N 465.594 3.262 0 40 JGAB COc1cc([C@@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC 1091185 UNZPAOVAEKZJQY-QHCPKHFHSA-N 455.536 3.289 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 1372803 MOEPBKUTBYVOFA-UHFFFAOYSA-N 498.952 3.442 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCO2 3282187 NUSRCCKDHLUDLC-KPKJPENVSA-N 486.546 3.175 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccccc2)CC1 3374479 PCNHOLCOCNZZBQ-JLHYYAGUSA-N 451.548 3.120 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 3426462 RJESXAIXRTWXNP-UHFFFAOYSA-N 490.541 3.243 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 8587428 KDJNDKZHLJGQFS-SFHVURJKSA-N 457.596 3.395 0 40 JGAB COc1ccc(Br)cc1CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 8754157 OPLFRQPDZZTJKD-UHFFFAOYSA-N 475.792 3.390 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccc(F)cc4)o3)cc2)C1 8921426 QFGRWEQNBXZWBI-HNNXBMFYSA-N 458.515 3.472 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)c(C)c2)cc1 9096292 XXIGVAXMWGFXFY-UHFFFAOYSA-N 455.536 3.285 0 40 JGAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1 9109290 SFOIOKBFPZHAJJ-LJQANCHMSA-N 487.560 3.045 0 40 JGAB CC(C)C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2[nH]1 9113583 IBGPFGQMXITMQL-OAQYLSRUSA-N 476.624 3.413 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@H](C)O)N[C@]12C(=O)Nc1c(Cl)cc(C)cc12 9130436 XSJZZPQIFFRAED-UJXQBMMGSA-N 464.349 3.455 0 40 JGAB CCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9210272 VYZIEMVDNQRQFA-NRFANRHFSA-N 497.555 3.010 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1 9238655 VGNKIBVSIULSMF-MOPGFXCFSA-N 459.959 3.333 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)CC2)c1 9377508 SIQWJCVDIWONLK-GOSISDBHSA-N 480.590 3.353 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 9442275 BNLCIDKPVMVXBA-RUZDIDTESA-N 496.523 3.395 0 40 JGAB O=C(COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)NC12CC3CC(CC(C3)C1)C2 9492797 KEVOMHUMRGBAMD-YTTOLULUSA-N 472.582 3.345 0 40 JGAB C[C@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc(S(C)(=O)=O)cc1 9498163 OHYXXMGGMQNJSS-ZDUSSCGKSA-N 473.601 3.467 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCn1[nH]c(=O)ccc1=O 9595171 KZQMFEGVAMREPY-UHFFFAOYSA-N 463.925 3.091 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1cccc(F)c1 9663497 OYXWIISNYAUYLJ-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCN(CC)CC)c2c1CCCC2 9747067 KKVAQUDWWJLQJC-UHFFFAOYSA-N 486.638 3.371 0 40 JGAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2cc3c(cc2Br)OCCO3)C1=O 9762343 SAHURVHUUVOUOM-UHFFFAOYSA-N 454.321 3.050 0 40 JGAB C[C@@H]1Oc2c(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cccc2[C@H]1C 9781014 KNHKSMNGXIDEIR-KBPBESRZSA-N 450.944 3.498 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc2[nH]c3c(c2c1)CCCC3 9854803 YKAYUWYLENFVJE-UHFFFAOYSA-N 459.593 3.059 0 40 JGAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1 10220422 LERFHFDQLGEMFA-UHFFFAOYSA-N 483.937 3.459 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1 10421961 AQHNLKQWTZBERE-LJQANCHMSA-N 498.609 3.316 0 40 JGAB Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1 10439077 NXGZZJAODHOVGV-CCEZHUSRSA-N 488.610 3.185 0 40 JGAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c3ccccc3ccc21 11852838 KROWATCLRIHUBJ-WCWDXBQESA-N 467.572 3.155 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)CC(C)(C)C)s2)CC1 12643368 JGLSVJRKBOJUHA-UHFFFAOYSA-N 463.629 3.362 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)S5)CC3)n2)cc1 12756430 ZOACULSYPGOFHT-MRXNPFEDSA-N 463.563 3.436 0 40 JGAB O=C(NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1cccc(S(=O)(=O)N2CCCC2)c1 12778643 CQJUDRLDASXELK-UHFFFAOYSA-N 487.891 3.116 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N(C)Cc2ccc(F)cc2F)C(C)C)c1 12821352 VNOSQSRRDBUGME-JOCHJYFZSA-N 495.592 3.408 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)N2CCCC2)c1 12998539 GMVUHEPJIXQKHM-JOCHJYFZSA-N 487.622 3.055 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 13096382 ZUVVOHAUIMIUIT-QHCPKHFHSA-N 453.502 3.180 0 40 JGAB C[C@@H](NC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2ccccc2c1 13235258 WQIFXZGVQHGDPP-MWTRTKDXSA-N 458.518 3.493 0 40 JGAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NCc4ccccc4Cl)C3=O)CCOCC2)cc1 13681947 ZCQBNHREMCJKOM-QFIPXVFZSA-N 499.995 3.414 0 40 JGAB O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(Cl)cc(Cl)c1 14100934 ZXJUARAEGZWNRG-UHFFFAOYSA-N 455.410 3.318 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Cl)cc1Cl 15186489 WXZVWZBMSVJMIV-ZDUSSCGKSA-N 487.361 3.198 0 40 JGAB Cc1cccc(OCC(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1 16047848 XUPHNFJWGZKRLC-UHFFFAOYSA-N 473.532 3.425 0 40 JGAB COc1ccc([C@@H](NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c2nccn2C)cc1 16473971 OGOWFKCKEVVCNN-HSZRJFAPSA-N 498.605 3.178 0 40 JGAB CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCC 16688370 BEPZSWJJXYAILU-UHFFFAOYSA-N 457.390 3.226 0 40 JGAB COc1cc(CN(C(=O)c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16751899 RDNDZKULLGFQTA-HNNXBMFYSA-N 453.944 3.195 0 40 JGAB COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)n2)cc1 19625042 HIXNKWDRJGOZFP-UHFFFAOYSA-N 475.592 3.347 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 19818535 RRPHZHNYCUWKBK-GOTSBHOMSA-N 497.548 3.214 0 40 JGAB CCc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884386 MFDOEIWMYXKTDG-UHFFFAOYSA-N 475.574 3.108 0 40 JGAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(-c2ccccc2)cc1 22851229 DQGJIJRGPPJJPZ-HSZRJFAPSA-N 466.559 3.434 0 40 JGAB O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22923911 MFYVVMHPQNIUJL-DEOSSOPVSA-N 474.557 3.204 0 40 JGAB Fc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C2CCCC2)CC1 22929709 CJLLSGCBPCXJHG-DEOSSOPVSA-N 464.545 3.239 0 40 JGAB COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 22998444 JUFCDMQDXOTNCY-UHFFFAOYSA-N 455.536 3.055 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C1 26786370 AUBGKXPBXQMQJM-ROUUACIJSA-N 473.595 3.437 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ncc(Br)cn2)CC1 32093830 SCSSWCATWGHHDR-MRXNPFEDSA-N 495.175 3.431 0 40 JGAB CCOC(=O)COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 36612774 ACMQSXCHUONJIP-QFIPXVFZSA-N 497.573 3.237 0 40 JGAB O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1c(F)c(F)c(F)c(F)c1F 36615124 MFLUPBOGRYYTDQ-UHFFFAOYSA-N 453.302 3.056 0 40 JGAB CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1=O 38652630 MPRDQSWIJNXWDI-UHFFFAOYSA-N 450.495 3.469 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C(F)(F)F)C2=O)cc1 40032252 GBDYDNXQBIXFHL-HTAPYJJXSA-N 474.439 3.068 0 40 JGAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)CC1 48990589 DMQACLQIZIILOO-OAQYLSRUSA-N 451.571 3.278 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1 62417807 GYPYYQQBGXINRI-UHFFFAOYSA-N 499.589 3.221 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1)NCc1ccccc1 96291485 QZDUSVDAQBLOOE-SANMLTNESA-N 494.686 3.218 0 40 JGAB Cc1cc(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 102342563 QTGOHTJRVBYKIA-OYRHEFFESA-N 472.545 3.026 0 40 JGAB COc1cccc(C(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N32)c1 103458336 NINRGKXLZNAIJJ-BCWJEPCDSA-N 472.541 3.332 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 222592065 RVHXOTLYLNYPRC-UHFFFAOYSA-N 466.987 3.417 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223121505 SCTKMJRTICWPKA-SFHVURJKSA-N 486.421 3.313 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 224063357 JLPOGLDQXGJRBJ-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224281254 YMAKDZKONICEBD-NRFANRHFSA-N 480.030 3.358 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)ccc21 225118099 JBZHMMLIUWKBMT-UHFFFAOYSA-N 463.581 3.276 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1 225406251 NHUAESIRTAFMNT-ZDUSSCGKSA-N 486.737 3.487 0 40 JGAB COc1ccccc1CN1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225477205 BCISPXSWBRKJCB-UHFFFAOYSA-N 479.650 3.353 0 40 JGAB biogenic,in-vitro CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 225501149 AYNBCZOUYYXJLB-HSZRJFAPSA-N 458.580 3.382 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccc(Cl)cc4)no3)s2)cc1 225557270 ITSFVTAYNLDPBA-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(C)cc1 225688005 WUSQALIDKNXSKP-QFIPXVFZSA-N 460.596 3.225 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCCC3)CCN2C(C)=O)c1 257313403 USGKJRYEWCPACM-DEOSSOPVSA-N 463.578 3.299 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)c1 408663917 PCPNOBKXJYVSMR-CDHQVMDDSA-N 480.517 3.425 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(Br)cc1OCC(=O)O 409071596 KLYYPTSIZGKNKV-GIDUJCDVSA-N 479.258 3.153 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1OC 409104879 KPKRNMZWGNKGIA-JDCXBEBJSA-N 479.577 3.251 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2CC)cc1 409157144 UVNRUKPTPNPJIB-UHFFFAOYSA-N 483.594 3.295 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c1OC 409198084 WRKGARCJIFQZPY-VCHYOVAHSA-N 456.476 3.150 0 40 JGAB COc1cc([C@@H](CC(=O)NC[C@@H](c2cccs2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604404258 AGFXSLXNSBDFHU-SJORKVTESA-N 472.563 3.371 0 40 JGAB biogenic COCC(=O)N1CCCN(C)CCN(C(=O)COc2cccc(C(F)(F)F)c2)Cc2ccccc21 643554673 NINDANKWYKQOBZ-UHFFFAOYSA-N 493.526 3.428 0 40 JGAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCOCC1 2037905491 PUFATMMYBKLAMF-UHFFFAOYSA-N 494.560 3.064 0 40 JGAB Cc1cc(I)ccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 1065421 HYEBGALTPQEXIB-UHFFFAOYSA-N 460.312 3.250 0 40 JGAB O=C(Nc1ccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)cc1)c1ccccc1F 1339606 XZCQJQPLQNEAAO-UHFFFAOYSA-N 456.481 3.316 0 40 JGAB COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5c(F)cccc5Cl)c4[nH]3)CC2)c1 1355325 UGTZTQCIWMLEMN-UHFFFAOYSA-N 496.930 3.384 0 40 JGAB CSc1nc2sc3c(c2c2nnc(S[C@H](C)C(=O)N4CCOCC4)n12)C[C@@H](C(C)C)OC3 1770000 MKJQFGBLTJITOQ-OCCSQVGLSA-N 493.680 3.498 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1OC 2122971 XGYDZBSEYGQZPQ-QGZVFWFLSA-N 459.882 3.127 0 40 JGAB biogenic Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 2159558 XBPODIBQTQBLLU-SFHVURJKSA-N 454.866 3.296 0 40 JGAB biogenic COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCC3)nnc12 3473541 VUULKVIIWAAMOG-UHFFFAOYSA-N 463.563 3.252 0 40 JGAB CCCCN(C(=O)CSc1nnnn1-c1ccc2c(c1)OCO2)c1ccc(C(=O)OCC)cc1 8443212 HKMWSOPDMKQALA-UHFFFAOYSA-N 483.550 3.493 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCc3c[nH]c4ccccc34)cc1O2 8765052 CAOYONRDBSKKIV-UHFFFAOYSA-N 475.545 3.252 0 40 JGAB biogenic O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 9096962 PHPRWVOROXKUHR-UHFFFAOYSA-N 469.485 3.249 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)n2)cc1 9129888 PHXYQBHXDORZIW-QGZVFWFLSA-N 478.574 3.252 0 40 JGAB Cc1cccc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 9283388 HFEUATNMLLNQCE-UHFFFAOYSA-N 452.960 3.467 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)NCc2ccccc2)n1C 9328079 AGUAUBWVZMLIOC-OAQYLSRUSA-N 481.578 3.079 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9438522 LUZLKIWXFVCPHV-UTKZUKDTSA-N 456.564 3.290 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 9866509 ZESORUVIGNCPMK-URXFXBBRSA-N 481.505 3.289 0 40 JGAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1 9954312 VVPZUQXLLBTJMP-QFIPXVFZSA-N 468.550 3.309 0 40 JGAB C[C@@H]1CCc2c(sc3nc([C@@H](C)OC(=O)Cc4n[nH]c(=O)c5ccccc45)[nH]c(=O)c23)C1 10914234 LNNVNVOCFIJKBR-VXGBXAGGSA-N 450.520 3.193 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2c2ncnc3ccccc23)c1 11246978 YGHKIZDHOORRGM-NRFANRHFSA-N 453.568 3.268 0 40 JGAB CSc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(N)c1-c1nc(-c2ccccc2)no1 12415737 WCYFANVDPYBUTL-UHFFFAOYSA-N 450.480 3.272 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)n1 12553046 MRMXNMBMKLQXDE-UHFFFAOYSA-N 477.550 3.143 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1 12604875 GDQRVBHDYHERBC-MRXNPFEDSA-N 459.593 3.185 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)nnc1N1CCOCC1 12635358 JVFNAMUHVCBDCO-UHFFFAOYSA-N 489.504 3.465 0 40 JGAB CCOC(=O)c1sc2ncn(CC(=O)N(C)Cc3c(F)cccc3Cl)c(=O)c2c1C 12766235 ODISOQKMPPEEIE-UHFFFAOYSA-N 451.907 3.394 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12860616 UGUDARKRHDQJMI-OAHLLOKOSA-N 465.978 3.301 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(Br)c1 12937687 LQAIXKKFECAOSN-UHFFFAOYSA-N 492.439 3.191 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 13015140 UBXOMHWDWPDKMM-UHFFFAOYSA-N 491.679 3.437 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccco4)c3C)C2=O)cc1OC 13039415 LMENEMCWXKKSOW-VWLOTQADSA-N 465.506 3.413 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1C 13129503 DQWMKNLLBUDAHN-DEOSSOPVSA-N 488.540 3.385 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495664 KWXZJTQXAWKARN-OAQYLSRUSA-N 478.553 3.441 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508759 QZADSUAAEMWMLY-XMMPIXPASA-N 461.497 3.108 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)n(C)c1 14801313 OAJZINSTSTWQDK-UHFFFAOYSA-N 461.506 3.065 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C(=O)N(C)C)c1ccccc1 17660311 CAKNZRXHZUVBEL-XMMPIXPASA-N 494.569 3.433 0 40 JGAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20006824 KRLCUHQHJPFRFB-QHCPKHFHSA-N 482.602 3.261 0 40 JGAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416341 KYCPTHCNOONGGE-UHFFFAOYSA-N 481.550 3.099 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2 22525071 IJGUPRKOBZXBSI-STQMWFEESA-N 452.573 3.082 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)CC1 22610356 PMJCKCXFBLOCKH-LBPRGKRZSA-N 450.326 3.378 0 40 JGAB CC(C)[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCCO2 22789618 FRVQOGPCUWLGPR-HHHXNRCGSA-N 498.599 3.057 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2sc(-c3ccccc3)cc12 23967648 HCPYDMZVYZBMKR-UHFFFAOYSA-N 480.615 3.299 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610487 RVFKYUWGKFXGDE-UHFFFAOYSA-N 450.988 3.249 0 40 JGAB biogenic COc1cc(COC[C@@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)cc(OC)c1OC 26781587 AAPYQDWOJNHFFJ-FQEVSTJZSA-N 464.990 3.374 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30939608 GPHRCMSSKDCILW-IBGZPJMESA-N 465.959 3.036 0 40 JGAB CCOc1cc2c(cc1COC(=O)c1ccc(OC)c(S(=O)(=O)NC3CC3)c1)O[C@@H](C)C2 32848758 YMLAAUSGMLEHKK-AWEZNQCLSA-N 461.536 3.215 0 40 JGAB CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 32930020 OSBWIFMMWLUOHX-GOSISDBHSA-N 461.540 3.172 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc(OC)ccc2[nH]c1=O 35315031 ZMVOPEZPSCLIPP-HSZRJFAPSA-N 483.590 3.022 0 40 JGAB O=C(CN1CCOCC1)Nc1c(Br)cc(Br)cc1Br 35323532 QONXBXHDMOCSMQ-UHFFFAOYSA-N 456.960 3.245 0 40 JGAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4ccccc34)NC2=S)cc1 39556605 JLBJUXUKFRUPBN-STZFKDTASA-N 478.574 3.065 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1C(=O)N1CCCCC1 44848736 KWKPFKHZZMEELC-UHFFFAOYSA-N 457.552 3.249 0 40 JGAB CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3cccnc3)=NN12 51329970 RTZMJPHDCMELFN-SFHVURJKSA-N 477.384 3.139 0 40 JGAB O=C(O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1 59449175 ZZTGYRWGOYAFML-UHFFFAOYSA-N 457.533 3.198 0 40 JGAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1ccc(Br)cc1F 67225631 RGEDKFAHYJLVRE-UHFFFAOYSA-N 491.346 3.187 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100750938 YYXJGWOZPDLZDS-KBAYWNPVSA-N 485.536 3.086 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC[C@H](Cn3nnc4ccccc4c3=O)CC1)CC2 101632490 FNFIZFYTXYHLSW-HDICACEKSA-N 462.550 3.200 0 40 JGAB COC(=O)c1cn(C(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c2ccccc12 222630794 SIXMFDZTRVTJBK-UHFFFAOYSA-N 480.926 3.205 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21 222982071 FHDNCWILUAUSCJ-QHCPKHFHSA-N 466.559 3.319 0 40 JGAB COc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(Cl)c2)no1)S(C)(=O)=O 223533936 FZCPKFVIMPHOKB-UHFFFAOYSA-N 478.958 3.261 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223881049 JXRYNRLNXUXFKX-LAUBAEHRSA-N 466.625 3.129 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224547008 MTLQMJYCDRQWQR-QHCPKHFHSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224965358 UWBKMMISWIQJQE-DEOSSOPVSA-N 487.666 3.238 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)cc1 225430958 QINOCZWNESPAAR-UHFFFAOYSA-N 462.959 3.119 0 40 JGAB Cc1ccccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1 257240237 HSRJBBBBQBKKON-UHFFFAOYSA-N 490.597 3.233 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257277461 NYBPXHUKRBVSGL-RXFWQSSRSA-N 469.532 3.067 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1OC 260843235 PPFZTHRIODSLIT-GFCCVEGCSA-N 474.630 3.097 0 40 JGAB O=C(c1ccccc1)N1CCN(C(=O)c2nc([C@H]3CCCN3c3ncccn3)n3ccccc23)CC1 306143798 YMYMJHCFQXRGPQ-JOCHJYFZSA-N 481.560 3.064 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)NC1CCCCC1 408557939 OXCOGKMCDIYLKB-UHFFFAOYSA-N 499.633 3.293 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(NC(C)=O)c2)C1 408584755 UNOBLRHXBCOGFL-OAHLLOKOSA-N 465.959 3.346 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408618925 GQHIPKNROXPYSE-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O 408653285 DYSDTZZZWCTIKZ-CQSZACIVSA-N 461.312 3.383 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3)C(=O)[C@H]2C1 408679821 HEBUQPWKMPMOPB-GOTSBHOMSA-N 473.529 3.257 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(C)c4ccccc34)c2=O)=N1 409040159 SPPPHMKELMIBLM-YJADQXIJSA-N 457.555 3.290 0 40 JGAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1 409146094 JFOCLSXLUFBYMW-CQSZACIVSA-N 492.345 3.485 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1cccs1 409166629 DKBBPTJBOUXUJR-FYXHJSOBSA-N 476.526 3.461 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1Cl 409238615 BCGAPRYKYDBZHS-UHFFFAOYSA-N 481.695 3.297 0 40 JGAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1 409378859 SOBIWUNQTUOYDC-QFIPXVFZSA-N 487.578 3.091 0 40 JGAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)cc2Cl)n1 517808007 DRGFCBVDXFYVDE-HNNXBMFYSA-N 489.985 3.182 0 40 JGAB O=C(Cc1cccc(F)c1)N1CCO[C@]2(C1)C(=O)N(CC1CCOCC1)C[C@@H]2c1ccccc1 585106870 KGSJYGOPVBNGMD-SQHAQQRYSA-N 466.553 3.018 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCn3ccnc3)CCO2)C1=O 643555942 GWUBANOALGQBKV-HHHXNRCGSA-N 482.625 3.305 0 40 JGAB Cc1cccc(C)c1OCC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643557315 RORBZXASQCYKOB-HHHXNRCGSA-N 466.578 3.201 0 40 JGAB CN(C)CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583358 AHVSEULDTRFLAD-UHFFFAOYSA-N 466.626 3.444 0 40 JGAB COc1cc(C)ccc1CN1CCCCCc2cc(C(=O)N(C)C)ccc2OC[C@@H](O)[C@@H](O)CC1 1615121501 OHWIKRUKKLFOQH-LOSJGSFVSA-N 484.637 3.425 0 40 JGAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccccn2)C(=O)N(C)c2ccccc2OCC1 2037980872 KXGZNMXLURFPRX-AREMUKBSSA-N 450.583 3.490 0 40 JGAB COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=NNN32)ccc1OCc1ccc(Br)cc1 936924 UZUPLRIVVYIACP-SFHVURJKSA-N 471.315 3.394 0 40 JGAB O=C(Cc1ccccc1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334714 UUFFAIAROXQIKH-SFHVURJKSA-N 462.941 3.165 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 1471240 OJIYJTPAHPHVOP-NRFANRHFSA-N 462.502 3.090 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1 2354943 LBERSECVYLVPHE-YDLHNXBPSA-N 451.910 3.088 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 2617638 KCOOUHLDBASCSR-JOCHJYFZSA-N 479.558 3.270 0 40 JGAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)c(OC)c1 2691017 MUIFBJUCUVUCIP-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC=C(c2ccccc2)CC1 2959444 MRVYZKYRTCSLOV-NHCUHLMSSA-N 453.589 3.296 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 3299464 WCWVTEXIQYLGNM-UHFFFAOYSA-N 495.513 3.345 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1 3481244 GNLHPTYYPJRIQW-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB O=C(NCCOc1ccccc1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3626417 SJMFCLHQAWPPAF-UHFFFAOYSA-N 480.586 3.107 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 6489333 CYZKXSKOGRBYBN-UBXANZILSA-N 468.962 3.460 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(N)=O)c(OCC)c3)C2=O)cc1 8451750 HQPNYAJXFHKCRC-UDWIEESQSA-N 499.545 3.023 0 40 JGAB COc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 8677632 COHWIFHOBRZJNA-OAQYLSRUSA-N 470.547 3.109 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 8692201 WNHFCJJXVJPNAK-NRFANRHFSA-N 491.569 3.439 0 40 JGAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 8750211 DEIAUSFDLORQBL-OAQYLSRUSA-N 477.605 3.085 0 40 JGAB NS(=O)(=O)c1ccc(CCn2c(SCCOc3ccccc3)nc3ccccc3c2=O)cc1 8750810 QAPZAXSPQZPBBZ-UHFFFAOYSA-N 481.599 3.458 0 40 JGAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1 9056840 XHEIINDUBRMMOT-QFIPXVFZSA-N 450.539 3.254 0 40 JGAB CN1/C(=C\C=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(C)(C)c2ccccc21 9097270 KUQZIBKSZUDILY-ZTMXFYETSA-N 485.566 3.325 0 40 JGAB O=C(Cn1nnc2ccccc2c1=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 9170020 IVQIVYMNXHHTIV-RMKNXTFCSA-N 454.486 3.309 0 40 JGAB C[C@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C(=O)Nc1ccc(Cl)cc1 9544380 AYJWYFYSYWBPQK-QKVFXAPYSA-N 461.927 3.214 0 40 JGAB CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2cccc(F)c2)n(C)c(=O)n3C)CC1 9561408 GGWNEFNPXKZHGC-UHFFFAOYSA-N 454.502 3.048 0 40 JGAB O=C(CCc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9745860 ZZWXVYPZJVRONS-UHFFFAOYSA-N 453.564 3.172 0 40 JGAB Cc1ccc(NC(SCC(=O)N2CCCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973281 RYTWFGSHAFUYFY-MRXNPFEDSA-N 458.584 3.112 0 40 JGAB COc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)c(OC)c1 10294884 XSQHARJITDXXPW-GOSISDBHSA-N 482.298 3.310 0 40 JGAB Cc1ccc(OCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(Br)c1 12758816 VAXASGCCGRVRSJ-HNNXBMFYSA-N 474.355 3.359 0 40 JGAB O=C(Nc1ccc(N2CCCC2)nc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 13005982 MEWNZKRSKWLEPB-QGZVFWFLSA-N 464.975 3.045 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1C 13057994 DGJOUTZRKJTQSQ-UHFFFAOYSA-N 450.564 3.462 0 40 JGAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1C 13503143 HHXDSXXARJOGLW-OAQYLSRUSA-N 487.553 3.134 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13509079 NYOGECPPLQWHOO-HSZRJFAPSA-N 481.553 3.165 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)Nc3ncc(C)s3)CC2)cc1 13691226 IEIZJCSNPPBXEJ-UHFFFAOYSA-N 450.586 3.133 0 40 JGAB CC[C@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712755 ACBFEMDTRJFJSJ-GOSISDBHSA-N 482.942 3.097 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 14241997 LCRNGZHXTVKSIQ-NRFANRHFSA-N 498.674 3.150 0 40 JGAB C[C@H](c1ccccc1)n1c(SCc2nc(N)nc(N)n2)nc2ccc(Br)cc2c1=O 14254583 RPZKKIFOJQJPGP-LLVKDONJSA-N 484.383 3.410 0 40 JGAB COc1ccccc1[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)c1nccn1C 15554107 NZHQMSWZHFWJFL-OAQYLSRUSA-N 463.925 3.456 0 40 JGAB CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1 15824896 SPPQSNZUTKYWAB-UHFFFAOYSA-N 475.528 3.491 0 40 JGAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16045627 NGMSRXKWMWYROA-NRFANRHFSA-N 488.997 3.292 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)sc2c1CCCC2 16689549 TZHOKTBMNBGMIM-UHFFFAOYSA-N 458.565 3.246 0 40 JGAB C[C@H](OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CC(=O)Nc2ccccc21 16993275 NSOURZAEMMTNNZ-NSBPVKJYSA-N 479.577 3.111 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)cc3)nc2O)cc1OC 17042097 TWYVYSQHPWUSFN-UHFFFAOYSA-N 475.548 3.071 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 18047301 UCUWOOJQSJFVTJ-RUZDIDTESA-N 497.592 3.108 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1 19856981 FGBVPWZWZMBVRK-UHFFFAOYSA-N 487.603 3.468 0 40 JGAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 19932773 MFLDILZCJIPQDY-AOHZBQACSA-N 463.688 3.145 0 40 JGAB COc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1Cl 22250161 VEDLRLRBPVCCBK-UHFFFAOYSA-N 475.350 3.040 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 22521521 WLLLCHOPIFUOMK-GOSISDBHSA-N 490.573 3.204 0 40 JGAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCN(C(=O)C(C)C)CC3)ccc2OC)cc1 23132141 PYEIWYJNMQOURZ-UHFFFAOYSA-N 487.622 3.435 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)cc1OCC 24648921 FRUFAWJWJXJFTQ-UHFFFAOYSA-N 494.596 3.333 0 40 JGAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 25340028 IMUIZWPORCQEGY-INIZCTEOSA-N 476.908 3.135 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)C2=O)cc1 31634549 GBXPRTJLYANJEH-RUZDIDTESA-N 459.506 3.164 0 40 JGAB Cc1nc2c(C(=O)NCc3ccccn3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616473 CMALXRYXMIHNNM-IBGZPJMESA-N 461.547 3.091 0 40 JGAB O=C(CCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 33250001 UUIATIBGYXQVAB-UHFFFAOYSA-N 466.485 3.347 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccccc1 33591392 PSTJWFAZDMQNIF-ZPBCLNFZSA-N 470.497 3.400 0 40 JGAB COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=S)N=C3O)cc2Br)cc1 33653290 XNYHRDMAVUDPTO-UHFFFAOYSA-N 490.335 3.230 0 40 JGAB COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)sc2c1CC[C@@H](C)C2 34875425 LYZCWKWZFZRTPB-MRXNPFEDSA-N 457.596 3.429 0 40 JGAB Cc1cc(C)cc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3NC=NN32)c1 38315102 NHBGSYJQCLZHML-KRWDZBQOSA-N 470.327 3.259 0 40 JGAB Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 40161658 XWUOGDMZBIOQFV-UHFFFAOYSA-N 469.563 3.155 0 40 JGAB C[C@@H](NCC(=O)NCCC(c1ccccc1)c1ccccc1)c1cccc(S(N)(=O)=O)c1 49597283 WMXWPGCFTYGMDZ-LJQANCHMSA-N 451.592 3.323 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1 57426731 YGYJIIJSSJYRHE-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB O=C([C@H]1CCCN(c2ccc(-n3cccn3)nn2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 62022783 SFNYGTHKPLBNMX-SFHVURJKSA-N 485.514 3.246 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)CC1 67208390 PLLCMMJQFAGHGF-UHFFFAOYSA-N 494.555 3.069 0 40 JGAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCCc1cccs1 67255514 OSLASRXIWBVUOW-UHFFFAOYSA-N 459.984 3.257 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2scc(-c3ccccc3)c12 84564657 DUMMIPQIEICBCI-UHFFFAOYSA-N 472.617 3.220 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)cc3Br)CC2)c(C)c1 89614334 DFZYXLNOADZWBO-UHFFFAOYSA-N 481.412 3.286 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]32)cc1 101175894 AWSYITBJHBBDFI-LWLMADIPSA-N 484.599 3.083 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1 102674428 ZOYUQBFSONYCKX-IYBDPMFKSA-N 480.521 3.040 0 40 JGAB Cc1c(OCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)ccc2c3c(c(=O)oc12)CCCC3 208170401 CNIUVGDERFOWJH-ZWKOTPCHSA-N 460.530 3.167 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222738369 GMMRFBXJGSQRCV-FQEVSTJZSA-N 473.639 3.256 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223656385 YYVAUEGQAUVYQP-FQEVSTJZSA-N 481.618 3.468 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 224109660 QWTQLSIYWCDBDF-LJQANCHMSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224196657 IWLNWSOCUSKQFH-NRFANRHFSA-N 489.638 3.103 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225460505 QYNNPACZPNGUFB-QGZVFWFLSA-N 466.003 3.048 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230839 ZZEXGAKMCXGTQY-GFXAMXPBSA-N 486.524 3.005 0 40 JGAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc3c(c2)OCO3)C1)N1CCOCC1 257227757 FQTDAYIPPLHZRM-SANMLTNESA-N 484.524 3.105 0 40 JGAB O=C(NCC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1)c1cncc(O)c1 257275620 NQDJWAXCHOFPAS-MRXNPFEDSA-N 454.914 3.155 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260720657 HDVBQKHAYQYPBI-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260779224 KBRASUIMMCCYLF-LJQANCHMSA-N 489.613 3.376 0 40 JGAB CCc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 260892805 DQSDBEBYJSMIEB-NRFANRHFSA-N 466.559 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260993064 CWWAZAUEPADBIY-ROUUACIJSA-N 480.030 3.438 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 408562435 ZZXCCNPGKXNTTJ-UHFFFAOYSA-N 492.041 3.488 0 40 JGAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)c(OC)cc1Cl 408596949 VFYBHDPCYBSERJ-AWEZNQCLSA-N 498.985 3.414 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(SC)cc1 408617751 JBSAROHKBHALQG-UHFFFAOYSA-N 488.635 3.406 0 40 JGAB COc1ccc(S(=O)(=O)NCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 409109239 ADAZMPRRVFQGTO-UHFFFAOYSA-N 452.838 3.293 0 40 JGAB COC(=O)C[C@@H](c1ccncc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524730555 NDWUEWFCSPIQAT-GKVSMKOHSA-N 464.474 3.419 0 40 JGAB biogenic CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccnn3)CCO2)C1=O 643556971 RWIPBTBCKCKPMW-AREMUKBSSA-N 466.582 3.122 0 40 JGAB COc1cc2cc(C)c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc2cc1OC 928295 WCFUYXTWYRYOMI-UHFFFAOYSA-N 455.536 3.230 0 40 JGAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)NC3CCCCC3)cc1)C(=O)C2 937638 OIYYHFBPPCMTJI-AOMKIAJQSA-N 468.641 3.435 0 40 JGAB CCOc1nc(NC(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nc(-c2ccccc2)n1 1075214 SKBAMYLEOORQQT-UHFFFAOYSA-N 483.428 3.346 0 40 JGAB CCc1cc(=O)oc2cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C(=O)OC)ccc12 2093160 DBOGDAOJZKZMNL-JOCHJYFZSA-N 460.486 3.342 0 40 JGAB biogenic CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)N1CCOCC1 2964426 IRLHGKUNRKPBTD-NHCUHLMSSA-N 462.575 3.258 0 40 JGAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1 3263161 GVRDUCCDVVFFCB-OAQYLSRUSA-N 450.516 3.478 0 40 JGAB aggregator CC(C)CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)[C@@H]1CCS(=O)(=O)C1 3426409 BADROXZZUOQEOI-LLVKDONJSA-N 456.775 3.475 0 40 JGAB Cc1ccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1S(=O)(=O)N1CCOCC1 9127711 GKGJVNZYAXGUMR-UHFFFAOYSA-N 454.548 3.432 0 40 JGAB O=c1c2ccccc2nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 9155513 ZKZLVDLZSPTEGZ-UHFFFAOYSA-N 497.598 3.351 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(F)c(F)c3)C2=O)cc1 9156325 LPIGJDQJJBQIGN-UHFFFAOYSA-N 481.455 3.416 0 40 JGAB CCCCn1c(=O)n([C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)c(=O)c2c1ncn2Cc1ccco1 9338290 WDMXESSHONKFIQ-KRWDZBQOSA-N 475.549 3.490 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 9463887 JKMRTVKXLVBTCL-DEOSSOPVSA-N 493.585 3.420 0 40 JGAB NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)CC1 9496271 NFMGTRZVJVMFKM-VWLOTQADSA-N 469.585 3.270 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(N2CCCC2=O)cc1 9502040 SCUPJOJQMVMXEL-UHFFFAOYSA-N 469.607 3.237 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nc(C)cs4)s3)CC2=O)cc1 9517918 WLWHPEHXRCCMMS-CYBMUJFWSA-N 488.620 3.334 0 40 JGAB CCCC[C@@H](Sc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)O 9517934 DMXMBNKKXYPHBS-SWLSCSKDSA-N 464.569 3.274 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)c1 9584420 UKVZUYBHZRLTEG-UHFFFAOYSA-N 478.574 3.328 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1 9586940 XBXOEJNHQOPOCG-UHFFFAOYSA-N 452.532 3.323 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)cc1 9700616 PLRKEEITLUPGND-UHFFFAOYSA-N 496.516 3.072 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9708504 LPFMCKZEJRACRJ-UHFFFAOYSA-N 478.636 3.122 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1 9723207 KQEPXKYGAHBFNI-QFIPXVFZSA-N 457.596 3.047 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851768 VLQPWPJNLGHUDP-UHFFFAOYSA-N 491.983 3.429 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1C)c1ccc(C)cc12 9925806 VGAWRHYDDZVKBH-DEOSSOPVSA-N 466.563 3.274 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)cc1C(=O)N1CCCCCC1 10544088 GRMOVICAMAOBSD-BGYRXZFFSA-N 465.660 3.358 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2)cc1 11196723 OHEWNKWOGNUMAP-UHFFFAOYSA-N 493.614 3.299 0 40 JGAB CCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OC1CCCCC1 12137698 ZGWHJWSXJDSWKC-KRWDZBQOSA-N 467.360 3.054 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(S)nc2c1 12416143 JPHPOGVEHJCMIM-UHFFFAOYSA-N 494.617 3.033 0 40 JGAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1nc2ccccc2s1 12689145 TVHGTQHOATVZTK-SFHVURJKSA-N 475.567 3.434 0 40 JGAB CN(C(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)[C@]1(c2ccccc2Cl)CCCCC1=O 12749381 AUBBZSCYJOMVEO-QKKBWIMNSA-N 498.026 3.214 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3OC)cc2)CC1 13074002 HCVMUITVRPINPU-UHFFFAOYSA-N 495.601 3.145 0 40 JGAB CN(CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)S(=O)(=O)/C=C/c1ccccc1 13110062 GJTWDALNSOGZIO-CZIOWHBQSA-N 456.564 3.444 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2NC1=O 13113383 OXKAFXDLIFRDJI-QGZVFWFLSA-N 465.531 3.236 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 13114280 ATWJXGMJFUYGBB-UHFFFAOYSA-N 466.513 3.406 0 40 JGAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccccc3C)n2CC)s1 13956238 CVOLWNFRGZQJFU-ZDUSSCGKSA-N 459.601 3.321 0 40 JGAB C[C@@H](C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 14760467 QVYGXKDOBWKSEG-DJJJIMSYSA-N 491.327 3.121 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1 16202076 ULTJXFCNTXRHBO-UHFFFAOYSA-N 452.580 3.084 0 40 JGAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21 16840257 XQBULJRAUNVNTP-UHFFFAOYSA-N 477.561 3.262 0 40 JGAB Cc1ccc(S(=O)(=O)N(c2cccc(-n3cnnn3)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1C 17043997 KUCLXYHZPAHXRH-UHFFFAOYSA-N 497.602 3.480 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccccc1Cl 19855549 WIWNHCVUUPZUHG-UHFFFAOYSA-N 464.712 3.349 0 40 JGAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 20049307 IKQPKNJVOAVUAR-HXUWFJFHSA-N 462.568 3.129 0 40 JGAB CCOC(=O)C1=NO[C@@H]2COC3(CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)OC[C@H]12 20218860 FQVUCPAGJQKIMR-GXTWGEPZSA-N 463.840 3.031 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1cccc(F)c1 20308389 AWXCDNCSEJNJNA-JOCHJYFZSA-N 452.482 3.208 0 40 JGAB CN1CCc2c(sc3nc(NCCCN4CCOCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1 20357773 PBSAWQHWKJUXER-UHFFFAOYSA-N 474.030 3.223 0 40 JGAB COc1ccccc1[C@H]1CC(=O)c2cnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2C1 20555711 YCCVBCSZRZTIDM-LJQANCHMSA-N 472.545 3.449 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1CCN(c2cc(Cl)ccc2C)CC1 21849642 FFQACODCOFYVOC-GOSISDBHSA-N 479.046 3.356 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 22227816 QUKWVTYDJFFDOM-UHFFFAOYSA-N 451.397 3.201 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22309050 LGWRKKIMNNPATR-KRWDZBQOSA-N 490.578 3.302 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 22931116 BNDXRHMMOGTZEY-MUUNZHRXSA-N 470.573 3.317 0 40 JGAB Cc1nc(-c2ccc(CCNC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)cc2)cs1 23187746 NRPUCFJDPIZOFF-UHFFFAOYSA-N 470.620 3.273 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCn1nc(C)cc1C 23246741 OOIYODIFRCESOD-KRWDZBQOSA-N 493.482 3.413 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1 23909205 WCADVXCPDPOMBM-NRFANRHFSA-N 472.501 3.049 0 40 JGAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc(CN2CCOCC2)cc1 23958390 YDTYZFPWWAEMKS-UHFFFAOYSA-N 453.627 3.248 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(OC[C@H]4CCCO4)c3)CC2)cc1 26361841 AVVCGBFHIPGOEF-JOCHJYFZSA-N 458.580 3.136 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1OC 30754920 ZAFTZSJANIIOFL-UHFFFAOYSA-N 466.987 3.215 0 40 JGAB CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(Br)c1OCC(N)=O 32790202 YWRGYOWCBGZTDA-RIYZIHGNSA-N 474.311 3.266 0 40 JGAB COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C 32910739 DZFOQEVMTYBLOT-LIRRHRJNSA-N 468.959 3.222 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)NC[C@@H](c3cccs3)N3CCCC3)CC2=O)cc1OC 36063147 LNWUZIYTNWMTET-UXHICEINSA-N 471.623 3.110 0 40 JGAB Cc1cc(NC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)ccc1Br 40013477 INEMZDIYNWGQCH-QGZVFWFLSA-N 450.358 3.459 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c1 40149863 ZRIZRRCHBZFVDO-UXHICEINSA-N 479.643 3.220 0 40 JGAB C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698553 VIZYDUOKYBXQIL-RDPSFJRHSA-N 491.679 3.398 0 40 JGAB Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C 100603554 UUKIXNLGKBWLGL-MBIDVBTESA-N 457.526 3.448 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100984297 GHLLTJIPPGRMIO-DPPJIKRNSA-N 484.552 3.466 0 40 JGAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)C1 107495822 NUDPCSPTVCOQQN-JBACZVJFSA-N 494.979 3.318 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222536035 VCPMTMUKUVREII-KRWDZBQOSA-N 494.997 3.494 0 40 JGAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)ccc1C 223170465 ZUTLHDGMQPDKMC-UHFFFAOYSA-N 480.340 3.415 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)s1 223385460 ZLUNSSPTYQSFHZ-UHFFFAOYSA-N 478.577 3.165 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224066144 QEUSSUFCBIHEIG-QGZVFWFLSA-N 499.555 3.067 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1 224503861 DMLNPKXVEIIBKY-UHFFFAOYSA-N 457.596 3.006 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224506723 DINMUPVATHEYDS-JOCHJYFZSA-N 462.015 3.405 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)ccc21 225030431 QEDDICZWVZHLOD-UHFFFAOYSA-N 460.364 3.312 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225081130 QEOYFNUNJQFCFF-QFIPXVFZSA-N 459.612 3.095 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1N1C(=O)CCC1=O 225367616 DIEPAFXFACLXQB-UHFFFAOYSA-N 493.541 3.079 0 40 JGAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1ccc(OC)cc1 226073669 VZJGYIWVYXOMDY-UHFFFAOYSA-N 472.567 3.442 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3ccccc3)CC2)CC1 257229039 FWLXRGRTGNWLIG-UHFFFAOYSA-N 453.558 3.291 0 40 JGAB COc1cccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 260895053 HSFWOKIRYHVPRJ-LJQANCHMSA-N 459.612 3.152 0 40 JGAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC)CC2=O)cc1 408581321 SJKPOPYQWHUQLP-MRXNPFEDSA-N 488.382 3.436 0 40 JGAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 408586843 CEGVQCFMDCSKIP-UHFFFAOYSA-N 491.613 3.474 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 408595828 OZQXCYHFDUHFLG-UHFFFAOYSA-N 487.557 3.424 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 408620943 KMJKWDBNGUCOHO-QGZVFWFLSA-N 499.555 3.428 0 40 JGAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408663168 LRCLJYIFSAGSLC-UHFFFAOYSA-N 484.505 3.187 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)c(Cl)c1 408670846 YGOWIAHNPWRHII-LSLOVBDISA-N 483.746 3.005 0 40 JGAB CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O 408703211 OPLCVCSZYUMRIA-UHFFFAOYSA-N 495.601 3.068 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1 409364048 WARAYNOTSBESDG-FMIVXFBMSA-N 499.980 3.316 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@H](C)N)C(=O)O 2037879930 XYEVPVWGOSBPRP-RDAXPCIFSA-N 490.000 3.023 0 40 JGAB CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCN(c2ncccn2)CC1 1341187 DJPUZXWUCHKFIO-UHFFFAOYSA-N 459.554 3.401 0 40 JGAB CCCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(S(N)(=O)=O)ccc21 3350827 DRZFJAOBMHRZHA-UHFFFAOYSA-N 458.609 3.161 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)cc1 6137877 XOYICGQGLBPLMT-PKOBYXMFSA-N 485.606 3.184 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Br)cc2)NC(=O)N[C@H]1c1ccccc1 8603803 JSUAKVYEMYMPIL-SFHVURJKSA-N 479.352 3.094 0 40 JGAB CC(C)(C)c1cc([C@H]2COC(=O)COCCOCC(=O)OCCOCCO2)cc(C(C)(C)C)c1O 8665702 NEUCTMQXHTUDCQ-OAQYLSRUSA-N 496.597 3.195 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2ccc(C)cc2)CC1 8723440 TXZLTNRQFAOHJF-UHFFFAOYSA-N 472.655 3.349 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(OC)cc2)cc1 8994766 DEHMHYSGPVLESG-UHFFFAOYSA-N 476.533 3.167 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 9108622 WGBDCNYTDUYXSV-ZRNYENFQSA-N 469.419 3.311 0 40 JGAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1 9291617 HDQFQLAMFINAJS-MRXNPFEDSA-N 493.951 3.081 0 40 JGAB COC(=O)c1ccc(OC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 9371820 WRHTWFUZCLDJPI-MQSUGXTHSA-N 467.477 3.271 0 40 JGAB CCn1c(COC(=O)CCOc2cc(C)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9468429 UXMLIMSFZQXWCY-UHFFFAOYSA-N 459.568 3.436 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9494413 QXXHRPNPFABZMZ-SFHVURJKSA-N 468.513 3.246 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-n2ccnc2)cc1 9519997 YMOWILPJDUEZDB-KRWDZBQOSA-N 450.520 3.435 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccccc23)C(C)C)c1 9613003 XILQHQZULHAUMV-DEOSSOPVSA-N 498.649 3.312 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9715603 REIYLWBDAMHKIA-KPKJPENVSA-N 491.573 3.168 0 40 JGAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc(Cl)cc1Cl 9765682 YSLKGCVHYKXHEA-ZDUSSCGKSA-N 490.434 3.379 0 40 JGAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N[C@@H](CC)CO)c3)nn12 9942645 WCLFGTCHMHMBHP-KRWDZBQOSA-N 453.568 3.255 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(Cl)cc2)cc1 10450094 IVHIHSBVOXWFCI-UHFFFAOYSA-N 466.003 3.146 0 40 JGAB O=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)NCCc1ccc2c(c1)OCCO2 11668361 QPFGBJVOEJGSHY-UHFFFAOYSA-N 455.438 3.285 0 40 JGAB CCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 11691765 PVCKRXDGCPPNLP-QKLQHJQFSA-N 454.470 3.215 0 40 JGAB Cn1c(CCC(=O)N2CCc3sccc3C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12213795 QKROBKUAEGGGEA-UHFFFAOYSA-N 472.636 3.327 0 40 JGAB COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 12361635 ZNTZWRCJUVZPFN-QHCPKHFHSA-N 455.536 3.258 0 40 JGAB COc1cccc(/C=C/C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)c1 12391143 SURAENQSVXIRKI-ZHACJKMWSA-N 464.591 3.244 0 40 JGAB COc1cccc(CNC(=O)CN2C(=O)N(c3ccc(C)cc3)S(=O)(=O)c3ccccc32)c1OC 12414833 MDFUVUUVEKGUJV-UHFFFAOYSA-N 495.557 3.464 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCO3)c2)c1 12584923 VZOMUXXJFXVQTA-OAHLLOKOSA-N 453.358 3.467 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2OC)N2CCCC2)C(C)C)cc1 12746530 NIWDCNPGURNOKU-UPVQGACJSA-N 453.583 3.412 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12849794 UENNXGOLBDQBOF-UHFFFAOYSA-N 484.043 3.355 0 40 JGAB COc1cc(CCC2CCN(CC(=O)NCC(=O)Nc3ccc(F)c(F)c3)CC2)cc(OC)c1 12977535 FUKVGTFZVNNPSV-UHFFFAOYSA-N 475.536 3.382 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)c(F)c1 12986126 WHTDKIJQGCVALU-AWEZNQCLSA-N 466.506 3.014 0 40 JGAB CCOc1ccccc1-c1nnc(SCC(=O)NCc2ccccc2CN2CCOCC2)o1 13006429 SQQDOJBZEGTTJP-UHFFFAOYSA-N 468.579 3.376 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O 13075115 WJBXJDPCUIREOQ-MRXNPFEDSA-N 462.549 3.472 0 40 JGAB CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)cc(OCC)c1OCC 15654391 JHOGQYHMQRVWNM-GFCCVEGCSA-N 450.513 3.227 0 40 JGAB C[C@@]1(NC(=O)c2ccccc2SCC(=O)Nc2ccccc2OC(F)F)CCS(=O)(=O)C1 16044529 PTYGOOSAXQDXJQ-OAQYLSRUSA-N 484.546 3.326 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)c(OC)c1 16215524 GSKXAROOSNKAQE-UHFFFAOYSA-N 461.309 3.010 0 40 JGAB O=C(CSC(=S)N1CCCCC1)NC(=O)Nc1ccc(I)cc1 16428348 IIVCZQGMMUWELM-UHFFFAOYSA-N 463.366 3.443 0 40 JGAB N[C@H](CCCNc1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(Cl)c2)n1)C(=O)O 16523926 WQRROZHZJANERX-GOSISDBHSA-N 464.917 3.044 0 40 JGAB CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1ccco1 18270869 FZANWCNGQMQJME-OAQYLSRUSA-N 456.495 3.370 0 40 JGAB CCCN1CCN([C@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 19503433 FCRGHQZZXXUGIJ-JOCHJYFZSA-N 467.618 3.175 0 40 JGAB CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19529490 VFJSIKAHAMNZQK-TVQWTUMOSA-N 486.524 3.310 0 40 JGAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCCCN3CCOCC3)n2)cc1 19894396 LCZZUAWKCDQWFO-UHFFFAOYSA-N 484.544 3.492 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 20005596 NBIXIWWXAIRDML-JOCHJYFZSA-N 482.558 3.435 0 40 JGAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCCN1CCOCC1 20410966 BODUHVQGQAWZQY-FTJBHMTQSA-N 486.616 3.160 0 40 JGAB biogenic O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[C@@H]2CCCC[C@@H]2C1 21905552 AZWJIBGYAOQMFU-RBUKOAKNSA-N 450.601 3.335 0 40 JGAB COc1ccc([C@@H](CNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCCC2)cc1 23818794 JCHLPXMCMACVFI-HSZRJFAPSA-N 466.582 3.088 0 40 JGAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 29714543 JPUFVCXSKHHZDX-UHFFFAOYSA-N 471.604 3.311 0 40 JGAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 30923333 COFRBCJTYDQOCA-UHFFFAOYSA-N 491.516 3.295 0 40 JGAB C[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)cc1 32928073 SLSFWUKHDYCSQI-RORWEDLISA-N 455.580 3.187 0 40 JGAB Cc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)c3)n2)cc1 33293133 RSCKWXIGCCUQBK-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1CC(=O)N1CCc2ccccc21 33775976 UQEIYXIPQYPZBX-MOQMDXHLSA-N 481.017 3.377 0 40 JGAB CCOC(=O)Cn1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c2cc(Br)ccc21 39556570 PYCZKSUNTDJTOJ-PXNMLYILSA-N 450.358 3.387 0 40 JGAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cn(C3CC3)c12 43746794 GUOOZKMOKOMTOP-KGLIPLIRSA-N 467.472 3.044 0 40 JGAB biogenic COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 63366330 UAKCPQREFBVLJZ-ROUUACIJSA-N 455.363 3.016 0 40 JGAB CC(=O)NC1(c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CCCCCC1 71823357 OFTPQJDLQHLJOT-UHFFFAOYSA-N 467.614 3.469 0 40 JGAB CCOc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2nc3ccccc3s2)cc1OCC 72296356 DHHZHKQCRPBKNN-UHFFFAOYSA-N 463.581 3.031 0 40 JGAB COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CN2CCOCC2)c1 95115971 IWIBOERACQGWQI-OAQYLSRUSA-N 458.356 3.468 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2[C@H](C)N[C@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C1=O 100164819 RJHHXLKNASKUTO-MTYISBOSSA-N 485.515 3.374 0 40 JGAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 100922488 IVPGAULDPUIBKM-ACRKZRDJSA-N 498.626 3.409 0 40 JGAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccccc1)c1ccc(F)cc1 101343133 AQLPQJINIGJQOO-HXUWFJFHSA-N 478.427 3.233 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222426452 MZGKCCUXFAGRRZ-QFIPXVFZSA-N 473.639 3.401 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222463458 QPMFSDYRLYPODW-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223101796 DVJICEAKIJOEDT-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)s2)cc1 223132578 GDBGVBFAJMDPGD-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223769670 DYQOBKXFWLYHOU-IBGZPJMESA-N 489.613 3.376 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)cc1Cl 224052916 CVZSHMQLRMKQCC-UHFFFAOYSA-N 458.939 3.229 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224086807 CIVWNNNYBHUNEO-GOSISDBHSA-N 480.030 3.296 0 40 JGAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224230028 HXKRDVUYVZLUKC-XMMPIXPASA-N 466.559 3.288 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224528521 RUEOMRJACJEGAM-JOCHJYFZSA-N 489.638 3.022 0 40 JGAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224580901 MRWMTKBRNLAXLU-JOCHJYFZSA-N 498.020 3.172 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224643824 RRTYVQJPBYCRDA-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224715823 RFZNSWBWWDPDHB-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225407375 HKDSRMNUPSYTOV-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225542120 SQQFVBOUJPVZKD-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CO[C@@]1(COc2ccc(C)cc2)CCCN(CC(=O)NCc2nc3ccccc3n2C)CC1 257296606 RDNKYZCVMVKYHL-SANMLTNESA-N 450.583 3.448 0 40 JGAB Cn1cc(-c2cccc(C(=O)N3CCN(Cc4ccccc4)C[C@H](Cc4cnccn4)C3)n2)cn1 257328339 XFEVVYOSNDHQAB-QFIPXVFZSA-N 467.577 3.089 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 261012137 UNPUWFNCPQDOJB-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2C)c1 408596071 OCSRUCAXNAUPPX-HNNXBMFYSA-N 497.577 3.222 0 40 JGAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 408615422 QGFDSQQNYGUTPR-HSZRJFAPSA-N 471.557 3.360 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408704131 XWOSTCWMOGFGNC-UHFFFAOYSA-N 479.986 3.143 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1O 409203617 ZIMGZKWVHLFORR-OVCLIPMQSA-N 478.274 3.224 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)N1CCO[C@H](c2ccccc2Cl)C1 508099030 CQPCSNVANVYHDL-NRFANRHFSA-N 466.003 3.451 0 40 JGAB O=C(Nc1cccc(Cn2cncn2)c1)[C@H]1CCC[C@@H](C(=O)Nc2cccc(Cn3cncn3)c2)C1 620696109 VUHGRVWODVXHQW-SZPZYZBQSA-N 484.564 3.350 0 40 JGAB O=C(Cn1cncn1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570137 MHITXOIJWUWSHK-UHFFFAOYSA-N 451.615 3.404 0 40 JGAB O=C(c1ccc2nn[nH]c2c1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575639 VPMYDKPMQWIWRL-UHFFFAOYSA-N 463.582 3.238 0 40 JGAB COc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 896114 FLEYZMXLQWKEJG-UHFFFAOYSA-N 470.595 3.315 0 40 JGAB COc1ccc(-c2ccc(-c3nnn(CC(=O)Nc4ccccc4N4CCOCC4)n3)cc2)cc1 932053 NTKPCOHRLDEQSO-UHFFFAOYSA-N 470.533 3.491 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 1375463 WPMPXCUNUVAPCE-OAQYLSRUSA-N 478.553 3.441 0 40 JGAB CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccs3)c(=O)n21 2348332 USVQNESAEIRHMI-MTGKDYNDSA-N 484.599 3.267 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(O)n2)cc1Cl 2693285 QNLLSCSPKUEKQD-UHFFFAOYSA-N 465.940 3.408 0 40 JGAB Cc1ccccc1OCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3234818 SJJIPLSKGMMIJY-UHFFFAOYSA-N 452.429 3.411 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)[C@@H]1CCCN1C(=O)c1cccs1 3377510 LYZMKHZEBFGANO-CQUHBBLWSA-N 473.551 3.345 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 3531103 OMODFTCPYOATLQ-QGZVFWFLSA-N 477.011 3.292 0 40 JGAB COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)c1 8438133 BIZJOYWPYXNNCC-FNUHDPNESA-N 466.534 3.335 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)Cc2ccccc2)ccc1C 8710312 MUXDVTFAWAVYAF-UHFFFAOYSA-N 467.547 3.102 0 40 JGAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21 8807512 AAVRSODREYNYPR-UHFFFAOYSA-N 479.027 3.335 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1 8995028 AGTLTOWMMIEGEI-VWLOTQADSA-N 468.598 3.487 0 40 JGAB CCOc1c(Cl)cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 9126100 JTVQEYILFSALCJ-UHFFFAOYSA-N 473.913 3.341 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(C3CCCCC3)n2N)NC(=O)N[C@H]1c1ccccc1 9127819 DXWDHALYPKGKPU-SFHVURJKSA-N 456.572 3.003 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3C/C=C/c2ccccc2)n(C)c1=O 9291715 WDCLRULXEODVNP-RMKNXTFCSA-N 460.925 3.025 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)n2N)cc1OC 9316184 CMXZWDRKLFIUDI-UHFFFAOYSA-N 479.566 3.209 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9379244 NQEXUGKYVYKJKI-HXUWFJFHSA-N 488.997 3.373 0 40 JGAB CCCCn1c(SCC(=O)NC(=O)NC2CCCCC2)nc2cc(C(=O)OC)ccc2c1=O 9397932 JZVOTGRAPJZGMN-UHFFFAOYSA-N 474.583 3.234 0 40 JGAB C[C@]1(CSc2ccccc2C(=O)OCCOc2cccc(Br)c2)NC(=O)NC1=O 9441951 XRDWXMPYUIITJY-HXUWFJFHSA-N 479.352 3.375 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(C(F)(F)F)cc1 9510075 MQWWYZPMKNFCGY-ZDUSSCGKSA-N 458.458 3.448 0 40 JGAB COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C 9519232 ZGFKSCCBFMURRR-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1Cl 9530000 DDMADSXYZHEXBF-WBVHZDCISA-N 451.957 3.281 0 40 JGAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(N(C)S(C)(=O)=O)cc4)cs3)ccc21 9670376 IBOHFSOYFUAAII-UHFFFAOYSA-N 456.553 3.223 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1 9689867 JKJITGIFJYNNQB-KRWDZBQOSA-N 495.026 3.368 0 40 JGAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9951348 JYGVQIFJUOUNDO-UHFFFAOYSA-N 477.970 3.061 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(SCc2ccccc2)ns1 9985533 YXTRQNISAFEQCN-QGZVFWFLSA-N 460.606 3.155 0 40 JGAB CCOC(=O)C1=C(CN2CCCc3c(C(=O)NC(C)C)cccc32)NC(=O)N[C@@H]1c1ccco1 10134050 ZOXQOJQEHWIMOZ-JOCHJYFZSA-N 466.538 3.042 0 40 JGAB COc1ccc2nc(N3CCN(C(=O)CCCS(=O)(=O)c4ccccc4)CC3)sc2c1 10218398 TWYUDUVWZZHCIR-UHFFFAOYSA-N 459.593 3.208 0 40 JGAB C[C@@H](C(=O)Nc1cccc(Br)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11073767 ZFVVNYBFSJLQTB-CABCVRRESA-N 473.371 3.472 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1 11337445 JWDCZKWJFFZQSQ-AWEZNQCLSA-N 472.398 3.331 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 11867003 DFYOCNLGJAWXMD-LYZGTLIUSA-N 498.620 3.483 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)cc1NC(=O)c1ccccc1 12508136 ZBHZKXSSMBYFSK-UHFFFAOYSA-N 469.475 3.191 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 12754877 XJMVKNHSSXEJEI-QHCPKHFHSA-N 470.529 3.419 0 40 JGAB CN(CCOc1ccccc1)CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 12791082 IVTHVTOWMMFEBL-UHFFFAOYSA-N 452.418 3.166 0 40 JGAB O=c1c2ccc(Cl)cc2nc(SCc2nnnn2-c2ccccc2)n1C[C@H]1CCCO1 12903102 RJXMZKUILREIPA-MRXNPFEDSA-N 454.943 3.497 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1 12972055 GLNJBNQTCHUASQ-SFHVURJKSA-N 450.601 3.119 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2)C1 13075304 NZIFNXUWNUFENP-IAGOWNOFSA-N 461.559 3.203 0 40 JGAB CCN(CC)C(=O)[C@H](c1ccccc1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 13164969 JFUKQZKCCRIZOZ-OFVILXPXSA-N 451.523 3.225 0 40 JGAB CC[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713907 IHIRFXIPTJFYSB-DDVUFSRBSA-N 455.624 3.397 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 13941634 BGGDZPUFOUWOEX-WXUIRWOTSA-O 479.354 3.474 0 40 JGAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1C 14141764 JVTZUQIXHDYJBM-OAHLLOKOSA-N 453.568 3.182 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 14413693 JHLGHDBZALAXDY-UHFFFAOYSA-N 462.015 3.398 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 16352171 SIBBKZMDHACPKI-NRFANRHFSA-N 450.539 3.277 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)CC1 16690243 QQVVZUGTQYQCHS-GOSISDBHSA-N 459.572 3.321 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 19818352 FWNBKOCPKOOYCT-FGZHOGPDSA-N 497.548 3.214 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 19818534 RRPHZHNYCUWKBK-PKTZIBPZSA-N 497.548 3.214 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)ccc1F 20416237 HGWTWBWFWPEASJ-UHFFFAOYSA-N 499.540 3.412 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccccc3C(=O)c3ccc4c(c3)OCCO4)nc2s1 21604473 XPMNCWDKWJMDEE-UHFFFAOYSA-N 477.498 3.073 0 40 JGAB CC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1 23126109 SSZBIVHPFBGHMJ-UHFFFAOYSA-N 471.920 3.371 0 40 JGAB CCCN(CC1=C(C(=O)OCC)[C@@H](c2ccco2)NC(=O)N1)Cc1nnc(-c2ccco2)o1 23990007 RCZXHIRGHIQOTL-LJQANCHMSA-N 455.471 3.006 0 40 JGAB COC(=O)C[C@@H](NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O)c1ccc(C)cc1 24970871 UWVJEFFBNOULTQ-UXHICEINSA-N 454.548 3.133 0 40 JGAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)ccc1OC(C)C 30858891 ALLRWAJTRZZRPT-KRWDZBQOSA-N 452.598 3.261 0 40 JGAB O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccc(F)cc2)CC1 33325385 LBKLHXDFHUBQDL-GOSISDBHSA-N 474.583 3.073 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)o1 33653706 HZTOLYPMRBEBAS-YVLHZVERSA-N 450.403 3.426 0 40 JGAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 33936988 VDLXWFDXMRBDOO-FYYLOGMGSA-N 478.553 3.449 0 40 JGAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)no1 35362446 ICVULQCJHKJVGN-UHFFFAOYSA-N 486.619 3.464 0 40 JGAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 36339821 APQYJHKUJPIBAB-DEOSSOPVSA-N 486.569 3.441 0 40 JGAB Cc1cc(NC(=O)CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)[nH]n1 44598956 LBQUXTANCABUCV-UHFFFAOYSA-N 461.555 3.096 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641230 HLBNVOYFGKDLJG-DEOSSOPVSA-N 492.580 3.332 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1 58312881 BDSGMXLTBQKKPZ-JBYIUTFZSA-N 450.023 3.442 0 40 JGAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1cc(Cl)ccc1OC 64817615 WRRMXONHVITOIL-UHFFFAOYSA-N 495.967 3.231 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc(OC)c1OC 67218587 IHVPXDCGMOKKGL-UHFFFAOYSA-N 495.557 3.495 0 40 JGAB COc1ccc([C@@H](C)NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1 67300764 MTMHGEXQODIWDH-OAHLLOKOSA-N 455.942 3.293 0 40 JGAB Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1 67338086 SKFOHUHBAATLHW-UHFFFAOYSA-N 481.622 3.417 0 40 JGAB CCn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338366 QBWGHAXIMPPOPM-UHFFFAOYSA-N 473.643 3.047 0 40 JGAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102811162 TVPJJCKVEBUKCR-SLUIBLPYSA-N 480.542 3.346 0 40 JGAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@H]2C(=O)N1c1ccc(F)cc1 102819945 GGPQCHVNGRHCAI-HZPDHXFCSA-N 471.246 3.132 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102876438 GVAYUJORXKZPMY-PMECCGAFSA-N 495.601 3.414 0 40 JGAB CC(C)Oc1cccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 113965667 CAEOBYVVHXDTDA-UHFFFAOYSA-N 462.568 3.108 0 40 JGAB COc1ccccc1N1CCN(c2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)CC1 217528248 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Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2cccc(C)c2)cc1 408618554 KXKRDIPEQLBNQC-UHFFFAOYSA-N 478.574 3.328 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1C 408660583 URVCEIPCLCIDLD-AWEZNQCLSA-N 478.332 3.285 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc(C(=O)OC)c1 408677311 CJHNAPJIIYSINM-UHFFFAOYSA-N 482.942 3.098 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)c1ccccc1 409149157 YGOXALVOTTWAQU-UCQKPKSFSA-N 489.553 3.419 0 40 JGAB O[C@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585274353 JIFQFBCQUVNXAA-VWLOTQADSA-N 455.530 3.134 0 40 JGAB COc1ccccc1N(C)CCC(=O)N1CCN(C)CCCN(C(C)=O)c2ccccc2C1 643554763 ZTFJLHAFEQMBOL-UHFFFAOYSA-N 452.599 3.239 0 40 JGAB COc1ccc([C@@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)cc1 1547139009 YKYOCGHVCRMXQD-TZIWHRDSSA-N 462.502 3.254 0 40 JGAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(F)c(F)c1)C2 1549166219 BOWRNQDSZLDLOL-JOCHJYFZSA-N 467.516 3.430 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1 919776 KHNZNSYGDVRCOW-UHFFFAOYSA-N 467.555 3.136 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2134177 XUZQJTFOHGPVPY-OAGGEKHMSA-N 466.513 3.092 0 40 JGAB biogenic COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 4400723 BFMJGDUDGRURIH-DEOSSOPVSA-N 491.573 3.233 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1 4791485 ZVXTVMXJNMLGHC-UHFFFAOYSA-N 498.583 3.141 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cc(C)ccc1OC 6631750 CLCDGNCHOSNUEF-IBGZPJMESA-N 480.569 3.429 0 40 JGAB COc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)n2CC(N)=O)cc1Br 8706065 QBNZYLRJPRSGBI-UHFFFAOYSA-N 475.368 3.485 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)cc1OC 8749365 DOEPULDAVRGFGB-UHFFFAOYSA-N 471.535 3.448 0 40 JGAB Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)cc1 8934422 XLNPZBXGXBAOKE-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2ncsc2c1 8938011 RPXWALWWIBXPEQ-UHFFFAOYSA-N 495.582 3.139 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnnn1-c1ccccc1 9090928 HKWFKSUOXFJMSV-UHFFFAOYSA-N 484.582 3.027 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2)c1 9129856 QAXVOJMHGGDAEL-UHFFFAOYSA-N 490.545 3.001 0 40 JGAB CCN1C(=O)N(CC)C(=O)C2(Cc3c(Cl)cccc3N3CCN(c4ccccc4)C[C@H]32)C1=O 9348338 VNUQCZHAWFPXFV-NRFANRHFSA-N 466.969 3.408 0 40 JGAB C[C@H](c1nnc(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)N(C)C 9368571 WHRLLZDLAUUTEE-APWZRJJASA-N 485.585 3.420 0 40 JGAB CCCC[C@H](OC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)C(=O)Nc1cc(C)on1 9377009 CLPXQCUCQNOALO-SFHVURJKSA-N 451.545 3.368 0 40 JGAB CN(C)S(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)ccc1Cl 9510165 DSXWJWWOJZOERB-UHFFFAOYSA-N 487.770 3.396 0 40 JGAB COC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C 9584301 DBFMOVDSSUKQGK-MRXNPFEDSA-N 474.608 3.455 0 40 JGAB CC(CC(=O)N1CCN(c2ccccc2F)CC1)CC(=O)N1CCN(c2ccccc2F)CC1 9721020 DCKLPLFGNDDWKV-UHFFFAOYSA-N 470.564 3.379 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9789731 MFVROJSDYXATQC-MHZLTWQESA-N 470.529 3.412 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)C56CC7CC(CC(C7)C5)C6)CC4)ncnc32)cc1 9851263 HIXWDZBVGLMRNL-UHFFFAOYSA-N 487.608 3.474 0 40 JGAB COc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9973769 KDUIGLXJGZFFNQ-NHCUHLMSSA-N 463.442 3.170 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 10055010 SIHMGYLPSYDDRK-UHFFFAOYSA-N 485.587 3.236 0 40 JGAB N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 10130839 QPNZIENGYFDSEO-NHCUHLMSSA-N 458.426 3.033 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccccc1 11666251 BWPBHXWNQQRTJK-UHFFFAOYSA-N 453.549 3.057 0 40 JGAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c12 11867007 QBVWBLAHPAITMF-NFQMXDRXSA-N 484.593 3.093 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)c1 12479343 RTNKVIFQXXJILF-KRWDZBQOSA-N 459.616 3.356 0 40 JGAB Cc1cc(N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)nc(C(C)C)n1 12569205 LYHVYBIZPXUYJQ-UHFFFAOYSA-N 452.555 3.381 0 40 JGAB CC(C)N(CCNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)C(C)C 12606648 JJRVQHLAVKQOJP-UHFFFAOYSA-N 472.655 3.046 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12694774 RGISTNKVGUHZFU-UHFFFAOYSA-N 480.586 3.371 0 40 JGAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 12776169 CLNUPIAMDRIXHR-DHLKQENFSA-N 495.576 3.077 0 40 JGAB Cc1ccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1 12942657 MAAXGUHNJPZKTJ-UHFFFAOYSA-N 474.384 3.402 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 13128737 UVOFTMVBCGDKEH-UHFFFAOYSA-N 481.455 3.416 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](C(C)C)N(CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 13500553 OYTZOEOPXWLEPH-VWLOTQADSA-N 490.608 3.462 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4nnc(C(C)(C)C)s4)CC3)CC2=O)cc1 13568099 GSJPGHPANXGXEV-QGZVFWFLSA-N 469.611 3.374 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 13583405 CLDCZNXCSWEWKX-UHFFFAOYSA-N 467.513 3.380 0 40 JGAB CC[C@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccc(OC)c(OC)c1 13591760 JHKWQEOZHQTDID-SBUREZEXSA-N 479.581 3.357 0 40 JGAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 13669662 QTQGKPDZTMZGIK-UHFFFAOYSA-N 469.401 3.363 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686049 LRAVBTLTZLLDPV-FQEVSTJZSA-N 482.002 3.290 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1cccc(Cl)c1)S(C)(=O)=O 13686060 VGCJNQAGZLGOSH-GHTZIAJQSA-N 494.013 3.432 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CNCCc1ccc(S(N)(=O)=O)cc1 14066285 AEZTVGJLUFCCGJ-UHFFFAOYSA-N 487.603 3.010 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)[C@@H]1CCS(=O)(=O)C1 14240635 CGVLMNYSSUDMON-FUHWJXTLSA-N 487.603 3.182 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)CC1 15783303 YJPUAKWBIANHQC-HSZRJFAPSA-N 491.617 3.392 0 40 JGAB Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(=O)n(-c2ccccc2)n1C 16019765 YILQCXVAQQBNAY-UHFFFAOYSA-N 468.579 3.301 0 40 JGAB Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc12 16320758 PUWQLFLOSSTFDB-UHFFFAOYSA-N 462.304 3.214 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(OC)c(Br)c(OC)c2)cc1 16500353 YSXJIEXSQCEVMX-UHFFFAOYSA-N 485.400 3.427 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(SC)cc1 17145821 FGXCRFXDGLFWHF-WVWKGNOCSA-N 481.643 3.476 0 40 JGAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19236406 PULQSBZJHYJIRB-XMMPIXPASA-N 471.609 3.485 0 40 JGAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccc2cc[nH]c2c1 20722296 SOQBLSDMSUGVBN-MRXNPFEDSA-N 458.440 3.086 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 21724301 UEWZLOUPZXQLEO-ZBEGNZNMSA-N 463.383 3.286 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1 22739566 LJLPEYPAHPFPKF-KZVLXBEFSA-N 482.565 3.278 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 23873078 CMZITULRVQVQAP-UHFFFAOYSA-N 489.613 3.357 0 40 JGAB COc1ccc(-c2nnc(CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)o2)cc1 23935544 SQUFYDQJDUZSFP-HXUWFJFHSA-N 457.284 3.475 0 40 JGAB CCCN(CC1=C(C(=O)OCC)[C@H](c2ccco2)NC(=O)N1)Cc1nnc(-c2cccs2)o1 23955604 BVQOJJGVHVPNSY-IBGZPJMESA-N 471.539 3.474 0 40 JGAB O=C1CCCN1c1ccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1 24371491 IIVPBIAUYKGIOX-UHFFFAOYSA-N 479.345 3.467 0 40 JGAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@@H]1CCOc2ccccc21)C(C)C 27195012 ZVTKLHLTMVSINR-XXBNENTESA-N 454.523 3.023 0 40 JGAB NC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 32045832 VZQCZWAVMGWONX-UHFFFAOYSA-N 470.378 3.061 0 40 JGAB O=C(c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccc(F)cc2)CC1 33268487 DTQZSTHWBFXQPB-QHCPKHFHSA-N 466.538 3.191 0 40 JGAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc(C(C)(C)C)cc1 35306713 AMROOGBBFICUQU-QGZVFWFLSA-N 476.668 3.435 0 40 JGAB CCCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 40025761 LAPORNCIIRKIFW-OAQYLSRUSA-N 484.684 3.027 0 40 JGAB COc1ccc(CNS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)cc1 44803335 AJWIWXAZNLDMDM-UHFFFAOYSA-N 453.564 3.122 0 40 JGAB O=C(COc1ccccc1)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316718 RWOFGQWIYGMUEO-UHFFFAOYSA-N 461.868 3.499 0 40 JGAB CCN(C(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)c1ccccc1 57504192 BFQHPWJQBVLDSP-UHFFFAOYSA-N 458.453 3.405 0 40 JGAB COc1c(I)cc(/C=C2/N=C(C)OC2=O)cc1I 59484382 HQCNEYXSIXQUOK-BJMVGYQFSA-N 469.016 3.221 0 40 JGAB Cc1nc(-c2ccccc2)sc1COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 62639909 CITRDOODTWMMFM-UHFFFAOYSA-N 458.561 3.496 0 40 JGAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc1 67896366 QGTPNOGEHVQOEK-ATIYNZHBSA-N 490.512 3.137 0 40 JGAB biogenic,in-vitro O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1 89858363 ITGVMOHVFRGWAL-KNQAVFIVSA-N 498.567 3.467 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)cc1 95472359 JACIOWLNXCQLAM-AWEZNQCLSA-N 457.328 3.046 0 40 JGAB CC(C)n1c(C(=O)N2CCN(c3ccncc3)CC2)nc2c1CCN(C(=O)c1ccccc1)C2 96147143 ZKWIEIRTSFDPAA-UHFFFAOYSA-N 458.566 3.020 0 40 JGAB COc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)N(C)Cc4cccc(F)c4)CC3)n2)cc1 97550224 GBBJEKXGILQCOG-GOSISDBHSA-N 467.545 3.049 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102937062 PDOQZTULYUMGTA-ROUUACIJSA-N 477.517 3.236 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222404469 GEGZNFLJUAHZSV-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c2ccccc12 222603712 HDEHAZUCEBGXHK-UHFFFAOYSA-N 456.520 3.300 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222817762 YUMYFZGCPWABES-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222940131 OUTTZRNQLQFZOF-XMMPIXPASA-N 487.666 3.462 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223795607 GJBYKRXTGYQVLK-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1I 223982264 MDHCRMWFPBHIFC-UHFFFAOYSA-N 467.712 3.311 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 224022372 UGEXZEKQVQQPOJ-QHCPKHFHSA-N 458.624 3.473 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)ccc21 225112949 FGRGVEHXBPZCDP-UHFFFAOYSA-N 455.561 3.495 0 40 JGAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCOC[C@H](Cc3ccc4ccncc4c3)C2)c1 257326032 WVMOFDJIZDLTDV-HXUWFJFHSA-N 462.550 3.331 0 40 JGAB CC1(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)CCN(C(=O)Cc2ccccc2)CC1 257342934 ZQRIULXJBBLIOX-HSZRJFAPSA-N 474.605 3.223 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260929181 VVSUZSQYBLWZMY-HXUWFJFHSA-N 489.638 3.041 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 408660234 NBKRZHDZWTWKPS-GOSISDBHSA-N 454.523 3.363 0 40 JGAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408833869 ZROINGGMSJDPMG-XBNGYDHASA-N 493.894 3.389 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(F)c(F)c1F 409206097 VCSDQTDPKBTTBK-UHFFFAOYSA-N 463.485 3.248 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)O 409244175 YXHAFSCRNJIPDH-LZYBPNLTSA-N 475.295 3.322 0 40 JGAB O=C([C@H]1CCN(c2ccc3c(c2)OCCO3)C1=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 500679645 JDBMDPCKOWPHAW-YLJYHZDGSA-N 492.507 3.406 0 40 JGAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 512525467 MXPBSSVSBBDBMK-UHFFFAOYSA-N 459.351 3.092 0 40 JGAB COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCn1cnnc1 585273331 ZVGOLFAJYPTDLR-UHFFFAOYSA-N 472.973 3.425 0 40 JGAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1C 931902 ZAZUKLKAIRCBPZ-UHFFFAOYSA-N 478.662 3.396 0 40 JGAB 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3.078 0 40 JGAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC(C)C)cc3)c(=O)c3ccccc32)c1 12415963 YBPGKDKQAOJAKA-UHFFFAOYSA-N 498.583 3.475 0 40 JGAB Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)cc1 12991357 UOHNIZOZYYEYIH-OCOZRVBESA-N 483.615 3.371 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13058210 WFJRRLGZETWSRK-UHFFFAOYSA-N 499.420 3.287 0 40 JGAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 13063521 ZIJBEZHPRLEJQF-UHFFFAOYSA-N 466.519 3.492 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 13128075 XIAZTCBXGGBPNS-UHFFFAOYSA-N 469.563 3.158 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 13674569 GTPNOHSWOWAKDJ-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)N2CCOCC2)cc1OC 14084635 NHIWKOFQHCQYEW-GOSISDBHSA-N 475.394 3.362 0 40 JGAB CCOc1c(Br)cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OC 14123094 LWFVVIQOPUAIOH-UHFFFAOYSA-N 497.411 3.144 0 40 JGAB CCn1c(CSc2nc(C3CCCC3)n[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14805577 WRAFEGBWFVPHSD-UHFFFAOYSA-N 476.628 3.145 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 15019841 XOPFEYUQSXNTQV-IRXDYDNUSA-N 465.645 3.146 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)s1 15194956 PWKOSXYPQKQJSB-VXGBXAGGSA-N 472.972 3.238 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 15712094 IRBRJJDONZAOCY-QHCPKHFHSA-N 497.617 3.317 0 40 JGAB Cc1cccc(Cn2nnc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)cnc32)c1 16845501 OPLCNJFASURJLX-UHFFFAOYSA-N 467.411 3.462 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 18058180 AHCFMHQXOHBPPB-WTGUMLROSA-N 480.318 3.055 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19568145 MVESHVYWCBJZLI-WIOPSUGQSA-N 470.577 3.458 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1C 20009258 HWEFXHNDDBXPNZ-QFIPXVFZSA-N 456.539 3.349 0 40 JGAB CCn1c(CN(C)CCOc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 21865802 VMYHWGWYZPWIPE-UHFFFAOYSA-N 450.992 3.471 0 40 JGAB C[C@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 22403972 OIFJVPJDUYMMAK-FQEVSTJZSA-N 486.638 3.019 0 40 JGAB C=C(OCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1 22610103 GVYICGBQTWZJBA-SFHVURJKSA-N 451.527 3.078 0 40 JGAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 24051004 HXZBFSFNWCOHBO-UHFFFAOYSA-N 479.389 3.046 0 40 JGAB O=C(NCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1I 24837808 CMOAIBHGAQFVFY-QGZVFWFLSA-N 492.313 3.156 0 40 JGAB COc1ccc(C)cc1CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 25080890 ZZPFOEJDDMFSMR-LJQANCHMSA-N 481.412 3.278 0 40 JGAB O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 25173629 ONXSXDWBNVJYJN-UHFFFAOYSA-N 482.524 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CCCC(=O)c3cccs3)CC2)cc1 25535690 GEISWLASUCSTSP-UHFFFAOYSA-N 450.582 3.079 0 40 JGAB 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COc1ccc(C(=O)Nc2cc(CN3CCSCC3)ccc2C)cc1S(=O)(=O)NC(C)C 58196951 IIFSUNPPMJKCOW-UHFFFAOYSA-N 477.652 3.491 0 40 JGAB O=C(CN1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1)N1CCN(c2ccccn2)CC1 70017388 BBWGMIGTZUPZOM-UHFFFAOYSA-N 479.625 3.416 0 40 JGAB CCCCC(=O)N1CSC[C@H]1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C 72235885 GISWGWDBCASDJG-INIZCTEOSA-N 456.406 3.246 0 40 JGAB COc1ccc(C)cc1CC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 89616499 RADQLUPCPJMUQH-RGVLZGJSSA-N 454.504 3.128 0 40 JGAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[C@H](c4nnc5n4CCC5)C3)c2)cc1 89633298 UFZIMFXTRZWFJP-FQEVSTJZSA-N 479.606 3.378 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCc1cccc(Cl)c1 89878786 CPLWQIGIZJSOAQ-UHFFFAOYSA-N 457.983 3.116 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)cc1 100399131 VCQGAKZKCHXGJY-VSDWSMLSSA-N 474.513 3.499 0 40 JGAB CCOC(=O)[C@@H]1CCCN([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(CC)nn3c2O)C1 102896688 SSNCNQFMGATLDT-DNVCBOLYSA-N 474.583 3.441 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2)cc1OC 113935746 KYSISNDBUZTPRZ-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 223386662 FCQUALPWOANILD-OAQYLSRUSA-N 462.999 3.358 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223476654 GBLWPRVPFJVNOQ-HXUWFJFHSA-N 480.030 3.010 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1OC 223660175 GYOMFCDOUOQCBR-UHFFFAOYSA-N 455.536 3.094 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223740755 HJBYMMYGIVQPPF-KRWDZBQOSA-N 493.576 3.207 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223881751 DCWBKOJJNYARJA-IBGZPJMESA-N 477.602 3.170 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224588119 JCHPMCMZHYTEGS-HSZRJFAPSA-N 489.638 3.039 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224645820 XHCDEOCIKCMNEC-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225215615 RAYDDFQORTWFFG-OAQYLSRUSA-N 479.602 3.354 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225372344 MXFHVDAHHRCGGI-OALUTQOASA-N 479.577 3.403 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225687940 JXJBPPMPOJGZHZ-IBGZPJMESA-N 494.057 3.399 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225793653 WZVZNRVEWFNHIT-OAHLLOKOSA-N 451.976 3.269 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(Cc4ccccc4)S(C)(=O)=O)cc32)cc1 226034777 SKAGQKMYPJEPLI-UHFFFAOYSA-N 493.585 3.298 0 40 JGAB COC(=O)C(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)NC(=S)N(C)[C@]1(O)c1ccc(Cl)cc1 245237494 LANPLEMIQYLYRX-FTRWYGJKSA-N 453.347 3.058 0 40 JGAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CC[C@@]4(C3)CN(c3ccccc3)C(=O)CO4)c2)n1 257247613 IZTGHSRIVZPMEY-AREMUKBSSA-N 457.534 3.485 0 40 JGAB CC(=O)N1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cnc3[nH]ccc3c2)C1 257247675 JAAATMVVKLDFQL-HXUWFJFHSA-N 470.533 3.308 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccc(F)cc3)CCN(C(=O)c3cccnc3Cl)CC2)CC1 257292358 QLCUYPOBGOMFGQ-UHFFFAOYSA-N 488.991 3.340 0 40 JGAB O=C(c1cccc(Nc2ncccn2)c1)N1CCOC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257331748 XUBWUJLJGZJQNZ-XMMPIXPASA-N 463.469 3.227 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)CCN2C)c1 257334550 YGKOBQDGLFVDBU-HSZRJFAPSA-N 474.561 3.158 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1 408661080 DARWTNBAKXMDST-UHFFFAOYSA-N 462.886 3.426 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408836201 ZTAZBRCJEMTJNC-LJJBLSSYSA-N 462.571 3.424 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc1 918731 JKYNULGOTNCPBY-BBRMVZONSA-N 469.445 3.297 0 40 JGAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)NCC(=O)O)c(C)c3cc2c1-c1ccccc1 2114097 GUFAWFXLUCKIKE-UHFFFAOYSA-N 490.512 3.381 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N2CCc3ccccc3C2)C(C)C)c1 3357424 XIBFABCOJXRFKC-HSZRJFAPSA-N 471.623 3.056 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCn2nnc3ccccc3c2=O)c1 3519903 BUTLIWQVKUNQAD-UHFFFAOYSA-N 484.921 3.085 0 40 JGAB O=C(CCSc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557242 RKMLTXXAPHHCLS-UHFFFAOYSA-N 483.011 3.127 0 40 JGAB C[C@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 5664958 UTEZHORWKBBBND-AUDJVOMASA-N 476.481 3.400 0 40 JGAB Cc1cc(C)n2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2n1 6134660 LNMTZKQJGAXKFG-UHFFFAOYSA-N 475.574 3.023 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccnc2)no1 6547927 XOSJSICJQPNIPW-OFVILXPXSA-N 491.548 3.166 0 40 JGAB O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8687285 ZVYFDCBSYFZFHW-UHFFFAOYSA-N 485.356 3.402 0 40 JGAB O=C1CN(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)C2(CCCCC2)C(=O)N1 8747134 ODHAIUYQBWKNHR-UHFFFAOYSA-N 495.630 3.200 0 40 JGAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8778393 OQYFTKQRSWMVKF-UHFFFAOYSA-N 454.573 3.267 0 40 JGAB O=C(COC(=O)c1csc2c1CCCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 8880949 RAJJKXWTNMCGGE-UHFFFAOYSA-N 499.010 3.097 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@@H](c1ccccc1)c1cccs1 9208368 KACCOZMLHZQZFU-RDGATRHJSA-N 477.586 3.080 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCCc4ccccc43)CC2=O)cc1 9222592 JCMYFXGWGLXCFP-IBGZPJMESA-N 455.580 3.049 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)cc1OC 9382283 ZCMQSYSDIUPCKF-UHFFFAOYSA-N 451.552 3.432 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 9404881 ICAXEAIUHLGPQY-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)[C@H](c3ccco3)C2)cc1 9507427 FGAGNKNSXCRWQC-NRFANRHFSA-N 495.557 3.358 0 40 JGAB Cc1cccc(Nc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)s2)c1 9508173 JYTPRMJRGFQYFR-UHFFFAOYSA-N 489.648 3.215 0 40 JGAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1)NCc1ccco1 9517957 PGSBEWJYNRJMQU-LBPRGKRZSA-N 491.982 3.185 0 40 JGAB CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 9588458 LGHRAWMSWGYVKL-OAHLLOKOSA-N 452.580 3.242 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(F)cc1 9591209 OUVARBVRCZJGAT-GFCCVEGCSA-N 453.253 3.052 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749880 IRENTYGXRYKRFH-NRFANRHFSA-N 475.586 3.385 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cccnc21)Nc1ccc(Cl)cc1F 9830937 IWMIKQRREZWJGP-UHFFFAOYSA-N 456.836 3.177 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2 9847296 HIIUAKNOGKBNGQ-HNNXBMFYSA-N 485.541 3.134 0 40 JGAB COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 9886195 FSQMTMGFPLOKQV-KPKJPENVSA-N 472.548 3.319 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2ccc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973776 WNVMERMCEGZTHN-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187067 VPZALLXUWGRYOA-KRWDZBQOSA-N 458.565 3.469 0 40 JGAB Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)c(C)c1 10271880 QDNYFINSYXGPCP-UHFFFAOYSA-N 485.544 3.116 0 40 JGAB COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)C1c3ccccc3Oc3ccccc31)C2 10705247 UMJQIEKHGZINTF-UHFFFAOYSA-N 478.570 3.437 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)N1CCC(C)CC1 11291907 XIBHNOXUNKFJQO-GOSISDBHSA-N 466.600 3.064 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1OC 12437398 XLENQBCXHAUHHJ-HXUWFJFHSA-N 494.953 3.002 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NCc2ccc(F)cc2)c2ccco2)c1N 12472693 CHFXUQXSQYMXAD-FQEVSTJZSA-N 493.520 3.261 0 40 JGAB COc1ccc([C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)cc1 12535369 OAGGWHHZQNTIRO-HSZRJFAPSA-N 482.606 3.431 0 40 JGAB CC(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 12538411 YOWRBCGUOTUACW-UHFFFAOYSA-N 458.989 3.285 0 40 JGAB COc1ccc(NC(=O)CSc2nc(C)c(C)n2CC(C)C)cc1S(=O)(=O)N(C)C 12602957 NEKMLPVBDPCKPV-UHFFFAOYSA-N 454.618 3.146 0 40 JGAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 12701888 RBELDTLRJVZDDH-HXUWFJFHSA-N 469.611 3.318 0 40 JGAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O 12794652 SEOOENZNNHXYBO-UHFFFAOYSA-N 473.514 3.295 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13151151 MHWWKAFAAHKFHL-UHFFFAOYSA-N 470.526 3.359 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 13633367 YYHFLQFWNUMZNI-UHFFFAOYSA-N 480.030 3.407 0 40 JGAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13681214 FNPKILSFWGACAM-QHCPKHFHSA-N 465.531 3.381 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1 15019797 UMDLYMJCZRKPFR-UHFFFAOYSA-N 499.540 3.412 0 40 JGAB Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCCO3)n1 15882747 NESLMTVLIZAKLD-UHFFFAOYSA-N 457.490 3.123 0 40 JGAB CC(C)CCNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15970481 WZFJFCNMZVBIJE-XTZPKPCCSA-N 458.562 3.305 0 40 JGAB biogenic CCCn1c(SCC(=O)NC(=O)NCC(F)(F)F)nc2ccc(Br)cc2c1=O 16945761 SFBSWDXNUZAKNX-UHFFFAOYSA-N 481.294 3.049 0 40 JGAB CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19529643 QYBQUGOQBRFCTC-FAWUNYRSSA-N 456.498 3.301 0 40 JGAB COc1ccc(OCCNC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 20397447 JDKYAVHGJNUIHT-IBGZPJMESA-N 469.563 3.036 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 21331413 FYKOTRYCAGEJSL-JOCHJYFZSA-N 485.631 3.030 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)[C@@H]1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O 21986514 FAYBZSOZQDRROT-VAFVZNMKSA-N 497.588 3.231 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1Cl 22269416 MZUCKZPDTXDQKZ-OAQYLSRUSA-N 473.982 3.340 0 40 JGAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)cc2OC)N2CCN(c3ccccn3)CC2)c1=O 22697373 BLGFASDKJRFWFN-VWLOTQADSA-N 464.566 3.206 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 23079657 SQXTURRAPFKELA-YADARESESA-N 483.565 3.346 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C)O[C@H](C)C2 24081850 QHXKCVANFBUUPW-GOSISDBHSA-N 460.596 3.319 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 24609382 LOLPWHHSEPIVGD-UHFFFAOYSA-N 459.587 3.025 0 40 JGAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1=O 32739557 JDYSWSZUPREDCO-UHFFFAOYSA-N 497.596 3.063 0 40 JGAB C[C@H](C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 32741596 QVYGXKDOBWKSEG-YJYMSZOUSA-N 491.327 3.121 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1 44839460 CXUOWFWPFMBITH-UHFFFAOYSA-N 471.513 3.221 0 40 JGAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3cccc(C)c3C)CC2)=C1C(=O)OC 57415731 NQPRHTYCFWDLTM-VWLOTQADSA-N 478.593 3.305 0 40 JGAB COc1ccc([C@@H](C)NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197335 JWMWPDCBHCNSHC-CQSZACIVSA-N 482.338 3.207 0 40 JGAB COc1cc2ncn(CCCC(=O)N3CCCN(CCCc4ccccc4)CC3)c(=O)c2cc1OC 68837238 GZDOWPPVECQCFZ-UHFFFAOYSA-N 492.620 3.361 0 40 JGAB Cc1n[nH]c(C2CCN(C(=O)c3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C)CC2)n1 72232526 TVUAERSPDXINRX-UHFFFAOYSA-N 457.531 3.381 0 40 JGAB O=C(CCCn1nnc2ccccc2c1=O)NCCn1ccc2ccc(Br)cc21 72400929 SRDJQTLGJSEINZ-UHFFFAOYSA-N 454.328 3.105 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cn3c(=O)oc4ccccc43)scc12 77106674 OOSGOVSRUDYDNZ-UHFFFAOYSA-N 490.497 3.171 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2cccc(Cl)c2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794247 ADZGDNCSFRFAQQ-UAHVXYDKSA-N 492.380 3.304 0 40 JGAB O=C(CNC(=O)c1ccccc1Br)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97996359 ZOYCSHOUIIYHRF-SFQUDFHCSA-N 488.363 3.032 0 40 JGAB Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)n2C 100819168 YKMONISSYXTEKV-PQAIFJIUSA-N 473.620 3.396 0 40 JGAB C[C@@H](OC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)C(=O)c1ccccc1 101079792 ODSGXGCRTGDBAH-OFAKAGEYSA-N 469.537 3.465 0 40 JGAB CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 103448664 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COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1OC 225139571 KOPGCEROFKVJRH-UHFFFAOYSA-N 479.580 3.066 0 40 JGAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225444242 GAZFBQLSIJJYIX-QGZVFWFLSA-N 451.618 3.032 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SCC(C)C)s3)CC2)cc1 225503304 DVRSPBRWGMZVPZ-UHFFFAOYSA-N 470.642 3.334 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 225515510 SFFOIDMYTCIUOG-RUZDIDTESA-N 462.546 3.469 0 40 JGAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542442 BVDJQYYMAYPJEV-HNNXBMFYSA-N 478.933 3.246 0 40 JGAB COCCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cn1 225917754 AZUVFWFWFPADOH-UHFFFAOYSA-N 462.371 3.493 0 40 JGAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O 226062300 OPQRGGMYOMJTLT-CYBMUJFWSA-N 455.349 3.328 0 40 JGAB Cc1onc(C(C)C)c1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257283952 PAPSAJBYQLIYEX-UNMCSNQZSA-N 468.598 3.180 0 40 JGAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5nccn5n4)C3)c2)nc(C)n1 257295656 QZHXDEPBAJZFLC-LJQANCHMSA-N 457.538 3.211 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408656250 HNAOEFKRTRMGIJ-INIZCTEOSA-N 456.454 3.454 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408670170 XGJXRGMCODAVBJ-ZGJXEWGXSA-N 460.530 3.119 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 408713234 PBEURBGMNAZVHT-UHFFFAOYSA-N 470.378 3.423 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OCC)cc1 408976923 UVQUGJNJAOAEQQ-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCn1cc(C)cn1 585281646 NVZXSYKNCIPCCK-HHHXNRCGSA-N 499.583 3.369 0 40 JGAB COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 870021 LEIFKNJAAXLGBQ-UHFFFAOYSA-N 468.531 3.296 0 40 JGAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 1795563 LURIDYPOICVSBV-JOCHJYFZSA-N 467.501 3.287 0 40 JGAB CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 1851122 AQRXDPFOYJSPMP-QFIPXVFZSA-N 458.584 3.386 0 40 JGAB in-man Cc1cccc2nc(Cn3c(=O)n(-c4ccccc4)c(=O)c4c5c(sc43)CCCC5)cc(=O)n12 2467586 AWBIFALFIADQQD-UHFFFAOYSA-N 470.554 3.457 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1 2618495 MTRZMXNQFNBATQ-UHFFFAOYSA-N 467.573 3.402 0 40 JGAB O=C(CSCC(=O)N1CCOCC1)Nc1nc(-c2ccc(Br)cc2)cs1 2723371 XVRDUONKWYQJAU-UHFFFAOYSA-N 456.387 3.103 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Cl)s1 3301068 QJBBKZQDRYICOC-UHFFFAOYSA-N 464.348 3.116 0 40 JGAB O=C1CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c2ccccc2N1 3370808 HBPXCUWCLWDCGT-UHFFFAOYSA-N 489.871 3.283 0 40 JGAB CC(=O)[C@H](NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C 9116148 OZPYORDLKMGSHW-JOCHJYFZSA-N 474.579 3.299 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)c(=O)c23)s1 9463797 FUUKZANKCPTHJA-UHFFFAOYSA-N 488.616 3.384 0 40 JGAB COCCn1c(SCc2cc(C(C)=O)ccc2OC)nc2cc(C(=O)OC)ccc2c1=O 9472287 XLGOXIGRJQVCKW-UHFFFAOYSA-N 456.520 3.333 0 40 JGAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCCc1cccs1 9495227 OGLKZJUUZJKRHG-UHFFFAOYSA-N 453.951 3.285 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncn1-c1ccc(F)cc1 9867980 IYZISARQANACOT-UHFFFAOYSA-N 458.515 3.447 0 40 JGAB COC(=O)[C@H](CC(C)C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 11259226 UUCYXNQUJCYOIO-KRWDZBQOSA-N 498.951 3.463 0 40 JGAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1 12536931 PJAFPKJQUUUTJQ-HXUWFJFHSA-N 462.015 3.306 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@@H](CCSC)NC(=O)c1ccc(OC)cc1 12548911 VNCNLBFSSOQNIG-LJQANCHMSA-N 479.549 3.312 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1S(=O)(=O)N(CC)CC 12556994 AVSBQGDRMYZRJB-UHFFFAOYSA-N 452.598 3.405 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)O[C@H](c1ccccc1)c1ccccn1)c(=O)n2Cc1ccccc1 12629578 RESRCHSBWUIOGO-RUZDIDTESA-N 495.539 3.156 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 12985938 BXWLPYSZXPQFMH-XMMPIXPASA-N 467.591 3.101 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13030752 AHZNUXIEIWDQFV-XMMPIXPASA-N 460.538 3.352 0 40 JGAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036767 ZGXKTEIGUAXXOW-UHFFFAOYSA-N 453.428 3.192 0 40 JGAB Cc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)n2)s1 13039346 GQHVFPZESPVQOG-OAQYLSRUSA-N 454.533 3.348 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3cc4c(C)nn(CC(C)C)c4s3)C2=O)c1 14067897 IQEWWBVKUIXJOB-JOCHJYFZSA-N 455.540 3.183 0 40 JGAB O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14118981 XSCJKBDNJZKWBF-UHFFFAOYSA-N 488.422 3.035 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16000507 QLZVJTGHKNEIBD-QPXQOZNCSA-N 466.335 3.189 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1 16954084 XZAZFCSTLYOVCY-UHFFFAOYSA-N 470.985 3.346 0 40 JGAB CCn1c(CCC(=O)Nc2cnc3c(cnn3C(C)C)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 17526478 GKPRBMUVPCADJN-UHFFFAOYSA-N 483.598 3.203 0 40 JGAB CCOC(=O)C1=C(COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)N[C@@H]1C 18268246 JFQJZGYTNRCFQQ-QVWVMINQSA-N 469.376 3.172 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557871 DCPSTKXIVLNYEL-XMMPIXPASA-N 466.557 3.436 0 40 JGAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(Cc2ccccc2)CC1 20745588 BOPNJVUWQSEGFT-NRFANRHFSA-N 463.534 3.097 0 40 JGAB Cc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)n1 22765444 BGWCCKWQIKGCSP-UHFFFAOYSA-N 482.562 3.298 0 40 JGAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1cc(F)ccc1F 22784454 FYOAEYNORYAMFQ-QHCPKHFHSA-N 472.561 3.197 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 23732237 LDIUPFCJJJTYTK-UHFFFAOYSA-N 477.671 3.405 0 40 JGAB COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c(OC)c1 24690401 ZDWASECWTCCZDX-UHFFFAOYSA-N 494.953 3.175 0 40 JGAB COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 26799621 ANRRURDRYKIURF-UHFFFAOYSA-N 487.965 3.447 0 40 JGAB COc1ccc(-n2ncc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2C(F)(F)F)nn1 32909365 BRENCFNVJONODB-KRWDZBQOSA-N 460.460 3.257 0 40 JGAB COc1c2c(cc3c1[C@@H](CC(=O)C[C@@H]1c4c(cc5c(c4OC)OCO5)CCN1C)N(C)CC3)OCO2 34255712 BQUMOXZORNFUAG-RTBURBONSA-N 496.560 3.269 0 40 JGAB biogenic COc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1 36228264 WYEYAYLAFAESRT-INIZCTEOSA-N 485.562 3.414 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccc(CN3CCCC3)cc1)O2 38831910 WGASJLTUPSQENY-DEOSSOPVSA-N 485.650 3.423 0 40 JGAB O=Cc1ccc(N2CCN([C@@H]3c4ccccc4C[C@@H]3NS(=O)(=O)c3ccccc3)CC2)s1 58447229 IIXFPJFYELMPER-LADGPHEKSA-N 467.616 3.327 0 40 JGAB COc1cc(NC(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)cc(OC)c1OC 67205745 DSQBQXKFHGCUPR-UHFFFAOYSA-N 474.311 3.337 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1)Nc1ccc(F)cc1 95357454 SJRKOPJKSDOIOT-UHFFFAOYSA-N 489.551 3.273 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4CCC[C@@H]4[C@@H]3C2=O)cc1 95482733 VLGJOAPBJSCFFS-MHTWAQMVSA-N 452.894 3.100 0 40 JGAB O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 101060854 GUFITWQJUYEYBS-YDHLFZDLSA-N 459.793 3.148 0 40 JGAB Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4F)[C@@H]3C2=O)c1 101083546 LHVSDVCSZNSHSR-ROUUACIJSA-N 474.290 3.137 0 40 JGAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 215725356 QIQSXYJKLBNFAK-DEOSSOPVSA-N 477.561 3.300 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCCO)cc1 223242274 XWCPSTJNIVLUCZ-XMMPIXPASA-N 496.991 3.476 0 40 JGAB CC[C@@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224403942 CIFFEANJIRHWTA-OAQYLSRUSA-N 464.559 3.353 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1OC 224496566 JADPQFHMTABZNB-DEOSSOPVSA-N 482.558 3.285 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224507946 RRVKJUZNEYDMLW-FQEVSTJZSA-N 463.578 3.295 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224557083 SITCEFOHYFRZOC-VXNXHJTFSA-N 495.620 3.203 0 40 JGAB CN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224838925 ZAXIZGWCFSCISH-UHFFFAOYSA-N 452.533 3.142 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1 225397565 QCVKXLSXAXUTEY-GOSISDBHSA-N 454.932 3.319 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225708055 RYMSSIAYLWKJGV-JOCHJYFZSA-N 473.639 3.401 0 40 JGAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4cn5ccnc5cn4)C3)c2)n1 257232730 GMDHWPQBYOAQAC-LJQANCHMSA-N 457.538 3.211 0 40 JGAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1 257308207 TVVSOAAUFASMMT-UHFFFAOYSA-N 458.914 3.344 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 408619050 LLTWQXFGQWSDJO-UHFFFAOYSA-N 482.400 3.336 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1cccc(Cl)c1 408662681 XKVNVZWKNHFDGM-LBPRGKRZSA-N 484.723 3.322 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)c(OC)c1 408667400 SVCDHPOCIIENCJ-JCACHFIESA-N 490.512 3.201 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409052724 HXMWHTBRFNSQKM-JLUQKLKGSA-O 458.538 3.418 0 40 JGAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(Br)n2Cc1ccccc1Cl 828013 BNJSRRNVRFRQNA-UHFFFAOYSA-N 459.731 3.409 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc1 918734 JKYNULGOTNCPBY-CJNGLKHVSA-N 469.445 3.297 0 40 JGAB FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1 1380642 JADUHNPIGANTHB-UHFFFAOYSA-N 486.458 3.051 0 40 JGAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2137968 SVQMTLWGUWEXGN-FQEVSTJZSA-N 478.501 3.432 0 40 JGAB biogenic O=C(COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)NCc1ccccc1Cl 3375846 NZMHVJHTFKCEDZ-AVRDEDQJSA-N 462.930 3.229 0 40 JGAB O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 4411599 ZLNGNCMUGSEXNQ-UHFFFAOYSA-N 497.577 3.169 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6134605 XMYPLCZSADLRCY-SFHVURJKSA-N 473.530 3.107 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc(Br)cc3)cc12 6321768 GSRNFRBEQVBULL-UHFFFAOYSA-N 479.396 3.481 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(c2cccc(Cl)c2)CC1 8593699 HLDFMGJMWVMRNX-INIZCTEOSA-N 454.017 3.151 0 40 JGAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 8720199 FNGPNXDYLMLCTC-HNNXBMFYSA-N 470.414 3.109 0 40 JGAB Cn1cc(Br)c(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2ccc(Cl)cc2)n1 8782445 RNIKNBYHAHENGB-CQSZACIVSA-N 451.630 3.446 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1 8977723 SCMYFSZJTNEJDH-KRWDZBQOSA-N 492.941 3.199 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 9139973 ZYWYQBSDNBYBAI-RBJSKKJNSA-N 466.541 3.203 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NN3C(=O)NC4(CCCCC4)C3=O)[C@@H]2c2cccs2)cc1 9167378 DRCREXMRGIPKHH-YLJYHZDGSA-N 466.563 3.437 0 40 JGAB CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccncc3)=NN12 9233277 NGNFHADMKSEEGI-GOSISDBHSA-N 477.384 3.139 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C 9305233 SOKGPJBGBYYJRJ-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB CN(Cc1cccs1)C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9366867 FPRMWJPYSAXDTN-UHFFFAOYSA-N 477.590 3.243 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1 9405075 SZLXWWRRQKDTIA-UHFFFAOYSA-N 452.945 3.030 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCc1ccccc1 9417882 CWPDZPZGDWWXIH-UHFFFAOYSA-N 472.592 3.320 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c1 9441884 YTXBPVCBQIMOTL-UHFFFAOYSA-N 487.965 3.423 0 40 JGAB O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC(=O)NC1CCCC1 9511921 JMMUJNIIYZDJPL-BUHFOSPRSA-N 471.535 3.024 0 40 JGAB CCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(CC)CC)c3ccccc23)cc1 9519564 HGMJWZFVGCUSAS-UHFFFAOYSA-N 455.580 3.485 0 40 JGAB CCN(CC)CCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccc(OC)c(OC)c1 9543278 CCKSWZBAWYCISS-JWGURIENSA-N 478.593 3.424 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)COc2ccccc2OC)c2cccs2)cc1 9569333 PWYQXTBPNUBRCA-NRFANRHFSA-N 461.561 3.476 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc(N2CCCC2=O)cc1 9576819 MPVYNDGOBOHQGY-UHFFFAOYSA-N 477.590 3.265 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 9587781 BMHZXNIANXOWHF-RNXZQOMOSA-N 462.612 3.051 0 40 JGAB O=C(CSc1nnc(NC(=O)COc2ccccc2)s1)Nc1ccc2c(c1)OCCO2 9599937 XUNARACYFVZMQT-UHFFFAOYSA-N 458.521 3.058 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCO2 9635598 JLBAFSUKUKOTRF-INIZCTEOSA-N 486.521 3.233 0 40 JGAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1F 9640288 JXHWPKAMGZVHHA-KRWDZBQOSA-N 463.575 3.468 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)c1C 9704113 RYLXBUHHFQQWAE-LJQANCHMSA-N 455.580 3.470 0 40 JGAB O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9713584 OBLWBAMZUXLLEN-UHFFFAOYSA-N 453.539 3.267 0 40 JGAB O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 9742821 FVYNPBQKJJZYIC-KRWDZBQOSA-N 471.603 3.074 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9779428 UTKVQIIXHNMRNL-INIZCTEOSA-N 450.944 3.084 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1=O 9780690 ZMVJHUTWWKOYBI-QHCPKHFHSA-N 480.525 3.010 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)s1 9791365 ZFCQQKIXFSCUOS-NRFANRHFSA-N 479.624 3.241 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1 10472014 ZWHAXTYTTCJRCP-KGLIPLIRSA-N 461.515 3.415 0 40 JGAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3Br)CC2)cc1 10751786 WVJKXYSJAUXLRH-UHFFFAOYSA-N 467.385 3.431 0 40 JGAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 11517835 RAJOGCMNORCYMA-HNNXBMFYSA-N 475.480 3.287 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3 11865490 RNQGLADNZZASLE-GOSISDBHSA-N 465.502 3.396 0 40 JGAB biogenic Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@@H](c1ccco1)OCC3 12427977 PGGPXRVACKOJAJ-LJQANCHMSA-N 456.296 3.181 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12539914 GOLGQFLYYNRAHK-SFHVURJKSA-N 488.610 3.260 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1Cl 12650846 WPIMOOBADNKZDD-UHFFFAOYSA-N 454.932 3.175 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)Cn1nnc(-c2ccccc2)n1 12699345 NPXRRQLFQADAER-UHFFFAOYSA-N 495.517 3.329 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12999719 JKAIJMQAZOXMPY-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(C(=O)c2cccc3ccccc23)CC1 13009083 MWCMDJYXJIJYPZ-IBGZPJMESA-N 456.546 3.362 0 40 JGAB COc1cc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1OCC(C)C 13056562 CNEVRDQZLQXXNM-UHFFFAOYSA-N 468.428 3.059 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 13685095 POEODUDLBLHPCE-UHFFFAOYSA-N 451.548 3.184 0 40 JGAB COc1ccc([C@H]2[C@@H](O)/C(=C3\C=Nc4ccccc43)NN2C(=O)CN(C)Cc2ccco2)cc1 14092876 UZVHQXIEAUADDQ-FAOLQPPMSA-N 458.518 3.296 0 40 JGAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cc(C2CC2)nn1-c1ccccc1 14121524 AYIOZEBADCDVKP-UHFFFAOYSA-N 470.526 3.162 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCCO2 14200803 FNGAHPQROUOVER-OFVILXPXSA-N 490.560 3.306 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15140255 MIQJTVIPWHONQN-OAQYLSRUSA-N 459.587 3.139 0 40 JGAB CCN1C(=O)[C@@H]2C(c3ccccc3)(c3ccccc3)N(C)C(=O)[C@]2(C(F)(F)Br)C1=O 15231427 SJVPAMRKPNQCGT-JXFKEZNVSA-N 477.305 3.381 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)cc1 15378650 JTUQIYFYAHHHDF-UHFFFAOYSA-N 476.620 3.206 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12 16010000 UUPSIBYMIYARDZ-JVGYHMDPSA-N 475.492 3.384 0 40 JGAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4oc3=O)co2)s1 16047804 PLDLUYXIRCCNLR-UHFFFAOYSA-N 485.499 3.458 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 19859700 HHRQNEYIVOYULG-INIZCTEOSA-N 450.944 3.307 0 40 JGAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1Cl 20193897 WLTCLNYQESYXAB-UHFFFAOYSA-N 483.978 3.305 0 40 JGAB COc1ccc(S[C@@H](C)C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OC 20490002 NDMOKZBUTFENNV-AWEZNQCLSA-N 450.582 3.024 0 40 JGAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1Br 22524757 OKPPABIOGRHSSG-UHFFFAOYSA-N 477.340 3.366 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1 24611980 XZTFWLJJFDLJAY-UHFFFAOYSA-N 459.587 3.025 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2SCC(=O)NC2CC2)c1C 25779651 DHLNAFDEOXVGMY-CQSZACIVSA-N 458.536 3.217 0 40 JGAB COc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1NS(=O)(=O)c1ccc(F)cc1 29796636 POJXNDXNMWCSOA-HNNXBMFYSA-N 475.542 3.365 0 40 JGAB CCOc1ccc(CNC(=O)Cn2c(O)nc3c(-c4ccc(F)cc4)c[nH]c3c2=O)cc1OCC 33038057 ANUUUHNLAQSXNQ-UHFFFAOYSA-N 480.496 3.350 0 40 JGAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCN(C(=O)c2ccccc2)CC1 33039555 UHWYALIEQKBAMI-GOSISDBHSA-N 490.526 3.327 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 44901451 SAZNSWZDTAJINZ-IBGZPJMESA-N 460.596 3.129 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CCC(N)=O)N[C@]12C(=O)Nc1c(Cl)cc(C)cc12 57142787 MWHGTWCQKMDHOA-WXQIDZRNSA-N 491.375 3.340 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 57362670 WTQILSQLFRSODM-UPCLLVRISA-N 465.579 3.264 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1 57492362 HWTAGFINIOIQAL-UHFFFAOYSA-N 462.531 3.428 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1OC 67218199 AWLNMJDMPPVYES-UHFFFAOYSA-N 493.585 3.207 0 40 JGAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 67218630 OXISGZQEUQPBMB-UHFFFAOYSA-N 496.539 3.149 0 40 JGAB COc1cc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc(OC)c1 67219083 VTEUAWYQXGONKY-UHFFFAOYSA-N 486.488 3.177 0 40 JGAB CC(C)(C)OC(=O)[C@@H]1NCCN(C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1 95829931 XTRURUUHNQASGZ-NHCUHLMSSA-N 454.523 3.051 0 40 JGAB CCOc1ccc(C(=O)N2CC[C@]3(C2)c2ccccc2S(=O)(=O)N3Cc2cccnc2)cc1 96035959 OKBYJJYQHKZSGB-VWLOTQADSA-N 463.559 3.426 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(F)cc4)CC3)O2)cc1 96036695 XEQNZVWUPGBIBD-QHCPKHFHSA-N 464.541 3.237 0 40 JGAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)S1 96117442 YSJBRVPFIZGJLO-GPMSIDNRSA-N 493.655 3.366 0 40 JGAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 101175438 OVPDZABTUZMGJQ-NPGFSVHMSA-N 484.599 3.019 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@@H]43)n2)cc1OC 101261206 BYZZEYIZPGGQMZ-RTBURBONSA-N 482.884 3.291 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 138925801 UYLQOGYOQYZCRW-ZDUSSCGKSA-N 464.305 3.487 0 40 JGAB 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Cc1cc(C)c(NC(=O)CNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 15524174 XWSKZSINPQLVAJ-UHFFFAOYSA-N 477.531 3.293 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c(OC)c1 20237067 QVRVPXYMQAPOAW-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB CS(=O)(=O)N(Cc1nnc(SCC(=O)N2CCCC2)n1-c1ccccc1)c1ccc(F)cc1 20416258 NOBMJKXWPRDFHE-UHFFFAOYSA-N 489.598 3.087 0 40 JGAB Clc1ccccc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(Cc2ccccc2)CC1 22929047 PJJGVADZDCPPLD-NZQKXSOJSA-N 452.990 3.413 0 40 JGAB O=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1C(=O)NC1CC1 23257614 JBDNZAVSIBZUME-UHFFFAOYSA-N 460.500 3.354 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)C(=O)N(CC(C)C)C1=O)CC2 23873201 UJBRSMQTAFARSY-JOCHJYFZSA-N 451.523 3.056 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 25140297 BYCBECLLDQYYSA-UHFFFAOYSA-N 498.454 3.081 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1)[C@@H]1COc2ccccc2O1 28285596 PSKLOHSVBVBPEG-VVMYJBMMSA-N 460.486 3.423 0 40 JGAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2csc(C(C)(C)C)n2)CC1 32935684 FIXVCALRKWZVHJ-IBGZPJMESA-N 471.671 3.422 0 40 JGAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(OC)cc1 32984908 WCTONPPPLKJHHY-UHFFFAOYSA-N 478.526 3.271 0 40 JGAB O=C(COC(=O)COc1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O 35240149 ARBBJUMOJOMCGG-WOJGMQOQSA-N 492.912 3.254 0 40 JGAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)n1C[C@@H]1CCCO1 36386029 UCCPHDYFAJUDMJ-MVLVPLOLSA-N 471.623 3.085 0 40 JGAB COc1ccc([C@H]2C[C@@H](c3ccccc3Cl)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38196381 PAKQVLULYHKIIE-MOPGFXCFSA-N 469.929 3.438 0 40 JGAB Cc1ccccc1CSCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38853081 CSRKYQLWBSXOJM-LJQANCHMSA-N 455.001 3.225 0 40 JGAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc(F)cc4F)nnc3c2=O)cc1 46047836 UBDYENXGQLORGO-UHFFFAOYSA-N 457.462 3.288 0 40 JGAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)c1 57327838 RYODWURSIBVHAP-UHFFFAOYSA-N 457.552 3.225 0 40 JGAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3cc(C)ccc3C)CC2)=C1C(=O)OC 57415735 UYZSLYMBJRFWGA-RUZDIDTESA-N 478.593 3.305 0 40 JGAB Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(Cl)cc3)n2CCc2ccccc2)n(C)c1=O 65535194 ISZDIQJCWKCSPW-UHFFFAOYSA-N 483.981 3.061 0 40 JGAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccccc3OCC)CC2)=C1C(=O)OC 67689713 BRNMNGBLGISTKA-VWLOTQADSA-N 494.592 3.087 0 40 JGAB Cn1cc(-c2cnc(NCc3ccccc3)nc2)cc1C(=O)N1CCN(c2ccncc2)CC1 96147613 OOFVDRDINQXZKH-UHFFFAOYSA-N 453.550 3.452 0 40 JGAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C(C)C)cc5)C(=O)[C@@H]43)n2)c(OC)c1 101262686 JMOCOVPCOCZJCJ-NHCUHLMSSA-N 476.493 3.371 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccc(Br)cc1 101387160 RHORIRFNDYPCRX-HOTGVXAUSA-N 462.691 3.034 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 138548160 ZDSNHFGLXRWUMY-OAHLLOKOSA-N 478.332 3.285 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2ccccc2-n2ccnc2)S(C)(=O)=O)cc1Cl 216395383 VMPXUODJTYKVIW-UHFFFAOYSA-N 476.986 3.397 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222446859 AGAKOFZAOFNDQG-OAQYLSRUSA-N 479.602 3.354 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222529756 TUZSXGGNFFVHTD-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1C 222700024 OEFJDMWLTWUZLD-QFIPXVFZSA-N 460.596 3.225 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc4ccccc4c3)c2)CC1 222805109 UGBSRMZRTTUHRW-UHFFFAOYSA-N 457.983 3.359 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223059471 HDYCCLBUQVPEMT-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1C 223642893 MPFNLIXMQQEROV-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1N1CCCC1=O 224679089 XPSHIAKRGGKRIZ-UHFFFAOYSA-N 457.596 3.286 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224804002 XCRCMTGOPXSRKX-GOSISDBHSA-N 480.030 3.212 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225432855 ZYKKTQJZVULPCU-HSZRJFAPSA-N 487.666 3.446 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260821381 XWIDHIGZMNDQCY-OAQYLSRUSA-N 487.666 3.444 0 40 JGAB C[C@H]1Cc2ccccc2N1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260901639 MQFFZUPTEOPRIH-ICSRJNTNSA-N 459.587 3.184 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 260928647 JYOGNWCIGCGMFR-XLIONFOSSA-N 466.625 3.129 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NCc1ccco1 408648861 CNOQKHMNMCURAC-JUJAOGAQSA-N 481.335 3.489 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 408664630 QTTXVFBWUTYZDF-GOSISDBHSA-N 498.532 3.196 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1 408666896 TVUKIUPDZVCZLC-DODAUVCRSA-N 460.486 3.220 0 40 JGAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)c1 409125104 CBDNPVOEWCQSJS-AWEZNQCLSA-N 453.524 3.044 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375326 JDOBLWYYDVJPQM-UHFFFAOYSA-N 486.525 3.270 0 40 JGAB Cc1cc(OC[C@@]2(CC(N)=O)CN(C(=O)c3ccc4ccccc4n3)CCO2)ccc1Cl 585286868 RQKUWTLVVWDRDK-XMMPIXPASA-N 453.926 3.362 0 40 JGAB CS(=O)(=O)c1ccc(F)c(C(=O)NCCCOc2ncc(C(F)(F)F)cc2Cl)c1 1521098353 IPXHINXVDASNHA-UHFFFAOYSA-N 454.829 3.495 0 40 JGAB COCc1ccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1 1565556125 NTSRHJXPDUIGNF-LBNVMWSVSA-N 471.557 3.265 0 40 JGAB NS(=O)(=O)c1cc(C(=O)Nc2cccc(C[S@](=O)c3ccccc3)c2)cc2c1CCC2 1629216681 YDQQDMVQRSMNFT-PMERELPUSA-N 454.573 3.383 0 40 JGAB O=C(NC[C@@H](O)CO)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCC1)CCCCCO2 2037949493 KBQLJKOATNBFIM-RUZDIDTESA-N 452.595 3.278 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 924137 RSADINZWFLVRHQ-UHFFFAOYSA-N 468.623 3.283 0 40 JGAB CCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OCC 2398550 QCCOPOBRLMYBSC-JAIQZWGSSA-N 483.546 3.189 0 40 JGAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 2601823 GERYPDLJHCJOSG-CQSZACIVSA-N 466.512 3.294 0 40 JGAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1OC 2690401 ATQOZKMVWXIDLD-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3248280 BFTLIKOWDQTCMI-UHFFFAOYSA-N 464.609 3.129 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 3358934 HCSAGUJEGQUBFE-QHCPKHFHSA-N 463.559 3.143 0 40 JGAB Cc1cc(NC(=O)Cn2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2=O)no1 3407752 VYEBZLZJWFUZEL-UHFFFAOYSA-N 492.557 3.175 0 40 JGAB CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1N(O)c1ccccc1 5759937 GXDYWSSBLGWWEA-QIPDWXLVSA-N 491.496 3.274 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCCCC2)cc1 6239816 FFESSJAQMOYTLL-HSZRJFAPSA-N 460.538 3.155 0 40 JGAB CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C 6530411 RVOCDQDBLSFRMO-UHFFFAOYSA-N 479.587 3.375 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c(C)c1 8705116 WFMZQMNBEYUEER-ZDUSSCGKSA-N 452.580 3.263 0 40 JGAB CCn1cc(C(=O)NCCCCCC(=O)NCCc2ccc(O)cc2)c(=O)c2cc3c(cc21)OCO3 8880041 MPUXJZGNLGTLTC-UHFFFAOYSA-N 493.560 3.105 0 40 JGAB biogenic O=C(CSc1nnc(-c2ccc(F)cc2)o1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 9223805 LKJYVIVVBZIJIZ-KRWDZBQOSA-N 495.536 3.412 0 40 JGAB CCOC(=O)c1c(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)sc(C)c1C 9290011 LWKKAIBQSLSTQN-UHFFFAOYSA-N 461.565 3.352 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9450407 JJZRDWZXHGLZKT-QHCPKHFHSA-N 470.570 3.157 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1C 9495703 HEJCJOPSHKLHAB-PKTZIBPZSA-N 463.578 3.298 0 40 JGAB CCC(CC)NC(=O)COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCCC1 9561814 BFHZTKOFXJRCGP-UHFFFAOYSA-N 467.632 3.169 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9582985 KYFDWPYTPWGIBO-UHFFFAOYSA-N 457.487 3.047 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9610111 VWYBGSWYUWBPHK-MDWZMJQESA-N 467.591 3.362 0 40 JGAB Cc1sc2ncn(CC(=O)Nc3nc(-c4ccc5c(c4)CC(=O)N5)cs3)c(=O)c2c1C 9721412 XZRMWVOEYFGRKU-UHFFFAOYSA-N 451.533 3.332 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(C)cc2C)cc1 9745363 JDKXFAYWMKQSOZ-HXUWFJFHSA-N 457.596 3.300 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccco2)cc1 9796633 BBROIPMYYRCOFV-UHFFFAOYSA-N 471.554 3.267 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1Cc3ccccc3C[C@@H]1C(=O)OC)n2CC 9966705 BJMOWNCDFOERMS-OAQYLSRUSA-N 481.574 3.452 0 40 JGAB CCc1ccc(NC(SCC(=O)NCc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973722 GSAWMCBBVMMPTH-UHFFFAOYSA-N 480.590 3.281 0 40 JGAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10213204 WPKGTDACSDSKPI-UHFFFAOYSA-N 482.002 3.163 0 40 JGAB COc1cc2ncn(CCCC(=O)N(C)Cc3cnn(-c4ccccc4)c3)c(=O)c2cc1OC 10764027 LBMGIFKQOMXNEK-UHFFFAOYSA-N 461.522 3.038 0 40 JGAB O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 11256426 RNIJFJNKYGCHDJ-UHFFFAOYSA-N 450.507 3.314 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 11335694 CNSCLMJMHVDFTG-KRWDZBQOSA-N 487.578 3.312 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996883 GHKDZLUTZBZPHM-KRWDZBQOSA-N 471.535 3.188 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12480961 WWRVMFWVGPAUNP-INIZCTEOSA-N 468.508 3.094 0 40 JGAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)n2)cc1 12561160 CHJFJKMMJALBLG-UHFFFAOYSA-N 470.576 3.490 0 40 JGAB Cc1cccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)c1 12692246 ISSMBGIBHYJNFO-UHFFFAOYSA-N 453.564 3.025 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)NC(=O)N[C@@H]1C 12768636 FAEZSZPYYBDFNT-GFCCVEGCSA-N 464.975 3.317 0 40 JGAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12773188 RWMHQESFLPMYHL-MRXNPFEDSA-N 481.524 3.374 0 40 JGAB COc1ccc(N(CC(=O)N[C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12906494 VABLTZJLHSTVEK-LAUBAEHRSA-N 474.579 3.357 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 12930750 YFQNUYNXGAHTOY-UHFFFAOYSA-N 459.446 3.332 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2 12984065 NXJCHBZRWJQTJG-LFPIHBKWSA-N 469.563 3.374 0 40 JGAB O=C(O)c1ccc(Br)c(S(=O)(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1 13079346 GDXCNRSKDOYQGO-UHFFFAOYSA-N 498.380 3.394 0 40 JGAB c1csc(CN2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)c1 13101689 MMQHSQQYDHGPEP-UHFFFAOYSA-N 455.653 3.396 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCC2CCCCC2)C(C)C)c1 13110244 PRUYQJRPEZYWRZ-NRFANRHFSA-N 451.633 3.168 0 40 JGAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNC(=O)c1ccco1 13506866 YZFHDDNCJZMRQR-YKSBVNFPSA-N 467.566 3.126 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 13757821 OPHSDWRWHRHZME-QHCPKHFHSA-N 469.607 3.334 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OC 13891493 JTMJQFWKVZSJDG-UHFFFAOYSA-N 456.524 3.093 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3nc4ccccc4s3)CC2)cc1 14202452 FMOWTHOUMGNZEX-UHFFFAOYSA-N 459.593 3.065 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3ncccc3c2=O)cc1OC 14244030 CXLXTGVZCGWOIR-SFHVURJKSA-N 475.530 3.248 0 40 JGAB CC[C@]1(C)NC(=O)N(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 14247016 SBNQVVZERPGOAC-NRFANRHFSA-N 476.327 3.402 0 40 JGAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)[C@@H](Sc2ccccc2)c2ccccc2)CC1 14850037 HHBKHWAWDAKGOE-IBGZPJMESA-N 489.644 3.111 0 40 JGAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCCN1CCOCC1 19894431 LXAKIAPUVMYMDT-UHFFFAOYSA-N 458.481 3.232 0 40 JGAB Cc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1 21884452 HCPMZEAOTNAJSD-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB Cc1cc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C(F)(F)F)CC2)nc(C(C)C)n1 22242418 YLDRYWMISNKHPE-IBGZPJMESA-N 490.530 3.337 0 40 JGAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 22629255 CZRJCKXLFRTLOF-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)[C@@H]1C 22915635 YHERUNZVVFHAEK-ZHALLVOQSA-N 454.537 3.202 0 40 JGAB C[C@@H](C(=O)Nc1ccc(SC(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1 22930803 OCUMGNGQMYVQNO-KRWDZBQOSA-N 454.587 3.349 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C 23123072 WNACTVFWWKHIEH-TVHGACNRSA-N 491.654 3.241 0 40 JGAB O=c1ccc(-c2ccccc2Br)nn1Cc1nc(-c2ccc3c(c2)OCO3)no1 23126882 LNAZLWODGLEIHB-UHFFFAOYSA-N 453.252 3.500 0 40 JGAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 24881433 LOQSLJYECRLCQC-HXUWFJFHSA-N 458.971 3.342 0 40 JGAB COc1cccc([C@H](CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)N2CCCC2)c1 27341854 JARLAGOLLABYRH-QFIPXVFZSA-N 450.514 3.256 0 40 JGAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 32497872 NHZYJTAFKTVNCZ-UHFFFAOYSA-N 466.494 3.434 0 40 JGAB O=C(c1cccnc1OCC(F)(F)F)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 32796919 AZABMXGNZCFNLY-UHFFFAOYSA-N 469.485 3.400 0 40 JGAB CSc1ncc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)n1-c1ccc(F)cc1 32820394 QIZSLQMWNKJYAH-UHFFFAOYSA-N 460.556 3.187 0 40 JGAB O=C(OCc1nccn1C(F)F)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 32853953 UFMYNKPZFVIFJK-UHFFFAOYSA-N 476.505 3.146 0 40 JGAB CC[C@H](C(=O)N1CCC(NC(=O)c2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 32865728 QZWGTTLFICLLJU-HXUWFJFHSA-N 452.946 3.366 0 40 JGAB Cc1ccc(NC(=O)c2nnc(COC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)s2)cc1 32903457 CRCSFVVFHMLFEE-HNNXBMFYSA-N 466.519 3.346 0 40 JGAB COC(=O)c1c(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc(C)c1C 34737629 HMGCLYHTDAFRSV-SXNPGTFUSA-N 499.976 3.236 0 40 JGAB COc1ccc(N(CC(=O)N[C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 35828480 VABLTZJLHSTVEK-UTKZUKDTSA-N 474.579 3.357 0 40 JGAB Cc1nc2n(c(=O)c1C)CN(CCN1CCOCC1)CN2c1ccc(Oc2ccccc2)cc1 38830003 HOTKEWHGTJZXMM-UHFFFAOYSA-N 461.566 3.353 0 40 JGAB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCC(=O)N1CCC[C@H]1c1cccs1 39983733 GKIBNOVHOABGRV-DFBJGRDBSA-N 481.574 3.342 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(OC)c(Cl)c1 51316590 LNHJQKRGZYKYAX-UHFFFAOYSA-N 499.936 3.288 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 57608004 CVVLPQMHNYDXHS-JOCHJYFZSA-N 466.586 3.427 0 40 JGAB Cc1cccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)c(=O)[nH]c12 57643272 SNJWUGXMMYEOST-JOCHJYFZSA-N 462.529 3.192 0 40 JGAB Cc1cc(=O)c(C(=O)NCc2ccc(OCCN(C)C)cc2)nn1-c1cccc(C(F)(F)F)c1 59420019 PSFICAXNCOAXPI-UHFFFAOYSA-N 474.483 3.430 0 40 JGAB O=C(NCCCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl)c1cccc(O)c1 62620510 CXXPAHRBTPQROD-UHFFFAOYSA-N 467.835 3.237 0 40 JGAB Cn1cnc(S(=O)(=O)Nc2cccc(C(=O)OC[C@H]3CCCN3C(=O)OC(C)(C)C)c2)c1Cl 62621120 RFQZXHFGUQGJMK-MRXNPFEDSA-N 498.989 3.431 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1ccccc1 66089664 VYWDFNAFGQDHLX-HNNXBMFYSA-N 468.487 3.020 0 40 JGAB NC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96114475 YQPQVQPASJCUSK-QGZVFWFLSA-N 457.438 3.471 0 40 JGAB biogenic CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)N4CCC(O)CC4)cc32)n1 96156535 BIGMFVYFFASCIR-JOCHJYFZSA-N 459.550 3.248 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3CCCc4ccccc43)C2=O)cc1OC 97993235 ORWKFYMNTQJING-PXLXIMEGSA-N 481.574 3.309 0 40 JGAB CCOC(=O)N1CCN(C(=O)COc2c(-c3ccc(N(C)C)cc3)oc3ccccc3c2=O)CC1 103783653 NGICQIMNWJALSO-UHFFFAOYSA-N 479.533 3.206 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222919955 OJWHDYRBMYNSNP-QHCPKHFHSA-N 487.666 3.444 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222949500 GCKLIERDHVKTBK-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCC(C)CC2)cc1OC 223040512 GDDUPOLAKUJXPB-FXBPSFAMSA-N 455.555 3.306 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)ccc1OC 223598202 IHHDNEVIKAKMBZ-UHFFFAOYSA-N 458.540 3.097 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(=O)N1CCCC1 223605204 XESAUSQRKVEQTO-UHFFFAOYSA-N 454.548 3.442 0 40 JGAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1C 223935174 KEERRRDLEJCVTE-UHFFFAOYSA-N 458.624 3.473 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224528688 DMQPHNDDLLMQLB-QFIPXVFZSA-N 489.638 3.022 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)s2)c1 224530650 QWEJAOIDBMFLKV-UHFFFAOYSA-N 471.608 3.227 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 224532398 OCGNNTUAHNETNC-QRWLVFNGSA-N 462.568 3.277 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 225253463 ZCWQMXSTEHTATC-KRWDZBQOSA-N 474.579 3.001 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)s2)cc1 225379242 PPZLRCZFDXTGQA-VMPITWQZSA-N 483.619 3.119 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 226020521 HAYYRZGKRCXIPF-UHFFFAOYSA-N 450.944 3.194 0 40 JGAB COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@]1(O)C(C)C 248203472 XXVMXJGTSLITBN-MZKRTTBSSA-N 478.517 3.306 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@@H]12 248242080 OVPDZABTUZMGJQ-HWWNOSSNSA-N 484.599 3.019 0 40 JGAB CN(C)c1cccc(OCC(=O)N2CCC[C@@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)c1 257286411 PLNDZOWMUFVBPD-JOCHJYFZSA-N 476.581 3.210 0 40 JGAB Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)CC4(CC(=O)O)CCCC4)CC3)c2n1 257329575 XKNMQRDLRAOIPZ-UHFFFAOYSA-N 454.571 3.153 0 40 JGAB COc1cc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(C)(=O)=O)c(OC)cc1Cl 260816653 YECOVAQIIRJHMF-CYBMUJFWSA-N 456.948 3.009 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260882010 CDDQVSMTEHYIDY-MOPGFXCFSA-N 491.629 3.486 0 40 JGAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260890359 CNAHZZCOHWTNFA-DLBZAZTESA-N 452.960 3.149 0 40 JGAB COc1ccc(OC)c(CNC(=O)c2nc([C@H]3CCCN3c3ncccn3)n3ccccc23)c1 306144477 ZGHOPLZYPCKGHG-HXUWFJFHSA-N 458.522 3.413 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C 408558050 IENPYMHWCAQAOM-UHFFFAOYSA-N 471.623 3.143 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408589951 GLYIWLIKWKWNNZ-AWEZNQCLSA-N 475.920 3.374 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1 408654265 GDAQQUMBYMMVHE-PTRHGPIFSA-N 460.486 3.220 0 40 JGAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662695 PFLPKRYQDUUVEA-OLZZFSTQSA-N 462.502 3.380 0 40 JGAB CCOC(=O)c1sc2nc(C)cc(OC)c2c1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 408739199 ZKCOKYJDDKTFRM-ZBFHGGJFSA-N 499.545 3.363 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1 409035785 KEZBLFJESJXJLS-YMFQVDJJSA-N 452.532 3.179 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409057587 KDFLXCBLBNGFAQ-LOSJGSFVSA-O 457.554 3.086 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(C)cc2)cc1 409067102 JFSPTJMHFBNIHW-TYDGBJDKSA-O 474.537 3.037 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2CC)cc1 409151359 AVEVZWRFLSWOOX-IBGZPJMESA-N 495.649 3.395 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2Br)C1=O 409245168 OIZVYKVGUZURKB-OVCLIPMQSA-N 490.310 3.006 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)c(C)c1 575424046 JUZVMZDJSPGVND-JWQCQUIFSA-N 498.670 3.450 0 40 JGAB Cc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(CC2CCOCC2)C[C@H]3c2ccccc2)cc1 585106887 KKTCVNJQLHHUCY-LSYYVWMOSA-N 462.590 3.188 0 40 JGAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)CO)CC3)n2)s1 585263333 CDUPFNHCUGFQNS-FQEVSTJZSA-N 471.627 3.314 0 40 JGAB COC(=O)C[C@@H]1c2cc3cc(OC)ccc3nc2Oc2cc(C)n(CCc3cnc[nH]3)c(=O)c21 604404147 DFJWDQGNUUCUEI-GOSISDBHSA-N 460.490 3.480 0 40 JGAB biogenic CN1CCOCCCCC2(CCN(C(=O)c3ccnc(O)c3)CC2)COc2ccccc2C1=O 643580112 QTMJVNRKUARALJ-UHFFFAOYSA-N 467.566 3.361 0 40 JGAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCC[C@@H]3CCCN(C)C3)ccc21 643583780 LKMCLBSXHSZAKS-NRFANRHFSA-N 458.647 3.181 0 40 JGAB COc1ccc([C@@H](CC(=O)N[C@H](Cc2ccccc2)c2nc[nH]n2)c2oc(C)cc(=O)c2O)cc1 1547138798 RZIBGEDKZLEULE-NHCUHLMSSA-N 474.517 3.403 0 40 JGAB biogenic COc1ccc2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc(=O)c2c1OC 936018 AGJGHDIXVSQRJZ-UHFFFAOYSA-N 451.504 3.329 0 40 JGAB aggregator COc1ccc(CCNC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1OC 1321035 KPIBDRFPCCPTKT-INIZCTEOSA-N 484.622 3.380 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc(OC)c1 1459542 PNWPDTTZHOBUIJ-UHFFFAOYSA-N 453.491 3.426 0 40 JGAB COc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)ccc1OCCC(C)C 2222569 DTTUHUWESGFVRC-HAHDFKILSA-N 477.586 3.392 0 40 JGAB COc1cccc(NC(=O)CN(C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c2cc(C)cc(C)c2)c1 2692692 MJAGTELZXADAAH-UXHICEINSA-N 459.593 3.026 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3324231 OSIIREIWQBKERL-UHFFFAOYSA-N 486.999 3.301 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3560375 KSUXKDNBHVXBID-UHFFFAOYSA-N 463.987 3.216 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6134473 UYJYDDWLJLBTJT-IBGZPJMESA-N 487.557 3.102 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6481486 AXVIFXPYUAMVGE-QGZVFWFLSA-N 457.600 3.084 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1 6488941 CAPZUXMEFHRMMQ-OTMARIDSSA-N 473.348 3.154 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cc(C)n(Cc4ccco4)c3C)CC2)cc1 8726150 GZHLSNWPDOCKMN-DHZHZOJOSA-N 495.601 3.495 0 40 JGAB CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9111817 LWUZCXIRYXPLFY-UHFFFAOYSA-N 463.625 3.032 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 9125251 LIVKQBBSTWNZCE-UHFFFAOYSA-N 478.456 3.417 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CC3)c2)CC1 9156420 FBBRGTOTPZJIFC-UHFFFAOYSA-N 483.634 3.468 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccccc3F)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9158867 DMUBNBDPHCNFHH-ZNMIVQPWSA-N 494.610 3.335 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9283712 ANUHTBJRWOCVPR-UHFFFAOYSA-N 493.607 3.293 0 40 JGAB COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccco2)cc1 9392315 HFJPYDHJFVSLDK-HXUWFJFHSA-N 475.548 3.200 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9428635 LOJJPWKBRGMWBN-WSOYEBOPSA-N 481.508 3.465 0 40 JGAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9493614 WWZXQRAMXHUVSV-UHFFFAOYSA-N 466.559 3.236 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9596693 QVAOWJCMXSICOZ-OXJNMPFZSA-N 488.997 3.474 0 40 JGAB CCN1CCN(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(C)cc2)C(=O)C1=O 9599704 OMRUZFYRSBRQGN-OAQYLSRUSA-N 497.393 3.126 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 9631293 VPBFINCXWHECET-NRFANRHFSA-N 458.580 3.455 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 9678796 AAYBFMJVOWTYPL-NRFANRHFSA-N 468.583 3.315 0 40 JGAB COc1ccc(-c2noc(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)n2)cc1OC 9905514 MQKAVOPZGKOZQH-UHFFFAOYSA-N 465.510 3.024 0 40 JGAB Cc1c(O)ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(=O)oc12 11244047 VWZURUHJMMSPRW-UHFFFAOYSA-N 475.494 3.090 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C(F)(F)F)n2N)cc1 12565355 XTYKTPDUXWSWJA-QGZVFWFLSA-N 476.484 3.489 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)cc1 12789906 XPCIQJKIPRZXSJ-UHFFFAOYSA-N 481.530 3.250 0 40 JGAB Cc1cccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CCCS4)c1 12887968 FSJUGRACYFOQGI-LLVKDONJSA-N 460.606 3.469 0 40 JGAB CC(C)CCn1c(SCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 13074730 WIVGPDNCWWWFTG-UHFFFAOYSA-N 494.573 3.063 0 40 JGAB COc1ccc(-c2csc3nc(C)nc(N4CCN(CC(=O)NC(C)C)CC4)c23)cc1OC 13109696 DPLQPNMCCOOXBQ-UHFFFAOYSA-N 469.611 3.331 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1 13503249 HOZMIGVHWRNSGM-UHFFFAOYSA-N 489.981 3.178 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1OC 13581760 LVXDOUCHZUQHBR-UHFFFAOYSA-N 498.601 3.206 0 40 JGAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2c1CCC2 15882786 ZTTONXSELNFCNA-UHFFFAOYSA-N 474.029 3.090 0 40 JGAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC 16195382 MTOBZYIWNDJXPJ-OQLLNIDSSA-N 461.268 3.107 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)ccc1OCc1c(C)noc1C 16909057 KOCBHDCVSAAUTH-UHFFFAOYSA-N 488.518 3.078 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1cccc(Cl)c1 19817730 UUEQHMLUKXKPJM-UXHICEINSA-N 458.921 3.008 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N[C@@H](C)c1ccc(Br)cc1 20022625 RYMQXOSGHLJXBK-AWEZNQCLSA-N 455.374 3.264 0 40 JGAB CC(C)[C@@H](C(=O)O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)CC[C@@H](C)O 22061293 ICSQZMPILLPFKC-ZHRRBRCNSA-N 451.527 3.133 0 40 JGAB endogenous,world O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 22229429 DSWWYBQGSQWNOE-UHFFFAOYSA-N 484.405 3.465 0 40 JGAB Cc1ccc(-c2noc(CN3CCN([C@H](C)c4nc(N)nc(Nc5ccccc5)n4)CC3)n2)cc1 22824368 CJAVFFSOCRCPNM-GOSISDBHSA-N 471.569 3.435 0 40 JGAB CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C(=O)CC)cc2)cc1OCC 23078944 LODDTFQCKCMVNX-UHFFFAOYSA-N 457.523 3.358 0 40 JGAB COc1cc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccc(F)cc45)C3)C2=O)cc(OC)c1OC 30904019 MCNAIPCHLFJIPQ-IBGZPJMESA-N 453.470 3.023 0 40 JGAB COc1cc2ncn(CCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)c2cc1OC 32124459 HTUJMYYMJXYWCT-UHFFFAOYSA-N 454.914 3.297 0 40 JGAB biogenic O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)Nc1cccc(Cl)c1 32640160 YCJUQTBQIPFSKX-WBVHZDCISA-N 471.938 3.332 0 40 JGAB O=C(CN1CCN(Cc2ccccc2)CC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 32801921 XORSTNZKOOJHOW-UHFFFAOYSA-N 475.662 3.272 0 40 JGAB O=C(NCc1ccccc1Cl)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301033 AMJHCRNAZICVCL-UHFFFAOYSA-N 477.030 3.442 0 40 JGAB O=C(CCNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 33474750 XJBJPQQSBKBNCX-NBVRZTHBSA-N 457.939 3.313 0 40 JGAB CCCn1cnc2nc(COc3ccccc3NC(=O)COc3cccc(F)c3)cc(=O)n21 41077135 KFVYOGJBLDAZLO-UHFFFAOYSA-N 451.458 3.037 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)cc2c1 57643277 HJYZCIBRDJYOED-QFIPXVFZSA-N 462.529 3.192 0 40 JGAB COc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 61695596 ARYGVPLLLASQSX-UHFFFAOYSA-N 486.638 3.021 0 40 JGAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2cccc(Br)c2)c1=O 67235334 YCYXDYCMWJWIRB-UHFFFAOYSA-N 467.323 3.107 0 40 JGAB CCCN(CCC)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337241 ZFRXVVLDPCAQCS-UHFFFAOYSA-N 482.050 3.330 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccccc1Cl 71328423 YWLVETJRVDYGGV-UHFFFAOYSA-N 453.842 3.084 0 40 JGAB CCCC[C@@H](C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101072860 QZGASFHHGGCKLT-ZTMHAQLSSA-N 451.519 3.033 0 40 JGAB COc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)cc1 102773522 FFEXWLQEJQCFAH-NCUQIHQESA-N 488.612 3.372 0 40 JGAB O=C1C[C@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1cccc(Cl)c1 103271887 PNFNQBIMRLNTGN-INIZCTEOSA-N 462.940 3.341 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 103460724 PUMDALWCAGVJMJ-PBZQEHOFSA-N 477.948 3.343 0 40 JGAB CCOc1ccc(N2C(=O)/C(=C\Nc3cccc(S(N)(=O)=O)c3)c3ccccc3C2=O)cc1 104185430 XPVMPJJKCCWMLX-JCMHNJIXSA-N 463.515 3.373 0 40 JGAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 222633922 UAEXVEDUWRBHBJ-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1 222905561 WJUUXEQFCFFFLN-UHFFFAOYSA-N 472.563 3.327 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222997843 LFVDCINDQUXXBF-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223032101 FUBIHXCSYMGVFJ-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 223102754 BAHOYXLUISAOLV-OALUTQOASA-N 491.629 3.486 0 40 JGAB COC(=O)c1c(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 225503504 NDQKSMFLNLNKAU-UHFFFAOYSA-N 450.582 3.122 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 225683380 SZMHSTGXCQNIOE-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2O1 225818826 UROUYLXNJVXVHK-IBGZPJMESA-N 474.579 3.423 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)s1)c1ccccc1Cl 225861340 HBJAGKKPBHBAFB-UHFFFAOYSA-N 474.955 3.108 0 40 JGAB COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc(F)cc2)n1 225946922 VYBRJAPSQDKBER-UHFFFAOYSA-N 452.559 3.438 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260869388 ASEKQGIDGSWQKD-UXHICEINSA-N 489.638 3.102 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(Cl)c1 408657217 GXHSZZYYFULMJE-VUEDXXQZSA-N 450.878 3.447 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1 408670859 YGTSGDQLURVWFY-YCASGBEESA-N 475.501 3.142 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)c(C(=O)O)c3)c(=O)n2[C@@H]1c1ccccc1 408872664 NTCUQRSAIACJPO-JKALPCAWSA-N 497.960 3.171 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCC(=O)OC 409251240 UFXFMHRZHAHCPD-VXLYETTFSA-N 488.493 3.451 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409354868 ATRHDGMYQBXALF-BKUYFWCQSA-N 480.542 3.250 0 40 JGAB C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1 515574001 IUMJNPVJEYGHHC-GOSISDBHSA-N 496.970 3.474 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1cc(C)cn1 585275081 VXROJWZZAXETDB-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccccn2)CC(=O)N1 643556396 JQTRBSWMDYBGEB-LJQANCHMSA-N 487.000 3.311 0 40 JGAB COC(=O)c1cc(OC)c(S(=O)(=O)N[C@@H](CCO)c2ccc(Cl)c(Cl)c2)s1 1669132693 JEMUNBRUJYXNGB-LBPRGKRZSA-N 454.353 3.252 0 40 JGAB Cc1cc(NC(=O)CSc2nnc3n(CC(=O)NC4CCCCC4)c4ccccc4n23)no1 1325828 NXQFTZSTDZNMCH-UHFFFAOYSA-N 467.555 3.160 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2156899 JDIRZBQWEWONMY-VMOHIOPYSA-N 496.972 3.489 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3ccccc3Cl)c(=O)[nH]c2c1 2952085 SJYZIDGIBTVWTA-UHFFFAOYSA-N 471.941 3.049 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1 3346533 GIWGFSPUTDHSJD-UHFFFAOYSA-N 490.589 3.453 0 40 JGAB Cc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1 3403238 VEBHNJGKLLLTJU-INIZCTEOSA-N 459.549 3.168 0 40 JGAB COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cc(C(N)=O)ccc4OC)ccc3c2=O)cc1 3632401 PHYAKKFPSXQVKD-UHFFFAOYSA-N 476.514 3.417 0 40 JGAB O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12 4236001 GTMIAOHQAQWIMO-OAQYLSRUSA-N 476.533 3.203 0 40 JGAB biogenic,in-vitro COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 4400414 HVXTYKCJLGMSOL-QHCPKHFHSA-N 463.563 3.338 0 40 JGAB CCOC(=O)[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 5328364 KFOSCNCDHCQHRR-JAPHVTHTSA-N 470.474 3.023 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)s1 6135543 GQDWRLBOCHKTAQ-UHFFFAOYSA-N 453.553 3.483 0 40 JGAB C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)C1 6283155 XGVVAKXAQOSSLZ-QRQCRPRQSA-N 450.543 3.222 0 40 JGAB CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1 6550562 UTXFZWGAQDXNLL-UHFFFAOYSA-N 477.656 3.244 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc(-c3cc(Cl)ccc3OC)n[nH]1)n2CC 8720149 HKXYFBMIRCBBPI-UHFFFAOYSA-N 489.989 3.446 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 8721199 KKCWSILBCRRIPH-UHFFFAOYSA-N 478.622 3.431 0 40 JGAB Cc1ccccc1CN(C)C(=O)COC(=O)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C 8745398 VUVMXFAPMRAECS-OAQYLSRUSA-N 466.987 3.153 0 40 JGAB CC(C)[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 8995629 VTHSSPXBDLVFRZ-KNQAVFIVSA-N 477.521 3.122 0 40 JGAB biogenic Cc1ccc(-n2cnnc2SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1Cl 9206200 UUSLRAARXZSJSE-KRWDZBQOSA-N 469.032 3.280 0 40 JGAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC 9295439 JLDFXZKIPFULAW-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 9414922 DXBZZHNZZYGUEJ-UHFFFAOYSA-N 488.573 3.410 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9493935 MZAFYCNNJCYSQE-IBGZPJMESA-N 456.593 3.062 0 40 JGAB COc1cc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc(OC)c1OCC(N)=O 9513035 TZUSEKMRIOUAGQ-HXUWFJFHSA-N 458.561 3.479 0 40 JGAB CCCn1c(CSc2nnc3n2CCCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9712920 PAYSKTYNHPVYLO-UHFFFAOYSA-N 490.655 3.077 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1F 9747643 UDVKIUCNXMGZPS-MRXNPFEDSA-N 467.950 3.167 0 40 JGAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccc(F)cc2)CC1 9867355 KXRZOGLWJYPUAQ-MUUNZHRXSA-N 486.547 3.164 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9954349 DZUCOOAWTCRHNS-UHFFFAOYSA-N 464.547 3.275 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)C(=O)Nc1cccc(Br)c1 11375361 IVHVWMLEMPXRHG-WMLDXEAASA-N 496.431 3.176 0 40 JGAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)COc2ccc(Cl)cc2Cl)c1=O 12072146 ZHPWQZUKXWRGNF-UHFFFAOYSA-N 486.359 3.452 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12522064 QADLSNNQRNOWNG-UHFFFAOYSA-N 458.515 3.018 0 40 JGAB Cn1ccnc1[C@H](NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)c1cccc(F)c1 12604417 PXCAWIRFQAPCOR-LJQANCHMSA-N 485.313 3.214 0 40 JGAB O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12616786 XAVGFFNBJQHOLD-UHFFFAOYSA-N 464.572 3.335 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc(Br)s2)CC1 12675905 RQZCRKUSGBVLGM-UHFFFAOYSA-N 498.468 3.253 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2Cl)C[C@@H](C)O1 13101572 LBZIICXLCOIZCB-CALCHBBNSA-N 496.004 3.239 0 40 JGAB CC(C)[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503118 VDCACOFIGMYNSF-JOCHJYFZSA-N 495.642 3.278 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc2C1 13567164 DEQZIFUZSLWHFN-UHFFFAOYSA-N 465.579 3.165 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccc(Br)cn1 13572604 ICQFDQPSUFREQE-OLZOCXBDSA-N 479.425 3.082 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(Br)cc2)cc1 13632864 FDNDPOJSRASWNA-UHFFFAOYSA-N 468.417 3.021 0 40 JGAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)NCCCN3CCOCC3)CC2)cc1 13691227 ADGDSMWQDPNANX-UHFFFAOYSA-N 474.621 3.269 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CC(=O)NCc3cccs3)cc2)cc1 13716746 QAGFFPQXSCIJES-UHFFFAOYSA-N 457.577 3.110 0 40 JGAB COC(=O)Cc1cc(O)nc(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)n1 13986643 HMOXIXGVTRMLGT-UHFFFAOYSA-N 469.519 3.068 0 40 JGAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)NCC(=O)Nc1ccc(F)c(F)c1F 14897890 IKQZYHQDQNOFIX-FPYGCLRLSA-N 465.432 3.379 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@H]2C(=O)N(C)C(=O)[C@H]12 15320369 WVBGGEIQWSZQEL-PLLBJWBMSA-N 469.994 3.038 0 40 JGAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(NC(C)=O)ccc1OC 15444265 AEGFXSCWMWFPLO-UHFFFAOYSA-N 450.333 3.495 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@@H](c1ccco1)N1CCCCC1 15477098 QZPTYBPEQGLONJ-SFHVURJKSA-N 484.416 3.054 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19818511 DIFVHJXYHYZOAD-VXKWHMMOSA-N 467.522 3.205 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19818525 ZVIKGYVWSVYXRT-FGZHOGPDSA-N 467.522 3.205 0 40 JGAB CCOC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)c1 21997869 LBZFLYHNWXLFSL-UHFFFAOYSA-N 491.566 3.389 0 40 JGAB CCOc1ccc(NC(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)cc1S(=O)(=O)N(CC)CC 22585444 GMPKDXARVHRLLV-INIZCTEOSA-N 487.578 3.047 0 40 JGAB O=c1c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c(=O)n1C[C@H]1CCCO1 23126721 NKOFIXCVWHWXTG-MRXNPFEDSA-N 483.322 3.203 0 40 JGAB CCOc1ccc([C@@H](NCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)C(C)C)cc1OCC 24777969 XEICGRAHKSJKMO-ADUWNVSDSA-N 474.602 3.303 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 27514562 WCMMLOPOZYMVRR-RUZDIDTESA-N 475.586 3.215 0 40 JGAB C[C@H](SCc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 28084507 RMWHOALJMYTYIT-FXAWDEMLSA-N 455.605 3.464 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 29843101 WUTRANNKKXDSNZ-DENIHFKCSA-N 491.679 3.423 0 40 JGAB CCOCc1ccc(CNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)cc1 30122977 SSGFIHONBDYNBA-OAQYLSRUSA-N 450.626 3.248 0 40 JGAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1 33693012 UUBOZGHALPXEID-CQSZACIVSA-N 457.531 3.114 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCc2ccccc21 38140735 JDZSNVLPFSKERG-UHFFFAOYSA-N 469.545 3.112 0 40 JGAB aggregator COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccco3)n2)c1 41104873 DNHLNBDMCYFGTL-QGZVFWFLSA-N 480.546 3.298 0 40 JGAB O=C(CCn1c(=O)c2ccccc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12)NC1CCCCC1 48988735 FPJPKGXAELAAOJ-UHFFFAOYSA-N 497.958 3.491 0 40 JGAB CS(=O)(=O)Nc1cccc(Cn2c(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc32)c1 55104341 JKDRSPQPCOHRGS-UHFFFAOYSA-N 470.576 3.495 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)CNC2(c3ccc(Cl)cc3)CCCCC2)cc1 58168928 XKJXQJBTHKHLDF-UHFFFAOYSA-N 450.004 3.095 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 59246216 GGXUCPKUABKUAN-GJISQHIDSA-N 497.576 3.339 0 40 JGAB CCOc1ccccc1N1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 62646939 OPBFSLMJMXWGLI-FQEVSTJZSA-N 486.638 3.019 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)O)c1 223664511 QGHBJVRGOXTFRH-LEWJYISDSA-N 450.520 3.106 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)O2 224489627 MTGAVTNCPJIRHP-FQEVSTJZSA-N 466.987 3.360 0 40 JGAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c(C)c1 224491142 VUSMIRSVGBVWBI-QFIPXVFZSA-N 460.596 3.323 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224653343 VNPCHPUPJBZODY-IBGZPJMESA-N 477.602 3.150 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224859871 GLZBNVCEICKEBI-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCc1ccc(OC)c(OC)c1 224871905 HTELEHLIIWMQDV-UHFFFAOYSA-N 490.622 3.179 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 225164700 OJBGLANZCJNNKC-QGZVFWFLSA-N 481.983 3.463 0 40 JGAB CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)s1 225271720 FBIDOBGGDUEBIE-MRXNPFEDSA-N 462.578 3.163 0 40 JGAB CN1CCN(Cc2nc(C3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cs2)CC1 225472060 UAAXYEYGAAVNKD-UHFFFAOYSA-N 454.562 3.393 0 40 JGAB biogenic,in-vitro CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225696520 XYOLEDUWYAGLCN-OAQYLSRUSA-N 473.639 3.072 0 40 JGAB COc1cccc(OC)c1CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 225996901 WMYFUVHYFLLLMZ-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB Cc1ccc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)s1 257278533 OCQAULJHYRBZMP-DEOSSOPVSA-N 461.603 3.010 0 40 JGAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCN(C)[C@@H](c2ccc(C(F)(F)F)cc2)C1 257298464 RLTFYMOJLHPZID-OAQYLSRUSA-N 478.515 3.277 0 40 JGAB CC(=O)N[C@@]12CN(C(=O)c3ccccc3Cn3ccnc3C)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257321436 WBROVXVAFHBHIE-GTNKKZTPSA-N 471.605 3.264 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1Cl 260850892 SQOXXFGDPHYHKY-CYBMUJFWSA-N 461.367 3.352 0 40 JGAB C[C@H](Oc1ccc(-c2coc3cc(O[C@@H](C)C(=O)O)cc(O[C@H](C)C(=O)O)c3c2=O)cc1)C(=O)O 263583716 VDGZSGYBLOIURE-RWMBFGLXSA-N 486.429 3.016 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(Cl)c2)cc1 408635866 IQVUHDNGPWYCGV-KRWDZBQOSA-N 468.959 3.214 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408665706 WDQORSRMGFWQAD-UHFFFAOYSA-N 484.505 3.331 0 40 JGAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1 409142786 BXJNOSWLFRQWSO-KGENOOAVSA-N 483.546 3.215 0 40 JGAB CC[C@@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 575423798 QHFVQCHSJMLQMF-ZYHUDNBSSA-N 489.251 3.188 0 40 JGAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1 583652766 ABCGFOGPNAWRRH-BHDDXSALSA-N 457.615 3.178 0 40 JGAB biogenic Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)cc1 585270177 AHEWYOXRAZKRKG-SANMLTNESA-N 451.567 3.303 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCCC3)cc2)C[C@@](O)(COc2ccc(F)cc2)C1 585279556 DAAOZOXZLCFZCI-NDEPHWFRSA-N 499.627 3.165 0 40 JGAB Cc1cc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)nn1-c1ccccc1 643555017 YAWMHPDEUMYFHR-NDEPHWFRSA-N 488.588 3.314 0 40 JGAB CC(=O)N[C@H](Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1 1325354 XKQSBYRUSVWZFR-JOCHJYFZSA-N 486.410 3.098 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2)nc(OC)n1 1771863 AAERXUPRSNECJK-UHFFFAOYSA-N 471.520 3.157 0 40 JGAB Cc1cc(OCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2121205 UUBNGEFLZPEMIV-GOSISDBHSA-N 455.894 3.434 0 40 JGAB biogenic C[C@H]1CCc2sc3c(c2C1)c(=O)n(-c1ccc(Cl)cc1)c1nnc(SCC(N)=O)n31 2376944 WDDOXWYFFNGFMF-JTQLQIEISA-N 459.984 3.451 0 40 JGAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OCC 2420189 MDXHIOIGTJJSOF-JCMHNJIXSA-N 481.549 3.366 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1c[nH]c2ccccc12 3366516 YOMYFSYGNKTAEW-PSKZRQQASA-N 461.927 3.125 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 4388801 HDYKSGDSTLIGMB-DUTUXMCTSA-N 469.607 3.163 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4cc(OC)ccc4n23)n1 6089399 YMSGGGJXOQSUTM-UHFFFAOYSA-N 471.564 3.492 0 40 JGAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6501176 XBGUGTJHTFWDFW-HNNXBMFYSA-N 466.007 3.455 0 40 JGAB NC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1 9102007 HOFDYNHPOYWGTR-UHFFFAOYSA-N 454.477 3.126 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9118691 JKNJUUQJJFYMSN-AREMUKBSSA-N 478.549 3.244 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9166372 ORYZICFGCBACMD-UHFFFAOYSA-N 494.602 3.331 0 40 JGAB Cc1ccc(-n2c(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)nnc2N2CCOCC2)cc1 9208945 VHFXEDKFAAPLSP-JOCHJYFZSA-N 479.606 3.105 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3CCSC3=O)ccc2N2CCCC2)cc1 9378539 QRKIMMYGDIIGNU-UHFFFAOYSA-N 490.607 3.204 0 40 JGAB O=C(CN(Cc1ccco1)S(=O)(=O)/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2 9439152 WTGCZFFEANBSRP-GXDHUFHOSA-N 454.504 3.492 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9487228 PRTQKCRPNFSAHK-UHFFFAOYSA-N 484.618 3.096 0 40 JGAB CCOc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1OC 9491259 NWNHFXJTQAYLCY-UHFFFAOYSA-N 469.991 3.068 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)c(C)c1 9492732 HSFYVDXFQQBFHR-UHFFFAOYSA-N 456.362 3.067 0 40 JGAB CCCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 9493964 MTKRIIWGPDNWOF-UHFFFAOYSA-N 469.529 3.455 0 40 JGAB CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 9519636 SLPBQSVBZOLGKK-UHFFFAOYSA-N 469.563 3.075 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1 9578357 AQYBAGCUTHVBHO-UHFFFAOYSA-N 474.546 3.030 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCCC2 9599721 PHAMYCRMTAWDCM-GJZGRUSLSA-N 491.635 3.037 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1)CC2 9613961 GSKSUCWNRBGXGG-UHFFFAOYSA-N 484.574 3.381 0 40 JGAB COCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1cccc(C)c1 9633872 AEHAYRKFEMHKKO-UHFFFAOYSA-N 465.535 3.215 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Nc1ccc2c(c1)OCO2 9634506 OUARKXSEDAVZRM-NRFANRHFSA-N 476.485 3.435 0 40 JGAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1 9670818 NZCUFQHBNZTZTH-UHFFFAOYSA-N 482.628 3.388 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 9742760 BNCPXGJFSDILNU-MRXNPFEDSA-N 461.583 3.451 0 40 JGAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 9765717 YGPALNSCFASTOW-UHFFFAOYSA-N 498.388 3.159 0 40 JGAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9798951 VXUGKLHRMGTOSM-HXUWFJFHSA-N 451.479 3.084 0 40 JGAB CCOc1ccc(NC(=O)CSC(Nc2ccc(OC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973919 OQHGEGXFLJDDLB-UHFFFAOYSA-N 498.561 3.140 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10433875 KNRYYMCQQLLXNV-ZDUSSCGKSA-N 482.942 3.015 0 40 JGAB C[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1nc2ccccc2n1C(F)F 10638490 WNSIMTJDZKKQJT-ZDUSSCGKSA-N 454.474 3.111 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)C[C@H](C)O1 11028173 DYQJNUZQMRYDIH-KBPBESRZSA-N 456.923 3.295 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1 11342745 DSSZOOJREVHDAR-UHFFFAOYSA-N 454.589 3.280 0 40 JGAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccn2)on1)N1CCN(Cc2ccccc2)CC1 12482187 CWQSHDFEGQXDRK-GOTSBHOMSA-N 459.594 3.239 0 40 JGAB biogenic,in-vitro COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)c1ccc(N(C)C)cc1 12490927 DGXKSVQEUMRYRP-XQVMISGQSA-N 473.658 3.361 0 40 JGAB biogenic,in-vitro C[C@H](c1ccccc1)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 12762018 IVBULLJKHWKBIV-GOSISDBHSA-N 462.516 3.481 0 40 JGAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12769846 NHRXTOUZOOTNHH-CQSZACIVSA-N 457.581 3.400 0 40 JGAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 13006059 SOEOHDJYEOXKHF-CQSZACIVSA-N 459.959 3.195 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)C(C)C)c1 13040776 SGNONZWZGMHAAZ-HSZRJFAPSA-N 474.001 3.456 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 13040873 SRZFKUAAHOHMIB-HNNXBMFYSA-N 455.898 3.169 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 13112881 VQJAVVGERKKXRZ-AVRWGWEMSA-N 492.601 3.371 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC3CC3)c1)O[C@H](C)C2 13117555 VLEYCEJLURPORD-CYBMUJFWSA-N 464.971 3.433 0 40 JGAB COc1ccccc1CCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 13134336 DVESHEBEWMXVNK-QFIPXVFZSA-N 494.617 3.480 0 40 JGAB O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14245224 QAMFHWIEZMYLAW-UHFFFAOYSA-N 452.907 3.496 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1 15186426 KKPNKEJPTJMNED-UHFFFAOYSA-N 479.489 3.484 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccc(Cl)c2cccnc12 15541056 LMPPWCSZKLDDAF-UHFFFAOYSA-N 460.939 3.447 0 40 JGAB O=C(COc1ccccc1)Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 15772008 MZFSQCCVKARNNO-UHFFFAOYSA-N 476.514 3.403 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1cccc(C(F)(F)F)c1)n2C 15976878 WWYTZLFSFXETHQ-UHFFFAOYSA-N 468.501 3.091 0 40 JGAB Cn1c(SCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)nnc1C(F)(F)F 18325741 KSRUHGBWMWSMQV-UHFFFAOYSA-N 456.490 3.325 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)cc1 18390700 VYWGWUPPURDKPZ-UHFFFAOYSA-N 487.965 3.438 0 40 JGAB CC1(C)CC(=O)c2cc(C(=O)NCCCN3CCOCC3)c(=O)n(-c3ccc(Cl)cc3)c2C1 19939296 UOCJVIJZMYGWIT-UHFFFAOYSA-N 471.985 3.098 0 40 JGAB CN1CCN(CCc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1 20519013 VCCGESPMBQYRQD-UHFFFAOYSA-N 456.388 3.378 0 40 JGAB C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20685446 ZCEKLJNESWCXPF-SCUMNGBJSA-N 479.547 3.406 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 21962923 GYGGJHDZLQICLF-UHFFFAOYSA-N 485.631 3.335 0 40 JGAB CCOC(=O)C1CCN([C@H](c2ccncc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698121 IOTYVNKZXMQCLS-XMMPIXPASA-N 462.550 3.065 0 40 JGAB Cc1ccc(Oc2ccccc2NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1 23144767 APOPWAOOWHTIAP-UHFFFAOYSA-N 468.487 3.398 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 27025371 ZTLALWMDKKTPHJ-SQWSFHKJSA-N 454.935 3.070 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@H]1COc3ccccc3O1)n2CC 29826544 WXSJMJVFHKTNRS-INIZCTEOSA-N 455.536 3.281 0 40 JGAB CCOc1ccccc1-n1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O 32910370 KCQSTCPXHCLLLR-UHFFFAOYSA-N 480.590 3.005 0 40 JGAB O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1nc(-c2ccccc2)no1 38488572 CWOGEDHTGJTIAL-UHFFFAOYSA-N 463.475 3.033 0 40 JGAB Cc1cnn(C[C@@H](C)N(Cc2cnn(-c3ccccc3)n2)Cc2cnn(-c3ccccc3)n2)c1 69598001 YIMDTPLROSKVJY-OAQYLSRUSA-N 453.554 3.444 0 40 JGAB O=C(c1ccccc1)C1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 96295619 ASOFGXIWESKJEW-QIOCVBPSSA-N 464.477 3.111 0 40 JGAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 222563189 GDBZWKKQLZXCKK-IBGZPJMESA-N 460.596 3.346 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222902330 IGOUVBYJKQPQLE-IBGZPJMESA-N 494.057 3.400 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223156636 UUNGFEQVSDTIKY-FQEVSTJZSA-N 489.638 3.183 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)s1 223915879 RBWLCGNBZHTTSC-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCCCC1 224775846 CAUACQBLIFQCDV-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225033281 DCERKUSUEUFESV-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225433211 JKNRDCLBKKVWNJ-RTBURBONSA-N 494.057 3.481 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1cc(C)ccc1C 225760146 QGKHSSQHMUEVJH-IBGZPJMESA-N 460.596 3.143 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)CCN2C)c1 257211688 BZYGYOQEUTYOJL-QHCPKHFHSA-N 474.561 3.158 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260727377 JCCKOYWCBOICEN-GOSISDBHSA-N 480.030 3.356 0 40 JGAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c(C(=O)OC)c1C 511132061 UNOZUATWQWDGMS-UHFFFAOYSA-N 494.591 3.447 0 40 JGAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCn4ccnc4C)c3)C2)c1 585274873 PZPFLPKNUOEVCT-SANMLTNESA-N 451.567 3.221 0 40 JGAB Cc1cc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)nn1-c1ccccc1 643555016 YAWMHPDEUMYFHR-MUUNZHRXSA-N 488.588 3.314 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(F)cc1 680389 OGNMSUSKUJRWGH-PZHBDVNGSA-N 466.534 3.336 0 40 JGAB COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 717232 CERSSEZSHPPBJE-UHFFFAOYSA-N 467.474 3.146 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1OC 886306 IWOUEYWSGPFUOR-UHFFFAOYSA-N 470.503 3.267 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 1032257 XPTUBBJCQFBLIR-IRXDYDNUSA-N 466.275 3.002 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Br)cc1F 3349675 HKEWTTMUOGXNMC-UHFFFAOYSA-N 485.331 3.168 0 40 JGAB Cc1ccc(S(=O)(=O)NN[C@@H]2Oc3cc4c(cc3[C@@H](c3ccccc3O)[C@H]2C)OCO4)cc1 5956729 PLWJNYSOUXYBJD-ZYNUUPFYSA-N 468.531 3.399 0 40 JGAB COc1cccc([C@@H]2c3cc4c(cc3O[C@@H](NNS(=O)(=O)c3ccc(C)cc3)[C@@H]2C)OCO4)c1O 5956810 GZSNZQVDGGAGBN-GKLUMCFYSA-N 498.557 3.408 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2cc(S(N)(=O)=O)ccc21 6131286 RFXOMHPKENJQLH-UHFFFAOYSA-N 454.524 3.493 0 40 JGAB CCOCCCNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6195356 BNEVZHKMHIDXJR-UHFFFAOYSA-N 459.568 3.442 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCc4ccccc4C3)CC2)c1C 8775684 DYAXATNGOLDGIX-UHFFFAOYSA-N 498.645 3.449 0 40 JGAB CC(C)C[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9216244 IVSKKBYSIIJDHG-PDFGSZSQSA-N 451.954 3.349 0 40 JGAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2N1 9306839 XUUKSLBJFMDFHU-IBGZPJMESA-N 458.474 3.133 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 9376953 VUAQRVWLDLZCCI-QFQXNSOFSA-N 463.534 3.151 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)c1C 9440986 HUROISDDURHQLA-SJLPKXTDSA-N 474.579 3.474 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)[C@@H]2c2ccccc2)cc1 9464717 UYONGTKTKABBLB-GNKBHMEESA-N 491.588 3.029 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC(NC(=O)c4ccccc4)CC3)nc12 9469183 DOKFYZWJTYGTLI-UHFFFAOYSA-N 476.606 3.442 0 40 JGAB CC1(C)O[C@@H]2O[C@@H](C(=O)NCc3nc4ccccc4n3Cc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 9512737 AFLDIEBONGPEDQ-UMBJODAVSA-N 493.560 3.097 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)Nc1ccccc1Cc1ccccc1 9721342 ICOMYWCPSFEROL-QGZVFWFLSA-N 457.577 3.368 0 40 JGAB CCN(C(=O)CSc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@@H]1CCS(=O)(=O)C1 9731597 GESCZKIYBMJJIG-GOSISDBHSA-N 458.609 3.141 0 40 JGAB O=C(N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccccc1)c1ccccc1 9741902 YINLCGKBNZWNDR-DEOSSOPVSA-N 495.576 3.220 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1Cl 9744496 JHRYLSJMVICMDX-MRXNPFEDSA-N 467.950 3.167 0 40 JGAB C[C@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccco1 9789191 LSHYUNPWAPPLEU-HNNXBMFYSA-N 476.580 3.474 0 40 JGAB O=C(C[C@H]1C(=O)Nc2ccccc2N1CC(=O)N1CCCC1)Nc1ccc(Br)cc1 9789946 GPRJFZJGICONEF-IBGZPJMESA-N 471.355 3.227 0 40 JGAB CCCCn1c(COC(=O)c2c(NC(C)=O)sc(C)c2C)nc2cc(S(N)(=O)=O)ccc21 9793911 NXMWGPSTXAFTNI-UHFFFAOYSA-N 478.596 3.478 0 40 JGAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9797253 XBGUWRCYQLOATD-UHFFFAOYSA-N 494.935 3.334 0 40 JGAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 9882270 GABRAQNAVBNHFD-UHFFFAOYSA-N 475.567 3.460 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1C)c1ccc(Cl)cc12 10335701 UBMFFVQFCHNXPX-JOCHJYFZSA-N 472.954 3.229 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10499916 JOONOKVNUVEODS-UHFFFAOYSA-N 490.582 3.093 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1 10640636 AJPHDYDYPTYCDO-NRFANRHFSA-N 464.628 3.123 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)C[C@@H](C)O1 10670094 FGKVAUWHCOGDJX-GASCZTMLSA-N 483.384 3.265 0 40 JGAB Cc1nn(CC(=O)N2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 11102740 MGYVXSOFZRWKOD-UHFFFAOYSA-N 450.564 3.231 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12688919 WNPSZKKOJHZJIX-UHFFFAOYSA-N 472.592 3.170 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3c(F)cccc3F)o2)CC1)Nc1cccc(F)c1 12761244 AFRRCYIZXNYWPX-UHFFFAOYSA-N 472.467 3.474 0 40 JGAB Cc1nn([C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12788573 LPNUMNSBPJPCHR-YJBOKZPZSA-N 456.568 3.452 0 40 JGAB CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)NCCOC)cc1 12806267 DPEQLTJVAJCGIE-UHFFFAOYSA-N 472.563 3.320 0 40 JGAB C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C 12873688 RXTRTNQXCHNARZ-ACJLOTCBSA-N 453.520 3.185 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N1CCCN(S(=O)(=O)c3ccc(C)cc3)CC1)O[C@H](C)C2 12891690 ORUYZTLOMQLHCQ-QPGLYAHGSA-N 470.591 3.263 0 40 JGAB CCOC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3ccc(C)cc3Br)CC2)nc1 12922678 IIGYOXGAYNWWBX-MRXNPFEDSA-N 475.387 3.478 0 40 JGAB O=C(CCN1CC=C(c2ccc(O)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12930787 DGRJJONSRVDJJH-UHFFFAOYSA-N 455.580 3.295 0 40 JGAB COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCC1)c1ccc(O)cc1 13027644 OAYZNNQIFVFWTP-RUZDIDTESA-N 482.581 3.171 0 40 JGAB Cc1ccccc1C(=O)N[C@H](C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)C(C)C 13037758 AYEGFDFRVROQJN-CYFREDJKSA-N 476.577 3.194 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc1S(=O)(=O)N1CCCCC1 13078781 AYLBXAXDXGSTPD-UHFFFAOYSA-N 496.607 3.376 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2c[nH]c3ccccc23)cc1 13575323 OQUJNPPDFFCRIR-XMMPIXPASA-N 456.502 3.315 0 40 JGAB COc1cccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)c1 13624867 GXPFFHPYEVQDBZ-VGSWGCGISA-N 491.585 3.015 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 14077773 XXLGJNJOLOUDOU-NRFANRHFSA-N 499.633 3.421 0 40 JGAB O=C(c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14185238 ITQAMWJSGMPBMS-OAQYLSRUSA-N 485.009 3.138 0 40 JGAB Cc1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)ccc1Br 14254887 OHQHNJWJLHZEKT-FQEVSTJZSA-N 463.397 3.496 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(SC)cc1 14257331 FWKDRURLVZRJLL-YMFQVDJJSA-N 466.584 3.226 0 40 JGAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3)cc21 15781427 QZFGNMWCQNSSOP-UHFFFAOYSA-N 465.597 3.328 0 40 JGAB CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OCC 16735574 RHHIEBQIYNXZEY-STZFKDTASA-N 483.977 3.491 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc(OC)c1OC 16756201 VYIHUDRAXCWYFB-UHFFFAOYSA-N 494.371 3.178 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 17169717 OKGHNINEOMJVIF-HXUWFJFHSA-N 478.929 3.062 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 19221046 WDGJVQHYSZDWSP-HSZRJFAPSA-N 458.566 3.247 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2sc3c(c2c1=O)CCN(C)C3 20332517 POEJLWUZAKYSRS-UHFFFAOYSA-N 456.593 3.399 0 40 JGAB Cc1c(CC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 20621734 ZUGBDMIEKJAPIY-UHFFFAOYSA-N 487.556 3.290 0 40 JGAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1 22227740 MBXDUPUSQOICIL-UHFFFAOYSA-N 487.441 3.145 0 40 JGAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1 22253084 YCRCZIDESHMAHH-UHFFFAOYSA-N 475.611 3.069 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 22357923 DPJQIYQNRNYYSE-LJQANCHMSA-N 488.635 3.033 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(C(=O)OCC)cc1 22458026 ZPABSVKFZGSFTB-UHFFFAOYSA-N 458.458 3.320 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N2CCN(C)CC2)cc1 22996851 XEBWBDUCQHPQKL-UHFFFAOYSA-N 498.527 3.011 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)n(C)c1 32211169 MFOFHWJVILXTBI-QGZVFWFLSA-N 489.667 3.184 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2)cc1C 33028424 ZJAQACFIDDNFQP-UHFFFAOYSA-N 481.530 3.201 0 40 JGAB O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1 33617024 BJWVEXQOGPKFCY-UHFFFAOYSA-N 458.319 3.054 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1OC 33621592 VYULJGWIQKDUFV-AUWJEWJLSA-N 479.283 3.329 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(Br)cc3)o2)NC(=O)N[C@]1(O)C(F)(F)F 35026065 MMFAIGOZFPEUFP-CKEIUWERSA-N 477.233 3.493 0 40 JGAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc2c(c1)OCCO2 35377907 NOWHJGGIZRUDHL-LJQANCHMSA-N 481.534 3.483 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1C 35489068 BEEPBTLTWKWOOS-UNGRWJMUSA-N 452.617 3.071 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc12 35528576 GJKZPRYPWLFHEJ-UHFFFAOYSA-N 482.585 3.182 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC 38198117 ONJROAVACJJJDY-ORZHIQRMSA-N 460.555 3.472 0 40 JGAB COc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)c1 41077503 XATWAXJXFHTWFQ-UHFFFAOYSA-N 495.992 3.438 0 40 JGAB O=C(CCn1nc(-c2cccc(Cl)c2)ccc1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 41251977 MZENNFIULQBAOF-UHFFFAOYSA-N 480.952 3.027 0 40 JGAB O=C(c1cccs1)N1CCC(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1 48332302 ITKDXDSFNBEPAT-UHFFFAOYSA-N 487.647 3.364 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 56937196 ADMYWONMYWTCEC-INIZCTEOSA-N 485.532 3.232 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 57457188 LYZYBBKEXHHTRZ-AWEZNQCLSA-N 459.465 3.178 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OCc3cscn3)cc2)CC1)Nc1ccc(F)cc1 58170348 QLWUEVPTUFTUQD-UHFFFAOYSA-N 454.527 3.258 0 40 JGAB CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1cnc2nc(O)[nH]c(=O)c2c1 58332070 JKDZZWHYGNRTNA-UHFFFAOYSA-N 450.474 3.038 0 40 JGAB NC(=O)[C@H]1CCCN(Cc2ccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)cc2)C1 60341399 GEEGBXLOTSGOES-DEOSSOPVSA-N 476.621 3.194 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(Cc4ccccc4)CC3)c2=O)c(C)c1 67218583 YYLSUUXBMTVCOL-UHFFFAOYSA-N 488.613 3.175 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)c1 67218818 KYZJMSIZUJKNGL-UHFFFAOYSA-N 486.488 3.177 0 40 JGAB 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NWFJCYRATQVAJD-UHFFFAOYSA-N 478.958 3.261 0 40 JGAB S=C(NC[C@@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1 225909160 ILWUZKJKALQDEM-KRWDZBQOSA-N 465.608 3.403 0 40 JGAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226053044 UIBMHYCMBPPGIB-UHFFFAOYSA-N 454.552 3.005 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)C1 226089504 ZGOAOJLFZKOBFF-LJQANCHMSA-N 496.589 3.102 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccc(F)cc3)ccc21 257212208 CCJIYGIDQDUSJR-SFTDATJTSA-N 480.540 3.348 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)NC[C@@H]2c1ccc(F)cc1 257256415 KLKAJUCCPOPDNH-JOCHJYFZSA-N 465.569 3.176 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260939034 ILQSRIXNERYRDG-GOSISDBHSA-N 477.602 3.232 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccccc1 408754082 SZUVJYHFMAWLGR-YZIPPPLESA-N 475.353 3.421 0 40 JGAB COC(=O)C(=Cc1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1)C(=O)OC 409063544 BZDMNTWAQDMTMJ-UHFFFAOYSA-N 475.302 3.499 0 40 JGAB COC(=O)c1cc(CNC(=O)C(=O)Nc2nc(-c3ccccc3OC(F)F)cs2)ccc1OC 609051093 QQDNXPCOGJCEKR-UHFFFAOYSA-N 491.472 3.462 0 40 JGAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(OC)c(-n3cccc3)c2)Cc2ccccc21 643555176 VHBSSXFCDOXOQF-UHFFFAOYSA-N 490.604 3.443 0 40 JGAB CC(=O)N1CCC(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)CC1 643561454 MQNMVVFJQDFXBD-HHHXNRCGSA-N 469.626 3.118 0 40 JGAB CCN(CCCc1ccccc1)[C@@H](CCc1ccccc1)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O 675082801 MVFSDDOXVQNGSG-GJZUVCINSA-N 471.550 3.124 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)c1cccc(Cl)c1)C2 1549168688 XQNGFFZVCIJGQL-QFIPXVFZSA-N 481.980 3.041 0 40 JGAB COc1ccc(-c2coc3cc(OC(=O)[C@@H](C)OC)cc(OC(=O)[C@@H](C)OC)c3c2=O)cc1 2060999946 ALVMYXXPBJYWGL-ZIAGYGMSSA-N 456.447 3.349 0 40 JGAB CCOc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 1223446 ITCIZMVOSLDUTM-UHFFFAOYSA-N 478.592 3.320 0 40 JGAB COc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)c(OC)c1 1376266 DIFVCUVNDVYOEX-RUZDIDTESA-N 491.548 3.336 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(Br)c1 3375375 VETAVCBYNAECNR-SFHVURJKSA-N 455.312 3.340 0 40 JGAB COc1cc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccccc2F)cc(OC)c1OC 3548258 MVGUBMRYIUNRFY-UHFFFAOYSA-N 486.525 3.340 0 40 JGAB CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1 6074319 HGSCVHFABVTMCE-UHFFFAOYSA-N 462.888 3.220 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)sc2c1CCC2 8640209 OCBMZXIRTSZMHT-UHFFFAOYSA-N 460.606 3.243 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1OC 8684447 QGXXUOSMTSEHNS-UHFFFAOYSA-N 485.547 3.357 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1 8824536 BRMSKDKLFCBQRF-XOBRGWDASA-N 495.985 3.172 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)NC(=O)Nc4ccc5c(c4)OCO5)c(=O)c3s2)cc1 8937403 GVLBXTHTIZBCTL-UHFFFAOYSA-N 478.486 3.211 0 40 JGAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 8964716 VCFBNEFNDQSRKH-RDDQEUGCSA-N 488.650 3.185 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc1 9220673 KULCWEMFBXTWKD-UHFFFAOYSA-N 476.624 3.360 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)ccc1Br 9261606 VZERHMADOQWBCE-UHFFFAOYSA-N 464.345 3.140 0 40 JGAB C[C@H](Sc1nnc(CC(=O)Nc2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303664 MADYFPXLLWKDKE-LBPRGKRZSA-N 473.942 3.498 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)C1 9373091 BIEMDXRSJYAWNT-GOSISDBHSA-N 451.552 3.223 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc(C(=O)OC)c1 9662156 HQGWPLXZHXZJAA-VMPITWQZSA-N 463.389 3.056 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccc3c(c2)CCC3)c1 9724806 WTOMASQARZKTJA-UHFFFAOYSA-N 471.623 3.224 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1c(C)cccc1C 9749982 RHKXEQWBPFDSEQ-HXUWFJFHSA-N 475.586 3.439 0 40 JGAB CCCn1c(CN2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9795605 JXTRXJVGGZEWBE-UHFFFAOYSA-N 454.596 3.026 0 40 JGAB CC[C@H](CO)NS(=O)(=O)c1cc(-c2nn3c(C(C)C)nnc3c3ccccc23)ccc1C 9942668 OPJKBKHREHAAEU-QGZVFWFLSA-N 453.568 3.426 0 40 JGAB Cc1ccc(NC(=O)CCC(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1 9971009 CKCOFFIEDIEZRO-UHFFFAOYSA-N 480.584 3.440 0 40 JGAB CCN(c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1)S(C)(=O)=O 10009997 SGMJLKGWNXDLRH-UHFFFAOYSA-N 474.320 3.095 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccc(N3CCCC3=O)cc2)C1=O 10215948 QTMCPZGUQRJEMC-HHHXNRCGSA-N 470.529 3.050 0 40 JGAB CCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 11040121 WGFNUPCUBLGECZ-UHFFFAOYSA-N 459.568 3.479 0 40 JGAB CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341887 ZIVGOWKIJWRRPF-GOSISDBHSA-N 455.515 3.338 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)cc1 12479352 LKDUJNXXCJORCX-KRWDZBQOSA-N 459.616 3.356 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(C(=O)N(C)C)cc1)n2CCC(C)C 12547215 LDXISXAULZWYAV-UHFFFAOYSA-N 454.575 3.046 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 12573329 CZZFKBICAUWIFH-NRFANRHFSA-N 472.998 3.380 0 40 JGAB CC(C)N(C(=O)C(=O)NC1CCCCC1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1Cl 12641484 RLWFVEGAEZCSHX-WIYYLYMNSA-N 464.006 3.362 0 40 JGAB Cc1c(Cl)cccc1-n1c(SCc2nc(N)nc(N(C)C)n2)nc2ccccc2c1=O 12719942 FXNUKRXNXFSALG-UHFFFAOYSA-N 453.959 3.473 0 40 JGAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O 12853054 VQZFYUMLBQCVJF-SFHVURJKSA-N 471.579 3.252 0 40 JGAB COc1ccc([C@H](CNC(=O)CSc2nc3nc(C)cc(C)n3n2)N2CCCCC2)cc1 12888305 OUFZVIYOJIIWQX-FQEVSTJZSA-N 454.600 3.185 0 40 JGAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(N2CCCS2(=O)=O)cc1 12986860 JSQBKMPFUIRIFB-UHFFFAOYSA-N 456.351 3.244 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OCC 13022806 SXYDCUYJFZMMPK-DHZHZOJOSA-N 451.567 3.071 0 40 JGAB C[C@@H](CNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)c1ccccc1 13058427 HGIVCUFQEXHMKI-FQEVSTJZSA-N 457.640 3.210 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2CCN(c3ncccn3)CC2)c2c[nH]c3ccccc23)cc1 13164347 BYXNELKYWXBEDV-HSZRJFAPSA-N 470.577 3.037 0 40 JGAB COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1cc2c(cc1Br)OCCO2 13262184 XMPYOSVKGOFHDN-HWKANZROSA-N 470.297 3.128 0 40 JGAB NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679014 MKAZHIXMOULFOO-AWEZNQCLSA-N 470.378 3.273 0 40 JGAB CCn1nc(C)cc1C(=O)N(CCN1CCOCC1)c1nc2c(OC)ccc(Cl)c2s1 13699512 HVYXZUAHSCZBJM-UHFFFAOYSA-N 463.991 3.462 0 40 JGAB CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1OCC 14510826 HRRGLPGGLNWPID-UHFFFAOYSA-N 454.976 3.360 0 40 JGAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3cc4ccccc4o3)n2)cc1 15674583 VWTGUOQBXNKXNO-XLIONFOSSA-N 453.520 3.406 0 40 JGAB biogenic,in-vitro COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)ccc1O[C@@H](C)C(=O)O 16312366 VZYWYABXORKPID-BTYIYWSLSA-N 453.495 3.431 0 40 JGAB O=c1c2nnn(Cc3cccc(F)c3)c2ncn1Cc1nc(-c2ccccc2Br)no1 16845485 GRUKSYWRHFXOKZ-UHFFFAOYSA-N 482.273 3.036 0 40 JGAB COCCn1cc(C(=O)N2CCN(Cc3cc(C)ccc3C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17026145 YYXKOXWLBBBTBZ-UHFFFAOYSA-N 499.615 3.360 0 40 JGAB O=C(CN1CCN(C(=O)CSc2nnc(Nc3ccccc3)s2)CC1)Nc1ccc(F)cc1 18954275 RBGALJZGWSIHLW-UHFFFAOYSA-N 486.598 3.296 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3-n3ccnc3)Oc3ccccc32)cc1 20050768 UTGPSVUZWBRVJW-RUZDIDTESA-N 488.569 3.453 0 40 JGAB COC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20150614 ZZEXGAKMCXGTQY-DELVEFKNSA-N 486.524 3.005 0 40 JGAB O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1 20644452 CXTWPUSTEZCKLH-UHFFFAOYSA-N 458.584 3.045 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(NC(C)=O)cc1 22248820 NIZHZWHZTUJFGC-UHFFFAOYSA-N 453.948 3.346 0 40 JGAB COc1cc(C(=O)NCc2cccnc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254374 CBWLMXURRZLBCF-UHFFFAOYSA-N 473.526 3.134 0 40 JGAB Cc1sc(-n2cccc2)c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 22459481 ULKWDGODUHQABL-UHFFFAOYSA-N 459.593 3.107 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1c1cccs1 27343060 HXNXIDYAWKEKPH-QFIPXVFZSA-N 470.595 3.140 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3nc4ccccc4nc3N3CCCC3)CC2=O)cc1OC 28510057 GODXEQCCWCAVMO-INIZCTEOSA-N 461.522 3.239 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 32848141 QYMRWDXJLCUUFA-QHCPKHFHSA-N 458.942 3.450 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)CC1 32936586 AJRDVTWPJCZBPG-OAQYLSRUSA-N 458.559 3.095 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 34836639 UBSKSZPHIGMROO-UHFFFAOYSA-N 469.567 3.019 0 40 JGAB COc1cc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc(OC)c1OC 38651906 HLMXBMMJCCAOQU-UHFFFAOYSA-N 459.524 3.331 0 40 JGAB Cc1ccc(C)c(Cn2c(N3CCN(Cc4ccc(Cl)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952694 NIVJZFRJURAZON-UHFFFAOYSA-N 493.011 3.064 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1cccs1 57416099 AAIGXUMGPMRLOQ-JOCHJYFZSA-N 454.596 3.358 0 40 JGAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccccc5Cl)nc34)n2)cc1 67219055 SWUMEIUAIKXECV-UHFFFAOYSA-N 474.908 3.491 0 40 JGAB CCc1ccc(NC(=O)[C@H]2SC(Nc3ccccc3)=C(C(=O)NCCN3CCOCC3)C2=N)cc1 95351680 ACTRWJRVFKXQMR-QHCPKHFHSA-N 493.633 3.095 0 40 JGAB C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1 105791408 CXKKVOSNNGRJLU-RJGXRXQPSA-N 498.668 3.014 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1 216402701 QOYCTXJRPARPFL-UHFFFAOYSA-N 472.588 3.483 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 222904421 BNAJAFZLGXYZQJ-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223496226 SKKPTXPMRMKTTP-QFIPXVFZSA-N 494.057 3.482 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223632576 LRGFBXVQULYCPC-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1Cl 223655427 WZLDMQIUNKKYJK-UHFFFAOYSA-N 486.999 3.492 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(SC(C)C)s3)s2)c1 223718076 VYYXZFIOOXGFAH-UHFFFAOYSA-N 456.600 3.252 0 40 JGAB CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)s1 224379789 DOTMMNVFUZSYNG-UHFFFAOYSA-N 464.594 3.493 0 40 JGAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 225689059 JXODMLRAFSMJFU-UHFFFAOYSA-N 481.621 3.058 0 40 JGAB COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)c3c(O)cc(C(C)C)cc3C(=O)[C@@H](OC(C)=O)[C@@H]21 252504750 FQBKTTHDWBBWHB-AEDTYCFMSA-N 460.523 3.422 0 40 JGAB biogenic,in-vitro O=C(NC[C@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Br)ccc21 408575180 KDDFIMIUJHGSFK-QGZVFWFLSA-N 485.338 3.021 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408656221 IOXLQGZELMXIOD-WIOUJZMWSA-N 466.456 3.243 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)c1 408659350 JHWJFIJOENWQOK-HZUHNNHMSA-N 460.486 3.192 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)NC1CCCCC1 408674689 BHDUYJOFXYCNTC-UHFFFAOYSA-N 475.586 3.408 0 40 JGAB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC(N)=O 408806929 CEKWVBFTWBJOJM-UHFFFAOYSA-N 462.935 3.374 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 409349965 VJYLUZOGNINGIF-LBPRGKRZSA-N 473.942 3.389 0 40 JGAB CN1CCCCCCCCO[C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2Oc2ccccc2C1=O 643582086 LEULXZULXWNDTH-DHIUTWEWSA-N 454.571 3.135 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O 2109619 MLXKVTZAZDKCPN-SPSFWMDKSA-N 470.522 3.129 0 40 JGAB biogenic COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c(=O)oc2c1OC 2114409 BZEYYSIVKQTBRA-KRWDZBQOSA-N 459.882 3.127 0 40 JGAB biogenic CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2129956 PWBZCTGYCLDTGD-NRFANRHFSA-N 464.474 3.123 0 40 JGAB biogenic COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 2442544 VXWVVPHDXJXFQB-WDEBQMKVSA-N 451.910 3.088 0 40 JGAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1OC 8613913 DFMQWJRGGKIDAF-UHFFFAOYSA-N 466.559 3.428 0 40 JGAB biogenic Cc1nn(CC(=O)NCCc2c[nH]c3ccccc23)c(C)c1S(=O)(=O)N1CCc2ccccc21 8850511 WNXQOWLQICLSHL-UHFFFAOYSA-N 477.590 3.092 0 40 JGAB COc1ccc(CNC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 8881361 CUZCHMGAFJPSEP-OAQYLSRUSA-N 480.590 3.438 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 8899491 GQJZDJCCWFNZBD-UHFFFAOYSA-N 482.514 3.260 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@@H](C)O)N[C@@]12C(=O)Nc1c(Cl)cc(C)cc12 8971233 XSJZZPQIFFRAED-IJCQDYEVSA-N 464.349 3.455 0 40 JGAB O=C(CCNC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)Nc1cccc(Cl)c1 9052852 XVJGZAIMZAHERZ-UHFFFAOYSA-N 453.930 3.318 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)C1 9096955 RRZNXASXUFZISZ-LJQANCHMSA-N 474.579 3.001 0 40 JGAB O=C1OCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9111805 PIDBHWVBCFNCBX-LJQANCHMSA-N 470.576 3.126 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl 9339692 DKKBNVSONYOQDW-IMEWXKHHSA-N 496.972 3.377 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccccc3[nH]c2=O)cc1 9448573 FIMRVWYKEHWJCS-UHFFFAOYSA-N 462.531 3.273 0 40 JGAB C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)N1CCN(C(=O)c2ccco2)CC1 9491905 LFMFWKBYCQMZAL-OAHLLOKOSA-N 457.581 3.208 0 40 JGAB O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)c1ccc(-n2cnnn2)cc1 9496045 CJTNYJMERDWTHM-MFOYZWKCSA-N 489.344 3.435 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 9525944 WURMMYMKYLWQOZ-IBGZPJMESA-N 452.507 3.405 0 40 JGAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2cccs2)CC1 9575534 QHGUMOPTJNPWRZ-UHFFFAOYSA-N 479.587 3.143 0 40 JGAB CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9647093 HTWISCNJQSXDHA-QGZVFWFLSA-N 488.635 3.221 0 40 JGAB COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 9722605 NPEYSUCAWKEXIR-UHFFFAOYSA-N 487.559 3.317 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)NC(=O)Nc1ccccc1F 10587243 MOUXIHDAHCPJES-OAQYLSRUSA-N 463.465 3.058 0 40 JGAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)oc2cc(OC)ccc12 11545447 QVWJPBJIQRTKRF-LJQANCHMSA-N 484.530 3.142 0 40 JGAB Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(CCCO)C(=O)[C@H]2COc3ccccc3O2)o1 12472322 CVUAMUXCJXFQSX-RPWUZVMVSA-N 482.508 3.136 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)N(C)C)cc1 12532519 OJJPGQKPEBWMCJ-QFIPXVFZSA-N 497.573 3.257 0 40 JGAB Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1 12710086 YCTWEOQVEKEVJI-UMSFTDKQSA-N 487.597 3.303 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccncc2)CC1 12761525 UEDALTCEUKIQPZ-UHFFFAOYSA-N 497.020 3.444 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3cccc4ccccc34)C2=O)cc1 12890514 HUUBFJRTPKLKOW-AREMUKBSSA-N 458.518 3.012 0 40 JGAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12975381 PSOAAOMVTVMCGT-UHFFFAOYSA-N 464.971 3.218 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 13163791 NWZXIRXHLLCNRZ-UHFFFAOYSA-N 481.622 3.133 0 40 JGAB C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 13518518 PNHRJAUECMFZID-KDYSTLNUSA-N 496.611 3.302 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 14622829 REPHPOGYQIWWTC-UHFFFAOYSA-N 481.983 3.477 0 40 JGAB CCOC(=O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc21 15013857 CRVFZXGVYIXBBY-UDWIEESQSA-N 460.490 3.044 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCC2 18043385 OFAXMAASOWVMBV-GASCZTMLSA-N 492.619 3.464 0 40 JGAB CCOC(=O)C1=C(CN2CCC[C@H]2c2ccc(OC)cc2OC)NC(=O)N[C@@H]1c1ccco1 21583484 KGPIRJXWDCKIPX-PGRDOPGGSA-N 455.511 3.305 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1 22247083 PXUJNLHKSOXGIA-QHCPKHFHSA-N 497.592 3.073 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22458800 UWLVQEMHTNNFQT-CQSZACIVSA-N 496.969 3.183 0 40 JGAB COc1cc(NC(=S)NC(=O)COc2ccccc2)ccc1N1C(=O)c2ccccc2C1=O 22569028 YYXDKQBLTCDFOX-UHFFFAOYSA-N 461.499 3.388 0 40 JGAB CCOc1cc2c(cc1C[S@@](=O)CC(=O)N1CCN(c3ccc(F)cc3)CC1)O[C@H](C)C2 24830346 HYCKZZPOOWNISO-IAQAZVPISA-N 460.571 3.145 0 40 JGAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccccc1Cl 35354875 MPGKQNYSKGFENZ-UHFFFAOYSA-N 485.968 3.247 0 40 JGAB Cc1cccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc6c(c5)OCO6)c(=O)[nH]c4c3)n2)c1 38652278 JXCUXXVUCRAURM-UHFFFAOYSA-N 454.442 3.492 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c(Cl)c1 44885245 WFEALXUATGKLPI-UHFFFAOYSA-N 454.932 3.464 0 40 JGAB Cc1ccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2S(C)(=O)=O)o1 46085445 GJYHPVPQMNRBBK-FQEVSTJZSA-N 459.549 3.500 0 40 JGAB C[C@@](NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)(C(N)=O)c1ccccc1 58168468 ZKPKGNSMRYAREA-HNNXBMFYSA-N 452.157 3.435 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286005 RJMBADPWAZSIGV-JOCHJYFZSA-N 462.541 3.086 0 40 JGAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc(-c2cccnc2)on1 69951031 YMDXDGUURWIKBU-UHFFFAOYSA-N 455.521 3.383 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1 100398666 SPVBERMWADVLIE-FDIQEOBGSA-N 456.498 3.265 0 40 JGAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(Cl)cc1 100902061 MATJXMNZTLPUPO-IQDYQZQWSA-N 490.990 3.038 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222911982 UTZHSBJHPIAACT-SFHVURJKSA-N 480.030 3.092 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222914383 CRNNTMMJKHYODN-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223152943 YYWOECRZTOJZNB-DNQXCXABSA-N 463.607 3.186 0 40 JGAB CCOc1ccc(N([C@@H](CC)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 223218104 YMUBBQBORQJFQE-QHCPKHFHSA-N 474.623 3.495 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223674248 YFAXPWLNBHGXJJ-YADHBBJMSA-N 464.547 3.195 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCC1 223864628 UNMJETDQOWVLHB-MRXNPFEDSA-N 496.676 3.478 0 40 JGAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341706 XUUJCGLWDRMLPT-QHCPKHFHSA-N 460.596 3.441 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224493789 QOYMIJOGAPZRMQ-QFIPXVFZSA-N 487.666 3.301 0 40 JGAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224496325 ARHVWVWGLBSEHX-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225515150 HQCTWTBVROCYLG-INIZCTEOSA-N 460.943 3.107 0 40 JGAB Cc1nc(C)c(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)s1 257249241 JHLGNNXINMNZNZ-RXVVDRJESA-N 491.057 3.487 0 40 JGAB CN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2(Cc3ccccc3F)CCOCC2)C1 257322281 WFHQTHQFTKWCKY-SANMLTNESA-N 458.549 3.400 0 40 JGAB CCn1nc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)cc1C 257332583 XXXWAGLKLLURKJ-AVRDEDQJSA-N 474.989 3.023 0 40 JGAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409152732 JXOMDRRVQXAXLD-UHFFFAOYSA-N 460.357 3.238 0 40 JGAB CCOC(=O)c1c(NC(=O)Cn2c(CSC)nc3ccccc32)sc(C(=O)NC)c1C 514847705 JXYAMMUDNIJXRK-UHFFFAOYSA-N 460.581 3.444 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 680310 DPBUSJIMHLOJHD-USUABIMMSA-N 483.615 3.179 0 40 JGAB Cc1cc(=O)oc2c(I)c(OCCN3C(=O)c4ccccc4C3=O)ccc12 2350019 DVONJAVESBHDLZ-UHFFFAOYSA-N 475.238 3.381 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 3310024 KSMNCRQDDVKVBA-INIZCTEOSA-N 455.502 3.029 0 40 JGAB CCN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)[C@@H]1CCS(=O)(=O)C1 3364110 CSVXSOYETQFYSV-CYBMUJFWSA-N 464.059 3.444 0 40 JGAB CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(CC)cc1 6149655 LCPQXINBRDPWGC-QGZVFWFLSA-N 460.600 3.098 0 40 JGAB CCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 8631578 DTBXMLVKXILYNP-KSZLIROESA-N 475.563 3.311 0 40 JGAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)O)C(C)C)cc1OC 8879725 LAAZYIQRYNGKLC-GOTSBHOMSA-N 472.538 3.487 0 40 JGAB biogenic CCc1ccc(N2C[C@H](C(=O)N(CC)CC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 9125918 ODPLHMNNIVGAHA-LJQANCHMSA-N 450.539 3.048 0 40 JGAB COc1ccccc1[C@@H]1N=C(N2CCN(c3cccc(Cl)c3)CC2)Nc2nc(C)cc(=O)n21 9264618 FWCNEEDKBNZXSP-JOCHJYFZSA-N 464.957 3.364 0 40 JGAB COc1cc(CN2C(=O)N[C@@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)C2=O)cc(OC)c1 9281923 VSGQMMZOGHRYRC-JOCHJYFZSA-N 495.454 3.231 0 40 JGAB COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)NCCc1ccccn1 9378685 NRFCKMWSNQZTFJ-UHFFFAOYSA-N 478.574 3.065 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccc2c(c1)OCO2)C1CCCC1 9416588 XUPUJTSSYNHVJX-XYOKQWHBSA-N 498.601 3.421 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1 9676681 APAGTQIYYCFBFR-UHFFFAOYSA-N 459.999 3.458 0 40 JGAB C[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccncc1 9713150 KZUASAPVSQCZDM-OXQOHEQNSA-N 465.579 3.385 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(Cl)cc1Cl 9716321 DODMBOSLHHLXMC-UHFFFAOYSA-N 475.350 3.040 0 40 JGAB Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1S(=O)(=O)N1CCOCC1 9730393 STCHAXMRLHAHOT-UHFFFAOYSA-N 468.579 3.344 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3c4ccccc4C[C@H]3C)C2=O)cc1 9835219 FHWBEDGRAKNOMC-GOSISDBHSA-N 485.540 3.477 0 40 JGAB Cc1ccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974109 AXVVZGXOWRURQA-UHFFFAOYSA-N 456.499 3.180 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(-c4ccccc4)cn23)n(C)c1=O 10271931 SIRQDDQMLWZBOX-UHFFFAOYSA-N 457.534 3.459 0 40 JGAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692910 YNVMPFSTLRXNGB-UHFFFAOYSA-N 470.378 3.273 0 40 JGAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(-c3ccccc3)cc1)CC2 10705434 LKNHLQNWJLLOAX-UHFFFAOYSA-N 480.586 3.489 0 40 JGAB COc1ccccc1[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1nccn1C 12556749 XSWWLDUNHOVWPK-HSZRJFAPSA-N 482.606 3.431 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12750141 BVXWWVKROZPXCL-RPBOFIJWSA-N 475.520 3.490 0 40 JGAB CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)N(C)C)c1CN1CCOCC1 12771513 HHLRGVIWELTXOH-UHFFFAOYSA-N 459.568 3.020 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)C(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 12972686 BZCIYABHIXOBTE-UHFFFAOYSA-N 486.484 3.190 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13020280 YOCSCXBNXLAMHQ-UHFFFAOYSA-N 483.512 3.379 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1 13041888 NAGUQUYPDWQEAR-QGZVFWFLSA-N 480.517 3.151 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NC1CCN(Cc2ccccc2)CC1 13102174 JULGLJMBDAPDOX-UHFFFAOYSA-N 455.624 3.015 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13509109 JLWSAKKFVJWKSA-SANMLTNESA-N 489.551 3.146 0 40 JGAB Cc1ccc(C(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccco1 14093369 UAFZQYPHZAYWBX-JOCHJYFZSA-N 480.952 3.478 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(Cc4ccccc4)n3C)ccc21 14138672 DFCIUTPOMROXDL-UHFFFAOYSA-N 456.593 3.093 0 40 JGAB NC(=O)c1ccc(C(F)(F)F)n(CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c1=O 14152831 SGQKVLPUEFCGQY-UHFFFAOYSA-N 453.804 3.196 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1 16320858 PEYUGWNUDUOQOM-UHFFFAOYSA-N 481.397 3.174 0 40 JGAB C[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 16420835 QPLHUFKJMHDSFH-MRXNPFEDSA-N 480.556 3.469 0 40 JGAB CC(C)c1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)s1 16965900 YRHBVEGYCCXWTQ-RYUDHWBXSA-N 458.993 3.365 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2cccc(C)c2C)cc1 17041474 YUMKQUWZMMPOQO-UHFFFAOYSA-N 452.580 3.348 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)CC1 19860786 AMXXDBAABUYQTC-HXUWFJFHSA-N 492.041 3.239 0 40 JGAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(F)ccc3OC)ccc2s1 20015949 QRHPUFRZEXCDJU-UHFFFAOYSA-N 466.512 3.095 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(Cl)cc2)cc1OC 20102427 KERQAWCRVYNNAO-UHFFFAOYSA-N 475.954 3.264 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1CC(F)(F)F 20936470 KODYXPINPCDJNI-ZBEGNZNMSA-N 462.881 3.333 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2cccc(-n3cnnn3)c2)cc1 22899414 HUIKJRQFVDRVQC-XMMPIXPASA-N 454.490 3.428 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1Cl 22909066 YQBBLYFDJWMTFY-UHFFFAOYSA-N 477.030 3.147 0 40 JGAB O=C(c1cc(Br)ccc1Cl)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23541992 UBUXMLHHLCFWOX-GOSISDBHSA-N 465.731 3.227 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1 23873780 RREURCBDBRGOSZ-UHFFFAOYSA-N 470.528 3.419 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 24355723 PHMUYMRBFVVTQJ-UHFFFAOYSA-N 466.895 3.300 0 40 JGAB COc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC[C@@H]1C 24653747 SWNWPNRPMDWTOS-HKUYNNGSSA-N 474.579 3.170 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccccc1CN1CCOCC1)n2CC 24757964 GHOXYIRPBKDQPQ-UHFFFAOYSA-N 496.633 3.474 0 40 JGAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cn2cnc3ccccc32)CC1 25763501 WFCOMFXYYTZZHV-UHFFFAOYSA-N 469.792 3.416 0 40 JGAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116668 ALLDISCASROXPE-UHFFFAOYSA-N 491.635 3.212 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 28631954 HYGOPRZHCXFGIQ-RUZDIDTESA-N 462.594 3.408 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(Br)c1 30379254 BALQZMVCIHVFAQ-NSHDSACASA-N 456.314 3.394 0 40 JGAB NC(=O)c1ccc(=O)n(CC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)c1 32810154 VIRCAQOLTUHAOR-UHFFFAOYSA-N 484.965 3.432 0 40 JGAB CCOC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)CC1 32996050 CROZXXHVXKFYHS-UHFFFAOYSA-N 453.495 3.152 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)o1 36846919 SNWKLXNUGHANNT-UHFFFAOYSA-N 492.406 3.466 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O 45342837 CSAYBWHTGHESFJ-UHFFFAOYSA-N 458.321 3.313 0 40 JGAB COc1ccc(Cn2ncc(C)c2NC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)cc1OC 48365676 RBEHCUNGFWTBCR-QGZVFWFLSA-N 464.522 3.400 0 40 JGAB CSc1ccc(CN(C)C(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 57281367 OMWLSLCYMWMXRN-UHFFFAOYSA-N 498.052 3.388 0 40 JGAB COc1ccc(-c2cc(N3CCN(C(=O)c4cncc(Br)c4)CC3)ncn2)cc1 70637622 FFERKAJPKJQGBX-UHFFFAOYSA-N 454.328 3.272 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 89914306 NIJITJATBHBGNK-MHZLTWQESA-N 467.529 3.451 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc3c(c1)nc(C)n3CCCN(C)C)C=C2 95474574 VADYCEBYLIEGIV-UHFFFAOYSA-N 491.592 3.308 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1 95946580 PBHNSOSUGPRPEI-KDURUIRLSA-N 470.591 3.095 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21 100877583 UXPVZGSYUNZGSX-SILNSSARSA-N 494.403 3.023 0 40 JGAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102540373 VLYLEGSTRDTYSG-WWLNLUSPSA-N 464.905 3.396 0 40 JGAB C[C@@H](NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102573831 OLZCFLHZKVFRNW-MTNOOBJLSA-N 466.575 3.098 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc2)C1 104094350 CBJRNKXHCOYAEB-KZNAEPCWSA-N 478.636 3.248 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)CC1 222639187 WNOWEXVLAGWNPT-UHFFFAOYSA-N 458.580 3.295 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222978451 POSXUSCTNKAHJY-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223437682 ANHFQAUWAMCYMV-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 223612940 UKAUCTNYDGUPAA-UHFFFAOYSA-N 463.581 3.258 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224161527 SGJADMAZWFRJMF-OAQYLSRUSA-N 498.020 3.497 0 40 JGAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224747384 VGNCHKVFYPBJAD-JOCHJYFZSA-N 494.057 3.342 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccccc1 225025388 AJOZPIXRXMGFOJ-UHFFFAOYSA-N 483.571 3.443 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)s1 225031430 FJXDIXGDAYNNFB-UHFFFAOYSA-N 473.580 3.254 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225106762 CRTKMGAHYQFVSY-RTBURBONSA-N 477.602 3.232 0 40 JGAB CC(=O)N[C@](F)(Cc1ccccc1)C(=O)N1CCC[C@]2(C[C@@H](Oc3cccc(F)c3)CO2)C1 257302179 SBUUBEOUCSEOTD-PZUNEJSGSA-N 458.505 3.399 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)cc1Cl 260848542 MVCOQJNRIMDVPX-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(Cl)cc1 408576970 HRFQSWCGZKWMBX-SFHVURJKSA-N 495.967 3.113 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1Cl 408600420 AXKXIVMGGBWNOX-UHFFFAOYSA-N 475.350 3.040 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2Cl)cc1C 408622116 ULXZBMQWTLABSD-UHFFFAOYSA-N 466.003 3.210 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)CC1 408636857 VAGAESXRVIYWIE-UHFFFAOYSA-N 480.627 3.210 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 409019947 YIOJXDTVYMHMHY-GOOXQAOHSA-N 492.597 3.212 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)cc1OC 409205585 IPJBTWFLJDQPKJ-UHFFFAOYSA-N 498.601 3.228 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 409293115 HBVRNFOUIVKJJX-SZPZYZBQSA-N 459.454 3.410 0 40 JGAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4ccc(F)cc4F)CC3)CO2)O1 643551160 YYCRLHGOAOWOPR-SXWKCWPCSA-N 453.526 3.450 0 40 JGAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccccc3F)CCO2)C1=O 643556428 MFBQXPXWMYYFQD-SANMLTNESA-N 454.542 3.230 0 40 JGAB Cc1c(C(=O)N2CCN(C(=O)NCCc3cccc(C(N)=O)c3)CC2)sc2ccccc12 1668130151 SAIGVVXKGLKELF-UHFFFAOYSA-N 450.564 3.019 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3cccn3)Cc3ccccc31)N2Cc1cccnc1 2037942971 UVVXXZAKWWXHFE-RPBOFIJWSA-N 472.593 3.097 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(OC)cc3)cc2c1 914205 MVLQQKUBHKNYIW-OAQYLSRUSA-N 456.564 3.469 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3C)cc2)nc(C)n1 2352070 WZTSOVMLFGZGPI-UHFFFAOYSA-N 499.578 3.014 0 40 JGAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)cc1 2476121 ZVJSNRIUTOIHFS-UHFFFAOYSA-N 484.603 3.201 0 40 JGAB CC(C)N(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 2657670 QCDPJYZVOSLHNP-UHFFFAOYSA-N 450.582 3.134 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1 3316271 SRCBJQFMTYZFGU-UHFFFAOYSA-N 463.987 3.096 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1 6173316 HZVDXMOJFDWOPV-UHFFFAOYSA-N 470.580 3.267 0 40 JGAB COc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl 8612566 YNXOEQFZVNUPPB-INIZCTEOSA-N 483.970 3.204 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc1 8650574 QXIMOCNWOSEARD-INIZCTEOSA-N 473.576 3.309 0 40 JGAB COC(=O)c1ccccc1CON1C(=O)C(C)(C)N(OCc2ccccc2C(=O)OC)C(=O)C1(C)C 8672547 YMPVWQZQOUDFBY-UHFFFAOYSA-N 498.532 3.051 0 40 JGAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23)cc1 8683826 INHCSRGPOGVJKT-UHFFFAOYSA-N 460.563 3.444 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)c1cccc(Cl)c1 8721315 QPKGATOSZKCRHJ-LLVKDONJSA-N 450.925 3.380 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1cccnc1)CC2 8764385 HPMFWODTIZDNBN-AVRWGWEMSA-N 474.561 3.461 0 40 JGAB biogenic CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 8775745 RTTOGUXJCQLDBI-GOSISDBHSA-N 480.637 3.136 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 8816211 INBAQHNDAQZDBY-ZDUSSCGKSA-N 460.512 3.075 0 40 JGAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3nn(C)c(=O)c4ccccc34)s2)cc1 8900032 SZVXSETVWYEGMI-UHFFFAOYSA-N 467.532 3.116 0 40 JGAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCC1CCCCC1 9119952 ZHBNPHSEQRAYDL-UHFFFAOYSA-N 488.562 3.112 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3cccc4ccccc34)CC2)cc1 9435837 RICOZRCSAGAUER-SFHVURJKSA-N 495.601 3.393 0 40 JGAB C[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9439119 NJENNONBXQVBRC-MRXNPFEDSA-N 480.970 3.464 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C(F)(F)F)cc1 9510074 MQWWYZPMKNFCGY-CYBMUJFWSA-N 458.458 3.448 0 40 JGAB Nc1nc(SCC(=O)N2CCCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518144 AUFYBUNWUCNESU-UHFFFAOYSA-N 469.954 3.329 0 40 JGAB O=C(CCc1nc2ccccc2o1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9712268 JQHOMFNDDANYIG-UHFFFAOYSA-N 498.605 3.410 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C)c1 9749477 ZACZRFPMEXCDCJ-FQEVSTJZSA-N 457.596 3.300 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SC)CC4)ncnc32)cc1 9851596 WJNPCDYKMYMZNQ-UHFFFAOYSA-N 475.578 3.294 0 40 JGAB Cc1cccc2sc(N(CCN(C)C)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc12 10186937 VJGNSHQURHZTHC-MRXNPFEDSA-N 478.665 3.414 0 40 JGAB O=C(NCCc1ccc(Br)s1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10501358 LNBNAWNPUMGGOC-UHFFFAOYSA-N 475.405 3.409 0 40 JGAB CCOc1ccc(NC(=O)NC(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OCC 10608912 NNGHPFIKXIZAKC-UHFFFAOYSA-N 499.564 3.403 0 40 JGAB Cc1nn(-c2ccc(C(=O)OCC(=O)NCCc3ccc4c(c3)OCCO4)cc2)c(C)c1Cl 11457944 DQSYNEYKCQHZNK-UHFFFAOYSA-N 469.925 3.429 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1cccc(C)c1)c1c(C)cc(C)cc12 11692641 RLVKTHJMRHQENP-DEOSSOPVSA-N 466.563 3.193 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 11867004 DFYOCNLGJAWXMD-KMRXNPHXSA-N 498.620 3.483 0 40 JGAB O=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)c1ccc(C(F)(F)F)cc1 12071576 WACDHEZVVPRRES-UHFFFAOYSA-N 459.403 3.229 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1)c1ccc(Cl)cc1 12548001 HWBTVXDLVJICCM-QFIPXVFZSA-N 463.925 3.229 0 40 JGAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12648267 JEJBBJIAHSOTQH-JSGCOSHPSA-N 470.580 3.475 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 13165398 XNNZNPSSTKWMAS-UHFFFAOYSA-N 491.573 3.291 0 40 JGAB CCn1c(=O)n(CC)c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)ccc21 13957407 PNDXAVXWEYTFBA-UHFFFAOYSA-N 466.567 3.378 0 40 JGAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)sc2C)cc1 14095670 HJHVOYNQMBLXLX-DEOSSOPVSA-N 478.530 3.295 0 40 JGAB O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccccc1N1CCCC1=O 15615019 HIGOBIJYWKZJEO-UHFFFAOYSA-N 456.296 3.201 0 40 JGAB O=C(NCc1cccs1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844728 VWTUDMADVJZTOB-UHFFFAOYSA-N 465.597 3.390 0 40 JGAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(C(F)(F)F)n1N 20868682 MNUCYWFPVQBNPJ-UHFFFAOYSA-N 451.496 3.178 0 40 JGAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 22928267 QKGNPYONOANFMT-QFIPXVFZSA-N 481.645 3.172 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1OC 23126621 YQTWGCMFIGPEKT-FGZHOGPDSA-N 488.504 3.126 0 40 JGAB CN1CCN(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 23134393 FYGSBYLTPGCGFR-UHFFFAOYSA-N 470.639 3.184 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccncc3)CC2)c1 23967908 HNZWWHFOERQDQR-HXUWFJFHSA-N 476.602 3.180 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1=O 24042387 DCFYSQWCUWSWHL-UHFFFAOYSA-N 473.411 3.171 0 40 JGAB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C(/NCCc1cnc[nH]1)c1ccc(F)cc1 25183274 PCHJZBVGLLGHFH-VHEBQXMUSA-N 498.312 3.138 0 40 JGAB Cc1nn(Cc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c(C)c1Br 27970079 MUMUAJDKRWQTMC-UHFFFAOYSA-N 463.357 3.210 0 40 JGAB Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32640210 PHBGGSAZTDNLMD-ROUUACIJSA-N 494.436 3.471 0 40 JGAB O=C(OCc1ncc(-c2ccc(F)cc2)o1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 32741884 ROVBYTVPSBMPOA-QGZVFWFLSA-N 455.467 3.137 0 40 JGAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3ccccc3)CC1)cn2CCC(=O)O 36352829 FZTOMNZVHPFFPU-DEOSSOPVSA-N 451.523 3.068 0 40 JGAB O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1 36357158 QBQKNVSAYMADPE-UHFFFAOYSA-N 458.440 3.147 0 40 JGAB C[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)n1nc(-c2ccc(F)cc2)ccc1=O 49025913 XRJJAOFTGBPPAV-OAHLLOKOSA-N 475.446 3.373 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)CC1 67235710 HQFFMNOZRVCLRU-UHFFFAOYSA-N 491.979 3.413 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)Nc1cccc(NS(=O)(=O)c2cc(C)ccc2OC)n1 96305750 WNZOEPNBCMKABU-UHFFFAOYSA-N 477.564 3.317 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(Cl)ccc5F)CC4)c3CO2)cc1 97943610 YLNFLVGWSLIRDQ-OAQYLSRUSA-N 483.931 3.249 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100747455 NKCLRHVYLNYHIA-QIMUWSJESA-N 457.482 3.292 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2ccccc21 100821223 QDGKNKUTKGLIMH-SMJDUXBKSA-N 459.593 3.262 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222902790 LHXNJOVIHDPSJA-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222955548 UGIAUTCFHXPFES-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223085764 DVIIEGNOYHZKAD-FQEVSTJZSA-N 483.993 3.107 0 40 JGAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 223392863 RMWYQSRNYALXAH-QGZVFWFLSA-N 450.004 3.059 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223521891 FWIUBPPGOSOSMU-LJQANCHMSA-N 467.591 3.159 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 224191613 QLCGMQSUXMTXLK-MRXNPFEDSA-N 450.557 3.136 0 40 JGAB CCCc1ccc(OCCNC(=O)CCCN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 224719702 MFNPUDGOEXMTAZ-UHFFFAOYSA-N 478.611 3.398 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225460720 XYBDWSWHNDAAHU-KRWDZBQOSA-N 466.003 3.048 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225581246 AMULFESVIOSMDQ-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)cc1 260736940 JLOMFHDVHBXMLU-INIZCTEOSA-N 479.396 3.448 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1 408732075 RNOICBRUMDHPCD-QCHPHUCNSA-N 494.569 3.020 0 40 JGAB CCOc1ccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377994 LHXSGUFAILDWPA-UHFFFAOYSA-N 486.525 3.270 0 40 JGAB Cc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(Cl)cc4)C3)CC2)c1 585284532 XYFZHHFNTJBBSC-RUZDIDTESA-N 461.002 3.122 0 40 JGAB O=C(C1CCC(F)(F)CC1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555869 GLJHKXVSTYXLDS-HSZRJFAPSA-N 450.526 3.331 0 40 JGAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCc1nnc(C(C)C)o1)C2 643575730 JQHYJSLYXBYUQB-UHFFFAOYSA-N 458.559 3.232 0 40 JGAB C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)[C@@H](CCC(N)=O)NC(=O)CCCc1ccccc1 1126208043 OFGMXFJCKINAGJ-RZFNWQHOSA-N 453.558 3.303 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)c1nn2c([C@@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1501040509 VHPFKBSLLRTMHM-GFCCVEGCSA-N 455.993 3.292 0 40 JGAB O=C1CN2CCN(S(=O)(=O)C3CCCCC3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594535 JNZZAJZRQATJBX-NRFANRHFSA-N 469.607 3.333 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3OC)cc2c1 879999 LQTIXSFILJCTOO-UHFFFAOYSA-N 482.606 3.077 0 40 JGAB CC(C)c1nc([C@H](C)CO)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 1896125 CVSJELVTQWZNFH-MPRQBZASSA-N 461.530 3.199 0 40 JGAB in-vitro CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c(n1)[nH]c1ccccc12 2191259 BZQIVURSQDEJQM-UHFFFAOYSA-N 454.512 3.121 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Nc2c(F)c(F)c(F)c(F)c2F)cc1 2319281 XDQSQCKWQADGOO-JTQLQIEISA-N 474.411 3.174 0 40 JGAB Cc1c(NC(=O)[C@@H](C)OC(=O)COc2cccc3c2OC(C)(C)C3)c(=O)n(-c2ccccc2)n1C 2619863 YSSOKDOBHZVTCI-QGZVFWFLSA-N 479.533 3.147 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 3442530 MUDBZTIIDBYGOO-MRXNPFEDSA-N 464.927 3.102 0 40 JGAB COc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c1 6267878 LOTMZKZPDSPSDW-UHFFFAOYSA-N 470.547 3.486 0 40 JGAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 6551855 XXZFZXZEFYGFLM-URXFXBBRSA-N 461.518 3.079 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 8966118 YQALIIMEQZIJKC-UHFFFAOYSA-N 495.557 3.278 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccsc1 9057930 PPMMKLDATDHKDU-UHFFFAOYSA-N 473.551 3.286 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1ccc2c(c1)OCCO2 9209329 RTCMLOPVBUAAIL-UHFFFAOYSA-N 475.567 3.082 0 40 JGAB COc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc(Cl)c1OC 9252558 GLWUWIDBUMYLPL-MOPGFXCFSA-N 454.914 3.282 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 9334892 KZLWLYAZKLRSHS-VUYBDXIFSA-N 469.900 3.227 0 40 JGAB C[C@H](c1nnc(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)N(C)C 9368569 WHRLLZDLAUUTEE-VQIMIIECSA-N 485.585 3.420 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CC=C(c2ccccc2)CC1 9468402 QMVMRKSPPHYZGH-UHFFFAOYSA-N 481.618 3.237 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(Cl)(Cl)C(=O)N3)cc1 9492639 MLSCGXSSPNZXIZ-UHFFFAOYSA-N 492.406 3.100 0 40 JGAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21 9519572 WOBBWOMVLZCIPH-UHFFFAOYSA-N 463.506 3.200 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9585239 SHKWCBZSHZLUQO-LJQANCHMSA-N 492.981 3.109 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)s1 9633697 KVJRSQNKOCQDKS-SFHVURJKSA-N 466.563 3.238 0 40 JGAB Cn1c(CCC(=O)NCCc2ccccc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9672197 SCFJSQDFRZTLKB-UHFFFAOYSA-N 472.586 3.179 0 40 JGAB CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)CNC(=O)c3ccc(Cl)cc3)nnc12 9672457 PZWJKNKDYDRHAQ-UHFFFAOYSA-N 481.940 3.217 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1 9712439 NYBZETAWEZFWJX-DEOSSOPVSA-N 471.623 3.437 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 9742752 BNCPXGJFSDILNU-INIZCTEOSA-N 461.583 3.451 0 40 JGAB Cc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9748003 CNIFAISJPAIGMC-HXUWFJFHSA-N 478.014 3.014 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccccc1 9969212 QHPKGQQBZRLIBJ-GOSISDBHSA-N 452.891 3.124 0 40 JGAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 10060053 ADVOWNLWBWPVCS-UHFFFAOYSA-N 458.367 3.336 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3ccccc3C)CC2)cc1 11245132 YRZRENVHFSSZHP-QGZVFWFLSA-N 451.523 3.376 0 40 JGAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2OC)cc1 11990938 HACSLOUQAIZAEG-UHFFFAOYSA-N 463.556 3.281 0 40 JGAB Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 12320955 WNUVSVMATVKPQP-UHFFFAOYSA-N 461.541 3.080 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 12714543 JDEMWMAOTLIONT-HXUWFJFHSA-N 481.578 3.481 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)Nc3ccccc3)c12 12785588 FZEXKBCNUZEKMA-QAPCUYQASA-N 482.562 3.161 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 12799203 AIRMUVLCDQWVNR-UHFFFAOYSA-N 450.520 3.437 0 40 JGAB Cc1cc(CSc2ncccc2C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)no1 13164712 QKSKMFKFFONKPL-UHFFFAOYSA-N 498.630 3.306 0 40 JGAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2 13360133 GBGZSWLNQYJRTG-UHFFFAOYSA-N 484.486 3.218 0 40 JGAB CCOCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 14135597 XJOGBUYWNSYTLE-UHFFFAOYSA-N 461.422 3.315 0 40 JGAB Cc1cc(C)c(CNC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)c(=O)[nH]1 14198239 YVVGDKPQBBFIRL-UHFFFAOYSA-N 456.546 3.193 0 40 JGAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14240521 SDAWEEIURXRYOU-UHFFFAOYSA-N 470.469 3.013 0 40 JGAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1[C@@H](CO)[C@@H](O)c1ccccc1 16778385 IBRLNTRMFORZEL-URXFXBBRSA-N 467.529 3.364 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 19166537 HEWHGYFDCBWJQA-MRXNPFEDSA-N 482.562 3.406 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 19931096 HBAIRMPTVVIURR-AVRDEDQJSA-N 468.575 3.471 0 40 JGAB COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1CCC2 20275018 WGCDKXGXYOAFJF-QXGSTGNESA-N 456.520 3.314 0 40 JGAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2 21450716 XPIJSRSEGMZHED-OAHLLOKOSA-N 472.925 3.169 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@@H](C)OC(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1 21920664 DKYWULVGQLCACB-MRXNPFEDSA-N 465.506 3.079 0 40 JGAB Cc1c(Cl)cn2c(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1Cl 22038458 NPLOBDRROZKAOA-UHFFFAOYSA-N 461.349 3.356 0 40 JGAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)no1 22087340 ITKIWQDNMVYPBW-UHFFFAOYSA-N 470.533 3.232 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)CCCC(C)C 22512310 NZYWDYOXEVLMLL-WMZOPIPTSA-N 458.646 3.189 0 40 JGAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22792008 HAZNWHOHGGNCLZ-FQEVSTJZSA-N 473.017 3.200 0 40 JGAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)C1=Cc2cc(Br)ccc2OC1 22980996 YFRQMFFFNOQDNN-GFCCVEGCSA-N 451.342 3.092 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1 23134398 NCIUZANJNXOCNU-UHFFFAOYSA-N 456.612 3.174 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(OC)c(OC)c1OC 24769470 QHZBPYVHLGPWRN-HXUWFJFHSA-N 486.546 3.366 0 40 JGAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 25189517 ZMCYHXHNJPQNIE-UHFFFAOYSA-N 475.505 3.412 0 40 JGAB O=C1N[C@H](c2ccccc2I)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 28465939 ZTYSARJBUXUBCK-CKEIUWERSA-N 490.219 3.395 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2 29788829 KQURYGFMNFOJBP-BBRMVZONSA-N 497.664 3.078 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)CC2=O)cc1F 32903539 LPOMARHVDSSPKB-OAHLLOKOSA-N 450.474 3.050 0 40 JGAB O=S(=O)(c1ccc(NCCN2CCOCC2)nc1)N(Cc1ccccc1)Cc1ccccc1 33012227 OBQCIDDTGAVEQR-UHFFFAOYSA-N 466.607 3.217 0 40 JGAB COCCn1c(SCC(=O)NCCc2ccccc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273967 GEFUQOZDZXNZKV-UHFFFAOYSA-N 476.602 3.499 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)c1cc2ccccc2o1 35590479 HOUCASWDALZURO-UHFFFAOYSA-N 481.560 3.325 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1ccccc1OC(F)F 36420008 SZRMKUPJBJVJHI-LSDHHAIUSA-N 460.481 3.311 0 40 JGAB O=C(CNS(=O)(=O)c1cccc(Br)c1)OCc1ccc(OC(F)(F)F)cc1 40051350 RXPUJUAONJBFDL-UHFFFAOYSA-N 468.247 3.369 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(=O)c3ccc(C)cc3C)CC2)cc1 40087434 PIPXOTSYWMMSJZ-UHFFFAOYSA-N 472.607 3.492 0 40 JGAB O=C(/C=C/c1ccco1)N1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 43960690 LHTSRDHFVKLYOC-VMPITWQZSA-N 458.458 3.409 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCCCC1 56945835 WKYOLDIRFNSFIO-JOCHJYFZSA-N 456.562 3.237 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCCn1nnc(-c2ccccc2)n1 58017581 MODLQEWSEMUXMQ-UHFFFAOYSA-N 471.359 3.288 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(c4n[nH]c(C5CC5)n4)CC3)CC2)cc1C 58223445 PNLCFGMLPQSWGY-UHFFFAOYSA-N 471.627 3.106 0 40 JGAB CC(C)(C)NC(=O)c1ccc(NC(=O)NCc2cccc(OCCN3CCOCC3)c2)cc1 58313171 DZDVISKLCGIQIT-UHFFFAOYSA-N 454.571 3.248 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 58475681 BHTRKEVKTKCXOH-QKWMLZQFSA-N 499.714 3.397 0 40 JGAB COc1ccc(N(C[C@H](O)COc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 95117111 LQGXZSIPMZBSOL-NRFANRHFSA-N 488.537 3.428 0 40 JGAB CC(C)CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222708705 REFZARYLOPQTSW-NRFANRHFSA-N 473.639 3.028 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)cc1OC 223927114 OZBUTWZVUHBWMX-UHFFFAOYSA-N 488.537 3.477 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3C)Oc3ccccc32)cc1 223998363 ZXMWXWDZJQRNJT-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341652 XUUJCGLWDRMLPT-HSZRJFAPSA-N 460.596 3.441 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc21 225039025 PTSXVFKZIRLLRQ-UHFFFAOYSA-N 451.957 3.290 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225253806 NJHAVPRSTXEPDC-QGZVFWFLSA-N 452.960 3.151 0 40 JGAB Fc1ccc(CCCNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCOCC3)n2)cc1 225968243 VGNNYXPWCKXMML-UHFFFAOYSA-N 485.614 3.313 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@@H]1CCCC[C@H]1C 245228460 ZDEYALZKQPVXIG-GQIGUUNPSA-N 471.019 3.367 0 40 JGAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408618271 FLBOXFNKHRSIDP-UHFFFAOYSA-N 491.411 3.043 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408660385 LDBPSGDSGRCIQS-KDIGXEEGSA-N 480.904 3.456 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCC(C)CC1 408702139 DEQWETPGAHXUPF-UHFFFAOYSA-N 475.586 3.217 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409139776 BNQBFDXZSDQUEK-VCHYOVAHSA-N 457.460 3.483 0 40 JGAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 409409286 GUPBBSNSTOXHEE-IBGZPJMESA-N 493.651 3.271 0 40 JGAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccc(F)cc3)CCO2)C1=O 643556233 KBMHGOGGEQQMJY-SANMLTNESA-N 454.542 3.230 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1 927065 MYMDRIIBFQCURC-UHFFFAOYSA-N 452.559 3.029 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 1268539 XLYVXUJJLBLBRD-UHFFFAOYSA-N 464.347 3.432 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 2660105 LQWAZAIAAZVZTE-UHFFFAOYSA-N 482.514 3.363 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc21 3427632 FHSGFJUVXMBGHO-UHFFFAOYSA-N 490.560 3.436 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 3467541 OCMOBIONCDMHCZ-UHFFFAOYSA-N 480.668 3.346 0 40 JGAB CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@H]1[C@](O)(CC[C@]34C[C@]13C(=O)O[C@@H]4c1ccoc1)O2 5493370 RZQHFEXXMIKVIN-DWMRLPMDSA-N 456.491 3.156 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NC1CCCCC1)OCCO3 6445142 MNPPLTLJOFWCID-LJQANCHMSA-N 457.596 3.488 0 40 JGAB NC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 8299195 SOHSYQKTAZREPX-NXCFDTQHSA-N 498.631 3.046 0 40 JGAB biogenic,in-vitro CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)O 8876497 WAZDAINOTKGQRW-XWQURZDVSA-N 489.638 3.181 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(SCc2ccccc2)s1 9127393 NXLRWKSCDGAKIT-UHFFFAOYSA-N 490.632 3.412 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nnc1N1CCOCC1 9206232 CBHDIVQBQOIPQB-GOSISDBHSA-N 495.605 3.153 0 40 JGAB NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1 9231921 QONGHPGSUCHQKK-NSHDSACASA-N 455.820 3.215 0 40 JGAB O=C(O)CC1(CNC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CCCCC1 9341817 YBFSEPZRENBGGT-UHFFFAOYSA-N 455.555 3.038 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1ccccc1Cl 9381078 KJRDAOSOHSBKHJ-UHFFFAOYSA-N 480.011 3.106 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9435874 UXISDHLEGXMIRT-UHFFFAOYSA-N 475.998 3.184 0 40 JGAB C[C@@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 9519152 JWPRUCLSOZSXEI-OAHLLOKOSA-N 486.414 3.496 0 40 JGAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9603330 FEHWLCRCWHVLKU-UHFFFAOYSA-N 482.002 3.163 0 40 JGAB CCOC(=O)C1=C(COC(=O)C2CCN(C(=O)c3cccs3)CC2)NC(=O)N[C@@H]1c1ccccc1 9727227 XCQNQHALEGHYEH-OAQYLSRUSA-N 497.573 3.015 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)cc2OC)c(OC)c1 9906936 JUZZGEUNZLDVST-NRFANRHFSA-N 451.483 3.240 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC)cc2OC)c1 9908206 RNMVVGTWAOLULM-NRFANRHFSA-N 451.483 3.240 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(OC)cccc2OC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9950940 QJDHPVNDOJJVOU-HXUWFJFHSA-N 474.897 3.385 0 40 JGAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(=O)n(C)n2)c1 9955490 VQWRURFNKIGSDN-UHFFFAOYSA-N 482.562 3.308 0 40 JGAB COc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 10111141 YVRARHITZGCXEF-UHFFFAOYSA-N 459.612 3.273 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 11381689 JXHJXCUXRLIMAE-GOSISDBHSA-N 486.642 3.157 0 40 JGAB CCOc1ccc(C(=O)N[C@H](C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C(C)C)cc1 11525834 GZIJWYYTZPFTST-VWLOTQADSA-N 480.609 3.059 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1cc(OC)c(OC)cc1OC 11614496 YRPPLOZAWNCONM-QHCPKHFHSA-N 482.533 3.324 0 40 JGAB CC(=O)c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2 12364743 DJQUSAGVNAIOCG-UHFFFAOYSA-N 490.549 3.185 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cc(C)ccc3C)n2)cc1OC 12480474 HACUDEVHMZAUJB-UHFFFAOYSA-N 492.580 3.066 0 40 JGAB CC(C)(CNC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1 12562058 FYPLDQGYXSQHHU-UHFFFAOYSA-N 480.487 3.228 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1C 12565210 GXJLFAJRDPCUJO-UHFFFAOYSA-N 459.587 3.192 0 40 JGAB Cc1ccc(Sc2ccc(Cl)cc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)c1 12627738 ZHDHFRRXTMIILA-UHFFFAOYSA-N 483.981 3.494 0 40 JGAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 12736926 MLQTZXUJLXEKPX-UHFFFAOYSA-N 457.596 3.497 0 40 JGAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 12745466 AZFDWRKSNUWKGI-UHFFFAOYSA-N 460.353 3.397 0 40 JGAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12849634 JCPIHXGPQSUEGE-LLVKDONJSA-N 464.849 3.208 0 40 JGAB Cc1nn(-c2ccc(N3CCN(C(=O)c4ccccc4Br)CC3)nn2)c(C)c1C 13008982 PXUNSFKXSSZMIC-UHFFFAOYSA-N 455.360 3.312 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc21 13016248 LQNPUDZGDVFGSW-UHFFFAOYSA-N 497.964 3.178 0 40 JGAB CC(C)n1nc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c2ccccc2c1=O 13038505 YUONDJPOVZDYMQ-UHFFFAOYSA-N 466.519 3.301 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 13113215 ACKHNWZYYDBRDT-CTNGQTDRSA-N 484.549 3.014 0 40 JGAB O=C(c1ccc(OCc2cscn2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13118029 ZASXEONVHVGXSM-XNTDXEJSSA-N 469.588 3.481 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)C1 13119949 RMLGDSZHNGEEOU-SFTDATJTSA-N 455.624 3.311 0 40 JGAB CCCOC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1 13722389 YRKITUOAOACNPZ-KRWDZBQOSA-N 499.541 3.491 0 40 JGAB biogenic CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@@](O)(c1ccco1)C(F)(F)F 14241776 DSGAEWUEMUSWNT-MRXNPFEDSA-N 454.323 3.415 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(N3CCOCC3)nc2)nn1-c1cccc(C(F)(F)F)c1 14379368 KNUXRZFRMMHVSN-UHFFFAOYSA-N 459.428 3.044 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1 15019632 MHEYJYBTKHFZTJ-UHFFFAOYSA-N 477.587 3.443 0 40 JGAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)NCCC(C)C)c(=O)c2ccccc21 16840167 UHSKSCKMJFMTLJ-UHFFFAOYSA-N 479.577 3.365 0 40 JGAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccn5)CC4)nc3C2)c(OC)c1 18223134 OGIRRTBZGUBLLX-SFHVURJKSA-N 459.550 3.437 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 19592406 KVDWHYVAMSHSBK-AVJFOWIRSA-N 460.461 3.050 0 40 JGAB O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccc(OC(F)F)cc1)NC(=O)N[C@@H]2c1ccc(OC(F)F)cc1 20133136 DRKZDYYBLGCJIR-OKILXGFUSA-N 496.373 3.177 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccccc1OC 20308353 XMSHEDJVWYBICV-QHCPKHFHSA-N 464.518 3.078 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1cccc(C)c1 20801455 FJHOYZPXELTZRV-RTWAWAEBSA-N 454.958 3.177 0 40 JGAB Cc1c(NC(=O)[C@@H](C)OC(=O)CSc2nc3ccccc3o2)c(=O)n(-c2ccccc2)n1C 21138456 FPPBCMYFPOACGG-OAHLLOKOSA-N 466.519 3.288 0 40 JGAB Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)c1 24716110 HGKAWYIXCSKFHW-UHFFFAOYSA-N 477.546 3.241 0 40 JGAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4ccc(S(=O)(=O)NC(C)C)cc4)CC3)n2)cc1 24872791 CLBMTJKAHVTUMQ-IBGZPJMESA-N 497.621 3.251 0 40 JGAB Cc1cc(/C=C/C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccnn1C(C)C 32718805 PAUIJJJKSAMYSZ-SCDNRKHISA-N 474.627 3.079 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 32999591 YAYAZENUPGBOAI-UHFFFAOYSA-N 493.564 3.233 0 40 JGAB CN(Cc1c(F)cccc1Cl)C(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 33024085 FEGQVRXXAJTHGY-UHFFFAOYSA-N 470.950 3.358 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1)N1CCc2ccccc21 57845232 HTGOIAUDCVSLSH-UHFFFAOYSA-N 453.589 3.496 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)O2 64988393 QAMWXFSTXOBKOK-JOCHJYFZSA-N 483.546 3.074 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)cc1)CC(=O)N2c1cccc(OC)c1 66089772 HPUFYCPGGKWYQS-SFHVURJKSA-N 454.504 3.300 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)c(C)s1 72191695 REXFQAPAYCIRDP-UHFFFAOYSA-N 460.585 3.041 0 40 JGAB CCOC(=O)[C@H](C)NP(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2CC(C)C)o1 79045526 JGCMEVUWRCNKKE-KBPBESRZSA-N 484.559 3.203 0 40 JGAB CCn1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nccs2)c(=O)c2cc3c(cc21)OCO3 95471230 NMPIQHDVUKGBDE-GOSISDBHSA-N 490.541 3.186 0 40 JGAB COc1ccc(CN2CCC(NC(=O)C[C@@H](Cn3cnnn3)c3ccc(Cl)cc3)CC2)cc1OC 95472124 PKYVWCZRSHTBPW-FQEVSTJZSA-N 499.015 3.298 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)n1 101697486 GAXCPQSXDNGSQV-IYBDPMFKSA-N 454.552 3.404 0 40 JGAB CCOC(=O)C1=C(COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)NC(=O)N[C@H]1C 103175774 JFQJZGYTNRCFQQ-VQKUPRHXSA-N 469.376 3.172 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(COc2cccc(Br)c2)n1N)[C@H]1C[C@H]2CC[C@H]1C2 104749246 GEBJUPAXMKZYQS-XJIUQZFPSA-N 480.432 3.366 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)C2=O)o1 108993512 YGSUDPXMINAYFE-NDENLUEZSA-N 476.441 3.436 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222515178 ISDLSFFIMJMXDS-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222618300 UKFAFEOFPCRXIO-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222902553 ZCAUACUVZSXKRK-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223576404 YNOHASFCSNRHSD-JOCHJYFZSA-N 473.639 3.485 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224256335 JIJNCHNCXYVXDW-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(OC)c(C)c1 224554546 JANFVJVNYJMASN-QFIPXVFZSA-N 490.622 3.233 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224655817 FCCREPDXLACPIV-IBGZPJMESA-N 477.602 3.150 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)c1ccccc1 225247717 CATBANMFCFBUIQ-OAQYLSRUSA-N 452.532 3.223 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)c2)n1 226079507 LQORFOLGPPGMAG-UHFFFAOYSA-N 462.531 3.158 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)N1CCOCC1 408587251 BGVIIJNTSMNGAE-ZDUSSCGKSA-N 459.351 3.420 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 408597186 XTZBRJBEYVFZKF-UHFFFAOYSA-N 496.004 3.237 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 408626018 KFIWRXAXTDEECW-QGZVFWFLSA-N 459.568 3.115 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408654594 KLLNVTQETJMZGP-CQSZACIVSA-N 478.332 3.285 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659075 LUOUWYIUHLVEKV-WIOUJZMWSA-N 466.456 3.243 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)cc1 408659852 KBVBFKFNUPPGCR-ZKZIVCHGSA-N 472.497 3.386 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408664291 ZHXHMNLQBBSWOI-IBGZPJMESA-N 452.507 3.343 0 40 JGAB O=C(Cc1ccc(Cl)cc1)Oc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408670390 SDVNBYYOQQKNPT-WWQQZRQXSA-N 468.889 3.412 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1 408693940 CKDYIERWJFJPTK-UHFFFAOYSA-N 466.563 3.197 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)sc2c1CCCC2 409224096 IYUIPCKPHFCTME-UHFFFAOYSA-N 482.514 3.029 0 40 JGAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)C2)c1 515553208 XFNHYQCSBCUWNX-SFTDATJTSA-N 490.604 3.378 0 40 JGAB CNC(=O)c1ccc(NC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1 524729201 INDNRALNZYEZPT-SFHVURJKSA-N 496.516 3.200 0 40 JGAB biogenic O=C(c1cnc2ccccc2c1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555636 CUUAEPMHJUELCR-MHZLTWQESA-N 459.546 3.368 0 40 JGAB O=C(c1cnccn1)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnc[nH]3)CC2)C1 643574214 JHACFTFAFQNTSQ-UHFFFAOYSA-N 488.592 3.370 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 631424 AJMRRQGSMAZJOF-CVGPFBNFSA-N 476.554 3.032 0 40 JGAB COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@H]2CO)ccc1O 855984 GCUMQFLUDKFIJH-VPHKFGTKSA-N 466.442 3.392 0 40 JGAB biogenic COc1cc([C@H]2CC(=O)c3cnc(NC(=O)COc4ccccc4)nc3C2)cc(OC)c1OC 2406703 PXQYTXKSPRCRGO-OAHLLOKOSA-N 463.490 3.433 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(=O)N1CCc2ccccc21 2618484 PZWOZGUBJFCKQX-SFHVURJKSA-N 464.543 3.300 0 40 JGAB O=C(NN1CCOCC1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 2778395 HRSOPRHWEBGALN-UHFFFAOYSA-N 459.350 3.167 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1 3362897 WEARTKKWSRHXFH-IBGZPJMESA-N 459.568 3.136 0 40 JGAB CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12 6149699 OEWBTIOQBHXXKA-QGZVFWFLSA-N 468.579 3.299 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccc(Cl)cc5)C4)nc32)cc1 6161883 NWRFUHIWZNHOMN-QGZVFWFLSA-N 498.996 3.093 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462040 GWPXEPHOTQJCKS-HXUWFJFHSA-N 495.605 3.218 0 40 JGAB O=C(NCc1cn2ccccc2n1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 8710053 SKQJKSGNPOJQFQ-UHFFFAOYSA-N 478.530 3.226 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 8824059 NTRWFEQXRYWTCW-OXQOHEQNSA-N 480.517 3.250 0 40 JGAB CCC[C@H](NC(=O)COc1cc2occ(-c3nncn3-c3ccccc3)c(=O)c2cc1CC)C(=O)O 8861631 SHKARAXTDGRFDR-FQEVSTJZSA-N 490.516 3.351 0 40 JGAB COc1ccc([C@@H](CC(=O)O)NC(=O)CCc2c(C)c3ccc(O)cc3oc2=O)cc1OC 8878121 LPYYAQGNKZMYPI-GOSISDBHSA-N 455.463 3.089 0 40 JGAB biogenic Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 8898511 YIOQNNDEQDRHNZ-UHFFFAOYSA-N 477.586 3.453 0 40 JGAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 9412662 IYMDTTXNOUHDNZ-UHFFFAOYSA-N 490.647 3.466 0 40 JGAB C[C@H](OC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)NCc1ccc2c(c1)OCO2 9439400 MTYFVCOFMDFVTC-HNNXBMFYSA-N 451.479 3.021 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9461294 XCQQCVICUSAZKC-ZZXKWVIFSA-N 468.984 3.109 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)ccc1OCC(=O)N1CCOCC1 9493387 UARSKXMDCAEJPE-SFHVURJKSA-N 492.528 3.270 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1cccs1 9509139 BIQAWJCZORTTAE-UHFFFAOYSA-N 470.572 3.363 0 40 JGAB CCn1c(SCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1C1CC1 9548858 HUCJGNNSGNOLGY-UHFFFAOYSA-N 498.074 3.234 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2N2CCOCC2)cc1 9777667 MJWLLGZTEHJBIO-UHFFFAOYSA-N 462.579 3.141 0 40 JGAB COc1ccc(N[C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 9944348 XUIRIHCBOUDCJN-AWEZNQCLSA-N 487.500 3.174 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 9972017 ITTNEWZPESDBFQ-UHFFFAOYSA-N 457.474 3.250 0 40 JGAB O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1)c1ccccc1 9973641 HRWYCHVFYTWCIQ-WOJBJXKFSA-N 451.406 3.300 0 40 JGAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 11214951 TXHXSEYTQWVGCU-QGZVFWFLSA-N 477.926 3.204 0 40 JGAB CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 11914444 DDFMVNJZCLGMQM-UHFFFAOYSA-N 473.964 3.459 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCCO4)cc2)cc1 12507831 BBQVOOMUEDBCDN-UHFFFAOYSA-N 468.531 3.240 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(Nc3ccccc3)s2)cc1S(=O)(=O)N(C)C 12509743 YVCNSVZJHBSLRK-UHFFFAOYSA-N 479.609 3.271 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1Br 12553191 VDPVNNVWZVDULN-UHFFFAOYSA-N 453.358 3.171 0 40 JGAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12602400 WTCGDUNIPNLVOF-MOSQOHCXSA-N 470.591 3.176 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1 12687654 XDMYJCKRMPIAHG-UHFFFAOYSA-N 456.520 3.014 0 40 JGAB CNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCS3 12867266 GYKSSXZUDHOURI-NSHDSACASA-N 490.632 3.430 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 12977688 RGAGHJHCRYKBNW-UHFFFAOYSA-N 492.425 3.131 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccncc2)n1Cc1ccccc1 13116239 LCYJSADGVMDAMQ-UHFFFAOYSA-N 477.571 3.325 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)n(-c2ccccc2)n1 13149501 CYFWZEQPGBUQSR-QGZVFWFLSA-N 464.522 3.293 0 40 JGAB CC1=NN(C(=O)CCCCC(=O)N2N=C(C)C[C@]2(O)c2ccccc2)[C@@](O)(c2ccccc2)C1 13757061 XKFMHXJZESXJHR-UIOOFZCWSA-N 462.550 3.454 0 40 JGAB CCOCCc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 13944793 IZVZALZOYUGSMC-CQSZACIVSA-N 461.975 3.282 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 15945972 WSDUTBSPJACSNG-UHFFFAOYSA-N 457.474 3.248 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCO4)s2)c1 16670438 XAKCDCLCTYIJBT-UHFFFAOYSA-N 459.509 3.459 0 40 JGAB C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 19891872 ZOZVSBKGLIDLTJ-YNJKOYDBSA-N 490.556 3.133 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1 20036575 YNXRJBJNDSGMPV-UHFFFAOYSA-N 452.580 3.426 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1 20193976 LGPLQMDVGXKLRD-UHFFFAOYSA-N 463.560 3.134 0 40 JGAB CC/C(NC1CCN(Cc2ccccc2)CC1)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 20327803 SPRGEJUIIHZEQY-GHVJWSGMSA-N 462.550 3.196 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)o2)c(OC)c1 21572498 OKDYDIJQPNMRHL-CYBMUJFWSA-N 492.579 3.123 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccc(F)c(F)c1 21608342 KHJQIJAMNCBYFN-UHFFFAOYSA-N 459.518 3.372 0 40 JGAB C[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)Nc1ccc2c(c1)OCO2 22454651 PUOPNELPYCMYJD-INIZCTEOSA-N 494.577 3.413 0 40 JGAB NC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 22610522 ZVFHSKITEKVXKR-UHFFFAOYSA-N 483.615 3.208 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2nc(C3CC3)cs2)C(C)C)c1 23135042 ZBKDBSCRUPPXCP-LJQANCHMSA-N 478.640 3.444 0 40 JGAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)NCc1ccc2c(c1)OCO2 24776078 RGCJIVIGZDPGSO-HNNXBMFYSA-N 471.510 3.472 0 40 JGAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 24978391 NWCKMDOXENDXOY-ZTQAJYAQSA-N 457.527 3.462 0 40 JGAB O=C1N[C@H](C(=O)Nc2cccc(Cl)c2N2CCOCC2)CS[C@H]1Cc1ccc(F)cc1 25463615 PXFPBSISQFUFST-OALUTQOASA-N 463.962 3.097 0 40 JGAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2cn3ccccc3n2)cc1 28697394 XQWDBWOLJZVOHL-DEOSSOPVSA-N 490.585 3.165 0 40 JGAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)c1 30515945 DNFBYRBJWHUTEE-UHFFFAOYSA-N 454.430 3.346 0 40 JGAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 32125380 GSLMEQHFJWDMOB-UHFFFAOYSA-N 487.434 3.202 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCC3)n2)cc1 32616070 SWXMDNOMWOFUPC-QGZVFWFLSA-N 454.552 3.011 0 40 JGAB CCOC(=O)c1c(C)oc2ncn(CC(=O)Nc3cc(C)nn3-c3cc(C)ccc3C)c(=O)c12 32858367 OOOWBBLZMFCLCM-UHFFFAOYSA-N 463.494 3.224 0 40 JGAB CCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc1OC 33563981 IIEYGXHKFIVUPD-UDWIEESQSA-N 469.950 3.101 0 40 JGAB O=S(=O)(c1ccc2oc(SCc3nnc(-c4ccccc4)o3)nc2c1)N1CCOCC1 48333776 XIVLNTJVKIBKMK-UHFFFAOYSA-N 458.521 3.191 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 57414421 CPUCMAFBUUBTNM-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCc3c(C)cc(C)cc3C)CC2)cc1 58161453 QNFVGBLTAJEQPG-UHFFFAOYSA-N 473.595 3.005 0 40 JGAB CCn1cc(C(=O)N(C)Cc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338217 QIYWSDQQBZDNCU-UHFFFAOYSA-N 495.649 3.303 0 40 JGAB O=C(NC[C@@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 90610676 PAFBUMVQGAZBEJ-OAQYLSRUSA-N 491.569 3.064 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@H]1C2 104646639 NNOMPFCNQCRAIO-YUHDUJNYSA-N 462.539 3.007 0 40 JGAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 104651959 WUTRANNKKXDSNZ-KNQAVFIVSA-N 491.679 3.423 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@@H]1CCCC[C@@H]1C 105316883 ZDEYALZKQPVXIG-TWOQFEAHSA-N 471.019 3.367 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218118684 DIDVEYYMEQQBHT-RTBURBONSA-N 466.939 3.401 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222542646 AQUAIEKBTZGFKP-SVFBPWRDSA-N 474.001 3.313 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 222979906 WKJIMQQXHYHMDN-IBGZPJMESA-N 491.629 3.488 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccnc1 223130808 MAOJLCUEINJVPB-DNQXCXABSA-N 462.623 3.189 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1CCCN1CCOCC1 223220838 YRAYMVBVFZSQPQ-DQEYMECFSA-N 484.714 3.146 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCCC1 223593303 MPPBRNDSWNRCAS-UHFFFAOYSA-N 490.969 3.455 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 223885283 YZSCNMZEYXTTRH-UHFFFAOYSA-N 472.538 3.366 0 40 JGAB Cc1cccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1C 223910304 IPLMMZVYMWRJGQ-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB O=C(NCCOCc1ccccc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230622 DGRSWIVOOXTUAE-DEOSSOPVSA-N 466.559 3.117 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225144538 DRMDBBDKVUZBHW-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225292157 ASTRVXANWSIRSJ-ZEQRLZLVSA-N 495.605 3.300 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225523273 TZRAWUBYNPNTPY-FQEVSTJZSA-N 489.638 3.102 0 40 JGAB O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](/C=C/c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 245238549 UAJPZFQBOLUYDE-PNUCQCMWSA-N 496.610 3.440 0 40 JGAB CO[C@]1(COc2ccccc2F)CCCN(CC(=O)NCc2nc3ccccc3n2C)CC1 257300742 RVNMWJNKDJYVNU-RUZDIDTESA-N 454.546 3.279 0 40 JGAB CC1(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)CCN(C(=O)Cc2ccccc2)CC1 257342935 ZQRIULXJBBLIOX-QHCPKHFHSA-N 474.605 3.223 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260769013 VJPHMDHFIWBJSL-GOSISDBHSA-N 477.602 3.098 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 260779610 ZSUHXBVGXJGDPM-HSZRJFAPSA-N 489.638 3.183 0 40 JGAB CCCCOC(=O)c1cc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)ccc1Cl 408545320 XUCWMAWIEBWLSV-UHFFFAOYSA-N 466.947 3.577 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cc(Cl)ccc1Cl 408618949 GYRLSAWTCAIVGU-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(SC)cc1 408694083 AQAWUANJLJKHNN-UHFFFAOYSA-N 456.611 3.393 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409006877 ROTKPFTXALVKOK-UHFFFAOYSA-N 493.025 3.375 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 409060711 UIDMFHDYORMPDN-HCOVDNQSSA-O 474.537 3.119 0 40 JGAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[C@@H](CCOc4ccccc41)O3)N(C1CCC(F)(F)CC1)C2 514287552 KRAHMXFDAZKRRB-UTYWTXRGSA-N 491.579 3.274 0 40 JGAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1cnnc1 585272345 SIVKHWDYDDSPGI-SANMLTNESA-N 466.582 3.470 0 40 JGAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCC[C@H]1c1ccc(O)cc1 619974145 DBYNAHBTBNWEOI-KRWDZBQOSA-N 460.460 3.429 0 40 JGAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(C(C)C)CC1)CC2 643581730 VNLFTBGABQHSOJ-UPVQGACJSA-N 478.722 3.179 0 40 JGAB CCOC(=O)c1cccc2nc(NC(=O)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3)[nH]c12 1158873389 HEBOURGSBGYKRA-UHFFFAOYSA-N 452.492 3.339 0 40 JGAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNS(=O)(=O)c4ccc(OC)cc4)[C@@H](C)C[C@H]32)cc1 1775964375 LLULPFYLSNROOQ-UYGLSEIWSA-N 472.607 3.098 0 40 JGAB biogenic,in-vitro CN([C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O)S(=O)(=O)c1ccccc1 2037819014 BPXMFVCSKCKITD-WRUQEBNYSA-N 459.608 3.305 0 40 JGAB CO[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1 2037931623 FZXBKAJDNYHBNY-AREMUKBSSA-N 491.028 3.347 0 40 JGAB COc1ccc(C2N(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 2497751 VXNMMZSLLQGZRR-UHFFFAOYSA-N 458.561 3.089 0 40 JGAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)cc1OC 2690992 VGRDELVCAKKIDD-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1 3288366 IOWUHVNNXPSPBH-QFIPXVFZSA-N 482.533 3.432 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6075124 QCFILWSMOMRANN-HNNXBMFYSA-N 477.637 3.246 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 6498686 BEXWSKNRHHXTRK-RBJSKKJNSA-N 466.541 3.203 0 40 JGAB aggregator C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)Nc3ccccc3F)c1)C2=O 8744956 PNSFCRSFIGNNDC-IQMFZBJNSA-N 488.541 3.066 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 9168430 MUAHVGLFVJWJBQ-GRTQGXPSSA-N 469.538 3.433 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3cccs3)cc2)cc1 9223506 BPCKUOMRLVDBPW-UHFFFAOYSA-N 459.549 3.268 0 40 JGAB COc1cc(CN2C(=O)N[C@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)C2=O)cc(OC)c1 9281924 VSGQMMZOGHRYRC-QFIPXVFZSA-N 495.454 3.231 0 40 JGAB O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9317939 UVZQGRDEFGZTND-UHFFFAOYSA-N 460.533 3.260 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9318597 SWZAOPWJKPTFNQ-UHFFFAOYSA-N 496.420 3.368 0 40 JGAB CCOC(=O)[C@](NC(=O)N(C)C)(Nc1sc2c(c1C(=O)OC)CCCCC2)C(F)(F)F 9330834 HOUUXZAGRZMRMD-GOSISDBHSA-N 465.494 3.308 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 9339283 CJEINWMVFXCWQM-UHFFFAOYSA-N 451.556 3.184 0 40 JGAB O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9469440 RWOUUBAETBSNHQ-UHFFFAOYSA-N 461.628 3.318 0 40 JGAB Cn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nc2sc3c(c2c1=O)CCCC3 9515431 VNKYITKDINRYSJ-UHFFFAOYSA-N 488.660 3.012 0 40 JGAB O=C1CCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 9665745 NBVRHKWVZSZKJH-FQEVSTJZSA-N 476.624 3.295 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)CC2)c1C 9669061 LQGUFYBJLFYKFQ-UHFFFAOYSA-N 480.428 3.181 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(C)c(C)c2)[C@@H]2C=CS(=O)(=O)C2)cc1 9833852 LXSRYFJDMKBUNV-OAQYLSRUSA-N 476.620 3.291 0 40 JGAB CCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1 9850469 MKCFHYVNAKAOKD-UHFFFAOYSA-N 475.578 3.294 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)o2)cc1 9882094 ZMJOASLPAQWQRU-UHFFFAOYSA-N 492.504 3.453 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1 10021899 LOZHBFUIIURLQC-OALUTQOASA-N 459.587 3.455 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 10111413 OZBUSTIXCMMEAK-UHFFFAOYSA-N 498.443 3.111 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1cc2ccccc2o1 11666043 JJVDAKYJFHUWEE-UHFFFAOYSA-N 467.533 3.329 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C4CC4)n3-c3ccccc3)ccc21 12554697 UZWJTRYTJCCQBK-UHFFFAOYSA-N 454.577 3.442 0 40 JGAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1 12691751 JPKUSFPAOCAPMR-QHCPKHFHSA-N 463.490 3.070 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c(OC)c1 12771916 YWZOKJZDGOFDJI-UHFFFAOYSA-N 498.561 3.321 0 40 JGAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N1CCN(C(=O)C2CC2)CC1 12939309 KOCZCLIFPZDAJJ-UHFFFAOYSA-N 478.980 3.112 0 40 JGAB CN(C(=O)c1ccccc1C(=O)OCC(=O)NC[C@@H]1COc2ccccc2O1)c1ccccc1 12971738 SSCKJDPQTKVKEM-LJQANCHMSA-N 460.486 3.076 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)[C@@H](c3ccco3)C2)cc1 13165153 KXDSDSRTXJXXFC-FCHUYYIVSA-N 472.501 3.129 0 40 JGAB CC(C)Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O 14361328 BXMCQHCONGVVLS-UHFFFAOYSA-N 474.608 3.034 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c(C)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968463 JEAYZIJNXCKTJG-KKPNIWNPSA-N 463.603 3.020 0 40 JGAB biogenic CCOC(=O)[C@H](C(C)=O)[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 16682126 BETVIWZAMOLWSA-UFPGJGBJSA-N 474.517 3.203 0 40 JGAB COC(=O)c1c(C)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1-c1ccc(Cl)cc1 19819216 NEGIAGMWQFSPBH-UHFFFAOYSA-N 483.933 3.449 0 40 JGAB COC(=O)c1sccc1NC(=S)N1CCN(C(=S)Nc2ccsc2C(=O)OC)CC1 20131469 DVPCHDXKICEQOF-UHFFFAOYSA-N 484.650 3.094 0 40 JGAB Cc1cccc(Cn2c(N3CCN(Cc4cccc5ccccc45)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 20572012 DGINKKHTKOODNT-UHFFFAOYSA-N 494.599 3.255 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc3ccc(C)cc3nc2Cl)cc1 21467650 PQUIIQJWGYRYOG-UHFFFAOYSA-N 461.927 3.177 0 40 JGAB Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12 23126404 FHHHNGFUMAUDLH-UHFFFAOYSA-N 494.552 3.124 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 23846302 KFTZGZKDRJIWCJ-RCZVLFRGSA-N 451.523 3.128 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)N1CCN(c2ccccc2)CC1 24613690 QOIREQOADSXSIT-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 25491677 HSGOXTBATVRKEN-UHFFFAOYSA-N 481.552 3.376 0 40 JGAB O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)c1sccc1S(=O)(=O)N1CCCC1 25856075 CRDDIXNMTUMXTM-IBGZPJMESA-N 462.593 3.443 0 40 JGAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@H]1CCOc2ccccc21)C(C)C 27195018 ZVTKLHLTMVSINR-CVDCTZTESA-N 454.523 3.023 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)cc2OC)c(Cl)c1 28208196 ZBJRJOWPPOFXLT-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB CCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OCC 32958193 AKBGSEQMQXDGKI-UHFFFAOYSA-N 490.310 3.180 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1C 35489059 BEEPBTLTWKWOOS-UBLBEHAFSA-N 452.617 3.071 0 40 JGAB Cn1ncc2c(=O)n(CCC(=O)Nc3nc(-c4ccc(Br)s4)cs3)cnc21 37133472 BQHRFUPZYYVPAK-UHFFFAOYSA-N 465.358 3.106 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O 40313028 RGFKWJUXCCRTMP-UHFFFAOYSA-N 495.532 3.017 0 40 JGAB biogenic O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NCc1ccco1 67289025 PBGUEOLENPTLDE-UHFFFAOYSA-N 455.268 3.237 0 40 JGAB CC(C)[C@@H](NC(=O)CNC(=O)c1c(Br)nn(C)c1N)c1ccc(C(C)(C)C)cc1 72272266 UEXFVNHMOQFKDJ-QGZVFWFLSA-N 464.408 3.306 0 40 JGAB O=C(N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1)c1ccccc1 89826117 DHOFCUUSKYBOPJ-XMMPIXPASA-N 477.586 3.081 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)c1ccc(-n2cnnn2)cc1 96021712 CJTNYJMERDWTHM-RQZCQDPDSA-N 489.344 3.435 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CCCCC5)CC4)c3CO2)cc1 97943756 ZFYYCGUCTLUSLD-HSZRJFAPSA-N 465.598 3.407 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)O)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 98063916 JZDLAUSYEAFGDD-WZONZLPQSA-N 484.549 3.384 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 223104696 MRYVKDMAPKEZNG-KRWDZBQOSA-N 476.605 3.386 0 40 JGAB CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)s1 224440812 FQSSPDNATHCIBH-UHFFFAOYSA-N 455.414 3.405 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224632387 WWNBARKFKWZUBM-TZRRMPRUSA-N 479.621 3.236 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224752492 NVHMPKOJPOUHNK-NRFANRHFSA-N 495.592 3.310 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225371099 QTCFDGAEZOKOCU-QFIPXVFZSA-N 489.638 3.103 0 40 JGAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225473293 WPXQKWIVMXWNCT-NRFANRHFSA-N 473.639 3.483 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225560421 WFKVVBHUJNMERY-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(Br)ccc32)cc1C 226060075 VGGWOMKLBRTRCQ-UHFFFAOYSA-N 467.385 3.366 0 40 JGAB Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)no1 245238873 BWAFNWKPDFETKI-BBWFWOEESA-N 455.492 3.013 0 40 JGAB O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2ccccn2)n1 257260445 LCVSPSCXOPYMQK-XMMPIXPASA-N 459.550 3.227 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260806529 SBGZOXAVTFKOBY-LJQANCHMSA-N 489.613 3.376 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@H](C)COC)S(=O)(=O)c2ccc(Br)cc2)cc1 408620118 NAAGNRRNXRKVNB-OAHLLOKOSA-N 485.400 3.194 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408621100 OBTSYMQZOUATGY-UHFFFAOYSA-N 491.349 3.202 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408662089 WZVQSFCDQNMDGZ-CYBMUJFWSA-N 465.289 3.315 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)c(Cl)c1 408670841 YGOWIAHNPWRHII-JLMKVHRTSA-N 483.746 3.005 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672441 ZCPSENUOWVBLRW-GPBHXFDCSA-N 465.333 3.307 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408705077 XWWQBENTAMRMDX-MRXNPFEDSA-N 475.567 3.129 0 40 JGAB CN1C(=O)S/C(=C\c2cc(I)cc(I)c2O)C1=O 408820550 YNKKYOHOEAWMER-BAQGIRSFSA-N 487.056 3.268 0 40 JGAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccc(C)cc1 409027905 FZLYDSRMFZXXHG-UHFFFAOYSA-N 467.547 3.245 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 409057714 LWMYQCWNKCZEAA-ROXTXEQZSA-O 458.538 3.337 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1 409095682 IDNQFLYKVCHCES-WOJGMQOQSA-N 456.476 3.224 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2C)c1 409160647 VJHKUOOTZJLWBQ-UHFFFAOYSA-N 468.583 3.068 0 40 JGAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 409161356 UCDQJRIXYHEPSY-UHFFFAOYSA-N 467.551 3.054 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2ccccc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409371517 WVUTYWSPGFHDCW-UHFFFAOYSA-N 486.525 3.270 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 409411017 SHNCMJZZFPKOKD-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB COc1c2c(c(CNC(=O)c3cccc(NC(=O)CC(C)C)c3)c3c1OCO3)CCN(C)C2 524730480 KSQBEPKKUUEJCK-UHFFFAOYSA-N 453.539 3.326 0 40 JGAB biogenic O=C(COc1ccc(F)c(Cl)c1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554942 SEIICPHFKJFDCE-RUZDIDTESA-N 490.959 3.377 0 40 JGAB CCN1CCCCCCN(C(=O)CN2CCOCC2)[C@@H](C(C)C)COc2ccccc2C1=O 643584000 HJVYVAIDNLMXAG-HSZRJFAPSA-N 459.631 3.287 0 40 JGAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3[C@H](CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)O[C@H]21 1848356577 JAYXARJKGRIHCX-UAOGQEEESA-N 487.641 3.182 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 875535 KWONANVABZVHPM-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2C[C@@H](c3ccccc3)CC2=O)c1 1080951 HKHWCZRRFQDEED-KRWDZBQOSA-N 468.560 3.373 0 40 JGAB Cc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2cc1C 6320693 NIIJNCDQJFNJPO-UHFFFAOYSA-N 479.396 3.481 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1 8607498 GKPWRTOKEPOTLA-UHFFFAOYSA-N 464.503 3.088 0 40 JGAB CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1 8674573 UNMDIIWBGWEQLK-UHFFFAOYSA-N 472.348 3.201 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 8720505 VOFCUNSVDLTLKC-UHFFFAOYSA-N 471.608 3.399 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)cc1 8726040 HSDCCVVWXLYBQB-UHFFFAOYSA-N 478.622 3.361 0 40 JGAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 8744925 UMQVOHKTNHVLRQ-UTKZUKDTSA-N 474.579 3.138 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c1 8852228 NBUQAHYKAJTUTP-UHFFFAOYSA-N 480.015 3.040 0 40 JGAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)S(=O)(=O)c1ccc(Cl)cc1 8878871 RDKZYPIZRVSHAG-UHFFFAOYSA-N 473.864 3.199 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 8880647 VQULGTFEENTHTK-HXUWFJFHSA-N 474.652 3.254 0 40 JGAB CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9130855 AFQRHRBYQDEYHT-UHFFFAOYSA-N 496.589 3.196 0 40 JGAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)n1 9180052 PIXCVZXDGOFEHI-UHFFFAOYSA-N 471.517 3.005 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(Cl)cc1 9307695 YTIYPUKCFOLDAE-UHFFFAOYSA-N 460.943 3.368 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 9331020 FKVIXTHPPDJASZ-MSQSPTIYSA-N 454.324 3.030 0 40 JGAB COc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2)c1 9349140 SYSJQVWYUCWJBA-UHFFFAOYSA-N 491.613 3.405 0 40 JGAB CN1CCN(c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cc2)CC1 9464735 ZUHAKXAJHFUAIZ-UHFFFAOYSA-N 450.564 3.492 0 40 JGAB COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1S(=O)(=O)N(C)Cc1ccccc1 9516913 IVDTZQHUUSXKOP-UHFFFAOYSA-N 464.547 3.094 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc(Cl)s1 9761742 IRLPEAKRUFHQMY-UHFFFAOYSA-N 454.913 3.200 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O 9789208 MHJVFYQRRQKUHV-UHFFFAOYSA-N 486.594 3.047 0 40 JGAB COc1ccc(Br)c(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1 9877144 ZDRJAIUSVHIRJF-UHFFFAOYSA-N 482.352 3.210 0 40 JGAB COc1ccc(C)cc1CCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 9994336 PVSXSZIAQIUSIG-JOCHJYFZSA-N 494.617 3.399 0 40 JGAB CCOC(=O)c1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)n1 10768065 MJQYYBTVYAYPHT-JTQLQIEISA-N 463.990 3.074 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CCN)C2=O)ccc1OS(=O)(=O)c1cc(C)ccc1C 12504625 XTFLFSBYKYFWNZ-PDGQHHTCSA-N 462.549 3.075 0 40 JGAB in-vitro Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N(C)C)CC2)c(C)c1 12770745 ZEKBLEDSZCPAAR-HXUWFJFHSA-N 463.669 3.493 0 40 JGAB CCS(=O)(=O)N1CCC(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)CC1 12791569 JLOIEGKWINZSOS-UHFFFAOYSA-N 486.569 3.231 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1cccc(Cl)c1 12799749 RCMALDWWEREWIG-UHFFFAOYSA-N 471.000 3.241 0 40 JGAB COc1ccc([C@@H]2N(C(=O)CN3CCCCC3)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12867521 ILJUMKYNKLVERG-RUZDIDTESA-N 471.623 3.411 0 40 JGAB CCOC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3cccc(Br)c3)CC2)nc1 12919151 HSAPZQHSOCASFF-HNNXBMFYSA-N 461.360 3.170 0 40 JGAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c(OC)c1 14128602 JUYCZEIYMBJHQZ-DEOSSOPVSA-N 494.636 3.240 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(C)c1)c1ccc2c(c1)OCO2 14401894 QTLABKBNPZGLAH-UHFFFAOYSA-N 455.330 3.281 0 40 JGAB Cc1cccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)cc2)c1 15227623 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CJGPHNNMRYICLW-UHFFFAOYSA-N 473.618 3.154 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCCN(CC(=O)NC(C)(C)C)CC2)o1 22787498 PHOVEVSNQKDPJG-UHFFFAOYSA-N 452.559 3.122 0 40 JGAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(C3CCCC3)CC2)cc(OC)c1OC 22928733 VFANHPUAERXUOF-OAQYLSRUSA-N 458.607 3.104 0 40 JGAB CC1CCN([C@@H](CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2cccs2)CC1 24550539 SHJOQTFRHIFNCG-MJGOQNOKSA-N 455.580 3.419 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 24935468 AZUQDOKRORKALU-UHFFFAOYSA-N 486.575 3.408 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 28189485 GIHZGXAGELDFTE-UHFFFAOYSA-N 454.961 3.121 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 28209649 ZPMOXGRTNLUGSQ-FQEVSTJZSA-N 458.536 3.270 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](O)c3ccc(OC)cc3)c2)cc1 31572747 UNOVXUHXWURHTD-QHCPKHFHSA-N 470.547 3.358 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(C)sc2C)c1 32738595 UWVOFHRFTUGFPR-UHFFFAOYSA-N 451.614 3.484 0 40 JGAB O=C(c1ccc(Cl)cc1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 33257115 VNXUWSQLVPMNGF-UHFFFAOYSA-N 451.939 3.434 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)CC1 35361679 DVEIOALRSDRDQB-IBGZPJMESA-N 468.985 3.038 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 44842132 BQAVIBSEPLAWFY-XMMPIXPASA-N 480.634 3.472 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccco3)cc2c1 57615753 PKCOIEDIXVUTCZ-UHFFFAOYSA-N 455.522 3.316 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c(OC)c1 67255576 FTCBQTPIVYMRMW-UHFFFAOYSA-N 465.535 3.315 0 40 JGAB COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)cc1 85419064 OGBTXWYUPRCYQA-CCYXZBOZSA-N 494.544 3.203 0 40 JGAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 100427226 NWESBEVABOLDGT-SFTDATJTSA-N 471.579 3.158 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1 102128095 KSJYCPGCFKRUKQ-ROUUACIJSA-N 469.563 3.241 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 103513554 OHTHFKGCHPERCJ-ZBCONREDSA-N 481.508 3.454 0 40 JGAB O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(N5CCC6(CC5)OCCO6)c(Cl)c4=O)(C3)C1)C2 217535675 MYDQNQVGQTWGNX-AAZYFXCMSA-N 463.962 3.010 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223590873 HDRBKQAUPMCWMY-QFIPXVFZSA-N 495.592 3.455 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 224004107 BNVLWEOTAYHCTO-XMMPIXPASA-N 466.559 3.455 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(Cl)cc2)CC1 224346786 RSCDIIMYKSLZRH-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1 224476562 QKIWJCGHJAJOGZ-UHFFFAOYSA-N 493.394 3.061 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)ccc1Cl 225019948 YWUYMKZASWDSDF-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)ccc21 225105098 RMYBJLNSMGLABM-UHFFFAOYSA-N 493.632 3.078 0 40 JGAB FC(F)(F)c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994379 FGGQVJIAMMRFRF-UHFFFAOYSA-N 481.544 3.367 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(F)cc4)cc32)cc1 226036473 HGJAUZXALYKJCL-UHFFFAOYSA-N 497.548 3.296 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1OC 260897431 LUNJFRXNYDNLLX-LJQANCHMSA-N 489.638 3.161 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408616803 BDJUNOBMWIFKRF-UHFFFAOYSA-N 466.003 3.098 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C 408623693 PLVRJHPELTZEEA-UHFFFAOYSA-N 455.502 3.274 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O 409214382 XSDZLODHPZJARM-ZDLGFXPLSA-N 489.937 3.278 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cn(C)cn3)CCO2)ccc1Cl 585283336 DLOYBAXHHPDYHH-XMMPIXPASA-N 474.989 3.075 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cc(C)n(C)n3)CCO2)ccc1Cl 585286748 QQTKQPNSGVQWSB-RUZDIDTESA-N 489.016 3.383 0 40 JGAB O=C(O)CNC(=O)Nc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 586633598 BWQMWWHLEWDTNY-UHFFFAOYSA-N 454.464 3.040 0 40 JGAB CC(=O)N1CCC(CC(=O)Nc2nc3c(s2)CCCC3)(N2Cc3ccccc3C2=O)CC1 1565524964 TVWYAMPTAMZXNI-UHFFFAOYSA-N 452.580 3.388 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(F)c(F)c5)CC4)nc32)c1 1352206 ILQXUQVSMPPKRK-UHFFFAOYSA-N 478.503 3.478 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C1CCCC1)OCO3 1375768 RQCNZRLJBTUCFU-UHFFFAOYSA-N 458.522 3.236 0 40 JGAB Cc1c(C)c2cc(Cl)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2129026 XTFDXQZQBCXPPP-IBGZPJMESA-N 484.892 3.441 0 40 JGAB biogenic COc1cc(-c2nc3s/c(=C\c4ccccc4Br)c(=O)n3n2)cc(OC)c1OC 2703036 ZSIXTOBQJXHOGS-YBEGLDIGSA-N 474.336 3.154 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc2ccccc12 3320041 KLIZQTATBLNDQI-UHFFFAOYSA-N 458.561 3.484 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 3348015 KJBCNRZSDDKGBK-INIZCTEOSA-N 476.510 3.237 0 40 JGAB O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(c2ncccn2)CC1 3427333 IJZPTVCBMULZKY-UHFFFAOYSA-N 491.495 3.259 0 40 JGAB C[C@@H]1CSC(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(Cl)cc2)=N1 3447017 MUVQONMJJWDQKA-OAHLLOKOSA-N 480.011 3.499 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 3534401 GRLCCMKGFUHCRX-UHFFFAOYSA-N 473.514 3.493 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC 6631807 GUMSBSARISNRFY-SFHVURJKSA-N 466.542 3.121 0 40 JGAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1 8592067 ARMMUTGZDFXZDW-UHFFFAOYSA-N 472.520 3.034 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1oc3ccccc3c1CSC)n2C 8710093 YVEKFCBSEVUTJC-UHFFFAOYSA-N 456.524 3.190 0 40 JGAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)OCC(=O)N(CC(C)C)CC(C)C)cnc12 9127227 SIRGJWFPOCLNCI-UHFFFAOYSA-N 458.584 3.307 0 40 JGAB COc1ccccc1-n1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1N1CCCCC1 9206278 WNPVZQNMWHGLEU-UHFFFAOYSA-N 499.618 3.203 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1 9220549 UZBBLZLVNVBQTP-UHFFFAOYSA-N 496.684 3.084 0 40 JGAB COc1cc2c(cc1/C=C/C(=O)N(Cc1nc3ccccc3c(=O)[nH]1)C[C@H]1CCCO1)O[C@@H](C)C2 9223832 RDQCYQVOJZDMDR-BYGNXNDRSA-N 475.545 3.476 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc2c(c1)CCC2 9224217 IHMFELOVPZCIIR-UHFFFAOYSA-N 455.580 3.049 0 40 JGAB CN(Cc1nnc2n1CCC2)C(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 9319621 XSASQEWZVKYKBT-UHFFFAOYSA-N 493.511 3.245 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)c1 9373149 RSDMVIUWCKEHNC-UHFFFAOYSA-N 474.612 3.121 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9438636 ZWBASKLXQASJAC-KXBFYZLASA-N 456.992 3.366 0 40 JGAB O=C(Cn1nnc(-c2cccs2)n1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9466623 MZYSVUKMFZPTGF-UHFFFAOYSA-N 481.003 3.258 0 40 JGAB O=C(O)[C@H]1Sc2[nH]c(=O)sc2[C@H]2c3cc(Br)cc(Br)c3OC(=O)[C@@H]12 9472152 ZLCHJXJCPAEMJD-PJKMHFRUSA-N 493.154 3.187 0 40 JGAB COc1ccc(C(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9517481 YDRBWQQZYPAWNN-UHFFFAOYSA-N 454.552 3.059 0 40 JGAB CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)n3C)CC1 9561445 JVYMOGFUONVWKM-UHFFFAOYSA-N 454.502 3.048 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(F)cc1Cl 9585513 VOSWILKEIFPKMP-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB Cc1cc(Br)ccc1NC(=O)c1cn(C)c2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c12 9659673 PDKGIISEWIUBHR-UHFFFAOYSA-N 471.286 3.480 0 40 JGAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O 9713386 PBHHTJAZMVZRLJ-UHFFFAOYSA-N 491.935 3.331 0 40 JGAB Nc1nc(COC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)nc(Nc2ccccc2)n1 9716876 NVYUNFOBHQLCFQ-MRXNPFEDSA-N 466.929 3.446 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CC)c(=O)c2[C@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9743026 GSBXSSSXPWIYET-LJAQVGFWSA-N 499.567 3.444 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN(c2ccccc2C)S(C)(=O)=O)N2CCCCC2)cc1 9768066 IXXRTTXSMALFTN-HSZRJFAPSA-N 459.612 3.113 0 40 JGAB COc1cccc(NC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974169 KMYHCYNECNYNGN-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cc(Cl)c4c(c3)OCCO4)n(C[C@@H]3CCCO3)c12 10945476 BBYJYJRXTUFGFV-KRWDZBQOSA-N 494.935 3.205 0 40 JGAB CN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C\c2ccccc2)c2ccccc2S1(=O)=O 11617048 GPUVGQIASQNZET-PFONDFGASA-N 461.499 3.280 0 40 JGAB CCCn1c(=O)n(CC(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c2ccccc21 12053887 BDXQBQBNUFLQOE-UHFFFAOYSA-N 453.524 3.204 0 40 JGAB C[C@H]1CN(CCCNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)C[C@@H](C)O1 12544107 PPXOJISCHPGZDI-IYBDPMFKSA-N 470.570 3.416 0 40 JGAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1 13053484 DEUDPJNIRABEDZ-UHFFFAOYSA-N 473.501 3.434 0 40 JGAB O=S(=O)(c1cccc(F)c1)N1CCN(Cn2ncn(-c3cccc(Cl)c3)c2=S)CC1 13073546 GAWPHMPBKVBJNI-UHFFFAOYSA-N 467.979 3.160 0 40 JGAB COc1cc(C(=O)NCc2ccc(-c3csc(C)n3)s2)ccc1OCC(=O)N1CCOCC1 13115448 XWBQBRRBQCCBHY-UHFFFAOYSA-N 487.603 3.356 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)CCCC4)CC2=O)cc1 14242536 HCEHYVQMSZOTGW-OAHLLOKOSA-N 476.624 3.044 0 40 JGAB O=C(CN1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)CC1)Nc1ccccc1Cl 14306986 VKXKDHVCUUXOFC-GOSISDBHSA-N 454.958 3.014 0 40 JGAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccccn2)CC1 15673320 KHODJXSGKPTPST-SFTDATJTSA-N 463.557 3.383 0 40 JGAB biogenic,in-vitro COc1cc([C@H]2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCO)cc(OC)c1OC 16752889 ZOKMDJLMWGWPPR-FQEVSTJZSA-N 453.491 3.363 0 40 JGAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 17315245 DDZWURDLWTZRDZ-UHFFFAOYSA-N 497.964 3.262 0 40 JGAB CCOc1ccc(NC(=O)Cc2ccc(OC)c(OC)c2)cc1S(=O)(=O)N1CCCCC1 18837664 MQSVNNNCJNBMCC-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB CCn1c(COC(=O)c2cccc(Br)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 21941674 ZSGSOYWJTBUTGX-UHFFFAOYSA-N 466.357 3.426 0 40 JGAB CSc1cccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)c1 22250164 ILQDDNBLBWRRSF-UHFFFAOYSA-N 456.973 3.100 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c(=O)[nH]c1=O 22372452 UECJGCJUCZZCKM-UHFFFAOYSA-N 472.977 3.101 0 40 JGAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)no1 25885171 FGSLLMXIESUDKU-UHFFFAOYSA-N 484.578 3.227 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCc2nccn2Cc2ccccc2)c1 26215271 MPVVDEYBLBRNJM-UHFFFAOYSA-N 454.596 3.243 0 40 JGAB CCNC(=O)CN1CCCN(c2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1 32823961 OFFLHDREBYJIPJ-UHFFFAOYSA-N 470.687 3.060 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(OC)c3OC)CC2)cc1 32990846 JLQHIYMRTKWBGQ-UHFFFAOYSA-N 463.552 3.247 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)CC1 33780118 RSABYBXIKZKUBU-UHFFFAOYSA-N 474.579 3.285 0 40 JGAB Cc1cc(C)cc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 35413725 QGBCVXZGVGBQLE-UHFFFAOYSA-N 466.401 3.011 0 40 JGAB COc1cc(C(=O)N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)ccc1C 40145821 JRXCWFLMPLMLAL-UHFFFAOYSA-N 496.567 3.360 0 40 JGAB CC[C@@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 41105050 HZEQHGCTBHQHPQ-RHSMWYFYSA-N 456.568 3.303 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)[C@@H]1c1ccc(OC)cc1 49604873 SQPUDCPUEJECRY-ZCYQVOJMSA-N 463.578 3.370 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccccc1 57414382 FQSNTWNSBDPUSG-JOCHJYFZSA-N 454.958 3.333 0 40 JGAB CCN(C(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)c1ccccc1 57428190 KFYTYYDWSIYQOB-UHFFFAOYSA-N 463.515 3.055 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCC[C@H](C(=O)N(C)C)C1 58180372 NAFUAEZCVMIDMW-HNNXBMFYSA-N 450.461 3.017 0 40 JGAB CCOC(=O)c1c(CSc2nnc(CCC(N)=O)n2C[C@@H]2CCCO2)oc2ccccc12 60242416 OAUPDYYUXGKHCA-AWEZNQCLSA-N 458.540 3.090 0 40 JGAB COc1cc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc(OC)c1 67218836 BMYFXDFFAAXKDS-UHFFFAOYSA-N 486.488 3.177 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4OCC)CC3)=C2C(=O)OC)cc1 67689668 IFQVSNONQUSMPZ-RUZDIDTESA-N 494.592 3.087 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(Br)cc1 71772379 MPNCWUYYANNKJZ-UHFFFAOYSA-N 498.293 3.193 0 40 JGAB O=C(N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)C1(c2cccc(F)c2)CCCCC1 71824261 NYEDNPACSMCALF-UHFFFAOYSA-N 470.570 3.437 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@H]3[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4[C@H]23)cc1 100564990 IVWWHGYUROBTMI-GENBFPHSSA-N 452.510 3.277 0 40 JGAB COc1cccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)c1 102080450 QZSRJGJJTNWXSN-YIMMBBFPSA-N 463.530 3.033 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1O 205776874 BTXDJFDKSGHLLF-NTUHNPAUSA-N 491.303 3.383 0 40 JGAB CCCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1 222984172 QDVSFSKDGCYJGA-UHFFFAOYSA-N 470.642 3.405 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223387696 RSKKBAIPCDTWCE-HSZRJFAPSA-N 489.638 3.138 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223529742 OEFLATXHPCSAMI-NRFANRHFSA-N 487.666 3.391 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1cc(C)cc(C)c1)S(C)(=O)=O 224075632 CFGIWGQVZRETAT-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224110448 YAJJIZOBHVSOSA-FQEVSTJZSA-N 496.029 3.058 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224135045 NGUPYLFYFCTOMB-HSZRJFAPSA-N 489.613 3.458 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 225000564 AFYJYHASKKGMGB-RUZDIDTESA-N 493.585 3.259 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225052538 SXGIRHDIMIUOCD-IBGZPJMESA-N 494.057 3.400 0 40 JGAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)cc1 225210784 OQESODITJUCFTE-GOTSBHOMSA-N 465.579 3.292 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225422976 SFIBHWSBSYAPDX-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3ccccc3I)cc2N)CC1 226263352 LXQPNYLRFAOMFC-UHFFFAOYSA-N 450.324 3.268 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccccc3F)C2)CC1 257265191 LXRKZYVYYRILGA-SANMLTNESA-N 453.558 3.291 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260865494 CGGLDFJSXRHACS-MSOLQXFVSA-N 480.030 3.438 0 40 JGAB O=C(NCc1ccccn1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408592336 JYPFWOPZOBOFGY-FQEVSTJZSA-N 474.380 3.050 0 40 JGAB COC[C@@H](C)NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408622432 OKZPJFUFKDJPOS-MRXNPFEDSA-N 454.976 3.312 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 408658139 HTXLLDWTBPBELK-DODAUVCRSA-N 460.486 3.192 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408934819 DCXYLVNLJAOEHJ-IYMWYRQMSA-N 498.988 3.387 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 409411618 XZOKBYGUIZMMOP-GOSISDBHSA-N 450.004 3.460 0 40 JGAB CCCc1cc(C(=O)N2CCN(C3CCOCC3)CCCN(C(=O)COC)c3ccccc3C2)no1 643558914 WKOJLDAFHBCBPP-UHFFFAOYSA-N 498.624 3.134 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccccc1Cl 654864 LWNTUSMHBKFZIX-WLJFKGHSSA-N 496.972 3.223 0 40 JGAB CCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1 934231 UBOPFBCVFPXZCQ-UHFFFAOYSA-N 479.562 3.461 0 40 JGAB O=C(Cn1nnc(-c2ccc(Cn3nnc(-c4ccc(Cl)cc4)n3)cc2)n1)Nc1ccccc1 1351723 WXZMMWSGOKLPEX-UHFFFAOYSA-N 471.912 3.334 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2131178 IFCUSJKPOJOJFZ-LHSJRXKWSA-N 490.512 3.356 0 40 JGAB biogenic O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)NC[C@H]1CCCO1 2964297 GCEWYWYAGWSFSV-VGSWGCGISA-N 487.585 3.398 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccccc1Cl 3255827 GVKHBTCUYFEXGL-UHFFFAOYSA-N 479.967 3.386 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6134612 YYKRUTMJDYECSG-SFHVURJKSA-N 473.530 3.107 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161946 FHFCVAOWUBVVKC-INIZCTEOSA-N 484.969 3.197 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1cccc(F)c1 6632185 HRAUFUKMCPLYQG-LJQANCHMSA-N 498.559 3.223 0 40 JGAB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)n2CCOC 8671919 HKRKLJOJSTYUJZ-KRWDZBQOSA-N 494.392 3.482 0 40 JGAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8751503 NHFSNLXERJYMCP-UHFFFAOYSA-N 483.638 3.236 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2C2CCCCC2)cc1 8898933 RIYJGZYXJKSSTM-UHFFFAOYSA-N 496.593 3.201 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9281186 LNSUEADXPLEZIO-UHFFFAOYSA-N 469.904 3.288 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C[C@@H](C)O1 9367617 ZJTNMEFHDFXSRO-UCFNHTCKSA-N 480.011 3.432 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cnn1-c1ccccc1 9516445 HTUXLSSLKQCODF-UHFFFAOYSA-N 478.496 3.346 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cc1C 9588147 LGCFOOLXWJDNHW-UHFFFAOYSA-N 456.520 3.479 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)S(C)(=O)=O 9671351 GVVSZMVJCBLWAI-UHFFFAOYSA-N 465.988 3.464 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCCc1ccc2c(c1)OCCO2 9672351 HAJXYUDQFUJDFT-UHFFFAOYSA-N 470.522 3.299 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)c1 9678021 MOMLYALIZLDKSH-UHFFFAOYSA-N 466.542 3.474 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2cccc3ccccc23)n(C)c1=O 9707484 DWLHNMREZABJBR-UHFFFAOYSA-N 450.502 3.011 0 40 JGAB CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 9713352 FHKDBSDQNORWJB-INIZCTEOSA-N 471.517 3.354 0 40 JGAB O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9717071 MOFCZQXHLNLOLU-JXMROGBWSA-N 473.570 3.489 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4)cc3)C2=O)cc1 9727966 AGHFOWXTZQVEOD-VWLOTQADSA-N 450.539 3.177 0 40 JGAB Nc1nc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)nc(Nc2ccc(F)cc2)n1 9739273 AZIFPMLOPUOIFL-UHFFFAOYSA-N 493.572 3.105 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1 9970845 IINOVEMQHGSTGP-UHFFFAOYSA-N 498.561 3.001 0 40 JGAB COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2)c1 9973974 AVWVPZSBEOGDPS-VXKWHMMOSA-N 493.468 3.178 0 40 JGAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cccc(Br)c2)cc1 10232148 BOVLKFHIDZIYTN-SFHVURJKSA-N 484.310 3.159 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1OCc1ccccc1 10662806 HWCJMCJHEADSSX-UHFFFAOYSA-N 485.562 3.026 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cccc(Br)c1 11067771 KMRGMQZHMKNYTO-CQSZACIVSA-N 459.344 3.083 0 40 JGAB O=C(Cc1cccc2ccccc12)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665859 LACYHMYUGMMMNM-UHFFFAOYSA-N 467.508 3.394 0 40 JGAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1 12477157 AXYUTPMSCWFAPM-HXUWFJFHSA-N 495.605 3.444 0 40 JGAB O=C(CSc1ccccc1C(=O)N1CCN(Cc2ccncc2)CC1)NCc1ccco1 12533506 RYFXXTKESHRTJL-UHFFFAOYSA-N 450.564 3.041 0 40 JGAB Nc1c(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c(=O)[nH]c(=O)n1C1CC1 12535056 OOKYIYBRGLYFMR-UHFFFAOYSA-N 461.547 3.021 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)cc1 12591132 URRQYUQSLYQSGA-IBGZPJMESA-N 456.959 3.475 0 40 JGAB CCOc1ccccc1-n1nnnc1SCC(=O)NCc1c(C)nn(-c2ccccc2)c1C 12767092 OZKGZMCPWBKLAU-UHFFFAOYSA-N 463.567 3.272 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)N(C)C 12767470 AURXFFLWMUYGNH-TZIWHRDSSA-N 468.019 3.071 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CN(CC(=O)Nc3ccc(C)c(C)c3)CCS2)cc1C 13150206 ZRONDHBATUOSJG-JOCHJYFZSA-N 469.607 3.458 0 40 JGAB COCCn1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496424 NRLVOMIXICSYLX-HXUWFJFHSA-N 470.002 3.494 0 40 JGAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 13565170 CJQUYUMKZXOJCG-SFHVURJKSA-N 486.619 3.447 0 40 JGAB CCOC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1 13689671 NLXRHXDDYXFDDP-QGZVFWFLSA-N 499.541 3.409 0 40 JGAB biogenic COCCNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2OC)c1 14111715 HQCSEOZUBBHTHR-UHFFFAOYSA-N 454.548 3.467 0 40 JGAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccccc2n1 14125090 HMFVMOFZQXTBQC-UHFFFAOYSA-N 474.380 3.452 0 40 JGAB Cn1c(Cc2cccs2)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 14128846 YXFMXIYAYHSXIY-UHFFFAOYSA-N 462.622 3.227 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(OC(F)F)cc1 14673153 LHKNSBWWFJCQBT-UHFFFAOYSA-N 481.477 3.009 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCn1cnc2sc(C)c(C)c2c1=O 14857108 DSPSBJILYSITOA-UHFFFAOYSA-N 460.987 3.283 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 15133197 IOJAZGWGQNLXCE-JKSUJKDBSA-N 450.532 3.121 0 40 JGAB COc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16227982 JUGKJUPLHKOEIC-UHFFFAOYSA-N 456.261 3.125 0 40 JGAB O=c1c2ccccc2cnn1CN(CCOc1ccc(F)cc1)Cn1ncc2ccccc2c1=O 16545114 NZMQZGAQMWDZSA-UHFFFAOYSA-N 471.492 3.242 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 18422053 GJTPFIGCBUCDCO-QHCPKHFHSA-N 485.496 3.034 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 19372230 INGLNWSIGVWBAE-UHFFFAOYSA-N 493.585 3.217 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 19502053 PUFMKGQDADJRKF-YGWSKSRPSA-N 482.508 3.149 0 40 JGAB COc1ccc(-n2c(NCCN3CCOCC3)nc3sc4c(c3c2=O)CCCCC4)cc1 20533293 WRYQDDMHARUPQD-UHFFFAOYSA-N 454.596 3.469 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)NC[C@@H](c3cccs3)N3CCOCC3)[nH]c(=O)c2c1C 22465131 NUDKZYPPZSAFQD-CVEARBPZSA-N 492.692 3.474 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1 22740816 ZANQBNPIQWRIIK-HHHXNRCGSA-N 483.568 3.434 0 40 JGAB COc1ccc(Nc2nc(CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cs2)cc1 22802089 BJTUBUYLQFGJTJ-UHFFFAOYSA-N 468.608 3.283 0 40 JGAB COc1cc(N2C[C@@H](C(=O)Nc3nc(-c4cccnc4)cs3)CC2=O)cc(OC)c1OC 23082867 KHUYELJGDRZIJZ-AWEZNQCLSA-N 454.508 3.223 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 23475253 DCUQFNIHMWFKTN-UHFFFAOYSA-N 472.453 3.065 0 40 JGAB CN1C(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)C4CCCCC4)c3)cc2C1=O 24020727 DOJBFAOZMDNSKP-UHFFFAOYSA-N 455.536 3.118 0 40 JGAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(c2ncc(Br)cn2)CC1 32074261 NENKVZBRGZFZBS-INIZCTEOSA-N 450.724 3.322 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 33936723 MVESHVYWCBJZLI-RDGATRHJSA-N 470.577 3.458 0 40 JGAB O=C(CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1)N1CCCCCC1 35307919 OTMLIQLCASUYNH-UHFFFAOYSA-N 472.593 3.095 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 36086239 XOPFEYUQSXNTQV-IAGOWNOFSA-N 465.645 3.146 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)CC2=O)c(OC)c1 36360700 IXAUETGCSWFPFQ-MRXNPFEDSA-N 458.942 3.220 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cn(-c3ccccc3Br)nn2)c1 40073401 RZXLIFRVJUVLHN-UHFFFAOYSA-N 478.372 3.313 0 40 JGAB CCOc1ccccc1N1CCN(Cn2c(=S)oc3ccc(S(=O)(=O)N(C)C)cc32)CC1 40161119 HXRYQODGYKQOJQ-UHFFFAOYSA-N 476.624 3.392 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1 44974482 VDYFIOBKMFTUQN-UHFFFAOYSA-N 469.563 3.086 0 40 JGAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccnc3)CC[C@H]1CC(=O)O)=NCC2 49590404 HVIQVFDGEHIUSJ-LPHOPBHVSA-N 451.523 3.087 0 40 JGAB biogenic,in-vitro COc1ccc(OC)c([C@@H](c2nnnn2CCc2ccccc2)N2CCC(C(=N)O)CC2)c1 57671886 ZTZNTNYZPYCSAY-QFIPXVFZSA-N 450.543 3.270 0 40 JGAB CC(C)N(C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)C1)C(=O)OC(C)(C)C 58132198 IRVFMSLGHXDRFM-INIZCTEOSA-N 467.588 3.064 0 40 JGAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)n2C 100821003 VBPZTOMWHSEIOU-XGBCSFPLSA-N 487.603 3.331 0 40 JGAB N=C(N)c1ccc(C(c2ccc(C(=N)N)cc2)(c2ccc(C(=N)N)cc2)c2ccc(C(=N)N)cc2)cc1 197973971 NLSLPEGVJHFGAM-UHFFFAOYSA-N 488.599 3.206 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222458811 VMGWUYNLNHMEJI-LJQANCHMSA-N 459.612 3.048 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1 224043971 DVHKZPVTONDRIL-HNNXBMFYSA-N 496.345 3.232 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224860941 CBAWJELPARVMKO-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224863749 PFQHRENOGRCPLH-SFHVURJKSA-N 477.602 3.098 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)ccc21 225046025 PVKYRIVTWSVLGW-NRFANRHFSA-N 495.582 3.336 0 40 JGAB CN(Cc1nc(-c2ccccc2)no1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225355862 SXAJJFYECQXKRU-UHFFFAOYSA-N 464.494 3.220 0 40 JGAB COC(=O)CS(=O)(=O)Nc1ccc([C@@H]2CC(=O)c3cc(OC)c(OC)cc3-n3cccc32)cc1 225383103 VUCOWIMTSQFMSB-KRWDZBQOSA-N 484.530 3.128 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1CN1CCOCC1)S(C)(=O)=O 225869747 ZSHLOCMWAGCZAN-UHFFFAOYSA-N 494.057 3.343 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)c1 225929738 BCHAMJKKIRRDQZ-UHFFFAOYSA-N 458.321 3.167 0 40 JGAB CC(=O)NCC(=O)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 257271283 MXRJITXMUOXRRI-HOIWYFOJSA-N 450.579 3.258 0 40 JGAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCCN4CCOCC4)cc3)[C@H]1CCCC(=O)N2 257318982 VQERHCCEYXTSMV-AZIXZEHSSA-N 491.632 3.282 0 40 JGAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CC1 257325582 WTPSNPBRTXDGNP-JOCHJYFZSA-N 464.585 3.446 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc2nc(O)[nH]c2c1 408545069 OPKLPRFMGYJEHY-UHFFFAOYSA-N 499.984 3.066 0 40 JGAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 408597387 YWYJPBVYOBXPHB-UHFFFAOYSA-N 470.503 3.300 0 40 JGAB Cc1cccc(CN(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408625185 XFULDKOBDIWCPF-UHFFFAOYSA-N 460.987 3.242 0 40 JGAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408660633 UWCDJSYLIZCDBI-HXUWFJFHSA-N 487.512 3.463 0 40 JGAB CCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)S(C)(=O)=O 409128550 PLMQXNNFSRVAQH-UHFFFAOYSA-N 450.582 3.381 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Br)c1O 409354699 BIADRQSGBLSEPR-OQLLNIDSSA-N 469.357 3.458 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c1OCC(=O)O 409358532 LONPBWLZUYUJJU-VCHYOVAHSA-N 470.503 3.450 0 40 JGAB COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2oc(C)cc(=O)c2O)ccc1O 524730662 RTLYMVAFIFMXOC-IBGZPJMESA-N 478.501 3.436 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccc2)cc1C 575423822 RHOMWTJPGFSDTG-FTJBHMTQSA-N 498.670 3.450 0 40 JGAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(C2CCN(S(C)(=O)=O)CC2)CC1 585282031 WIIUDPVOOIFHEX-UHFFFAOYSA-N 451.416 3.277 0 40 JGAB O=C(NCC1(c2ccccc2)CC(O)(C(F)(F)F)C1)N[C@@H]1CCN(C2CCCCC2)C1=O 1565107421 CXRAJBYTGHCVCV-OSFYOIPJSA-N 453.505 3.244 0 40 JGAB COc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](O)[C@H]2c2cnc(C3CC3)[nH]2)c1 2332241964 XAXCICJFDDPPTM-XWVZOOPGSA-N 489.576 3.267 0 40 JGAB NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2350378 MLJIRLRVKIXZGD-UHFFFAOYSA-N 489.966 3.475 0 40 JGAB CC[C@@]1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN(C)C)ncnc4c23)CO1 2371588 VKOVTRRGQJASBF-QHCPKHFHSA-N 456.616 3.291 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 3087905 WJRSVCLVBUQFEG-UHFFFAOYSA-N 478.548 3.314 0 40 JGAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3437980 PLPRMRGMIUFLPC-UHFFFAOYSA-N 458.536 3.249 0 40 JGAB Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1 8755568 NRKJLZQBQXRPBA-UHFFFAOYSA-N 456.564 3.106 0 40 JGAB CCOc1c(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)cc1OC 8778567 ZVZLXWCDORYVGC-UHFFFAOYSA-N 485.338 3.308 0 40 JGAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8895930 HGOYVUWLLJUQPE-UHFFFAOYSA-N 491.664 3.373 0 40 JGAB Cc1ccccc1OCc1n[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 8937626 QQQHDYOHHUNICM-UHFFFAOYSA-N 487.607 3.207 0 40 JGAB O=C1COc2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccc(Cl)cc5)cs4)CC3)cc2N1 9045993 IUPIMUKVQLZMOQ-UHFFFAOYSA-N 490.994 3.305 0 40 JGAB O=C1C[C@@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1cccc(Cl)c1 9056194 PNFNQBIMRLNTGN-MRXNPFEDSA-N 462.940 3.341 0 40 JGAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 9328695 QQHACRYZAMJAQF-UHFFFAOYSA-N 466.567 3.226 0 40 JGAB O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9335711 JOEYDOXEJNUBRS-UHFFFAOYSA-N 461.559 3.479 0 40 JGAB COc1cc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc(OC)c1OC 9366577 FWZBHLAUPSMCQI-UHFFFAOYSA-N 486.575 3.498 0 40 JGAB O=C(OCCCn1c(=O)[nH]c2ccccc21)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 9690682 QGQDDPIUQJFRQW-OMQIJLIKSA-N 451.567 3.470 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)cc1 9691891 SVYFQZRMRRFPOX-UNMCSNQZSA-N 493.589 3.229 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1 9715366 NTWSFTHSIDVQFN-UHFFFAOYSA-N 488.971 3.022 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc2c(c1)OCCCO2 9816446 SDOHTZFOMVUNPK-UHFFFAOYSA-N 457.486 3.282 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OC)c2OC)c1 9905551 GKNNDZJCGYDPLP-FQEVSTJZSA-N 451.483 3.240 0 40 JGAB O=C(CNC(=O)c1ccc(Br)o1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 9951308 FECZBCZHNFKPJP-UHFFFAOYSA-N 450.270 3.263 0 40 JGAB O=C1C[C@@H](c2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)cc2)CN1 12374727 NNQQUZBXAOIDLS-GOSISDBHSA-N 486.594 3.064 0 40 JGAB C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C12CC3CC(CC(C3)C1)C2 12539696 JPFIWMCXGUVIDM-GDTDWSPBSA-N 482.577 3.075 0 40 JGAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)nc2ccccc21 12578354 JETLPDSIMIBRFR-UHFFFAOYSA-N 472.636 3.298 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccs1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1 12640792 RLUYHYSLBIBQLY-RBBKRZOGSA-N 487.597 3.311 0 40 JGAB COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1 12661702 LJYTZYVQAJIIFV-OAQYLSRUSA-N 465.506 3.335 0 40 JGAB biogenic COc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701321 MBGGVMSETUTUCL-GOSISDBHSA-N 492.580 3.146 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 12703524 QJXUQTNPYSTTFZ-IBGZPJMESA-N 467.551 3.173 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 12871496 OGWYOKGEQOJENQ-QHCPKHFHSA-N 451.504 3.484 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2ccc(Cl)cc12 12903091 KYDWFCDDGBDFIM-UHFFFAOYSA-N 486.903 3.102 0 40 JGAB O=C(N[C@@H]1CCSc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12909556 WFYKBGWEPCBKBX-QGZVFWFLSA-N 452.985 3.328 0 40 JGAB COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1 13027647 OAYZNNQIFVFWTP-VWLOTQADSA-N 482.581 3.171 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1 13073167 DVYRQHLSHPQUKL-UHFFFAOYSA-N 460.552 3.480 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 13501801 ADZYJTGWQKFMMX-LJQANCHMSA-N 464.563 3.132 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1 13843085 OPEFHEBAVXGIRD-UHFFFAOYSA-N 451.932 3.100 0 40 JGAB C[n+]1cn(CCCCCCn2cc([C@H](O)c3ccccc3)[n+](C)c2)cc1[C@@H](O)c1ccccc1 16034884 AQXXFQBXCUDWBS-HNRBIFIRSA-N 460.622 3.363 0 40 JGAB COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1OC 16047817 OYHHRBKTWBPNMX-UHFFFAOYSA-N 489.531 3.369 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16216308 VZWCMAVQTDWWJS-UHFFFAOYSA-N 456.261 3.125 0 40 JGAB Cc1c(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c(=O)n(-c2ccccc2)n1C 19869029 BHIGWXUOYHQWMO-UHFFFAOYSA-N 492.532 3.438 0 40 JGAB O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1 20830497 WXMQPYRUCMOWEU-VQHVLOKHSA-N 490.585 3.411 0 40 JGAB C[C@@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C[C@@H](C)O1 22433599 ZNBMXTGOGLXUEG-WOJBJXKFSA-N 487.666 3.245 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)cc1OC 22540131 FGGMMLSEHBRAEW-RDJZCZTQSA-N 450.532 3.121 0 40 JGAB O[C@H](CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22851029 JOMBZLFCXNSKEQ-NRFANRHFSA-N 496.587 3.491 0 40 JGAB in-man CN(c1ccc(OCC(=O)N2CCN(Cc3cccs3)CC2)cc1)S(=O)(=O)c1cccs1 23736210 DUTCCJOFKNTXKM-UHFFFAOYSA-N 491.660 3.358 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)NCC(=O)Nc1ccc(F)c(F)c1 24771720 JBGCUGCJJNISEO-UHFFFAOYSA-N 480.320 3.085 0 40 JGAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 30861382 LQACDHCUGMRANO-QFIPXVFZSA-N 476.595 3.242 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 31687611 NJCPMALSNSXSLJ-UHFFFAOYSA-N 487.512 3.073 0 40 JGAB CCN([C@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 40158384 FIRMWNQRJIELSW-UNMCSNQZSA-N 491.679 3.317 0 40 JGAB CCn1c(CNC(=O)C2(c3ccccc3)CCN(S(=O)(=O)CC)CC2)nc2ccccc21 49574877 SLEAMOUIDVEUEF-UHFFFAOYSA-N 454.596 3.056 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 57429074 JUCGQQGWVVLHHM-UHFFFAOYSA-N 455.442 3.333 0 40 JGAB CCOc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57503902 QKAJQTKCRMYPAI-UHFFFAOYSA-N 456.462 3.250 0 40 JGAB COc1cc2c(cc1-c1nnc(SCC(=O)c3ccc4c(c3)OCCO4)n1C)OCCCO2 64986918 AVRWJFVQMWMXEF-UHFFFAOYSA-N 469.519 3.398 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1 95947095 MVPXWAGFWPSETJ-ZWKOTPCHSA-N 466.607 3.466 0 40 JGAB COC(=O)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077343 DDMTUPXFNJMGRU-GCWMNCCDSA-N 471.509 3.043 0 40 JGAB COc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 208695010 KPKPQLRTYCYMGU-JOCHJYFZSA-N 458.470 3.084 0 40 JGAB COc1cccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)c1 223486888 SMUNHTODWKNICD-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223803747 KBRASUIMMCCYLF-IBGZPJMESA-N 489.613 3.376 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223860916 XKOMINLSYHWHAS-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223861472 NDAYPOMWPZESKC-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225001754 XZKVWWVJUCOBIA-GOSISDBHSA-N 465.550 3.015 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225143578 XFBHRSUANAIXSG-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(-n4ccnc4C)cc3)C2)cc1 225521346 FULKQJIIWQETSB-OAQYLSRUSA-N 452.580 3.206 0 40 JGAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2O1 225592312 IAQFCQSLDQNDNN-SFHVURJKSA-N 460.552 3.380 0 40 JGAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242463766 DKLCGCTWOJINTF-NNMXDRDESA-N 480.970 3.231 0 40 JGAB CCc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260860655 PLLITFNGUHMKML-HXUWFJFHSA-N 473.639 3.001 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260905780 PGPYGDXOSLSIEM-LJQANCHMSA-N 491.629 3.344 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)OC)CC2)cc1C 408557167 LSWHNDKMILVTFA-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)cc3)C2)cc1C 408558093 ILVQLKPPJNFEKR-FQEVSTJZSA-N 460.596 3.162 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408589954 GLYIWLIKWKWNNZ-CQSZACIVSA-N 475.920 3.374 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)sc2c1CCC2 408616121 WDAWWJBMTNMHFE-UHFFFAOYSA-N 456.973 3.390 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2c(F)cccc2Cl)cc1 408624408 UFYUMDBEGYDQOH-UHFFFAOYSA-N 478.977 3.381 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1 408651449 AYYHLNBYEDXBBU-TXFWVUOCSA-N 466.493 3.061 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)c1 408659561 KBPLYFRRIFICGN-JCACHFIESA-N 490.512 3.201 0 40 JGAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 408661709 HDESVNPTGOIFPD-UHFFFAOYSA-N 477.311 3.445 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br 408670851 XHZAUAPGFIGOGM-UVPINQTDSA-N 489.366 3.071 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 408671355 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3.428 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 1779631 GNDNFQHNIMMADH-UHFFFAOYSA-N 492.579 3.067 0 40 JGAB COc1ccc(/C=C/C(=O)[C@@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1OC 3187754 VBTTXPJGFUZJDD-CSNYQSHPSA-N 459.506 3.011 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)sc2c1CCCC2 3325212 IUQWTJUFOFCVMC-ZDUSSCGKSA-N 483.546 3.153 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2cccs2)c1 3431565 LHJJQRVDABPFHI-MRXNPFEDSA-N 470.572 3.361 0 40 JGAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccc(F)cc3)nc1[C@H]2CC(=O)O 4222423 DMXGUMDZHNSWJP-CUBWWMDSSA-N 462.543 3.425 0 40 JGAB biogenic,in-vitro N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCNC(=O)[C@H](N)Cc1ccccc1 4963447 GPSWIPSPPHPSMY-CLJLJLNGSA-N 466.670 3.480 0 40 JGAB Cc1cc(C)c(N2C(=O)c3ccc(C(=O)NN4C(=O)c5ccccc5C4=O)cc3C2=O)c(C)c1 8408035 DALBWUOXAZCBCG-UHFFFAOYSA-N 453.454 3.353 0 40 JGAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(Br)c2)c1 8745099 ORPQXJKPNZNLNK-UHFFFAOYSA-N 469.357 3.274 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)cc1 8891841 NAFNAPIFVCZTAT-XMMPIXPASA-N 454.502 3.104 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)cc2)cc1 9054201 METPUXROJATFNP-MRXNPFEDSA-N 495.557 3.343 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccc(OC)cc2)cc1 9075795 ONJCHTUNLNIUNT-NRFANRHFSA-N 483.590 3.261 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2c3ccccc3CC[C@H]2C)c(=O)[nH]c1=O 9220531 UBWSXAFYQHSCOT-LJQANCHMSA-N 475.593 3.293 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)C[C@H](C)O1 9404615 PXFNOTNOSHCJAS-GJZGRUSLSA-N 491.635 3.166 0 40 JGAB O=C(NCCCn1ccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 9410900 YWYSDEFRXHIOIR-KSSFIOAISA-N 462.432 3.289 0 40 JGAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N3CCN(C(=O)OCC)CC3)c2c1C 9463565 DHVRGXLNVDFGRL-UHFFFAOYSA-N 475.615 3.441 0 40 JGAB CCn1c(SCc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9466993 RKNNBMBFEOBPTF-UHFFFAOYSA-N 461.565 3.098 0 40 JGAB CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1ccc2c(c1)OCO2 9513126 MHLBNLKKNWKNBB-UHFFFAOYSA-N 467.547 3.311 0 40 JGAB COc1ccc(-c2nc(CC(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)cs2)cc1 9533701 SYPVDKIDEWLFHG-JOCHJYFZSA-N 479.558 3.014 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1 9599459 ZRCTUHPRXNXPRR-KRWDZBQOSA-N 468.044 3.459 0 40 JGAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccc(F)cc1 9666754 IWAINPUOPWADBA-GOSISDBHSA-N 490.626 3.373 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1Cl 9675025 XVWXDFBLYIEEMR-UXHICEINSA-N 455.902 3.404 0 40 JGAB CCn1c(CSc2nnc(C3CC3)n2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9711811 UGAUFRHGUPAELE-UHFFFAOYSA-N 488.639 3.173 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1 9744762 BNBNPXJJXQPTQH-NRFANRHFSA-N 457.596 3.300 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2)c(C)c1 9746179 DHQMHOTWTYFRMU-OAQYLSRUSA-N 457.596 3.300 0 40 JGAB CCn1nnc2cc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)ccc21 9779882 MJIUXYQDDONRSN-UHFFFAOYSA-N 479.518 3.276 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 9799060 RHYBZGKTTIDKGV-MHECFPHRSA-N 494.573 3.355 0 40 JGAB O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 10119320 FRONZUBGLNBNSP-UHFFFAOYSA-N 485.425 3.375 0 40 JGAB O=C(CSc1nc(=O)n(Cc2cccs2)c2c1CCC2)Nc1ccc2c(c1)OCCO2 10186723 IKNOLKJVKSXGSW-UHFFFAOYSA-N 455.561 3.344 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1cccs1 10680218 KFIRRDWOIBUUDE-UHFFFAOYSA-N 455.410 3.187 0 40 JGAB CC1(C)CC(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)CC(C)(C)N1 11422669 AAHXQNALZPYURA-UHFFFAOYSA-N 459.568 3.255 0 40 JGAB Cc1ccc(CNC(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)cc1 11666264 FRFAWYQZCKWGCC-UHFFFAOYSA-N 481.603 3.043 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 12897422 PXXMWKVEUSZVDM-UHFFFAOYSA-N 483.450 3.459 0 40 JGAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12914604 SKVYOHVNSHQVBU-DNBYOKIBSA-N 499.599 3.485 0 40 JGAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2cnn(C(C)C)c2n1 12943424 DARMLUAIEMEPEX-UHFFFAOYSA-N 468.004 3.182 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)NCc3ccc(NC(=O)C4CC4)cc3)CC2=O)cc1Cl 13008783 LRIIKECDALZBGO-INIZCTEOSA-N 471.941 3.375 0 40 JGAB O=C(Cn1cnc2ccccc2c1=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F 13101063 DNNJAZZOXQRMLK-UHFFFAOYSA-N 454.332 3.025 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 13101637 ZSNBBWWMSNABCT-UHFFFAOYSA-N 486.619 3.068 0 40 JGAB COc1ccc([C@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1OC 13370757 YNKGDJWIHICHTQ-AJGMTHFWSA-N 464.555 3.427 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](C(C)C)N(CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 13500552 OYTZOEOPXWLEPH-RUZDIDTESA-N 490.608 3.462 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(CCC(C)C)C(=O)Cn1nnc2ccccc21 13508935 UEOHLNBQZZIBEQ-XMMPIXPASA-N 451.571 3.118 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)c1 14245079 JLIQIIXGKRALDW-CPJLOUKISA-N 478.574 3.478 0 40 JGAB COc1ccc(OCCNC(=O)C2CCC(C(=O)NCCOc3ccc(OC)cc3)CC2)cc1 14254620 BQAQMRUVZFJYEK-UHFFFAOYSA-N 470.566 3.200 0 40 JGAB O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 14369136 MNLHXKRPWAJZMZ-UHFFFAOYSA-N 482.631 3.209 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 15198794 CDJMUYPJKKIIRU-KRWDZBQOSA-N 464.609 3.064 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 15436889 XEXYPXAPUXWRJK-JOCHJYFZSA-N 493.651 3.111 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCC2 15822828 FCZANDKPMTXDKZ-UHFFFAOYSA-N 461.609 3.413 0 40 JGAB O=S(=O)(/C=C/c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 15987583 OHMIEWRISHAFBW-NTCAYCPXSA-N 494.552 3.294 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OC 20019942 GGEIOWMINCRCFX-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)ccc1Cl 20105848 SJYBLQNRRHKIGL-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1F 20416212 JXMYOPATAWRBRP-UHFFFAOYSA-N 499.540 3.412 0 40 JGAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 20457994 SNSVZCWTDPKTTG-UHFFFAOYSA-N 461.540 3.184 0 40 JGAB CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 22044385 CIEMWDZQEXKOMP-LBPRGKRZSA-N 473.334 3.045 0 40 JGAB COc1cc(Br)c(OC)c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1 22415351 CVKOIMMLLXWCCJ-UHFFFAOYSA-N 485.356 3.209 0 40 JGAB CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1 22998479 HVWRKRUVDZCBMT-UHFFFAOYSA-N 489.619 3.078 0 40 JGAB CN(Cc1ccccc1F)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 23080658 AOTKBIUVQLKLCS-UHFFFAOYSA-N 454.483 3.068 0 40 JGAB Cc1c(C(=O)OCC(=O)N[C@H](c2ccccc2)c2nccn2C)cnn1-c1ccc(C(F)(F)F)cn1 23570418 WTDKDPFCPGUSGF-OAQYLSRUSA-N 498.465 3.391 0 40 JGAB CCOC(=O)Cc1nnc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1Cc1ccco1 23873006 AFSAOGGFNYSFMR-UHFFFAOYSA-N 485.591 3.266 0 40 JGAB CCCCN(C(=O)c1cnn(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24706419 SBDVABBJUNWTCD-UHFFFAOYSA-N 472.549 3.108 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1ccccc1C(F)(F)F 24782640 YARBWEGUVOKIIG-CQSZACIVSA-N 476.407 3.276 0 40 JGAB COC(=O)CNC(=O)c1nn(-c2ccc(F)c(Cl)c2)c2c1Cc1cc(OC)c(OC)cc1-2 32101130 CTBBRRUFLGHFKR-UHFFFAOYSA-N 459.861 3.156 0 40 JGAB Cc1ccc(C(=O)NCCNC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1F 32803070 BPSFQUUIAKHJPW-UHFFFAOYSA-N 487.885 3.463 0 40 JGAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32895984 SBBYULFICQFUTB-LJQANCHMSA-N 491.057 3.440 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1ccc(=O)[nH]c1 32985986 RZSMDHGQUWNUET-UHFFFAOYSA-N 473.473 3.133 0 40 JGAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(Cl)cc1Cl 33747731 ZPOTYTNLFZPGFO-IBGZPJMESA-N 459.333 3.297 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)cc1 35425134 PAOMKHXYYQPZEF-UHFFFAOYSA-N 468.473 3.434 0 40 JGAB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCC(=O)N1CCC[C@H]1c1cccs1 39983734 GKIBNOVHOABGRV-UQBPGWFLSA-N 481.574 3.342 0 40 JGAB COc1ccc(Cc2nnc(NC(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)s2)cc1 44903317 PJKFSJKZMQROTL-QGZVFWFLSA-N 451.508 3.256 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 95483138 CHWFOSHERHAMDI-HVETUWLQSA-N 460.486 3.109 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCC1 100432226 LTICWNYPCZIWQP-BXRWEIMJSA-N 497.611 3.230 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 113481918 DTFTUKYPNVNCJV-NVXWUHKLSA-N 471.604 3.101 0 40 JGAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1 135652453 DVBOIDLTRVIXST-IMSXRSKXSA-N 486.572 3.236 0 40 JGAB Cn1cc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@H]3C(=O)NC(=O)[C@H]32)c2ccccc21 136542658 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CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)cc1 408671602 ZGQNBGUCYDDZPM-ZHIIOGTKSA-N 487.512 3.142 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409024290 PNXSOCQBHYDLAG-UHFFFAOYSA-N 496.988 3.472 0 40 JGAB CCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCCOc1ccccc1OC 409193505 DXNHENYYUGLDRP-UHFFFAOYSA-N 458.580 3.425 0 40 JGAB CCOC(=O)c1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1 409304217 JIGVCTSDUJTMCX-SZPZYZBQSA-N 487.464 3.188 0 40 JGAB CC(C)c1snnc1C(=O)NC1CC2(CCN(Cc3ccnc(N4CCOCC4)c3)CC2)C1 585102967 KFIXUEJJZUQEKQ-UHFFFAOYSA-N 470.643 3.068 0 40 JGAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)cc1 585273389 NHNSAGNAXFPPQJ-HHHXNRCGSA-N 481.593 3.112 0 40 JGAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)COc2ccc3c(c2)OCCO3)Cc2ccc(F)cc21 643558889 VZTPWZQTYPZBON-UHFFFAOYSA-N 499.583 3.472 0 40 JGAB Cc1cc(C)n(CC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n1 643561358 HBVKDNULUMTEIS-AREMUKBSSA-N 452.599 3.373 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2 1035721 MWFIPTRQWFICCC-UHFFFAOYSA-N 457.552 3.441 0 40 JGAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1 3192341 OXBGMKVDHWXDQN-SANMLTNESA-N 475.614 3.459 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 3481381 ZQEGLWBTTSCMQL-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@H]1c1ccc(Br)cc1 4177329 DAZUGCLDGIPVCF-OOSNJVJTSA-N 455.345 3.392 0 40 JGAB CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C)cc1 8590716 RMHJEMFZQFISLW-GOSISDBHSA-N 461.444 3.478 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 8833792 IHNFRJIPKXHTMR-YMFQVDJJSA-N 468.962 3.460 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)cc1 8893447 ADJNCGBIUJPJMR-GOSISDBHSA-N 473.576 3.053 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)[nH]n3)n2N)cc1 9488239 BQKMJGFTVZJUCO-UHFFFAOYSA-N 453.503 3.318 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9514102 UASUMXJZQJOZKI-UHFFFAOYSA-N 450.520 3.216 0 40 JGAB CCCN(C(=O)Cc1csc(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9515584 NOPNTFZPSUATMU-UHFFFAOYSA-N 475.574 3.276 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC(c3ccccc3)c3ccccc3)c2)CC1 9594660 VELCHXCEPHUGDT-UHFFFAOYSA-N 491.613 3.101 0 40 JGAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OCC 9632254 BEHMJFQVGOMIOU-UHFFFAOYSA-N 452.960 3.284 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)COC(=O)C1=COCCO1 9640426 ZWGDNYPMXZDUSV-UHFFFAOYSA-N 460.870 3.279 0 40 JGAB CC(C)c1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c2cnn(C(C)C)c2n1 9729213 IWTXSCSTRRGLHZ-UHFFFAOYSA-N 461.613 3.344 0 40 JGAB CCn1c(COC(=O)c2cc(Cl)c(OC)c(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 9981319 DFGXQOTZYGWLHN-UHFFFAOYSA-N 481.958 3.334 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)CC1 11091183 XHWKTLVSOREUNC-UHFFFAOYSA-N 484.958 3.250 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SC/C=C/c3ccccc3)o2)cc1 12140439 CBWUUJLEJQXQOO-RMKNXTFCSA-N 458.565 3.055 0 40 JGAB CCn1c(SCC(=O)N2CCc3ccccc32)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21 12413738 LKQKSSMKGGUTNG-UHFFFAOYSA-N 464.547 3.157 0 40 JGAB CCCCN(C(=O)c1ccc(OC)c(OCc2ccncc2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12527401 RIMBCHBGBFMAIC-UHFFFAOYSA-N 495.580 3.348 0 40 JGAB CCCCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(OCC)cc1 12552076 BKNOJCAWLVJLNK-UHFFFAOYSA-N 455.602 3.348 0 40 JGAB O=C(NC1CCCCC1)C(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NCc1ccco1)c1cccs1 12641377 QAJQVKWLCJKQOQ-CTNGQTDRSA-N 473.595 3.155 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21 12691627 RXPIAVRGJLYVKU-MJGOQNOKSA-N 479.396 3.238 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](CC(C)C)C(=O)NC3CCCC3)n2)o1 12701778 UEOUDUALOUZWSD-HXUWFJFHSA-N 468.558 3.337 0 40 JGAB Cc1nn(-c2ccc(N3CCN(C(=O)c4cccc(Br)c4)CC3)nn2)c(C)c1C 13008983 PDWBIKZTZWRNJV-UHFFFAOYSA-N 455.360 3.312 0 40 JGAB Cc1noc(C)c1S(=O)(=O)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13150483 DMBOSPDBWUFYQV-UHFFFAOYSA-N 481.534 3.142 0 40 JGAB CSc1ccc([C@@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 13638205 FBKGBPOGPHCENP-HSZRJFAPSA-N 477.638 3.024 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1)Nc1cccc(F)c1 14129208 JELNAAILOSNBQO-UHFFFAOYSA-N 472.524 3.015 0 40 JGAB CC(C)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021980 IVSKKBYSIIJDHG-UGCAPWQASA-N 451.954 3.349 0 40 JGAB COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC 16227354 WWGUXNRSZVYSDK-UHFFFAOYSA-N 460.596 3.386 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 17824111 DZIALMJGWGUREU-OJJQZRKESA-N 479.492 3.362 0 40 JGAB aggregator CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1 19856821 JZCSGNOHCIUQCX-UHFFFAOYSA-N 481.640 3.245 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1 20193943 WSCMZKQUBXKNCZ-UHFFFAOYSA-N 481.550 3.273 0 40 JGAB Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)N1CCN(C(=O)c2ccco2)CC1 23138571 ZWMOIKYHFGFFFF-UHFFFAOYSA-N 486.981 3.144 0 40 JGAB CCCN(CC1=C(C(=O)OCC)[C@@H](c2cccs2)NC(=O)N1)Cc1nnc(-c2ccco2)o1 23990003 YDXLNEDYPIOAGM-LJQANCHMSA-N 471.539 3.474 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN([C@H](CNS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1 25784763 NRIXOZZPTDYYHH-RUZDIDTESA-N 499.658 3.021 0 40 JGAB CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCOCC3)C[C@H]2C(C)C)cc1 30880981 WEVLYUQRUPHGLV-FIXSFTCYSA-N 455.599 3.478 0 40 JGAB biogenic,in-vitro COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(C)C 31811525 OAQHDLKVNYIFQD-RDJZCZTQSA-N 453.312 3.166 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCC(C(N)=O)CC3)nn1-c1cccc(Cl)c1)C2 32104275 CKLDFVUIJUQLOB-UHFFFAOYSA-N 480.952 3.452 0 40 JGAB Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1 32356987 YAKHSAFIVWCGHL-UHFFFAOYSA-N 488.569 3.154 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3csc(Br)c3)CC2)c(OC)c1OC 32423896 ROAIXHSSLMDEEN-UHFFFAOYSA-N 455.374 3.494 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 39850377 NKVUPLXRBGDCKZ-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc(F)cc1 39985572 AIZBFXRUMGIKBB-UHFFFAOYSA-N 462.284 3.080 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)Nc1ccc2[nH]c(CN3CCN(C)CC3)nc2c1 48313562 NPGGNEYRVGGUGF-UHFFFAOYSA-N 475.572 3.433 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415499 OQGDGYBERXCEAV-DEOSSOPVSA-N 470.614 3.207 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)CC2)c1C 62728412 XBLOIXRQIKVRCS-UHFFFAOYSA-N 493.995 3.208 0 40 JGAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)=O)cc3)C3=C2C(=O)OC3)cc1 67288980 AUJHIGBBRXBXOZ-NRFANRHFSA-N 451.504 3.127 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3CO)cc2)cc1 72321101 YEYIVZSEGBNPTM-SHQCIBLASA-N 460.530 3.337 0 40 JGAB biogenic,in-vitro COc1cccc(-n2cnc3c2[C@@H](c2ccc(OC)c(OCC(N)=O)c2)SCC(O)=N3)c1 95472572 UELNLFRHGIGYGL-OAQYLSRUSA-N 454.508 3.178 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1)[C@H]1C[C@H]2CC[C@H]1C2 104091279 CFUGPOKABUUUCQ-VDNWNZSNSA-N 480.590 3.138 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 104801620 NNNLVWTXTIBKMJ-IWFBPKFRSA-N 463.644 3.108 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12 106014692 IXLAGWAHWRNMAU-SUWCGCSTSA-N 454.324 3.030 0 40 JGAB COc1ccc(C(=O)OCC(=O)N2CCCC2)cc1NC(=O)c1sc2nc(C)ccc2c1N 215701304 PNIQOOCUFMYOIZ-UHFFFAOYSA-N 468.535 3.227 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223213003 WEWNKFHWGSFKBC-IBGZPJMESA-N 483.993 3.107 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223678282 GBWPIEQHSDIQBL-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1ccc(Cl)c(C(F)(F)F)c1 223689248 HNWIPSBTFJSDCA-UHFFFAOYSA-N 468.856 3.459 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)OC)c1 223708515 CIUWXHJLMKGPGB-YADHBBJMSA-N 464.547 3.195 0 40 JGAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1)S(C)(=O)=O 224459999 NLAGWRGULISCEN-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224661302 CUBFJIWZWSSWFW-OAQYLSRUSA-N 473.639 3.485 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224679878 UHVJNGQQRZIVPV-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224795311 CCRXZPCNIRRWAX-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 225033233 DCERKUSUEUFESV-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225083833 PSMWTYOEUKHRSC-WOJBJXKFSA-N 499.633 3.252 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 225606354 HBDSLPMBWMJHSJ-UHFFFAOYSA-N 473.576 3.191 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260875588 GRGRKKBAOUXXPG-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c(C)c1 408658798 RLOLEMSKLPNVFQ-HSZRJFAPSA-N 499.567 3.497 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)c1 408671593 ZGBHTNKYMNVFTL-PNDGYVOYSA-N 460.486 3.386 0 40 JGAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccsc4)c(=O)n32)cc1 408982221 JDPAWHIYUKORBU-OBXYEHHASA-N 454.573 3.257 0 40 JGAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)O)C2=O)cc1 409176936 BONURBVBXVYXKB-WOJGMQOQSA-N 470.503 3.396 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)O 409180613 YAMALHKKUMKTFZ-VXLYETTFSA-N 470.503 3.450 0 40 JGAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 409221097 KVBDHZUIXHKYBH-UHFFFAOYSA-N 482.602 3.474 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccnc(C)n3)CCO2)C1=O 643557439 VXUKMBFAQHEMIV-HHHXNRCGSA-N 480.609 3.430 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@@H](C)N)C(=O)O 2037879605 GYPMAFSEQUKNOP-CZAAIQMYSA-N 490.000 3.023 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 918344 ZIBVEWMTZFVNFF-OAQYLSRUSA-N 470.547 3.109 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2cccs2)nn1-c1ccccc1 3563606 JHEKHYYAHFTSLO-UHFFFAOYSA-N 490.541 3.335 0 40 JGAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]12)c1cnccn1 8294995 JMYMDRFDYBTAFS-ICSRJNTNSA-N 481.434 3.128 0 40 JGAB biogenic,in-vitro Cc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 8584290 IGKOFIJXBPFLGY-IBGZPJMESA-N 476.982 3.405 0 40 JGAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)c1 8677167 CPPZLKBBSRSNGK-RDGATRHJSA-N 497.592 3.216 0 40 JGAB COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC(=O)N1CCOCC1 8685045 JERNHJKJBJXLTA-UHFFFAOYSA-N 471.510 3.448 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 8710925 QHTVEQZUCULAIL-UHFFFAOYSA-N 460.600 3.250 0 40 JGAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8965762 QZEYIOSMPWDHOC-XMMPIXPASA-N 493.585 3.207 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 9021684 KXVRDVOKKFDHFH-SWLSCSKDSA-N 466.947 3.430 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1Cl)c(=O)n2Cc1ccccc1 9127884 WCEWWDGSLILDSF-UHFFFAOYSA-N 472.332 3.373 0 40 JGAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCO)cc(Br)c1O 9243475 WYIZQPFEEZMKSF-LJQANCHMSA-N 488.338 3.413 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(C)cc2)c1 9285698 PNBOSZDDTHKWTR-UHFFFAOYSA-N 459.616 3.421 0 40 JGAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9378921 LTMLPABYLLOKOW-SFHVURJKSA-N 497.646 3.158 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9463963 AAFFVXDPIPBILR-FQEVSTJZSA-N 470.522 3.467 0 40 JGAB CN(C(=O)CSc1ccccc1C(=O)OCn1nnc2ccccc2c1=O)C1CCCCC1 9561697 AWXUYZDNVWGFBD-UHFFFAOYSA-N 466.563 3.489 0 40 JGAB CCn1c(SCC(=O)NCCSc2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21 9586587 HMYRKLIZMLOUFM-UHFFFAOYSA-N 485.056 3.358 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc(C)c1C 9613037 OXNYXFCPKBVVAJ-UHFFFAOYSA-N 494.591 3.122 0 40 JGAB CCCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 9714446 JLEBVEIPVXKZPH-UHFFFAOYSA-N 479.412 3.091 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9730386 GYYFTSIRTCGTMX-UHFFFAOYSA-N 485.588 3.434 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1n[nH]c2ccccc12 9731195 QQDIVGMQDONMLH-UHFFFAOYSA-N 450.476 3.387 0 40 JGAB CC(C)c1ccc(CN(C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 9733537 SRDXRBSCVVKNOY-UHFFFAOYSA-N 451.614 3.234 0 40 JGAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)c(OC)c1 10077756 OBMYQAQJDXFWPB-UHFFFAOYSA-N 468.959 3.405 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C(=O)N1CCCCCC1 10543872 HAVCRYPKYWOYDD-UHFFFAOYSA-N 492.594 3.216 0 40 JGAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCOCC2)nc1 11117321 JBJZWAFZWSWWRD-QGZVFWFLSA-N 466.485 3.056 0 40 JGAB Cc1ccc2c(C)c(CCC(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)c(=O)oc2c1 11451962 QAMHHZHNPYXBTM-UHFFFAOYSA-N 474.604 3.373 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F 12701427 YQOKZFJYIQVYFU-HNNXBMFYSA-N 454.481 3.099 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12776821 ODAHOUKGCZTVCH-UHFFFAOYSA-N 456.923 3.296 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 13501802 ADZYJTGWQKFMMX-IBGZPJMESA-N 464.563 3.132 0 40 JGAB COc1ccc2nc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1 15882392 NUKDLOHJXBNIBQ-UHFFFAOYSA-N 459.593 3.126 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)cc1 16636104 ZYHDVXHQUDLKIF-NRFANRHFSA-N 450.322 3.128 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1F 16689724 DNBQGKUHLQFLDN-INIZCTEOSA-N 485.940 3.306 0 40 JGAB COCCn1nnnc1[C@H](c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19594155 ZNPCFXQCVKIVCF-SFHVURJKSA-N 452.506 3.311 0 40 JGAB Cc1cccc(N2CCN(C(=O)COc3ccc(Cl)cc3S(=O)(=O)N3CCCC3)CC2)c1C 19935510 CKBWUAYERWYWLL-UHFFFAOYSA-N 492.041 3.469 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(Cc3ccccc3)CC2)=N1 19944277 FEZCBWOHPICFDW-RUZDIDTESA-N 483.572 3.480 0 40 JGAB CCN(CC)CCn1c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)nc2ccccc21 20006480 KLQUWDLLHGBRPM-KRWDZBQOSA-N 469.611 3.341 0 40 JGAB Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 20614470 BULRBPXTCNMRFZ-XMMPIXPASA-N 486.572 3.342 0 40 JGAB CC(=O)c1cccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)c1 20729127 JDSVRSZHKLDDDG-UHFFFAOYSA-N 450.491 3.253 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1S(N)(=O)=O 21258139 CNLLKILCGXYQCS-UHFFFAOYSA-N 467.547 3.255 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(CN3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 22069623 KKCMWEABGNHHGN-DIPPXIFJSA-N 462.594 3.227 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[C@@H](C)Sc4ccccc43)c2)CC1 22256634 BQVNIEVKBURDDB-QGZVFWFLSA-N 473.620 3.071 0 40 JGAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 22310980 FCIMLIGZUKPPPN-UHFFFAOYSA-N 454.961 3.096 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)CC2)cc1 22846670 KMASRXMWJGZLLF-OPYAIIAOSA-N 450.601 3.022 0 40 JGAB CN(C)[C@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccsc1 23133281 ASPIQJZSMPTIIA-HXUWFJFHSA-N 487.603 3.353 0 40 JGAB O=C(OCC(=O)c1ccc[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 24629769 HSOBIEFGJBMFBD-UHFFFAOYSA-N 458.923 3.455 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2ccccc2C)CC1 24842841 XSTGOTGNYNXRGB-UHFFFAOYSA-N 472.655 3.349 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(OC)c(OC)c1 24927282 RCEOUKVGNLDFLP-OAQYLSRUSA-N 456.520 3.358 0 40 JGAB CC[C@H](c1nnc(SCC(=O)Nc2cccc(SC)c2)n1CCN1CCOCC1)N(C)C 29594917 UBIBZJZRCMFZJA-LJQANCHMSA-N 478.688 3.076 0 40 JGAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C(=O)c2cccs2)CC1 32721536 RWNPUSUAPVAENN-SKLOBRBISA-N 457.640 3.390 0 40 JGAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Br)c1OCC(=O)O 33381780 CTYXBAUKPALCFD-LFYBBSHMSA-N 479.239 3.016 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)C1 40013472 NBDSSLBDAXMTDD-XJKSGUPXSA-N 454.932 3.160 0 40 JGAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cc(OC)ccc2OC)c1 40309758 FKKPIVLWMWFFCG-QFIPXVFZSA-N 466.494 3.402 0 40 JGAB biogenic CCOc1ccc(-n2ccn3c(SCC(=O)Nc4cc(F)ccc4F)nnc3c2=O)cc1 46047854 DUTLRWHVPWTUOA-UHFFFAOYSA-N 457.462 3.288 0 40 JGAB O=C(CCNC(=O)c1ccc2ccccc2c1)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 48300454 KQSQAQUJDHRFHY-UHFFFAOYSA-N 487.556 3.380 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478456 UYYSFRGYZKQOMR-RUZDIDTESA-N 478.593 3.251 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCNC(=O)[C@H]3c3ccccc3)CC2)c1C 62591955 HHYIVRJBBIMRIP-HSZRJFAPSA-N 483.634 3.021 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2scc(-c3cccc(OC)c3)n2c1=O 64787970 RNEWSWOFVMHBSO-UHFFFAOYSA-N 495.513 3.488 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67285952 AFIKFIOTEQUQRY-QFIPXVFZSA-N 462.541 3.086 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)cc(OC)c3)c2=O)c1 67673523 KNGGHWXLOWKNSU-UHFFFAOYSA-N 495.557 3.328 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 70014118 YSQMBMNELMZUCX-DNQXCXABSA-N 483.572 3.438 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C(C)C)cc4)[C@@H]3C2=O)cc1Cl 101168900 XVWXDFBLYIEEMR-PMACEKPBSA-N 455.902 3.404 0 40 JGAB CN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2c[nH]c3ccccc23)cc1 102375780 CPURSLGYBRXLFO-RBWRSUTCSA-N 482.584 3.289 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc(NC(=O)c2ccco2)cc1C 105461851 LLKTZGRMJAIXPJ-UHFFFAOYSA-N 489.575 3.483 0 40 JGAB C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@H]3[C@H](C(=O)N[C@H](C)CCc4ccccc4)[C@H]4C=C[C@]3(O4)[C@H]12 108235094 SEYVRDQQSZQTJM-JTJCOZQVSA-N 474.557 3.218 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113938010 AFIQVNVDROCFAC-INIZCTEOSA-N 450.557 3.213 0 40 JGAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 201481483 HUHVPBKTTFVAQF-BTKWVRSESA-N 462.454 3.012 0 40 JGAB biogenic CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222592713 KHIFVDRFMIQJFZ-HBMCJLEFSA-N 474.001 3.313 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733292 LGCYBIKAQVWWSX-HXUWFJFHSA-N 485.650 3.249 0 40 JGAB COc1ccc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)N(C)C 222911714 UYTUJTJHMHLTPP-UHFFFAOYSA-N 476.986 3.379 0 40 JGAB C[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222919845 BFFRNDKKTVFHRO-AWEZNQCLSA-N 457.930 3.122 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223032196 NFTVXLIKONSDEU-NRFANRHFSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223276977 QOZLHGWXEDIAHM-KRWDZBQOSA-N 498.020 3.433 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223589298 DLLFCBUFBQVNEB-SFHVURJKSA-N 495.592 3.373 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223880362 FQSLPSZLQQGVDI-QWHCGFSZSA-N 493.434 3.429 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224253766 ILFFPFDWRFAGMO-SFHVURJKSA-N 480.030 3.296 0 40 JGAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 224362785 QYIDEWWOWHRWRX-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224830320 HCECYUKBDYFWIP-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1cccc(OC(C)C)c1)S(C)(=O)=O 224909772 BFZUDACTSLNCNY-UHFFFAOYSA-N 464.584 3.224 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)ccc21 225106202 BSJAOTMADZXACS-CYBMUJFWSA-N 451.595 3.184 0 40 JGAB CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cc(F)ccc1OC 226070106 JBPHXOQAIZNWNP-UHFFFAOYSA-N 494.976 3.275 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCCO4)[C@@H](OCc4ccccc4)C3)ccc21 257222913 DVDBLVVQZJTSLV-OZXSUGGESA-N 465.550 3.393 0 40 JGAB C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 257294073 QSHNXGPCUZWCQF-MCBQCCCBSA-N 476.017 3.144 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1 408655175 LGLAXUGKNPUCRE-HSZRJFAPSA-N 499.567 3.443 0 40 JGAB Cc1cc(C)cc(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCCC4)cc3)CC[C@@H]2O)c1 585287304 MJGLSIIYSZFFDG-SVBPBHIXSA-N 454.611 3.155 0 40 JGAB COc1cc(CN2CC(=O)NCCCCCOc3cc(C(=O)O)ccc3C2)cc2c1OCCCO2 643574628 FGTGHZWBAHDWAG-UHFFFAOYSA-N 484.549 3.236 0 40 JGAB CCOC(=O)c1c(CN2CCC(=O)CC2)n(C)c2cc(Br)c(OC(C)=O)cc12 675038107 FSVJVLPQMHDJJT-UHFFFAOYSA-N 451.317 3.208 0 40 JGAB CN(C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1 3228183 DOXZGLNUAULJMT-UHFFFAOYSA-N 482.514 3.078 0 40 JGAB Cc1cc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(C)n1Cc1ccccc1Cl 3311369 ACRAQNDMDCRJBM-UHFFFAOYSA-N 479.920 3.236 0 40 JGAB O=c1ccn([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 5618793 JJJNFNLUKYZAKI-KYPHJKQUSA-N 470.525 3.194 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 6227228 MVYDBNIYIHTHPZ-RQLGBQGVSA-N 478.570 3.124 0 40 JGAB O=C(Cc1ccccc1)Nc1nnc(Cc2nnc(NC(=O)Cc3ccccc3)s2)s1 9057049 JQSZFZYCIGYJMI-UHFFFAOYSA-N 450.549 3.343 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9252524 FFWKQBKAJMPOHR-AREMUKBSSA-N 470.533 3.004 0 40 JGAB CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2OCC)NC(=O)N[C@@H]1c1ccccc1 9284451 SVGQDHIGNIJLJE-HXUWFJFHSA-N 480.550 3.024 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC1)NCCc1ccccc1 9473158 YBBPJZVBMWBVPR-UHFFFAOYSA-N 478.618 3.250 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCn3nnc4ccccc4c3=O)[C@H]2c2cccs2)cc1 9588335 QNRAOXBDVNSOSU-GCJKJVERSA-N 460.515 3.457 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9647801 ZNELMTDTJBTNCQ-QPPBQGQZSA-N 465.506 3.323 0 40 JGAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCCC3)c1)CC2 9989611 ZTRWFMWXSXJXCJ-UHFFFAOYSA-N 488.606 3.476 0 40 JGAB CCc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758301 GNMRDIFUJRTXGB-UHFFFAOYSA-N 467.576 3.049 0 40 JGAB O=C(Nc1ccc(Br)cc1)[C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 12414573 VKLRPGPOIKXGSS-ZDUSSCGKSA-N 450.236 3.137 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 12507901 UXJWUFFDZVDWQV-QGZVFWFLSA-N 480.550 3.160 0 40 JGAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 12531281 WLXNPHCOZGQBSR-BPUTZDHNSA-N 453.461 3.044 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 12567468 CUHUAXLFOSJLKQ-JBEBIEQOSA-N 480.546 3.054 0 40 JGAB CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)[nH]c2c1 12604381 DMSXTADOWKGQAB-XNTDXEJSSA-N 486.619 3.199 0 40 JGAB Cc1nn([C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12788570 LPNUMNSBPJPCHR-QAPCUYQASA-N 456.568 3.452 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c1C 12818721 YGYDLZZTMNWLNK-CALCHBBNSA-N 457.596 3.339 0 40 JGAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12818840 QPFQUASTRRCGMJ-UHFFFAOYSA-N 470.998 3.024 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC(C)(C)C)C(C)C)[C@@H]4C2=O)c(C)c1 12880451 MXKKWDKRGDXODK-JRSBBXGCSA-N 454.567 3.072 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@H](c1ccccc1)c1cccs1 12909596 ZKJWVQDBXWAMIW-IFXJQAMLSA-N 463.606 3.106 0 40 JGAB CN(CC(=O)Nc1ccnn1Cc1cc(Br)cs1)S(=O)(=O)c1cccs1 13108587 QRYBFQOBFMCXGG-UHFFFAOYSA-N 475.415 3.076 0 40 JGAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500854 DHZFXLXWSBAOMV-HSZRJFAPSA-N 489.580 3.325 0 40 JGAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14128844 ZEBQYUJWSYKEAU-SJORKVTESA-N 469.529 3.278 0 40 JGAB CCOC(=O)c1c(NS(=O)(=O)c2c(C)cc(-n3cnnn3)cc2C)sc2c1CCCC2 14944470 UUEJJHBIGKBMGI-UHFFFAOYSA-N 461.569 3.197 0 40 JGAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)c(OC)c1 15934640 VKGBUQUUJNZZRQ-HNNXBMFYSA-N 454.932 3.067 0 40 JGAB C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 17041412 POACBMJWMFFBHV-HNNXBMFYSA-N 451.552 3.059 0 40 JGAB COc1ccc(CNC(=O)C2CCN(c3ccc(S(=O)(=O)c4ccc(C)cc4)nn3)CC2)cc1 17051141 LNLGSZHOUNVHIP-UHFFFAOYSA-N 480.590 3.159 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)cc1 18176033 IKEDGYRTKRFWCS-IBGZPJMESA-N 490.482 3.168 0 40 JGAB COc1ccc(-c2nnc(COC(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)o2)cc1 18339921 QZOXFMOGGZSLFT-UHFFFAOYSA-N 463.899 3.196 0 40 JGAB O=C(Nc1ccccc1Cl)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19350025 JLKMDUCFEZEZBO-UHFFFAOYSA-N 484.940 3.277 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 19529649 QYBQUGOQBRFCTC-IILZIBOQSA-N 456.498 3.301 0 40 JGAB O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc(Cl)cc1)Nc1ccc(F)cc1 19941199 QTUYFKNASVHMAT-XIFFEERXSA-N 493.988 3.258 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1C 21457891 XSAWMTHPVDUSMH-LRXVAGHRSA-N 464.628 3.331 0 40 JGAB CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)nc2ccccc21 24096763 XIOBJKBHKOQEBG-UHFFFAOYSA-N 452.580 3.264 0 40 JGAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)ccc1Cl 29338867 IVFGUSOKUBPPEJ-UHFFFAOYSA-N 487.921 3.263 0 40 JGAB COc1cc(C(=O)NCC(=O)Nc2ncc(Cc3ccc(C)cc3)s2)cc(OC)c1OC 29793180 MNCQQCYJVIVTTE-UHFFFAOYSA-N 455.536 3.437 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C 30656503 OCAIDIGFGOAJOY-UHFFFAOYSA-N 456.428 3.493 0 40 JGAB C[C@@H](C(=O)N(C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 32665134 SSHMOFGHFKMRNE-INIZCTEOSA-N 455.502 3.063 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 32809919 LBFHKIANYIVKIZ-IBGZPJMESA-N 470.576 3.111 0 40 JGAB CCc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 33310005 ACAVTTIWJLXWSB-UHFFFAOYSA-N 488.013 3.399 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@]23C(=O)Nc2ccc(F)cc23)c1 36569266 YGRNLWVYLCUAOU-UYFSRDTQSA-N 459.543 3.360 0 40 JGAB biogenic C[C@]12CSCC(=O)N1[C@H](C(=O)Nc1nc3c(s1)CN(Cc1ccccc1)CC3)CS2 40146513 AYYHOASPNWOCRX-KKSFZXQISA-N 460.650 3.047 0 40 JGAB COc1ccc(C(=O)NCC2(N(C)C)CCCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 48365282 WNFLALNFKRRRAB-UHFFFAOYSA-N 480.030 3.431 0 40 JGAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2nc3ccccc3s2)c1=O 57490955 NZSXLGNMMWNJHP-UHFFFAOYSA-N 464.528 3.471 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(=O)OC)c2=O)c1 67207179 INNNTWOCSKPSNO-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1 100779376 HVAOJBHJPLHDQB-HCXYKTFWSA-N 469.623 3.074 0 40 JGAB CCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OP(=O)(O)O 140073083 LVMADDXZVOMHTH-AMXMUAFGSA-N 470.499 3.499 0 40 JGAB biogenic COc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1OC 216493126 HPOOECXROZUNRO-INIZCTEOSA-N 462.568 3.378 0 40 JGAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)s1 223111686 UOTPLYNZJIPYPC-UHFFFAOYSA-N 461.034 3.484 0 40 JGAB CC(C)CSc1nnc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)s1 223122205 LURVGEPXMVXBAA-UHFFFAOYSA-N 479.447 3.453 0 40 JGAB Cc1ccccc1-c1noc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)n1 223402657 YGEZBZOVQXGIDQ-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223540282 MURJWNLGLDSMMR-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc3ccccc3c2)S(=O)(=O)N(C)C)c1 223611521 CQQBZYZKNPZKLU-UHFFFAOYSA-N 455.580 3.265 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223810856 DGWHZKFLGGPQLJ-IBGZPJMESA-N 489.613 3.376 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 224566493 YPMOISRQAKXJFR-QHCPKHFHSA-N 473.639 3.341 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC 224997029 UWKGMBOGBFLNEE-UHFFFAOYSA-N 496.998 3.372 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225438546 GJQMBDIBSWFTHD-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1)c1ccc2c(c1)OCCO2 225475336 DQEGPVQVKSNSBO-UHFFFAOYSA-N 464.609 3.054 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225560378 KATMCDMTOZUNAA-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225898671 DQSDEIIFKQCZHS-WOJBJXKFSA-N 483.686 3.218 0 40 JGAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225965053 PHNVYZJFKWYXEA-IBGZPJMESA-N 454.644 3.469 0 40 JGAB COc1ccc([C@@H]2[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3C(=O)N2C)cc1 257199066 QZXMROGCOIEOSG-NNRFWDPYSA-N 483.568 3.413 0 40 JGAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 257275040 NNRLRXAATRMMHI-HXUWFJFHSA-N 458.914 3.344 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 260864240 AASAIBSTQWRNJY-REWPJTCUSA-N 473.639 3.483 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261041508 YPEQMUSDFAPTKP-LJQANCHMSA-N 473.639 3.347 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408655813 MHJGYGCWFODYAT-GOSISDBHSA-N 481.549 3.058 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1 408701767 FKJUESVZGJTTEU-UHFFFAOYSA-N 460.552 3.463 0 40 JGAB C[C@H](C(=O)Nc1ccc(Br)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704454 NRBJMIPCHDRDCW-GFCCVEGCSA-N 455.330 3.014 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 409026580 SPAISSQBVFYEFB-UHFFFAOYSA-N 497.573 3.039 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc2c(c1)OCCO2 409364819 MHESFMLGRREHAW-VXLYETTFSA-N 464.455 3.239 0 40 JGAB COc1cc(CNC[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCC(C)CC1 585274271 UUFCWMVOGGGDNW-AREMUKBSSA-N 472.605 3.071 0 40 JGAB N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643557078 VZCBATHRXWAPLZ-DEOSSOPVSA-N 479.621 3.183 0 40 JGAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3ccnc3)C[C@H]2Oc2ccccc2C1=O 643582356 USMDWBHJIOXPTR-DNQXCXABSA-N 468.598 3.374 0 40 JGAB Cn1c(=O)c2c(nc(SCC(=O)c3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 798833 SKMBKEOWIACXKJ-UHFFFAOYSA-N 454.939 3.110 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)c2ccc(F)cc2)c1 3379926 HKEVILOVCAQZTQ-UHFFFAOYSA-N 458.305 3.315 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1 6134803 RSZXVRSVMMVZPG-OAQYLSRUSA-N 494.621 3.332 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1F 8720267 FJMWSKMBUAKUIL-UHFFFAOYSA-N 458.467 3.294 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)c1C 8728976 UWONFIJAZYAYLZ-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@@H](C(=O)n1nnc3ccccc31)N1c3ccccc3C=C[C@@H]21 8739390 BRBRZCNNNUKVTD-KIHHCIJBSA-N 479.471 3.301 0 40 JGAB Cc1ccc(-c2nn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c3nc(C)sc23)cc1 8798121 XUXXEDJWBXCTJK-UHFFFAOYSA-N 459.575 3.486 0 40 JGAB C[C@@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9051416 CLOIXWOGLPIWNF-LJQANCHMSA-N 494.569 3.345 0 40 JGAB COc1ccc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 9076669 YFFCTDBUMOMGGO-UHFFFAOYSA-N 498.952 3.055 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1 9227765 UVNNXBNUROVSNY-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)sc2c1 9354694 ZMANYXGUCZOVNT-UHFFFAOYSA-N 493.607 3.231 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)C2=O 9465895 CETVWNDBLPSRGT-UHFFFAOYSA-N 452.511 3.039 0 40 JGAB Cc1ccc(NC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1 9469016 WKZHLAQFVGJFAD-LJQANCHMSA-N 474.583 3.251 0 40 JGAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9517960 PRIAZNJSYGWBEC-OAHLLOKOSA-N 497.577 3.350 0 40 JGAB COc1ccccc1CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 9550330 FKZUNGYBMLAXLY-UHFFFAOYSA-N 479.508 3.074 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 9743843 QQTGVYWUGPELQK-GOSISDBHSA-N 467.950 3.167 0 40 JGAB NC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)C1 9814428 QLVBETMNFQVKDR-JOCHJYFZSA-N 477.586 3.420 0 40 JGAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9882575 SCIRBFAYCLEFQQ-UHFFFAOYSA-N 493.541 3.273 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1C 9950951 PITMLNUVPFPTKI-OAQYLSRUSA-N 458.511 3.250 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1 9955424 MKWUXSIPXBATAF-UHFFFAOYSA-N 479.986 3.282 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)NCc2ccco2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9974037 OCKBGKPLDLSTIU-LEWJYISDSA-N 465.458 3.048 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)cc1 9974126 PGZZEDWFADLONH-CQSZACIVSA-N 453.358 3.497 0 40 JGAB COc1ccc(OC)c(N(CC(=O)N2CCC[C@H](C)C2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 10541539 YTCLKUFWQUACNR-KRWDZBQOSA-N 492.594 3.175 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)NC[C@H]1CCCO1 12140600 CEMSBVWXBHJSRY-CQSZACIVSA-N 487.525 3.167 0 40 JGAB CC1(C)C[C@H](NC(=O)c2cccs2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12 12531512 HTOZHZHMWTVKJW-KCXKOMAXSA-N 491.698 3.043 0 40 JGAB biogenic,in-vitro Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1S(=O)(=O)N1CCOCC1 12557066 TXHHBOHQBOSUGI-UHFFFAOYSA-N 471.409 3.185 0 40 JGAB Cc1cc(C)c2c(NC(=O)CCc3c(C)nc4ncnn4c3C)c(C(=O)N3CCOCC3)sc2n1 12643130 NRNJRZSFCDVUIE-UHFFFAOYSA-N 493.593 3.011 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(C(=O)CCc4nc(-c5cccs5)no4)CC3)n2)cc1 12807672 UVKPJGRRQJMENP-UHFFFAOYSA-N 464.551 3.434 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCCN(C(=O)c2cccs2)C1 12822341 HELVQRAAEPBMDX-KRWDZBQOSA-N 461.609 3.414 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)cc1 12875394 QBVCEBXZCWHGBO-HXUWFJFHSA-N 472.563 3.078 0 40 JGAB COc1ccc(N(CC(=O)N[C@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12906499 VABLTZJLHSTVEK-UWJYYQICSA-N 474.579 3.357 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cccc(Cl)c1 12906942 QOTFRHLBXPACGR-HNNXBMFYSA-N 464.971 3.389 0 40 JGAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)n1Cc1ccco1 13073455 QBWIISREVCLYEN-ZHACJKMWSA-N 453.564 3.293 0 40 JGAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503109 HAGFBPPBQZTVDT-NRFANRHFSA-N 481.590 3.055 0 40 JGAB c1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 13505175 KUHPBESSRPKWCL-VWLOTQADSA-N 454.534 3.362 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508944 IJWRLNIAURSXGZ-VWLOTQADSA-N 475.524 3.416 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716695 SKGVOTQGUPJXQX-JOCHJYFZSA-N 493.651 3.271 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)CC1 13945740 OZSWYWKOMPVMOG-UHFFFAOYSA-N 466.003 3.244 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 15739349 INOKIESLPVTHMS-UHFFFAOYSA-N 467.547 3.062 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cccs1 16740751 AOMMEGCENGTASC-QIPHDZALSA-N 476.526 3.461 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O 16890465 VIPYPZPWCMAKMQ-UHFFFAOYSA-N 465.535 3.213 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 16960020 NCNGRHOJUKBELY-NRFANRHFSA-N 489.569 3.278 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cc(C)ccc4OC)n3n2)cc1 17026531 JMIQAIDEWGXGGE-UHFFFAOYSA-N 458.565 3.304 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)NC(=O)N[C@H]1c1ccco1 19194562 UPVYHBOJJPRTQZ-SFHVURJKSA-N 476.869 3.122 0 40 JGAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)ccc1Cl 19857525 YODQXNFPXBCORN-INIZCTEOSA-N 450.944 3.307 0 40 JGAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882133 OHULCNNUAILMLI-QHCPKHFHSA-N 476.529 3.156 0 40 JGAB COc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1S(=O)(=O)N(C)C 19938263 XRFRDSFSDSCLHZ-UHFFFAOYSA-N 493.629 3.493 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C 20009017 KOTULIVMGVOALJ-HSZRJFAPSA-N 481.574 3.490 0 40 JGAB Cc1cccc2c(=O)n(CC(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)cnc12 23172673 MLJOUPNBKKIDTH-UHFFFAOYSA-N 454.533 3.206 0 40 JGAB NC(=O)Nc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 25884858 HHAYWKZASVPQCB-UHFFFAOYSA-N 468.491 3.002 0 40 JGAB C[C@H](NC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O)c1cccc2ccccc12 26130900 WMEKFUWZYWNOCJ-ZDUSSCGKSA-N 456.424 3.145 0 40 JGAB COc1cc(COC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC 26781584 ZQHBOKXNCZFRDR-FQEVSTJZSA-N 450.963 3.066 0 40 JGAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1C 28209954 UITVPPXLQNILAG-INIZCTEOSA-N 456.442 3.341 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30939611 GPHRCMSSKDCILW-LJQANCHMSA-N 465.959 3.036 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1 32824888 XTWYRAFBZXARRS-QZTJIDSGSA-N 494.592 3.212 0 40 JGAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1 33627758 BGQNDJKDVCYMPR-VAWYXSNFSA-N 455.971 3.207 0 40 JGAB O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1 38486677 SDKFNEKIMKWBEP-UHFFFAOYSA-N 487.373 3.172 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)NCCSCc2ccccc2)Oc2ccc(Cl)cc21 38837147 GNWDOQKIXNVPPN-IBGZPJMESA-N 455.001 3.307 0 40 JGAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)c(OC)c1 49002437 PTHKDILZCJTABJ-UHFFFAOYSA-N 450.426 3.360 0 40 JGAB O=C(CSc1nnc(CN2C(=O)c3cccc4cccc(c34)C2=O)o1)NCc1ccccc1 51353962 BZNBKJOYNAPGRO-UHFFFAOYSA-N 458.499 3.428 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)c1cccc(Cl)c1 56965553 KGMKTBNETYXHOE-UHFFFAOYSA-N 475.984 3.232 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1F 57473344 XJDKYUYWIKAYDP-UHFFFAOYSA-N 453.495 3.254 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(s1)CN(S(C)(=O)=O)CC2 77155278 USZXJHTWOUSSET-UHFFFAOYSA-N 452.945 3.330 0 40 JGAB COC(=O)c1nc(NC(=O)CCN2C(=O)CC3(CCCC3)C2=O)sc1Cc1ccccc1 96224190 HIHFXRMYQXUVPK-UHFFFAOYSA-N 455.536 3.168 0 40 JGAB COc1ccc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1 96336031 UQKGIHWOQHKEST-UGKGYDQZSA-N 451.431 3.226 0 40 JGAB COc1ccc(C2=NCCNC3=C2[C@@H](c2ccc(Cl)cc2)N(CCCN2CCOCC2)C3=O)cc1 96833467 CXENVWYYWRIJND-AREMUKBSSA-N 495.023 3.301 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102876433 GVAYUJORXKZPMY-JFNLIGNMSA-N 495.601 3.414 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222437787 UVQBOZXYBZJLLE-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)c1 222736260 MDILNLPDABIHJU-UHFFFAOYSA-N 454.504 3.300 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222902345 XDWQURXTLAUYKE-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 222950164 VYNZYZZWJPFFHE-KRWDZBQOSA-N 458.580 3.370 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223857746 JNVOHPMQPZFFMW-IBGZPJMESA-N 477.602 3.152 0 40 JGAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224509530 RXLZKEFDCWIGNL-INIZCTEOSA-N 451.539 3.032 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224678877 KGJPWOOQBJOLCD-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1cccc(N2CCCC2=O)c1 225290020 ZLYQMCAWSYKEOD-UHFFFAOYSA-N 499.633 3.246 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225582044 LJZILUBNQOREMH-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB O=C([C@@H]1Cc2ccccc2CO1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 240122417 VYXZMMUIGNMNCP-QFIPXVFZSA-N 474.527 3.355 0 40 JGAB NC(=O)CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 257236019 HAMYKRQVOGKLCD-UHFFFAOYSA-N 467.385 3.174 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C1 408587500 DBKOPVVROZSTAJ-CYBMUJFWSA-N 452.916 3.117 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408639408 GCKOFJQTFXUCDL-QCWJHFFHSA-N 456.498 3.265 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)cc1 408673634 XGJJHBKEBKWYEY-NLSFWIRASA-N 474.513 3.499 0 40 JGAB CCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408991370 QHTUBDZTGFENMQ-GOSISDBHSA-N 486.375 3.097 0 40 JGAB COCCC(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCCCC2)C1 585287060 SCOJWDVCNJHIPQ-QHCPKHFHSA-N 452.979 3.064 0 40 JGAB Cc1nnnn1-c1cc(NC(=O)NC[C@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)ccc1F 590147381 FHFCUWVWGAQITH-HXUWFJFHSA-N 493.465 3.324 0 40 JGAB O=C(CN(C[C@@H]1CCCO1)C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)N1CCCC1 622401208 NDEWSEHXOLKSFP-INIZCTEOSA-N 451.354 3.423 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCCCCO)OCCCCCN1 643575086 FQYDYGFBTYJGGI-UHFFFAOYSA-N 467.610 3.260 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5cccc(F)c5)C4)nc32)c1 1333981 FPIQYGUBPPJKAF-GOSISDBHSA-N 460.513 3.339 0 40 JGAB COc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)ccc1OCCC(C)C 2419135 ZTYHWHDFJODOHD-HMAPJEAMSA-N 481.549 3.222 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cnc4ccccc4c3)n2)o1 4083432 VPMMWBBMXBIXLD-UHFFFAOYSA-N 473.537 3.272 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 4388721 FMODJSBRPWKRRB-QHCPKHFHSA-N 463.563 3.026 0 40 JGAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC2CCCCC2)cc1 6481027 CMSCYQHMWBBKMQ-HNNXBMFYSA-N 487.626 3.487 0 40 JGAB COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1S(=O)(=O)NC1CCCC1 8860840 KYDFUQHSPYMZFM-UHFFFAOYSA-N 477.608 3.208 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3ccccc3)cc12 9056179 XNSLKNORWNOZML-UHFFFAOYSA-N 472.617 3.220 0 40 JGAB COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)c1 9134894 JZJCOUNTOWIWQB-QFIPXVFZSA-N 458.518 3.091 0 40 JGAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NCC(N)=O)cc1 9226976 QXQOIFKGDJMAHQ-AREMUKBSSA-N 452.514 3.290 0 40 JGAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1 9295571 RKTKFKIFQOXMLA-UHFFFAOYSA-N 478.622 3.288 0 40 JGAB COC(=O)c1sc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)c(C(=O)OC)c1C 9315938 JMFDMOMHOHXFHE-UHFFFAOYSA-N 452.539 3.207 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9389375 VWDSJYFBZSUDMQ-QMTYFTJSSA-N 456.502 3.371 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)sc(CC)c1C 9516846 IBBRHWXKZUPFTI-HSZRJFAPSA-N 473.551 3.210 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1ccc2c(c1)OCO2 9548443 KZNSINWQYIZXTG-UHFFFAOYSA-N 472.501 3.135 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3c(F)cccc3F)C2=O)cc1 9591283 OBYRMOJHOZGWRE-UHFFFAOYSA-N 481.455 3.416 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc(F)cc1F 9660674 QEZMDJGHJLRCJA-UHFFFAOYSA-N 456.836 3.177 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(Cl)cc2)c1 9662057 KZHSDRLAKGCLGJ-UHFFFAOYSA-N 482.002 3.225 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C 9662408 NIEWOXOFCLYENR-UHFFFAOYSA-N 490.578 3.447 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12 9767898 ACYUHQNCXWCXQV-UHFFFAOYSA-N 455.858 3.076 0 40 JGAB Cc1nnc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)n1Cc1ccccc1 9836655 UIMYFVXCRXGKMP-IBGZPJMESA-N 458.609 3.388 0 40 JGAB COCCN(C(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9956139 ZKHWRYWXHIZSLC-UHFFFAOYSA-N 486.528 3.253 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 9993032 ZIOZQTSNDJWXOU-INIZCTEOSA-N 484.626 3.445 0 40 JGAB COc1ccc(CNC(=O)CN2C(=O)N(c3cccc(OC)c3)S(=O)(=O)c3ccccc32)cc1 12414823 QGXBLVZQTZOFAI-UHFFFAOYSA-N 481.530 3.156 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498255 NHDGXWCFMJERDE-AVJFOWIRSA-N 474.538 3.469 0 40 JGAB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12659114 SIRRXTGEADRPMY-APSGPJGSSA-N 495.664 3.471 0 40 JGAB C[C@@H](NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1cccc2ccccc12 12808459 NZCKDPBHWIAIQR-KBMIEXCESA-N 459.546 3.001 0 40 JGAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc4nc(N)nn4c3C)n2)cc1OC 12990662 FSQHPZWLQDMBMM-UHFFFAOYSA-N 453.528 3.035 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 12993452 PXUOFBPFUHPJBQ-OAQYLSRUSA-N 478.014 3.064 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 13502437 NSJZEHKWFGCQSF-VWLOTQADSA-N 499.483 3.437 0 40 JGAB CC1CCN(CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1 13672357 IQONYDGXDFDNJP-UHFFFAOYSA-N 469.957 3.363 0 40 JGAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccccc21 13679124 ULRHNZHPULPCET-XMMPIXPASA-N 493.585 3.215 0 40 JGAB Cn1c(Cl)cnc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 15408537 DWYKVSAOCXDUJU-UHFFFAOYSA-N 457.305 3.252 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCn2cccc2[C@@H]1C 15417383 NMNDOUITBWDPSI-IBGZPJMESA-N 474.627 3.465 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19818538 BFAFWVRTWXKAPM-YADHBBJMSA-N 467.522 3.205 0 40 JGAB CCCCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2sc(C)c(C)c2c1=O 22090126 PQLGWFAWCRQGIU-UHFFFAOYSA-N 466.673 3.194 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 22229217 UGKOQAAIUZIKDQ-UHFFFAOYSA-N 481.574 3.463 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 22271683 QPZOYTAVBOATKD-JOCHJYFZSA-N 482.558 3.020 0 40 JGAB CCCCN(C(=O)COC(=O)c1ccccc1SCc1cscn1)[C@H]1CCS(=O)(=O)C1 22868600 YNCYTGRONWGJJL-KRWDZBQOSA-N 482.649 3.408 0 40 JGAB COc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 23552957 PPFLJGBYPGQHKC-SFHVURJKSA-N 482.606 3.247 0 40 JGAB O=C(CCn1nc(O)c2ccccc2c1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 23908775 DXSJRUSDWRJMJO-UHFFFAOYSA-N 483.572 3.453 0 40 JGAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1 31636992 CFOWWWSOQDXJTO-RUZDIDTESA-N 482.606 3.429 0 40 JGAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 32640101 IIODRSGGYJGWOX-AEFFLSMTSA-N 465.547 3.295 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cc1OC 32776253 ZOUURVGYAMJSTA-GOSISDBHSA-N 497.621 3.227 0 40 JGAB Cc1c(C(=O)NCC2(N3CCOCC3)CCCCC2)cnn1-c1ccc(C(F)(F)F)cn1 32902357 LLYPBIANKFIYLY-UHFFFAOYSA-N 451.493 3.359 0 40 JGAB Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4cccc(Br)c4)nc23)cc1 33308933 RZYPJOZNGNGSDR-UHFFFAOYSA-N 454.284 3.393 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)c3ccc(OC)cc3)C2=O)o1 33371527 IGRNYWZPDZEIRU-CPNJWEJPSA-N 476.441 3.387 0 40 JGAB Cc1ccc(Oc2ccccc2NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 36410193 DFEBAXNCGXSEEZ-UHFFFAOYSA-N 486.638 3.464 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414983 XOIDFUKEJDMXLX-NRFANRHFSA-N 458.921 3.082 0 40 JGAB CN(C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)C1CCN(CCc2ccncc2)CC1 62594979 CODCVLQOOWFTDB-LJQANCHMSA-N 485.426 3.363 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(-c3cccc(OC)c3)cn(C)c2c1=O 67235531 YMNCMRNOAYGLMN-UHFFFAOYSA-N 460.490 3.226 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCOc4ccc(C)cc43)c2=O)cc1 67673562 WUGRBTVZGYNQEK-UHFFFAOYSA-N 491.569 3.406 0 40 JGAB O=C1C[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1 100178655 NSRMZOBQLINKEJ-LJQANCHMSA-N 473.360 3.054 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2C(C(=O)Nc3ccccc3)=NN(c3ccccc3OC)[C@H]2C1=O 100947137 MMGRKZZHYXNAEZ-JTHBVZDNSA-N 470.485 3.077 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1 101457910 QQWVVJLQAXCACH-ZRCGQRJVSA-N 489.638 3.130 0 40 JGAB Cc1oc(=O)oc1N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@H](C)S2)[C@@H](C)C1 118625873 HERMWCYGOVMYGJ-ONGXEEELSA-N 461.471 3.033 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222591358 ILCXEXBJUIQEDN-AUSIDOKSSA-N 491.629 3.356 0 40 JGAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223048164 JYNYLLRVYPGAQD-BJKOFHAPSA-N 471.671 3.231 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223609759 MKIUFTYMEOZHRB-KRWDZBQOSA-N 499.555 3.333 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223677509 YJVFHXUINMQFSA-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1 223733313 RMTVSLOVWLHRFT-YADHBBJMSA-N 464.547 3.496 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccc(C)c(Cl)c1 224187841 CBTBBQIZUHRVHE-UHFFFAOYSA-N 454.976 3.035 0 40 JGAB COc1ccc(N(CCCC(=O)NCCCN2c3ccccc3C[C@@H]2C)S(C)(=O)=O)cc1 224347672 UZFKNHZQNDHQBO-IBGZPJMESA-N 459.612 3.199 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1 224543924 NQYKHCGHXYQBLZ-UHFFFAOYSA-N 497.592 3.170 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224627870 JOGSZBAKORZPJZ-QFIPXVFZSA-N 491.629 3.358 0 40 JGAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)c1 224678548 FPDVEMCVBIPNON-UHFFFAOYSA-N 469.401 3.499 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225142523 MMLABSOYNPYLET-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225443758 WQTPSAJMPKTUFJ-CQSZACIVSA-N 472.036 3.377 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(OC)cc(OC)c1 225489226 LFTYITSVGNZEND-AWEZNQCLSA-N 465.344 3.008 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)ccc21 257260485 LDBBRYCCRJOWBX-DHLKQENFSA-N 451.523 3.003 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)cc1 257290039 QBHCMGWFWPMMPX-MHZLTWQESA-N 499.677 3.263 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260913670 FWJKRBTWXNSKAB-UGKGYDQZSA-N 491.629 3.356 0 40 JGAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408583224 GNRQJRHKZAJIFX-UHFFFAOYSA-N 466.943 3.365 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408602900 DDFFYLHGDLKBDQ-CRAIPNDOSA-N 479.986 3.042 0 40 JGAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCC2 408613708 XOMOGVWNPLJXSO-AWEZNQCLSA-N 450.582 3.433 0 40 JGAB Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1 408615034 LCEHGCWGJCGEEL-UHFFFAOYSA-N 453.495 3.315 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408640917 KJWOEOQYWOWUHF-FJSPMQPASA-N 462.477 3.320 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408662656 XHPNPRTZKJCXRH-SFHVURJKSA-N 468.506 3.043 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662693 PFLPKRYQDUUVEA-NPABLSHVSA-N 462.502 3.380 0 40 JGAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1 409204393 GOCZFUAXUGNQJY-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB COc1ccc(C2(C(=O)N3CCO[C@H](C(=O)Nc4ccc5nccnc5c4)C3)CCCC2)cc1 618016776 DEAPQPBEKKANRU-QHCPKHFHSA-N 460.534 3.316 0 40 JGAB COc1cccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)n1 643571674 OQUPCHIFHGRGLF-UHFFFAOYSA-N 467.566 3.322 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 669603044 YGFVMRBXSXLBJU-UHFFFAOYSA-N 481.505 3.228 0 40 JGAB C[C@@H](NC(=O)c1cccc([C@@]2(C)NC(=O)NC2=O)c1)c1cccc(NC(=O)c2ccccc2)c1 1540835047 UGQXDVSKTJQKFW-AKJBCIBTSA-N 456.502 3.485 0 40 JGAB COc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(F)ccc43)C2)cc1 1772593027 ACCTWGHEKQUZCD-WMZOPIPTSA-N 474.554 3.371 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1cccn1 2037942893 MAVJIRAOABHYKV-DQEYMECFSA-N 487.984 3.001 0 40 JGAB COc1cc(-c2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc(OC)c1OC 2373284 KNGVHBMYGGZYNI-PXNMLYILSA-N 474.336 3.154 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1 6245140 UOXZDZQPUXFHBD-HXUWFJFHSA-N 480.594 3.078 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 9130055 DAKYPAZITVOTEW-UHFFFAOYSA-N 496.614 3.133 0 40 JGAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)c1C 9409545 PKHCRWKJURZRQK-UHFFFAOYSA-N 483.481 3.030 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1cccnc1)CC2 9418743 HCWRTAPBPMBNEW-SANMLTNESA-N 474.561 3.462 0 40 JGAB biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9463252 FJDBOOIWOBIYAX-NRFANRHFSA-N 456.495 3.141 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)CC1=O 9509948 ZDYGEWIZYMJAMQ-QGZVFWFLSA-N 489.594 3.116 0 40 JGAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(C)c1 9519621 UMQHJGMFRBQORX-UHFFFAOYSA-N 453.564 3.293 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 9670003 RTNHXNDZJNVFIR-UHFFFAOYSA-N 473.526 3.006 0 40 JGAB COc1ccccc1CNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12 9831308 QIEAPAPCNASAAX-UHFFFAOYSA-N 485.519 3.489 0 40 JGAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 9955257 PRMOGSJPVKSGKW-HSZRJFAPSA-N 484.508 3.269 0 40 JGAB Cc1nn(Cc2ccccc2)c2sc(C(=O)OCC(=O)Nc3sccc3C(N)=O)cc12 11066981 DZFPIZIRXHECKB-UHFFFAOYSA-N 454.533 3.410 0 40 JGAB 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CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)CC1 13002613 XRWFLSZMDFASGY-UHFFFAOYSA-N 458.403 3.089 0 40 JGAB CCOc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 13063128 WDJUBEVRHRUCKC-UHFFFAOYSA-N 498.557 3.125 0 40 JGAB COc1cccc(-c2nnn(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)n2)c1 13118133 AJELKPPGLJQRRG-UHFFFAOYSA-N 463.519 3.415 0 40 JGAB CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)c(OC)c2)N2CCOCC2)cc1OCC 13121573 AHQDMWOVFIFJSK-HXUWFJFHSA-N 458.555 3.305 0 40 JGAB CCOc1ccc([C@@H](c2nnnn2C(C)(C)CC)N2CCN(C(=O)c3ccco3)CC2)cc1 13504142 WWJYUWAVQQTYHF-NRFANRHFSA-N 452.559 3.357 0 40 JGAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13505088 YYBDHSSUTQEYSZ-DEOSSOPVSA-N 478.528 3.382 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508636 KYOYJTYISPMSKI-QHCPKHFHSA-N 481.553 3.165 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13681287 CURQQRWYAJDLNX-JOCHJYFZSA-N 466.515 3.209 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 14227699 FREKPUAEOKMRLF-SFHVURJKSA-N 486.590 3.477 0 40 JGAB CC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 15987297 FKVIXTHPPDJASZ-AYMMHLMVSA-N 454.324 3.030 0 40 JGAB CCN(CC)C(=O)CSCC(=O)OCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 16044887 DUGYGNFSQPQDIZ-SFHVURJKSA-N 485.606 3.261 0 40 JGAB CCOc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(C)S2(=O)=O 20582709 WRPHGHJQKSWTBC-UHFFFAOYSA-N 456.549 3.412 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697998 NPVAJLTYJXRWTL-XMMPIXPASA-N 480.540 3.308 0 40 JGAB Cc1cc(=O)oc2cc(OCC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(Cl)cc12 22933429 CSBBNQBJWUDLAO-UHFFFAOYSA-N 461.990 3.200 0 40 JGAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(Cc2cccc3ccccc23)CC1 23956032 ZHCDZMFBDYVPFI-DEOSSOPVSA-N 493.629 3.255 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)C)CC2)c1 24612370 LQUFECVECMNSKV-UHFFFAOYSA-N 457.596 3.314 0 40 JGAB CC1CCN(c2nnc(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)n2C2CC2)CC1 32876414 QDZXURTUVFQJMP-SFHVURJKSA-N 457.600 3.240 0 40 JGAB Cc1ccc(C(=O)N[C@H](N2CCOCC2)C(Br)(Br)Br)cc1 34133192 DYWBAXRSTOGKBM-CYBMUJFWSA-N 485.014 3.222 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314778 YDDZPMOWIWROIZ-XMMPIXPASA-N 463.534 3.253 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1 35432662 BGDCZMXHWDCBRA-UHFFFAOYSA-N 476.396 3.166 0 40 JGAB O=C(CNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 36235131 RFXVDJAAEPLKPX-UHFFFAOYSA-N 473.510 3.300 0 40 JGAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4ccccc4Cl)nc3s2)cc1 41078160 CKZIJPCDILVRTJ-UHFFFAOYSA-N 456.911 3.175 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 57478288 GVPAWAMYZYRYBV-QHCPKHFHSA-N 452.530 3.127 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3sccc32)cc1Cl 57486073 QXCGSONMSOHRJF-UHFFFAOYSA-N 451.932 3.190 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3CCOC)cc2c1 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460.596 3.225 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223101354 DFZDOVIWQXKHMI-QFIPXVFZSA-N 495.592 3.373 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1CCCN1CCOCC1 223198840 ZCTKWZUPVHSJLW-RPWUZVMVSA-N 462.623 3.021 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCOCC1 223529698 CUIBMJZWWOFNQC-UHFFFAOYSA-N 494.982 3.140 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4cccs4)no3)s2)cc1 224787950 OQBZLVYNZDTPGA-UHFFFAOYSA-N 476.565 3.031 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(C)c(N3CCCC3=O)c2)s1 225458945 WJJBNPVAIPPVEE-UHFFFAOYSA-N 471.564 3.335 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225468585 VUYZEDFPEATBAO-NZQKXSOJSA-N 473.639 3.483 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225577965 ZRBNZYXELOWAFO-LGKPFJOYSA-N 467.610 3.358 0 40 JGAB CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1cc(C)ccc1OC 226055401 JKHWZTHPBSDJOO-UHFFFAOYSA-N 467.385 3.366 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)ccc2OC)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 229943114 YZHXYLSRGNNZEV-ANAFOTAVSA-N 494.544 3.068 0 40 JGAB O=C(NCC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)c1cncc(O)c1 257329909 XLZIQGVIBQHKES-INIZCTEOSA-N 454.914 3.155 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260925861 HBFOSCCCHRYJCX-MSOLQXFVSA-N 495.592 3.371 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 260934004 XMHPUBOVUIZNTL-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260947724 JKNRDCLBKKVWNJ-OALUTQOASA-N 494.057 3.481 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)N1CCOCC1 408598156 XMCJNHHIJQZWNL-ZDUSSCGKSA-N 459.351 3.420 0 40 JGAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1 408629993 LUOXHFALMMCLPN-UHFFFAOYSA-N 486.421 3.027 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408639892 HLSSHQJZYBPIFR-MBZGVPAESA-N 482.536 3.198 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(Cl)cc1 409119258 SAMTZJLMDBFRNI-LCPUNJGISA-N 493.972 3.082 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(=O)CC)cc3)CC2)cc1 519125206 WZKUSWJQTDRKQT-UHFFFAOYSA-N 487.578 3.251 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(C3CC3)nc2)Cc2ccccc21 643554062 ABRNGYOFLCEDHZ-UHFFFAOYSA-N 465.598 3.090 0 40 JGAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H]1c1cnccn1 643558523 OIWNNZYAPNOOPS-DEOSSOPVSA-N 491.636 3.144 0 40 JGAB CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Br)c1OCC(=O)OC 679144 WQQPKQNOCOHATN-JYRVWZFOSA-N 450.241 3.337 0 40 JGAB Cn1c(=O)c2c(nc(SCc3cc(=O)[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O 798841 YOCGSFRCJURNET-UHFFFAOYSA-N 493.976 3.269 0 40 JGAB Cn1c(N)c(C(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)c(=O)n(C)c1=O 3365762 WSAIDTLBZSEJSU-UHFFFAOYSA-N 485.562 3.018 0 40 JGAB CCCCC(=O)Nc1nnc(CCOCCOCCc2nnc(NC(=O)CCCC)s2)s1 6471684 FGTJSZFSVKFUER-UHFFFAOYSA-N 484.648 3.465 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21 6550913 KQOICCGPGCHYFS-DEOSSOPVSA-N 489.532 3.438 0 40 JGAB Cc1nn([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9494169 IUDVQHSIBNDJBQ-KRWDZBQOSA-N 482.562 3.222 0 40 JGAB COc1ccc(C(=O)NC[C@H](Cc2ccccc2)N(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 9515704 YKQMXJRXIFNACQ-DEOSSOPVSA-N 495.645 3.419 0 40 JGAB COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519224 ZEMPFNHWSDBXRK-ZPHJMFTNSA-N 457.534 3.407 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9665166 RKCJUKMUPVMPPI-SFHVURJKSA-N 456.564 3.386 0 40 JGAB Cc1nc2sc(C(=O)OCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c(C)c2c(=O)[nH]1 9670572 HMMVGSNYJAMCTD-MRXNPFEDSA-N 483.546 3.283 0 40 JGAB O=c1c2ncccc2n(Cc2ccc(C(F)(F)F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2 9843443 YSWSOMWRTAIPHA-UHFFFAOYSA-N 455.392 3.402 0 40 JGAB CCCC(CCC)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OCC)cc2)CC1 9851259 CGQOXZQMARVXLP-UHFFFAOYSA-N 451.575 3.474 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1 10640635 AJPHDYDYPTYCDO-OAQYLSRUSA-N 464.628 3.123 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1 11858162 QIHIORYIXDSUBY-UHFFFAOYSA-N 491.635 3.407 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)CC1 12556322 OBTYYVAZJSRIJV-UHFFFAOYSA-N 462.476 3.050 0 40 JGAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccccc1)NCCc1ccccc1 12630229 FSZBAWBOHJYGMR-HSZRJFAPSA-N 486.597 3.078 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)cs2)cc1 12639125 XAXKDYCBHJLVBO-UHFFFAOYSA-N 487.603 3.305 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1C 12649115 XHVLNNJKPZNCMF-RTBURBONSA-N 497.573 3.084 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 12691992 YRINLYYOULNKNG-AREMUKBSSA-N 456.502 3.372 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2nc(C)c(-c3nnc(S)n3C)s2)cc1 12767318 ZPLKAYRBIBNYNZ-HNNXBMFYSA-N 494.668 3.176 0 40 JGAB CN(CC(=O)Nc1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccc(Cl)s1 12914382 WZJLPOARGNGGCV-UHFFFAOYSA-N 465.988 3.204 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1 12979665 VOESKKMHAQKYRV-QGZVFWFLSA-N 452.507 3.189 0 40 JGAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13084832 QVYCYCWWHQBVIR-OAQYLSRUSA-N 460.937 3.339 0 40 JGAB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCCN4CCOCC4)c3N2)c1 13425249 ZMNIBSFMWQIIRB-RBUKOAKNSA-N 467.492 3.004 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13496022 ARMDVDZTPBRLNM-OAQYLSRUSA-N 456.591 3.394 0 40 JGAB COc1cc(OC)c([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3nc(SC)nn32)cc1OC 13592703 DZSVNRCYGIWUFN-CYBMUJFWSA-N 458.496 3.107 0 40 JGAB CCn1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 13959730 MRQUFRZJEGTYBR-GOOXQAOHSA-N 499.596 3.099 0 40 JGAB COc1ccc(CCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 14186005 ZRLTUKVQECQKHQ-UHFFFAOYSA-N 454.548 3.258 0 40 JGAB COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC[C@H]2O)cc1 15672044 FYWSUNXXKQEEPF-RTBURBONSA-N 467.444 3.381 0 40 JGAB biogenic,in-vitro CCOc1ccc(CC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1 15780623 UHRYRNXZNAICEM-UHFFFAOYSA-N 476.570 3.115 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCCC1 16227631 AWGICGNIGQHBAW-UHFFFAOYSA-N 463.987 3.096 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 16500681 XVGLSWRNJXOZEP-OAHLLOKOSA-N 484.500 3.410 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COc1ccc(Cl)cc1Br 16810764 JWDTUNLTSIDHFM-SNVBAGLBSA-N 459.749 3.107 0 40 JGAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)C2=O 18970036 DDFFMZINWUORMT-OECQAKIHSA-N 487.553 3.137 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 19797347 IROHOJJDCMGNSF-OAQYLSRUSA-N 464.540 3.031 0 40 JGAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 20043527 QPYIZASBUYJGFK-UHFFFAOYSA-N 452.532 3.388 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)C1 22089897 RTYBEURQGYCQMI-GOTSBHOMSA-N 469.674 3.128 0 40 JGAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)n2)cc1 23110644 CWQOSKZMOBFBRF-CYBMUJFWSA-N 465.510 3.495 0 40 JGAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)n2)c(OC)c1 23173160 LRTFFZDIQVZIIV-UHFFFAOYSA-N 488.591 3.262 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@H](C)c2ccccc2Br)CC1 23256927 YUZWWXTYDJMVHP-LJQANCHMSA-N 487.442 3.499 0 40 JGAB Cc1nc(C2(NC(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CCCCC2)no1 23508211 DFAAPAYKRXRHDV-UHFFFAOYSA-N 475.343 3.493 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1 23920031 BWBVVYDPJUZMKF-SFHVURJKSA-N 459.575 3.420 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cs2)cc1 23936674 QVWQKFIOKIFYJA-QHCPKHFHSA-N 492.601 3.117 0 40 JGAB COc1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OC)cc1Br 23990053 BLEIHSUYVCEIHB-UHFFFAOYSA-N 469.401 3.114 0 40 JGAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(-n3cncn3)cc2)NC(=S)N1 24747606 KUFKXYBUMVJEQK-GOSISDBHSA-N 469.368 3.461 0 40 JGAB COC(=O)c1ccc2c(c1)CCN2C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC 25181016 UCNPRZWHNXZEAQ-UHFFFAOYSA-N 470.481 3.481 0 40 JGAB O=C1N[C@H](c2ccccc2I)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 28465935 ZTYSARJBUXUBCK-CPUCHLNUSA-N 490.219 3.395 0 40 JGAB COc1ccc(C(=O)Nc2cccc(N3CCNC3=O)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 32931818 JGDOOKXPPOHNRB-UHFFFAOYSA-N 494.573 3.298 0 40 JGAB COc1ccc(CNC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)cc1 33170222 MNBOYJBHMXWVHV-UHFFFAOYSA-N 479.606 3.229 0 40 JGAB COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(NC(C)=O)cc3)n2)cn1 35425695 QLFKSJULFVHILY-IBGZPJMESA-N 450.499 3.012 0 40 JGAB biogenic,in-vitro CCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)c4ccncc34)cnc21 36718635 DHBXIFLBAQFDOM-UHFFFAOYSA-N 458.522 3.286 0 40 JGAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc(C(C)=O)cc4)nnc3c2=O)cc1 46047868 QPCMQBABGQONQT-UHFFFAOYSA-N 463.519 3.212 0 40 JGAB CCCC(=O)NC[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1 58224892 LVHNWTPCUQWIKS-LJQANCHMSA-N 457.596 3.280 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418425 XZEJNDQENWFNKC-VZIOXZNFSA-N 478.570 3.124 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985289 DOHYHFQGNUDYMI-JOCHJYFZSA-N 466.515 3.458 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689691 DOZXTYCUZKZHLY-DEOSSOPVSA-N 482.556 3.218 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccccc1C(F)(F)F 71772381 HSWLOYXSZPOGGM-UHFFFAOYSA-N 487.394 3.449 0 40 JGAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC 96336070 JWIXNXQCQKYGCT-ZJSXRUAMSA-N 495.484 3.277 0 40 JGAB CCOCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21 100464560 RWTJBAJUMGQDBV-SILNSSARSA-N 480.420 3.496 0 40 JGAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102649668 VLYLEGSTRDTYSG-RZTYQLBFSA-N 464.905 3.396 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 104801617 NNNLVWTXTIBKMJ-JKBKZWBZSA-N 463.644 3.108 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 139023213 LMPNPIFVRHRTBE-LJQANCHMSA-N 452.507 3.403 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222864985 XMBBHYDIDBPAQV-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222914539 PLLITFNGUHMKML-FQEVSTJZSA-N 473.639 3.001 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224128863 ITUFPGAWQLYMBT-JOCHJYFZSA-N 489.613 3.458 0 40 JGAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224690374 VYILUBREKJTHIN-QGZVFWFLSA-N 465.566 3.422 0 40 JGAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 225109605 DIDMBABWZWLOQP-APWZRJJASA-N 464.584 3.443 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225406418 AWZPYCCVRUDSPY-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225433082 KSCQNDOBAIRRHF-DEOSSOPVSA-N 487.666 3.446 0 40 JGAB COc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc(OC)c1OC 225715998 YHHXZQNVAJUJDS-UHFFFAOYSA-N 452.554 3.148 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225883622 PBTBFKQYKNTARL-UHFFFAOYSA-N 489.594 3.029 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245229729 DVHSSXLNRGSYTM-QSGNWFJVSA-N 490.487 3.059 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230140 MFLATSYKHRFGFA-ZSTWQFLISA-N 470.547 3.071 0 40 JGAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3cccc(OCCN4CCCC4=O)c3)C2)n1 257331932 XUYINQPEMOCVBI-VWLOTQADSA-N 451.571 3.022 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1 408624366 STCFGANAWVEFNR-UHFFFAOYSA-N 470.422 3.099 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408656043 IIQYOUVZXZIYRO-DODAUVCRSA-N 462.502 3.416 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408703600 ULQQQTFVRBOBRN-DHZHZOJOSA-N 483.634 3.341 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@@H]1c1cccs1 408874608 CKZSEJHSGZZUMY-JKALPCAWSA-N 453.589 3.498 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(Cl)c(Cl)c2)cc1 409006113 MEBIIEHTDGXTPQ-UHFFFAOYSA-N 498.432 3.217 0 40 JGAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC 409246657 KHKNUDMHIQEPPM-CXUHLZMHSA-N 488.356 3.472 0 40 JGAB CN1CCN(C(=O)N2CCC[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 585966860 ABQREZZDHNWDPA-INIZCTEOSA-N 466.426 3.286 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 667155 IWAXQQDIKNNRFU-UHFFFAOYSA-N 463.603 3.447 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)c2cc(SC)ccc2Cl)cc(C(=O)OC)c1 2616724 AQCRDVWNONBKKN-UHFFFAOYSA-N 451.884 3.431 0 40 JGAB CC(C)[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2644996 SDUYUZBZYRTTOJ-LVMGUKCRSA-N 456.564 3.155 0 40 JGAB CCOc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)cc1 2793259 WMVXVIPZNCZWTJ-QGZVFWFLSA-N 498.638 3.418 0 40 JGAB CC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1 3209726 MATNZMVERJRARW-UHFFFAOYSA-N 456.351 3.099 0 40 JGAB COc1cc(OC)cc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1 3332254 OHUIBSKEGVHIJR-GFCCVEGCSA-N 454.401 3.023 0 40 JGAB COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(=O)sc3c2)cc1OC 3654010 XRYYRIDWJUCBJD-UHFFFAOYSA-N 472.500 3.302 0 40 JGAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NCCC(C)C)cc1 6134035 RQYZTDNLBAQLHN-GOSISDBHSA-N 482.560 3.067 0 40 JGAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)cc12 8707913 LTEHYPKEMMXAMI-MOPGFXCFSA-N 473.620 3.263 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1 8709551 NJFYGKWHTDJXND-LVXARBLLSA-N 465.550 3.311 0 40 JGAB O=C([C@@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1ccccc1)N1CCCC1 8734388 GRIHSDASGZENFK-NRFANRHFSA-N 487.603 3.305 0 40 JGAB O=C(CNC(=O)c1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8735203 FNSYWSPXAJOPBR-UHFFFAOYSA-N 494.411 3.382 0 40 JGAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21 8739391 BRBRZCNNNUKVTD-LWSSLDFYSA-N 479.471 3.301 0 40 JGAB Cc1ccccc1CN(C)C(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C 8745399 VUVMXFAPMRAECS-NRFANRHFSA-N 466.987 3.153 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9155047 NRKAWIWVJCDOQK-SFHVURJKSA-N 458.609 3.268 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)C2=O)c1 9171468 GSWJYRDMHNVEAZ-AREMUKBSSA-N 482.500 3.055 0 40 JGAB COc1cccc(OCc2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)n2N)c1 9365316 ZBUFYVKIHODCJA-UHFFFAOYSA-N 455.327 3.012 0 40 JGAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1 9412810 UKANIQDBMZCRKM-UHFFFAOYSA-N 478.818 3.297 0 40 JGAB C[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1ccc(Cl)cc1 9420548 OGYWIJLZXKRNRS-HNNXBMFYSA-N 453.930 3.316 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1 9438791 MWXXKWAIKRCRJV-UHFFFAOYSA-N 496.014 3.029 0 40 JGAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nc1N 9440187 WSQUSJYDLVHPHI-UHFFFAOYSA-N 493.756 3.470 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccccc2I)c1 9493185 FUCNYLKYPUHHMT-UHFFFAOYSA-N 461.350 3.350 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](c1ccccc1)N1CCc2ccccc21 9506949 VGMIYABUKGMYFO-VWLOTQADSA-N 477.586 3.450 0 40 JGAB COc1ccccc1CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(F)c(Cl)c1 9507887 UNLAAKVKNLRGHO-KRWDZBQOSA-N 460.980 3.204 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1Br 9512322 YILXGDONIQAYNK-QGZVFWFLSA-N 459.340 3.330 0 40 JGAB O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC=C(c2ccccc2)CC1 9529959 MRVYZKYRTCSLOV-LEWJYISDSA-N 453.589 3.296 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCC[C@H]2CCCC[C@@H]21 9534533 PHLZIIRBNTZCNB-RTWAWAEBSA-N 455.628 3.436 0 40 JGAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9539399 GLDRFFJEEXNFOP-GOSISDBHSA-N 490.482 3.034 0 40 JGAB Cc1ccccc1CNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 9699944 SEKTUBPAUVBJCD-UHFFFAOYSA-N 452.532 3.278 0 40 JGAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2Cc2ccco2)cc1 10021600 GFWOJGRHDSLMTG-SFHVURJKSA-N 488.635 3.279 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 10541889 XBFOXLGSXKHZFD-UHFFFAOYSA-N 495.395 3.056 0 40 JGAB COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c(OC)c1 12462126 WZRDVWGWQGJGBE-UHFFFAOYSA-N 451.508 3.165 0 40 JGAB biogenic,in-vitro Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](CC(C)C)C(=O)NC(C)(C)C)n2)o1 12476662 DNHUTKCBQKTXED-SFHVURJKSA-N 456.547 3.193 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 12684883 ADDLOLFJEGQUJI-UHFFFAOYSA-N 450.516 3.092 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2[nH]c(CSc3ncnc4sc5c(c34)CCC5)cc(=O)c12 12689615 KLIJYBWHGBCGND-CYBMUJFWSA-N 487.632 3.178 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)Cc2ccco2)cc1 12784483 WCNPUOALEFRMMR-UHFFFAOYSA-N 467.547 3.310 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1 12788921 UPAXJAMGLRMKRO-UHFFFAOYSA-N 473.776 3.363 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 12808939 ZOBFPKRANDJVNM-QZTJIDSGSA-N 457.596 3.284 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)N2CCCCC2)cc1 12812314 PRGIKDHRQWRUEN-LVXARBLLSA-N 496.633 3.342 0 40 JGAB COc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1S(=O)(=O)N1CCCCC1 12890453 DTPQFDLBNCJOEK-UHFFFAOYSA-N 473.551 3.197 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13005411 RRTZFCABJQILLG-HNNXBMFYSA-N 450.944 3.084 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccccn1 13567054 UVWGQZJSPUYEAX-UHFFFAOYSA-N 451.548 3.227 0 40 JGAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 13609954 XENVPRVOIWNVAC-XMMPIXPASA-N 481.618 3.408 0 40 JGAB COC[C@H](C)n1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 14069800 AUQRKGISZYCEMV-INIZCTEOSA-N 469.563 3.126 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14157390 PESZQYZVEUJBMK-RUZDIDTESA-N 461.474 3.004 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 17356607 AAFYTEKHSHCDCQ-FQEVSTJZSA-N 481.593 3.426 0 40 JGAB CN(C)C(=O)[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 17709296 AFXCDGAYWCWLDT-FQEVSTJZSA-N 498.523 3.479 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCCSc1ccccc1 18082771 JWKDHTKFYFUFOB-UHFFFAOYSA-N 457.415 3.416 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 19856476 XLPTVIXTZCIWDX-UHFFFAOYSA-N 481.574 3.281 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1-n1ccnc1C)S(C)(=O)=O 20483501 GSFGEGBIXFRPRJ-OAHLLOKOSA-N 476.986 3.314 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)Nc1ccc(Cl)cn1 21728524 XPAZZBSYWMDINL-MRXNPFEDSA-N 488.013 3.287 0 40 JGAB CCc1nc2sc([C@H](c3cccc(C(F)(F)F)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853795 ZDNISYKHGIZUHV-HNNXBMFYSA-N 453.490 3.364 0 40 JGAB COc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)c(OC)c1 23108973 GTTYMTUEMGSHBU-UHFFFAOYSA-N 481.534 3.369 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2)C[C@@H](C)O1 23738720 IDJPSPWAJSOEOE-ROKPMTFOSA-N 471.623 3.051 0 40 JGAB O=C1CCCc2[nH]c(=O)c(C(=O)N3CCN(Cc4csc(-c5ccc(F)cc5)n4)CC3)cc21 24921549 AJMLILFKMUZJFJ-UHFFFAOYSA-N 466.538 3.115 0 40 JGAB O=C(NC(=S)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccccc1Br 25325865 JLUXGOUSLWLMRZ-SFHVURJKSA-N 466.376 3.266 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 28693749 MVVDAUHYUCBODV-UNMCSNQZSA-N 450.938 3.141 0 40 JGAB O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccccc1C(F)(F)F 30937561 RYLFCFZBQGCGBH-HXUWFJFHSA-N 487.482 3.304 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)[C@H](NS(=O)(=O)c3ccccc3)C(C)C)CC2)c(OC)c1 32859734 NTRZDJAXNZCMPZ-XMMPIXPASA-N 488.606 3.331 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c1C 32865990 NVVWDYIAPUCRQV-UHFFFAOYSA-N 454.552 3.169 0 40 JGAB COC(=O)Cn1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 33631507 RPFKIFDCPQWSQP-GIJQJNRQSA-N 454.460 3.430 0 40 JGAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N([C@H]3CCC[C@@H](C)[C@H]3C)C2=O)cc(OC)c1OC 34377512 CIAZDMDMKCZFTF-BQVQDTKYSA-N 487.475 3.077 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1OCC 39570455 GFDKRZYXKSEPSE-CPJLOUKISA-N 469.538 3.137 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1Cl 44950093 RUHGUIPXPOMDRV-HNNXBMFYSA-N 476.986 3.314 0 40 JGAB COc1cc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc(OC)c1 46047326 XZTFMPMYCLSHLE-CYBMUJFWSA-N 469.498 3.156 0 40 JGAB COC(=O)CCCNC(=O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 62572080 JBXGLJZQZHJPRW-SANMLTNESA-N 488.028 3.133 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985302 CRRFCLLUAFVHFC-QFIPXVFZSA-N 454.504 3.299 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1 67218760 CZUXUNAXMYNJML-UHFFFAOYSA-N 481.505 3.477 0 40 JGAB COc1cc(/C=C/C(=O)NCCNS(=O)(=O)c2ccccc2)cc(Cl)c1OC(C)C 89887927 XDQLMSWUCJAIDT-MDZDMXLPSA-N 452.960 3.244 0 40 JGAB COC(=O)CC1CCN(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 96116127 LAJRWNJAUJELHW-UHFFFAOYSA-N 451.475 3.346 0 40 JGAB biogenic COc1ccc([C@@H](c2c(NC(C)=O)sc3c2CCCC3)N2CCN(CCO)CC2)cc1OC 96300449 DXHCFHXEKBBRJR-DEOSSOPVSA-N 473.639 3.302 0 40 JGAB Cc1ccc(-c2csc3ncn(NC(=O)CCN4C(=O)[C@H]5CCCC[C@H]5C4=O)c(=O)c23)cc1 102905324 PNWQYSBVKALDHO-CALCHBBNSA-N 464.547 3.069 0 40 JGAB COc1ccccc1[C@H](CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O)N1CCCC1 105535173 VCDDMTCDIRIOAN-HXOBKFHXSA-N 457.596 3.108 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 138911483 BHVDVZISVRNQCC-UHFFFAOYSA-N 473.334 3.298 0 40 JGAB C[C@H](OC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 211786585 FKRTXLMOZHWXCJ-OYHNWAKOSA-N 498.532 3.435 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222865194 BPMVTXLWYIVWHQ-QFIPXVFZSA-N 489.638 3.102 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)ccc1OC 223598721 PUXLBRTZERNQCU-UHFFFAOYSA-N 472.567 3.439 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc(OC)ccc3OC)S(C)(=O)=O)s2)cc1 224484406 SLWWRITUZFMDEY-ZDUSSCGKSA-N 492.579 3.024 0 40 JGAB COc1ccc(N(CCCC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1 225423605 NKAMTPCYOQCIBF-UHFFFAOYSA-N 459.612 3.207 0 40 JGAB COc1cc(C)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1C(C)C 225665366 ASKRBIXPGFAEEA-UHFFFAOYSA-N 462.568 3.409 0 40 JGAB S=C(NCc1ccccc1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225927684 OPXAJFDCTMTACH-UHFFFAOYSA-N 489.649 3.126 0 40 JGAB COc1ccc(-c2cc(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)N4C(C)=O)[nH]n2)c(OC)c1 257205284 AYJPIWFKFILGFP-VZYCYIEDSA-N 452.555 3.488 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260950983 JTLMMNDDAXNWAW-UWJYYQICSA-N 495.592 3.453 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 408626711 WAQKZCKRJJQLLP-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 408656349 NJXFBTHQFLYEDK-QGZVFWFLSA-N 471.941 3.140 0 40 JGAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2138704 JVOGWCJAKHSWQI-HXUWFJFHSA-N 496.903 3.313 0 40 JGAB biogenic COCCCNC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2262337 TZYHVXIJUBRRMN-UHFFFAOYSA-N 463.538 3.193 0 40 JGAB Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(c(=O)oc2c1)CCC3 2376545 ZZAPCAWZMLGOPR-UHFFFAOYSA-N 459.502 3.405 0 40 JGAB CC(=O)[C@@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 4436364 AYGNXWODYGPIQA-SZVBFZGTSA-N 450.442 3.411 0 40 JGAB CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1C)c1ccccc1 6546427 YTQRKKSLHYYUPJ-UHFFFAOYSA-N 457.531 3.255 0 40 JGAB C[C@H]1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)[C@]1(/C=C/c1ccccc1)C(=O)NC1CCCC1 8685811 WDLQCKPKDLLNOC-YDYCBHABSA-N 481.618 3.431 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1CCc1ccccc1 9089655 XFTBJBQROXESQF-VAVYLYDRSA-N 480.568 3.245 0 40 JGAB biogenic Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCCCCC1 9096759 SGXKRQPQLPRTIW-UHFFFAOYSA-N 479.624 3.062 0 40 JGAB CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 9253493 PQJUJNNDYWRLHE-GOSISDBHSA-N 456.974 3.403 0 40 JGAB COc1ccc(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)cc1S(=O)(=O)NC1CC1 9546704 NZJGFPPQDDHRAC-JOCHJYFZSA-N 460.552 3.034 0 40 JGAB CCN(C(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 9613325 RIHVDPBVWRMYGF-GOSISDBHSA-N 465.955 3.111 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)NCc1ccco1 9630779 YEOQWWRYRCNBRV-MDZDMXLPSA-N 456.886 3.069 0 40 JGAB COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(N3CCOCC3)n2)cc1OC 9708817 GIBIENWWZZQYSR-UHFFFAOYSA-N 468.514 3.230 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cc(C)ccc2C)cc1 9745786 CEMKVOZHVSFDJN-IBGZPJMESA-N 473.595 3.000 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1 9753407 UUMRYPQVZINCJK-UHFFFAOYSA-N 484.578 3.314 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9819856 JDICSJAGJFIXOI-UHFFFAOYSA-N 477.577 3.278 0 40 JGAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2cc(Cl)ccc23)cc1C 9830005 YAAOTPPOPLMIPL-UHFFFAOYSA-N 457.943 3.217 0 40 JGAB O=C(NCCCn1cnc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9950326 IZOFYXPRQKWPGL-UHFFFAOYSA-N 492.557 3.428 0 40 JGAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N1 10232244 FYXQQASOHBSRKL-IBGZPJMESA-N 462.466 3.204 0 40 JGAB COc1cccc(-c2nnc(O)c3c2[C@H](c2cccc(Br)c2)n2nnnc2N3)c1 10297068 KRAZYENEIRSIIA-KRWDZBQOSA-N 452.272 3.302 0 40 JGAB Cn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 10385899 UJWMJJAWWRGICB-UHFFFAOYSA-N 499.390 3.220 0 40 JGAB CS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 10386639 GHWGPCKKGQCRAP-UHFFFAOYSA-N 456.973 3.170 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 10441552 BOIPGTINCCTMBJ-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10860534 JMASBSCBIIHBBS-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB COc1cc(NC(=O)CCNC(=O)N2CCc3c([nH]c4ccccc34)C2)cc(OC)c1OC 12296383 VOELFYYDBOWSDF-UHFFFAOYSA-N 452.511 3.290 0 40 JGAB biogenic COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)c1 12420071 XMYOFVCPGIUOFL-UHFFFAOYSA-N 451.504 3.263 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C)C(=O)NC3CCCC3)n2)cc1 12701411 ZCOHLVUNZHGROO-QGZVFWFLSA-N 450.518 3.268 0 40 JGAB O=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12916132 LDAWROOBHDWGJP-FQEVSTJZSA-N 495.626 3.453 0 40 JGAB CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccccc1 13031907 FEDUOYVPYGPGIN-UHFFFAOYSA-N 455.624 3.313 0 40 JGAB CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13085222 ZSZNECRXDBLOQM-OAQYLSRUSA-N 460.937 3.339 0 40 JGAB COc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(I)c1OC(C)=O 13924552 FYNBWEVBJLIRNA-GHXNOFRVSA-N 453.188 3.163 0 40 JGAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccnc2)N3)cc1 15304619 IXQRKQWICHGALL-UHFFFAOYSA-N 485.344 3.122 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 16479800 GWDHUSVWCODFDX-UHFFFAOYSA-N 463.603 3.222 0 40 JGAB CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(SC)c2)c1=O 17286141 YPODYZTWRFAMCJ-UHFFFAOYSA-N 482.606 3.220 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1 17909102 KTTZFJVLPQDPOF-UHFFFAOYSA-N 474.561 3.259 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(Cl)cc4)no3)N(C)C2)cc1 20464173 JVPVRXKYXJVAAS-HKUYNNGSSA-N 475.958 3.072 0 40 JGAB biogenic,in-vitro O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(CCOc2ccccc2)CC1 21925875 FJXSZYMJMHRMJN-UHFFFAOYSA-N 465.575 3.324 0 40 JGAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)cc1F 22306026 CAMRGGWFCVXWLJ-YCRPNKLZSA-N 462.543 3.458 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C[C@H](C)O1 22433245 CTEKXSYCBPCHGZ-IRXDYDNUSA-N 463.575 3.244 0 40 JGAB CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853691 VUZBEZISEMBOCB-SFHVURJKSA-N 460.556 3.050 0 40 JGAB COc1cccc([C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)N(C)C)c1 23236801 IXFVOYFNWUGEMA-RTWAWAEBSA-N 468.019 3.071 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)C(C)C)c1C 24203078 MZIGYCPITPAHRE-IBGZPJMESA-N 477.608 3.036 0 40 JGAB O=c1c2ccccc2ccn1CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 24528437 CXYUJCHEHKFEPF-UHFFFAOYSA-N 496.814 3.381 0 40 JGAB CCOc1ccc(NC(=O)NC(=O)COC(=O)CSc2cnc3ccccc3n2)cc1OCC 24982191 ORUWBSHFINXHEB-UHFFFAOYSA-N 484.534 3.411 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc2c(c1)OCCO2 25155041 OPUDBJMRYOSYIR-WBVHZDCISA-N 464.971 3.389 0 40 JGAB CCCn1c(CCC(=O)NCc2ccccc2OC(F)(F)F)nc2cc(S(N)(=O)=O)ccc21 28688422 JIUMOOTZNDGGQG-UHFFFAOYSA-N 484.500 3.241 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1OC 30862151 VDIXCELAXKHQPZ-UHFFFAOYSA-N 466.987 3.215 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 30981577 SHSYAPWGBCOOGM-INIZCTEOSA-N 490.383 3.393 0 40 JGAB COc1cc2ncn(CCCC(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)c(=O)c2cc1OC 32860364 RAEAALFIZZGQLE-QGZVFWFLSA-N 479.533 3.105 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCO2 32889230 PYRLYSLQLQDXMB-SUMWQHHRSA-N 471.000 3.346 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)cnc2c1 33301642 ULZRMYCQMZGGMJ-UHFFFAOYSA-N 467.595 3.190 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c(Oc3cccc(C)c3C)nccn2c1=O 33308983 MYANHJITVJQOGR-UHFFFAOYSA-N 461.478 3.116 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n1)CC2 33325593 HTLFFQKKRGAFBD-OAQYLSRUSA-N 495.601 3.434 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6)=NO[C@H]45)[C@H]3C2=O)cc1 33821769 GYWCBKGWZDIYAC-MGKGBGQOSA-N 450.878 3.440 0 40 JGAB CC(C)Cn1cnc2nc(COc3ccccc3NC(=O)COc3ccccc3F)cc(=O)n21 41076920 USRGCQLVEZGDQS-UHFFFAOYSA-N 465.485 3.283 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318510 HEIAMPWGPXJPLN-VWLOTQADSA-N 476.577 3.191 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCc1ccc(Cl)cc1 57494026 PCIZNLIXOSQXMJ-UHFFFAOYSA-N 459.980 3.499 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1 57671784 MTXKLFADNRPEMS-HSZRJFAPSA-N 486.617 3.461 0 40 JGAB Cn1nc(CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O 57836227 KUEXYNOOTVZDLB-UHFFFAOYSA-N 467.573 3.437 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 62734738 HYMZGAAMWXPVHQ-KRWDZBQOSA-N 498.571 3.413 0 40 JGAB Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cccc(OCc3ccccn3)c2)o1 96224316 CFZNKDOQERVOTC-OAQYLSRUSA-N 450.491 3.009 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2c(Cl)cccc2Cl)n(C)c1=O 96306516 PXUWJSPRHJCQOO-UHFFFAOYSA-N 469.332 3.165 0 40 JGAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC(C)C)cc5)no4)[C@@H]3C2=O)c1 97931213 PQSKPXSHRWDPBN-SFTDATJTSA-N 492.492 3.034 0 40 JGAB Cc1ccc2cc(C(=O)NC3CCN([C@@H]4CC(=O)N(Cc5ccccc5)C4=O)CC3)c(C)nc2c1 100836957 OROBDSBOSGJSBH-RUZDIDTESA-N 470.573 3.374 0 40 JGAB COCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100872984 NGTVUQUDKXNLKN-LCUIJRPUSA-N 481.599 3.256 0 40 JGAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CCCCN1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O 100930337 BEIAENSLZTZUMP-FNZWTVRRSA-N 455.599 3.124 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C(C(=O)Nc1ccccc1)=NN2c1ccc(C)cc1 100936695 CCASYAKZECJIEJ-GMAHTHKFSA-N 454.486 3.377 0 40 JGAB COCCCn1c(SCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 103065937 PGGFLRNRTDTATD-VIPLHTEESA-N 487.622 3.253 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1 138527156 SGANBZNHNWUPQO-QFIPXVFZSA-N 485.540 3.189 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(I)cc1 222436379 PNXBCHJLYPGSAM-HNNXBMFYSA-N 466.319 3.142 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224443328 ZHTYWMLDKYCGTC-GOSISDBHSA-N 452.960 3.388 0 40 JGAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c1 224692370 ZTIHCCLXURJQJO-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224816954 AGADRGZSEKKDIK-UHFFFAOYSA-N 476.595 3.152 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(OC(C)C)c(OC)c1 224817348 CSFQXUMZSQUXDI-FQEVSTJZSA-N 464.584 3.352 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 224868313 OVHOEJFNUKRMOW-HOTGVXAUSA-N 450.557 3.134 0 40 JGAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NC(=O)COC)c1 225292088 ASTRVXANWSIRSJ-RPWUZVMVSA-N 495.605 3.300 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225542063 KSXWOQGYXLHIRB-DSNGMDLFSA-N 487.600 3.022 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225681946 VNJJRMDMFFKFGJ-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB CN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 257256137 KKFUJIVSTMUNBK-XMMPIXPASA-N 457.582 3.066 0 40 JGAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)NCCOc2ccccc2)cc1 257257970 KRVVPGMUNKHLND-FXSPECFOSA-N 451.567 3.065 0 40 JGAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)COc2cccc(F)c2)C1)N1CCOCC1 257271842 MZZKVXYWHYQNHE-SANMLTNESA-N 488.531 3.280 0 40 JGAB Cc1ccc(C(=O)O)c(OCC(=O)N(CCCN2CCOCC2)Cc2cccc(Cl)c2)c1 257332873 XZCVBFUCHWDYLQ-UHFFFAOYSA-N 460.958 3.477 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261018756 ICVHQEFTIBPMGH-GOSISDBHSA-N 491.629 3.486 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(Cl)c2Cl)cc1 408549378 YOYMIEGQVSIKHH-UHFFFAOYSA-N 484.405 3.221 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408642107 NTXUZLLKZJBZOZ-IWMITWMQSA-N 450.466 3.464 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408650534 BJTAEMIHJCSYNU-AWEZNQCLSA-N 478.332 3.231 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408664232 OFRKABFOIXNFEE-APLOIQSGSA-N 458.514 3.489 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1 409035782 KEZBLFJESJXJLS-UBXANZILSA-N 452.532 3.179 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCc2ccccc2C1 409133458 KYNKOMXTSRANRG-UHFFFAOYSA-N 450.560 3.171 0 40 JGAB CC(=O)N1CCC(C(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)CC1 643559558 RTUPIOFNCAQMDT-SANMLTNESA-N 455.599 3.237 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)CCc3cnn(C)c3)C2)C1=O 643561384 HZLCOGSULVKCSN-SANMLTNESA-N 452.599 3.225 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1 857555 PILUTESSOCFXSV-CVGPFBNFSA-N 457.555 3.290 0 40 JGAB Cc1cc(I)ccc1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 861973 XXYBVLCEZVKIBJ-SJLPKXTDSA-N 480.302 3.310 0 40 JGAB O=C(NC1CCCCC1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334807 JWMZGARGSJIOHI-INIZCTEOSA-N 469.977 3.438 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)OCc1ccccc1 2139898 IVQRYWBHHHEZBK-RBZQAINGSA-N 471.557 3.332 0 40 JGAB biogenic COc1cc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 2417190 RNQYKZGEHCEUSY-IBGZPJMESA-N 487.818 3.315 0 40 JGAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(N3CCOCC3)cc1)CCCC2 3304100 ONPXDTIWJOMKPH-UHFFFAOYSA-N 457.552 3.217 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 3428026 YCJHGPGRLNCIJB-UHFFFAOYSA-N 495.488 3.076 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134329 VHUHEOIBSSVPPR-GOSISDBHSA-N 487.607 3.142 0 40 JGAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NCCC(C)C)cc1 6134358 CBMCHSIKRVNVLS-KRWDZBQOSA-N 468.533 3.072 0 40 JGAB C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1 8709846 HJCHNVVCNLARHB-ZDUSSCGKSA-N 450.370 3.021 0 40 JGAB CCOCCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(CCOC)C(=S)N[C@H]2c1ccccc1 8877914 BUXSRUSCZFRVCZ-GOTSBHOMSA-N 480.634 3.333 0 40 JGAB CC(C)[C@H]1C(O)=Nc2ccccc2N1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 9170178 AKNIFCHLBIULSW-CVAIRZPRSA-N 452.511 3.029 0 40 JGAB biogenic Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4C[C@@H](C)O[C@H](C)C4)nnc23)c(C)c1 9285591 NMVQQKQFAXWOKU-QZTJIDSGSA-N 477.590 3.378 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 9465463 QNPRKEWMQKSZHD-UHFFFAOYSA-N 488.591 3.105 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)N1CCCC1 9602861 KZTZPQQAPKXKLX-UHFFFAOYSA-N 457.499 3.494 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1Cl 9765728 IQDYTKGEQIROEW-CQSZACIVSA-N 457.914 3.241 0 40 JGAB CC1CCN(Cc2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)CC1 9783143 NAWZHSULSZCHSR-ROUUACIJSA-N 492.667 3.425 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCOC)c1 9934203 LDVVSCNVGCQODW-LJQANCHMSA-N 473.913 3.329 0 40 JGAB N#Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 9974188 YDWRXJCFUMRTDE-SFTDATJTSA-N 458.426 3.033 0 40 JGAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)NCc1ccccc1 10041180 JDUOVQZQESLQAJ-ACCUITESSA-N 495.605 3.053 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(F)cc2)cc1 10111228 SSAHAYGPBFEBSP-UHFFFAOYSA-N 477.602 3.412 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 11336670 IPJXQGVXCQKIPA-QRFRQXIXSA-N 450.601 3.410 0 40 JGAB Cc1ccc(NCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCCC1 11549727 HNOVDUNYUNIWRO-UHFFFAOYSA-N 470.595 3.112 0 40 JGAB CC(C)(C)c1ccccc1NC(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031328 KLXHOLSAPZBHLR-HNNXBMFYSA-N 453.557 3.336 0 40 JGAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12555761 TUYWVZBGMZMFOD-UHFFFAOYSA-N 462.984 3.335 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 12561034 MKOPCKHXUYUVQL-UHFFFAOYSA-N 475.386 3.189 0 40 JGAB O=S(=O)(c1ccccc1Br)N1CCN(CCOc2ccccc2Cl)CC1 12793329 CBYYLGXNBYNLMO-UHFFFAOYSA-N 459.793 3.488 0 40 JGAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 12810304 HDWMCBFJVTYUIA-UHFFFAOYSA-N 457.596 3.380 0 40 JGAB COc1ccc(CNc2nnc(SCC(=O)NCCOc3ccccc3OC)s2)cc1 12918208 WHKAYYPQEKRDRW-UHFFFAOYSA-N 460.581 3.455 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 13041792 CEASTWOEQPVJAG-UHFFFAOYSA-N 475.611 3.332 0 40 JGAB Cc1sc2nc(-c3cccc(NC(=O)CN4CCC(C(=O)N(C)C)CC4)c3)[nH]c(=O)c2c1C 13101674 FLSGKCBYSSDWBR-UHFFFAOYSA-N 467.595 3.007 0 40 JGAB COc1cc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 13505094 VQONFOKMVDWSDK-DEOSSOPVSA-N 490.564 3.252 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3cccc4ccccc34)CC2)cc1 13608778 FMCBBKFSUOGJFT-UHFFFAOYSA-N 495.601 3.394 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 14071366 JUKUWXALWBYPSU-WIYYLYMNSA-N 477.652 3.115 0 40 JGAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14165291 DCJHKNMWZQZJTH-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB CCOc1c(Br)cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1OC 14696676 RRCQZALQRSOTJQ-UHFFFAOYSA-N 487.372 3.368 0 40 JGAB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2nonc12 15162911 WHVFUCFROHVYEX-UHFFFAOYSA-N 491.835 3.314 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 15383367 CCAAEHGGMFRTAA-UHFFFAOYSA-N 466.847 3.089 0 40 JGAB COc1ccc(-c2nc(Cn3c(=O)n(C[C@H]4CCCO4)c(=O)c4ccccc43)c(C)o2)cc1OC 15829306 QJSUODXOTAIJAG-GOSISDBHSA-N 477.517 3.371 0 40 JGAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc5c(c4)OCO5)nc32)cc1 16839221 QALAOVNUGPQZAA-UHFFFAOYSA-N 469.461 3.305 0 40 JGAB Cc1cccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1 17057899 GPAMLTFJKDXRNC-PDGQHHTCSA-N 457.939 3.231 0 40 JGAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(F)cc2)c2cccnc2)ccc1F 19797345 GRXPEVYHJFWGBT-HXUWFJFHSA-N 452.504 3.162 0 40 JGAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccccc1 19818023 KNLLJRMVAQWKLZ-LOSJGSFVSA-N 482.584 3.410 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19930768 YZOWZLXWEMCZPB-UHFFFAOYSA-N 481.540 3.428 0 40 JGAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308836 LYDNFHFWZAMDRY-JOCHJYFZSA-N 484.936 3.341 0 40 JGAB O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)Nc1ccccc1F 20569319 AQHMQCFZSUXXQJ-UHFFFAOYSA-N 451.498 3.114 0 40 JGAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NCC(C)(C)N4CCOCC4)n3C)cc2C1 22090327 IPBUPSWNGKONDP-INIZCTEOSA-N 477.700 3.378 0 40 JGAB COc1ccccc1CNC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231307 ISJZYVHDTJNTGB-UHFFFAOYSA-N 454.548 3.357 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1ccc(F)cc1 23074923 DTJQVNPIEIROEG-AWEZNQCLSA-N 459.499 3.491 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nc4ccccc4c(=O)n3CCCO)ccc21 24535197 RUCCRGCMSKMMIL-OAHLLOKOSA-N 451.548 3.051 0 40 JGAB CC1(C)[C@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CCN1CCOCC1 24979947 IRZBCIOKWMCQRV-NRFANRHFSA-N 453.543 3.289 0 40 JGAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccccc21 26112846 LABLNPWQWHRBEN-QFIPXVFZSA-N 471.579 3.259 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 30063546 ABIHYPVOYJMOKC-UHFFFAOYSA-N 469.563 3.139 0 40 JGAB Cc1cc(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccc(S(=O)(=O)N(C)C)cc12 33087809 VURJOHMLYXFHPR-UHFFFAOYSA-N 459.549 3.253 0 40 JGAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1 36392476 BHRZBBZIKYIPJL-UHFFFAOYSA-N 468.561 3.421 0 40 JGAB COc1ccc(NC(=O)CC[C@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 36601704 YUNWCQAUOUQLOA-HXUWFJFHSA-N 450.495 3.271 0 40 JGAB biogenic COc1ccc(CNC(=O)CSc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)cc1 38487032 QLAGSNRMJYTPKG-UHFFFAOYSA-N 474.546 3.470 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2cc(N3CCN(c4ccccc4OC)CC3)ncn2)c1 49006769 HVNGQKLJPMJXFK-UHFFFAOYSA-N 493.589 3.329 0 40 JGAB CC(C)CN1C(=O)N(CC(C)C)C(=O)C2(Cc3c(Cl)cccc3N3CCN(C)C[C@H]32)C1=O 57120930 PFWDFFCUTFIMNJ-FQEVSTJZSA-N 461.006 3.106 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)O2 64988715 NORLSVZAKMSVPJ-FQEVSTJZSA-N 459.568 3.079 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(=O)OC)cc3)c2=O)c1 67207183 BRHBYVIUAVFJBB-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Br 102647732 JBYUYUBRTHGVIE-TUVASFSCSA-N 454.683 3.153 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222433293 MSGLKCMVKIMOOH-IBGZPJMESA-N 459.612 3.048 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223096379 UZFUAKROOWYAEW-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1 223106802 WNTYLFSRGKEIOZ-UHFFFAOYSA-N 466.585 3.450 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223538606 KYLPOUZFCWZHIB-LJQANCHMSA-N 459.612 3.129 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223541740 SAPJHZQEJKWIMA-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223652518 HAIKVINZJSVOCB-HXUWFJFHSA-N 473.639 3.438 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223884020 FJZKOSOPYYIZES-KRWDZBQOSA-N 493.576 3.207 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224129587 KQBMEWJCQZFZDK-DEOSSOPVSA-N 481.618 3.404 0 40 JGAB CCOc1cccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 224523916 ZOFUXVFOYXRMBN-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCCCC2)c1 224700190 KKSXBWSCGXCHRO-LJQANCHMSA-N 459.612 3.152 0 40 JGAB COc1ccc(C)cc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224763694 DOSOBODKERKAHU-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 225259714 RHALVMHXAXJYOJ-SNVBAGLBSA-N 450.558 3.358 0 40 JGAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(OC)cc1)S(C)(=O)=O 225282740 VTNKCURDPCDNPK-JOCHJYFZSA-N 460.596 3.104 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1N1C(=O)CCC1=O 225567237 PKSOPRALPNUSGP-UHFFFAOYSA-N 468.984 3.214 0 40 JGAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1 225823799 DHBXTNQFRDTZON-UHFFFAOYSA-N 454.643 3.467 0 40 JGAB COC(=O)[C@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1 226008565 IFPBWENEAFRKLH-JOCHJYFZSA-N 490.553 3.116 0 40 JGAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 257233029 GNKNOBLRVGRZCX-HXUWFJFHSA-N 458.914 3.344 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)c4cccc(Cl)c4)C3)n2)[nH]n1 257263913 LRZLHDKWUZKHGA-GOSISDBHSA-N 495.031 3.362 0 40 JGAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3CC(=O)N3CC(=O)Nc4ccccc43)O[C@H]21 257269970 MSFWKFYYGWPAGU-DNBVQBCISA-N 477.561 3.372 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260787326 MHARGSJOBDBHTA-HXUWFJFHSA-N 471.623 3.237 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 409159173 VCMNYUQPTJDQCK-RQZCQDPDSA-N 476.894 3.487 0 40 JGAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)cc1 409220157 YRYSBIUFNSXSKB-XDHOZWIPSA-N 463.421 3.404 0 40 JGAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C1=O 409248687 HZFHFPDXXUPEFY-MDWZMJQESA-N 490.148 3.456 0 40 JGAB CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(NC(=O)[C@H]2CCCO2)c1 516352178 JIAHJJSQGPNBRB-BJKOFHAPSA-N 476.577 3.285 0 40 JGAB O=C1CC[C@@H](C(=O)N2CCN([C@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)n2cccc21 557247812 WJDPEGOIAAOWPA-AHWVRZQESA-N 470.573 3.208 0 40 JGAB CCn1cc(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cn1 643550665 FFLYZPVTGDKDOZ-IRLDBZIGSA-N 460.600 3.150 0 40 JGAB O=C(COc1cccc(CO)c1)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 643555725 AWVIDPJBHGRXKU-UHFFFAOYSA-N 480.605 3.478 0 40 JGAB CCO/C([O])=C(/CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 1560406769 ZKEQHJCMYBRZTA-SFHVURJKSA-N 451.543 3.314 0 40 JGAB CC(C)(C)N1C[C@@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3C2=O)CC1=O 1616044610 HZWBFXUSOQFXID-PZJWPPBQSA-N 453.970 3.423 0 40 JGAB CCn1c(SC[C@H]2NS(=O)(=O)N=C3CCCCCN32)nnc1-c1ccc(Cl)cc1 2643772 RJBTUWOXTFSCJL-INIZCTEOSA-N 455.009 3.159 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2 2690374 PITSDHUYFNZXQY-UHFFFAOYSA-N 476.510 3.244 0 40 JGAB C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1 3249685 WKVOWCSYCFBTTD-GPZRYRNASA-N 468.531 3.192 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399882 DQDLQTAZXHYRHW-UQBPGWFLSA-N 491.523 3.229 0 40 JGAB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 8437212 RFPJTLHWJSOZOQ-QHCPKHFHSA-N 493.564 3.465 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(OC)cc2)cn3CC)CC1 8596762 RABNZIHATCEBDK-UHFFFAOYSA-N 473.570 3.144 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4F)c3)nc2s1 8607587 JWZPFMAYSGDEHU-UHFFFAOYSA-N 482.493 3.227 0 40 JGAB COc1cc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc(OC)c1OC 9191093 HANJVOIHESZELO-LJQANCHMSA-N 495.576 3.251 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 9281947 MOHFQPPRBKPQLG-NCYKPQTJSA-N 481.867 3.001 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)CC1 9614735 INAMHIABVJTNMI-HXUWFJFHSA-N 487.597 3.276 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(N3CCCCC3)n1-c1ccccc1)n2C 9685471 DIXYCLWTDZOFGG-UHFFFAOYSA-N 494.625 3.087 0 40 JGAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NC(=O)c1ccco1 9799164 FYHXPERZFGKYBP-UHFFFAOYSA-N 467.547 3.128 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2cccc(Cl)c2)c(C)c1 9806313 UAFSNASEZZTNAP-IBGZPJMESA-N 463.987 3.173 0 40 JGAB CCOC(=O)C1=C(COC(=O)C(C)(C)c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 9835210 XUBGHQJCEBRGET-NRFANRHFSA-N 452.507 3.387 0 40 JGAB Cc1ccc(NC(=O)CN(Cc2ccco2)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1 9862990 LPRYKNZGXFZZSI-UHFFFAOYSA-N 489.619 3.311 0 40 JGAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CCN(c5ncccn5)CC4)n3C)cc2C1 9869443 ZYLHHMCPKMSIJJ-INIZCTEOSA-N 483.667 3.289 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CCOc2ccc(Br)cc2)C1=O 9871799 WEHBDVOGNIATTI-NRFANRHFSA-N 461.312 3.456 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9948967 TZNFSTAFYSOYSX-UHFFFAOYSA-N 481.530 3.305 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1 10611261 MIHORAZSXZROSS-FQEVSTJZSA-N 450.495 3.067 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccc(F)c1 12578325 WMAXBGKSMKQGEL-OAQYLSRUSA-N 492.523 3.144 0 40 JGAB COc1ccc(CCNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1OC 12905453 UZXRAIHKDVOJJM-UHFFFAOYSA-N 473.620 3.473 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@H](C)N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)[nH]c(=O)c23)C1 12940923 IJQWICQDFCNXNP-GJZGRUSLSA-N 490.626 3.316 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 13117500 OWXFDFZDOVNEDN-IBGZPJMESA-N 493.585 3.451 0 40 JGAB COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)NCc1ccccc1N 13576649 JSCKGGIGQGZNQM-BKUYFWCQSA-N 461.518 3.382 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(CCO)cc2)cn3C2CC2)CC1 13684680 MPGXRPLMCQQEJV-UHFFFAOYSA-N 478.568 3.405 0 40 JGAB O=C(NCCN1CCN(C(=O)c2cccc(Br)c2)CC1)c1cccc(Br)c1 13987715 XRZVFMHDTAHYJV-UHFFFAOYSA-N 495.215 3.399 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)c2cccc(Br)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 14119053 ASUOMQUKEKDPDH-UHFFFAOYSA-N 495.333 3.370 0 40 JGAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nc2ccccc2s1 15019767 YHVBXUOFKDMQMV-UHFFFAOYSA-N 488.620 3.122 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 15815145 JHCPFJKNBZSRBC-JXFKEZNVSA-N 451.523 3.137 0 40 JGAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)N3CCOCC3)cccc12 16322417 GICQXJRKKTZEPD-GOSISDBHSA-N 497.573 3.114 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cc(C)ccc1OC 16678310 BNYHUSZQTICADJ-UHFFFAOYSA-N 499.555 3.382 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 20097808 NOUNPQIQUFMPSG-UMSFTDKQSA-N 487.597 3.303 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1 20193871 CSQSNFZCKLCCDW-UHFFFAOYSA-N 477.587 3.214 0 40 JGAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@H]2[C@@H]1C 20467136 WHAPFBITOWKGKL-JZCCEULGSA-N 450.645 3.345 0 40 JGAB biogenic,in-vitro Cc1cc(C)cc(OCCN(C)C(=O)CCNS(=O)(=O)c2ccccc2Br)c1 21962047 JVCZGXJLDJPDGS-UHFFFAOYSA-N 469.401 3.272 0 40 JGAB C[C@@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22362022 GDQWIUQAFKRDBZ-GFCCVEGCSA-N 479.407 3.040 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)c1 22416575 RIQZHHHQEOKIQE-UHFFFAOYSA-N 450.944 3.031 0 40 JGAB Cc1nn(C)cc1[C@H]1[C@@H](C(=O)Nc2ccccc2)C(=O)C[C@@](C)(O)[C@@H]1C(=O)Nc1ccccc1 22568003 RJSKIOMTTOVWKD-TUGCOKMYSA-N 460.534 3.046 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)C1 22790274 GLQQZFVSLMBNRH-KYTVRQNUSA-N 486.657 3.215 0 40 JGAB CCc1ccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 22914679 GFBMIKMINGODOP-HSZRJFAPSA-N 487.600 3.056 0 40 JGAB Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929127 OORVGYDEFHRALR-AREMUKBSSA-N 486.551 3.496 0 40 JGAB CCOC(=O)Cc1nnc(SCC(=O)Nc2cc(C)ccc2OC)n1Cc1ccccc1 24716143 QCQNHZJAFTUMGJ-UHFFFAOYSA-N 454.552 3.480 0 40 JGAB COc1ccc(NC(=O)N(O)[C@H]2N(CCN3CCOCC3)C(=S)SC2(C)C)cc1Cl 24983686 KKISDJKEGCTDMU-MRXNPFEDSA-N 475.036 3.342 0 40 JGAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)CC1 26108741 XVEBWMLYHQBMAQ-UHFFFAOYSA-N 491.437 3.337 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)c1cc(Cl)c2c(c1)OCO2 31777900 SQRZGEPILXFUIA-FQEVSTJZSA-N 452.898 3.185 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2C)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640340 KSEQBTFXXSAIPS-AEFFLSMTSA-N 480.011 3.371 0 40 JGAB C[C@@H](C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)n1c(=O)oc2ccccc21 32899843 VJZOMNDFXJCHDE-NWDGAFQWSA-N 477.395 3.091 0 40 JGAB O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(C/C=C/c2ccccc2)CC1 33325404 AJWNOELXWYMPHM-VPVJOJIASA-N 496.658 3.442 0 40 JGAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)nn12 35877040 NCULMSYUEAHMOS-UHFFFAOYSA-N 464.595 3.142 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2CCN(c3ccccc3Cl)CC2)c1 36724941 JGCROFLJJNVBNY-UHFFFAOYSA-N 485.437 3.395 0 40 JGAB CC[C@@H](C)NC(=O)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 40121969 WYKBUKIDEWGPSB-YLJYHZDGSA-N 475.586 3.071 0 40 JGAB COc1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1OC 44840935 KQPXHAUBQFWYSC-UHFFFAOYSA-N 480.892 3.458 0 40 JGAB COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414930 BAUJNGHCDKXJBL-LJQANCHMSA-N 478.977 3.110 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(F)c3)c2=O)c1 57426890 XNCUBUMBPPBLES-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB Cc1cc2nn(CC(=O)N(C)c3cccc(Cl)c3)c(=O)n2c(N2CCc3ccccc3C2)n1 57506029 ZGVBSIJLPYUHEQ-UHFFFAOYSA-N 462.941 3.079 0 40 JGAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)C[C@@H](C)O1 72280744 MWIIUSLYGVFDMM-HZPDHXFCSA-N 458.540 3.055 0 40 JGAB CCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)N4C[C@H](C)O[C@H](C)C4)CC3)c2c1C 84795581 FVVGGNJYGZZTCB-OKILXGFUSA-N 460.600 3.337 0 40 JGAB COC(=O)c1nc(NC(=O)CN2C=Cc3cc(OC)c(OC)cc3CC2=O)sc1CC(C)C 95926457 QRULXMUYYKMHHL-UHFFFAOYSA-N 473.551 3.140 0 40 JGAB biogenic O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]21)Nc1ccc(Cl)cc1Cl 100032975 VMSKQADEBYZSIS-JKSUJKDBSA-N 454.220 3.204 0 40 JGAB Cc1cc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br 115936103 NUWPCFVXJMANOO-CQSZACIVSA-N 483.384 3.172 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1I 216235371 SEBJAWARLQYSKQ-UHFFFAOYSA-N 474.320 3.239 0 40 JGAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223048040 JYNYLLRVYPGAQD-ZEQRLZLVSA-N 471.671 3.231 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223529033 QLZNKAWXGXRGKJ-NRFANRHFSA-N 473.639 3.137 0 40 JGAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cccc(OC)c1)S(C)(=O)=O 224631384 JGXHGLVLDLVIFV-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225113602 MUIRCOBSYIWFQF-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 225513491 DZNHGYWLXNKLKI-IBGZPJMESA-N 457.596 3.199 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225515641 XSQHVTRWAPMPEV-LJQANCHMSA-N 454.552 3.104 0 40 JGAB CCOC(=O)COc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cc1 225923568 NWMVDZQUBRRGQC-UHFFFAOYSA-N 486.949 3.258 0 40 JGAB Cc1ccccc1NC(=O)COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O 256055333 CBSMTPYVQFNVAU-STZFKDTASA-N 469.526 3.087 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4cccc(Cl)c4)C3)n2)[nH]n1 257263914 LRZLHDKWUZKHGA-SFHVURJKSA-N 495.031 3.362 0 40 JGAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CC3(CC(=O)O)CCCC3)C2)c2cnccc2n1 257338463 YXMSUHHCTKWZMH-RUZDIDTESA-N 454.571 3.153 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@H]1c1cccc(OC)c1 408865067 ALZIGNVDBMLBBB-CVGPFBNFSA-N 477.586 3.445 0 40 JGAB CC(=O)N[C@H](CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccs1 505965117 SDKISAUHHPMUST-MRXNPFEDSA-N 478.621 3.348 0 40 JGAB Cc1ccc(-c2csc3ncn(CCC(=O)N4CCN(C(=O)c5ccccn5)CC4)c(=O)c23)cc1 521342695 TWRYICKPACXCQP-UHFFFAOYSA-N 487.585 3.203 0 40 JGAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4cccn4)c3)CC[C@@H]2O)c1 585281626 NNMADHZSUDJQQE-DQEYMECFSA-N 471.985 3.301 0 40 JGAB O=C(COc1ccc2c(c1)CCCC2)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556531 LKOQDOXETDQZCQ-GDLZYMKVSA-N 492.616 3.463 0 40 JGAB CNC(=O)C12CCCCN(C(=O)COc3ccccc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574099 BUHNHBUKQOHUSI-UHFFFAOYSA-N 493.604 3.125 0 40 JGAB NS(=O)(=O)c1cc(C(=O)Nc2cccc(C[S@@](=O)c3ccccc3)c2)cc2c1CCC2 1629216682 YDQQDMVQRSMNFT-SSEXGKCCSA-N 454.573 3.383 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913720 XCQLQROEDRBPDW-UHFFFAOYSA-N 477.542 3.409 0 40 JGAB CCOC(=O)N1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(N)c(=O)c23)C1 2181027 OIUBAKOLWWRKER-UHFFFAOYSA-N 478.983 3.315 0 40 JGAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccccc1 3228577 HUJHZEHGRYJLGJ-UHFFFAOYSA-N 464.543 3.253 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)cc(Cl)c1 3239972 UMNGWNGHENOXRW-ZZXKWVIFSA-N 499.372 3.209 0 40 JGAB O=C1CN(C(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c2ccccc2N1 3279559 WGXFDJTYIBYXJL-UHFFFAOYSA-N 482.525 3.111 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 3595191 ZJYOHTOJEOUUIS-FQEVSTJZSA-N 450.278 3.186 0 40 JGAB CCNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)c(Cl)c3)C2=O)c1 8767048 PFWLXBKWCKPFAA-NRFANRHFSA-N 463.321 3.149 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccoc1C 8895945 XKGSBEBGFKTJIU-UHFFFAOYSA-N 475.596 3.382 0 40 JGAB CSCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 8938026 DETFKYBQTOOGCE-UHFFFAOYSA-N 490.676 3.469 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCCO2 8993754 CRDFUQJGPCPREF-QPPBQGQZSA-N 471.941 3.392 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 9021681 KXVRDVOKKFDHFH-DOMZBBRYSA-N 466.947 3.430 0 40 JGAB Cc1ccc(NC(=O)CNc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 9254998 FZHZRPRIBZXANL-UHFFFAOYSA-N 458.367 3.373 0 40 JGAB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9285868 OIAXXJPLCHWLBN-UHFFFAOYSA-N 483.565 3.275 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c(OC)c1 9412767 HRRJNZRNKZCYED-OAHLLOKOSA-N 486.550 3.427 0 40 JGAB O=C(Nc1ccccc1N1CCCC1=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9413949 UKOIHLAFMFIUHH-NBVRZTHBSA-N 453.564 3.465 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 9416374 PFRATJMMCCOSFG-UHFFFAOYSA-N 494.495 3.321 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9501806 YHNMUFKINBWDFT-ZBFHGGJFSA-N 473.624 3.278 0 40 JGAB O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519412 NQIHPGAHODJQTL-UHFFFAOYSA-N 498.583 3.359 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1CC 9670436 AZCNKRRKUBYYBI-UHFFFAOYSA-N 481.592 3.450 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1[C@@H](C)c1ccccc1 9748377 PTWWKWCQGRWXFA-MYUZEXMDSA-N 497.559 3.340 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cnn1-c1ccccc1 10443576 ZQYBZEASXCQSQV-UHFFFAOYSA-N 478.496 3.346 0 40 JGAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11450145 GUOCUUXUOBSBJD-CYBMUJFWSA-N 473.414 3.247 0 40 JGAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12480021 OWOKWEAENQIYSR-BWKNWUBXSA-N 461.566 3.239 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 12534035 YUIXWMYPQVFWMM-OAHLLOKOSA-N 497.602 3.453 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)cc1 12573348 SEECZGQBZYLIAQ-QFIPXVFZSA-N 452.580 3.035 0 40 JGAB Cc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 12633512 NEDSBPAHNFMDAD-UHFFFAOYSA-N 457.596 3.187 0 40 JGAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(CNC(C)=O)cc1 12940475 FMPBRDMPNCIYEL-UHFFFAOYSA-N 458.367 3.279 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(C[C@@H](O)COc3cccc(Br)c3)C2=O)cc1 12980136 NTSJERURZKHASA-VGOFRKELSA-N 477.355 3.141 0 40 JGAB COCCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1ccc(OC)c(O)c1 13039822 DOKKQDPMOYMZDR-NRFANRHFSA-N 458.536 3.309 0 40 JGAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)c1 13150796 CPPZLKBBSRSNGK-WIOPSUGQSA-N 497.592 3.216 0 40 JGAB COc1ccc(CCn2nnnc2[C@@H](C(C)C)N2CCN(c3ccccc3)CC2)cc1OC 13505551 HFVKNDPCOFWTDM-XMMPIXPASA-N 450.587 3.452 0 40 JGAB CCOC(=O)[C@@](NCCc1ccc(OC)cc1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F 13757182 KOZDYDNTKOTFQA-OAQYLSRUSA-N 454.445 3.088 0 40 JGAB biogenic Cc1cc(-c2csc(NC(=O)CCn3c(=O)oc4cc(S(N)(=O)=O)ccc43)n2)c(C)s1 14142208 GVQICSFYVXYUIV-UHFFFAOYSA-N 478.577 3.073 0 40 JGAB O=C(CN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)CC1)Nc1ccccc1C(F)(F)F 14246495 WBLADQWBQZWWCZ-UHFFFAOYSA-N 488.510 3.224 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@H]4C[C@H]5CC[C@@H]4C5)CC3)cc21 15319010 MADKRCFUDKADEC-KHYOSLBOSA-N 472.586 3.044 0 40 JGAB C[C@H](Oc1ccc(Br)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 15361494 GJXGIKJYVLUUTJ-AWEZNQCLSA-N 487.803 3.403 0 40 JGAB CCOC(=O)N1CCN(CC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)CC1 15377971 BSMLSNLFAVUCIU-QFIPXVFZSA-N 464.566 3.199 0 40 JGAB Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15743758 KQKDTMHGBHWJNU-UHFFFAOYSA-N 456.486 3.316 0 40 JGAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16009975 IYXAXQFEQXKVPG-CMCWBKRRSA-N 480.362 3.443 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1OC 20005183 OUHQOOLNNOEVFN-GCJKJVERSA-N 468.575 3.471 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 20018681 QUZZWPLFYTVQMN-HNNXBMFYSA-N 450.532 3.121 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(F)cc1 20674737 IFCDFGHEYKBSFX-UXHICEINSA-N 458.921 3.008 0 40 JGAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)Nc3sccc3C(N)=O)nnc12 20972947 KQTNBLOQDZYNOH-UHFFFAOYSA-N 490.570 3.233 0 40 JGAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 23746320 KMRIPKIMLPCNOL-SFHVURJKSA-N 472.007 3.038 0 40 JGAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCNC(=O)C4)cc3)ccc21 24562889 ODYIEDPUTRLDAP-UHFFFAOYSA-N 476.558 3.187 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CCCC2)c1 24772758 JNWCZEAQRVYMOU-UHFFFAOYSA-N 464.609 3.279 0 40 JGAB O=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 24977198 LUVCSUKDROXXIN-IBGZPJMESA-N 464.566 3.318 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(C(C)=O)ccc1OCC 25479823 HVCGRGVFUKRMAH-UHFFFAOYSA-N 473.522 3.225 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(=O)N4CCCC4)c3)C2)s1 29280822 QJWPIZDZNDDMIO-GOSISDBHSA-N 461.609 3.332 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32871423 LMHNDOOCLFYCQE-KRWDZBQOSA-N 464.440 3.206 0 40 JGAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1 33028955 LEDFCQHSUSWRAT-QFIPXVFZSA-N 481.574 3.291 0 40 JGAB CC(=O)c1ccc(OCCCC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 34868072 GMIDRSFQSNWIDA-UHFFFAOYSA-N 457.958 3.485 0 40 JGAB CC(C)NC(=O)COc1coc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1=O 36359828 KRCSSWRZDOYELP-UHFFFAOYSA-N 454.354 3.172 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1CS(=O)(=O)Cc1cccc(S(=O)(=O)N(C)C)c1 40127587 SIMLURZEFAHDET-UHFFFAOYSA-N 468.000 3.199 0 40 JGAB CC1CCN(CCCCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)CC1 40146743 VZEJFGVPDXGYTI-UHFFFAOYSA-N 464.676 3.169 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCn3nc(-c4ccc(C)c(C)c4)ccc3=O)CC2)cc1 41253206 AFWLJFJKVZSKJL-UHFFFAOYSA-N 458.562 3.469 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccccc1 66087679 XVEVKZXOBCPGRA-MRXNPFEDSA-N 454.504 3.300 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cccc(OC)c1)CC(=O)N2c1ccc(OC)cc1 66089672 BCBGYAJWLXHFFE-SFHVURJKSA-N 454.504 3.300 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1)c1ccco1 71839225 UKNJPSQTECOKSY-IFMALSPDSA-N 451.567 3.308 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3coc(NC(=O)c4ccsc4)n3)cc2)nc(C)n1 90582899 XXFBGQIHCGUIGF-UHFFFAOYSA-N 498.546 3.448 0 40 JGAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 96336058 LWOMPJVTDKJFLE-NFBKMPQASA-N 481.457 3.234 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C 100431525 QETOSKFACAUVHS-BUIQJFRMSA-N 471.573 3.408 0 40 JGAB NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Nc4ccccc4)cc3)C2=O)cc1 113563209 RPSKOMBSEAZFHC-HXUWFJFHSA-N 496.570 3.402 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 113966973 BYZKZLMVGLGQHM-UHFFFAOYSA-N 458.628 3.240 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222984436 DHHDKXVSNFLPKA-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224110666 CMNHNTLFLRKQNS-OAQYLSRUSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224151311 QKJHHLHOONRTEL-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB COc1ccccc1N(CCCC(=O)NCCOc1ccc(C)c(Cl)c1)S(C)(=O)=O 224178405 ZMSPARIEPMZMRO-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 224528155 BZSVHXYAXGRDOW-IBGZPJMESA-N 489.638 3.161 0 40 JGAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1 224543851 LKXJBTOGHGGQPQ-UHFFFAOYSA-N 497.592 3.170 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224755063 PVIMZCYAASXYSX-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224830858 GDQZGAJVWXRHCY-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225018679 RZZDXQRKIAWXFR-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225432564 GYNKQVSMBXXLHW-FGZHOGPDSA-N 487.666 3.444 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225441545 KRBWTTBMTALPGR-QZTJIDSGSA-N 495.592 3.105 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 225524965 TXRXAZUJGAHKHI-UHFFFAOYSA-N 461.584 3.408 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225707787 BJONWHOYHMJBLJ-JOCHJYFZSA-N 473.639 3.401 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 248250935 IXVMHGVQKLDRKH-CCUFMICMSA-N 480.686 3.390 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260887818 CQXROGJEQPOWJD-SFTDATJTSA-N 473.639 3.401 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)cc(C(=O)OC)c1 408583241 GOYJOKANRATPJK-UHFFFAOYSA-N 498.513 3.322 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 408621758 MDQRTYSBUFKOMM-GOSISDBHSA-N 480.030 3.371 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1 408921680 UOVANDOEKRFCQY-UHFFFAOYSA-N 460.358 3.247 0 40 JGAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I 409107673 SYNMYPVITWVTIC-MHWRWJLKSA-N 491.285 3.140 0 40 JGAB O=C1NCCOCCOc2ccc(C(=O)N(CCO)Cc3ccccc3)cc2Cc2cccc1c2 643575376 ILGNBVZSOXYYLM-UHFFFAOYSA-N 474.557 3.051 0 40 JGAB CC(C)C[C@@H](CO)NC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2 643576196 SNBGAEVUWXGLPX-QHCPKHFHSA-N 461.647 3.032 0 40 JGAB COc1ccc([C@H](CC(=O)NCCCN2CCCCCC2=O)c2oc(C)cc(=O)c2O)cc1 1547138250 DAQKRZXUQPGJBY-FQEVSTJZSA-N 456.539 3.093 0 40 JGAB biogenic C[C@H]1CCc2c(sc3nnn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)C1 1784820 LUGHAUGAXLZPNX-LBPRGKRZSA-N 479.587 3.444 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1 2723506 NDBSMVKJXRVNOU-UHFFFAOYSA-N 460.512 3.037 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1Cl 3413372 DYDKNHNLWKSXEA-UHFFFAOYSA-N 464.971 3.378 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6148058 QZFNOGKOCSSALX-UHFFFAOYSA-N 463.585 3.258 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1 8755191 QNOJQKRCEHINCV-UHFFFAOYSA-N 461.591 3.281 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)sc2c1CCCCC2 8882959 BDXLREGHJLAGKI-UHFFFAOYSA-N 495.557 3.204 0 40 JGAB CN(C(=O)CSc1nnnn1-c1cccc(F)c1)c1ccccc1C(=O)NCc1ccco1 9155176 VCFDJXNCIJMZGO-UHFFFAOYSA-N 466.498 3.080 0 40 JGAB C[C@H]1CCCCN1c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1 9242841 IOPMGTNVPUXFJS-AWEZNQCLSA-N 470.624 3.215 0 40 JGAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 9281496 NYFUUMYODUUSGT-GJZGRUSLSA-N 484.651 3.318 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9467698 HXJHFGKJTJDYJQ-MOPGFXCFSA-N 466.003 3.010 0 40 JGAB Nc1nc(SCC(=O)Nc2ccc(F)cc2F)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518150 FGGUQRPLSGRQES-UHFFFAOYSA-N 465.869 3.267 0 40 JGAB Cc1c(NC(=O)[C@@H](C)Sc2nnc([C@H]3COc4ccccc4O3)o2)c(=O)n(-c2ccccc2)n1C 9537351 ZRENPHCZAUSYRT-DNVCBOLYSA-N 493.545 3.499 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N1[C@@H](C)CCC[C@@H]1C)c(=O)n2Cc1ccccc1 9539949 BCWCFBYQNMQTOM-PMACEKPBSA-N 465.598 3.244 0 40 JGAB CC(C)C[C@H](NC(N)=O)C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9545906 SWPJOCKCKSWRQF-ZWKOTPCHSA-N 460.918 3.237 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N2CCc3ccccc32)c1 9561902 FYPWRPQKJYAGFE-UHFFFAOYSA-N 485.606 3.063 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCCN1C(=O)c3ccccc3C1=O)n2CC 9562809 BMCJZWSLEMVURC-UHFFFAOYSA-N 486.619 3.475 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(I)cc2)c1 9579573 LEXWTGCXPMDMED-UHFFFAOYSA-N 461.350 3.350 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9585235 SHKWCBZSHZLUQO-IBGZPJMESA-N 492.981 3.109 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC[C@H](c2cccs2)N2CCCC2)c1 9672098 IOYZEWFSXVTUJK-OAQYLSRUSA-N 476.668 3.166 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 9699567 SPNKFROVWKQECO-QGZVFWFLSA-N 497.614 3.184 0 40 JGAB CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCC(=O)OCC)c(=O)n(C)c4nc23)cc1 9713017 SPDUWHZASBUJKW-UHFFFAOYSA-N 465.554 3.051 0 40 JGAB COC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C 9764877 DBFMOVDSSUKQGK-INIZCTEOSA-N 474.608 3.455 0 40 JGAB COc1ccc(-c2cc(NC(=O)CNC3=NS(=O)(=O)c4ccccc43)ccc2OC)cc1 9882570 CQDDPFZDUFBRBW-UHFFFAOYSA-N 451.504 3.048 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1C 10059491 SDAWLMLSOIXWBW-UHFFFAOYSA-N 490.622 3.171 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(c2c[nH]c3ccccc23)CC1 10880856 LUUUHCXIFXBXQU-UHFFFAOYSA-N 453.564 3.209 0 40 JGAB Cn1cc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666178 NEFQSYCFGDEJSQ-UHFFFAOYSA-N 491.551 3.427 0 40 JGAB O=C(NC[C@@H](c1c(F)cccc1Cl)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 11998774 SDXFWRZNHFGDFV-IBGZPJMESA-N 479.961 3.113 0 40 JGAB C[C@@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(C)(=O)=O 12986990 STLJWMLBIYQERF-GFCCVEGCSA-N 470.378 3.415 0 40 JGAB CCCCN(C(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13037938 KIUKHMVDAOOYIX-SFHVURJKSA-N 498.653 3.355 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13119898 RTENHAGOOCDEEZ-UHFFFAOYSA-N 473.620 3.018 0 40 JGAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 13127819 ISWNMAWVIKDTFZ-UHFFFAOYSA-N 488.573 3.374 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCN1CCCCCC1 13646976 WOGCZKSUVIGKOQ-UHFFFAOYSA-N 451.633 3.112 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)o2)cs1 14227629 IXQHHRPGQMYFQS-OAHLLOKOSA-N 470.576 3.189 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc2ccc(Cl)cc2c(=O)[nH]1 15449539 UZQMSVHBXMVJAO-SFHVURJKSA-N 457.914 3.256 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN[C@H](C)c2ccccc2Cl)C2CCCC2)c(=O)[nH]c1=O 15481855 RUQQHMCAVLOAAJ-OAHLLOKOSA-N 461.994 3.199 0 40 JGAB CCOC(=O)c1c(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)sc(C)c1C 15673445 KFLANRWGUDCVLI-UHFFFAOYSA-N 465.528 3.183 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCNC(=O)c1ccc(Cl)cc1 15712105 KYAGSGZSUHXAIT-UHFFFAOYSA-N 463.987 3.080 0 40 JGAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(O)n2)c1 16840134 WOAOLKCFNMLZHN-UHFFFAOYSA-N 459.549 3.371 0 40 JGAB Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(Br)cc4)no3)cnc21 16844674 NRGCZEWGQYUJIA-UHFFFAOYSA-N 478.310 3.206 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1 18204748 HMAHFPIYDNABCV-MRXNPFEDSA-N 498.557 3.402 0 40 JGAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccccc1C(F)(F)F 18524887 YYNJGMQJSVRNPL-CQSZACIVSA-N 488.557 3.156 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 19502028 WJGZXCDXWQBGNK-IMIIHFCZSA-N 466.534 3.256 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 20530923 UGHPFJRNGCZORD-VWLOTQADSA-N 478.593 3.305 0 40 JGAB COc1ccc(-c2nc3c4c(C)c(C)n(CCCN5CCOCC5)c4ncn3n2)cc1OC 20623948 RTVRJIOSZGGIKI-UHFFFAOYSA-N 450.543 3.102 0 40 JGAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1 20864088 ZNNBXKSOIFXLPT-KRWDZBQOSA-N 473.595 3.284 0 40 JGAB Cc1ccc(C(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccco1 23883457 RVEHGUKMBMCZKP-UHFFFAOYSA-N 474.561 3.257 0 40 JGAB CN(C)[C@@H](CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1cccs1 25385796 GMDZWZUWFYRDOD-PMACEKPBSA-N 475.611 3.196 0 40 JGAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)CC3 25452399 OMIHWEOQUJMNNW-UHFFFAOYSA-N 481.574 3.328 0 40 JGAB O=C(C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1 26111584 XFTPQGDJJGWROQ-UHFFFAOYSA-N 473.614 3.149 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(C)nc3c2cnn3C(C)C)NC(=O)N[C@@H]1c1ccccc1 29940487 PIHMQBHJYWNCPB-OAQYLSRUSA-N 477.521 3.349 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNc1ccccc1S(=O)(=O)C(F)(F)F 32809726 IHFXSBXRWBBOQL-UHFFFAOYSA-N 450.504 3.420 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 32960698 BPDFLLVBIKEUBS-OFNKIYASSA-N 494.683 3.100 0 40 JGAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)CC1 34799491 OOLYRHIOFCEFPN-UHFFFAOYSA-N 499.681 3.053 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1 35144467 LLXYUTBXMHIDJN-UHFFFAOYSA-N 453.568 3.089 0 40 JGAB COC(=O)C[C@H]1CCCCN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 40155692 GKZKGGOWCQFOCV-QGZVFWFLSA-N 453.495 3.024 0 40 JGAB CC1CCN(C(=O)Cc2ccc(-c3nn4c(CC(=O)N5CCC(C)CC5)nnc4s3)cc2)CC1 41126961 DTXCYWYORRCNEO-UHFFFAOYSA-N 480.638 3.455 0 40 JGAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)C1 44845923 AIOYRVPMIDUZJK-HDICACEKSA-N 459.587 3.486 0 40 JGAB O=C(C1CCN(c2ccc(-n3cccn3)nn2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 62022689 BUAGHFXNUWMKCL-UHFFFAOYSA-N 485.514 3.246 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1 102286812 PCABOHHWEKFUEI-WXNNJLFXSA-N 463.914 3.319 0 40 JGAB COc1cc(CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OCc1ccccc1 103136370 MTQSVTOXDFXQRB-NHCUHLMSSA-N 450.535 3.456 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@@H]12 170612524 TZMMGIJYLMFQJV-WMXMZMDTSA-N 484.599 3.083 0 40 JGAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 223495574 UXLITSAYJUFHQY-UHFFFAOYSA-N 456.608 3.093 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223529537 MTQVTURECUCJSI-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O 223543030 GRBZGVOLMBTCIU-HXUWFJFHSA-N 473.639 3.349 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223576755 JEBMDHCDQOZRTK-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 223884095 WGZGULKGZMYIRZ-INIZCTEOSA-N 487.043 3.476 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224155573 KMMCXEHDWBTMOA-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 225207796 PXPCTPXSDSUJLP-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(C)cc2)cc1OC 225255859 UDGRCVTWXGQNGE-UHFFFAOYSA-N 494.620 3.420 0 40 JGAB CSc1nnc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)s1 225848324 JEQVAOOXOPHJPD-UHFFFAOYSA-N 460.912 3.337 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245229816 GKCOZSDBJLATDI-MNGFJMBLSA-N 498.535 3.285 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(/C=c3\sc4nc(-c5ccncc5)nn4c3=O)cc2)cc1 256055927 ZFZJIQWUAKPFMF-STZFKDTASA-N 469.526 3.087 0 40 JGAB O=C(C[C@H]1CN(C(=O)Cc2cccc(Cl)c2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257332522 XXQKHNQPDSZXOO-REWPJTCUSA-N 456.970 3.428 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccccc1)O2 260850954 UEULZCCCBUMUIH-HSZRJFAPSA-N 452.532 3.147 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCN(c2ccc(F)cc2)CC1 408557525 OBFAGEYYJWQXPD-UHFFFAOYSA-N 495.576 3.305 0 40 JGAB COc1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)c(OC)cc1Cl 408619676 IJYIATUKCKHSSB-SNVBAGLBSA-N 463.339 3.325 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408653548 ILQNLNWTTZRTHU-AWEZNQCLSA-N 478.332 3.285 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c(OC)c1 408662008 WTSYCTSWYVWCFH-CYBMUJFWSA-N 477.311 3.001 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408694257 HQSYZOATPZGZFA-UHFFFAOYSA-N 484.958 3.329 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408773719 IVVKNISFGJTQHO-LJJBLSSYSA-N 496.560 3.345 0 40 JGAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409363831 VGYCWCCWVYYDJK-UHFFFAOYSA-N 478.347 3.378 0 40 JGAB Cc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)CC2)c1 585284534 XYFZHHFNTJBBSC-VWLOTQADSA-N 461.002 3.122 0 40 JGAB O=C1CC[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643571077 VHZIALIPEWFZIG-NRFANRHFSA-N 471.985 3.256 0 40 JGAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2133102 YSCZAEFCEHFIGZ-MCMMXHMISA-N 476.485 3.048 0 40 JGAB biogenic NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 3244399 MVEDDKJATSSNKI-UHFFFAOYSA-N 470.347 3.167 0 40 JGAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1O 3341668 PNRPDRYSKYGEIE-XVNBXDOJSA-N 480.439 3.451 0 40 JGAB O=C(OCc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3377478 YRGMKABSGOLZNN-UHFFFAOYSA-N 452.941 3.328 0 40 JGAB Cn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nnc1-c1ccc(F)cc1 3545220 KMBQEXJTOHBYMM-UHFFFAOYSA-N 454.936 3.409 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2ccc(OC)cc2[nH]c1=O 6135728 AKZLRWPZSNVREJ-UHFFFAOYSA-N 482.606 3.474 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C(=O)OCC)c1C 8449864 HZONKLKRMAXHHA-UHFFFAOYSA-N 494.591 3.447 0 40 JGAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccc(Cl)cc3)s2)cc1OC 8588207 FHIKHSSJAMWJLE-UHFFFAOYSA-N 468.944 3.286 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 9153996 BNGPTEIIRRUWSQ-NXEWRWPSSA-N 477.648 3.433 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1 9227726 VQOCKMVAJNOVRT-OAQYLSRUSA-N 452.532 3.295 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1 9264041 OPSRFUAGMDKUFX-AWEZNQCLSA-N 453.524 3.153 0 40 JGAB CN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccc(-c2ccc(Br)cc2)o1 9315830 CVCSJOGPLXQXHS-UHFFFAOYSA-N 489.370 3.427 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C 9438625 BMUYIFUQNWSCCD-YLJYHZDGSA-N 466.600 3.112 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9451083 JHKWCFNZWKDXKI-KRWDZBQOSA-N 490.626 3.351 0 40 JGAB CN1CCN(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 9465287 HNKVOYFJZILZNI-UHFFFAOYSA-N 478.618 3.268 0 40 JGAB O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 9742812 FVYNPBQKJJZYIC-QGZVFWFLSA-N 471.603 3.074 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCC2=CCCCC2)ccc1F 9748401 HHUNLHUEMBTXDJ-FQEVSTJZSA-N 479.618 3.190 0 40 JGAB C[C@@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9796703 ACZSNWJJEBMRTO-QGZVFWFLSA-N 485.635 3.310 0 40 JGAB CC(C)OCCCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12 9831328 NLESYNAIHUNUAT-UHFFFAOYSA-N 465.529 3.096 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN(C)[C@@H]2CCCc3ccccc32)C2CCCC2)c(=O)[nH]c1=O 9951777 MNQHHEIOHRNOET-OAQYLSRUSA-N 467.614 3.204 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 11698520 PYBLDRKVWUTMQT-RPUPUWCGSA-N 452.551 3.263 0 40 JGAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1C 11914037 TUXCDMYOZBTASJ-OAHLLOKOSA-N 456.358 3.254 0 40 JGAB Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(CCCO)C(=O)[C@H]2COc3ccccc3O2)o1 12472318 CVUAMUXCJXFQSX-DNQXCXABSA-N 482.508 3.136 0 40 JGAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12754981 QQRAHUMSKSGUNZ-UHFFFAOYSA-N 462.369 3.386 0 40 JGAB COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccccc1Cl 12788071 UPVWKQKNNHBKAW-IBGZPJMESA-N 450.944 3.222 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 12800546 DBTAFGKHGHEGOM-MRXNPFEDSA-N 455.319 3.031 0 40 JGAB CCCN(Cc1nnc(-c2ccco2)o1)[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12812028 AHKCIDLQXMNHAD-QGZVFWFLSA-N 487.582 3.353 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1nn(-c2ccccc2)c2c1CCC2 12877452 OXNVAPPAOADWMV-QGZVFWFLSA-N 457.534 3.197 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccc(N2CCOCC2)nc1 12878193 ZVMKJKMLUWRWEM-UHFFFAOYSA-N 465.510 3.134 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@@H](C)N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)[nH]c(=O)c23)C1 12940911 IJQWICQDFCNXNP-LSDHHAIUSA-N 490.626 3.316 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)cc1 12982078 BQHMGNWXHSYAIL-UHFFFAOYSA-N 466.607 3.393 0 40 JGAB COc1cccc(CNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 13100824 HYPOZMQTHHHDCE-UHFFFAOYSA-N 451.445 3.185 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1OC 13613501 AYXLLCUEXXPOSG-UHFFFAOYSA-N 489.638 3.137 0 40 JGAB O=C(COc1ccccc1Cl)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2 13645951 JNOGNKHOHYDITL-CYBMUJFWSA-N 483.011 3.215 0 40 JGAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 14271275 CZJRAVPXIMHPMR-UHFFFAOYSA-N 453.476 3.439 0 40 JGAB C[C@H](C(=O)NCc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14917535 TUWBLVGRYQMYEE-CYBMUJFWSA-N 462.424 3.066 0 40 JGAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccn5)CC4)nc3C2)cc1OC 15084554 VOOMIFYGOUYRLO-LJQANCHMSA-N 459.550 3.437 0 40 JGAB O=C(c1ccccc1Br)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 15883999 BMDXHRZTGROUSP-UHFFFAOYSA-N 482.317 3.075 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4n32)cc1 19817529 LQJXBBKDTPUNMV-RXVVDRJESA-N 462.506 3.309 0 40 JGAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c1C 19941193 GMZYDFBATBCUQF-UUWRZZSWSA-N 487.597 3.222 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1OC 20021817 JTHYFDRMFVVBBP-KRWDZBQOSA-N 462.568 3.053 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(CC(=O)N3CCCC3)CC2)cc1 20798665 PLQRAPHXTJFQCW-UHFFFAOYSA-N 459.594 3.288 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1 20899015 UKYSOYKNIJFCOJ-INIZCTEOSA-N 458.321 3.233 0 40 JGAB NC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 21278017 ZPRKTDJUURQFQQ-UHFFFAOYSA-N 467.503 3.400 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 21771617 RJOMMCBZFWWQHY-UHFFFAOYSA-N 493.010 3.359 0 40 JGAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(CN2CCOCC2)cc1 22535310 DFYIMCKZVWCLHZ-JJXGVTDJSA-N 467.654 3.492 0 40 JGAB Cn1c(-c2ccccc2Cl)nn(CN2CCN(CC(=O)N3CCCCCC3)CC2)c1=S 23256835 JWTPLWYSCINKMH-UHFFFAOYSA-N 463.051 3.249 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Nc3cc(C(C)(C)C)nn3[C@@H]3CCS(=O)(=O)C3)CC2=O)c1C 23360995 YZDFFUQQOTZZRJ-ZWKOTPCHSA-N 472.611 3.149 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(=O)c2ccc(Br)cc2o1 28290177 HZGKOXWVOGYADK-HNNXBMFYSA-N 463.353 3.420 0 40 JGAB O=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1-n1cccc1)N1CCN(C(=O)C2CC2)CC1 30118239 VCNLYMSKTBSMCB-UHFFFAOYSA-N 457.456 3.376 0 40 JGAB Cc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CCCC4)cc1C 32747293 JJDGCGYNOISHMZ-UHFFFAOYSA-N 466.607 3.425 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)NCCc1ccc(F)cc1 32875622 PWHHFUZJXYWQFE-UHFFFAOYSA-N 489.352 3.089 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)[C@@H]1CC(=O)N(c2ccccc2Br)C1=O 32891453 SCVIXXVBSAHMHM-MRXNPFEDSA-N 450.720 3.305 0 40 JGAB CC(C)NC(=O)NCc1ccc(C(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1 33135651 IPGCRMFVLIWUQA-XMMPIXPASA-N 451.615 3.003 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)CC1 33311926 STXODACKHHZRBO-UHFFFAOYSA-N 461.522 3.063 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)CC2)c(F)c1 62273509 XTOOAYHWVUXOGQ-UHFFFAOYSA-N 492.551 3.336 0 40 JGAB CC[C@H](C)n1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2cc(C)[nH]c2c1=O 67238669 LDKOZVPQCMUZKY-HNNXBMFYSA-N 458.584 3.472 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c1OC 67689466 DMWCDQHCOLPYEL-UHFFFAOYSA-N 493.947 3.199 0 40 JGAB COC(=O)c1nc(NC(=O)CCN2C(=O)CC3(CCCC3)C2=O)sc1-c1cccc(F)c1 95474902 YNGTWLAHSHTTIB-UHFFFAOYSA-N 459.499 3.384 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)[C@H]3COc4ccccc4C3)C2=O)cc(OC)c1OC 96920839 UKWJIXPVHKCNTR-KKJJZKEWSA-N 498.557 3.116 0 40 JGAB CCN(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O)c1cccc(OC)c1 105532098 APDOEFNBPZAKQH-XDHUDOTRSA-N 459.612 3.354 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223141816 YPAMTQVQQPQUOG-NRFANRHFSA-N 480.030 3.440 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCCN1CCc2ccccc2C1)c1ccc(F)c(F)c1 223287819 FKMQCEJHWJNOBW-UHFFFAOYSA-N 465.566 3.076 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224067159 NHALPJLOHPZPCK-GOSISDBHSA-N 480.030 3.010 0 40 JGAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323891 HWOISNSHDTUVGR-JOCHJYFZSA-N 460.596 3.441 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccccc1Br)S(C)(=O)=O 224727504 MURBVKMCEOPMLW-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1 225079286 CDTZVWVVCLCXQP-UHFFFAOYSA-N 456.948 3.344 0 40 JGAB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCC(=O)O)CCc1ccccc1 257285589 PHWVYMOTZQLRMM-UHFFFAOYSA-N 497.596 3.002 0 40 JGAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 257348068 AZQXUKYKNURJJT-LQSBZYFNSA-N 492.609 3.366 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 260902817 FBHOPDUTALZAOG-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 408590044 IUIOILJAFKUDGC-SFHVURJKSA-N 478.014 3.098 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)CC2)c1C 408613998 ZNMZGEZXUQBTKD-UHFFFAOYSA-N 469.529 3.437 0 40 JGAB COC[C@@H](C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 408622814 RMYVNKGGZFFEIJ-OAHLLOKOSA-N 455.374 3.104 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408639405 GCKOFJQTFXUCDL-APLOIQSGSA-N 456.498 3.265 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@H]1c1ccco1 408729987 CZFRBWACZPOKEY-QMJOVRGKSA-N 473.348 3.263 0 40 JGAB COCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409139703 DJLMBFQMGMITOI-UXBLZVDNSA-N 484.109 3.442 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1OCC(=O)O 409176613 SOVBBDOTYDWDKS-VCHYOVAHSA-N 470.503 3.450 0 40 JGAB CCOC(=O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)c2ccccc21 409238636 KQFTVEDYFZDEQQ-FYJGNVAPSA-N 474.517 3.298 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)c1 409351367 VYJAXCSYTLMGEI-CYBMUJFWSA-N 487.969 3.477 0 40 JGAB COC(=O)C[C@@H](c1cc2cc(C)cc(C)c2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404468 OGLNVUMYJWPMCU-IBGZPJMESA-N 476.533 3.394 0 40 JGAB biogenic O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCn3ccnc3)c2)C1 2037932448 ZNIAEIMWVJDMQO-DEOSSOPVSA-N 457.958 3.258 0 40 JGAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 2146172 CKBKCLOQUVEIAS-GFCCVEGCSA-N 473.942 3.389 0 40 JGAB CC[C@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C 2652197 ALZOHZTVXPQJFE-LJQANCHMSA-N 464.595 3.417 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 2689106 ZTXLVQXTSZIEDX-UHFFFAOYSA-N 496.976 3.142 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ncc(Cl)cc1Cl 3257265 UKDGHOKYUKEWAK-UHFFFAOYSA-N 472.350 3.359 0 40 JGAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8824292 FXRTWVIAZFKJFY-JOCHJYFZSA-N 470.591 3.442 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1 9096464 RRXMPRGLHSVFKT-UHFFFAOYSA-N 471.604 3.449 0 40 JGAB CCCCn1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nc2cc(S(N)(=O)=O)ccc21 9119546 LQHZKDKSRKAWDC-UHFFFAOYSA-N 476.624 3.215 0 40 JGAB CC[C@@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9290151 QLMLKUUVHSIUML-LJQANCHMSA-N 460.581 3.171 0 40 JGAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccccc2F)cn3C2CC2)CC1 9377264 DESJVCCYSYOLIQ-UHFFFAOYSA-N 480.515 3.213 0 40 JGAB Cc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)n2)cc1 9587228 MYELKZJGPHQDLC-IBGZPJMESA-N 456.593 3.088 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@H](C)CCc2ccccc2)cc1 9613306 VVVQGFTXFLPGSB-PHKMIBKXSA-N 472.607 3.411 0 40 JGAB COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9638786 VIWCRMSCPAKDBS-HSZRJFAPSA-N 494.635 3.022 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1 9640157 NIUYTJFHVWIOTB-UHFFFAOYSA-N 463.515 3.033 0 40 JGAB COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)cc1 9906115 XMRFLRITIBVFCZ-UHFFFAOYSA-N 460.530 3.491 0 40 JGAB COc1cccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974300 TULAFQJILUDDSP-UHFFFAOYSA-N 488.953 3.394 0 40 JGAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 10014020 WSYRRILKGHYLKW-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB biogenic Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 10086086 RVSZXKZPLQDACJ-UHFFFAOYSA-N 491.617 3.106 0 40 JGAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11075112 NFSNZPYJNMPIDD-HSZRJFAPSA-N 465.575 3.017 0 40 JGAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)cc1 11917361 DKIRRSKDTFLYGE-GOSISDBHSA-N 480.590 3.468 0 40 JGAB COc1ccc([C@@H]2N(C(=O)CN3CCCCC3)CCCN2S(=O)(=O)c2ccccc2)cc1 12420636 UAILQVHBQUMCKG-XMMPIXPASA-N 457.596 3.103 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 12548450 KFBNSKJBPRBQTB-UHFFFAOYSA-N 453.520 3.207 0 40 JGAB Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)s1 12677654 KOGUVSRFSCYUGO-UHFFFAOYSA-N 492.619 3.022 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 12690534 IAOSZAQQDMOIAY-QFIPXVFZSA-N 481.549 3.481 0 40 JGAB Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 12709568 MONUXAJBVJDCBY-FFZYEISDSA-N 487.597 3.302 0 40 JGAB C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(C(F)(F)F)cc1 12774839 DZGRSJADJKQJOH-ZDUSSCGKSA-N 455.433 3.220 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 12807939 DZUJNSPULZEMRO-NZQKXSOJSA-N 452.511 3.065 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12821192 RYZLXKMABYKYTN-HXUWFJFHSA-N 467.513 3.032 0 40 JGAB COc1cc(Br)c(OC)c(C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1 12878535 BSAUHCXCQUUELU-UHFFFAOYSA-N 490.398 3.480 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3csc(NCCC(C)C)n3)ccc21 12884454 AJXQKLVVVLUEPP-UHFFFAOYSA-N 465.597 3.353 0 40 JGAB COc1cc(N(C(=O)CN2CCCCCC2)C(=O)CN2CCCCCC2)cc(OC)c1OC 12887033 WPJWQVDFRSUYOG-UHFFFAOYSA-N 461.603 3.324 0 40 JGAB NS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccccc2OCC(F)(F)F)c1 12986878 ZOTDWFRUSSIDHV-UHFFFAOYSA-N 453.236 3.290 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(c3ccccc3)CC2)cc1 13117149 HYMDXKVQGOYKST-UHFFFAOYSA-N 472.589 3.428 0 40 JGAB Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)N1CCCCC1 13141956 VFEMHNUNCWVVSM-ILZDJORESA-N 450.601 3.267 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13163968 XZVBHWGUJXHVCG-UHFFFAOYSA-N 494.591 3.067 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 13164762 BGXIMZJSAKGRQY-ZJSXRUAMSA-N 463.515 3.150 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 13165236 IFUHIAWDQBBQHB-UHFFFAOYSA-N 469.588 3.283 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500584 STKIQOIWHCVREU-QHCPKHFHSA-N 480.569 3.136 0 40 JGAB CCc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)CNC(=O)CNC(=O)c1ccccc1 13607666 ZQMOIYLFTLSLKX-UHFFFAOYSA-N 467.529 3.344 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14240721 IDBCHLMDLLQYNF-DNVCBOLYSA-N 484.043 3.079 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1C 14245945 PGMKJAWFPKHUEQ-IBGZPJMESA-N 490.597 3.434 0 40 JGAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1=O 14817142 DPUYAGMWMROKJP-RTBURBONSA-N 485.606 3.213 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)ccc21 16810668 YIOWVWHHGQSLAB-ORAYPTAESA-N 457.914 3.163 0 40 JGAB COC(=O)C1CCN(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)CC1 17758142 NZRDNPVVFPLMKN-UHFFFAOYSA-N 456.593 3.423 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 17967458 BRBRZCNNNUKVTD-NEWJYFPISA-N 479.471 3.301 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)CC2=O)cc1Cl 18158538 OBSHNKLWZGSHCZ-GDBMZVCRSA-N 469.929 3.168 0 40 JGAB Cc1ccn([C@H](C(=O)c2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)c1 19840734 XLLXJKKQWNSUHS-MUNMYPBESA-N 455.558 3.438 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 20112070 OGGQAPJHVVQGNJ-UHFFFAOYSA-N 460.552 3.058 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCc1cccs1 21602774 AHYUVDVICZHFMP-INIZCTEOSA-N 458.561 3.435 0 40 JGAB O=C1COc2ccc(C(=O)COC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2N1 21841842 QJOMBNULEJMADV-UHFFFAOYSA-N 463.412 3.074 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32671950 AHABXEGKAILGSW-YJBOKZPZSA-N 487.603 3.311 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 32855747 FQWYABRVEKGYLG-UHFFFAOYSA-N 451.397 3.300 0 40 JGAB C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)cc1 32928071 SLSFWUKHDYCSQI-INMULRNOSA-N 455.580 3.187 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(OC)ccc2[nH]c1=O 35315033 ZMVOPEZPSCLIPP-QHCPKHFHSA-N 483.590 3.022 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)CC1 35380349 AKTPHSVYRPWFSW-SFHVURJKSA-N 482.606 3.142 0 40 JGAB CCOC(=O)[C@H]1CCc2sc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)nc21 38671847 QWPSFSYAVMXHHL-FZMZJTMJSA-N 478.368 3.490 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(CCc3ccccc3)c(=O)c3ccccc31)CCO2 44839635 YOQCBYXIFFACJX-UHFFFAOYSA-N 455.514 3.140 0 40 JGAB O=C(CN1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1)Nc1ccc(OC(F)(F)F)cc1 57315279 GWYOOZMPOGZPGG-KRXBUXKQSA-N 477.439 3.110 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1 64986064 NJSAMCZZCLOZED-XMMPIXPASA-N 480.542 3.305 0 40 JGAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CC[C@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 72341315 QXXWGMQRSPVRLU-QFBILLFUSA-N 477.462 3.259 0 40 JGAB O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1 77200900 KRSJGKVKPYYFIS-UHFFFAOYSA-N 470.513 3.442 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C=C2 96232738 ZOOQBIOWIRWPAA-UHFFFAOYSA-N 455.942 3.061 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2cccnc2Cl)C(=O)Nc2ccccc2)cc1 215738560 XNYNSZLYGVDSMG-QGOAFFKASA-N 456.911 3.043 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222708557 AVXGGUXCKFMIRK-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222878412 LYKLTFOCWUYILN-MRXNPFEDSA-N 481.565 3.063 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222887111 IEXYMEMXGPROQF-GOSISDBHSA-N 489.613 3.143 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223437540 IIOKQTDBHQTEJA-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)CC(C)(C)O2 224313048 VTFMBUPXLMMIJA-QRWLVFNGSA-N 462.568 3.277 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)cc1OC 224732008 WNQUBIIBXWRMSF-UHFFFAOYSA-N 464.584 3.062 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 224808397 JBNJUQUKBCBXDQ-UHFFFAOYSA-N 458.939 3.229 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225050362 QNAJZKANJZRDDP-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225066861 PBPMWZHYFTUYDQ-NRFANRHFSA-N 495.645 3.446 0 40 JGAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(S(C)(=O)=O)cc1 225526865 AKQMWDQALOPTOC-KNQAVFIVSA-N 478.636 3.067 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)CC2=O)c(OC)c1 257199000 OOVZXFXYDUXOGW-GINPAINSSA-N 479.621 3.478 0 40 JGAB COc1ccc(Oc2cc(C)nc([C@H]3CCN(Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 257286515 PLWSGBFJYQPKIZ-IBGZPJMESA-N 462.554 3.202 0 40 JGAB CN1C(=O)c2ccccc2OCCCCC[C@H]2[C@@H]1CCCN2C(=O)Cn1ncc2ccccc2c1=O 257290748 QEDNLMSBUNIRBM-ZEQRLZLVSA-N 488.588 3.481 0 40 JGAB O=C(CN1CCC(c2ccccc2)CC1)N1CCOC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257308890 TYPYGLREJYCSRU-AREMUKBSSA-N 467.541 3.260 0 40 JGAB Cc1sc(NC(=O)CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)nc1-c1ccc(F)cc1 257324486 WOWGTDZONUWMLM-RTBURBONSA-N 471.510 3.018 0 40 JGAB Cc1c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408656801 JGAXDNHNNIHAEB-UKTVDESPSA-N 495.757 3.088 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c(OC)c1 408662011 WTSYCTSWYVWCFH-ZDUSSCGKSA-N 477.311 3.001 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408664927 PXLRXRUDXGCZEI-UHFFFAOYSA-N 483.521 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(F)cc2)cc1OC 409182323 JWYZMIGKOZQIIY-UHFFFAOYSA-N 450.532 3.441 0 40 JGAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O 409216373 KMDSIXOWRXYYKF-VIZOYTHASA-N 486.340 3.236 0 40 JGAB Cc1c(Br)ccc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)c1C 409220056 XUUWUOGKBIFRLN-UHFFFAOYSA-N 457.280 3.291 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 409387752 BGRUSMBYQPKNEU-LJQANCHMSA-N 492.041 3.407 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(C)n3)CCO2)C1=O 643555951 FKXCXDLBZBKZGZ-SANMLTNESA-N 451.567 3.255 0 40 JGAB CCc1noc(CCC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)n1 643560010 IANFXDMQCWRXFO-RUZDIDTESA-N 454.571 3.095 0 40 JGAB CN(C)C(=O)c1ccc2c(c1)CCCCCN(Cc1cccc(F)c1F)CC[C@H](O)[C@H](O)CO2 1615121218 NOTOHXARQVQOQJ-XZOQPEGZSA-N 476.564 3.386 0 40 JGAB NC(=O)[C@H]1CCCN(c2ccc(C(=O)N3CCCC[C@H]3COC(=O)N3CCCCC3)cc2)C1 1636187994 BUDYOFFUNBMZDS-UNMCSNQZSA-N 456.587 3.006 0 40 JGAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NCc1ccccc1 1342179 LPHSMMRWZULUOF-JOCHJYFZSA-N 476.577 3.495 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6198742 OJVBXSLBYMANGY-UHFFFAOYSA-N 496.497 3.028 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6501072 VDVJDIXXUWRNPB-KRWDZBQOSA-N 473.599 3.097 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)ccc1C 8847977 WIQYYLJHMVODRT-HXUWFJFHSA-N 496.614 3.426 0 40 JGAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1 9056490 ZZOXOOYTNSNGLS-UHFFFAOYSA-N 471.608 3.399 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Br)cc3)n2)cc1OC 9095267 OZFUWBVBZYOIIL-UHFFFAOYSA-N 468.329 3.337 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2Cl)cc1 9307410 GVHWUPYYORRGHH-UHFFFAOYSA-N 463.925 3.454 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CN2CCCC2=O)cc1 9367465 QIXCWBIQJGOXLZ-UHFFFAOYSA-N 456.549 3.319 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(C(=O)c2cccs2)CC1 9546753 BJPCKJONSRHDIB-UHFFFAOYSA-N 461.609 3.414 0 40 JGAB C[C@H](OC(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9561726 HYFIJXYPRUYULH-ZDUSSCGKSA-N 487.361 3.198 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)CC1 9586755 SBAJHMDEOYFFBA-OAHLLOKOSA-N 470.595 3.434 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(-n4cnnn4)cc3)[C@H](c3ccco3)C2)cc1 9589209 DVCSFOYPQKEYHP-NRFANRHFSA-N 456.462 3.098 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2c[nH]c3ccccc23)NC(=O)N[C@H]1c1ccc(OC)cc1 9639155 JRULGYFJCVQZIT-QHCPKHFHSA-N 463.490 3.134 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCn2cccc2[C@H]1C 9726673 KLFJNMDJJFVADY-GOSISDBHSA-N 460.600 3.077 0 40 JGAB COc1ccc(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 9739551 SZWXNPPZVMSXFV-UHFFFAOYSA-N 485.587 3.153 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 9744711 ONSJSMFLWNCVLY-IBGZPJMESA-N 463.987 3.337 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1C 9748757 UXNCKGZMCKOUDI-HXUWFJFHSA-N 475.586 3.439 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccccc2Br)o1 9762348 SKZAYMZHZANBPL-UHFFFAOYSA-N 466.338 3.436 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCCOc2ccccc2C(C)=O)cc1 9789579 GLJJOXVUSRGZQI-QFIPXVFZSA-N 473.547 3.257 0 40 JGAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1 9831302 QBZWKWKPTNICFF-UHFFFAOYSA-N 455.493 3.481 0 40 JGAB COc1cc(CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)ccc1OCc1ccccc1 9835292 XTBTZWHTNKDREZ-UHFFFAOYSA-N 451.523 3.097 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9868114 UQHNWMOVZBRVOB-MRXNPFEDSA-N 461.540 3.184 0 40 JGAB Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)nnc1C1CC1 9874387 MPNQQAUPBRWZLE-UHFFFAOYSA-N 470.020 3.251 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 9950319 RGSGEQUWAMRBRD-MRXNPFEDSA-N 458.544 3.047 0 40 JGAB O=C(NCCc1c[nH]cn1)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1 10274008 LMNNPHYBXBCJOT-UHFFFAOYSA-N 484.379 3.192 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1 11337448 JWDCZKWJFFZQSQ-CQSZACIVSA-N 472.398 3.331 0 40 JGAB NC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 11361510 WMUPKOVAYKGYKZ-SFHVURJKSA-N 468.897 3.188 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)N3CCN(C(=O)COc4cccc5c4OC(C)(C)C5)CC3)c2O1 12402473 YDCJMYPGHUFGLG-UHFFFAOYSA-N 494.588 3.242 0 40 JGAB CCC(CC)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12516943 KBZOVMMYCRIYJY-UHFFFAOYSA-N 455.964 3.283 0 40 JGAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)c(C)c(=O)oc2c1 12661739 AEQGZBFGJFKTQE-QFIPXVFZSA-N 460.486 3.396 0 40 JGAB biogenic COC(=O)c1c(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)sc2c1CCC2 12750832 DTFJPRWDESYTAZ-UHFFFAOYSA-N 462.329 3.078 0 40 JGAB CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1CCN(Cc2ccccc2F)CC1 12756433 OQIJWWLWBRACJM-UHFFFAOYSA-N 467.372 3.347 0 40 JGAB COC(=O)c1sc(NC(=O)CCN(C)Cc2ccc(OC)c(OC)c2)c(C(=O)OC)c1C 12780324 CTWPRMKHMVMENI-UHFFFAOYSA-N 464.540 3.108 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2ccccc2C1=O 12796732 ZLGJOPNRMDEDMD-MRXNPFEDSA-N 455.319 3.031 0 40 JGAB CN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)[C@H]1CCc2ccccc21 12911290 FKZQVFGZUGNIBT-QFIPXVFZSA-N 470.591 3.395 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 13000064 XUDNAEKLVFLVHK-UHFFFAOYSA-N 485.389 3.246 0 40 JGAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1 13059612 KTEXIUHGPZOALM-OAHLLOKOSA-N 473.551 3.436 0 40 JGAB CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)NC(=O)N[C@@H]1C 13061519 OSJOQXCNXILRBC-VOIUYBSRSA-N 465.550 3.170 0 40 JGAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@@]3(C)C[C@@H]1CC(C)(C)C3)C2=O 13109448 WRYZCGJOJNHAPK-BSPFGIBGSA-N 461.603 3.094 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)cc3C2=O)c1 13129767 BAXXYBTXBVSLFC-UHFFFAOYSA-N 484.468 3.069 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc3c(c2)OCO3)c1 13503686 XNTYRDVIKMHTCO-UHFFFAOYSA-N 492.507 3.326 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 14015982 VEXXCIDLKIYFGL-LLVKDONJSA-N 461.341 3.084 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2)n1 16050283 JNEZSATZATUJJM-UHFFFAOYSA-N 474.970 3.416 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc3n(C)c(=O)c4ccccc4n23)c1C 16322056 DWOPAXAYMSVFMH-ZDUSSCGKSA-N 453.524 3.066 0 40 JGAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)N3CCc4ccccc43)cc2)c1C 17176924 JBTSZVVVUSMALG-UHFFFAOYSA-N 461.518 3.341 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)N(C)C)cc1 20932190 SONONQJWTMXMQY-NRFANRHFSA-N 450.539 3.290 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)c12 21441647 ZYNYEHKXTZPMLC-QFBILLFUSA-N 496.589 3.185 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1 22097045 KCPXWUQJEOYCQM-UHFFFAOYSA-N 452.580 3.169 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4F)CC3)CC2)cc1 22639803 USJZDIZABMLNQO-UHFFFAOYSA-N 455.505 3.368 0 40 JGAB CCn1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2C)=C(C)N=3)n1 22745575 NXLRMUSKOLWPEK-YJADQXIJSA-N 487.585 3.300 0 40 JGAB COc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C 22903199 MUUWNERKWHYWFM-UHFFFAOYSA-N 453.476 3.193 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)CC2)c1C 22919558 OIOZPMJDUCGXBC-GDLZYMKVSA-N 499.615 3.437 0 40 JGAB COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O 23126693 WYRDITPHGNJKNQ-UHFFFAOYSA-N 471.311 3.061 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 24982914 GCVAGKOLFWWHSL-QFQXNSOFSA-N 493.585 3.268 0 40 JGAB COc1ccccc1[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1nccn1C 25519658 GBEGTFRBJFHAFX-QFIPXVFZSA-N 477.590 3.375 0 40 JGAB O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 25756268 NMRRHQHVYOTGFA-UHFFFAOYSA-N 483.571 3.432 0 40 JGAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(CCOc2ccccc2Cl)CC1 26082131 XVMUBZATAFNKSU-FQEVSTJZSA-N 450.004 3.379 0 40 JGAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc(-c4ccco4)nc4onc(C)c34)c2)CC1 29807188 WZJOMYWLABMGHL-UHFFFAOYSA-N 495.561 3.370 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)s1 32808673 KEIDZBQPXJPEEP-GFCCVEGCSA-N 462.471 3.345 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccn4)c3C(C)C)CC2)cc1C 32911739 JXFCQYYZGLLZEZ-UHFFFAOYSA-N 467.595 3.154 0 40 JGAB Cc1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1NC(=O)c1ccco1 57270713 MIHLHMYIDKUMDX-UHFFFAOYSA-N 464.497 3.376 0 40 JGAB CCCc1ccc([C@H](C)N(CC(N)=O)CC(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 58083233 WHCIVIQIRKEMQN-SFHVURJKSA-N 453.583 3.090 0 40 JGAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5F)CC4)[C@H]3C[C@]21O 61996981 ZYQCHTPYTIDECE-VTKWLLCYSA-N 460.590 3.226 0 40 JGAB biogenic Cc1ccc(C(=O)Nc2ccc(CN3CCC[C@@H](C(N)=O)C3)cc2)cc1S(=O)(=O)N1CCCCC1 62633068 ACJVRYFGBOWHCN-JOCHJYFZSA-N 498.649 3.119 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287005 QGTIGLGTBVSHDK-DEOSSOPVSA-N 496.633 3.410 0 40 JGAB CCN(CC)C(=O)N1CCC[C@@H](C(=O)OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)C1 95947495 XNCCSLDLHNSCJK-QGZVFWFLSA-N 479.624 3.431 0 40 JGAB CCCc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O 100134630 HTNYBWOOLHZZTE-QGZVFWFLSA-N 472.505 3.412 0 40 JGAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1 223013833 XAEDQWPZZOSVAX-UHFFFAOYSA-N 465.420 3.206 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1)c1ccccc1Cl 223413814 WAWZTIUQKBMFDD-UHFFFAOYSA-N 452.901 3.016 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223740179 BQBUZSUZMUXIKO-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 223791313 GSWXTYSFYLLADV-HXUWFJFHSA-N 452.960 3.186 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223881413 AJQOJXDBJXDJMO-MRXNPFEDSA-N 483.993 3.043 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)cc1 224078337 ULPGLHGWFDFFAO-SFHVURJKSA-N 477.602 3.087 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224151251 QKJHHLHOONRTEL-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224613111 AFLMWAFPRYDCSA-HSZRJFAPSA-N 473.639 3.001 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3cccc(CN4CCCCC4)c3)ccc21 224701948 ZGRKENAQWIIYOK-UHFFFAOYSA-N 453.608 3.450 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 225003368 SIJNIXRWVUPPOH-UHFFFAOYSA-N 496.004 3.496 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2)c(C)c1 226033288 XFGHDFRFDXIWIJ-UHFFFAOYSA-N 487.651 3.138 0 40 JGAB CCOc1cc(CN2CCC[C@@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccc1OCC(=O)O 257243040 IFGSMZNVZNCGSH-KRWDZBQOSA-N 451.527 3.184 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260744337 OHEOHJKURCEETR-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408640099 AHTDXPSEFXUAIF-PEYKTXOXSA-N 464.905 3.396 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408653090 HVOPFEZVSGPJCA-LJQANCHMSA-N 465.550 3.276 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409053413 JWCXLFARPCLTGK-RPWUZVMVSA-O 477.972 3.431 0 40 JGAB O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 509123191 KUQLHLJCKMZGTF-UHFFFAOYSA-N 474.521 3.401 0 40 JGAB O=C(Nc1ccc(F)cc1)N[C@@H]1C[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1c1cnc(-c2ccccc2)[nH]1 2332241845 RRBBGHKCWLCDOD-YVNJGZBMSA-N 463.513 3.149 0 40 JGAB O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2 3841454 YVJQWKQAFJLKOO-JKSUJKDBSA-N 476.624 3.172 0 40 JGAB biogenic,in-vitro COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccco4)c(=O)n2C3)cc(OC)c1 4236209 JWHUEGURTCNPIV-JKSUJKDBSA-N 478.505 3.362 0 40 JGAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCCCCC1)OCCO3 6445210 GGNJGEIUZQZOJA-JOCHJYFZSA-N 450.543 3.366 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccnc2)no1 6547978 XOSJSICJQPNIPW-PXDATVDWSA-N 491.548 3.166 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1 8397843 MLVPVSVMJVSXLX-XYSGSMRZSA-N 469.360 3.171 0 40 JGAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 8790392 CSEIMFYFORZMLJ-CGNZLSCGSA-N 489.613 3.400 0 40 JGAB biogenic COc1cccc([C@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1O 9348387 RZBFNZKFVIPXAB-HSZRJFAPSA-N 461.518 3.275 0 40 JGAB CCc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 9406718 CXYWVSDOQKGHSB-UHFFFAOYSA-N 480.366 3.422 0 40 JGAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)n2C)cc1 9516800 CFEHORIHCDMXSD-GFCCVEGCSA-N 487.607 3.171 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 9663651 QHMOVGCCGNURNX-SGANQWHYSA-N 483.521 3.008 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc([C@H]4COc5ccccc5O4)o3)ccc21 9666800 YSTQVEXJUUCXDM-HXUWFJFHSA-N 487.559 3.269 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 9674772 IWLMVNOILIGVLE-IAGOWNOFSA-N 476.718 3.343 0 40 JGAB Cc1cccc(-c2nnc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)o2)c1 9783840 HEEFCNDNULERBU-UHFFFAOYSA-N 499.574 3.408 0 40 JGAB COc1ccc(CCNC(=O)CSc2nc3cc(OC)c(OC)cc3c3nc(C)nn23)cc1OC 9838514 GUMOEPZOGWGWDV-UHFFFAOYSA-N 497.577 3.071 0 40 JGAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1 10218808 POGAMMDLBNMASG-UHFFFAOYSA-N 477.583 3.347 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCCCC3)cc2)cc1OC 10278879 SPLCVOSFWABUBQ-UHFFFAOYSA-N 475.611 3.135 0 40 JGAB O=C(NCCSCc1ccccc1F)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 10282186 USVAZUTUQDNAQV-UHFFFAOYSA-N 472.991 3.163 0 40 JGAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N4CCNC(=O)C4)c4ccccc4n3)ccc2c1 11436687 YFBZBYVPVWBZCR-UHFFFAOYSA-N 469.497 3.179 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(c4cnccn4)CC3)cc(-c3ccc4c(c3)OCCO4)nc21 11546298 SAEDOHHMXYSDOL-UHFFFAOYSA-N 485.548 3.203 0 40 JGAB Cn1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666166 YQPIUNCURFWZAM-UHFFFAOYSA-N 499.615 3.177 0 40 JGAB Cc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCCC2)cc1 11998717 OXFAREWJKXWRDU-QHCPKHFHSA-N 469.607 3.409 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN([C@H](C)c4ccccc4)CC3)CC2)c(F)c1 12783581 PAUUFRDFFZEDLD-HXUWFJFHSA-N 452.574 3.056 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)CC2)cc1 12801518 NFYWBJJGNJWGAA-VWLOTQADSA-N 485.650 3.439 0 40 JGAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCCN1C(=O)CNC1=O 12847722 MBKJUHUDOWSGSZ-AATRIKPKSA-N 471.728 3.308 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCNC(=O)C(C)(C)C)c1 12850150 LSJIPPSCXHRXLH-UHFFFAOYSA-N 461.584 3.401 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1nn(-c2ccccc2)c2c1CCC2 12877460 OXNVAPPAOADWMV-KRWDZBQOSA-N 457.534 3.197 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCN(C(=O)c2ccco2)CC1 12916043 XHWWUMSCUFAWCA-UHFFFAOYSA-N 474.439 3.268 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 13002317 OSSWJXBLXUWUBF-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)/C(=C/c2cccc(Br)c2)n2ccccc2=O)C1 13894928 BOAOEJAIZJETJQ-SQFNAUOLSA-N 459.340 3.411 0 40 JGAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1S(=O)(=O)N(C)C 15640680 BTLNDHIJMANVAM-UHFFFAOYSA-N 468.457 3.402 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1 16267401 XUOXQURYNFVGLM-DHZHZOJOSA-N 455.624 3.090 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(OC)c(C)c4)n3n2)cc1 17011321 OKKGSSVBGGYWLQ-UHFFFAOYSA-N 458.565 3.304 0 40 JGAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(C)cc1 17043302 QYPHSQXJRAEIPF-OAQYLSRUSA-N 472.588 3.013 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)N(c2ccccc2)C(=O)N=C1O 17044751 XYLFYXQAWOLEKJ-AFMDSPMNSA-N 471.517 3.418 0 40 JGAB O=C(COC(=O)/C=C/C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21)N[C@H]1CCCc2ccccc21 18061235 UWCBDGZOKOKRNX-MDIOPLHYSA-N 490.556 3.017 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccc(F)cc2)CC1 19860878 GHYYITLBKNIHGI-LJQANCHMSA-N 480.005 3.370 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CN(c2ccc(C)cc2)S(C)(=O)=O)n1C 19925930 SYOHZERWLMCDHI-UHFFFAOYSA-N 473.624 3.383 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC 20005605 IQDHKMHSGKIQEG-QFIPXVFZSA-N 497.573 3.191 0 40 JGAB CC[C@H]1CCCCN1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20106904 OCGOULNGMGZOPG-RPWUZVMVSA-N 463.688 3.432 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 20150683 KVZJZJYOCXJZBP-UECWXEIQSA-N 450.491 3.406 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Cl 20482384 TWKAXSIRYRKFSF-CYBMUJFWSA-N 482.942 3.081 0 40 JGAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)Nc3ccc(C(N)=O)cc3)c2n1 21655099 PTHZYYRZUBZWSM-UHFFFAOYSA-N 498.474 3.299 0 40 JGAB Cc1cc2nc(CSc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)cc(=O)n2o1 21935478 LBUJTGNNXXVAIY-UHFFFAOYSA-N 474.498 3.123 0 40 JGAB CCOC(=O)C1=C(CN(CC)Cc2cn(CC)nc2C)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 22820733 VFOQXFYONQVPHO-XMMPIXPASA-N 499.612 3.060 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccccc1 22851659 XLIPBJWCYRLVNX-QHCPKHFHSA-N 465.575 3.257 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)C2)cc1 23020911 DSAUHRVALCCBQK-IBGZPJMESA-N 497.573 3.258 0 40 JGAB NC(=O)[C@@H]1CN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2O1 23866480 FKKMTLSXYFZVJX-KRWDZBQOSA-N 468.863 3.250 0 40 JGAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN(Cc1nnc(-c2ccccc2Br)o1)C1CC1 23867059 URBLHENIVIRXDR-UHFFFAOYSA-N 488.342 3.154 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 23908114 XSWRGGMSJOGIRY-JLHYYAGUSA-N 479.602 3.424 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)nn1-c1cccc(C(F)(F)F)c1 24573273 FMOBBWNKSHTDSE-UHFFFAOYSA-N 498.505 3.453 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CSc3nccn3-c3ccc(C)cc3C)C2=O)c1 25058799 YYIBVSGYJSJEAT-XMMPIXPASA-N 479.562 3.088 0 40 JGAB CCOc1cc2c(cc1NC(=O)Cc1ccc(S(=O)(=O)N3CCCC3)s1)O[C@@H](C)C2 32756040 JKTKNJQPGNIWOY-AWEZNQCLSA-N 450.582 3.436 0 40 JGAB CC(C)(C)c1ccc(OCCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 32788089 ZICDSELXWBHCTL-HSZRJFAPSA-N 452.551 3.406 0 40 JGAB O=C(c1cn2c3c(cc(Br)cc3c1=O)CC2)N1CCN(Cc2ccccc2)CC1 33089005 UBBPRUXYILJSLL-UHFFFAOYSA-N 452.352 3.278 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc3c(c2)OCO3)cc1C 33731300 DDNMPKCTJMAYOX-UHFFFAOYSA-N 496.585 3.282 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35363491 ZPVUWKXKNOQDMB-UHFFFAOYSA-N 473.982 3.447 0 40 JGAB Cc1cc2nc(CSc3nnc(NC(=O)COc4cccc(C)c4C)s3)cc(=O)n2o1 35429447 NCLYFWCGFBQYJD-UHFFFAOYSA-N 457.537 3.374 0 40 JGAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1=O 36393159 NZNPQOWHGUULAV-HXUWFJFHSA-N 497.617 3.120 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCCC3)n2)c1 41104859 VEUSZFFZIJEWDG-GOSISDBHSA-N 468.579 3.401 0 40 JGAB CCOC(=O)c1sc2ncnc(N3CCC(C(=O)NCC(C)(C)CN(C)C)CC3)c2c1C 48310118 DAOLZTOQVQUITJ-UHFFFAOYSA-N 461.632 3.097 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 95346150 VLBXGJZRXFCWFI-QPXQOZNCSA-N 455.436 3.445 0 40 JGAB COc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc1OCC(N)=O 96116673 DIAATIICOIQSCC-KUHUBIRLSA-N 460.556 3.065 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccccc2)CC1 97134031 NRZVSOSPRJYRNV-SSPYTLHUSA-N 483.634 3.366 0 40 JGAB CCOC(=O)[C@@]1(C)C=C(Nc2ccc(NC(C)=O)cc2)C(=O)N1c1ccc(NC(C)=O)cc1 100899478 USAWDJKSOTXEIP-XMMPIXPASA-N 450.495 3.268 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(Br)cc1 101416140 BANGOKDXARERGX-HOTGVXAUSA-N 462.691 3.034 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O 222915159 DZCXSPBLXLNUOS-QHCPKHFHSA-N 487.666 3.390 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222956470 VHTWLIJAMQJGGV-NRFANRHFSA-N 459.612 3.129 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223100091 PIQTVPMAGLMSRH-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223879359 FLHFTNQUPBCDPS-KRWDZBQOSA-N 493.576 3.207 0 40 JGAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 223988260 NRXCOSOTHQVSEM-GOSISDBHSA-N 476.580 3.406 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 224065147 DPKCJSNEQWYXSI-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCN(C)CC1 224514623 DKNOXHDBBHWJLV-LJQANCHMSA-N 471.623 3.216 0 40 JGAB C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224529242 KWZOGDDKGWOTTJ-QGZVFWFLSA-N 465.566 3.422 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224609234 DAHWDFGQSFRFEN-NRFANRHFSA-N 494.057 3.400 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 225190945 OTJYVQXESTXLMQ-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 225253430 ZCWQMXSTEHTATC-QGZVFWFLSA-N 474.579 3.001 0 40 JGAB O=C(CSCc1ccc(Cl)cc1F)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 225368037 ISUIYJVZBPXLMW-UHFFFAOYSA-N 458.964 3.372 0 40 JGAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)S(C)(=O)=O)cc1 225492178 PMMIWSOVONWNPA-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB Cc1nccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225664982 AMPVTIDZGOHBBV-UHFFFAOYSA-N 488.982 3.416 0 40 JGAB COc1cc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc(OC)c1OC 254351799 VUEQPAZULUNLOB-UHFFFAOYSA-N 474.336 3.154 0 40 JGAB COc1cccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 260892719 DYSJGKJAVHHROT-LJQANCHMSA-N 459.612 3.152 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCC2)cc1 408589078 DPGYKNGCWCMENK-UHFFFAOYSA-N 477.539 3.309 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 408594971 RMGCQHMUCTXKFX-XMMPIXPASA-N 493.629 3.242 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408598310 YZWDIWFMXWCAOP-RMKNXTFCSA-N 469.651 3.411 0 40 JGAB COC(=O)c1c(NC(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCN(C)C2 408616120 WCAQJBPFGUICGU-ZDUSSCGKSA-N 485.587 3.212 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408669977 WRHCQLKYLBVBBV-WJWAULOUSA-N 480.904 3.456 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 408712967 DPZJQUSSYHYRAE-UHFFFAOYSA-N 470.378 3.423 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(C)o1 408992098 ZNJRRRQQXNKKGN-UIHGZKEASA-N 486.933 3.082 0 40 JGAB COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409073188 VJISBCJXSNEMAA-CXUHLZMHSA-N 463.259 3.233 0 40 JGAB Cc1nccn1CCCOc1cccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)c1 585273122 QVDNYSVLSZXWRC-SANMLTNESA-N 469.557 3.442 0 40 JGAB CC1(C)NC(=O)N(CCCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C1=O 585279754 GQQNBRCZOWYZHH-UHFFFAOYSA-N 499.583 3.331 0 40 JGAB CC(C)[C@@H](N)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 643556858 RAGXJDDNMODUEY-AREMUKBSSA-N 460.578 3.455 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccncc1)CC2=O)NC1CC1 958317819 POPAFBMGIJEDAF-GOTSBHOMSA-N 474.605 3.166 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 857557 PILUTESSOCFXSV-LJJBLSSYSA-N 457.555 3.290 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(C)c(Cl)c3)cc2c1 918615 RBBWFOPZYKGSES-UHFFFAOYSA-N 450.944 3.072 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3OC)CC2)ccc1Cl 3286024 PZRZZUXHVBXILV-UHFFFAOYSA-N 466.003 3.342 0 40 JGAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O 3402989 DVLYLMAXWMLFIC-FNZWTVRRSA-N 465.550 3.259 0 40 JGAB COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc6c(c5)OCO6)n4)CO[C@H]23)c1 5434046 ZNNVXKKIGGIZAW-JBJBFBLISA-N 492.488 3.076 0 40 JGAB biogenic,in-vitro O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(c2cccc(Cl)c2)CC1 8593698 HLDFMGJMWVMRNX-MRXNPFEDSA-N 454.017 3.151 0 40 JGAB CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(=O)O)CC3)c3c4c(c(=O)oc23)CCC4)O1 8876915 SRRWGIFTRNZEAD-UHFFFAOYSA-N 455.507 3.087 0 40 JGAB biogenic COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 8995011 HEZFUKYPTUOQNX-RUZDIDTESA-N 466.582 3.384 0 40 JGAB Cc1ccc(NC(=O)CNc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 9220506 HNVSQJPOJLEOEC-UHFFFAOYSA-N 457.474 3.085 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9238656 VGNKIBVSIULSMF-OALUTQOASA-N 459.959 3.333 0 40 JGAB CCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(F)cc3)c(=O)c12 9381470 IVWIQWOMYWJZLP-UHFFFAOYSA-N 461.471 3.045 0 40 JGAB COc1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1S(=O)(=O)N1CCOCC1 9396734 JSUNCIFCNUFIJS-UHFFFAOYSA-N 487.603 3.329 0 40 JGAB Cc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(C)c1 9491465 SAPKOQRAECEFJR-UHFFFAOYSA-N 457.596 3.172 0 40 JGAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)CC1 9562417 WRRRXBVKMLUQOD-UHFFFAOYSA-N 492.528 3.063 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(OC)c(O)c(OC)c1 10353844 YHXCTNKHUYJWTB-HXUWFJFHSA-N 472.519 3.063 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCc2ccccc2F)cc1 12469882 FTNJUBPPRFHKTF-LJQANCHMSA-N 457.527 3.001 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4cccs4)CC3)nnc2N2CCCC2)cc1 12636364 VHRNGGRNACRTTJ-UHFFFAOYSA-N 496.662 3.314 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2 12781108 DMWFSRGGULSZBS-KNEUKCCGSA-N 474.623 3.492 0 40 JGAB Cc1cc(C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)n1C[C@@H]1COc2ccccc2O1 12795245 RLLCTJOLFCDMKI-LJQANCHMSA-N 472.545 3.496 0 40 JGAB C[C@]1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(Cl)cc2)CC(=O)N=C2C=CC=CN21 12880188 KKZAWZAQMAFBJU-XMMPIXPASA-N 454.958 3.200 0 40 JGAB O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)F)cc1 13149691 BAZACHUVHCRSIX-GOSISDBHSA-N 468.478 3.013 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13506402 OXDFLPVRUYAGLZ-OAQYLSRUSA-N 461.584 3.045 0 40 JGAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)cc1 13551297 PRHVHHIEYZAWAY-QHCPKHFHSA-N 472.545 3.134 0 40 JGAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 14023313 MTDURCFGSWQVNK-VWLOTQADSA-N 465.506 3.236 0 40 JGAB C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1Cl 15934894 DPNUFOLNOQEFDM-LBPRGKRZSA-N 463.408 3.496 0 40 JGAB Cc1cccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 16009989 NNOLMORTMLJTPP-GIRPNKPCSA-N 471.488 3.007 0 40 JGAB Cc1c(NC(=O)CSCC(=O)Nc2cnc3c(cnn3C(C)C)c2)c(=O)n(-c2ccccc2)n1C 17526741 FELDZHNOLZLNHM-UHFFFAOYSA-N 493.593 3.120 0 40 JGAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1 19164885 MSUAJVLAMYPQKT-UHFFFAOYSA-N 463.490 3.466 0 40 JGAB C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=O)CSCC(=O)O)cc1 20572246 QSTUMFNQDWRLQS-CYBMUJFWSA-N 452.529 3.112 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O 20611021 YIZZGAVBEUIUKR-RUZDIDTESA-N 480.524 3.419 0 40 JGAB biogenic O=C(CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1)Nc1cccc(F)c1 20736570 FPMACIYSAJTYRW-NRFANRHFSA-N 489.345 3.452 0 40 JGAB Cc1cc2n(CN3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)c(=O)c3ccccc3n2n1 22788756 WPQDQFQRQAKTTR-UHFFFAOYSA-N 498.509 3.190 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Nc3cc(C(C)(C)C)nn3[C@H]3CCS(=O)(=O)C3)CC2=O)c1C 23361000 YZDFFUQQOTZZRJ-ROUUACIJSA-N 472.611 3.149 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)CCC(=O)c2ccc(SC)cc2)c(C(=O)OC)c1C 23597899 KAQZVLIXSLZHFW-UHFFFAOYSA-N 493.559 3.496 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 23639132 CWQQVGYOPITCQX-UHFFFAOYSA-N 469.632 3.493 0 40 JGAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(-n5nccc5C)cc4)CC3)[nH]c(=O)c2c1C 23935824 QOFGOKXOTYZSQI-UHFFFAOYSA-N 462.579 3.054 0 40 JGAB CCCCc1ccc(-n2nnnc2SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1 24535226 FBXBATTWOMRYFN-UHFFFAOYSA-N 479.653 3.133 0 40 JGAB O=C(c1ccccc1)N1CCN([C@@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)CC1 25436480 ZOWXTGZZAIGCRX-JWQCQUIFSA-N 461.587 3.089 0 40 JGAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 25954539 GFAFRDPYWWNTEF-UHFFFAOYSA-N 485.578 3.466 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccccc2OC)cc1 26688610 KXGTYCBHPFXJAV-OAQYLSRUSA-N 475.501 3.465 0 40 JGAB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@@H]1C 30884147 DGJUTBJABJEMNJ-MTWOVEBYSA-N 459.631 3.459 0 40 JGAB biogenic,in-vitro O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)Nc1cccc(Cl)c1 32640161 GPIAUPGDFMIFQF-DOTOQJQBSA-N 453.948 3.193 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@H]1CCCN(c2cnccn2)C1 32803725 RFBKRGUPJNPINO-ZDUSSCGKSA-N 455.868 3.462 0 40 JGAB COc1cc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)cc(OC)c1OC 32816970 ZNCKNVQJCBXXFT-SFHVURJKSA-N 455.902 3.399 0 40 JGAB C[C@@H](OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32910074 NYMGBHXXWRULJT-CYBMUJFWSA-N 482.484 3.364 0 40 JGAB COc1cc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c2N)cc(OC)c1 33169959 IJGOZCJDHFEWJC-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCc4ccccc43)CC2)c1C 34854160 AYRZIFAQODTDOL-DEOSSOPVSA-N 469.651 3.420 0 40 JGAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 36300683 HCQQZEQULYWCSL-ZJSXRUAMSA-N 456.550 3.150 0 40 JGAB COc1cc(OC)cc(C(=O)NCc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)c1 41077174 PTINLHRRKMEDQU-UHFFFAOYSA-N 456.911 3.419 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1Cl 44871978 AGSKGMVSIGVXOY-KRWDZBQOSA-N 480.030 3.415 0 40 JGAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57641054 OBUCIUYJJGOEGB-NZQKXSOJSA-N 478.553 3.297 0 40 JGAB O=C1COc2ccc(C(=O)C3CCN(S(=O)(=O)c4ccccc4Br)CC3)cc2N1 62613475 JKNRHMLUJHKFSW-UHFFFAOYSA-N 479.352 3.064 0 40 JGAB Cc1cc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)ccc1Br 67300355 OWKUMTXSCALEJR-UHFFFAOYSA-N 456.340 3.463 0 40 JGAB CCCn1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nc2ccc(C(F)(F)F)cc21 79199775 YSSGYGFBRPLEFV-UHFFFAOYSA-N 479.484 3.394 0 40 JGAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(F)ccc21 100821152 VBBUFNZUONIUEP-PAUVNJBASA-N 477.583 3.401 0 40 JGAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cccc(NC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)n1)OC2=O 100868520 LBALLYYZMFFFMB-VPBXCIAMSA-N 469.538 3.202 0 40 JGAB CCOCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(N)(=O)=O)ccc21 100873651 XTSOSAQSGJAMPE-GYHWCHFESA-N 459.593 3.007 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223010902 MUNXYUAOHFGVAY-NRFANRHFSA-N 473.639 3.403 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223703738 LJTRRDDKXCUGIJ-LEWJYISDSA-N 495.513 3.274 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 223866361 DCJTXWUDTDRLMQ-INIZCTEOSA-N 499.054 3.163 0 40 JGAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 224703939 CUSSRGILDVVDNH-UHFFFAOYSA-N 455.624 3.390 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224769430 WJUIVESCSDSGGH-NRFANRHFSA-N 473.639 3.485 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225057285 MLTPEMDFZQYBGA-UHFFFAOYSA-N 453.973 3.438 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225240439 CITNHVVZFUHUGD-LJQANCHMSA-N 482.558 3.155 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225513955 UEZNIFMJCKSHGH-FQEVSTJZSA-N 455.580 3.352 0 40 JGAB COc1cc(OC)cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C2)c1 257227150 FNXQVBFNAZBAPM-CYFREDJKSA-N 486.540 3.002 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408670373 ZSNDZRPWSYMCQW-UHFFFAOYSA-N 484.505 3.331 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1I 409408407 CIVMWNQDZQADRU-UHFFFAOYSA-N 453.323 3.105 0 40 JGAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cc1nn(C(C)C)c(=O)c2ccccc12 524731669 GTDTXNAKWKZXNR-GBXCKJPGSA-N 454.615 3.259 0 40 JGAB biogenic Cc1cnc(C(=O)N2CCN(Cc3ccccc3)CCCN(S(C)(=O)=O)c3ccccc3C2)cn1 643566654 FXSUDLSSMRZCOH-UHFFFAOYSA-N 493.633 3.099 0 40 JGAB O=C(NCCc1ccc2c(c1)OCO2)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 1615107892 QOHIAFQUTWDRMB-UHFFFAOYSA-N 474.557 3.477 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1 2282907 OWKXUXVGJFWNHE-UHFFFAOYSA-N 455.486 3.498 0 40 JGAB C[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 2493149 JGWQELSUJNJYBX-NMNUPHIUSA-N 470.319 3.200 0 40 JGAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)NCC(F)(F)F)nnc23)cc1 3511912 VOLTVPRXDVRJKL-UHFFFAOYSA-N 461.469 3.172 0 40 JGAB O=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]12 4222876 HXNWFQQORHTQLL-BSDSXHPESA-N 457.449 3.421 0 40 JGAB biogenic,in-vitro COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 6552354 OTOUFHGFBMJCEJ-WIOPSUGQSA-N 497.592 3.216 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCCCC3)n2N)c1 8685756 VJQKDARRUXTUAC-UHFFFAOYSA-N 494.687 3.011 0 40 JGAB COc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cccs1 8721409 DRHBFYSSYIXQLD-UHFFFAOYSA-N 489.594 3.440 0 40 JGAB Cc1cc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)ccc1C(C)C 8981105 PCRFNSRXDVMGIR-UHFFFAOYSA-N 450.532 3.296 0 40 JGAB Cc1ccccc1OCC(=O)NC(=S)NCc1ccc(-c2nn3c(C)nnc3s2)cc1 9142301 JHJCJYIVTXMJQC-UHFFFAOYSA-N 452.565 3.039 0 40 JGAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C 9263664 CNGYUKPRTVHXKB-UHFFFAOYSA-N 453.524 3.018 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)NC2CCCCC2)n1C 9302524 ZIVGZTWJDMFEAF-FQEVSTJZSA-N 473.599 3.212 0 40 JGAB COc1ccc(CCNC(=O)CSCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1 9580185 GZUHRLVCIIWBOL-UHFFFAOYSA-N 464.971 3.231 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O 9595190 AGMTVCPRZPIFCC-FCHUYYIVSA-N 467.635 3.274 0 40 JGAB CCN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 9637438 JHQULHYYNQPMRP-QFIPXVFZSA-N 477.030 3.274 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C(C)(C)C)cc3)c2)CC1 9641083 XIWFLVJBHBUGQL-UHFFFAOYSA-N 458.580 3.194 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 9716626 ULKKTYKLSWCMJJ-HOTGVXAUSA-N 465.597 3.112 0 40 JGAB CC(C)(C)c1ccc(-c2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)n2N)cc1 9779422 KZJSIYHRWYSJQC-UHFFFAOYSA-N 487.651 3.270 0 40 JGAB O=C(Nc1ccc(N2CCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br 9834491 AKYOEPIAZLWXMN-UHFFFAOYSA-N 494.411 3.323 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3ccco3)CC2)cc1C 9883123 DPHWRFATENOUTG-UHFFFAOYSA-N 471.579 3.025 0 40 JGAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)c1 9909012 DFGYWCKDNQIAPG-UHFFFAOYSA-N 465.940 3.408 0 40 JGAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 10058925 VMAGIUHGHUOQDI-UHFFFAOYSA-N 451.932 3.344 0 40 JGAB CSc1ccc(CN(C)C(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 11497459 FPWHEGIWXXNZTN-UHFFFAOYSA-N 461.653 3.072 0 40 JGAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C 12016152 YNMJBVBFMMKXKL-UHFFFAOYSA-N 452.598 3.225 0 40 JGAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12485702 JHDGQFXZNGZXLM-WIOPSUGQSA-N 493.535 3.214 0 40 JGAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12569066 LILWFYCPSGLLBW-HXUWFJFHSA-N 456.564 3.276 0 40 JGAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1OC 12737703 UJEJQKIAAIUXPG-UHFFFAOYSA-N 460.474 3.109 0 40 JGAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccc(C)cc1 12759660 NJGFEXLVJMPAPE-JOCHJYFZSA-N 490.526 3.364 0 40 JGAB C[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F 12825717 XXPOUBGPCZSJTQ-OAHLLOKOSA-N 499.967 3.109 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)cc1 12904978 USNCCZIMHMWQNY-UHFFFAOYSA-N 453.564 3.226 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)cc2)CC1 12934054 ARCAKEPIBTVJRY-WAOWUJCRSA-N 450.601 3.347 0 40 JGAB O=C(CCc1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 13083155 YLCYNQWONOPXGR-UHFFFAOYSA-N 460.513 3.453 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OC 13130186 WPMCZPBMHPKMJX-QGZVFWFLSA-N 482.562 3.308 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(Cc4ccccc4)s3)c2)C[C@@H](C)O1 13165263 MZXVUUIEJCJZIL-IYBDPMFKSA-N 472.592 3.179 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1c(F)c(F)cc(F)c1F 13572215 RKPZBKVCXHUZFQ-MNOVXSKESA-N 471.501 3.481 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13680129 VWQHMEBXPLNVBG-UHFFFAOYSA-N 473.576 3.202 0 40 JGAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 13944622 FQJCHNXKXCALLY-INIZCTEOSA-N 470.576 3.170 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2C)cc1 13955898 YDZDKAOWTVMXNJ-UHFFFAOYSA-N 463.922 3.277 0 40 JGAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1 14384594 IUMREMQWTJSFQG-GJZGRUSLSA-N 460.581 3.048 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)cc1 15589930 XICVRWKKDOVJGN-UHFFFAOYSA-N 465.531 3.105 0 40 JGAB COc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 15614424 FEXCFLDQKAAASN-KDURUIRLSA-N 499.633 3.419 0 40 JGAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16012526 DWIDHPPMEKNEDD-UAKAABGRSA-N 480.362 3.443 0 40 JGAB Cc1ccc(-c2csc3ncn(NC(=O)CCN4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(=O)c23)cc1 17184529 PNWQYSBVKALDHO-IRXDYDNUSA-N 464.547 3.069 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)c2ccc(Br)cc2)C(C)C)cc1 18408406 ZDZXVVNARDAYGY-IBGZPJMESA-N 468.369 3.487 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 19529642 ZHZSLMADHRXPPU-GOIZPCHYSA-N 486.524 3.093 0 40 JGAB Cc1ccccc1N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C 19941153 KXKZGEWVWSQSDO-UGAOPGRHSA-N 475.586 3.158 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nc2n1 21642784 DYSRZCPFQUWGPG-UHFFFAOYSA-N 485.923 3.249 0 40 JGAB COC(=O)c1cc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)oc1C 21966370 XRADVURNLYBXTK-UHFFFAOYSA-N 462.549 3.187 0 40 JGAB CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(C)(=O)=O 22252170 LQZGZQQOFRZNBM-UHFFFAOYSA-N 496.029 3.414 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CC1 22808940 NTPSXFRXSUUBII-UHFFFAOYSA-N 483.579 3.167 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 25499823 NAVNRFMBVZSVBZ-NRFANRHFSA-N 461.543 3.352 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(Br)s1 30853726 VPXGHINTJSDQNS-UHFFFAOYSA-N 469.404 3.007 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cc1 32869047 WECJUWMYOQXASE-SFHVURJKSA-N 473.529 3.420 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@]1(C)O3 33939940 JGNIQYOIBQIGCW-JLNVUZJCSA-N 479.621 3.341 0 40 JGAB O=C(CN1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1)Nc1ccc(F)cc1 35400102 LGIJGXJOHCEAHL-LJQANCHMSA-N 486.975 3.114 0 40 JGAB COc1ccc(-c2nc(C(=O)Nc3ccc(N4CCC[C@H](C(N)=O)C4)nc3)cs2)cc1OC 40105190 JWBTUECHVOUMKI-HNNXBMFYSA-N 467.551 3.176 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccc4ccccc4c3)C2)cc1 43759401 NDYPIVBISCDPDJ-NRFANRHFSA-N 468.575 3.444 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1Cl 44857311 NTMNOTBBCBQXDT-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB Cc1ccc([C@@H](NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)cc1 44948785 GDPJCXXTIAZNRO-VWLOTQADSA-N 466.559 3.438 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cnc(-c2ccccc2)nc1 48344464 VEKPECYYHPNVDD-UHFFFAOYSA-N 495.605 3.263 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN(c3ccccc3)CC2)ccc1C 57362842 VKDOEXMPQHQKPU-FQEVSTJZSA-N 458.628 3.175 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1OC 57491193 JPWIHLVHEFUTPQ-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)cc1 57713324 DYHZYEKYEYKUGG-UHFFFAOYSA-N 472.519 3.139 0 40 JGAB CS(=O)(=O)c1cnc2ncnn2c1[C@@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1 57730237 ZUCFKDGVENSJEX-OAHLLOKOSA-N 473.986 3.009 0 40 JGAB Cc1cccc(N2CCN(CC[C@H](C)NC(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 58948371 IQRIWQQFCRCJCS-QFIPXVFZSA-N 483.678 3.365 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)cc1 59246215 NDFZOFMNDUOOHR-BDPRQDHOSA-N 497.576 3.339 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1 69589400 QKMXXUBTWMYZAP-UHFFFAOYSA-N 480.590 3.475 0 40 JGAB COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c2ccccc2OC)c1 100396834 KQZDGUXTCDGRMF-XLYFVYOPSA-N 458.514 3.361 0 40 JGAB O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)c2cccc3c2n(c1=O)CCC3 100613844 TXIVFPUFTJQESD-UHFFFAOYSA-N 478.508 3.338 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c2ccccc2O1 222684220 GHOSBFPKCDMHDN-QHCPKHFHSA-N 496.541 3.142 0 40 JGAB COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc(OC)c1OC 222844116 QPSTWVDWMLYVDF-UHFFFAOYSA-N 478.611 3.238 0 40 JGAB O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223065447 ZEQXYLSBHGLCIS-NDEPHWFRSA-N 485.628 3.318 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(OC)cc1)S(C)(=O)=O 223263011 RMTJWFHULRKNAP-YWZLYKJASA-N 450.557 3.134 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccccc2)cc1 223742400 XFSQEOXEBNALOS-UHFFFAOYSA-N 484.574 3.484 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)ccc1Cl 224110278 ONVMLXNZRJOVQQ-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 224645375 IZUHBSMTHSMGFP-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225124204 ZEUNJYCMVACZHB-PMACEKPBSA-N 499.633 3.252 0 40 JGAB CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]21 257298660 RMUJMCVPSUNHTR-KIVIBHECSA-N 478.033 3.436 0 40 JGAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260901711 NDAPIMNFFYUCAE-FUHWJXTLSA-N 452.960 3.149 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260935168 IBMDYLFNCOJAHA-GOSISDBHSA-N 477.602 3.232 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccc(F)cc2)CC1 408535280 VSCXIHCRAMDQHI-UHFFFAOYSA-N 487.528 3.493 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671458 YDSIQXITTJCGSK-BDIVZWSOSA-N 454.567 3.349 0 40 JGAB CCOc1c(I)cc(/C=C2\SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409107113 UZCOIYVPGUGTNN-PGEKAQRJSA-N 491.303 3.296 0 40 JGAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCN(Cc2ccccc2)CC1 524733807 RMLWMCMBWBJYKM-AREMUKBSSA-N 466.541 3.146 0 40 JGAB COCC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cccc(F)c2)C1 585281779 ARAXQFDAANLPTF-LSCGWGKXSA-N 470.585 3.453 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)NCC(=O)Nc2ccc(Cl)cc2)cc1 594292701 AZTGMYCRLUKGTE-UHFFFAOYSA-N 451.976 3.349 0 40 JGAB COc1ccc([C@@H](CC(=O)NCc2nccc(OC)c2OC)c2cc3c(cc2O)OCO3)cc1 1547139415 PPXWEDWACFWQFR-QGZVFWFLSA-N 466.490 3.380 0 40 JGAB biogenic COc1ccc([C@@H]2[C@@H](C(C)=O)N3N=Cc4ccccc4[C@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1 2387246 QNWBJJHDGCDUMK-ZLNRFVROSA-N 474.513 3.498 0 40 JGAB COc1cc([C@@H]2[C@H](C(=O)OC(C)(C)C)[C@](C)(O)CC(=O)[C@@H]2C(=O)OC(C)(C)C)ccc1O 4111553 NEGISBZIWNYBCL-YBJWPOLQSA-N 450.528 3.124 0 40 JGAB O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(S(=O)(=O)c3ccccc3)C1)C2)C1CCCCC1 5437982 IZVQVWCGDLHIMP-PKOBYXMFSA-N 455.580 3.175 0 40 JGAB biogenic,in-vitro CCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 8631581 DTBXMLVKXILYNP-KURKYZTESA-N 475.563 3.311 0 40 JGAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1)C(=O)N(C)Cc1ccccc1 8686847 AAJPKRBDZASFOT-QGZVFWFLSA-N 467.547 3.274 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 8718601 QIVKXZAIGLXYGK-UHFFFAOYSA-N 455.363 3.272 0 40 JGAB COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8763691 VHLUNLNAGZXSEA-UHFFFAOYSA-N 457.552 3.188 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1 8824538 BRMSKDKLFCBQRF-VLIAUNLRSA-N 495.985 3.172 0 40 JGAB CCOc1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 8846712 ZHONDWQAILAUEO-HSZRJFAPSA-N 471.001 3.173 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@@H]2CCCC[C@@H]2O)S(=O)(=O)c2ccc(SC)cc2)cc1 8958895 UYZGIAJGLJQTJZ-YADHBBJMSA-N 478.636 3.422 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 9044758 MFFGCTAVWWFSEP-FCHUYYIVSA-N 486.528 3.228 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(Br)cc1Cl 9203188 ASXMQINUFMHCKW-UHFFFAOYSA-N 467.794 3.462 0 40 JGAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(N2CCCCC2)cc1 9206162 HEACXVARNAGENS-UHFFFAOYSA-N 474.602 3.151 0 40 JGAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(Cl)cc4Cl)nc32)cc1OC 9296915 RHURZFDUNIMAFV-UHFFFAOYSA-N 460.277 3.199 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CCS[C@@H]3c3ccccc3F)C2=O)cc1 9376968 UFRNXIYRXBQAEI-ZJSXRUAMSA-N 471.554 3.352 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)cc2)C1 9390479 XDZHUNLKJYDJMW-HUUCEWRRSA-N 466.506 3.427 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2=O)cc1 9492469 RDCZQTQSJAOUHP-QGZVFWFLSA-N 483.546 3.148 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9546789 XNXRGLUGFGRCBZ-ZFWWWQNUSA-N 454.643 3.248 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCCO3)n2CC 9586063 QMEPZTOHUNLVCM-UHFFFAOYSA-N 486.594 3.429 0 40 JGAB O=C(CNC1=NS(=O)(=O)c2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 9664254 LJFISZSFINRCOQ-UHFFFAOYSA-N 489.532 3.033 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)cc1 9714027 KLGJIEYRBXMFTR-UHFFFAOYSA-N 493.632 3.317 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2F)c1 9749146 LCOFYIAISHCWBC-SFHVURJKSA-N 461.559 3.131 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9783215 ONGGVAVLSFXQLM-AREMUKBSSA-N 493.629 3.363 0 40 JGAB Cn1c(=O)c2c(nc(NCCCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O 9886106 XZQIHIUZWOMEHX-UHFFFAOYSA-N 482.382 3.289 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 10111133 HFSQDQFMQYJZIZ-UHFFFAOYSA-N 459.612 3.273 0 40 JGAB O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 10375533 TUDWALBKMYYNFN-UHFFFAOYSA-N 459.568 3.461 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1coc(-c2cccs2)n1 10871296 JPJQPRPLBRMNNF-HNNXBMFYSA-N 469.585 3.259 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 12428057 YAFHDXCFXQMABC-UHFFFAOYSA-N 456.568 3.083 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)Nc4nc5c(s4)CN(C)CC5)CC3)cccc2c1 12558397 MXICWQNISJVTNX-UHFFFAOYSA-N 485.635 3.027 0 40 JGAB O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12881123 CUGGTKHOKHQMIB-UHFFFAOYSA-N 484.496 3.194 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)ccc1OC 12978561 UYEKDGBGQDBNGN-UHFFFAOYSA-N 463.487 3.272 0 40 JGAB CCOc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504818 IWXKHSWLQYZRPP-XMMPIXPASA-N 490.539 3.400 0 40 JGAB C[C@H](Sc1nnc(CC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1ccc2c(c1)OCO2 13568124 PEHIFJJYESRBEF-LBPRGKRZSA-N 473.942 3.498 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC(c1ccccc1)c1ccccc1 14022737 HVGPDNPTZXIQED-HXUWFJFHSA-N 480.586 3.381 0 40 JGAB C[C@@H]1CCc2sc(C(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)cc2C1 14171542 JOGJYGSABQHJEK-QGZVFWFLSA-N 477.652 3.126 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2 14398204 YDHTVIDSFPLODW-UHFFFAOYSA-N 471.000 3.274 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)cc1 16844833 OCCGIHJYCMDMFP-UHFFFAOYSA-N 464.478 3.433 0 40 JGAB CCn1c(=O)n(CCC(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21 17172402 MRIXLXYYCQOICI-UHFFFAOYSA-N 459.531 3.422 0 40 JGAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 17956003 HJSJYRRARIOUIZ-UHFFFAOYSA-N 465.940 3.215 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19222018 YLZIVGTWDHNNSW-URXFXBBRSA-N 456.550 3.150 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 19797346 IROHOJJDCMGNSF-NRFANRHFSA-N 464.540 3.031 0 40 JGAB CC/C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20323949 QZMHMSKPIPSFSY-QOJBNDRUSA-N 494.935 3.442 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)cc1Cl 20451835 LODQZHUJTQULCH-UHFFFAOYSA-N 482.942 3.083 0 40 JGAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 21782977 YSUNBJVDYFYCGC-UHFFFAOYSA-N 465.362 3.326 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCC(=O)c2ccc(C)c(C)c2)N2CCOCC2)cc1OC 22703357 OEFXONATIQZYKS-JOCHJYFZSA-N 454.567 3.473 0 40 JGAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC 22928719 SWOREFISHDMMTL-QHCPKHFHSA-N 450.587 3.353 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 23882389 UBRNCXABFULXHL-UHFFFAOYSA-N 483.634 3.203 0 40 JGAB NS(=O)(=O)c1cccc(CNC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)c1 25271573 FIGRBPQIJJGLTE-UHFFFAOYSA-N 473.348 3.258 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)N3CC=C(c4c(OC)cc(OC)cc4OC)CC3)cc2C1=O 28338478 JRUFLADILXDUOB-UHFFFAOYSA-N 494.544 3.274 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(Cl)cc(Cl)cc34)CC2)cc1 32853413 PQFVNXQJQZEJOW-UHFFFAOYSA-N 453.351 3.456 0 40 JGAB CCOc1ccc(N[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)N(C)C 32853674 WHQOGLBHUZXHLZ-OAQYLSRUSA-N 458.540 3.424 0 40 JGAB COc1ccc(CC(=O)N2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1OC 40150295 VPIMEWKPHFKJKL-WOJBJXKFSA-N 489.613 3.001 0 40 JGAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)N3CCN(c4ccccc4)CC3)c2=O)n1 49002627 DXVVTDLBIQFPTC-UHFFFAOYSA-N 455.518 3.223 0 40 JGAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F 56896426 XSDFTQYUDZLAQS-JOCHJYFZSA-N 476.524 3.341 0 40 JGAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2cccc(C(=O)N3CCSCC3)c2)c(C)c1 58158573 KOMHLHZJSLEJRF-UHFFFAOYSA-N 468.623 3.310 0 40 JGAB C[C@H](Cn1nc(-c2ccco2)ccc1=O)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 61984049 QMDIKNNRPKOHFC-CQSZACIVSA-N 485.547 3.035 0 40 JGAB CCn1cc(C(=O)N(C)C2CCCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337524 DTPYQUVMKAFGCR-UHFFFAOYSA-N 494.061 3.472 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N(C)C3CCN(C)CC3)cc2)cc1C 78648411 BLNZGGLIAIVTNG-UHFFFAOYSA-N 458.628 3.141 0 40 JGAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc3cccc4c3n(c2=O)CC4)CCO1 96117775 XFGDPVBAOWKYEH-MGPUTAFESA-N 466.563 3.365 0 40 JGAB Cc1cc(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 96908285 VHBGMWZAVVDQMM-LJQANCHMSA-N 486.663 3.075 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 100399173 PLMWNQYWZSDOMT-DLQIGINHSA-N 486.524 3.355 0 40 JGAB COCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(S(N)(=O)=O)ccc21 100872944 LDAZOLFKMQQQIS-FXBPSFAMSA-N 460.364 3.045 0 40 JGAB Cc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c(C)c1 101189419 LBKPGWROXLNOKJ-UHFFFAOYSA-N 451.596 3.452 0 40 JGAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc[nH]3)c2=O)=N1 102443105 UQROUPBUHGRFEJ-IMEWXKHHSA-N 458.543 3.412 0 40 JGAB COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N23)c1 103458334 NINRGKXLZNAIJJ-VFDWWEJVSA-N 472.541 3.332 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1 107880881 JQKJIZYJDQDHSK-AWEZNQCLSA-N 455.540 3.054 0 40 JGAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 109038549 DLCKMEOTKBQOPG-UHFFFAOYSA-N 456.524 3.403 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCOc2ccccc21 222635610 OTISZCVXJUGPHQ-UHFFFAOYSA-N 452.532 3.012 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222810212 BDTDMBQQMHZEEH-QGZVFWFLSA-N 492.041 3.267 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222935970 DRKWJWXCLHBPFK-QHCPKHFHSA-N 463.578 3.437 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 223123526 KIWZZOBOVLBZBE-UHFFFAOYSA-N 477.999 3.263 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223584452 HJTIRMVYYRUGDQ-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)n2)cc1OC 223606051 PKFAWPIVZMVRGX-UHFFFAOYSA-N 486.550 3.010 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 224022322 UGEXZEKQVQQPOJ-HSZRJFAPSA-N 458.624 3.473 0 40 JGAB Cc1ccc(C)c(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224393055 HXCRDULEEVTBEN-HXUWFJFHSA-N 460.596 3.441 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224585029 SZANZNWKVVEEQT-JOCHJYFZSA-N 465.550 3.015 0 40 JGAB COc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl 224600287 PYCFVPNVGAXNEQ-UHFFFAOYSA-N 466.003 3.027 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224644353 FFTGKWDAGXSTAV-QHCPKHFHSA-N 491.629 3.480 0 40 JGAB O=C(CCc1ccccc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225427899 BIJWFQSXAIWELX-UHFFFAOYSA-N 491.661 3.303 0 40 JGAB biogenic,in-vitro Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@H]4C2=O)c1 245227884 XKFZCVNDBSGGSG-WPTPLBJSSA-N 466.578 3.216 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@@]3(C)C[C@H]1CC(C)(C)C3)C2=O 245285363 WRYZCGJOJNHAPK-MZXZQTHYSA-N 461.603 3.094 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 257237125 HFHGXWKELXJKHI-UIOOFZCWSA-N 472.589 3.024 0 40 JGAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260760889 BUMZVEYDFYWGAU-QFBILLFUSA-N 464.584 3.443 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260936379 YNBHEWLAUJFVHG-LJQANCHMSA-N 477.602 3.090 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260971079 MMHSSVFDWSDJKN-URXFXBBRSA-N 487.666 3.380 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408660388 LDBPSGDSGRCIQS-ZYNNUQKQSA-N 480.904 3.456 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc3c(cc2Br)OCO3)C1=O)N1CCCCC1 409375005 CZSFQESQPAOHRO-VIZOYTHASA-N 453.314 3.227 0 40 JGAB CC(=O)N1CC(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)C1 643583723 GPQWWYFMGXXBDX-VWNXMTODSA-N 455.599 3.330 0 40 JGAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccnc1Oc1ccc(C)nc1)C2 1848355822 WBGCPVSIJJHFDJ-FKCDAAJZSA-N 471.561 3.259 0 40 JGAB CC(C)N1CCN(C(=O)CCc2ccc3c(c2)CN(C(C)C)CC(=O)NCCCCCO3)CC1 1848441841 UFHVPWCZNLQHRI-UHFFFAOYSA-N 472.674 3.061 0 40 JGAB O=S(=O)(c1ccccc1)C(Br)(Br)S(=O)(=O)c1ccccc1 832357 RSVFRADLELXFTL-UHFFFAOYSA-N 454.161 3.335 0 40 JGAB O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1352149 VGFVVKBZEPAGJE-MRXNPFEDSA-N 466.904 3.375 0 40 JGAB O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378124 RTSQIQXVINCWJF-UHFFFAOYSA-N 460.442 3.464 0 40 JGAB COc1ccc(/C=c2\sc3nnc(CCC(=O)Nc4cccc(C(F)(F)F)c4)n3c2=O)cc1 1618368 ZGSQXJDKPNRYSI-BOPFTXTBSA-N 474.464 3.297 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2278421 YTUINZYIEIDEFA-CNSVBDKNSA-N 498.988 3.469 0 40 JGAB CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 2400936 JEDHFULELAPUTL-NRFANRHFSA-N 467.419 3.396 0 40 JGAB CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1 4411020 NTBJJRMOHOYDPS-UHFFFAOYSA-N 486.575 3.455 0 40 JGAB COc1ccc(NC[C@@H](O)COc2ccc(OC[C@H](O)CNc3ccc(OC)cc3)cc2)cc1 4420562 OOKCWSZTQMGGTK-FGZHOGPDSA-N 468.550 3.407 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C2=O 8965560 MBCILRJYEBGXEA-DWXRJYCRSA-N 462.550 3.098 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8965563 NSZBGVZGSOIDJU-NRFANRHFSA-N 466.559 3.197 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)[C@@H](NC(N)=O)c3ccccc3)cc2)cc1C 8988615 BPVKRCLLUXGVNL-QFIPXVFZSA-N 467.547 3.444 0 40 JGAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9222676 VPJYPHXEWPUVQU-QGZVFWFLSA-N 458.367 3.424 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1O 9234090 BEOGWPRTNNVYSK-STZFKDTASA-N 483.546 3.303 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 9353535 WDYFXRDLHKTIPV-KRWDZBQOSA-N 471.529 3.451 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1 9438489 PCUZJFBJYXGKQR-ROUUACIJSA-N 456.564 3.099 0 40 JGAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnnn2C)cc1OC 9485983 IWCPGCLHURFTEW-HXUWFJFHSA-N 465.539 3.056 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9603424 ZNFKVCRCALXODG-FQEVSTJZSA-N 471.517 3.176 0 40 JGAB COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9729789 GISDZZJFBVBFBH-UHFFFAOYSA-N 451.548 3.458 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9746283 AMOKIOPYMDKQIV-HXUWFJFHSA-N 487.622 3.309 0 40 JGAB COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c(C)c2c1 9798965 OMFXLAVXEXEEOK-UHFFFAOYSA-N 486.546 3.058 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCCc2ccccc21 9871572 RNPUSZLKRHROCS-UHFFFAOYSA-N 456.564 3.228 0 40 JGAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)COc3ccccc3C)cc2)cc1 10041313 UEHIECPITIALTI-UHFFFAOYSA-N 475.497 3.444 0 40 JGAB CC(C)C[C@@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)c2ccccc2C1=O 10216601 ZWSDZFPGGUHJPX-NRFANRHFSA-N 491.544 3.303 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](CC(C)C)N3CCOCC3)c2)cc1 12560550 ANEQLWLKODUGMG-QFIPXVFZSA-N 489.638 3.363 0 40 JGAB O=C(Nc1cccc(N2CCCC2=O)c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12677704 YGFDVTDZJHAOGG-GHRIWEEISA-N 453.564 3.465 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)c12 12682775 WSRQDDBXGMJVST-IBGZPJMESA-N 493.589 3.356 0 40 JGAB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C 12752239 ROVYKWYVZPBITO-UHFFFAOYSA-N 454.390 3.034 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)ccc1Br 12853126 UZQIDNJUEZYCDC-HNNXBMFYSA-N 491.411 3.062 0 40 JGAB COc1ccccc1[C@H](CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)N(C)C 12993109 CQURGZMMCJYSEQ-SFHVURJKSA-N 454.596 3.155 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)c1 13059173 FYCSCVZSBFHHOB-UHFFFAOYSA-N 472.607 3.291 0 40 JGAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13141503 HKJXNZJDMXDZPB-OAHLLOKOSA-N 479.514 3.344 0 40 JGAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13495995 XCHZYHFJSCGPPA-HSZRJFAPSA-N 464.545 3.346 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1 13582724 ZVTUPHQNFABUCH-UHFFFAOYSA-N 464.540 3.309 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c1 13949563 UJQZSVBNAYTMJS-HNNXBMFYSA-N 454.570 3.068 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)N(Cc4ccccc4)C(C)(C)C)c3c2)C1 14735424 ZXMKXMCTVIJAED-IBGZPJMESA-N 499.637 3.108 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1 18967781 LQNWAWVSKZMRRT-UHFFFAOYSA-N 465.506 3.326 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1cccc2nsnc12 19077080 FJDAZPAOQVWMJD-UHFFFAOYSA-N 494.982 3.315 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1C 20017357 WTRNPLLGZWOXJK-LJQANCHMSA-N 476.595 3.128 0 40 JGAB C[C@H]1CN(Cc2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)n2)C[C@@H](C)O1 22300265 NQJULYOYXVFNMA-QKLQHJQFSA-N 468.579 3.325 0 40 JGAB Cc1nn(Cc2ccc(C(=O)N3CCN(Cc4c(C)nn(C)c4C)CC3)o2)c(C)c1Br 22747349 RSASLQWCRMPHSH-UHFFFAOYSA-N 489.418 3.212 0 40 JGAB Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4c(Cl)c(C(F)(F)F)nn4C)nc13)O2 22749084 UXKBITVZYJUFAM-SNVBAGLBSA-N 490.837 3.248 0 40 JGAB Cc1cccc(CN2CCN(CC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 22920289 XIOIHZVRMHOMGZ-UHFFFAOYSA-N 462.516 3.229 0 40 JGAB COc1ccccc1O[C@@H](C)C(=O)N(Cc1c(F)cccc1Cl)[C@H]1CCS(=O)(=O)C1 28231634 OIPLTECRLCZSJT-GJZGRUSLSA-N 455.935 3.471 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 31348535 UPNIUHXVLHQKCV-UHFFFAOYSA-N 459.474 3.114 0 40 JGAB C[C@H](NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)c1ccccc1 33620031 YFTINSDEAZDWIL-NRFANRHFSA-N 493.567 3.334 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c1OC 34854201 WHHHTQZCTHMUMP-MDZDMXLPSA-N 486.502 3.125 0 40 JGAB COC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)o1 36615095 DTESUBBLBFYWBX-UHFFFAOYSA-N 458.492 3.177 0 40 JGAB CCOc1cc2c(cc1CNC(=O)Cc1ccc(S(=O)(=O)N3CCCCC3)cc1)O[C@H](C)C2 39981631 GDDSXXXXCFRQOS-GOSISDBHSA-N 472.607 3.442 0 40 JGAB COC(=O)c1c(CC(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)[nH]c(C(C)=O)c1C 39984955 APPIDRSXRLUWRC-GASCZTMLSA-N 489.594 3.445 0 40 JGAB O=C(CSc1ccc(N2CCC[C@H](C(=O)NC3CC3)C2)nn1)Nc1cccc(Br)c1 49006550 LVQFNVDTWMPXOG-AWEZNQCLSA-N 490.427 3.465 0 40 JGAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C 57486119 HJCHZZDNMFXXSI-UHFFFAOYSA-N 463.515 3.257 0 40 JGAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2cc(C)on2)cc(OC)c1O 96115886 XJXJORCCHALKLT-PGRDOPGGSA-N 464.430 3.344 0 40 JGAB biogenic COc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1OCC(N)=O 96116674 DIAATIICOIQSCC-LIRRHRJNSA-N 460.556 3.065 0 40 JGAB Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)s1 97138106 JLJWYIGIOGRWQF-SFHVURJKSA-N 471.970 3.171 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 138286541 FJMWXYDYEBSDBJ-VPBXCIAMSA-N 481.508 3.465 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222462875 VSZCYMUMVYBXDH-IBGZPJMESA-N 467.591 3.078 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)CC1 223717785 GHSAHKAWMLCQSC-UHFFFAOYSA-N 473.595 3.184 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224084427 WVAULHQMXBHXQV-FQEVSTJZSA-N 473.639 3.172 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224195311 QXMGAHMPIMZVON-QHCPKHFHSA-N 473.639 3.321 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1-n1ccnc1C 224275050 UFCVHBNRZHFHBA-JOCHJYFZSA-N 456.568 3.050 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225106890 ILALLNBNTRUKRV-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225118924 AQLKVCJPVJMAMQ-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OCC 225552418 DTILXTQXSYQHJP-UHFFFAOYSA-N 476.580 3.375 0 40 JGAB COc1ccc2c(c1)[C@@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)CC(C)(C)O2 225832215 WKXYBDGVEHUMMQ-IBGZPJMESA-N 450.532 3.015 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)CC2)c1 225924452 SZNAQKODVWYFKO-UHFFFAOYSA-N 499.662 3.398 0 40 JGAB COc1ccc(NC(C)=O)c(NC(=O)CN2C[C@H]3CCC[C@H](Cc4cc(C)ncn4)[C@H]3C2)c1 257270748 MVNFMZUZLFTVGU-WOIUINJBSA-N 451.571 3.281 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c1 408702418 FUZNXWFVOKADFJ-UHFFFAOYSA-N 476.551 3.062 0 40 JGAB CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC)C2=O)cc1Br 409175403 YQVIYUGHLCPLSZ-KPKJPENVSA-N 476.121 3.066 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1O 409216002 HEKJROCLFGPMRK-VIZOYTHASA-N 478.274 3.224 0 40 JGAB C[C@@]1(c2ccc(NC(=O)c3nnn(-c4cccc(C(F)(F)F)c4)c3C3CC3)cc2)NC(=O)NC1=O 523323981 BBSSWWQTMDCTAY-QFIPXVFZSA-N 484.438 3.470 0 40 JGAB CCc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)c1 585280904 BZRHWYGSTJVALI-BDYUSTAISA-N 483.584 3.430 0 40 JGAB COCC12CCCCN(C(=O)c3ccncn3)CCOc3ccccc3C(=O)N(CC1)CC2 643575619 SQEDCFLYAYUZBB-UHFFFAOYSA-N 452.555 3.051 0 40 JGAB Cc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)c1 2037942816 FVXGXZUXALLMIW-UIOOFZCWSA-N 469.557 3.176 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 2122700 SNZQFYCYSSWEAT-ZLOXQWCVSA-N 484.549 3.419 0 40 JGAB biogenic COc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)N2CCN(c3ccccc3)CC2)c1 6297840 DPZDRAHWWGRNQS-UHFFFAOYSA-N 473.529 3.453 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 8752125 HYFXQNZRXIHZPX-HXUWFJFHSA-N 493.585 3.161 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc3n2N=C(c2ccc4c(c2)OCCO4)CS3)c1 9317988 HIJCMTUEPVAMDN-UHFFFAOYSA-N 485.591 3.105 0 40 JGAB O=C1CCc2cc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)ccc2N1 9376895 QPHMPNVZPWQEDK-UHFFFAOYSA-N 463.563 3.023 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)c(C)s2)CC1 9412529 VXDRMYRXYDOONX-UHFFFAOYSA-N 462.597 3.091 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2COc2ccccc2)CC1 9447117 SEUSGECCRXKJPN-UHFFFAOYSA-N 455.536 3.017 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)NCc1ccco1)n2CC 9467673 GZXHGPYFVJPVLJ-HNNXBMFYSA-N 464.613 3.477 0 40 JGAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1 9468954 PNXIZLGBSQMBHS-UHFFFAOYSA-N 478.574 3.344 0 40 JGAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2cncn2)cc1 9586836 RUHQQAMESXTBDN-LJQANCHMSA-N 467.595 3.252 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 9595200 AGMTVCPRZPIFCC-YADHBBJMSA-N 467.635 3.274 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c(Cl)cccc1Cl 9662514 RPWUVWLFSIOSGO-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 9699370 ZNYADZSQKQFQPW-UHFFFAOYSA-N 451.552 3.470 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCCN(C)C)c2c1CCC2 9745760 DCRGMMYJNRTQED-UHFFFAOYSA-N 450.992 3.077 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCO4)CC2)cc1 9779866 CBCCRRXQLYQYTN-VMPITWQZSA-N 462.955 3.314 0 40 JGAB COc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1OC 11758485 WNJXWKUCMRTXIC-UHFFFAOYSA-N 454.487 3.157 0 40 JGAB CCOc1c(Br)cc([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1OC 12551858 QXJDXNPMHJCHDZ-LJQANCHMSA-N 488.342 3.464 0 40 JGAB O=C(CN(Cc1ccco1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1 12715076 PFKQFXZWIZMNOR-UHFFFAOYSA-N 470.551 3.421 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12814714 FWIIRYFOSRSWCY-UHFFFAOYSA-N 470.570 3.345 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCS3 12867260 GYKSSXZUDHOURI-LLVKDONJSA-N 490.632 3.430 0 40 JGAB C[C@@H]1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1 12870399 JIIQMVLXLLJGRL-CQSZACIVSA-N 477.410 3.196 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1 12921925 WOMDSPNFGSPNEB-UHFFFAOYSA-N 480.652 3.369 0 40 JGAB COc1ccc(C(=O)CCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1OC 12993120 YFUUIVZHRYJEMA-UHFFFAOYSA-N 463.328 3.493 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)c1C 12996795 FIQAMIWADBMQEK-UHFFFAOYSA-N 461.628 3.215 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 13038838 UBDPNGFWPIBSNQ-UHFFFAOYSA-N 483.678 3.427 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 13117586 DBLJGHCCDGEGGH-UHFFFAOYSA-N 480.521 3.149 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 13163696 GRCWDKSOHNUKCY-QFIPXVFZSA-N 473.595 3.264 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509071 VQBSFQCMGMPNPM-XMMPIXPASA-N 479.487 3.247 0 40 JGAB CCN(C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1 13527521 DETVZPJTBMDZDB-OAHLLOKOSA-N 458.561 3.156 0 40 JGAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 16574918 LGINDUBYBVTULJ-UHFFFAOYSA-N 470.595 3.135 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)ccc21 16810667 YIOWVWHHGQSLAB-BFUOFWGJSA-N 457.914 3.163 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccnc2)CCC3)cc1 19819180 IZPDFGALVJJQOG-UHFFFAOYSA-N 464.547 3.177 0 40 JGAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc12 19879265 GZFRGEOABRTEFM-QFIPXVFZSA-N 465.594 3.411 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccc(Br)c(C)c1 20044426 XCRAQZPXBZMCEC-UHFFFAOYSA-N 471.373 3.470 0 40 JGAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20105911 HKFBTBGUKAQALD-NRFANRHFSA-N 462.568 3.129 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O 20611023 YIZZGAVBEUIUKR-VWLOTQADSA-N 480.524 3.419 0 40 JGAB biogenic C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 21329741 AUULTVWPXGNSSK-IAGOWNOFSA-N 480.608 3.285 0 40 JGAB Cc1ccsc1CN(C(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)[C@@H]1CCS(=O)(=O)C1 21786315 LYVGMVQNBXABGX-MRXNPFEDSA-N 474.560 3.312 0 40 JGAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1OC 22626608 OLOJYDFFDMTABF-GOSISDBHSA-N 460.556 3.140 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 22805523 LDQHGKCFTINDIH-DEOSSOPVSA-N 465.594 3.120 0 40 JGAB Cc1nc(C2CC2)nc2sc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)c12 22894891 RRLYGVJVHSUMMD-UHFFFAOYSA-N 486.619 3.136 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)o1 23989300 JEOTZGAACSLFDO-UHFFFAOYSA-N 483.525 3.346 0 40 JGAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23995207 AYRUAVTURKTRSQ-UHFFFAOYSA-N 459.575 3.439 0 40 JGAB COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 25781265 GRDVOPLNSFBDFE-ICSRJNTNSA-N 474.579 3.344 0 40 JGAB Cc1noc2nc(-c3ccco3)cc(C(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)c12 28805055 MABUSHXNJJIYDL-DEOSSOPVSA-N 459.462 3.379 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 30871853 FSHAHGPOSOTZTL-UONOGXRCSA-N 470.975 3.398 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)N(C)Cc2cccnc2)c1OC 32731374 ZTCBNTNVVMHPRU-UHFFFAOYSA-N 459.499 3.311 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(CCC3CCCCC3)n2N)cc1 32946491 VVWRVKIHIPHFBR-UHFFFAOYSA-N 494.687 3.266 0 40 JGAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)nc3s2)c1 32996239 HRCPFQNHXBGACC-UHFFFAOYSA-N 495.630 3.254 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1F 57486452 PNXWHUAZQAGYCV-UHFFFAOYSA-N 467.478 3.088 0 40 JGAB O=C(C[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21)Nc1ccc(Cl)c(C(F)(F)F)c1 100257253 LMJRVUAQXXSVRW-LLVKDONJSA-N 469.851 3.497 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 108987599 PAMMFJAVNDZGJB-JLCFBVMHSA-N 459.568 3.191 0 40 JGAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 217603605 MATJXMNZTLPUPO-UTYOUJENSA-N 490.990 3.038 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccncc1 223129239 OTHGJTGRCKVMBU-JWQCQUIFSA-N 476.650 3.248 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223418647 PQDZFXPRDJNNLM-OAQYLSRUSA-N 477.602 3.314 0 40 JGAB O=C(NCCc1ccc(F)cc1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224002932 WWRGNGGXBTYZSK-UHFFFAOYSA-N 481.593 3.305 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224154164 RDSCZHDJHLGFRG-NRFANRHFSA-N 489.638 3.022 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224221248 CHOXTGVQJVLULN-QFIPXVFZSA-N 497.617 3.006 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224259314 AMDVWWKNCOSYBE-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224654543 FOMJOJBUYSHOAO-UHFFFAOYSA-N 480.030 3.417 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1 224781194 BJDREIIAQYBVQY-UHFFFAOYSA-N 459.612 3.207 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225468441 RGUBSRGSPIQNEK-NFBKMPQASA-N 473.639 3.483 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)NCC2(c3ccccc3)CCOCC2)Oc2ccc(Cl)cc21 225487241 OVASMXVXGBKVON-NRFANRHFSA-N 478.998 3.122 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1C 225582428 OQMILSDPVAMEIZ-IBGZPJMESA-N 477.602 3.150 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260737283 LYLDBCJRYLUIOO-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC)s3)Oc3ccc(C)cc32)cc1 260790454 BFQRYILCSSJXKI-QGZVFWFLSA-N 492.604 3.172 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 260830806 SEZYFYHCTNPHSI-QHCPKHFHSA-N 455.624 3.049 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261009264 TYDZFQCIKFTLTP-IRXDYDNUSA-N 481.565 3.063 0 40 JGAB COc1cc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2cc1OC(=O)[C@H](C)OC(=O)[C@@H](C)OC 263583567 KFHLYAUADACOEL-KGLIPLIRSA-N 484.457 3.266 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 408654869 BVJOHYKEDMJLMF-YHURMRGJSA-N 480.948 3.464 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCOCC4)cc3c2)c1 408712899 AFPDYHKFGNKFQD-UHFFFAOYSA-N 462.549 3.192 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2cc(Br)c(Br)o2)C1=O)Nc1ccc(F)cc1 408950100 DKGMICHHVFMQNY-SDQBBNPISA-N 487.079 3.475 0 40 JGAB COc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1OC 409104964 LRHMNYYOKMPMQS-CXUHLZMHSA-N 474.311 3.306 0 40 JGAB CC(C)CSc1nc2ccsc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889056859 AZBJYURRHYZYMD-MRXNPFEDSA-N 456.593 3.325 0 40 JGAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3ccnc3)Cc3ccccc31)N2Cc1ccccn1 2037940840 QYSQCBLSRIQQQN-FTJBHMTQSA-N 486.620 3.487 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1ccnc1C 2037946896 SFKCQCDIBGCGER-SVBPBHIXSA-N 499.583 3.185 0 40 JGAB O=C(Nc1ccc(F)cc1)N[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@@H](O)[C@H]1c1cnc(C2CC2)[nH]1 2332241919 ISSIPZMLWHKZTA-KKSHJYNMSA-N 477.540 3.397 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C)cc1 650473 ZQLHMXDHICPWHI-UHFFFAOYSA-N 486.550 3.415 0 40 JGAB COc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)cc1 919599 BHXMILSJEYLFDO-UHFFFAOYSA-N 470.547 3.441 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3F)n2)c(OC)c1 1339713 GVBQWLBVABVXOC-UHFFFAOYSA-N 476.468 3.387 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)NC[C@H]2CCCO2)cc1 2461056 VYAUTHZTTGZUDK-OAHLLOKOSA-N 462.549 3.463 0 40 JGAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)NC[C@@H]2CCCO2)cc1 3335390 BHAVQAQRYJCOON-WKRCLWGVSA-N 479.558 3.496 0 40 JGAB CN(CC(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 3343446 ULFCJPXZPLFXQQ-UHFFFAOYSA-N 466.987 3.331 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c2ccccc2N1 3347270 XIAXQPVMBNOVIE-CQSZACIVSA-N 455.565 3.263 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 3349485 VAALAYSXFHBVPD-UHFFFAOYSA-N 464.609 3.362 0 40 JGAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)NCc1ccco1 3458911 BXVNZNQDSGIQHS-UHFFFAOYSA-N 450.476 3.377 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1c2c(nc3ccccc13)CCCCC2 3505265 XJYXSSWTKFICKQ-UHFFFAOYSA-N 461.518 3.238 0 40 JGAB CCOCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 4383506 MQXJLMGPJRDIFV-DEOSSOPVSA-N 469.582 3.373 0 40 JGAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccccc1 6198455 ZJGWYZFFKURHKZ-UHFFFAOYSA-N 480.634 3.170 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1)OCO3 6445592 AVYHBASJEVLCFK-QGZVFWFLSA-N 476.938 3.280 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(OC)c(OC)c1 6632158 LDCKFGICZPXSLQ-LJQANCHMSA-N 498.559 3.223 0 40 JGAB COc1ccc(-n2cc3c(c2-c2cccc(Br)c2)c(=O)n(C)c(=O)n3C)cc1OC 8587526 YUCDAZMMGBLXRO-UHFFFAOYSA-N 470.323 3.475 0 40 JGAB CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2C)cc1 8755244 NUIBUSRWHVNJKT-MRXNPFEDSA-N 469.629 3.336 0 40 JGAB COc1ccc([C@@H](CC(=O)O)NC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC 8765202 VDQHEOMZGCDBSR-GOSISDBHSA-N 469.490 3.397 0 40 JGAB biogenic O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 8825916 ZHIWCELUYOZXTL-UHFFFAOYSA-N 450.516 3.487 0 40 JGAB CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1 8873512 DCJQOCSQOPMQRH-UHFFFAOYSA-N 462.535 3.154 0 40 JGAB CCc1ccc(-n2c(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)nnc2-c2ccncc2)cc1 9126987 RRSLAZOSFIHCQA-FQEVSTJZSA-N 485.635 3.019 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)CC2=O)cc1 9191215 LHIMQKXBULAGSU-KRWDZBQOSA-N 459.568 3.107 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)Oc2ccccc21 9221411 JULBQFMFKOQPOF-QGZVFWFLSA-N 463.987 3.140 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 9284058 APKCDJPCYPCPMR-UHFFFAOYSA-N 488.971 3.145 0 40 JGAB CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCN(C(C)=O)C2 9383181 KOLWGCQNAGJLLU-UHFFFAOYSA-N 462.524 3.108 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc2ccccn12 9409873 YSGZBCVCUVROAS-IBGZPJMESA-N 473.624 3.128 0 40 JGAB COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1OC 9415523 FBIIIVCBQQPONI-UHFFFAOYSA-N 453.499 3.356 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccccc2S(C)(=O)=O)c1 9491363 DHCBAVWXDMRUID-UHFFFAOYSA-N 468.597 3.160 0 40 JGAB COCCCN(C(=O)c1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9507494 AKNLBDRZDAOTMQ-UHFFFAOYSA-N 477.348 3.157 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)cc1 9633321 KEGWMCHOQNVTTK-NTKDMRAZSA-N 470.522 3.491 0 40 JGAB CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 9713353 FHKDBSDQNORWJB-MRXNPFEDSA-N 471.517 3.354 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10216054 ZMOQTQQMPQDXGJ-HXUWFJFHSA-N 483.590 3.144 0 40 JGAB O=C(CCCn1c(SCC(=O)NCc2ccccc2)nc2ccccc2c1=O)NCc1ccco1 11847554 ACBRONZZDZOQOS-UHFFFAOYSA-N 490.585 3.495 0 40 JGAB CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 12497094 VFJSIKAHAMNZQK-IMBSWCNGSA-N 486.524 3.310 0 40 JGAB COc1ccc(CC(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c(OC)c1OC 12548441 QCUCBIRYIGYYMI-UHFFFAOYSA-N 477.564 3.389 0 40 JGAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 12567527 SRSWOUUJERUYFX-INIZCTEOSA-N 499.951 3.308 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1S(=O)(=O)N1CCCCC1 12660156 DCZYKNXHTJBHEC-UHFFFAOYSA-N 451.932 3.014 0 40 JGAB COc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 12686096 OINPEUTXZDRSRH-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12857434 HKOXICCANFFNQG-UHFFFAOYSA-N 491.865 3.232 0 40 JGAB COc1ccc([C@H](CNC(=O)CSc2nnnn2-c2cccc(F)c2)N2CCCCC2)cc1 12976030 DWFSSXGFPLSPPZ-NRFANRHFSA-N 470.574 3.246 0 40 JGAB CC(C)Cc1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 13030349 RLQFBOUXIYIFQN-GOSISDBHSA-N 479.593 3.347 0 40 JGAB CCCn1c(CCC(=O)NCc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13075385 PUMUPMKSJHFJOK-UHFFFAOYSA-N 454.596 3.480 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)no1 13505852 VRUXBBRDGBJOTI-PXDATVDWSA-N 491.548 3.166 0 40 JGAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509024 JBQNJYOVOLGVNX-AREMUKBSSA-N 487.560 3.285 0 40 JGAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)nn12 13556266 JZWQAHMNDORLHF-UHFFFAOYSA-N 482.635 3.052 0 40 JGAB Cc1cccc(NC(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 13565374 KNQLWZGSYWSESX-UHFFFAOYSA-N 472.611 3.054 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)C1 13843959 OWQPVXFKZAOTJJ-ICSRJNTNSA-N 487.597 3.276 0 40 JGAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(NC(=O)c2ccco2)cc1 14200145 DPEPRTCIGVVTIB-UHFFFAOYSA-N 489.937 3.459 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(I)cc1 14245339 BCNBQYWDCLFZBF-UHFFFAOYSA-N 472.304 3.034 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)Oc3cccc(C(=O)NCc4ccccc4)c3)ccc21 15327577 WIAGPVCDQZFCQM-UHFFFAOYSA-N 450.516 3.293 0 40 JGAB CCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1 17169887 OGWRMTGOXXFGAC-UHFFFAOYSA-N 451.361 3.103 0 40 JGAB O=c1cc(Cc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)[nH]c(=O)[nH]1 17192655 VXOSOLMQAIQYPO-UHFFFAOYSA-N 470.352 3.290 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 18050224 LXXFOGIAUDNLQR-UHFFFAOYSA-N 491.491 3.259 0 40 JGAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2=O)cc1 18104562 OOIJPIJUJOJXHC-UHFFFAOYSA-N 455.458 3.139 0 40 JGAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 19940489 GNPHVMCZEVLZLM-UHFFFAOYSA-N 494.617 3.487 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20394068 LPDWBIJVQKPTEQ-NSNOHRKYSA-N 472.328 3.433 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1Cl 20575024 SQESNJPWDWJPOP-UHFFFAOYSA-N 453.261 3.206 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)CCCCC2 22326104 IDRGUMBUJNFESJ-INIZCTEOSA-N 497.664 3.222 0 40 JGAB COc1ccccc1NC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc2c1CC[C@H](C)C2 22939052 ZQMZFYSCLPIHNV-INIZCTEOSA-N 456.612 3.320 0 40 JGAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c(F)c1 23865188 GBKRZNBZSBJUKG-AREMUKBSSA-N 464.541 3.064 0 40 JGAB COc1cc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cn2)ccc1OCc1ccccc1 23956350 UZKCBTHGDAHHNC-UHFFFAOYSA-N 483.590 3.327 0 40 JGAB O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23968038 AHOCPHDRKGDWFZ-JOCHJYFZSA-N 499.036 3.197 0 40 JGAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 24978386 NWCKMDOXENDXOY-LIVBEALHSA-N 457.527 3.462 0 40 JGAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1 29795070 TWDLRLGGPBNPIN-JOCHJYFZSA-N 451.502 3.391 0 40 JGAB COC(=O)CCCN(C)C(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 32278721 BYQMHRDYSVWBKH-UHFFFAOYSA-N 456.923 3.329 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640134 ZKPJWWKEADZAIL-RDJZCZTQSA-N 465.984 3.062 0 40 JGAB O=C(N[C@@H]1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 32802508 BDMJYRDCERDSJC-LJQANCHMSA-N 469.485 3.289 0 40 JGAB O=C(Cn1cnc2sc3c(c2c1=O)CCSC3)NCc1ccccc1OC(F)(F)F 32858464 UAFBAWOKKXTELE-UHFFFAOYSA-N 455.483 3.462 0 40 JGAB CCOC(=O)CN(CC(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 32915657 LOSJDMMGNTWUPM-UHFFFAOYSA-N 452.617 3.258 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc3n(C[C@@H]4CCCO4)c(=O)c4sccc4n23)cc1F 35532384 DPBLNKYOOLJMRA-AWEZNQCLSA-N 473.555 3.463 0 40 JGAB CCOC(=O)C1=C(CN(CC)C[C@H]2COc3ccccc3O2)NC(=O)N[C@H]1c1ccccc1 37477447 MKDFADSTSZKLQF-MBSDFSHPSA-N 451.523 3.020 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 38856001 GWPAVUFWYMGUOH-GAJHUEQPSA-N 479.558 3.343 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccccc2C(=O)OC)cc1Cl 39986539 ZVEWFXWWADKKPG-UHFFFAOYSA-N 454.932 3.175 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 44900526 QVNZSPPQMNMTHP-AWEZNQCLSA-N 455.374 3.491 0 40 JGAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57270701 KMWJZSUPCFYIRE-NRFANRHFSA-N 478.618 3.314 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 72341511 XYXBPOGNBBKNKH-OAQYLSRUSA-N 453.568 3.447 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(F)cc4)CC3)O2)cc1 96036696 XEQNZVWUPGBIBD-HSZRJFAPSA-N 464.541 3.237 0 40 JGAB COc1ccc(C(=O)N[C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cc1 96113352 MLRMJMISMWFLMY-WIYYLYMNSA-N 473.520 3.037 0 40 JGAB biogenic,in-vitro C[C@@H](NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 102876442 GVAYUJORXKZPMY-YTSMVRMISA-N 495.601 3.414 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104091269 CFUGPOKABUUUCQ-ORGXJRBJSA-N 480.590 3.138 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)cc1 138125898 WPAHAKNBAWAPON-PVNHUGKBSA-N 474.513 3.355 0 40 JGAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 205859039 HTVNWKASHFNFFV-MHWRWJLKSA-N 497.367 3.050 0 40 JGAB CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1 222730042 VFCUMCANGZBMGJ-UHFFFAOYSA-N 456.615 3.015 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224089486 ZBIRSYKJDBIHJL-IBGZPJMESA-N 489.613 3.110 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224089540 ZBIRSYKJDBIHJL-LJQANCHMSA-N 489.613 3.110 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 224338733 ZBVDDIJBVPXHAK-NRFANRHFSA-N 489.613 3.017 0 40 JGAB CN1CCN(Cc2nc(C3(O)CCN(Cc4ccccc4C(F)(F)F)CC3)cs2)CC1 225472144 CBYFUEIQNQIWDG-UHFFFAOYSA-N 454.562 3.393 0 40 JGAB biogenic,in-vitro Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)c2)n1 226051909 LCSGDBOBAKXNDZ-UHFFFAOYSA-N 468.579 3.251 0 40 JGAB COC(=O)C(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)NC(=S)N(C)[C@]1(O)c1ccc(Cl)cc1 245237495 LANPLEMIQYLYRX-YRNRMSPPSA-N 453.347 3.058 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)OC(C)(C)C)N2N=Cc4ccccc4[C@@H]32)cc1 248378741 KKTORYBZOWYPJS-LNRXMEIDSA-N 459.502 3.110 0 40 JGAB CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CC[C@@H](c2ccnc3nccn23)C1 257229528 FYLGECUEJHNCCX-IEBWSBKVSA-N 453.518 3.320 0 40 JGAB CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)CCCC(=O)O)CC[C@@H]3O[C@H]21 257238774 HMMDALUFBUSHLF-TYZOXTDXSA-N 474.598 3.348 0 40 JGAB COc1ccc(NC(=O)CN2C[C@@H]3CCCCN(C(=O)c4cccc(OC)c4OC)[C@@H]3C2)cc1 257296127 RBJSTAKTGCNDOP-PGRDOPGGSA-N 467.566 3.278 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260737415 MGHMUFTUDYWIRY-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC(=O)c1cccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 408548445 RTOIPGRONPUFRU-UHFFFAOYSA-N 455.001 3.358 0 40 JGAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4sccc4C)c(=O)n32)cc1OCC 408935797 NTEKYJZCJZOBAJ-OCBOALCKSA-N 484.599 3.185 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1 409033534 LYLRKRSRZHUKAW-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCc3cc(OC)c(OC)cc3C1)C=C2 524732198 HGGSXQDHBLTGCA-UHFFFAOYSA-N 466.534 3.051 0 40 JGAB biogenic Cc1nn(C)cc1C(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585284896 JYPXOBVYFCANMN-MHZLTWQESA-N 494.567 3.207 0 40 JGAB Cn1nc2c(c1C(=O)NC[C@@](O)(c1cccc(C(F)(F)F)c1)C(F)(F)F)CSCC2 1147952593 JVPDISDREPBLJY-MRXNPFEDSA-N 453.408 3.408 0 40 JGAB Cn1cc(C(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)c(C(F)(F)F)n1 2037988384 CFEFAOGYJQLGAU-HXUWFJFHSA-N 454.424 3.006 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 885181 IIVXRMWCMDAOTF-UHFFFAOYSA-N 494.617 3.154 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1 914218 LLYRCQHZGOVRMQ-NRFANRHFSA-N 484.574 3.247 0 40 JGAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)ccc1Cl 1105611 CCSYPAHTGYJIBS-WOJGMQOQSA-N 490.921 3.282 0 40 JGAB CCOC(=O)c1ccc(N[C@@](NS(=O)(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 2314747 YFPFVJYTBYSCSY-LJQANCHMSA-N 474.457 3.075 0 40 JGAB CN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 2407300 DDCMALYZBBSRMI-UHFFFAOYSA-N 452.367 3.489 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(F)c(F)c1F 3314051 AIHUZLHHOUOJDU-UHFFFAOYSA-N 475.400 3.277 0 40 JGAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc1OC 3412906 XVGJNHWUQVQVEY-UHFFFAOYSA-N 482.558 3.394 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 3525373 BHZXVUQADXELLZ-SFHVURJKSA-N 464.543 3.300 0 40 JGAB CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 3563572 YIZJUOMKEZYKMB-UHFFFAOYSA-N 453.524 3.048 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1 8685567 WFSAINXDHIUMMM-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 8753719 RKBXBEHUMRWDDK-AWEZNQCLSA-N 480.439 3.493 0 40 JGAB COc1ccc(Cc2nnc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)s2)cc1OC 9095578 MFCSHAAKGJKAPX-UHFFFAOYSA-N 456.524 3.230 0 40 JGAB CC(=O)N1N/C(=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)C[C@@H]1c1ccc(Cl)cc1 9129469 DUHNPYHHEIKGNA-FXBHHXAOSA-N 459.289 3.328 0 40 JGAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9173627 VIEPDOGEZFHOTN-QWHCGFSZSA-N 472.938 3.041 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1Cl 9190915 VBNWNJZBFVCUCZ-LPHOPBHVSA-N 491.997 3.097 0 40 JGAB COc1ccccc1NC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)n1C 9303451 MTJUUTTZFZRTGA-CYBMUJFWSA-N 460.585 3.198 0 40 JGAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3N)[nH]n2)cc1 9448368 DDLDEJSKRRJJTR-UHFFFAOYSA-N 455.931 3.442 0 40 JGAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c(OC)c1OC 9453772 CQFVOGYNHUKVPY-UHFFFAOYSA-N 462.568 3.078 0 40 JGAB COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)[nH]c2c1 9468607 AMXFDSYFPULIKX-UHFFFAOYSA-N 490.607 3.486 0 40 JGAB CCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9477428 UVWUWAHRKWLJQM-UHFFFAOYSA-N 457.571 3.362 0 40 JGAB C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 9760926 HRIXCWNGKREIEN-HZPDHXFCSA-N 451.614 3.167 0 40 JGAB CCOc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)cc1 9933849 MCXWWANHSHEQTH-LJQANCHMSA-N 462.472 3.390 0 40 JGAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccnc2)cc1 9974103 ADOBPGRNGWXOKE-RTWAWAEBSA-N 462.458 3.173 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(F)c(Cl)c3)=C2C(=O)OC)cc1 10273579 ZKVWFOPGPBBUKC-IBGZPJMESA-N 482.917 3.133 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1 10281055 RXGNKDAKRCAJAD-INIZCTEOSA-N 454.589 3.429 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccc(Br)cc2)cc(C(=O)OC)c1 10524503 GNCWJPUHLAKXIG-VMPITWQZSA-N 476.279 3.217 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCC(C)CC1 10544094 BZUKFSHQRDXGQL-WOJBJXKFSA-N 465.660 3.214 0 40 JGAB CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC)[C@@H]1CCS(=O)(=O)C1 11064336 QVZSZSQPVOBHPP-MRXNPFEDSA-N 457.021 3.136 0 40 JGAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)CCc3ccc(OC)cc3)cc21 11612443 CAWZBDPNJFOKJL-UHFFFAOYSA-N 452.598 3.172 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996893 FIJYIFYJAXWNFG-IBGZPJMESA-N 453.520 3.373 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1cc(Cl)ccc1-n1cncn1 12645022 CDEVUCHPQDAJFO-UHFFFAOYSA-N 489.001 3.454 0 40 JGAB O=C(NCCc1cn2ccccc2n1)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 12669786 CPONDLWENYOZQF-UHFFFAOYSA-N 466.588 3.115 0 40 JGAB COc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 12686172 PVLGDJUTENOIRX-UHFFFAOYSA-N 471.000 3.490 0 40 JGAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 12799439 ZUAVZTSAHCTOQB-UHFFFAOYSA-N 451.567 3.177 0 40 JGAB C[C@]1(CSc2ccccc2C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)NC(=O)NC1=O 12939266 SFYGPTRJBFVGQH-XMMPIXPASA-N 487.025 3.425 0 40 JGAB COc1ccc(-c2nc(COC(=O)c3cc(S(N)(=O)=O)ccc3Cl)cs2)c(OC)c1 12974457 YMGYUUKKBPYQBP-UHFFFAOYSA-N 468.940 3.485 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(CN2CCOCC2)cc1 14068148 UTKDRJUZDRSMQD-UHFFFAOYSA-N 469.401 3.159 0 40 JGAB COCCCN1C(=O)c2cccc(N3CCN(Cc4ccc(OC)c(C)c4C)CC3)c2C1=O 15007603 BBMJXEXTPDCJAJ-UHFFFAOYSA-N 451.567 3.267 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019723 GCZYRCYOWVEKFG-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB O=C(CN1CC=C(c2ccccc2)CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 16551252 NPPNKLSNLZARLV-UHFFFAOYSA-N 475.998 3.089 0 40 JGAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 17167535 ZZGFPBLZZWMEIN-KZBLUPIWSA-N 465.160 3.491 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19592403 KVDWHYVAMSHSBK-YGWSKSRPSA-N 460.461 3.050 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 20889139 CKRPCQCOPPUJSZ-UHFFFAOYSA-N 494.525 3.264 0 40 JGAB O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cccc(-n2cnnc2)n1 21721078 OHOWKAYPZFIJNI-UHFFFAOYSA-N 471.496 3.016 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(=O)OC 22248792 MOFVAXBLWWJVEG-UHFFFAOYSA-N 454.932 3.175 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 22527984 CQCYNNJSIHQKPM-UHFFFAOYSA-N 458.971 3.243 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 23652214 UGRIPRQPUZPRHI-UHFFFAOYSA-N 460.552 3.301 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(-c3ccc4c(c3)OCO4)cs1)C2=O 23873072 RGEAJPBOUKPEIS-UHFFFAOYSA-N 456.524 3.368 0 40 JGAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1)c1ccccc1 23957176 YJMWKBHNYUXIHR-OAQYLSRUSA-N 493.629 3.488 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1 24983067 ONGOCYICPVRVFE-UHFFFAOYSA-N 486.528 3.443 0 40 JGAB CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5ncccn5)C[C@@H]43)C2=O)cc1 25184954 PFHCKQJRTYUXCR-UFHPHHKVSA-N 496.571 3.314 0 40 JGAB CCc1ccc(C(=O)N2CCN(C(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1 25467512 PCGZFMMZZQJXDQ-UHFFFAOYSA-N 474.561 3.409 0 40 JGAB COc1ccc(NC(C)=O)cc1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C 25892893 KEBYSOZWUWNDBC-UHFFFAOYSA-N 474.583 3.187 0 40 JGAB COc1ccc(-n2cnnc2SCC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 26741069 ODULOGOMATZRGR-HXUWFJFHSA-N 452.515 3.146 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)c(Cl)c1 28208197 BCLCWOKTVFYMGQ-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB COCCCn1c(-c2csc(Br)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 28901472 CGTTYIACWADSMF-UHFFFAOYSA-N 475.368 3.462 0 40 JGAB CCN(CC)C(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)CC1 31503243 RTCZAYINPWVBSP-UHFFFAOYSA-N 472.611 3.324 0 40 JGAB CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@@H]1CCOc2ccccc21)C(C)C 32745172 ZVTKLHLTMVSINR-AUSIDOKSSA-N 454.523 3.023 0 40 JGAB COc1ccc(C(=O)NC(=O)COC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc1 32933359 IXVZXXGGTNSQRY-INIZCTEOSA-N 485.846 3.231 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1C 32954403 ADWXJIXGWDOGLC-UHFFFAOYSA-N 467.305 3.080 0 40 JGAB COc1ccc(CCN(C)C(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1OC 33028733 HBNYYTJXGAMNSI-UHFFFAOYSA-N 474.501 3.092 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 36083632 XFHBPKGNHPFKLA-QZTJIDSGSA-N 479.672 3.454 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)c2c[nH]c3ccccc23)cc1 37477434 YWVOHEIHWSTPNQ-QFQXNSOFSA-N 484.556 3.178 0 40 JGAB COCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)s1 40287143 QIBXOQLWBDCICL-UXHICEINSA-N 468.535 3.251 0 40 JGAB CSc1ncccc1C(=O)N1CCC(CNC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1 44001661 GWHVABKJOKQPHI-FQEVSTJZSA-N 480.634 3.442 0 40 JGAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2cccnc2)no1 58264392 SMJMPIVWDJZJBP-IBGZPJMESA-N 455.540 3.043 0 40 JGAB O=C(NCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)c1ccc(O)cc1 59024266 YHRWXYSHCQPXGY-UHFFFAOYSA-N 452.820 3.410 0 40 JGAB COc1ccc([C@@H](NCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2)cc1 62291414 DRBRPGOATBVBDN-MHZLTWQESA-N 493.629 3.048 0 40 JGAB COc1ccc([C@@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1OC 67321150 ZXMFLUWUKKFBIZ-OAHLLOKOSA-N 485.968 3.302 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 103334137 QBVAVRLVYMFGHC-MSOLQXFVSA-N 462.593 3.284 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1ccccc1 103459463 YNZGIKOANAYCRQ-CLAROIROSA-N 450.922 3.445 0 40 JGAB CSCC[C@@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)O 208202391 HEJBMCAIRBCXHU-QGZVFWFLSA-N 489.590 3.477 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224120915 JWJMRITUCCGIFY-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224129664 NTBCRKLURXSHFZ-JOCHJYFZSA-N 459.612 3.031 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224765938 HINODJASCUNUOG-UHFFFAOYSA-N 466.003 3.027 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225019018 BOFVNOYYFNUGCZ-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccccc1C 225131202 YEAFOOFNCMMWDZ-UHFFFAOYSA-N 460.596 3.306 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225178510 OGNBXFYFDPJFBJ-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCOC(=O)[C@]1(N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242688201 VKKSDQWJPJEYQS-NUJGCVRESA-N 458.761 3.303 0 40 JGAB CN(C)C(=O)c1cnn2c([C@@H]3CCCCN3C(=O)COc3ccc(CN4CCCC4)cc3)ccnc12 257238753 HMKBDPHGFAGHPO-QHCPKHFHSA-N 490.608 3.160 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccccc32)cc1 260841561 AHLVXSVTASNRTC-RUZDIDTESA-N 496.585 3.464 0 40 JGAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21 408565816 ATSUQLMDNGIFMO-QGZVFWFLSA-N 463.509 3.190 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)CC1 408593210 PQIQOJAQBKPUHE-UHFFFAOYSA-N 498.960 3.460 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408673878 XXMJXOXCRZUNRB-HSRATRFUSA-N 486.524 3.355 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1 408701193 TWMNTFCOBUSTPR-UHFFFAOYSA-N 478.574 3.357 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I 409067677 PFYWQDPPCWYMMC-TVNQGELYSA-N 461.277 3.288 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1OC 409148608 ZTGVISMXPPXVKC-UHFFFAOYSA-N 483.546 3.496 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 409205550 PFCLLKJYUBKQTK-QGZVFWFLSA-N 466.003 3.144 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 585269131 MIUVLXOMVSTTCG-QFIPXVFZSA-N 482.986 3.083 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)nn2-c2ccccc2)cc1 611838102 XJVFCKOCFNIQHE-UHFFFAOYSA-N 469.501 3.015 0 40 JGAB Cc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1C 798897 UCMDVTZSQHWUFE-UHFFFAOYSA-N 466.538 3.213 0 40 JGAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 879703 AWDVHPPNDQTSIM-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc(OC)cc3OC)n2)cc1 1339719 ZXDUBBDMKZUPQI-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O 1946889 FHTUODNXIWGLAF-UHFFFAOYSA-N 452.507 3.239 0 40 JGAB Cc1cccc(C)c1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 2647365 SLKQZSKIWPIHTM-QHCPKHFHSA-N 477.586 3.095 0 40 JGAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCC(=O)NCc2ccccc2)c(=O)c2sccc21 2688800 DHCSUHVAHGYFHQ-UHFFFAOYSA-N 491.569 3.191 0 40 JGAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(C)c(C)c3Br)cc2)c1C 2763142 LLTCFVYOSSQTJJ-UHFFFAOYSA-N 468.333 3.149 0 40 JGAB Cc1c(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 3411084 UBGTVQBLJKCVGG-UHFFFAOYSA-N 476.558 3.215 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2ccc([C@@H]3NC(N)=Nc4nc5ccccc5n43)o2)cc1 5493735 SCMXENAGYDYVHE-OAQYLSRUSA-N 464.551 3.423 0 40 JGAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1 8606765 OSWREYHWFYGZHU-UHFFFAOYSA-N 464.960 3.474 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC[C@H]1COc2ccccc2O1 8724889 WYLAQYBSQLVQHC-IXDOJHRFSA-N 456.564 3.221 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 8880970 XIQLRRSYGQKDOS-IBGZPJMESA-N 450.516 3.224 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)Nc2cccc(COC(=O)c3ccc(S(C)(=O)=O)cc3)c2)cc1 8941393 KIKLOHMHJBIHPJ-UHFFFAOYSA-N 487.555 3.103 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1OC 9106850 CHQHZASEQODFOT-LJQANCHMSA-N 467.590 3.259 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1ccc(-c2ccccc2)cc1 9155144 GFXHJVSGJVZOIL-MSOLQXFVSA-N 484.647 3.429 0 40 JGAB COc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)c1 9158222 IPHZTGQHAAWNRX-HIFRSBDPSA-N 462.593 3.051 0 40 JGAB CCOC(=O)c1ccc(NC(=S)NC(=O)C[C@H]2SC(=O)N(c3ccccc3)C2=O)cc1 9272040 MCSSSIQNIOKPKJ-MRXNPFEDSA-N 457.533 3.335 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2ccn3nc(-c4ccc(Cl)cc4)cc3c2=O)CC1 9327604 RKISJPLBKBZLRW-UHFFFAOYSA-N 477.952 3.174 0 40 JGAB CS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1 9442624 OSZITBIVVDSNKW-UHFFFAOYSA-N 469.176 3.416 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccc(-n2cncn2)cc1 9467971 DOFSICDGROCWIO-MRXNPFEDSA-N 491.529 3.288 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1=O 9493775 QZTUNIFZYFFHFZ-GOSISDBHSA-N 471.579 3.252 0 40 JGAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519676 UZCUYPWTYVTSRN-UHFFFAOYSA-N 453.564 3.375 0 40 JGAB C[C@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)Nc1ccc(Cl)cc1 9544377 AYJWYFYSYWBPQK-LAJNKCICSA-N 461.927 3.214 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9585468 SWRFXRREMMHRPT-QFIPXVFZSA-N 485.606 3.408 0 40 JGAB COc1cccc(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9592676 DCTSPIUSDBVGIY-HRAATJIYSA-N 486.619 3.273 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 9731381 HREAAZAOMHXOTO-UHFFFAOYSA-N 461.588 3.050 0 40 JGAB Cn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1ccncc1 9812704 BFOXDKLUZDKQLY-UHFFFAOYSA-N 457.581 3.027 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC 9886193 ZMMHSGKYFKNEKZ-VZUCSPMQSA-N 454.508 3.255 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2c(C)cccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973898 DNAFXHBMLQMGMV-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CCc1nc3c(cnn3-c3ccccc3)c(=O)[nH]1)O[C@@H](C)C2 9994299 RAYCBSUQGCYGMV-INIZCTEOSA-N 473.533 3.080 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c1 12108273 VGIMNUORNADQDI-MJGOQNOKSA-N 489.642 3.434 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nc2ccccc2c(=O)[nH]1 12534444 IKMQXVKGQBNGSW-AWEZNQCLSA-N 452.515 3.333 0 40 JGAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1 12597969 MSBRZQCXHNVSKL-QGZVFWFLSA-N 459.568 3.030 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)C1=O 12621983 GMZWLWBKTZFXAM-VWLOTQADSA-N 477.590 3.364 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1 12757174 SAJWWZUQBIPNMC-RDJZCZTQSA-N 499.593 3.259 0 40 JGAB O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12786992 BXHOLUGNTRHMSA-DHZHZOJOSA-N 454.470 3.273 0 40 JGAB CC(=O)NCCCc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 13027076 CMZKRIDXJPIHRI-UHFFFAOYSA-N 469.541 3.434 0 40 JGAB Cc1ccc(-c2noc(CCCCCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1 13145631 HJLSUNNLMJGLBZ-UHFFFAOYSA-N 456.568 3.438 0 40 JGAB COc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501267 JCWJQGLPHXJRIK-UHFFFAOYSA-N 474.561 3.197 0 40 JGAB Cn1ncc2c(N3CCN(CC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)ncnc21 14813219 PAUPBOQOACSOEF-UHFFFAOYSA-N 487.408 3.162 0 40 JGAB 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COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCCC2)cc1 9788976 CYFJCKBASHXNQQ-HSZRJFAPSA-N 457.596 3.047 0 40 JGAB Cc1c(Cl)cccc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 9829506 JTJWTGALNYZQMB-UHFFFAOYSA-N 468.989 3.203 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 9960648 CBHLGAFWFVXYDR-AWEZNQCLSA-N 477.539 3.106 0 40 JGAB N#Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 9974191 YDWRXJCFUMRTDE-NHCUHLMSSA-N 458.426 3.033 0 40 JGAB COc1cc(CCC2CCN(CC(=O)N3CCN(c4ccccn4)CC3)CC2)cc(OC)c1 10028214 HUWUXNMBVNTCOO-UHFFFAOYSA-N 452.599 3.092 0 40 JGAB COCCCN(CCCOc1ccc(C(C)(C)C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10503422 DMBARPNMIMIGMO-UHFFFAOYSA-N 460.619 3.384 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCN(c4cnccn4)CC3)ccc2OC)cc1 12526403 VCHRHFVYCKHOEC-UHFFFAOYSA-N 497.577 3.150 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1NC(C)=O 12560939 BGELAFHUNDIEGT-UHFFFAOYSA-N 462.524 3.226 0 40 JGAB Cn1cc(S(=O)(=O)N(Cc2ccc(OCc3ccccc3)cc2)c2ccccc2)c(=O)n(C)c1=O 12749659 KBUJFYRHVSNXPW-UHFFFAOYSA-N 491.569 3.059 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1 12780007 HQGGBKDZQSZNLG-FPYGCLRLSA-N 493.482 3.399 0 40 JGAB COC(=O)c1ccc(-n2ncc(N3CCC(c4nnc5ccccn45)CC3)c(Cl)c2=O)cc1 12904048 HMCYKWLXNRPAGG-UHFFFAOYSA-N 464.913 3.099 0 40 JGAB NC(=O)C1CCN(Cn2nc(-c3ccccc3)n(Cc3ccc4c(c3)OCO4)c2=S)CC1 13098082 PFSWLNVXGFOQDT-UHFFFAOYSA-N 451.552 3.013 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)C[C@@H](C)O1 13146277 SSBRWNPSTGKHOP-OKILXGFUSA-N 454.342 3.466 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686651 LVDZSYYVNMDFJS-REWPJTCUSA-N 487.622 3.396 0 40 JGAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 14241933 PCLSRTRQTCHHNG-RNWIMVQKSA-N 499.567 3.365 0 40 JGAB CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N1CCN(c3ccc(O)cc3)CC1)C2 14538017 WAGKCXCCPMWKDV-OAQYLSRUSA-N 451.615 3.304 0 40 JGAB CC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)c1 15019480 HHOWUTMNKRFHEJ-AWEZNQCLSA-N 465.535 3.235 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O 15327898 BVRWCQIELCSJEI-UHFFFAOYSA-N 483.512 3.442 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1 16020589 IETMKNDTYRNTIN-DFIMXKNXSA-N 480.499 3.475 0 40 JGAB Cc1ccc(O)c(NS(=O)(=O)CCCCCCS(=O)(=O)Nc2cc(C)ccc2O)c1 16291033 JKCYHALQGZXMEC-UHFFFAOYSA-N 456.586 3.459 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F 18461476 NWQIZGNWKHMNNR-LYZBNZIASA-N 472.557 3.183 0 40 JGAB COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 19563913 BFNUVXZMAKUHEK-UHFFFAOYSA-N 470.533 3.409 0 40 JGAB CCOC(=O)[C@@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F 19818570 LCGYPPLRVXSQOL-JOCHJYFZSA-N 484.471 3.096 0 40 JGAB biogenic COC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1 19860051 JCARMXVSNOUDQX-MRXNPFEDSA-N 450.944 3.307 0 40 JGAB CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c(C(=O)OCC)c1C 20449573 XWCDTFAEMHJLGS-UHFFFAOYSA-N 473.595 3.166 0 40 JGAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)Nc1ccccc1 21847830 XOSULHCBSJMKRD-UHFFFAOYSA-N 472.545 3.424 0 40 JGAB Cc1ccc(Cn2c(N3CCN(Cc4cccc5ccccc45)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 22409262 OWTFTEMFTONIBP-UHFFFAOYSA-N 494.599 3.255 0 40 JGAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 22600636 WLCYZMALHUTJMX-UHFFFAOYSA-N 456.612 3.115 0 40 JGAB CCN1CCN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)CC1 23295929 FVKOULLZHYRDTM-HNNXBMFYSA-N 460.987 3.336 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 23872965 SJUWSKJGEYFXJE-XMMPIXPASA-N 471.623 3.055 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23882347 BECMNUIVPYMREV-UHFFFAOYSA-N 463.534 3.486 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O 24600991 NVERQPBBHYRXSA-JOCHJYFZSA-N 468.355 3.491 0 40 JGAB COc1ccc(CC(=O)O[C@@H](c2ccccc2C)C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 24985741 BIUHITDJEWKQTQ-NRFANRHFSA-N 487.496 3.414 0 40 JGAB Oc1ccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)CC2)cc1 25460148 CZNOSJSRBJXALV-UHFFFAOYSA-N 465.623 3.435 0 40 JGAB CCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OCC 30757742 SGUWXEZUOCXFON-QGZVFWFLSA-N 452.598 3.263 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cn4cncn4)cc3)cc2)C1 32809132 GVBSSEGHCCQJCP-QZTJIDSGSA-N 453.568 3.245 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)c(OC)c1 32896023 VPKBIMPSKNDHHF-IRXDYDNUSA-N 490.578 3.166 0 40 JGAB C[C@@H]1CN(CCCNC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C[C@@H](C)O1 32899239 JAWMOTQPLXQHOK-IAGOWNOFSA-N 466.003 3.370 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[C@@H](c1ccccc1)c1cccs1 35392678 RDZYGXIVFCODIF-DEOSSOPVSA-N 469.632 3.101 0 40 JGAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 39479281 ZTRFDJZORWZGSR-GZMUKRDFSA-N 469.601 3.498 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1F 57429103 UDOFFPKEYLRWGD-UHFFFAOYSA-N 461.421 3.279 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 57478286 GVPAWAMYZYRYBV-HSZRJFAPSA-N 452.530 3.127 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 67204759 YWNVBPUUENDEHS-LJQANCHMSA-N 478.977 3.064 0 40 JGAB COc1ccc(CNC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc1OC 67208624 RPRNKMRWLYWKEI-UHFFFAOYSA-N 469.501 3.045 0 40 JGAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1ccc(Br)cc1 67225633 LGAXSPYUOLOIRL-UHFFFAOYSA-N 473.356 3.048 0 40 JGAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1)c1cnccn1 67896821 UGFYRABXMCZSCJ-IFMALSPDSA-N 486.450 3.209 0 40 JGAB biogenic,in-vitro CCc1cc2c(CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc(=O)oc2cc1O 89283000 JGWPHRFKRIOTOY-UHFFFAOYSA-N 462.955 3.221 0 40 JGAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCC[C@@H]3[C@H](C)NC(=O)OC(C)(C)C)n21 107090558 ZDZVLCAVFUMUDJ-FUHWJXTLSA-N 454.575 3.157 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222460823 MKRDXCNHRTYQDA-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)c1 222567790 OPLLNBSRSUZOPH-CQSZACIVSA-N 461.565 3.353 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223674549 UAUZZLSCLBHZGM-FGZHOGPDSA-N 464.547 3.195 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223691527 ACVSGIUIVJGBIJ-XPWALMASSA-N 467.610 3.360 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224106758 JKWXAFDUDAYQDZ-NRFANRHFSA-N 459.612 3.013 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224134989 NGUPYLFYFCTOMB-QHCPKHFHSA-N 489.613 3.458 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224325418 YUIRMBDGMYDECE-NRFANRHFSA-N 496.029 3.058 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1nc(-c2ccc(C)cc2)no1 224522697 CPCJRFPNNILTGY-UHFFFAOYSA-N 498.605 3.477 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc2c(c1)sc(=O)n2C 225069544 JUADLUONCVAWBP-UHFFFAOYSA-N 489.619 3.355 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1 225744923 VIGBYKRUCCPJME-UHFFFAOYSA-N 492.604 3.189 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C)c1 257223935 DZPCNWMNOSAOTM-HSZRJFAPSA-N 459.550 3.322 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCCC3)CCN2C(C)=O)c1 257313404 USGKJRYEWCPACM-XMMPIXPASA-N 463.578 3.299 0 40 JGAB C[C@@]1(C2CCN(Cc3ccc(OCC(=O)O)cc3)CC2)CN(Cc2ccccc2)C(=O)CO1 257320576 VXKKLSPQVNLKMG-SANMLTNESA-N 452.551 3.180 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261012996 UQXHSHJIZCEFCL-OFNKIYASSA-N 473.639 3.217 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1ccc(C)cc1 408555582 BDCHXMNAEYVHHM-UHFFFAOYSA-N 454.504 3.463 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408652303 CFCFYMCTZPAUNF-LEABRGHYSA-N 480.520 3.369 0 40 JGAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(OC)cc2OC)CC1=O 408653785 FUCHIQWZQTVPSY-SFHVURJKSA-N 454.523 3.363 0 40 JGAB O=C1[C@@H]2[C@@H](C(=O)N1CCCN1CCOCC1)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656102 LRENUQGTGIUTPJ-SKGAXEKPSA-N 471.384 3.302 0 40 JGAB COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 408665880 RRRMRTPHOSFJPK-NBAFEDJBSA-N 496.519 3.069 0 40 JGAB COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1 409255909 LUFLPZKGWMTGOB-UHFFFAOYSA-N 459.612 3.053 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccccc2)C1 585271126 HHZSOKUSWNGNQV-NDEPHWFRSA-N 492.620 3.135 0 40 JGAB O=C(NCCN1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 1413591 RYSXNYZTGDUHOA-RDJZCZTQSA-N 457.884 3.259 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(OC)OC)cc1 2292617 IZYLMQIPCWFECI-QFBVAWSSSA-N 467.132 3.462 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccn2)CC1)c1cccs1 2645900 QXDXAVDEXKKLNC-OAQYLSRUSA-N 459.575 3.314 0 40 JGAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8710365 DZFYJQWBKWKKQZ-OAQYLSRUSA-N 479.558 3.220 0 40 JGAB Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1Cc1ccc(Cl)cc1 9306578 XNUMNMVLTYMDTC-UHFFFAOYSA-N 452.942 3.373 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)sc2c1CCC2 9317577 LLDVYCXPFGNKBB-QHCPKHFHSA-N 455.536 3.209 0 40 JGAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccsc1)OC2)C1=CC=CN2CCS(=O)(=O)N=C12 9594963 QIWGLBDDLAZAAQ-NRFANRHFSA-N 476.507 3.036 0 40 JGAB C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCN(c2ccccc2)CC1 9616266 RXLPKUCJYMOTBD-AWEZNQCLSA-N 475.920 3.374 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCCCC1 9671657 XWYLRSLSFQFEMH-UHFFFAOYSA-N 483.641 3.026 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 9882497 XWBIUJBJNQJXNB-UHFFFAOYSA-N 454.460 3.240 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1 10187194 KYEWFSULTOGTEG-PWSUYJOCSA-N 488.056 3.479 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(Br)cc3)CC2)cc1 10566158 VDKINBKKTHXITQ-UHFFFAOYSA-N 467.385 3.106 0 40 JGAB CC(C)NC(=O)c1cccc2c1CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 11076864 UBLJCEOFVQVHMW-UHFFFAOYSA-N 469.607 3.205 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)cc1 11758542 HXXWHMKJQIEFNF-UHFFFAOYSA-N 451.487 3.098 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)N3CC=C(c4c(OC)cc(OC)cc4OC)CC3)CC2=O)c(OC)c1 11918420 PEIBUNZKNSMOIN-SFHVURJKSA-N 496.560 3.398 0 40 JGAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)c(OC)c1 12415428 OUMHEWPHUXOLKS-UHFFFAOYSA-N 466.563 3.489 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1N1CCCC1=O 12561143 RMZHPYQYNBQGLT-UHFFFAOYSA-N 453.314 3.163 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 12661892 IUPJITUFANYTCI-RGUAHJAXSA-N 452.507 3.001 0 40 JGAB biogenic C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12750614 KDBIATBQGASBMZ-OAHLLOKOSA-N 456.926 3.351 0 40 JGAB C[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F 12825719 XXPOUBGPCZSJTQ-HNNXBMFYSA-N 499.967 3.109 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c(OC)c1 13150911 BBUFQIGQNISPOI-UHFFFAOYSA-N 490.560 3.476 0 40 JGAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 13669885 MRJLPJDWAVKVHL-GOSISDBHSA-N 476.595 3.322 0 40 JGAB Cc1cc(OCCCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl 18151483 BVXJKTDUBFWTML-UHFFFAOYSA-N 466.987 3.145 0 40 JGAB COc1ccc([C@@H](CC(=O)Nc2ccc(C(N)=O)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936101 DCECZZREHFKBSN-JOCHJYFZSA-N 467.547 3.185 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20104552 OGZAHZZFNCVJKF-FQEVSTJZSA-N 458.580 3.476 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(C(F)(F)F)c1 20237580 WAKOEDWXYIRIIE-UHFFFAOYSA-N 489.947 3.469 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1cccc(Br)c1 20308415 XJQZALUKUWEGMN-OAQYLSRUSA-N 499.361 3.442 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2 20486895 ARIQMGDSPYVAFY-UHFFFAOYSA-N 491.529 3.093 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c(Cl)c1 20492754 CZDWZVBCQHEAIA-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 20493094 YHEKWYVBMJHVAH-CYBMUJFWSA-N 456.948 3.009 0 40 JGAB COc1ccc(OCCN(C)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1 20634809 KFJPWTHNZPVRHI-OAQYLSRUSA-N 462.344 3.193 0 40 JGAB CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1 23458887 YMTKFZYORBHDNW-UHFFFAOYSA-N 456.568 3.158 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 23955865 LFTKSKQSSWYAOD-RUZDIDTESA-N 478.574 3.478 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)CC(=O)Nc3c(C)cccc3C)C2)s1 24598060 OOBDRUOKKBYJTE-GOSISDBHSA-N 463.625 3.171 0 40 JGAB CCOc1ccc([C@H]2CCCN2S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)cc1 24707182 KEUOTZRHKBBSIR-OAQYLSRUSA-N 470.588 3.012 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(OC)cc1OC 24839252 MCLKGFUCBIBOSJ-NRFANRHFSA-N 456.520 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 31497910 NRFGCYIFNNCWQS-KRWDZBQOSA-N 494.635 3.154 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCSc4ccccc43)CC2=O)cc1 32675499 UXEIUUMQIAPPRT-KRWDZBQOSA-N 473.620 3.209 0 40 JGAB COc1ccccc1N(CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)S(=O)(=O)c1ccc(C)cc1 32859861 IAHLQYTUJXWLJW-UHFFFAOYSA-N 480.546 3.397 0 40 JGAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1 32983499 SOXUFRNLHYTQDF-CYBMUJFWSA-N 458.458 3.022 0 40 JGAB Cc1nn2c(nnc3c(=O)n(NC(=O)COc4cccc5cccnc45)ccc32)c1-c1ccc(F)cc1 40392003 VCQLCWMJBWUMGK-UHFFFAOYSA-N 495.474 3.251 0 40 JGAB Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 49400424 VNOQNTXPIHIANB-UHFFFAOYSA-N 473.986 3.145 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@H]34)CC2)cc1 61997545 KSGJBVQUBIUZTG-YMHRGUIYSA-N 452.595 3.296 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21 67205495 DYALDLPSBWTTLA-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 67208572 SXXMQDCZBFLRRA-UHFFFAOYSA-N 482.519 3.199 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689693 HQMWOQPAHCRQOB-DEOSSOPVSA-N 482.556 3.218 0 40 JGAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CSCc2cc(=O)n3ccsc3n2)CC1 68822458 YPJUDVCJFLGNTF-MRXNPFEDSA-N 489.642 3.148 0 40 JGAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n12 102653204 WEYZYSPRJBBHPC-FRGUADBZSA-N 484.581 3.078 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 138544634 KZQXZSMFYGOIDA-SFHVURJKSA-N 468.506 3.187 0 40 JGAB C[C@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccccc2C(F)(F)F)C1 139070559 VZHWAQIRJRGOBV-FRRDWIJNSA-N 463.460 3.336 0 40 JGAB O=C(NCCc1ccccc1)C1CCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 199404588 PYLGJDAILSQGMJ-RUZDIDTESA-N 489.547 3.009 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223402846 IWTITAYSBNNFEG-QHCPKHFHSA-N 494.057 3.464 0 40 JGAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224360502 KDGASDRFBCVXOT-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB CCc1ccc(CC)c(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 224720048 NLNYFXFDSMPHSJ-UHFFFAOYSA-N 450.988 3.416 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccc(Cl)cc1 225112240 NRWXMRQDNZGGIR-UHFFFAOYSA-N 466.987 3.261 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225663109 HDSGLWICOABVHP-GOSISDBHSA-N 480.030 3.296 0 40 JGAB O=C(CCc1nc(-c2cccc(Cl)c2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225809358 CGHWNJFCVIUXBR-UHFFFAOYSA-N 454.914 3.396 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CCN2C)c1 257237617 HHIDEXZZYOPWRC-VWLOTQADSA-N 457.578 3.491 0 40 JGAB CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(C(=O)CCCC(=O)O)C2)c1ccccc1OC3(C)C 257311160 UIFUZEGFSCEPRT-YTJLVTPDSA-N 459.539 3.341 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260901733 NFXMSMRAHXITHO-INIZCTEOSA-N 452.960 3.151 0 40 JGAB Cc1oc(=O)oc1N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)[C@H](C)C1 263583988 HERMWCYGOVMYGJ-MWLCHTKSSA-N 461.471 3.033 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408577743 JFUDWDBUJGFAFJ-UHFFFAOYSA-N 493.745 3.142 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1 408635941 KEIWRSXARXSYBN-UHFFFAOYSA-N 483.993 3.285 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)cc1 408643734 RJZRJIGVPFTRJQ-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc2)c1 408695306 PTIYCKQLYJXNEN-UHFFFAOYSA-N 496.538 3.453 0 40 JGAB CN(c1cccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1)S(C)(=O)=O 408704538 PGAJFLBYPMPULA-UHFFFAOYSA-N 473.576 3.163 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@@H]1c1cccs1 408768438 JCXIHYNTXOVAIV-MTGKDYNDSA-N 454.573 3.259 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(Cl)cc2)cc1 409058424 NCNPYSIKKZNFEG-UJYVDFKESA-O 494.955 3.382 0 40 JGAB NC(=O)c1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2F)cc1 584906624 XTSQIOVWBJFPCB-OAQYLSRUSA-N 453.495 3.073 0 40 JGAB Cc1nc(C)c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)s1 643556914 QZTCDKGDRZHLJL-DEOSSOPVSA-N 457.596 3.235 0 40 JGAB O=C(c1ccc2c(c1)OCO2)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643578824 IFNZOESYCXOGON-UHFFFAOYSA-N 480.561 3.335 0 40 JGAB O=C(c1cccc(F)c1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 1352138 IFUYPRGBKMHVJR-MRXNPFEDSA-N 466.904 3.375 0 40 JGAB COC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1405995 QANRHDQKBGTNTM-HNNXBMFYSA-N 470.576 3.457 0 40 JGAB Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2131286 MHVGZGYYFNJIHZ-FQEVSTJZSA-N 464.474 3.096 0 40 JGAB biogenic CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 2631859 LHPJDKCZLMZBJX-UHFFFAOYSA-N 473.485 3.422 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c1C 2645571 ZPIZXWOWIRTYKR-QFIPXVFZSA-N 483.634 3.176 0 40 JGAB CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 2656956 JIHZPPMQDXUOCN-UHFFFAOYSA-N 468.608 3.479 0 40 JGAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCc2ccccc21 3318151 NDWFMYUBUPNFME-UHFFFAOYSA-N 480.542 3.495 0 40 JGAB C[C@@H](c1nnc(SCC(=O)Nc2sccc2C(N)=O)n1-c1ccc(Cl)cc1)N(C)C 3376196 QMALRQUJHVJVPU-NSHDSACASA-N 465.004 3.435 0 40 JGAB Cc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 3544718 QTECEPSGAICOQP-GOSISDBHSA-N 456.564 3.304 0 40 JGAB O=C(Nc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21 8636465 MKJBOBNRWQHCAX-FLXSYLCISA-N 467.469 3.218 0 40 JGAB biogenic,in-vitro CCOc1ccc(CN(C(=O)c2nc(SCC)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8869045 UGOAOKOPLZXJIE-HNNXBMFYSA-N 470.016 3.470 0 40 JGAB COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 8879059 OGQCTAMMMCLXTA-LPNDOFMKSA-N 471.557 3.378 0 40 JGAB O=C(CSc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1)c1ccc(Cl)cc1 9116695 OSOWWMOYLAQZJE-UHFFFAOYSA-N 487.994 3.274 0 40 JGAB COc1ccc(CNc2nnc(Sc3ccc(S(=O)(=O)N4CCCC4)cn3)s2)cc1 9207439 RGKVYHGRUUPGIH-UHFFFAOYSA-N 463.610 3.490 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2=O)cc1 9288747 VQBBZZSHEXWYFR-MRXNPFEDSA-N 459.568 3.154 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2nc(-c3cccs3)no2)CC1 9460380 KSLUFNZQYGFGND-UHFFFAOYSA-N 454.508 3.337 0 40 JGAB CCCCn1cnc2c1c(=O)n(Cc1cc(C(C)=O)ccc1OC)c(=O)n2Cc1ccccc1 9466426 FXALUDCBRCUHSS-UHFFFAOYSA-N 460.534 3.468 0 40 JGAB COc1ccc2c(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)coc2c1 9469333 UGVYAOLUXUJCNQ-UHFFFAOYSA-N 499.589 3.244 0 40 JGAB C[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccncc1 9713152 KZUASAPVSQCZDM-UZLBHIALSA-N 465.579 3.385 0 40 JGAB O=C(C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)N1CCN(c2ccccc2F)CC1 9725669 MEEKWPRTAWQZJH-UHFFFAOYSA-N 470.570 3.046 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1ccccc12 9925790 PYCQOXPOHXLSBP-QHCPKHFHSA-N 452.536 3.176 0 40 JGAB COc1ccc(OC)c2sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc12 10187061 YYFMTGONJVEECK-LLVKDONJSA-N 453.567 3.167 0 40 JGAB CCOc1ccccc1-n1c(C)cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc12 10271845 DUUCMRZSVXHIBH-UHFFFAOYSA-N 457.534 3.479 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3cc(Cl)ccc3OC)=C2C(=O)OC)cc1 10273561 DAXUVOUGSNNTCL-HXUWFJFHSA-N 494.953 3.002 0 40 JGAB COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1 11226481 QPIKGMRPDFLUQB-UHFFFAOYSA-N 486.480 3.055 0 40 JGAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCc2ccccc21 11411814 IZHBAJGLBRTQEY-MRXNPFEDSA-N 460.527 3.135 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3cccc4cccnc34)cc2)C[C@@H](C)O1 12689463 BHRVIYFPTKVJDG-IAGOWNOFSA-N 455.536 3.050 0 40 JGAB C[C@H]1C(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1c1ccc(F)cc1 12869796 RRKAMSILHXTKQD-AWEZNQCLSA-N 451.424 3.176 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1SCc1cscn1)[C@H]1CCS(=O)(=O)C1 12888952 IPYJCOVRICCJGS-ZBFHGGJFSA-N 468.622 3.016 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCS(=O)(=O)c1ccccc1F 12974721 BCGSUVFXMDZQFQ-UHFFFAOYSA-N 498.598 3.202 0 40 JGAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N1CCN(Cc2ccccc2)CC1 13120652 CJVFFJMZIMBHED-INIZCTEOSA-N 452.536 3.290 0 40 JGAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2)Nc1nccs1 13501738 UEAYEZVYSRWBGE-UHFFFAOYSA-N 458.540 3.073 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508921 DAZSIWHVTXQHPA-SANMLTNESA-N 487.560 3.285 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c(C)c1 13612623 XKMPPEKRIGSRRF-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB CC(C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13731590 AWONJNFMDKILMD-MRXNPFEDSA-N 453.973 3.497 0 40 JGAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N[C@@H]1CCS(=O)(=O)C1 14094385 PRROFPCNYJALDD-LJQANCHMSA-N 452.532 3.083 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)cc1C 14244814 ZHJQUKZEDVVIMW-OAQYLSRUSA-N 499.633 3.252 0 40 JGAB CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 14246474 XTZWOVAKXZBIHP-HSZRJFAPSA-N 478.618 3.047 0 40 JGAB COc1cc(C(C)=O)ccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14351427 YMCQJSJPHUJCLY-QGZVFWFLSA-N 460.552 3.478 0 40 JGAB COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14693391 MWBUILOXENJGLS-UHFFFAOYSA-N 456.486 3.180 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)c1 15783974 CSLQOSFDKWBCCT-UHFFFAOYSA-N 462.528 3.135 0 40 JGAB COc1ccc(Cc2nn3c(SCC(=O)Nc4ccc(C)cc4C)nnc3nc2O)cc1 15882084 BEEPTQMYXLVUGN-UHFFFAOYSA-N 450.524 3.172 0 40 JGAB C[C@H]1CCC[C@H](C)N1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 15943800 AKJYPSYIENCAAT-SFTDATJTSA-N 486.620 3.404 0 40 JGAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]1[C@@H]1CCCN12 15998943 PFGGUPTYDHNEOT-VKDGWMQASA-N 480.362 3.295 0 40 JGAB CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 16678355 MYYQTOTTZDLMMA-UHFFFAOYSA-N 486.421 3.361 0 40 JGAB CCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 16733863 VMFQHUKLIPFKHP-DZSVRRGNSA-N 465.531 3.399 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3CN(CC(C)C)CCO3)cc2)c1 18202014 VZNSERRQGHTEHI-QFIPXVFZSA-N 459.612 3.191 0 40 JGAB O=C(C[C@@H]1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19817689 YQECNSGSSFWZGB-HXUWFJFHSA-N 455.474 3.319 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1 20018699 FIBOFUKWLMXOBX-HNNXBMFYSA-N 450.532 3.121 0 40 JGAB COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2s1 20024613 GDODVLIIHNFBHW-UHFFFAOYSA-N 488.587 3.280 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O 20061065 IQKLBEDRYMQBQS-UHFFFAOYSA-N 491.566 3.340 0 40 JGAB CSc1nsc(S[C@@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)n1 20198329 FLSREDJLYKGQRQ-OAHLLOKOSA-N 466.635 3.057 0 40 JGAB CC/C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O 20332402 KEUWLXKNMUESDL-WDWWVRLLSA-N 474.517 3.097 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc3cccnc23)[C@H](C)CN1S(=O)(=O)c1cccc2cccnc12 20572318 QXJVNUHJTNKAQJ-HDICACEKSA-N 496.614 3.255 0 40 JGAB O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1cccs1)c1ccc(CN2CCOCC2)cc1 21800249 DGTQENRCANIOHJ-UHFFFAOYSA-N 475.570 3.410 0 40 JGAB CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255526 IKOAGWGIPAMYRP-HXUWFJFHSA-N 468.579 3.494 0 40 JGAB CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4cccc(F)c4)c(=O)n3c2c1 23126046 JHWUMSQUQQYINU-UHFFFAOYSA-N 499.546 3.432 0 40 JGAB COc1ccccc1OCC(=O)N1CCN(c2nnc(SCC(=O)Nc3ccccc3)s2)CC1 23141607 YWBZBXMTZPDGII-UHFFFAOYSA-N 499.618 3.005 0 40 JGAB COc1ccc(-n2ccnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23908439 SPWRUEZAJJIXKU-UHFFFAOYSA-N 466.563 3.046 0 40 JGAB Cc1cccc(OCCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)c1 24488895 SBILFWDWSNSJHN-IBGZPJMESA-N 466.987 3.305 0 40 JGAB COc1ccc(C)cc1[C@H](C)NC(=O)CCNS(=O)(=O)c1ccccc1Br 24647637 BXCIFLQIBCHSQT-AWEZNQCLSA-N 455.374 3.312 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cn3cccn3)C2)s1 27810821 XTHPGESYNWIRPO-FQEVSTJZSA-N 458.609 3.018 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(C)cc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32639999 UDWMOZBBJZAEDD-NHCUHLMSSA-N 471.604 3.220 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)Nc1ccc(Br)cc1 32640188 ZRVIUMNEGYKLML-DLBZAZTESA-N 480.409 3.163 0 40 JGAB CCN(CC)CCNC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)c1 32935110 UAPQLMNTGJIUKU-LJQANCHMSA-N 454.546 3.197 0 40 JGAB Cc1ccc(NC(=O)N[C@H](C)C(=O)NC2CCCC2)cc1NC(=O)N[C@H](C)C(=O)NC1CCCC1 58014193 NYFCMWDNVOTHGE-IAGOWNOFSA-N 486.617 3.133 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(F)cc1 59600106 UNJHFLPYLLYUCQ-VNSJDZJPSA-N 485.540 3.470 0 40 JGAB Cc1cccc(NC(=O)[C@H]2CCCN(CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 62628337 OCEOSVMMVZINGH-AOMKIAJQSA-N 475.471 3.008 0 40 JGAB C[C@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 100431178 TXMYXWWXHJQKGR-RMCJQMDASA-N 486.572 3.214 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 100431521 QETOSKFACAUVHS-WZIHSMDASA-N 471.573 3.408 0 40 JGAB Cc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 101471316 KOBWAAVBMPPYSE-HDICACEKSA-N 478.014 3.488 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222665095 VXLIVIXQUMINSZ-CQSZACIVSA-N 467.385 3.494 0 40 JGAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 223327102 YYZRNKUEDDRXMN-UHFFFAOYSA-N 490.632 3.245 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223452699 VRYVEEOHDFEVFS-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223675346 ZWXQZCLGCARMDR-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 223850951 HPNUIDTZDPCGBE-INIZCTEOSA-N 487.043 3.476 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224256190 YIVZLMRQRMXRAH-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCOc2ccccc2)s1)c1ccc(Cl)cc1Cl 225105621 JFNOKJHISCXTAE-UHFFFAOYSA-N 473.363 3.455 0 40 JGAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@@H]2C)n1 225898553 SETIRKSZFKJREC-IBGZPJMESA-N 469.659 3.115 0 40 JGAB Cc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1 257302737 SECVFTKLLQHUFE-DEOSSOPVSA-N 474.989 3.102 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260779297 KFAAAKJAYROUCV-GOSISDBHSA-N 491.629 3.486 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260918203 SOFYYTRPAAEYNA-CTNGQTDRSA-N 473.639 3.401 0 40 JGAB CCCc1ccc(C(=O)N2CC[C@@H]3Cn4c(nn(CC5CCCCC5)c(=O)c4=O)[C@H]3C2)cc1 306139934 UEIUBWAOOBAVFL-YADHBBJMSA-N 450.583 3.197 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 408548538 IKJLNMFEIQQSEE-CXUHLZMHSA-N 463.259 3.233 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O 409053895 DJBXKSORRIATNA-WOJGMQOQSA-N 488.493 3.451 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 409293116 HBVRNFOUIVKJJX-VXKWHMMOSA-N 459.454 3.410 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 409410939 ATFJGEWPDPIHQO-UHFFFAOYSA-N 498.601 3.408 0 40 JGAB COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730218 ACECLASWQNQELY-FQEVSTJZSA-N 463.486 3.327 0 40 JGAB biogenic COc1cc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)ccc1OCC(N)=O 585292655 MPUMVOHVRDXNJA-UHFFFAOYSA-N 455.584 3.257 0 40 JGAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCC[C@@H](O)C1 643583920 PBLYFQYOKJFEPW-HSZRJFAPSA-N 450.583 3.379 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 656269 HCMMOPKDRQDUSW-UHFFFAOYSA-N 479.986 3.144 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)cc2c1 918625 KCAMNXNXPJXRLZ-LJQANCHMSA-N 460.527 3.436 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1OC 2122969 XGYDZBSEYGQZPQ-KRWDZBQOSA-N 459.882 3.127 0 40 JGAB biogenic NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4Cl)c(=S)[nH]c3c2)CC1 2969743 JHMWQSVFEOFXPU-UHFFFAOYSA-N 456.955 3.098 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)C1=O 3353482 LGFSBPMCTXSIRV-KRWDZBQOSA-N 458.849 3.344 0 40 JGAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 4388597 IBKPXAHURYTIAY-XMMPIXPASA-N 461.522 3.178 0 40 JGAB COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1 5413266 MPVTWOYXGUEAGC-VQTJNVASSA-N 478.593 3.500 0 40 JGAB biogenic,in-vitro CC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6074696 NYZYLKQYSKFWKA-QGZVFWFLSA-N 471.608 3.184 0 40 JGAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCC(C)CC1 6149381 ROBNABRGEVXCGT-NRFANRHFSA-N 454.575 3.498 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6500940 RJVMGAONNXHSTL-IBGZPJMESA-N 470.549 3.493 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6501055 WOTLKPMGEOZBKW-HNNXBMFYSA-N 481.981 3.491 0 40 JGAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8707700 HEINTIIDTVRSOM-UHFFFAOYSA-N 474.970 3.253 0 40 JGAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 8987077 WEHLLHQIEXCWTI-QFIPXVFZSA-N 492.345 3.413 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1 9192578 HNBBWJWVTFFHKO-UHFFFAOYSA-N 478.014 3.486 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 9233072 JHHKEFIICNZBIE-RQXXJAGISA-N 470.298 3.019 0 40 JGAB COCc1cc(C)nc2sc(C(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)c(N)c12 9236102 ZYGYVBDRECZSDC-UHFFFAOYSA-N 453.568 3.254 0 40 JGAB Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4cccc(Cl)c4)s3)CC2)cc1 9252333 LHVXVBNCLUUZHJ-UHFFFAOYSA-N 477.999 3.263 0 40 JGAB O=C(CSc1nnc(Nc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9339352 FGBNVDNHZQPUFS-UHFFFAOYSA-N 476.605 3.278 0 40 JGAB CN(Cc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCCCC1 9439282 ADATUDOXVBPXGQ-UHFFFAOYSA-N 484.666 3.396 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc2c(c1)OCO2 9439862 UDBAGGRDZOPEFV-UHFFFAOYSA-N 480.926 3.039 0 40 JGAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9494589 YIGAZVUFHYCUIJ-UHFFFAOYSA-N 499.568 3.084 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NCc3ccc(F)cc3)c3ccccc32)CC1 9519888 NVIUOZHJPSIEPA-UHFFFAOYSA-N 485.581 3.129 0 40 JGAB COc1ccc(CCNc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1OC 9578763 QFBCBAIZWOVOOP-UHFFFAOYSA-N 460.538 3.077 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Br)cc2Br)c1 9588437 INVYWNMAOKZPPW-UHFFFAOYSA-N 492.189 3.479 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3nnnn32)cc1 9668288 PPIXCXAJOAVOIM-IBGZPJMESA-N 456.890 3.280 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)cc12 9916009 OCOPSVTWSOVWFF-UHFFFAOYSA-N 482.578 3.487 0 40 JGAB CN(C)CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccccc2s1 10186776 AIGQMABNQYJGAG-UHFFFAOYSA-N 478.665 3.353 0 40 JGAB CCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758183 PMFUWKBNUBHQMG-UHFFFAOYSA-N 479.537 3.127 0 40 JGAB COc1ccc(-c2nc(CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)cs2)cc1OC 11758718 PQSYZJQKNOQFBG-UHFFFAOYSA-N 461.565 3.307 0 40 JGAB Cc1nc2cc(NC(=O)[C@H](NS(=O)(=O)c3ccc4c(c3)OCCCO4)C(C)C)ccc2o1 12762285 VXVRHCWNWAMPFQ-OAQYLSRUSA-N 459.524 3.239 0 40 JGAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](C(=O)NCC(=O)O)c4ccccc4)c(C)c3cc2c1C 12886563 YRCQQJWAVBBIPY-XMMPIXPASA-N 476.485 3.065 0 40 JGAB biogenic CC(=O)N1C[C@@H](C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@@H]2CCCO2)Oc2ccccc21 13110125 PIYXLCSKYLMWQN-RDPSFJRHSA-N 465.550 3.064 0 40 JGAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 13117515 QOPIIJKFTLROIA-XMMPIXPASA-N 485.993 3.192 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13508400 ZSDAZIISGGTKJK-DEOSSOPVSA-N 461.522 3.178 0 40 JGAB Cc1cc(I)ccc1NC(=O)CSc1nc2[nH]c(=O)cc(O)c2s1 13568697 QGGNSJDXVDOTMW-UHFFFAOYSA-N 473.317 3.334 0 40 JGAB CC[C@@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1cccc(Cl)c1)S(C)(=O)=O 13712298 LJGUQPDOOBXABH-IBGZPJMESA-N 476.986 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1 14189498 CJOLJDBQPHRSKL-CYBMUJFWSA-N 465.622 3.214 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1SC[C@H]1CCCO1 14201758 GJNRRLCNYZTVBS-QGZVFWFLSA-N 492.619 3.240 0 40 JGAB Cc1cc(C)cc(-n2ccn3c(CCC(=O)NCCc4c[nH]c5ccccc45)nnc3c2=O)c1 15736350 MTWYXFXRAXMWLY-UHFFFAOYSA-N 454.534 3.270 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C(C)C)c1 18191003 WITKIVOBXFVIJN-HXUWFJFHSA-N 453.495 3.446 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(Cl)c1 20023264 XDARUTFETRMLPK-UHFFFAOYSA-N 484.855 3.440 0 40 JGAB O=c1c(-c2ccc(Br)cc2)coc2cc(OCCN3CCN(CCO)CC3)ccc12 20590636 KAPHYIMDPNWSAD-UHFFFAOYSA-N 473.367 3.211 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCCCN(C)C)cc1 21171495 HJOXAESWVDUYJP-UHFFFAOYSA-N 479.649 3.481 0 40 JGAB C[C@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)Nc1ccc(F)c(F)c1F 21442533 ZIMYNXWFSISDLH-LBPRGKRZSA-N 476.484 3.321 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1 22259548 MJUCFECLXVACMI-LJQANCHMSA-N 462.015 3.398 0 40 JGAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(Cl)cc1 22909241 ANINSPHHVXZUQX-UHFFFAOYSA-N 477.030 3.229 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCCCn1nc(C)cc1C 23246011 OVQPMHNRIIZMAJ-GOSISDBHSA-N 467.433 3.320 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)c2)cs1 23957099 NULRTKXGBQEJTB-QHCPKHFHSA-N 464.503 3.253 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)CC1 26110679 ZVJANOAATFRJKF-MRXNPFEDSA-N 491.437 3.337 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C 27591120 XSHNUZXMHHGPNE-UWJYYQICSA-N 477.602 3.430 0 40 JGAB CCOC(=O)c1ccc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)o1 27914620 YUPBMSVVDNVQTF-UHFFFAOYSA-N 487.509 3.181 0 40 JGAB O=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)N1CCOCC1 28293892 KSPRJYMCAQPFPF-LLVKDONJSA-N 490.638 3.474 0 40 JGAB CCN(C(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32716992 QNHHZHIZOMIEKX-AYHJJNSGSA-N 486.663 3.133 0 40 JGAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc2N1 32878691 VZSQYSQGXMFUPT-JPYJTQIMSA-N 486.450 3.076 0 40 JGAB CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@H]1O 33973414 OGYMUMAKGYYNHV-GTHYVFCZSA-N 489.609 3.191 0 40 JGAB biogenic,in-vitro CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2ccc(OC)cc2[nH]c1=O 35313772 AANLYSDDRFVXCP-JOCHJYFZSA-N 453.564 3.396 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)cc1Cl 35374035 JWFMWZOJXAOTOC-UHFFFAOYSA-N 465.941 3.337 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 35379731 SMSMEHDAVNEYLX-OODISRMCSA-N 492.510 3.366 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)F 36083119 CAQJWISJKQZUQM-SFGWALBWSA-N 474.439 3.323 0 40 JGAB O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 43746887 QRLCATAVPBJZDI-NWEKGRFWSA-N 465.635 3.291 0 40 JGAB biogenic COc1ccccc1N1CCN([C@H](CNS(=O)(=O)c2cc(F)ccc2F)c2cccnc2)CC1 56896399 AXIVGONQQLNLNW-JOCHJYFZSA-N 488.560 3.210 0 40 JGAB O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)Nc1ccccc1SC1CCCC1 58413925 POHUQPREEJCVLT-UHFFFAOYSA-N 454.600 3.372 0 40 JGAB O=C(NCCS(=O)(=O)c1ccccc1)c1cc(Br)c(Br)s1 59017744 QMUQQYVGLRDKMI-UHFFFAOYSA-N 453.177 3.477 0 40 JGAB COc1ccc(C(=O)N2CCCC[C@@H]2CNC(=O)OC(C)(C)C)cc1S(=O)(=O)NC1CCCC1 62595189 FVZYQARSTZKGIM-LJQANCHMSA-N 495.642 3.436 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 67218817 DTEOBTRQKNPOCV-UHFFFAOYSA-N 498.499 3.337 0 40 JGAB COc1ccc(-c2cc3c(N4CCC(C(=O)NCc5cccnc5)CC4)nccn3n2)cc1OC 67263483 FSILSFZOKSOCED-UHFFFAOYSA-N 472.549 3.341 0 40 JGAB O=C(NCc1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 94992998 LVMXXJHHUMSMQZ-UHFFFAOYSA-N 459.333 3.076 0 40 JGAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)ccc1OCC(N)=O 96116171 XHNPKGJXYIXEDX-RDGATRHJSA-N 486.480 3.197 0 40 JGAB biogenic Cc1c(Cl)cccc1N1C(=O)C[C@H](N(O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)C1=O 101054341 FEZYELBIOOXFPY-ROUUACIJSA-N 476.316 3.265 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 102086853 HMYWBRBJUJRDKB-RZQZIHGQSA-N 472.541 3.307 0 40 JGAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102358725 JSUWTGIEFJKCRP-CALCHBBNSA-N 496.541 3.025 0 40 JGAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1 103463380 FPJSWANWJZHUTD-CGXNFDGLSA-N 458.562 3.011 0 40 JGAB CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113938013 DQSRPEVFJLDIKY-UHFFFAOYSA-N 450.557 3.213 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222391872 INMKHYSVRVVJFK-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222428315 LRVHLYSMHBXPOK-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222831093 VVUVUJLVKWECJS-LBPRGKRZSA-N 494.982 3.423 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 223875227 NTQDFZAIQWFRAT-MRXNPFEDSA-N 496.676 3.090 0 40 JGAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)ccc1Cl 224301621 KTKHJAKWMGUSED-UHFFFAOYSA-N 479.407 3.135 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(SC)c1 224399523 YQKJNCSUXMMAKL-UHFFFAOYSA-N 450.582 3.009 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 224768315 AYRSUJJNCJTQGN-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 225303093 RXPDGSLHLXZRER-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 225554369 PXVBNKLPIJIXAU-DYESRHJHSA-N 499.054 3.412 0 40 JGAB CC(C)Oc1ccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCOCC3)CCN2C)cc1 257274047 NJIUNSRCXMBPIO-VWLOTQADSA-N 467.610 3.314 0 40 JGAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCc3cnn(C)c3NS(C)(=O)=O)c1O)OC2(C)C 257292906 QNLBXXXPSYFOTP-KBRIMQKVSA-N 476.599 3.118 0 40 JGAB COCCN1C(=O)C[C@@H](C(=O)N(CCc2ccc(OC)cc2)CC(=O)O)[C@@H]1c1ccccc1Cl 257321552 WCDIZSIKXBUQPM-YKSBVNFPSA-N 488.968 3.041 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260896498 NFEOPLZDKMSDRR-SFTDATJTSA-N 473.639 3.401 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 260899371 NZIYHRMFKPVZPR-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408602091 HRVYBUYQGSXWRB-QGZVFWFLSA-N 466.003 3.143 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccc(NC(C)=O)cc1 408637017 FKKKVXIEGJCGLD-UHFFFAOYSA-N 453.524 3.441 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408656600 FVPJRKXMGKNTMX-RXDCQRPESA-N 460.486 3.192 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1 408663770 ORXYFLNYSVPIQH-RVHYNSKXSA-N 478.501 3.194 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 408713405 XCJTWALBYZCGMF-UHFFFAOYSA-N 469.485 3.135 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 589429838 JWBNXLSGAUWXAL-UHFFFAOYSA-N 474.486 3.349 0 40 JGAB CCOC(=O)c1sc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)nc1C 956401 YJTUWYMRSIMZIZ-GOSISDBHSA-N 463.515 3.474 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c1 983214 XHABPTBDCZMIAQ-UHFFFAOYSA-N 491.566 3.340 0 40 JGAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(OC)cc3)n2)cc1 1372692 XLRNYHJYMWCJQZ-UHFFFAOYSA-N 479.518 3.041 0 40 JGAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccccc12 2236437 UQVYSNPIDAZCAA-AREMUKBSSA-N 462.502 3.438 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 2662958 VWQFMYHCSLMDIP-SDNWHVSQSA-N 461.609 3.408 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 3382731 YVPUMQLBAQJTJM-UHFFFAOYSA-N 451.479 3.179 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCCCC2)cc1 6239848 FFESSJAQMOYTLL-QHCPKHFHSA-N 460.538 3.155 0 40 JGAB COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)cc2c1 8666673 BMFGTCNGIBWFAW-JOCHJYFZSA-N 478.528 3.304 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 8691187 BRDBEERUXFPTMZ-BQFCYCMXSA-N 462.930 3.196 0 40 JGAB aggregator O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 8750149 DMRSAIZNDCQLPI-IBGZPJMESA-N 460.559 3.074 0 40 JGAB COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c3ncccc23)CC1 8856177 YEYDTMCVKMEJSM-UHFFFAOYSA-N 455.536 3.291 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)N4CCCCC4)CC3)cc2)cc1C 9113634 QXBPSYCRTJGHRN-UHFFFAOYSA-N 484.622 3.468 0 40 JGAB CCn1c(CN(C)CC(=O)Nc2cc(Cl)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 9126465 BNQWDVMRYOYMGL-UHFFFAOYSA-N 494.017 3.039 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)nc(C)n4-c3ccccc3)CC2)cc1 9157025 VKEXTFDLUOVYIM-UHFFFAOYSA-N 490.585 3.489 0 40 JGAB Cc1ccc(CN(CCc2ccccc2)C(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)s1 9315352 YMOPOGUCGOAGEM-UHFFFAOYSA-N 474.652 3.392 0 40 JGAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(OC(F)F)cc1 9373210 GZBNEFFHFWHZTO-UHFFFAOYSA-N 488.534 3.249 0 40 JGAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)c1 9376883 IQYNELKYDHIKJJ-UHFFFAOYSA-N 478.368 3.034 0 40 JGAB O=c1[nH]c(CSc2nnnn2C2CC2)nc2c(Br)cc(Br)cc12 9461374 YNJLHSHOZXPPQX-UHFFFAOYSA-N 458.139 3.062 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1 9690107 FBKKENFXPPTIDC-UHFFFAOYSA-N 490.626 3.223 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9724769 OVRWXOSZPYTANA-UHFFFAOYSA-N 478.915 3.173 0 40 JGAB Cc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747938 QWTHDXSFPUNEIM-GOSISDBHSA-N 463.987 3.337 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC 9761900 AOQPJPXPWCYWJE-UHFFFAOYSA-N 451.479 3.052 0 40 JGAB O=C(c1cccc(Br)c1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849248 YRUQALXFLJQLIG-UHFFFAOYSA-N 482.317 3.075 0 40 JGAB Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 9950758 BDWLQDUIVQVUQE-UHFFFAOYSA-N 484.556 3.396 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2)cc1 11913926 VAYQBBSXBLTMJD-UHFFFAOYSA-N 490.545 3.001 0 40 JGAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1 12477124 PWUWNYKMMRXRRJ-IBGZPJMESA-N 481.578 3.141 0 40 JGAB Cc1ccc(-c2noc([C@@H](C)Sc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)n2)cc1F 12517084 GYTDDPITLDXFEG-OAHLLOKOSA-N 477.587 3.369 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)CC2)cc1 12577397 JIICXQFLZCVGTQ-JOCHJYFZSA-N 470.570 3.174 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)c1 12944518 RUZHRMCFYPUKOP-SUNYJGFJSA-N 489.432 3.376 0 40 JGAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccc(I)cc1 13016147 VKMPJFAXLFMBEV-HXUWFJFHSA-N 475.286 3.229 0 40 JGAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)[C@H]2c2ccccc2)cc1 13062662 TUFDLBAEEQZKBC-PMWMKWCKSA-N 485.540 3.459 0 40 JGAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1 13128379 TXOJVEONXHGXRQ-HXUWFJFHSA-N 466.567 3.317 0 40 JGAB CCOC(=O)c1c(NC(=O)Cn2nnc(-c3cccc(OC)c3)n2)sc2c1CC[C@@H](C)C2 13137842 QZRGIOHUMWONHB-CYBMUJFWSA-N 455.540 3.350 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@H](C(=O)NCc2ccccc2)C(C)C)cc1 13502937 WYMBKVUDEOJHGP-VWLOTQADSA-N 497.617 3.236 0 40 JGAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 13503233 VFKLUBXPEHUNAP-UHFFFAOYSA-N 492.022 3.025 0 40 JGAB COc1cccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]3C=C(C)c4ccccc4N32)c1 13654360 NINRGKXLZNAIJJ-WLXSAPIGSA-N 472.541 3.332 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)O 13881467 OEIQUAYMBXIWDD-VCHYOVAHSA-N 456.476 3.142 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)o2)cs1 14227634 IXQHHRPGQMYFQS-HNNXBMFYSA-N 470.576 3.189 0 40 JGAB Cc1sc2ncn(CCC(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c(=O)c2c1C 14242695 DRHBQVWWQXMJMR-UHFFFAOYSA-N 467.620 3.419 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(OC)cc4)c3)nc2s1 15771694 RTUDEVTWFXUPMF-UHFFFAOYSA-N 464.503 3.331 0 40 JGAB CC(C)[C@H](NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)c1ccc2c(c1)OCCCO2 16818874 OSULMTCWAKJUHZ-QFIPXVFZSA-N 468.579 3.387 0 40 JGAB Nc1nc(SCC(=O)Nc2cccc(Br)c2)ncc1S(=O)(=O)c1cccs1 16842157 KUMLEJVHRQHNPM-UHFFFAOYSA-N 485.410 3.446 0 40 JGAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 17155400 ZAHOHMWNLBPGPX-UHFFFAOYSA-N 471.901 3.002 0 40 JGAB O=C(CCN1C(=O)CSc2ccccc21)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948602 MZNPGEOATBQYGA-UHFFFAOYSA-N 465.531 3.373 0 40 JGAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O 19856945 PZWBJBQKBITVLC-UHFFFAOYSA-N 477.539 3.275 0 40 JGAB Cc1nn2c(=O)c3c4c(sc3nc2n(-c2ccccc2)c1=O)CN(Cc1ccccc1)CC4 20814578 WDQXUISSZHELQC-UHFFFAOYSA-N 455.543 3.322 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 22797256 NMQDZBBZKDDNAW-XMMPIXPASA-N 495.672 3.500 0 40 JGAB O=C(Cn1nc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)CSC2)NC[C@@H]1CCCO1 23139085 RUDAOBTWLNEINR-AWEZNQCLSA-N 454.474 3.196 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(COc3ccccc3Cl)n2C2CC2)CC1 23819266 CKWLLUPNRRABOI-OAHLLOKOSA-N 450.008 3.490 0 40 JGAB O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24901564 RJMQZKSVMMASQS-UHFFFAOYSA-N 453.549 3.102 0 40 JGAB COC(=O)c1sccc1NC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 24960874 CTEBQGVOYGCDRV-UHFFFAOYSA-N 459.549 3.226 0 40 JGAB CCSc1ncc(Br)c(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1 27794775 CCYAMSKPZXLDGE-LLVKDONJSA-N 476.443 3.242 0 40 JGAB Cn1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)n1 29954833 DGTFLHWEYZFIHD-MRXNPFEDSA-N 453.351 3.255 0 40 JGAB Cn1c(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)nc2ccccc21 32841684 FFDCMLCWEKXBAO-UHFFFAOYSA-N 455.312 3.028 0 40 JGAB COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccccc5OC)n4ccn3n2)cc1 38487368 AWINKRUSARPJPZ-UHFFFAOYSA-N 456.506 3.310 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3C[C@@H](C(N)=O)CC[C@@H]3C)c2)c1 40135685 OYQITLDPSMCZGM-HOCLYGCPSA-N 494.411 3.284 0 40 JGAB COc1cc(/C=C/C(=O)NC2(c3ccc(Br)cc3)CCOCC2)ccc1OCC(N)=O 48302515 FZSXNPPSYYLWMG-YCRREMRBSA-N 489.366 3.157 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 62573824 WMCBTDWCFPUABN-MSOLQXFVSA-N 483.594 3.330 0 40 JGAB COc1cccc(-n2nnc(C(=O)N3CCN(c4ccccc4OC)CC3)c2-c2ccncc2)c1 67262948 OQOSXZGHKQTXNB-UHFFFAOYSA-N 470.533 3.309 0 40 JGAB CCn1cc(C(=O)NCc2ccccc2C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338575 LZFLNWAKAZALHM-UHFFFAOYSA-N 495.649 3.269 0 40 JGAB COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5cc(OC)cc(OC)c5)no4)ccc3c2=O)cc1 67341508 PNJKTVOXJOBSNQ-UHFFFAOYSA-N 472.457 3.422 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccccc1Br 71772308 MIEGNRBEQGUPSQ-UHFFFAOYSA-N 454.284 3.464 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cn(-c3cc(F)c(F)c(F)c3)c(=O)c3ccccc23)CC1 95480579 KFZOGOQYBDATKC-UHFFFAOYSA-N 459.424 3.322 0 40 JGAB O=C1CC[C@@]2(C(=O)NCc3cccc(F)c3)N1c1ccccc1-c1nc(=O)c(-c3ccccc3)nn12 95944225 FRRWQPIPWXRXSR-HHHXNRCGSA-N 481.487 3.221 0 40 JGAB CCOc1ccc(N2C(=O)C[C@@H](N3CCC(N4CCN(c5ccc(F)cc5)CC4)CC3)C2=O)cc1 100191373 GHINGAHOSBYICI-RUZDIDTESA-N 480.584 3.143 0 40 JGAB CCNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1N2[C@@H]2CC(C)(C)C[C@]1(C)C2 101418924 SQQQLQLKIBNKKX-IZJXBPLLSA-N 497.665 3.359 0 40 JGAB Cc1cc(I)ccc1NC(=O)C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1 148112945 DOMCPGRRYOAVQR-KRWDZBQOSA-N 494.285 3.450 0 40 JGAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC 216276352 KFOFTLVRWGQTOC-ZDUSSCGKSA-N 471.373 3.110 0 40 JGAB C[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222730046 BNQJQXSFCZKINS-AWEZNQCLSA-N 454.495 3.160 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223483207 XJHVFJFDFSFJND-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCC1 223864577 UNMJETDQOWVLHB-INIZCTEOSA-N 496.676 3.478 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224111259 HPRKXTBKLJLRGO-NRFANRHFSA-N 459.612 3.013 0 40 JGAB COc1ccc(OCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 224371305 UOEIPGCAOZLDAO-UHFFFAOYSA-N 456.495 3.205 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224493716 ZHHTVLJFVYQWBZ-QFIPXVFZSA-N 487.666 3.301 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1cccc(Br)c1 224765056 ZYKJSYVLMIUNGK-UHFFFAOYSA-N 480.428 3.127 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 247360624 DUZRFJYILCLPSU-KHWIFYOGSA-N 458.514 3.176 0 40 JGAB CC(C)n1nnc(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257210216 BTRHMUGLKQRIDJ-KRWDZBQOSA-N 468.993 3.379 0 40 JGAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cncs3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257306381 SUBPFMLALQRMKH-SCPDWHHUSA-N 471.554 3.102 0 40 JGAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2c(C)nn(C)c2C)c1 257327827 XCXCUQKWJSWRHP-WATLYSKOSA-N 453.587 3.249 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 260777259 YYQYAYZPYWKMPF-LJQANCHMSA-N 477.602 3.150 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 260980226 BAHOYXLUISAOLV-RBUKOAKNSA-N 491.629 3.486 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1 408586966 ANGQEBKLPRODJF-UHFFFAOYSA-N 478.014 3.289 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2ccnc2)c(C)c1 408621426 MZVJWTSJWPPTAY-UHFFFAOYSA-N 468.623 3.248 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)Cc1ccc(Cl)c(Cl)c1 408626680 ZXCSJAHHMKIJCN-UHFFFAOYSA-N 474.385 3.243 0 40 JGAB C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408648875 COYKXANCTMFJIX-DZXBFIOXSA-N 499.394 3.263 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)no1 408658899 JHKOQOJWKUDNRJ-GDVHINKPSA-N 499.523 3.708 0 40 JGAB COc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1 408671788 UUEPFTOXXRFHFE-UHFFFAOYSA-N 467.478 4.075 0 40 JGAB COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409057581 KDFLXCBLBNGFAQ-DQEYMECFSA-O 457.554 3.086 0 40 JGAB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)cc1 409330124 IZYDWAYBOCTXRJ-ODLFYWEKSA-N 453.520 3.349 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 409348125 RLXMCDYAFDFSTO-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 409387746 BGRUSMBYQPKNEU-IBGZPJMESA-N 492.041 3.407 0 40 JGAB CCN(Cc1nc(O)c2cc(OC)c(OC)cc2n1)C(=O)NCCN1CCc2sccc2C1 516584438 WGMHFUHBTINSLT-UHFFFAOYSA-N 471.583 3.004 0 40 JGAB COc1cccc(CC(=O)N2CCc3ccc(NCc4nnc5n(C)c(=O)c6ccccc6n45)cc32)c1 589633116 HQWRLOXIHWBMAG-UHFFFAOYSA-N 494.555 3.334 0 40 JGAB CCc1noc(C)c1C(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643555690 DBGSUBTWSFIIMZ-VWLOTQADSA-N 455.555 3.020 0 40 JGAB CSC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2125991 GVWQODXQDPMMQQ-IBGZPJMESA-N 455.532 3.312 0 40 JGAB biogenic Cc1c(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2131250 QDRDQVQELXPBPP-RCDICMHDSA-N 490.512 3.356 0 40 JGAB biogenic COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccccc2)N2N=Cc4ccccc4[C@@H]32)cc1 2433152 MFNGRFWOSXNVRR-KIHHCIJBSA-N 466.497 3.213 0 40 JGAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4CCC(C)CC4)cc3C2=O)cc1 3471457 JXOZPPKASPDWKP-UHFFFAOYSA-N 450.491 3.301 0 40 JGAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc6c(c5)OCCO6)CC4)c23)C1 3568149 GRQJVULHVMCANT-OAHLLOKOSA-N 486.619 3.098 0 40 JGAB CCOC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F 4208926 NDDAWUSTLCTUEL-OAQYLSRUSA-N 499.511 3.398 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccs4)c(=O)n2C3)cc1 4237163 BTDIIDQELABMRD-DLBZAZTESA-N 469.588 3.343 0 40 JGAB biogenic,in-vitro CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1 8918170 RYILBHSUHOGUJC-OQUMVOOASA-N 481.634 3.172 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(N[C@H]2CC(=O)N(c3ccccc3F)C2=O)c1 9322240 XUZVLXHQFZILQW-IBGZPJMESA-N 477.558 3.387 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)c1 9366571 ZHQUDAQQGCJGHY-UHFFFAOYSA-N 456.549 3.489 0 40 JGAB CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 9408701 GYFINYNELYCNQR-SFHVURJKSA-N 451.581 3.465 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)nnc2N2CCOCC2)c1 9468640 SIIPXPNPJRRGPZ-GOSISDBHSA-N 492.605 3.268 0 40 JGAB O=C(c1cccc(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9515098 RDFYBRIPVKKKRL-UHFFFAOYSA-N 463.559 3.113 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C(F)(F)F)n1C 9545715 FJJUJJSMORSTCG-UHFFFAOYSA-N 477.534 3.048 0 40 JGAB Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(C)cc4)n3n2)cc1 9578432 LHHDJBCZAOXRCO-UHFFFAOYSA-N 460.563 3.444 0 40 JGAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 9579810 XEQOUEPWKGJJME-GOSISDBHSA-N 458.580 3.169 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21 9601943 NHTVKPNQNULISS-UHFFFAOYSA-N 457.889 3.475 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)n(-c2ccccc2)n1 9789055 ROSJXDGXMYYYSJ-UHFFFAOYSA-N 493.568 3.468 0 40 JGAB COc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)ccc1OCC(=O)N1CCOCC1 9953026 SMLMHSKIMHVKLI-HSZRJFAPSA-N 458.942 3.467 0 40 JGAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9959256 RUMOCUQZPRPRCF-UHFFFAOYSA-N 478.526 3.352 0 40 JGAB CC(C)n1ncc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(-c3ccccc3)nc21 10217653 QJZDIVIYAPRPLZ-UHFFFAOYSA-N 463.563 3.299 0 40 JGAB COc1ccc(CNC(=O)Cn2ccn3nc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC 10232890 BDHUJTNMQSSHHD-UHFFFAOYSA-N 452.898 3.150 0 40 JGAB CNS(=O)(=O)c1ccc(CCC(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)cc1 10639999 UBNFWNRVZWBEQY-CQSZACIVSA-N 450.511 3.192 0 40 JGAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718277 ZGTSCLQJHLIHAG-CYBMUJFWSA-N 472.430 3.281 0 40 JGAB O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCN(c2ccccc2F)CC1 12195004 OIEXSEVRULKFGG-UHFFFAOYSA-N 451.951 3.372 0 40 JGAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)o2)c1 12482850 QSRQYDWLBOJQJQ-CALCHBBNSA-N 470.551 3.404 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496728 NIGZOWKUUPUJCK-IMIIHFCZSA-N 484.524 3.395 0 40 JGAB O=C(Cc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12597866 KARUGGQEFDBXLC-UHFFFAOYSA-N 461.559 3.018 0 40 JGAB COc1cc(SC)ccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12745476 PUWCXPISLLKOSI-UHFFFAOYSA-N 460.621 3.443 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)cc1 12935998 ZJUJDXXNEXQZQI-UHFFFAOYSA-N 460.987 3.206 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(N3CCCC3)n2C2CC2)NC(=O)N[C@H]1c1cccs1 12967918 LCZYNMKSPCSHJI-KRWDZBQOSA-N 474.612 3.238 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(NC(=O)C2CC2)cc1 12982758 ONYCBTYEFAKYOV-UHFFFAOYSA-N 455.580 3.069 0 40 JGAB COC(=O)CCn1c(C)cc(C(=O)COC(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)c1C 12995478 ZJYAGQSMRVNEDV-OAQYLSRUSA-N 455.429 3.234 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cc(C)on1 13056509 RQSLCFYADMPOKD-AWEZNQCLSA-N 460.339 3.323 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3ccccc3)cc12 13117431 TXIWLZBOARJYNT-UHFFFAOYSA-N 484.578 3.297 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 13633431 LPZZQLLQYGPTHE-UHFFFAOYSA-N 499.555 3.464 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 14153877 VWSQJYPNZWKEOY-UHFFFAOYSA-N 465.531 3.212 0 40 JGAB CSc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 14864893 SSWNNHSECGWPFD-UHFFFAOYSA-N 450.582 3.469 0 40 JGAB CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 16015893 DAMXWMCKKCBVBV-UHFFFAOYSA-N 469.485 3.104 0 40 JGAB CCN(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1 20014631 AZXQQADNUNNKIE-AWEZNQCLSA-N 485.400 3.354 0 40 JGAB COc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1NS(=O)(=O)c1ccc(F)cc1 22131680 SRZAEPQBJRLZQR-UHFFFAOYSA-N 475.473 3.143 0 40 JGAB O=C(CNC(=O)c1ccc(Br)o1)NC[C@@H](c1ccccc1Cl)N1CCCC1 22619382 STPKKDMPFKNUIE-HNNXBMFYSA-N 454.752 3.379 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1cccs1 22851651 FKTWOPFJAMEIOY-FQEVSTJZSA-N 471.604 3.319 0 40 JGAB Cc1cccc(Cn2nc3n(Cc4ccccc4)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)c1 23126225 YESQAGLRKMPIPP-UHFFFAOYSA-N 481.556 3.354 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1OC 24751266 XRJIKKOYWWROTR-UHFFFAOYSA-N 458.536 3.113 0 40 JGAB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 31331977 SXAIZHQVHZMOJY-JTQLQIEISA-N 469.514 3.120 0 40 JGAB O=C(CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[C@H](c1ccccc1)c1cccs1 31597231 QRUHHROASRUTTE-RUZDIDTESA-N 483.659 3.491 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC2)cc1 32105558 SHWKAAOUFMIMOI-NRFANRHFSA-N 477.970 3.352 0 40 JGAB CC(=O)c1cnc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)c2c1 32670346 JMARIPVVTNBFQI-UHFFFAOYSA-N 457.577 3.262 0 40 JGAB Cc1cccc(C)c1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 33015003 QPMGHGDVDMKQPQ-SFHVURJKSA-N 472.529 3.068 0 40 JGAB CCOc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCC(C(N)=O)CC3)o2)cc1 39845266 HCFNWVGNNIGSFI-UHFFFAOYSA-N 473.526 3.414 0 40 JGAB Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390754 PPIGVEFAYXLMPM-INIZCTEOSA-N 463.925 3.359 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488389 BZHODINOJQNVKL-UHFFFAOYSA-N 493.944 3.262 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 56937194 ADMYWONMYWTCEC-MRXNPFEDSA-N 485.532 3.232 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C[C@@H]3CCCO3)cc2c1 57607491 URVHBKUVYCGOER-QHCPKHFHSA-N 458.566 3.361 0 40 JGAB CC(C)C[C@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O)N1CCOCC1 58325796 VGJOLQQEDVCLDI-OFNKIYASSA-N 453.583 3.013 0 40 JGAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 64791411 AOEYJOWMFULMKE-UHFFFAOYSA-N 488.475 3.456 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4Cl)CC3)=C2C(=O)OC)cc1 67689670 GCUSPYITZNWZHT-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1 100735922 IZYLMQIPCWFECI-ZWUPXRALSA-N 467.132 3.462 0 40 JGAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n(C)c12 100861219 FUCZOULHELYBGN-RTDLDRDPSA-N 459.593 3.410 0 40 JGAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)C1=O 106757934 PZPYKOASYANXDM-ODLFYWEKSA-N 470.503 3.230 0 40 JGAB C[C@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)C[C@@H](C)O1 215684954 YOFYHFXUKDTXBY-UHIISALHSA-N 490.388 3.050 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223861522 NDAYPOMWPZESKC-IBGZPJMESA-N 477.602 3.152 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1cccc(C)c1C 223968446 DHZKKHWBBPLCAE-UHFFFAOYSA-N 460.596 3.224 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224084380 WVAULHQMXBHXQV-HXUWFJFHSA-N 473.639 3.172 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224528758 QSYMTIWQMVQJGI-HSZRJFAPSA-N 489.638 3.022 0 40 JGAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)c1 225846628 UUDGPZVKZYAZQN-UHFFFAOYSA-N 499.614 3.215 0 40 JGAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1 226014776 ARXAAHJWWACWRZ-UHFFFAOYSA-N 479.562 3.363 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260987125 PEXCMEUPWWQZIH-UXHICEINSA-N 489.638 3.102 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261081549 RFQVIRNHKASTOD-SJORKVTESA-N 481.565 3.063 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)cc1OC 408553918 RQFBQLHZJDHDKB-INIZCTEOSA-N 452.960 3.074 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2CC)cc1 409168309 MLBMRVYOJAEZES-UHFFFAOYSA-N 467.595 3.459 0 40 JGAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(OCC(N)=O)cc1)c1cn(CC(C)C)c3cccc(c13)N2 524731666 GPHRSBIMPNNUDB-DEOSSOPVSA-N 472.545 3.362 0 40 JGAB biogenic O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@@H]1C[S@](=O)(=S)C[C@H]1NCc1ccccc1 575425948 JMRZQYROIHKTSN-OVMXQCPESA-N 486.684 3.164 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cc(C)cn1 585281412 ZUQVDBJBNYCHNJ-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB COc1ccc(CCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 633936 MSPFFJVKNMHMIE-UHFFFAOYSA-N 465.623 3.440 0 40 JGAB Cc1cc(Br)c(NC(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)c(Br)c1 2644231 LUYOOQNNJYOSRG-GFCCVEGCSA-N 461.154 3.425 0 40 JGAB O=C(c1ccccc1OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 2645263 KQFYWFJDPKTMHZ-UHFFFAOYSA-N 494.569 3.184 0 40 JGAB COC(=O)c1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1 2646854 CKFCKRBFMXDBMH-UHFFFAOYSA-N 455.488 3.170 0 40 JGAB CN(C)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 3320780 ZFVFBWPQOPCRFZ-UHFFFAOYSA-N 451.445 3.404 0 40 JGAB Cc1ccccc1-c1nnc(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)n1C 3405890 XTCDVYMFFSPFQM-UHFFFAOYSA-N 486.406 3.476 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1 6136680 WBOBPVCZYFHVEO-QFIPXVFZSA-N 460.490 3.465 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cc3cc(OC)c(OC)cc3[nH]c1=O)N(C(=O)C1CC1)CC2 8586266 XUZLCWZUPJUKGS-XMMPIXPASA-N 464.518 3.447 0 40 JGAB COc1cc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc(OC)c1OC 8726524 HPJKSTGOOJOUCZ-UHFFFAOYSA-N 462.568 3.377 0 40 JGAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 8751573 KTWQFYZMCTZBCH-LPHOPBHVSA-N 450.557 3.250 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 8861450 AWVIWINNTSPGPH-QHCPKHFHSA-N 491.466 3.453 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCC[C@H](C(N)=O)C1 9125224 RIFCMQSSQNGVNZ-HNNXBMFYSA-N 458.946 3.045 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2cc(S(N)(=O)=O)ccc21 9126782 VGTRYVQPSMRNCI-INIZCTEOSA-N 476.624 3.276 0 40 JGAB NC(=O)c1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1 9255587 FHYWMMLZGPGLAJ-OAQYLSRUSA-N 469.950 3.193 0 40 JGAB Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCCCC1 9461863 WFSRGIBNTDRFNX-UHFFFAOYSA-N 470.595 3.347 0 40 JGAB Cc1ccc(-n2c(C)nnc2SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 9492681 KLCFRULWSDONTL-FQEVSTJZSA-N 462.641 3.325 0 40 JGAB O=C(Cn1cnc2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9664792 CFBHUBXWYQPTHK-UHFFFAOYSA-N 474.970 3.253 0 40 JGAB CN(c1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)OCCO4)n2)cc1)S(C)(=O)=O 9670770 QWDDQVIDGHWLJN-UHFFFAOYSA-N 459.549 3.158 0 40 JGAB CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)o2)cc1 9707679 LUZRFARHKXKTIY-UHFFFAOYSA-N 498.542 3.193 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)cc1 9933895 IKEDGYRTKRFWCS-LJQANCHMSA-N 490.482 3.168 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 9996025 KWSJFZJWYKAJFJ-QGZVFWFLSA-N 475.476 3.476 0 40 JGAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 10058927 ZNJPDERDQAGYDZ-HNNXBMFYSA-N 481.958 3.017 0 40 JGAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 11379688 ANWSCJXQPXPPBF-QFIPXVFZSA-N 470.323 3.226 0 40 JGAB COc1ccc(Cl)c2sc(N3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)nc12 12345161 SXDWNZXZHPEIQG-UHFFFAOYSA-N 465.984 3.324 0 40 JGAB CCn1c(CCC(=O)N(C)[C@H]2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12573429 VXETZZNSZZHEJJ-QHCPKHFHSA-N 496.633 3.156 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(OC)cc(OC)c1)n2C 12602362 KRBTUGFKAIKBPU-UHFFFAOYSA-N 474.583 3.192 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(N[C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)ccc2OC)cc1 12604736 SZWDPIOPXPOEEK-HXUWFJFHSA-N 499.520 3.388 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 12689955 UHPBZQLACUEDGG-MRXNPFEDSA-N 476.551 3.021 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CCn1cnc3ccc(Br)cc3c1=O)CC2 12754031 WASMCJFKEMHNNE-UHFFFAOYSA-N 472.339 3.151 0 40 JGAB CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(C)c1 12804610 OYTVLXFNUTYAEJ-UHFFFAOYSA-N 459.568 3.427 0 40 JGAB Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13059587 YMZZNCRMIFNXBT-MRXNPFEDSA-N 456.486 3.314 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 13096383 ZUVVOHAUIMIUIT-HSZRJFAPSA-N 453.502 3.180 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(OC)cccc2OC)NC(=O)N[C@H]1c1ccc(Cl)cc1 13120229 QJDHPVNDOJJVOU-FQEVSTJZSA-N 474.897 3.385 0 40 JGAB COc1cc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)o2)cc(OC)c1OC 13145495 PMRPKZHCKSMRIV-UHFFFAOYSA-N 454.508 3.491 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502743 ZJAHETFGYWGKMZ-FQEVSTJZSA-N 463.600 3.060 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(Cl)cc2)cc1 13669385 MUPOGXKXNNBTQZ-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB COc1ccc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 14171503 JBWMTEDQNHVWCG-DHZHZOJOSA-N 472.563 3.270 0 40 JGAB CN(C)[C@@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1Cl 14190530 BVUQIJPBJYPCHC-KRWDZBQOSA-N 495.937 3.432 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1=O 14252113 OEHRCLNAIWBHAL-RUZDIDTESA-N 493.589 3.015 0 40 JGAB CSc1nc2nc(C)c(CC(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)c(C)n2n1 14801645 YMRGLTCUNHQDLM-UHFFFAOYSA-N 499.600 3.471 0 40 JGAB O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15038864 LFLQWXWLEGXPQK-UHFFFAOYSA-N 459.518 3.472 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(Cl)cc1Cl 15997231 KLNDWVFAKPPOLR-AWEZNQCLSA-N 456.395 3.421 0 40 JGAB CCN1CCc2c(sc(NC(=O)CN3C(=O)CCC3=O)c2-c2nc3ccccc3s2)C1 16837208 KAKULLNBAFFHCY-UHFFFAOYSA-N 454.577 3.490 0 40 JGAB O=C(COC(=O)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)Nc1cc(F)ccc1F 16845356 HISNDSRUQVUOHC-OAQYLSRUSA-N 473.457 3.163 0 40 JGAB CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2Cl)c1=O 17286147 XJHQCUDZOMQKLT-UHFFFAOYSA-N 470.957 3.152 0 40 JGAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(OC)c4)CC3)C2=O)cc1 18093560 DJMALPSGXCREGW-HSZRJFAPSA-N 465.550 3.106 0 40 JGAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1 19825383 GMQQKBNBKHIJDJ-UHFFFAOYSA-N 494.661 3.444 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1C 20013674 CHXFVXIKKYGKPF-AWEZNQCLSA-N 455.374 3.264 0 40 JGAB CCS(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 21693322 SGSARBOISMKADC-DEOSSOPVSA-N 465.531 3.039 0 40 JGAB COc1ccc(-c2nc(CN3CCN(CN4C(=O)N[C@@]5(CCCC[C@H]5C)C4=O)CC3)cs2)cc1 22756515 JOJWPKSSLKZGPS-IQGLISFBSA-N 483.638 3.395 0 40 JGAB Cc1ccc(-c2nn(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(=S)n2-c2ccc(C)cc2)cc1 22800049 IQAQCPKBSPJUGK-HSZRJFAPSA-N 497.690 3.449 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3C(N)=O)c12 23128241 MYHFDFWMILZQJB-QGZVFWFLSA-N 489.557 3.118 0 40 JGAB CCOc1ccc(NC(=O)CCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 23323856 ZFIPLVAOMGULFU-UHFFFAOYSA-N 470.551 3.491 0 40 JGAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCCCN1CCN(c2ncccn2)CC1 23894947 YIYZUPQGSLMQKB-UHFFFAOYSA-N 454.578 3.427 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCc1ccccc1CN1CCOCC1 24379098 UWZKJUOVEGQXRX-UHFFFAOYSA-N 499.567 3.254 0 40 JGAB COc1ccc(CN(C)C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1F 24838805 RXPZWDBOWMFUQL-UHFFFAOYSA-N 480.448 3.039 0 40 JGAB CCOC(=O)c1cnn(-c2cccc(NC(=O)CCNC(=O)c3ccco3)c2)c1C(F)(F)F 27359171 USJIZBAPJMRTRE-UHFFFAOYSA-N 464.400 3.419 0 40 JGAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)NCc1ccc(CN2CCc3ccccc32)cc1 27588215 BRHUYULQYPIVNO-UHFFFAOYSA-N 488.613 3.384 0 40 JGAB O=C1COc2cc(S(=O)(=O)N3CCC[C@@H](c4nc5ccccc5o4)C3)c(Br)cc2N1 30338462 YBXQGULDRPYCMO-GFCCVEGCSA-N 492.351 3.490 0 40 JGAB COc1ccc(S[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 30869049 FBZBNHDQDDQXOI-QGZVFWFLSA-N 464.609 3.026 0 40 JGAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 32640047 YSRBMMVOLYNNNI-IEBWSBKVSA-N 465.547 3.241 0 40 JGAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)C1=O 32907128 XOQWSPOUHVVXIV-IBGZPJMESA-N 468.457 3.292 0 40 JGAB O=C(Nc1ccccc1Oc1ncc(Cl)cc1Cl)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 32931663 FMEBBRQGXPQWNM-ZDUSSCGKSA-N 497.360 3.285 0 40 JGAB CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)c1 33325644 FBCGJJJNSYEBOQ-FQEVSTJZSA-N 452.536 3.429 0 40 JGAB COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccs5)sc4n3)CC2)cc1 35447165 AFBMXNAFKLUHAF-UHFFFAOYSA-N 482.591 3.238 0 40 JGAB NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc(Cn2cncn2)cc1 58030076 RNUZJGPHKWYQNF-UHFFFAOYSA-N 455.518 3.033 0 40 JGAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc(F)cc5F)nc34)n2)c1 67218890 JURPZYXYFCPNDF-UHFFFAOYSA-N 476.443 3.116 0 40 JGAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)Nc1cccc(Br)c1 67219716 ILSKEGGEMARFKZ-UHFFFAOYSA-N 466.386 3.416 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 84459810 PVKNRVDUDLZVDG-NBCVKUGOSA-N 494.544 3.068 0 40 JGAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)ccc2c1 89914298 XTAWOXHQQIUESC-SANMLTNESA-N 475.501 3.003 0 40 JGAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 143198735 XNTDXEVKPQUSSA-UNIVCBNLSA-N 460.438 3.220 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1N1CCCC1=O 216398321 JRUSIQAEHJZLTJ-UHFFFAOYSA-N 486.575 3.118 0 40 JGAB COc1ccc(C(=O)NCc2c(OC)cccc2OC)cc1S(=O)(=O)NCCc1ccccc1 222928077 VVBOOZDUOXEKIJ-UHFFFAOYSA-N 484.574 3.163 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223150731 KHRWLFQDGSYOBU-HXUWFJFHSA-N 477.602 3.314 0 40 JGAB Cc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1C 223851118 DCUFMFMXYIVKJR-SFHVURJKSA-N 466.625 3.131 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223958592 VZOXAXQKBQDEAU-QHCPKHFHSA-N 489.638 3.185 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3)Oc3ccc(C)cc32)cc1 224504182 QSRPCHRXZFRZBN-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB O=C(NCc1nc(-c2ccccc2Cl)no1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225515067 YRQBSIRMCQDTPE-HNNXBMFYSA-N 460.943 3.107 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1 225516629 CHAKHNKCMPKAHP-SFHVURJKSA-N 454.552 3.104 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)cc1 226072444 WHDIYTRNWYWZJQ-UHFFFAOYSA-N 469.607 3.199 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2c(OC)cccc2OC)C1 260746175 QKHOLPBPPLBOJE-INIZCTEOSA-N 497.013 3.473 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657211 GWNNJFDMELRTFG-OGCKGYDTSA-N 497.773 3.314 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408668659 VIASVTRQTIMDAV-WVZRZZCNSA-N 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CC(C)[C@@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(=O)O)n32)CO1 2313515 BBECXIBQSZCZIS-HNNXBMFYSA-N 470.576 3.428 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C 2639824 KUTOIGKCQMFPBU-UHFFFAOYSA-N 467.444 3.485 0 40 JGAB O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ncc(C(F)(F)F)cc1Cl 3339604 PYQJXXVUKSSWKD-UHFFFAOYSA-N 484.612 3.021 0 40 JGAB CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3C)c3ccccc23)CC1 4035019 WZWQLHZHDBNBMN-UHFFFAOYSA-N 483.590 3.072 0 40 JGAB CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)[C@H]1N(O)c1ccccc1 5759935 GXDYWSSBLGWWEA-FVBVUHMPSA-N 491.496 3.274 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1 6153543 PBUSERPQQMSMHI-UHFFFAOYSA-N 465.959 3.070 0 40 JGAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OCC 6501206 BJALDNRBKXXZKS-INIZCTEOSA-N 475.615 3.201 0 40 JGAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 6601278 UUSIJQYNBLMMIN-NRFANRHFSA-N 499.637 3.408 0 40 JGAB COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 8582793 WLXSTSCTTFFADF-VWLOTQADSA-N 488.592 3.214 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1Cc1ccc2c(c1)OCO2 8779775 PUPIDWPCLPPXDY-UHFFFAOYSA-N 450.491 3.326 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)ccc21 8851584 GBBKVJXOECGCPP-UHFFFAOYSA-N 450.944 3.144 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccccc2)cc1 9076109 LBWXMDZQZRGLJI-FQEVSTJZSA-N 453.564 3.252 0 40 JGAB CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc2C1 9263640 XHHYNSWPSFDKAR-UHFFFAOYSA-N 465.579 3.165 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(C)cc2)cc1 9285167 CMGUHPUPXAKLGE-UHFFFAOYSA-N 462.597 3.320 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 9382543 XUFGUOIMWDIHBC-UHFFFAOYSA-N 453.499 3.326 0 40 JGAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9440090 XIOUYAHTAAPLLR-UHFFFAOYSA-N 495.557 3.247 0 40 JGAB COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C)cc1 9459338 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JGAB CCNc1nc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc12 9789354 ANTMVECNSJFUOR-KRWDZBQOSA-N 456.593 3.374 0 40 JGAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCc1ccncc1 10012619 XPCWTFHGVQQPHS-UHFFFAOYSA-N 458.337 3.336 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695446 DFZPRLYRSIRGKE-UHFFFAOYSA-N 457.331 3.063 0 40 JGAB CCCn1c(N2CCN(C(=O)COc3ccccc3OC)CC2)nc2sc3c(c2c1=O)CCCC3 12390056 AKHWTBCLSDJMNH-UHFFFAOYSA-N 496.633 3.483 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)n2n1 12627499 NUVDBLCIRKHGCC-LJQANCHMSA-N 470.620 3.283 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 12745865 WORJIUUOCNHCBC-LEWJYISDSA-N 494.617 3.024 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)c1 12766892 DBYNTZNZBZINKL-UHFFFAOYSA-N 464.971 3.265 0 40 JGAB COc1ccc(CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1OC 12768148 FHIPNVJBBUIZET-UHFFFAOYSA-N 458.580 3.400 0 40 JGAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(CN2C(=O)CNC2=O)cc1 12868091 FNOZCFSJJWQIMW-UHFFFAOYSA-N 455.467 3.270 0 40 JGAB O=C(O)/C=C\C(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 13596917 NIMDZQMFRBMHIH-HJWRWDBZSA-N 467.323 3.349 0 40 JGAB CCN1CCC[C@H]1CNC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 13642464 MWNCIARKMOOLBC-AWEZNQCLSA-N 461.444 3.358 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2ccco2)cn3C2CC2)CC1 13690985 NCYRFDLPWPSSDC-UHFFFAOYSA-N 452.530 3.183 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1C 14108245 RYPZHSLRAKVRLJ-NRFANRHFSA-N 458.580 3.497 0 40 JGAB O=C(COc1ccccc1)NCC(=O)OCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 16044242 RYVCZBFUAQGGLX-UHFFFAOYSA-N 484.512 3.216 0 40 JGAB COc1cccc(-c2nc(COC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cs2)c1OC 19467443 GEAFQNKTAXXNOS-UHFFFAOYSA-N 495.557 3.427 0 40 JGAB O=C(c1ccccc1)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1 21224204 FPFUGNFXCOZOAS-UHFFFAOYSA-N 467.522 3.225 0 40 JGAB 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COc1ccccc1OCCNC(=O)c1cccc(C(=O)NCCOc2ccccc2OC)c1 32109861 DXJNDVTYLXDBQU-UHFFFAOYSA-N 464.518 3.321 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640258 HEXJAPAUKMNSCI-SFTDATJTSA-N 471.604 3.220 0 40 JGAB O=c1ccc2cc(S(=O)(=O)NNc3nnc(-c4ccccc4)n3-c3ccccc3)ccc2o1 32833711 GGVZMLBCKZSJGY-UHFFFAOYSA-N 459.487 3.346 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccccc1C#N 33492140 FSMJPJYYGSBDSF-GIJQJNRQSA-N 469.881 3.255 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c2c(C)nn3CC)cc1 35373896 RABAFZJMGWBRMC-UHFFFAOYSA-N 459.550 3.132 0 40 JGAB C#CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 35404781 WXIJNESFDIHQPY-YBEGLDIGSA-N 458.854 3.223 0 40 JGAB C[C@@H](OC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)c1nc(-c2ccco2)no1 40072523 FPQLWYZRSAWEQO-SNVBAGLBSA-N 482.312 3.451 0 40 JGAB COc1ccc(CNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OC 44950159 KQDUBSIDPODCRK-UHFFFAOYSA-N 456.495 3.335 0 40 JGAB COc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4ccccc4OC)ccn23)cc1Cl 46047003 KPLHFOJKQYYEQK-UHFFFAOYSA-N 471.926 3.282 0 40 JGAB Cc1c(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cccc1OC(F)F 58225730 MSLFYUNRCZURLX-UHFFFAOYSA-N 466.510 3.305 0 40 JGAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)Nc4cc(C)cc(C)c4)nc23)cc1 64580782 JLESRYOHJSDLAO-UHFFFAOYSA-N 467.529 3.423 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 95483142 PXZIMJLAIHKNKA-HVETUWLQSA-N 462.502 3.333 0 40 JGAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 97654851 GZPXWCNZMBNBBH-PXLXIMEGSA-N 498.499 3.005 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1 100769334 CVOFDPZGYMOTGP-GFEQUFNTSA-N 469.623 3.074 0 40 JGAB CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2c(OC)ccc3ccccc23)s/c1=C/C(=O)C(C)(C)C 105764585 CMHJTZSCTYQISM-KQDXZJHTSA-N 480.630 3.211 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)O 214662626 BWGNKZVAJYDLDX-WOJGMQOQSA-N 456.476 3.224 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)s2)cc1 223471115 USGOKVTUJVWYGV-UHFFFAOYSA-N 458.565 3.095 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223854495 NKKQAZDRNOPLSU-QGZVFWFLSA-N 494.635 3.010 0 40 JGAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1 224515722 SYCLJUSVABMUKI-QHCPKHFHSA-N 468.531 3.437 0 40 JGAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1NC(=O)C(C)C 224588649 GZBCDRDVIRVVKK-UHFFFAOYSA-N 477.652 3.314 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)O2 224788928 ZINNJORJFYUEIH-DEOSSOPVSA-N 485.650 3.423 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 225003424 HZQLEFNBYPJJHF-UHFFFAOYSA-N 478.014 3.357 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260868204 CZKRMNJIPILQSM-HXUWFJFHSA-N 473.639 3.205 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 260907956 UYILYZOJXQZTLB-DLBZAZTESA-N 499.416 3.491 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260916025 GESZPFDSZCRQRS-PMACEKPBSA-N 489.638 3.102 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 261017749 VQHMNAUGFVAARP-YADHBBJMSA-N 487.666 3.444 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408586330 BEHBIZGQRXOFMA-UHFFFAOYSA-N 466.559 3.450 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1 408596607 SKWOSBQSMWVIDI-AWEZNQCLSA-N 485.541 3.353 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 408926465 YCLBGMGMOZNAOW-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB CCOc1nc(C(F)(F)F)ccc1C(=O)N1CCC(N2C[C@@H](C(=O)OC(C)(C)C)CC2=O)CC1 598796239 GHJMBTKLXCUAOG-AWEZNQCLSA-N 485.503 3.294 0 40 JGAB C[C@]1(c2cccc(NC(=O)C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c2)NC(=O)NC1=O 613857296 CGRWCCCFUZVVMC-HSZRJFAPSA-N 488.466 3.251 0 40 JGAB CC(C)CCN1CCOCCOc2ccc(C(=O)NCCC(N)=O)cc2Cc2cccc(c2)C1 643580076 KHGQRTAYAWOCBA-UHFFFAOYSA-N 467.610 3.140 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 880024 SIUQSSHENVQPOG-UHFFFAOYSA-N 466.607 3.458 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 901893 PQTXSRVCHOBSIF-HOTGVXAUSA-N 464.613 3.403 0 40 JGAB CCOc1c(Br)cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3nnnn32)cc1OC 959419 HNDXJEJBJPGNAY-OAHLLOKOSA-N 452.309 3.083 0 40 JGAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCC)[C@@]12C(=O)Nc1ccc(Br)cc12 2213745 XOUOULFZRQBGFE-OAQYLSRUSA-N 479.327 3.020 0 40 JGAB COc1ccc(-c2cc(C(=O)OCC(=O)NC(=O)c3cccn3C)c3ccccc3n2)cc1OC 3322670 VARGGKFYCHOLGI-UHFFFAOYSA-N 473.485 3.371 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2cccs2)c1 3431562 LHJJQRVDABPFHI-INIZCTEOSA-N 470.572 3.361 0 40 JGAB CCCCn1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O 3549791 WAYSMIWFFFVJRA-UHFFFAOYSA-N 456.549 3.462 0 40 JGAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Br)cc1 3585231 RWJJLUSJJWYGPA-UHFFFAOYSA-N 466.401 3.304 0 40 JGAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 6548404 QVLHNWBZPKMQBK-DEOSSOPVSA-N 476.533 3.246 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(O)cc1 8443734 PPDLAARSRFQNIH-YJADQXIJSA-N 478.570 3.291 0 40 JGAB COc1cc(CN(C(=O)c2ccc(OC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8612550 NIRMBEDPDVPKTO-IBGZPJMESA-N 477.579 3.329 0 40 JGAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1 8661800 JMOGWLZSYYMNFF-UHFFFAOYSA-N 481.578 3.092 0 40 JGAB COC[C@@H](C)n1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc2c1=O 8768746 ZGJIBIGKEPWRCN-DYESRHJHSA-N 453.564 3.296 0 40 JGAB O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8880573 OANXRWCCWHQSFH-UHFFFAOYSA-N 456.524 3.319 0 40 JGAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)CCOc2cc(C)ccc2C)c(=O)[nH]c1=O 8881582 AYULXESPZFVFFE-UHFFFAOYSA-N 454.527 3.131 0 40 JGAB COc1cccc(-n2c(-c3ccc(OC)c(Cl)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9089157 ISHKHIOCRKZRIZ-UHFFFAOYSA-N 465.897 3.013 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9438637 ZWBASKLXQASJAC-DNVCBOLYSA-N 456.992 3.366 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)cc1 9461256 QZVXTDWIWOYLQP-UHFFFAOYSA-N 451.537 3.317 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCCNS(=O)(=O)c1ccc2ccccc2c1 9465375 IZPJNGCBCWUYPE-HXUWFJFHSA-N 454.548 3.197 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9596692 QVAOWJCMXSICOZ-UZLBHIALSA-N 488.997 3.474 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2CC)CC1 9645069 CDCHIDVSPBMPHN-CQSZACIVSA-N 451.614 3.377 0 40 JGAB O=C1CCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 9665743 NBVRHKWVZSZKJH-HXUWFJFHSA-N 476.624 3.295 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 9670727 HOTICOYACCAVCC-UHFFFAOYSA-N 493.603 3.458 0 40 JGAB Cc1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 9699946 QOCCJLIFYBEPBZ-UHFFFAOYSA-N 452.532 3.278 0 40 JGAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NCc1ccco1 9798451 ZQGKFPCNBVYIOD-OAHLLOKOSA-N 476.580 3.301 0 40 JGAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9951269 KJORNKADMZKBQQ-UHFFFAOYSA-N 479.610 3.203 0 40 JGAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(S[C@H](C)C(=O)Nc3cc(C)no3)s2)on1 10565899 BQWDSMZUECFGAO-AOOOYVTPSA-N 454.559 3.370 0 40 JGAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc(C)c1C 12556613 WOFFYVPOBQWIJO-GOSISDBHSA-N 480.656 3.440 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](CC(C)C)C(=O)NC[C@H]3CCCO3)n2)cc1 12706101 RMXSOYRVNFXNLN-PKTZIBPZSA-N 482.629 3.130 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CCN(Cc2ccccc2F)CC1 12756410 ZMDVCKDAMICWSQ-UHFFFAOYSA-N 466.479 3.059 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCCOc1cccc(Cl)c1 12850659 CXBSXJCAKBFAHG-UHFFFAOYSA-N 485.027 3.420 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(CN2CCCC2=O)c1 12932906 WWRORTZBIVJRAT-UHFFFAOYSA-N 453.520 3.133 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12974745 AAQAKRXHJKVGBF-UHFFFAOYSA-N 479.624 3.062 0 40 JGAB COc1ccc(NC(=O)c2sc(-c3ccsc3)nc2C)cc1S(=O)(=O)N1CCOCC1 12977176 VGEZZEAEAIZURW-UHFFFAOYSA-N 479.605 3.462 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3Oc3ccccc3)CC2)cc1 12999361 NNHWIFLQRGSKRE-UHFFFAOYSA-N 465.531 3.223 0 40 JGAB C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NCc1ccc2c(c1)OCO2 13100406 ASQDQRPFCPSCLW-CQSZACIVSA-N 479.455 3.294 0 40 JGAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13427610 ZJSHMPSSZRFZDS-UHFFFAOYSA-N 468.564 3.021 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)cc(OC)c1OC 13748980 FGLYXHOIELKDQD-UHFFFAOYSA-N 494.371 3.178 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234222 CPLMCQFEBHQNQE-WIOPSUGQSA-N 470.577 3.458 0 40 JGAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 20452818 XHHZYWZUXCDTSZ-KRWDZBQOSA-N 468.959 3.166 0 40 JGAB Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 21559464 HHRLUCDDWZZVLA-AFMDSPMNSA-N 468.550 3.271 0 40 JGAB COc1cccc(CNC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1 21942571 BEXPMEBJQWQPDH-UHFFFAOYSA-N 469.950 3.422 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 22246272 SWFHUUHFLVXBFU-HSZRJFAPSA-N 467.566 3.064 0 40 JGAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1ccc2c(c1)OCCCO2 22524020 LZXUWQZDGDHPDL-JOCHJYFZSA-N 499.593 3.180 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)CC2)c1C 22919553 OIOZPMJDUCGXBC-LJAQVGFWSA-N 499.615 3.437 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(C/C=C/c2ccccc2)CC1 23845314 NUPZIQQBMXXSIE-QPJJXVBHSA-N 459.999 3.252 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)C1 23882688 MCNHCDHHWXZUGG-OYRHEFFESA-N 459.594 3.288 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)c1 23882973 XHIMCRFEUZZNPS-UHFFFAOYSA-N 476.577 3.287 0 40 JGAB CN(Cc1ccccc1N1CCCC1)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 24190792 AXQIBKXTNKHQHF-UHFFFAOYSA-N 459.587 3.485 0 40 JGAB Cc1nn(C)c2sc(C(=O)N3CCN(Cc4nc5sc6c(c5c(=O)[nH]4)CCCC6)CC3)cc12 24528354 BDZPCLUNTZPWOF-UHFFFAOYSA-N 482.635 3.078 0 40 JGAB CCOC(=O)C1=C(CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)NC(=O)N[C@@H]1c1ccco1 27190521 XGQGMMKVSQYSMA-RLWLMLJZSA-N 488.500 3.071 0 40 JGAB CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O 32957497 GBMNGSACSMATKN-HSZRJFAPSA-N 466.929 3.497 0 40 JGAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1=O 36393160 NZNPQOWHGUULAV-FQEVSTJZSA-N 497.617 3.120 0 40 JGAB C[C@@H]1CN(C(=O)/C=C/C(=O)OC2CCCCC2)[C@H](C)CN1C(=O)/C=C/C(=O)OC1CCCCC1 38201663 NOUUNZHRQHXOTQ-AFYOVXRGSA-N 474.598 3.298 0 40 JGAB COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccc(OC)cc5OC)n4ccn3n2)cc1 38487375 OXBGFAPLPGCMBE-UHFFFAOYSA-N 486.532 3.319 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1N1CCCC1=O 44841884 FDESCJXVRDJFOM-UHFFFAOYSA-N 463.987 3.295 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945133 ZLSZDOXACIMQKP-QFIPXVFZSA-N 466.969 3.229 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCC(C)C)c(=O)c2sccc21 57426699 WEHDJGWQOYOAIT-UHFFFAOYSA-N 463.943 3.350 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccccc3F)c(=O)c3sccc31)CCO2 57426771 KPBUKYSBMXUWOX-UHFFFAOYSA-N 465.506 3.146 0 40 JGAB C[C@H]1CCN(C(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2S1 57574383 INJDFMRQCOSRKW-KRWDZBQOSA-N 461.609 3.037 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607060 KYVDOWVIRPHMCV-DEOSSOPVSA-N 488.592 3.467 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12 64590639 GKQUGCXOPYKMRY-UHFFFAOYSA-N 467.532 3.486 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1OC 67673755 WQHOZDYLFFSHNY-UHFFFAOYSA-N 473.457 3.148 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)C1 103289782 TWNFURXVNWBYJD-YZIHRLCOSA-N 468.667 3.076 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222698367 PIPSVRQIKUZONM-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 222845274 CXMIDHVWXHTJLS-ZDUSSCGKSA-N 463.006 3.105 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223165626 VCJXBSAAENUPDV-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223599043 MSQFHBJEDAYUJX-JOCHJYFZSA-N 489.638 3.183 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223737538 VDSJQSZAKLERKH-SFHVURJKSA-N 475.586 3.068 0 40 JGAB CCc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 224386526 KBVDAKXOJHSFIR-QHCPKHFHSA-N 458.624 3.419 0 40 JGAB Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1 224718303 KPKALGNJTBTHHG-LJQANCHMSA-N 497.617 3.006 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224789605 NJTNYDALFUORTA-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225082383 AHQCSKCOCXXTQU-MRXNPFEDSA-N 474.564 3.380 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 225430865 YQQKOQIOZCSXSD-IBGZPJMESA-N 477.602 3.152 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1 225516599 CHAKHNKCMPKAHP-GOSISDBHSA-N 454.552 3.104 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)ccc21 225730600 XGNQSQXVEWZXCY-OAHLLOKOSA-N 475.592 3.183 0 40 JGAB S=C(NCCN1CCOCC1)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1 225904854 NIMWTPHQHXASQQ-UHFFFAOYSA-N 495.697 3.038 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245230564 UOKRRCFUXFRXEA-HCUOBIAZSA-N 496.560 3.183 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1cccc(F)c1 257236540 HCPWTTYBTZFRMI-QFIPXVFZSA-N 465.569 3.176 0 40 JGAB CC1(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)CCN(S(C)(=O)=O)CC1 257250825 JODNXKWCPFULTJ-IBGZPJMESA-N 492.045 3.495 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260774459 XJZQNYBRAATVTC-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 408597810 YLDDBHYDCWNSKM-JXMROGBWSA-N 483.634 3.016 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2C)cc1 408622225 VCXICXRXBOLLIH-UHFFFAOYSA-N 478.574 3.328 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCCCCC1 408693263 LSVNEBPQVIJMDD-UHFFFAOYSA-N 475.586 3.361 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 409169161 PHRONIAACJFUTQ-UHFFFAOYSA-N 457.531 3.035 0 40 JGAB C[C@@]1(O)CCN(Cc2ccc(S(C)(=O)=O)cc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 514290091 ZCVHKHGAAZSBQI-KYPHJKQUSA-N 470.635 3.463 0 40 JGAB biogenic,in-vitro O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C1 604381201 FNSMDLAEMSCDLZ-GOSISDBHSA-N 479.474 3.136 0 40 JGAB biogenic,in-vitro C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccc(F)cc2)CC(=O)N1 643559424 WFPFWQRHWWDAJG-OAHLLOKOSA-N 461.921 3.029 0 40 JGAB CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12 2133043 PXNSDLLOUZIXME-JLTOFOAXSA-N 478.501 3.430 0 40 JGAB biogenic COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 8609787 HMQGOWAKJXHLIE-UHFFFAOYSA-N 454.552 3.406 0 40 JGAB CCC[C@@H](CNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1Cl 8719677 VDDVFJNQFXYARP-NSHDSACASA-N 486.787 3.094 0 40 JGAB CCOc1ccc(OCCNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 8735381 LSXCPCZDPDVNOW-UHFFFAOYSA-N 466.504 3.206 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)N[C@H](C)CCc1ccccc1 9034057 IUPJITUFANYTCI-SKDDIYDISA-N 452.507 3.001 0 40 JGAB biogenic Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9095659 ZRVASFNJMNDWFJ-OAQYLSRUSA-N 469.607 3.085 0 40 JGAB COc1ccc(Br)c(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 9125271 DMIZLWPWJPWXRD-AWEZNQCLSA-N 488.338 3.440 0 40 JGAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccccc2SCc2ccccc2)n(C)c1=O 9252783 JUFRPBJEQDQWFP-UHFFFAOYSA-N 469.954 3.018 0 40 JGAB COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9252944 OJNUURUAONCGAD-UHFFFAOYSA-N 480.542 3.251 0 40 JGAB O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 9284742 YAHOOLZCDFKEOB-UHFFFAOYSA-N 453.454 3.281 0 40 JGAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)NCc1ccc2c(c1)OCO2 9420508 KQDFJNRMNZIJFY-IBGZPJMESA-N 482.924 3.110 0 40 JGAB CCCOc1ccc(CN(C(=O)c2nc(SC)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9431749 HRPJFFPPKMXUPN-HNNXBMFYSA-N 470.016 3.470 0 40 JGAB O=C(CSc1nnnn1Cc1cccs1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9643292 WWCBDJYTTHGBPF-UHFFFAOYSA-N 466.474 3.113 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NCCC1=CCCCC1 9662137 HRVUXHOXJWUNQO-UHFFFAOYSA-N 478.611 3.423 0 40 JGAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3Cc2ccc(Cl)cc2)n(C)c1=O 9707494 GSAZOVIVSHZDSO-UHFFFAOYSA-N 469.332 3.165 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)ncnc32)c1 9851069 BGALFTDLPLKZDO-UHFFFAOYSA-N 479.544 3.264 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCCCC1 9874377 YNMYRPZVVAPOBM-UHFFFAOYSA-N 491.639 3.404 0 40 JGAB NC(=O)c1ccsc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881092 LFRRRYAAELQZPM-UHFFFAOYSA-N 474.587 3.284 0 40 JGAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 10218770 UBZMFLCJSYOJJR-UHFFFAOYSA-N 481.618 3.497 0 40 JGAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 10876052 MUVHEDZJMPPONM-UXHICEINSA-N 469.607 3.336 0 40 JGAB COc1cccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1 11826285 CNJNUGHGIZWFHJ-JOCHJYFZSA-N 488.606 3.477 0 40 JGAB C[C@@H](C(=O)N[C@H]1CCCc2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12549107 BEGLBLGOPZLKNI-CMRNKTRUSA-N 453.608 3.187 0 40 JGAB Cc1ccc2nc(SCC(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)[nH]c2c1 12627555 GRLIGIVFWMRUKS-UHFFFAOYSA-N 451.596 3.363 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1 12711502 SPJSLTBGYWYCPE-KRWDZBQOSA-N 471.608 3.497 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccccc2Br)cc1 12744004 DXIMSIXEMQUQIL-OAHLLOKOSA-N 494.411 3.381 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1 12752036 KHLZDZXRYGPLTD-UHFFFAOYSA-N 452.580 3.240 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)cc1OC 12780331 HCKUPBXDHTYUKK-UHFFFAOYSA-N 461.515 3.004 0 40 JGAB C[C@@H]1CN(CCNC(=O)[C@@H](C)SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)C[C@@H](C)O1 12807181 ADAHYFAXJWCJBE-BRWVUGGUSA-N 486.663 3.499 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)c1c[nH]c(C(=O)N2CCCC2)c1 13296442 MUBGREDACNIUFS-UHFFFAOYSA-N 450.499 3.494 0 40 JGAB CCOc1ccccc1N(CC(=O)N1CCC(C(=O)OC)CC1)S(=O)(=O)c1ccc(Cl)cc1 13632564 VVPQNGNXYWYLET-UHFFFAOYSA-N 494.997 3.346 0 40 JGAB O=C(CN1CCN(C(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1cccc(F)c1 14196727 GREXYXDXWPUJOJ-VWLOTQADSA-N 484.572 3.488 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)CC2)c1C 14252477 KYQFLLHXIWGKJW-JOCHJYFZSA-N 480.584 3.078 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)ccc1C 15310633 SLIOFNHAOQHYHC-HXUWFJFHSA-N 457.596 3.055 0 40 JGAB O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1 15987575 SBZWOJOASQLDCF-UHFFFAOYSA-N 473.320 3.483 0 40 JGAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)nc32)cc1 15987586 JJEJRDIVSZHGQW-DTQAZKPQSA-N 490.589 3.051 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 16013429 XUMGYZOJSRZCLJ-QUIZSENMSA-N 469.516 3.032 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NCCN1C(=O)CSC1=O 16045324 VKSPLBGCDFSIMY-UHFFFAOYSA-N 485.566 3.036 0 40 JGAB CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)cnc32)cc1 16843422 HDCLEKVVWXEFCD-UHFFFAOYSA-N 494.309 3.237 0 40 JGAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2Cl)cc1 16955078 QWWVVCGGUQTCDG-UHFFFAOYSA-N 455.927 3.189 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 18132407 LSUFQPAJRGQHGM-UHFFFAOYSA-N 452.580 3.474 0 40 JGAB O=C(CN1CCN(C(=O)COc2ccc(Br)cc2F)CC1)Nc1ccccc1Cl 19602798 GIRIEPNZXRXHGP-UHFFFAOYSA-N 484.753 3.403 0 40 JGAB COC(=O)/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)OC)o1)NC(=O)c1ccccc1 19860396 SNQQWEXFPDTXNN-YHARCJFQSA-N 474.469 3.167 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OC 20039013 PHTDBEUDKMPPPQ-MRXNPFEDSA-N 464.559 3.262 0 40 JGAB Cc1ccc(N2CCN(CN3C(=O)S/C(=C/c4ccc(OCCO)cc4)C3=O)CC2)cc1 20311096 KHRXGJLXVAUTIY-CJLVFECKSA-N 453.564 3.182 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSc1ccc(OC)c(OC)c1 20457684 ATBVAHDZDBQQHB-UHFFFAOYSA-N 466.581 3.228 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1cccc(Cl)c1 20801700 WUPUTTUCDVPHIZ-VQTJNVASSA-N 458.921 3.008 0 40 JGAB COc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 22429673 YTRVKGYPXIHKBT-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4cccc(Cl)c4)c(=O)n3c2c1 23126118 IHTFBKCZHCFCTI-UHFFFAOYSA-N 467.957 3.479 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)ccc1OC 23149446 HTXUNAUALBAAGG-UHFFFAOYSA-N 459.568 3.100 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)NCC(=O)Nc3ccc(Br)cc3C)c(C)n2n1 23498871 AIWFEDMRDXCSAU-UHFFFAOYSA-N 458.360 3.413 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)CC1 24838177 LJWQBEXZSRANJP-INIZCTEOSA-N 464.613 3.079 0 40 JGAB O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1 26113153 JONSOLSIOLIDEX-VWLOTQADSA-N 495.576 3.272 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(=O)c2cc(Br)ccc2o1 28290186 NUBYGXRAXDWVDO-OAHLLOKOSA-N 463.353 3.420 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)[C@@H](C)S(=O)(=O)Cc1cccc(Br)c1 32925260 HZHYBVQJLNZAPV-CQSZACIVSA-N 467.385 3.070 0 40 JGAB CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)cc1 35425812 YOWUIQUERGMTGL-IBGZPJMESA-N 450.524 3.058 0 40 JGAB biogenic,in-vitro COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1OC 57492234 PYBHCRYDMIEZIA-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102876435 GVAYUJORXKZPMY-NWFVXXGESA-N 495.601 3.414 0 40 JGAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)C(=O)NC(N)=O 103858835 VWTWYHLHACBMII-OJNRTJSBSA-N 459.458 3.191 0 40 JGAB COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc(O)c(CCC[Si](C)(C)C)c2=O)cc1 221877277 MGMIMAMZTQTYEB-UHFFFAOYSA-N 491.686 3.168 0 40 JGAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 222720201 YAZJPTWATKFSPF-UHFFFAOYSA-N 452.532 3.488 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222977797 SXBSDEHNOQHFBR-SFHVURJKSA-N 485.581 3.153 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccccc3)no2)cc1OC 222979211 HMPIYBLJARXZLL-RGEXLXHISA-N 474.473 3.434 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223126513 HRYDALREVXPYSD-GOSISDBHSA-N 494.057 3.335 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223812413 PTMCKVRMHMVEFD-JOCHJYFZSA-N 495.592 3.455 0 40 JGAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224357386 SKBMFDAZKMUYMG-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1 224575654 BGVYBRZYGVWGBQ-UHFFFAOYSA-N 480.030 3.035 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)CC1 224887107 ZXCIGWCUEOHFSW-UHFFFAOYSA-N 477.892 3.427 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225032469 LDHJVDQENXSABP-SFHVURJKSA-N 465.550 3.015 0 40 JGAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225690269 VWLGXIVQOXGFSD-KRWDZBQOSA-N 498.020 3.230 0 40 JGAB COc1cc(CCc2nc(N3CCN(CCOc4ccccc4)CC3)ncc2C(=O)O)ccc1C 257243106 IFMPOXGRXCEEFG-UHFFFAOYSA-N 476.577 3.478 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)CC[C@@H]2Oc2ccccc2)CC1 257288207 PTIJUEOYGVQCAG-NVQXNPDNSA-N 474.605 3.171 0 40 JGAB CC(C)[C@@H](N)C(=O)N1CCC2(CC1)CO[C@@]1(C)CC[C@H]3OC(C)(C)[C@H](O)CC[C@]3(C)O[C@@H]1C2 257302703 SDYOKMQJBKDBTG-BOUDZANMSA-N 466.663 3.014 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 260890747 QUYQHTLYXYAGOP-LJQANCHMSA-N 459.612 3.070 0 40 JGAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408607393 LWDNRDFSUIIOLT-UHFFFAOYSA-N 473.595 3.425 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(Cl)c2)cc1 408636108 LHDOPUWYMSDYJZ-UHFFFAOYSA-N 492.985 3.321 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408659361 JJYTZTNOAVCWNN-AYLDZQEPSA-N 490.556 3.209 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2CC)cc1 409157705 QFKZOTKGOMPOKJ-UHFFFAOYSA-N 481.578 3.444 0 40 JGAB COCOc1c(OC)cc(OC)c2c1O[C@H](CC[C@H](C)[C@H](OC)[C@H](C)[C@H](CO)OC)[C@@H](C)C2=O 504799684 YUAHLBULSCMHCH-LWIVKQRWSA-N 484.586 3.341 0 40 JGAB in-vitro CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnccn3)CCO2)C1=O 643555529 AHOSTQLJXLUIRT-AREMUKBSSA-N 466.582 3.122 0 40 JGAB Cc1nc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)no1 643584122 UFYAVDYWGKYEDP-UHFFFAOYSA-N 462.554 3.404 0 40 JGAB O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 622312 HUHVPBKTTFVAQF-IMIIHFCZSA-N 462.454 3.012 0 40 JGAB biogenic COc1cc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC 2621359 NIMDPWPHIORPPF-UHFFFAOYSA-N 463.537 3.151 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 3235383 ZTZNZUWDESHBST-UHFFFAOYSA-N 456.593 3.204 0 40 JGAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccncc1 3452133 LMCDZZIJTJUEBP-INIZCTEOSA-N 494.602 3.404 0 40 JGAB Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1C 8743787 HFNFGKQASVVPNU-XMMPIXPASA-N 471.605 3.031 0 40 JGAB Cc1ccc(NC(=O)c2ccc(OCc3cscn3)cc2)cc1S(=O)(=O)N1CCOCC1 8861583 AAEBGIJXOUHTEH-UHFFFAOYSA-N 473.576 3.304 0 40 JGAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@@H](C)O[C@H](C)C2)s1 8912433 GPCMVXITNQSGNA-VXGBXAGGSA-N 465.018 3.037 0 40 JGAB CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 8989886 MAMIGLHSSPNZDL-BGBDVBRQSA-N 498.535 3.127 0 40 JGAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1nccs1 9263452 IFODSTDQVHGAQH-LLVKDONJSA-N 450.977 3.457 0 40 JGAB CCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 9344621 QSOKTVPORHTWNV-CABCVRRESA-N 476.620 3.441 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Nc2ccccc2OC)c1 9493676 YACOPGMKYMKTEX-UHFFFAOYSA-N 462.572 3.206 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1 9640097 FPNFOYDLIOJJIL-UHFFFAOYSA-N 463.515 3.380 0 40 JGAB CCOc1ccccc1C(=O)N[C@H](C(=O)N1CCc2c(sc3ncnc(N)c23)C1)C(C)C 9781828 UXEAOGPTRQNEFB-IBGZPJMESA-N 453.568 3.012 0 40 JGAB CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(C)C)C2 9831974 PVZLSZVJARPVTO-UHFFFAOYSA-N 464.609 3.494 0 40 JGAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 9914559 DDOFEWCWUSVDOU-UHFFFAOYSA-N 451.470 3.051 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)s2)c1 9964369 SPHFFKNWRXNIFI-HNNXBMFYSA-N 494.620 3.191 0 40 JGAB Cc1ccccc1CN1C(=O)[C@]2(c3ccccc31)N(c1ccc(F)cc1)C(=O)CS2(=O)=O 10273655 WYTBLLGUQJETQE-XMMPIXPASA-N 450.491 3.295 0 40 JGAB Cc1cc(Cl)c(C)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)c1Cl 10678860 SYIMFIKYJOYNDR-UHFFFAOYSA-N 457.426 3.401 0 40 JGAB COC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497561 STBASNCJHGGJBO-GIRPNKPCSA-N 492.478 3.275 0 40 JGAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12555958 QVYFHAQVWPPURJ-UHFFFAOYSA-N 477.030 3.194 0 40 JGAB CCOc1cc2c(cc1NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)O[C@H](C)C2 12731342 MGKYIDSFHOAEQF-GFCCVEGCSA-N 480.348 3.200 0 40 JGAB CCOCCCn1c(SCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)nc2sc(C)c(C)c2c1=O 12776032 ZGGXQHCPDJWWEU-ZDUSSCGKSA-N 494.639 3.112 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cccc(Br)c3)CC2)cc1 12804642 KKZJZHBHWZAKSG-UHFFFAOYSA-N 467.385 3.106 0 40 JGAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1 12850271 SORFIWQKLGNHPB-HZPDHXFCSA-N 487.910 3.267 0 40 JGAB CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12878882 OYQHLKRUKNGPPU-UHFFFAOYSA-N 455.624 3.245 0 40 JGAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)C2=O 12903312 YZDFQEXOKZKNGZ-UHFFFAOYSA-N 492.642 3.101 0 40 JGAB COc1cccc(-c2nnn(-c3nc(CN4CCOCC4)nc4sc5c(c34)CC[C@@H](C)C5)n2)c1 13040604 QCKJVQPFFIPKSZ-OAHLLOKOSA-N 477.594 3.300 0 40 JGAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C 13149562 HCDUKKKFNGHMPR-CQSZACIVSA-N 458.312 3.431 0 40 JGAB CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1C(F)(F)F 13359386 LMWGOOXJFJCQDT-UHFFFAOYSA-N 471.439 3.085 0 40 JGAB Cc1coc2cc3oc(=O)c(CCC(=O)NCc4ccc(S(N)(=O)=O)cc4)c(C)c3cc12 13723802 OZKWNKQEKREXFN-UHFFFAOYSA-N 454.504 3.052 0 40 JGAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16010321 CBYCIUNVXOVRSS-CMCWBKRRSA-N 480.362 3.443 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)c2)cs1 16680209 RXYHKMGAWSBQRS-DEOSSOPVSA-N 478.530 3.295 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c([nH]c3ccccc32)c1=O 16890727 BWPSVRGVIKDRCR-UHFFFAOYSA-N 450.520 3.458 0 40 JGAB COCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 19621549 ZMGTUGRENIGTRR-UHFFFAOYSA-N 494.935 3.374 0 40 JGAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C 20083605 YQEUZPMXYCPVRB-QFIPXVFZSA-N 489.580 3.027 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20104550 OGZAHZZFNCVJKF-HXUWFJFHSA-N 458.580 3.476 0 40 JGAB Cc1cc(C(=O)COC(=O)CSc2nc3ccccc3o2)c(C)n1[C@H]1CCS(=O)(=O)C1 21373964 MFIVQGLGAYPWAQ-HNNXBMFYSA-N 462.549 3.124 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2CC)cc1OCC 22310303 HGSKCHNXMRVQBL-UHFFFAOYSA-N 478.596 3.232 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 22532907 DVDBXKRJLBXZDX-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)CC1 22905359 YIFMTCYRHHRIET-UHFFFAOYSA-N 456.395 3.417 0 40 JGAB C[C@H](OC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)C(=O)N(Cc1ccccc1)Cc1ccccc1 24923770 QOFMLPAYTOCUHG-NBGIEHNGSA-N 484.556 3.267 0 40 JGAB O=C(Cc1csc(-c2ccccn2)n1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25609072 YOENVMROCZJFPR-UHFFFAOYSA-N 452.565 3.204 0 40 JGAB COc1ccc(N(CC(=O)N2CCO[C@H](C)C2)S(=O)(=O)c2ccccc2C(F)(F)F)cc1 25812423 IZQBEGFNPYODAZ-OAHLLOKOSA-N 472.485 3.157 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1C 30923422 PJIPNKUBDACBIO-OAQYLSRUSA-N 460.987 3.217 0 40 JGAB Cc1cc(C)cc(OCC(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)c1 35429454 BKNUFGWOAJQRJP-UHFFFAOYSA-N 457.537 3.374 0 40 JGAB COc1cccc(NC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)c1 49543120 BPQAKDQFQMUWPL-UHFFFAOYSA-N 480.517 3.241 0 40 JGAB biogenic COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)ccc3OC)c2=O)cc1 57426600 JHZPJSPXEJRTBD-UHFFFAOYSA-N 465.531 3.237 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986271 SSHUOPFFVJPSND-QFIPXVFZSA-N 482.514 3.077 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c1 67219283 FWGJCMHBMAPOQM-UHFFFAOYSA-N 472.436 3.193 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccccc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 100204915 PXHFZQJWXPSKCD-NPWIQSMTSA-N 450.878 3.440 0 40 JGAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n12 100870383 XMKMMFIVTQVXCG-FZKLWADGSA-N 475.353 3.166 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3ccccc3N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)CC2=O)c1 102102576 VRQCBCQROLIZFZ-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)N[C@H](C)CCc3ccccc3)[C@H]4C2=O)cc1 208192740 AXVILVMEOGQDNB-YDUSIZGLSA-N 459.546 3.069 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223035280 ZTKNJKQNFFLFFE-IBGZPJMESA-N 489.638 3.102 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c1 223073054 RMMDVSQJCUDWHF-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(CN4CCCC4)c3)C2)cc1 224616808 KPZZGGZYEHCIEF-JOCHJYFZSA-N 471.623 3.008 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1 225246169 PDNAHEMNERRQGX-OAQYLSRUSA-N 482.558 3.155 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1-n1cnnc1 225524579 JMWKUOOVBJLGGC-BJKOFHAPSA-N 486.605 3.404 0 40 JGAB Cc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)c1 257327721 XCKFZUCHEHQPSH-AREMUKBSSA-N 485.650 3.009 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc21 604418551 QYEIROHOYHOJJB-XMMPIXPASA-N 481.512 3.021 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 640225 DVDLEJVDDRBDOR-UHFFFAOYSA-N 454.570 3.069 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl 3269134 CEMRAAYQIWMRKA-UHFFFAOYSA-N 491.875 3.334 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1 3448633 VAHHOPAFCUOIGD-UHFFFAOYSA-N 463.364 3.056 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 3553209 MPPJVSVOHSNICB-UHFFFAOYSA-N 475.491 3.279 0 40 JGAB CCOC(=O)N[C@](Nc1sc2c(c1C(=O)OC)CCCC2)(C(=O)OCC)C(F)(F)F 3669996 VPVVNMFEISWAQF-QGZVFWFLSA-N 452.451 3.393 0 40 JGAB biogenic COc1ccc(CCNC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1OC 6300365 RURVPQWBROVYMO-UHFFFAOYSA-N 469.607 3.074 0 40 JGAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C 6444208 QRSFNNYHFKJSCC-UHFFFAOYSA-N 480.634 3.436 0 40 JGAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 6552356 OTOUFHGFBMJCEJ-RDGATRHJSA-N 497.592 3.216 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](C)n3nc(C)c(Br)c3C)CC2)cc1C 8397203 ZZDIHAJAFUUGKP-MRXNPFEDSA-N 497.459 3.363 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3C)[nH]c2=O)cc1Cl 8592613 DJKZZLMRQSBHQP-UHFFFAOYSA-N 497.957 3.443 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)cc1 8982454 OTWSLJIIVADHBN-VWLOTQADSA-N 498.587 3.292 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 9011137 YVQQGOFYCHZCQU-UHFFFAOYSA-N 492.557 3.202 0 40 JGAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 9092733 SWCJVWUINHMDBN-DEOSSOPVSA-N 451.479 3.050 0 40 JGAB CCOC(=O)C1=C(NC(=O)CSc2nnc(-c3cc(C)on3)o2)S[C@@H]2CCCC[C@@H]12 9289660 KBPWDPPNPNNXFR-DGCLKSJQSA-N 450.542 3.322 0 40 JGAB COc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCCC1 9366366 GVQAVXZYQKKHSX-UHFFFAOYSA-N 482.606 3.271 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(CC)cc3)cs2)CC1 9412360 QSVUUULPPPRZRA-UHFFFAOYSA-N 476.624 3.345 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2CC(C)C)c1 9582933 PHHFDQMSTQIMTP-UHFFFAOYSA-N 459.597 3.288 0 40 JGAB COc1ccccc1CNC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 9587749 CEPXODMICOGGFN-MHZLTWQESA-N 455.514 3.491 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccc(-c2nn[nH]n2)c1 9596294 WSQIQFJGXCKTHU-UHFFFAOYSA-N 492.517 3.081 0 40 JGAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCc2ccccc21 9612589 JAWBGHXFOLSPDI-IBGZPJMESA-N 484.496 3.111 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1cccc(F)c1 9632696 LBQUKXIRVHPCJR-UHFFFAOYSA-N 468.506 3.368 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@@H](c1ccc(F)cc1)c1cccs1 9640962 GDIALBNFDUILFL-DHLKQENFSA-N 495.576 3.219 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3c(C)cc(Cl)cc3C)CC2)cc1 9675959 WXVIKSMKSFMKTF-UHFFFAOYSA-N 466.987 3.314 0 40 JGAB O=C(Cc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9729158 CUSFEQNNCQQPJY-UHFFFAOYSA-N 461.559 3.018 0 40 JGAB COc1ccc([C@H](NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2ccccc2)cc1 9798904 LWJSLOITQJFKOD-SQHAQQRYSA-N 455.514 3.294 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9865640 QDQOHKKBHCAXEU-LJQANCHMSA-N 479.583 3.345 0 40 JGAB O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2ccc(F)cc2)CC1 9892506 KWTHVMHDBSZZJP-UHFFFAOYSA-N 458.965 3.257 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1OC 10008684 FBIKCQKCMQOUKI-UHFFFAOYSA-N 474.623 3.037 0 40 JGAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(OC)c(OC)c3)nnc12 10052063 HLPUAYULJYGVPW-UHFFFAOYSA-N 481.578 3.270 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCc2sccc2[C@H]1c1cccs1 10218044 XGVJJKNOVKARAB-QHCPKHFHSA-N 463.584 3.356 0 40 JGAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10277938 YEDQTHKXJRMTBM-UHFFFAOYSA-N 494.548 3.495 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11071106 ZYFLDPISPFNSDN-CABCVRRESA-N 473.371 3.472 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)SCC3)cc1OC 12140686 OAAPCOVRQJYZFN-UHFFFAOYSA-N 469.588 3.306 0 40 JGAB C[C@H]1CN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)C[C@@H](C)O1 12520905 UCNBXBLBSWUQLJ-OKILXGFUSA-N 453.358 3.499 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2[nH]c(CSc3ncnc4sc5c(c34)CCC5)cc(=O)c12 12689622 KLIJYBWHGBCGND-ZDUSSCGKSA-N 487.632 3.178 0 40 JGAB COc1cc(CN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)ccc1OC(F)F 12855893 AGFINDDVRSBOKR-ZDUSSCGKSA-N 454.495 3.279 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2sc3c(c12)CCCC3 12986571 VYRHXHTULFBYMB-UHFFFAOYSA-N 498.674 3.249 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(NC(C)=O)cc3)C2=O)cc1 13131714 AWLCWSICRZKIKQ-UHFFFAOYSA-N 487.512 3.341 0 40 JGAB Cc1oc2cc3oc(=O)c(CCC(=O)NCc4ccc(S(N)(=O)=O)cc4)c(C)c3cc2c1C 13624843 NMBSZHUICJNMNJ-UHFFFAOYSA-N 468.531 3.361 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2cccc(Br)c2)cc1 13672397 SQLQPCXBGSMRRP-UHFFFAOYSA-N 468.417 3.021 0 40 JGAB CN1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(Cl)cc4)sc3c2)CC1 13727290 HWWBZLFCJVHTAB-UHFFFAOYSA-N 450.973 3.138 0 40 JGAB CCOC(=O)C1=NO[C@@H](Cc2c(Br)c(OC)c3c(c2Br)OCO3)C1 15085727 AWKJXNZNYFZJBO-ZETCQYMHSA-N 465.094 3.199 0 40 JGAB Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)Nc4ccccc4Cl)n3C)c(=O)n2c1 15859183 TTXYGGCSTKXDFC-UHFFFAOYSA-N 468.970 3.415 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19502025 QPSDGQWNXJKTCR-FAWUNYRSSA-N 494.544 3.068 0 40 JGAB COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCC3)CC2)c1OC 19567487 IDPCEAGXLYFHFT-XMMPIXPASA-N 462.598 3.388 0 40 JGAB Cc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1C 19949411 MUHWLIMMHKSAQW-MFKUBSTISA-N 465.531 3.347 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3cc(S(C)(=O)=O)ccc3C)c2C)cc1 21331888 GNZXSCOCQRJIAI-UHFFFAOYSA-N 455.536 3.305 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1 21757278 VKOWWVOQNBXOCZ-UHFFFAOYSA-N 460.943 3.443 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(C(=O)Nc2ccccc2)CC1 23160319 VHTWQDZEQWVUOQ-QHCPKHFHSA-N 454.546 3.259 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCn1nc(C)cc1C 23246739 OOIYODIFRCESOD-QGZVFWFLSA-N 493.482 3.413 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2cccs2)C(C)C)CC1 26803554 AALTWEQJXDGEBR-HXUWFJFHSA-N 464.609 3.449 0 40 JGAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCN(C(=O)C2CCCC2)CC1 30649770 KZAIZALHHVNYBV-UHFFFAOYSA-N 455.580 3.352 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3CCc4ccccc43)CC2)cc1 30862204 OHCOZXDAYNYMRU-UHFFFAOYSA-N 455.624 3.106 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)c1 32905951 QFKUXOQEJFBDRO-UHFFFAOYSA-N 465.453 3.331 0 40 JGAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C 32910738 DZFOQEVMTYBLOT-KUHUBIRLSA-N 468.959 3.222 0 40 JGAB CCC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)cc1 36245365 CASCRAXSTGPUKO-UHFFFAOYSA-N 464.971 3.478 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1S(=O)(=O)N1CCCCCC1 39995717 MKJHXNGGLOOTBW-OAHLLOKOSA-N 473.551 3.232 0 40 JGAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccncc4)ccc32)c1-c1ccc(Cl)cc1 40397853 OYVOAYFIFVKBTI-UHFFFAOYSA-N 460.881 3.290 0 40 JGAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3OC)cc2)CC1 57313558 DEZANUHTXAGRII-UHFFFAOYSA-N 470.595 3.279 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57415022 CJUQSNORVXMFRB-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB C[C@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(Cl)cc1Cl 59417251 BRCKLADQMXKQPL-CQSZACIVSA-N 482.389 3.305 0 40 JGAB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C1)C2=O 71853328 QXRZZSIEAGPXGT-JQOCKAFUSA-N 469.517 3.082 0 40 JGAB Cc1ccc(C(=O)N2CCC(NC(=O)COc3ccc(I)cc3)CC2)cc1 89629607 WHKWORABDNDXJB-UHFFFAOYSA-N 478.330 3.399 0 40 JGAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCNC(=O)OC(C)(C)C)C2=O)cc1OC 96891767 XUFVIPVZJURYIF-NBVRZTHBSA-N 493.582 3.161 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)c3CO2)cc1 97943614 AMOQELXPHLYTAC-OAQYLSRUSA-N 465.941 3.110 0 40 JGAB O[C@H](C/N=c1\sc2ccccc2n1C[C@@H](O)COc1ccccc1)COc1ccccc1 100490216 OAHORWXWNJJTCJ-WOBINFATSA-N 450.560 3.483 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)C1=O 104233174 XANIGMAUFWBDJC-QPPBQGQZSA-N 452.580 3.032 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222435543 TZWQVZSVYJLPIK-SFHVURJKSA-N 480.030 3.358 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222639068 WLLCRQBGFBHIQC-IBGZPJMESA-N 459.612 3.093 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222936921 ZSDYZWHEJAHSMD-IBGZPJMESA-N 485.528 3.025 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 223464856 XEVFULREEYCIKR-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC 223663662 CNPFFCSWYRIXGI-UHFFFAOYSA-N 482.971 3.282 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223873362 ZKUIPRRMEZPERY-GOSISDBHSA-N 495.592 3.455 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 224510387 BYYYYCJLXZNINY-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224716338 PHAQPEWNSIVBPW-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)COc1ccccc1OC 225061257 DGTFZBWNODCEAU-GOSISDBHSA-N 476.595 3.005 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225579184 FQCPBQSPRILQHX-VWLOTQADSA-N 493.629 3.147 0 40 JGAB COCCCNC(=S)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225900621 ZPKXACUWKGZRRL-UHFFFAOYSA-N 469.659 3.116 0 40 JGAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)Cn3c(=O)n(C)c4ccccc43)C2)o1 257210365 BUHRRISARIMZLC-LJQANCHMSA-N 460.534 3.334 0 40 JGAB Cc1ccc2ncccc2c1NC(=O)CC1CCN(Cc2ccnc(N3CCOCC3)n2)CC1 257223758 DYRQBNJHOHOWJG-UHFFFAOYSA-N 460.582 3.411 0 40 JGAB Cc1nc2ccc(NC(=O)CN3CCN(Cc4ccccc4)C[C@H](Cc4cnccn4)C3)cc2[nH]1 257262729 LMPBPBMQILDHCO-QFIPXVFZSA-N 469.593 3.277 0 40 JGAB NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccnc(N3CCOCC3)c2)C1 257299810 RRRCGLIGGHXRQZ-NDEPHWFRSA-N 470.573 3.146 0 40 JGAB Cc1nc2ccc(NC(=O)CN3CCC[C@H]3c3ccnc4c(C(=O)NC5CCCC5)cnn34)cc2[nH]1 257332661 XYELJVJRRPDCBU-QFIPXVFZSA-N 486.580 3.362 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408659863 SXXUSWPOVRVVQH-HNNXBMFYSA-N 478.332 3.231 0 40 JGAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2cccc(F)c2C)n1C 409070958 NTLTYDDDTPTVEL-UHFFFAOYSA-N 471.558 3.305 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409162900 JIUUVCWUNNFOGV-KRWDZBQOSA-N 467.595 3.135 0 40 JGAB COc1cc([C@H](CC(=O)NCC2(N(C)C)CCCCC2)c2oc(C)cc(=O)c2O)ccc1O 604406237 ZMLIVKWAQIQECC-SFHVURJKSA-N 458.555 3.271 0 40 JGAB biogenic COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(F)cc2)cc1 1320888 BTJGELYWZJODBR-UHFFFAOYSA-N 480.477 3.495 0 40 JGAB COc1ccc(NC(=O)CN(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1 1407826 AZIPWRUNWZLRAQ-UHFFFAOYSA-N 451.552 3.257 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(Br)s1 3390457 BKRIPKGBXSYZRJ-UHFFFAOYSA-N 480.789 3.447 0 40 JGAB O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)c3cccs3)C[C@@H]12 4222696 IUSFUKNRAXOWQC-SFHVURJKSA-N 461.499 3.063 0 40 JGAB biogenic,in-vitro CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 6821065 MJNRAKBEBIOXJI-CQSZACIVSA-N 483.516 3.327 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)c(OC)c1 8752426 UTIQZKSLVLIBQL-UHFFFAOYSA-N 471.535 3.448 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)OC(=O)c1n[nH]c2ccccc12 8826124 GLZMDFJWGQLZQX-INIZCTEOSA-N 482.537 3.381 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)COc2ccc(Cl)cc2)c2cccnc2)cc1 9006552 UFUHEPWJUZXKGP-OAQYLSRUSA-N 460.939 3.454 0 40 JGAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 9315428 GYUZEWBBLCRHSL-RUZDIDTESA-N 465.506 3.092 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(COc3ccc(C(C)C)cc3)n1N)OCO2 9462089 CRMCOCWLCWJAGU-UHFFFAOYSA-N 483.550 3.356 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cn3cc(Cl)ccc3n2)c1 9464276 ORWNEGTXGNAGJI-UHFFFAOYSA-N 462.959 3.195 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)C2)cc1 9516000 HWIHNKYJMAOQIE-DENIHFKCSA-N 486.590 3.231 0 40 JGAB CCN(CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 9529914 OCVWQWGXGZLVMR-RTWAWAEBSA-N 472.636 3.013 0 40 JGAB COc1ccc(Br)c(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 9561848 CRMQLPCHTVZRBV-UHFFFAOYSA-N 465.344 3.409 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)cc1 9573713 HISKUDUXIJISLF-UHFFFAOYSA-N 454.527 3.434 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCn3nnc4ccccc4c3=O)[C@@H]2c2cccs2)cc1 9588344 QNRAOXBDVNSOSU-PGRDOPGGSA-N 460.515 3.457 0 40 JGAB C[C@H]1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)C[C@H](C)O1 9662685 BSNUIWIBFZIZKU-IRXDYDNUSA-N 466.563 3.450 0 40 JGAB Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(F)cc1 9698959 RRZYCBBPAASDMH-UHFFFAOYSA-N 478.347 3.378 0 40 JGAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CCCCCC2)cc(OC)c1 9707440 UTNZSEDZRAZQNQ-UHFFFAOYSA-N 471.579 3.430 0 40 JGAB CN(c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccc2ccccc2c1 10030594 RNDQMOHJOJWXHQ-QFIPXVFZSA-N 454.548 3.339 0 40 JGAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 10314224 XBANYNPRPLBHAE-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB NC(=O)c1cc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)cc(C(N)=O)c1 12424613 LVNSMDRVQXXRFP-UHFFFAOYSA-N 463.544 3.287 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)C12CC3CC(CC(C3)C1)C2 12608155 LCZROZATZUSFJZ-UHFFFAOYSA-N 473.639 3.463 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2C)NC(=O)N[C@H]1c1ccc(C)o1 12741058 HJPCKGJBIDPNPD-FQEVSTJZSA-N 467.551 3.271 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1 12794659 RQBBUYMRJGCSCB-UHFFFAOYSA-N 461.478 3.425 0 40 JGAB Cc1nn(CC(=O)Nc2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 12795200 XGRNSPBLXXAOJN-UHFFFAOYSA-N 469.405 3.322 0 40 JGAB O=C(COc1ccc(Br)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 12799117 SFUGZANVCURVTA-KRWDZBQOSA-N 472.339 3.272 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 12866152 KDCMRVYRZVIILL-UHFFFAOYSA-N 453.493 3.164 0 40 JGAB COc1cccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N2CCCC2)c1 12931012 ZIFVRPYWCGDVHO-DEOSSOPVSA-N 489.613 3.188 0 40 JGAB Cc1cc(OCCCC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1Cl 13005457 ZFOJAMIVPYQCPO-UHFFFAOYSA-N 466.987 3.145 0 40 JGAB COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 13141153 VNYJVWCEPXLZPG-NYYWCZLTSA-N 485.587 3.492 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C3CCCC3)cc2)C1 13163821 PAPDBYKAQSERNH-HOTGVXAUSA-N 478.644 3.186 0 40 JGAB CC[C@H](C(=O)NC(C)(C)CC)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503044 VNEJDUPBFKKSJF-HXUWFJFHSA-N 495.667 3.147 0 40 JGAB COc1cc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 13505093 VQONFOKMVDWSDK-XMMPIXPASA-N 490.564 3.252 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=S)Nc4ccccc4)ccc3N3CCC[C@@H]32)C1=O 13591311 DVWLLHZNAHOPNX-LJQANCHMSA-N 463.563 3.057 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715800 VVKDGUXLTKVCHD-FQEVSTJZSA-N 485.603 3.040 0 40 JGAB COc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 14197363 MDBXVZUYQBWTIO-UHFFFAOYSA-N 497.539 3.157 0 40 JGAB CN1CCN(c2ccc(NC(=O)Cn3c(COc4ccccc4)nc4ccccc43)cn2)CC1 14521673 SOPFJGFQQPFLES-UHFFFAOYSA-N 456.550 3.401 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(Br)cc1 16682436 BRMUWNFFKBRGIG-VOMPUTFMSA-N 499.386 3.266 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 18472099 ZXTQYJZBVABHOQ-CYFREDJKSA-N 485.556 3.359 0 40 JGAB CCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3ccccc3Cl)oc1C)c(=O)n2C 19625614 PAFWBTOPONRNRY-UHFFFAOYSA-N 468.897 3.245 0 40 JGAB COc1ccc(OC)c([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308366 QBSDZCRRBHSYAQ-XMMPIXPASA-N 494.544 3.086 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccccc1C(=O)c1cccs1 21480355 FPVJZTOXZXZRNK-SFHVURJKSA-N 483.567 3.356 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 22247059 OSMYLHCHINYKRI-HSZRJFAPSA-N 485.556 3.203 0 40 JGAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(SCC(N)=O)s1 22533914 WYODCWOWJBCWQS-UHFFFAOYSA-N 484.606 3.345 0 40 JGAB CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1 22909031 IFQUESBEQXFYCT-UHFFFAOYSA-N 470.639 3.309 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 23967677 YSHXAEWYMUDRFW-UHFFFAOYSA-N 471.604 3.478 0 40 JGAB CN1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c2nc3ccccc3nc21 25091325 ILSYFCRBENSANF-UHFFFAOYSA-N 451.477 3.243 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1 28208244 NIVJOFGROQZIBK-UHFFFAOYSA-N 483.993 3.237 0 40 JGAB CCOC(=O)Cc1nnc(S[C@H](C)C(=O)N2CCCc3ccccc32)n1Cc1ccco1 28234495 RQRZAZHFJNOVFA-MRXNPFEDSA-N 454.552 3.485 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2-n2ccnc2C)CC1 30849450 JZHLBGSMUUXFGH-UHFFFAOYSA-N 466.607 3.347 0 40 JGAB COc1cc(Cn2c(=O)nc(-c3cccs3)c3nc(N4CCOCC4)sc32)cc(OC)c1 32615598 CNDAUXIFCFKWGV-UHFFFAOYSA-N 470.576 3.484 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3ccc(C)cc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32639977 DVYSBBLJXAUJTP-AZUAARDMSA-N 489.619 3.034 0 40 JGAB CC(C)(C)c1ccc(OCCC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 32788083 ZICDSELXWBHCTL-QHCPKHFHSA-N 452.551 3.406 0 40 JGAB CC(=O)c1ccc(O[C@@H](C)C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 32808575 GYLYWXCMPWYFEN-SFHVURJKSA-N 456.564 3.420 0 40 JGAB CCOC(=O)c1sc2nc(CN(C)C)n(C[C@@H](O)COc3c(C)cccc3C)c(=O)c2c1C 32809824 WQYTVERFZOJTDN-QGZVFWFLSA-N 473.595 3.061 0 40 JGAB O=C(OCc1nccn1C(F)F)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 32853956 XJYZMIJAFBLTCR-UHFFFAOYSA-N 494.495 3.285 0 40 JGAB CC(C)c1ccc(N(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)S(=O)(=O)c2ccccc2)cc1 32986132 IGPIRFCMRGSESJ-XMMPIXPASA-N 493.585 3.285 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccc(OC)cc2)n1CC 33615911 NSVJKPYFQZHDSD-HXUWFJFHSA-N 483.594 3.063 0 40 JGAB O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)NC[C@@H]1CCN(c2ccccc2)C1 48365569 GCVYOHRNBAVFHT-CUNXSJBXSA-N 482.584 3.143 0 40 JGAB CCOc1cccc2cc([C@H](C)NC(=O)CS(=O)(=O)N3CCN(c4cccc(C)c4)CC3)oc12 62620767 PZMOUSBWAAOBQN-IBGZPJMESA-N 485.606 3.469 0 40 JGAB COc1cc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc(OC)c1 67225745 VGLPEWNWXOTYIV-UHFFFAOYSA-N 465.535 3.145 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)CC1 100775730 WXIMULDBFITBTF-OMZCGLGVSA-N 483.650 3.464 0 40 JGAB CCOc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(F)cc3)CC2)cc1 101467019 WNZGOJDTFXULDU-HDICACEKSA-N 491.585 3.064 0 40 JGAB CC(C)NC(=O)NCc1ccc(C(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)cc1 105721728 IPGCRMFVLIWUQA-DEOSSOPVSA-N 451.615 3.003 0 40 JGAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 108838317 PYBLDRKVWUTMQT-IWLVTHKOSA-N 452.551 3.263 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222555181 DABGTESCFXHHLL-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222755963 DVYVBAIJOPMIHG-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222864867 PIQWLKUQINIRHW-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222924902 GSHHDIARBIPTQN-INIZCTEOSA-N 455.942 3.270 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 223111915 DZFWQRFLXOYGTQ-SFHVURJKSA-N 476.580 3.406 0 40 JGAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 223231260 HGFSWFRCVSPNQD-UHFFFAOYSA-N 457.596 3.458 0 40 JGAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1 223733258 RMTVSLOVWLHRFT-VXKWHMMOSA-N 464.547 3.496 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224240858 GYMIEACELSKFKS-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224858192 CVQYYBKSRWFNQC-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 225274486 OHENYVFLTWQCJX-TZMCWYRMSA-N 492.903 3.470 0 40 JGAB C[C@@H](C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225292478 JJGLHXJGIKLFIZ-HNNXBMFYSA-N 465.522 3.384 0 40 JGAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541711 WFJDZNCZOAPFEL-HNNXBMFYSA-N 478.933 3.246 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225716825 LSVNUISOVBFOKS-HSZRJFAPSA-N 473.639 3.419 0 40 JGAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)ccc21 225865611 LBJRFUIMHCSPFS-UHFFFAOYSA-N 475.567 3.322 0 40 JGAB COc1ccc([C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)[C@@H]3CCNC[C@H]23)cc1 257202915 ANWTYILRFCKHGK-CQOQZXRMSA-N 485.028 3.201 0 40 JGAB CC(=O)N[C@@]12CCN(CC(=O)Nc3cccc4c3CCCC4)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257237002 HEULFHSULFWBKB-MOZWKJSSSA-N 488.632 3.304 0 40 JGAB COc1cccc(O[C@H]2CCN(C(=O)c3cc(COc4ccc(F)cc4)on3)CC[C@@H]2O)c1 257268110 MKGSRHXNQIYGQX-GOTSBHOMSA-N 456.470 3.446 0 40 JGAB Cc1ocnc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257298502 RLZKAKHEGZMIEL-DEOSSOPVSA-N 474.989 3.102 0 40 JGAB COC(=O)CNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC(C)C)c2)CCOCC1 257340420 ZFZNMZDHDHCYSF-UHFFFAOYSA-N 452.551 3.120 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260754834 RDMQCKMQBXOSQQ-LJQANCHMSA-N 477.602 3.150 0 40 JGAB CCc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260893023 GBBAIDKPBDEKLP-FQEVSTJZSA-N 466.559 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)cc1 260905723 RXIVOUDDUOHDMH-FQEVSTJZSA-N 468.531 3.090 0 40 JGAB NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2F)c1 584906642 ARDDMRWKMRYWIO-OAQYLSRUSA-N 453.495 3.073 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OCCn1cc(C)cn1 585272102 LIMSKEKDCYJWSQ-MHZLTWQESA-N 481.593 3.230 0 40 JGAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2Cc1ccccn1 643567663 ORIKFYBOPXCJCV-IZZNHLLZSA-N 486.620 3.487 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)OCC(=O)c1ccccc1 837199 GLJWNZVXXOFYDD-HDLCADABSA-N 451.478 3.305 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 926870 VBWPGVKMDBFXCH-UHFFFAOYSA-N 452.559 3.029 0 40 JGAB O=C(Cc1ccccc1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)C1 1352119 NKNUHJRDFCTELD-GOSISDBHSA-N 462.941 3.165 0 40 JGAB Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21 2698912 NEDAXSPUMKRDIR-UHFFFAOYSA-N 485.540 3.345 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)sc2c1 3213848 IHWVOPCAJIJUSC-UHFFFAOYSA-N 456.530 3.175 0 40 JGAB Cc1cc2nnc(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2c2ccccc12 3449954 JXCPUEWNNGLOSO-UHFFFAOYSA-N 459.453 3.455 0 40 JGAB Cc1ccc(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C 3528542 PKRHXUZPFDVFKH-UHFFFAOYSA-N 484.556 3.396 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4373115 CSQWSUFDBYXQPI-OFVILXPXSA-N 473.533 3.090 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2 5639980 MCHADYPYCJQLMV-AWEZNQCLSA-N 453.413 3.414 0 40 JGAB in-vitro Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281212 PMDJZYYLCWLAMP-QHCPKHFHSA-N 489.536 3.058 0 40 JGAB O=C([C@@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)N1CCOCC1 8396792 UCLYIQMAQYEQLM-ALKDMIANSA-N 492.575 3.349 0 40 JGAB CCCOc1ccc(C(=O)OCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1OCC 9218358 QLHPUMBAVZLLRA-UHFFFAOYSA-N 469.538 3.407 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)s1 9223116 GQWDKBBJGKCQOP-RUZDIDTESA-N 499.589 3.222 0 40 JGAB O=C(Cc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9223275 AYIZHDPPDFSXRY-UHFFFAOYSA-N 483.634 3.368 0 40 JGAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1 9224784 KYUJZFNLYLZMEN-GOSISDBHSA-N 484.603 3.175 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3)cc2)C1 9390478 XDZHUNLKJYDJMW-GJZGRUSLSA-N 466.506 3.427 0 40 JGAB CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2c1=O 9539481 OTHKJNAOUWUPEX-UHFFFAOYSA-N 454.552 3.233 0 40 JGAB COc1ccccc1CCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 9609803 MERKVAUICKBZJT-OAQYLSRUSA-N 480.590 3.090 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1F)c(=O)n2Cc1ccccc1 9631946 FCYUXNLXJKOMOY-UHFFFAOYSA-N 483.931 3.495 0 40 JGAB CCn1c(COC(=O)c2c(C)nn(-c3ccccc3)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9633814 PHJDEIWACCSGAV-UHFFFAOYSA-N 481.578 3.466 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(Br)c1 9665912 NRUQZVJLFIIKBU-UHFFFAOYSA-N 456.296 3.209 0 40 JGAB COc1ccc(OC)c(-c2csc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)n2)c1 9729483 KGKVVKKKZKWEQM-UHFFFAOYSA-N 480.546 3.323 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2cc(C)ccc2C)c(C)c1 9806493 WQBRILJCARUOSZ-HXUWFJFHSA-N 457.596 3.137 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 9955289 ZHWHDTFVPHENFT-UHFFFAOYSA-N 497.639 3.007 0 40 JGAB Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 10105083 OLJDXQWJSPZDGL-UHFFFAOYSA-N 494.349 3.084 0 40 JGAB Cc1ccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1Br 11072291 VIWGXVMMKAKJME-HNNXBMFYSA-N 473.371 3.392 0 40 JGAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1csc(COc2ccc(Cl)cc2)n1 11530135 WGYZUCRPDWEBDZ-UHFFFAOYSA-N 457.895 3.122 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1 12577488 MIULMVGHABPCRN-NRFANRHFSA-N 474.533 3.005 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n1-c1ccccc1 12602269 YTBWNACHJAQOIS-UHFFFAOYSA-N 478.546 3.019 0 40 JGAB O=C(N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1)c1ccccc1 12685078 AFYZDASFBAMSDC-QHCPKHFHSA-N 495.576 3.220 0 40 JGAB O=C(COc1cccc(I)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12755913 MRGBVPRXZMCMDQ-UHFFFAOYSA-N 486.331 3.093 0 40 JGAB O=C1CCc2cc(C(=O)CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)ccc2N1 12790424 WBEFZAXUGXESOX-HHHXNRCGSA-N 453.498 3.444 0 40 JGAB O=C(COc1ccccc1C(F)(F)F)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12800879 KSVLUETVEIYJFC-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccccc1 12888007 CVBACQYGCXUIMW-CIHKJSBTSA-N 478.552 3.459 0 40 JGAB biogenic CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCc1nnc(C(=O)NCc2ccc(C)cc2)s1 13011572 DEQDEYDAJHPPDN-LJQANCHMSA-N 498.630 3.371 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12 13085729 FIRNHPDGVOQFHJ-CALCHBBNSA-N 480.594 3.475 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2I)cc1 13097471 VEWWXMIIIOLEOV-QGZVFWFLSA-N 470.332 3.391 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)cc1 13098948 NCRYMACAYCVADI-UHFFFAOYSA-N 483.930 3.180 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 13503138 KHPMVPJEJGRDPP-JOCHJYFZSA-N 487.553 3.215 0 40 JGAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 13681307 BIPVQWBYYQKCLN-AKHDSKFASA-N 475.383 3.286 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1cccc(Cl)c1)S(C)(=O)=O 13686065 VGCJNQAGZLGOSH-RXVVDRJESA-N 494.013 3.432 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)OCc1ccccc1 13736028 WDXXMCKUXKAYFU-MSOLQXFVSA-N 495.420 3.267 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC[C@H](c1ccco1)N1CCCC1 14077812 FAJFMGCVMMSISL-OAQYLSRUSA-N 475.611 3.420 0 40 JGAB C[C@@H](O)Cn1c(SCC(=O)NCC2CCCCC2)nc2ccc(Br)cc2c1=O 14137444 IPSWZODGNQBDPN-CYBMUJFWSA-N 468.417 3.328 0 40 JGAB Fc1ccc(-c2nnc(SCc3nnc(-c4ccco4)o3)n2CCN2CCOCC2)cc1 14141899 PHYFQXSJWNBELF-UHFFFAOYSA-N 456.503 3.352 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 14245250 YRNSPVLNIVYKJY-HSZRJFAPSA-N 467.591 3.101 0 40 JGAB COc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1OC 15514389 JOQVXOLZWRRAOA-IKLBADNXSA-N 489.569 3.101 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(Cc2c(C)nc3cc(C)ccn3c2=O)n1C 15859222 QZTPYZUIKOAJAL-UHFFFAOYSA-N 462.579 3.324 0 40 JGAB COc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1OC 19935351 ZKIMCDNAGHFWDS-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB Cc1cccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1 19948044 IXKAMINFNSKKEG-BUVRLJJBSA-N 451.504 3.039 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1Cl 20016657 MRERUQMYWOTMIX-UHFFFAOYSA-N 482.986 3.083 0 40 JGAB O=C1COc2ccc(NC(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2N1 20405438 XUVUMDQWAMWFAC-UHFFFAOYSA-N 455.824 3.439 0 40 JGAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20455150 ZFNUKDYKTHDXKB-SFHVURJKSA-N 468.959 3.166 0 40 JGAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CCN(C/C=C/c2ccccc2)CC1 20760172 GSAUGBYDUBFKLB-JXMROGBWSA-N 472.589 3.359 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)sc2c1CC[C@H](C)C2 21706365 UXEFMJNPBYYEPI-UDFDBXRZSA-N 461.584 3.489 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc2)C1 21740120 OKSVWZJOFHVEMW-HUUCEWRRSA-N 495.527 3.345 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)C1=O 22098452 RRIJWAVSXFFVBT-RUZDIDTESA-N 461.522 3.019 0 40 JGAB COc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(N(C)S(C)(=O)=O)cc1OC 22251365 BDFUCOKWSIKDLK-UHFFFAOYSA-N 482.002 3.024 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1Cl 22269413 MZUCKZPDTXDQKZ-NRFANRHFSA-N 473.982 3.340 0 40 JGAB COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC[C@@H](C)c4ccccc4)cc3)c(=O)c2cc1OC 23126506 JCHFXPRCHRHLII-QGZVFWFLSA-N 473.529 3.289 0 40 JGAB COCCn1c(SC[C@H]2CN(CC(C)C)CCO2)nc2sc3c(c2c1=O)CCCC3 23731952 SCAVUXNZUIVEAY-MRXNPFEDSA-N 451.658 3.432 0 40 JGAB O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2cccc(F)c2)N1CCCN1CCOCC1 24193217 BGCQJLZDWIJSIW-FQEVSTJZSA-N 494.972 3.328 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CCCN(C(=O)c2ccc(C)cc2)C1 24913401 RQBNQYBMTWNXSI-QFIPXVFZSA-N 483.634 3.467 0 40 JGAB CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21 30313543 ORVUFDGKFWGSJJ-UHFFFAOYSA-N 455.458 3.138 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 32107094 FWHWPKVQPCXWSK-UHFFFAOYSA-N 494.013 3.140 0 40 JGAB O=C(NCCCC(=O)N1CCN(C(=O)c2ccc(Br)o2)CC1)c1ccc(Cl)cc1 32280610 XJYAZAWQLTYTGR-UHFFFAOYSA-N 482.762 3.190 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(C(=O)NCCc2ccccn2)CC1 32912021 LWFBVVUZFPYBFT-QFIPXVFZSA-N 471.001 3.087 0 40 JGAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 33758603 PQQBTPDXIOBJKA-LBRZWBMMSA-N 472.649 3.167 0 40 JGAB C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12 34844475 IMFDTBVOEVPJCL-DTTOXWODSA-N 459.391 3.423 0 40 JGAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1 36275298 MYNUYQKSVGVYJH-UHFFFAOYSA-N 456.593 3.307 0 40 JGAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(OC)ccc3OC)c2c1=O 48988038 FCAVNDBYYOYBBZ-UHFFFAOYSA-N 462.506 3.167 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2ncn3nc(-c4ccc(C)cc4C)cc3c2=O)cc1Cl 51317000 NFIUGZUGPGHDIY-UHFFFAOYSA-N 467.913 3.484 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)c1 57503645 WIFXFUNSJZTLNA-UHFFFAOYSA-N 468.473 3.363 0 40 JGAB COc1cccc(N2C(=O)C[C@H](c3cc(OC)c4c(c3OC)OCO4)c3sc(=O)n(C)c32)c1 66091302 JXVMAKATPCKHFP-OAHLLOKOSA-N 470.503 3.402 0 40 JGAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)Nc1ccc(Br)cc1 67219712 NFZILTUIXPQQNI-UHFFFAOYSA-N 466.386 3.416 0 40 JGAB C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCN(S(=O)(=O)c2ccccc2)CC1 89930124 RZMWTILIQFKWEO-CVEARBPZSA-N 472.636 3.177 0 40 JGAB CCOc1ccc(C2=N/C(=C/c3ccc(OCC(=O)N4CCCC4)c(OC)c3)C(=O)O2)cc1 97987569 FYMZSLLCGRARQW-XSFVSMFZSA-N 450.491 3.440 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 138532317 REZITUAGTLWQQS-HNNXBMFYSA-N 478.332 3.231 0 40 JGAB COc1ccc(CCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC 222732888 FIEITKZDKSJIAX-UHFFFAOYSA-N 470.538 3.277 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222878497 WPWOLSMCIFKVQR-INIZCTEOSA-N 481.565 3.063 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223128454 GNRLOCGGWNPBQH-NRFANRHFSA-N 480.030 3.222 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223611719 AABWJIZCYWQBGR-HXUWFJFHSA-N 481.618 3.468 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223662940 YSWGVKZVBIYHIZ-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224128754 GDCLWWGDTWYKHG-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224152905 BTSWTXFVFACKRT-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 224165066 SSNSFJYOSGMCCY-UHFFFAOYSA-N 460.596 3.487 0 40 JGAB CCc1cccc(CC)c1NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 224586714 XETNOSGCEWGUAW-UHFFFAOYSA-N 460.596 3.412 0 40 JGAB COC(=O)c1cc2cc(NC(=S)NCc3ccc(S(=O)(=O)N(C)C)cc3)ccc2s1 225231024 UFJNEYNXINHZIS-UHFFFAOYSA-N 463.606 3.425 0 40 JGAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3C)no2)S(C)(=O)=O)c1 225253206 JALGNGCCWAWVRP-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB COC[C@H]1CCCN1Cc1nc(C2(O)CCN(C(=O)Nc3ccc(OC)cc3)CC2)cs1 225466478 OMDZPMHOQMBLEP-GOSISDBHSA-N 460.600 3.278 0 40 JGAB biogenic,in-vitro COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCCC2 225468730 LMHVXIZKFZZKNI-UHFFFAOYSA-N 462.593 3.453 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225487074 AGHBBAKTWBFDIH-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB COC(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225555026 ZLDCCEDSVPFENM-HNNXBMFYSA-N 466.943 3.175 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225713475 AMVTUGDWJZTHFL-UHFFFAOYSA-N 499.636 3.140 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 245015173 LOWVXKICJNKIQK-OAQYLSRUSA-N 476.499 3.053 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245229611 BXGQZRQQVFJAKT-UXGLMHHASA-N 478.476 3.119 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260958150 KULGQLZDADQGMP-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1C 408556161 CKTOHJWAXQVDAF-HXUWFJFHSA-N 490.622 3.171 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H]2COc3ccccc3O2)cc1OC 408604721 HXDAWIUYWUZXBO-XMMPIXPASA-N 462.502 3.455 0 40 JGAB CCc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408618209 DMRLCJXAPIPNOG-UHFFFAOYSA-N 470.595 3.164 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(Cl)c1 408657213 GXHSZZYYFULMJE-LATRNWQMSA-N 450.878 3.447 0 40 JGAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 408670927 XSNUAFBGXIQKAA-IBGZPJMESA-N 451.523 3.305 0 40 JGAB CCOc1ccc(N(CC(=O)N(CC)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409026307 LNGUBCRUPHHCMG-UHFFFAOYSA-N 450.557 3.166 0 40 JGAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 409352266 XLLCONCXSOHRPQ-AWEZNQCLSA-N 453.524 3.044 0 40 JGAB COCCNc1oc(CCS(=O)(=O)c2ccc(C)c(C)c2)nc1S(=O)(=O)c1ccccc1 409417361 FAXRYXHCFQFEJK-UHFFFAOYSA-N 478.592 3.199 0 40 JGAB Cc1nc(CN2CC[C@@]3(CN(C(=O)c4cc[nH]c4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548276 WWVAXCAAULEUCM-XXBNENTESA-N 452.584 3.216 0 40 JGAB COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372863 MRIQPBRSYLAORI-UHFFFAOYSA-N 485.523 3.308 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(c2ccccc2)CC1 3229062 NULNHZDWVNTDEN-JOCHJYFZSA-N 467.616 3.213 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccccc2F)c1 3339694 NGAABZQETTVWEQ-UHFFFAOYSA-N 474.466 3.136 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCc2cccc(CNC(=O)C(=O)Nc3ccc(C)cc3C)c2)c(C)c1 3660144 CEQGQNDMDMLERN-UHFFFAOYSA-N 486.572 3.430 0 40 JGAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(F)cc4F)n3n2)cc1OC 8601525 JXFMDTDLOQTZLS-UHFFFAOYSA-N 480.518 3.274 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 8623609 RSQWMTCAUDCXBO-QHCPKHFHSA-N 456.930 3.228 0 40 JGAB CN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)C1=NS(=O)(=O)c2ccccc21 8723627 DARFAUNJBICVKL-OAHLLOKOSA-N 454.577 3.083 0 40 JGAB CCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1N1CCOCC1 8936024 UFZWWBJSONFRTL-UHFFFAOYSA-N 451.350 3.239 0 40 JGAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCc4ccc(S(N)(=O)=O)cc4)c(C)c32)c1C 9047526 COPZGQBUFMSTTE-UHFFFAOYSA-N 468.531 3.279 0 40 JGAB COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1OC 9095280 ZKRLWKGJSZIHJH-UHFFFAOYSA-N 474.539 3.312 0 40 JGAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NC[C@@H]1CCCO1 9111738 NTMPXIUDBKWLLX-YJBOKZPZSA-N 452.536 3.439 0 40 JGAB COc1cc([C@@H]2C/C(=C3\C(=O)NC(=O)N(C)C3=O)Nc3ccccc3S2)cc(OC)c1OC 9129985 FXLPANUXDWPYHL-OWBBTNHHSA-N 469.519 3.324 0 40 JGAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c1 9158551 XHHIQCFZQRADTD-HNNXBMFYSA-N 465.941 3.395 0 40 JGAB C[C@@H]1CCCCN1c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2s1 9243078 IOPMGTNVPUXFJS-CQSZACIVSA-N 470.624 3.215 0 40 JGAB COc1cccc(NC(=O)[C@H](OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 9254933 FQMOKBMGYOBMFP-HSZRJFAPSA-N 493.541 3.047 0 40 JGAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 9403530 JUEIWEXDONNBAK-UHFFFAOYSA-N 495.985 3.209 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)N(C)C(C)(C)C2=O)cc1OC 9494269 VVFXPHGBJNKJHM-INIZCTEOSA-N 470.551 3.116 0 40 JGAB Cc1ccc(Nc2nc(COC(=O)CCNC3=NS(=O)(=O)c4ccccc43)cs2)cc1 9585254 VSHQSUPSRJUCNK-UHFFFAOYSA-N 456.549 3.367 0 40 JGAB O=C(CSc1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9662459 PVOFKKLFQGCILT-UHFFFAOYSA-N 485.012 3.077 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cc(C)ccc2C)cc1 9745385 AIGNPMPOVCNTQY-FQEVSTJZSA-N 457.596 3.300 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1 9783122 YARUFYMCNFSILP-UHFFFAOYSA-N 494.602 3.214 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)CC1 9845871 RBGOPRYVYTVHAD-UHFFFAOYSA-N 493.629 3.277 0 40 JGAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC(NS(=O)(=O)c2cccs2)CC1 9853691 HOSDKZQUCTWLIY-UHFFFAOYSA-N 487.632 3.191 0 40 JGAB CCOC(=O)C1CCN(C(=O)COC(=O)c2c(-c3cccs3)csc2NC(C)=O)CC1 10152712 OTWJPXASOWHZJV-UHFFFAOYSA-N 464.565 3.394 0 40 JGAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 10345317 GFCQVGSIBUWWNN-OAHLLOKOSA-N 482.584 3.322 0 40 JGAB CC1(C)O[C@@H]2O[C@H](C(=O)NCc3nc4ccccc4n3Cc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 11024169 AFLDIEBONGPEDQ-FCRIMTMASA-N 493.560 3.097 0 40 JGAB biogenic C[C@H](Sc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(Br)c1 11375342 IVHVWMLEMPXRHG-YOEHRIQHSA-N 496.431 3.176 0 40 JGAB COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1S(=O)(=O)N1CCCCCC1 12547830 GCDWJQAEIUTQEM-UHFFFAOYSA-N 496.589 3.477 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)c1ccc(OCC(N)=O)c(OC)c1)oc1ccccc12 12568242 NFRSGRWFDCSJQB-UHFFFAOYSA-N 478.457 3.263 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 12709884 OZCJEFBIQTWOQT-RZCFMFBHSA-N 491.560 3.133 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12769871 KWEMXAXUHPHUIU-UHFFFAOYSA-N 499.394 3.089 0 40 JGAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccccc1Cl 12788069 UPVWKQKNNHBKAW-LJQANCHMSA-N 450.944 3.222 0 40 JGAB COc1ccc(OC)c2c1CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)C[C@H]2O 12812308 OANVGBRVMYKLPY-GOSISDBHSA-N 496.633 3.473 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(OC(F)(F)F)cc1 12812694 KQBQFMYIFGTXLN-GOSISDBHSA-N 474.457 3.298 0 40 JGAB O=C(O)c1ccc(S(=O)(=O)NNC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1 13265045 XJUQQIFEYNZNSB-UHFFFAOYSA-N 460.895 3.241 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(F)cc2)cc1 13646405 AEAMDHXXNWKFKA-UHFFFAOYSA-N 463.575 3.022 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2N)cc(OC)c1OC 13749035 KMEWMQJSDLBOQZ-UHFFFAOYSA-N 463.947 3.377 0 40 JGAB O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14200381 BZAYKZJRCUWMCY-UHFFFAOYSA-N 460.353 3.144 0 40 JGAB O=C(CN1CCN(C(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)CC1)Nc1ccc(F)cc1 14237860 FENYZFFLXIATAS-RUZDIDTESA-N 484.572 3.488 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 15381243 CHPBNGXLIKASCP-UHFFFAOYSA-N 452.960 3.332 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 15956260 SNZQFYCYSSWEAT-ZAMGYDSWSA-N 484.549 3.419 0 40 JGAB biogenic CC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)o2)cc1 19297589 KBPWVVFQRBJACZ-FQEVSTJZSA-N 473.547 3.264 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]12 20466933 FLOUVECZBDGYCC-BFFHCJFCSA-N 482.600 3.490 0 40 JGAB biogenic,in-vitro O=C1/C(=C/NCCCN2CCOCC2)c2ccccc2C(=O)N1c1ccc(Br)cc1 20519405 BPQRUVXAXPAPDU-LTGZKZEYSA-N 470.367 3.289 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCc2c[nH]c3ccccc23)cc1OC 20738737 OBTDVIZHNAUNAA-UHFFFAOYSA-N 458.518 3.447 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1cccc(C)c1 20801458 FJHOYZPXELTZRV-SFTDATJTSA-N 454.958 3.177 0 40 JGAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 21123102 LTQCUDYJXDDHHG-GOSISDBHSA-N 481.350 3.317 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)NCc1ccc2c(c1)OCO2 23108827 FLDJQANSAVVFTO-UHFFFAOYSA-N 495.586 3.227 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)S(C)(=O)=O 23116311 HOZFWMJJUHLYBY-UHFFFAOYSA-N 471.501 3.255 0 40 JGAB COc1ccc(CN2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)cc1 24060651 BBBNRTOZRWZKNC-UHFFFAOYSA-N 474.586 3.478 0 40 JGAB CS(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2s1 32070581 HFDQGAUSPPOMTP-UHFFFAOYSA-N 450.973 3.284 0 40 JGAB CCOc1ccc(NC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)cc1S(=O)(=O)N(C)C 32715427 RQZJTIZNMXZYHH-UHFFFAOYSA-N 483.472 3.187 0 40 JGAB CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)NC(=O)NC3CCCCC3)n2N)cc1 32739657 JDURBGABVGFJGV-HNNXBMFYSA-N 460.604 3.333 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)OC(=O)c2c(C)cc(=O)oc2C)c1 32850491 LOVLLRLQYBKGTC-CQSZACIVSA-N 484.958 3.125 0 40 JGAB O=C(NCc1coc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 32870470 FDTVFGXICNPSCU-UHFFFAOYSA-N 486.619 3.498 0 40 JGAB CCC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 33939886 QETOSKFACAUVHS-LWKKZUAWSA-N 471.573 3.408 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314783 WHLJZKXXRLDGAX-XMMPIXPASA-N 463.534 3.253 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C 36067466 URSQMGKBFQJDSQ-HZPDHXFCSA-N 483.635 3.285 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CC[C@@H](C)C2 37079138 WPLWRWMYCYGUCI-OAHLLOKOSA-N 459.568 3.039 0 40 JGAB Cc1ccc(C(=O)N[C@H](c2nnc(-c3cc(=O)c4cc(C)ccc4o3)o2)P(=O)(O)O)cc1 41154288 LKTBGKFOKKYZSH-NRFANRHFSA-N 455.363 3.066 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)N(C)Cc3ccccc3)co1)CC2 44922002 DVMSUZZERGKPPR-UHFFFAOYSA-N 478.545 3.253 0 40 JGAB biogenic COCCCNC(=O)Cn1cnc2sc(-c3nc(-c4cccc(Cl)c4)no3)c(C)c2c1=O 49001697 ZVPCPPYVFVFIAZ-UHFFFAOYSA-N 473.942 3.290 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59418424 XZEJNDQENWFNKC-QCHPHUCNSA-N 478.570 3.124 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(-c3cccc(Cl)c3)nc(C)c(CCO)c1=O)CCO2 67301691 AIUNFZDGUMLNSN-UHFFFAOYSA-N 453.926 3.141 0 40 JGAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 95360795 RAPNRJNOKFGDBK-WQTXXOFMSA-N 462.502 3.330 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)c1 95483148 XCMSAFCBEDRQIJ-JLZXMEHYSA-N 474.513 3.355 0 40 JGAB COC(=O)C1=C(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)S[C@@H]2CCCCC[C@H]12 102774612 NKZBMHHUAQUKHT-NBOOPKSLSA-N 459.637 3.222 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1C(F)(F)F 139077924 GDDLARJGKVHZET-LBPRGKRZSA-N 483.830 3.034 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222974966 MAYWUFJCFFVBQS-SFHVURJKSA-N 477.602 3.269 0 40 JGAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223050795 ZBSXNTKZPUZLLV-SFHVURJKSA-N 479.577 3.403 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223161500 VDWBLFGYYRWOAX-NRFANRHFSA-N 495.592 3.453 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1 223571722 CGILMJAQWJIBSQ-AREMUKBSSA-N 462.546 3.343 0 40 JGAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc(S(C)(=O)=O)cc1 223860753 CRASZMZMQFBPTP-OAHLLOKOSA-N 478.617 3.468 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 223879869 BONXJDYTRUVVNB-GJZGRUSLSA-N 473.016 3.084 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224184909 RLHNMGRZHFBCKC-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224199504 ZKFGOUDSLMUYMM-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccccc32)cc1 224515432 CTJRWECHFFOGNQ-VWLOTQADSA-N 496.585 3.464 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224610300 KGUUAXGBJKEVAE-QFIPXVFZSA-N 473.639 3.055 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224662638 XZQJJGJQNAXKLR-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224840966 XOGXDZLNYSXZAR-OFAXGOBFSA-N 483.584 3.333 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1CCc2ccccc21 225561249 YYXORPPZKXUXLY-UHFFFAOYSA-N 485.650 3.371 0 40 JGAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 225657986 QKHHFKMIBQBSJY-HSZRJFAPSA-N 488.606 3.391 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(Cl)cc32)cc1 260912741 YLGLOQHNRMMBKF-VLIAUNLRSA-N 452.960 3.466 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 408549217 QYMFFBXOGCVZJT-LZYBPNLTSA-N 475.295 3.102 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1C 408625462 VGNMCYZHXZCOLY-NJTIBFSMSA-N 455.624 3.316 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Cl)cc1Cl 408664412 ZOPYILVZJJTUBT-LBPRGKRZSA-N 484.723 3.322 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O 408668868 REGLSARPNHERBC-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 409367058 CDKMGCPKSCHWAN-UHFFFAOYSA-N 452.157 3.432 0 40 JGAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)c(OC)c1 409391416 NYMXQDJHXYNAPP-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB Cn1cnc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 509642435 NIAIRKZHIKBQOP-UHFFFAOYSA-N 460.459 3.041 0 40 JGAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@@H]4CCN(c5ccc(F)c(F)c5)C4=O)CC3)cc2NC1=O 589506175 YCRPJUGYYYXENE-KDOFPFPSSA-N 497.498 3.159 0 40 JGAB CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](c4ccccc4)CC3=O)c2)s1 1080110 XAOZOMDDZTZGJW-MRXNPFEDSA-N 456.549 3.058 0 40 JGAB CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccs3)c(=O)n21 2353362 PFMZFDLTERQYFR-MTGKDYNDSA-N 454.573 3.259 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(CNC(C)=O)cc2)c(OC)c1 2640284 VTCCKAOMOXYNGJ-UHFFFAOYSA-N 483.546 3.393 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C 2975375 BBZHVXZLLZLCIY-UHFFFAOYSA-N 466.563 3.144 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(OC(F)F)cc1 3340410 HBMAXBFNRPAXSJ-UHFFFAOYSA-N 461.870 3.224 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1 3459716 PYEBHEJXTYBTDM-UHFFFAOYSA-N 453.520 3.450 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H](C)n3nc(C)c(Br)c3C)CC2)cc1C 8397209 ZZDIHAJAFUUGKP-INIZCTEOSA-N 497.459 3.363 0 40 JGAB CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(CC)C2 8793035 FIZPOUQJDRTFCU-UHFFFAOYSA-N 455.536 3.209 0 40 JGAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(cc(OCC(=O)NCC(=O)O)c12)OC(C)(C)CC3 8880073 FWMDSJSONAATOA-UHFFFAOYSA-N 465.502 3.375 0 40 JGAB biogenic CCCCc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCCNC(C)=O)c2)cc1 9116209 ZQXPTUZDXPTTOZ-UHFFFAOYSA-N 451.976 3.349 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 9128226 NDPOOUYREPQGDL-UHFFFAOYSA-N 498.026 3.161 0 40 JGAB O=C(COc1ccccc1Cc1ccccc1)N(Cc1cccnc1)[C@@H]1CCS(=O)(=O)C1 9221242 UHQGCZRGUQILPP-HSZRJFAPSA-N 450.560 3.267 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)Nc3nncs3)n2-c2ccccc2)cc1 9264544 WHVJWIFFVWMFGP-UHFFFAOYSA-N 454.537 3.437 0 40 JGAB C[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9439104 NJENNONBXQVBRC-INIZCTEOSA-N 480.970 3.464 0 40 JGAB COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccc(C)c1 9492684 RFTSWYKJJBKTTC-UHFFFAOYSA-N 451.596 3.341 0 40 JGAB COc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 9539480 ZDBWQQQRBQVHGJ-UHFFFAOYSA-N 475.592 3.287 0 40 JGAB CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)N[C@@H](C(=O)O)C(C)C 9616281 SFDIGSAMMHXHMD-HSZRJFAPSA-N 490.516 3.207 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 9631693 LNXVNXSBYBXXPW-UHFFFAOYSA-N 454.961 3.206 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9670600 FVPGOCVYKBRMNQ-UHFFFAOYSA-N 496.585 3.389 0 40 JGAB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9699315 CILOHTBKYADMPL-UHFFFAOYSA-N 492.605 3.194 0 40 JGAB Cc1nn(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c(C)c1S(=O)(=O)N1CCOCC1 9762617 WFLQURNFVASBRE-GOSISDBHSA-N 482.606 3.065 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)OCc5ccccc5)CC4)ncnc32)cc1 9851640 CFDHHKQHZBWRQN-UHFFFAOYSA-N 459.510 3.068 0 40 JGAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2Cc2ccco2)cc1 10021599 GFWOJGRHDSLMTG-GOSISDBHSA-N 488.635 3.279 0 40 JGAB O=C1NCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153143 GCBXPYRYTLKCEC-HXUWFJFHSA-N 490.391 3.065 0 40 JGAB CCN(CC)CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O 10775556 MZTGJNXQBHEMLC-UHFFFAOYSA-N 474.652 3.281 0 40 JGAB CCOc1ccc(NC(=O)NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1OCC 11309090 UZQAOFCJDNTVQD-UHFFFAOYSA-N 498.941 3.046 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1 12296942 DGFOHUWXYRVRFQ-UHFFFAOYSA-N 465.506 3.009 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 12593274 KDGCCGICJNFWMQ-UHFFFAOYSA-N 487.585 3.389 0 40 JGAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc12 12770480 WTEQOZDXSKUXIT-UHFFFAOYSA-N 473.407 3.397 0 40 JGAB CCOc1c(Cl)cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1OC 12873973 VOTZLBZBUUOMNI-INIZCTEOSA-N 469.991 3.192 0 40 JGAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12913300 LTYJEPTVNRTTEK-CQSZACIVSA-N 466.485 3.009 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCc3nc(-c4cccs4)no3)CC2)c1C 13127899 JWMSHXVGAADBMO-UHFFFAOYSA-N 453.568 3.130 0 40 JGAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13507189 FJTGUCUZDNJFBD-DEOSSOPVSA-N 485.581 3.455 0 40 JGAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 14023316 MTDURCFGSWQVNK-RUZDIDTESA-N 465.506 3.236 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H](C)Oc1ccc(Br)cc1 15321136 FZDALVNNZCYUCW-AWEZNQCLSA-N 460.328 3.128 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)cc2C1=O 15641407 PMJFDBOIPJPBQS-UHFFFAOYSA-N 452.898 3.470 0 40 JGAB O=C(OCc1cc(-c2ccccc2)on1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 15749478 GFTPBRWTKINBAE-IBGZPJMESA-N 470.503 3.009 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959810 JSLZSEDPJJJCGU-YDXRHMNESA-N 495.579 3.215 0 40 JGAB biogenic Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)Nc2cccc(C(=O)NC3CC3)c2)c(C)c1C 16173123 HCGAUSZBXFFCHG-UHFFFAOYSA-N 457.596 3.428 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 16320910 GEFYBPWDAGDJCM-UHFFFAOYSA-N 451.371 3.409 0 40 JGAB Cc1cc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)c(=O)[nH]c2cc1C 19824392 ZWSSDIHUEFODJR-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB CCNc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c12)CCN(C)C3 19897406 MDLZTUKHRSXKQA-UHFFFAOYSA-N 470.624 3.229 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)c(C)c1 19908863 SATBLIRPDDFMIG-HSZRJFAPSA-N 454.592 3.203 0 40 JGAB CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 20443521 UYOWZZRXENYECJ-UHFFFAOYSA-N 460.302 3.480 0 40 JGAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NCc1ccco1 20574026 KKIZFUIHXZYWFT-QHCPKHFHSA-N 451.479 3.015 0 40 JGAB C[C@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)Nc1ccc(C(N)=O)cc1 21229118 HFGGHAZOXFCBBI-VIFPVBQESA-N 451.339 3.184 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C1CCCCC1 24164032 KPGCQRRUIDLWAH-CMJOXMDJSA-N 461.584 3.103 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24992593 SMIAZYMAGLQVIZ-SJORKVTESA-N 453.655 3.164 0 40 JGAB O=C(c1ccc(O)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25039997 UDCZGWZBUZGAHJ-UHFFFAOYSA-N 465.778 3.016 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 27146953 WXVVDOYDUQZELR-XMMPIXPASA-N 461.562 3.419 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1 29646407 BAMKFNDXLIYZGB-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB COc1ccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC[C@H]1C 34870842 SWNWPNRPMDWTOS-IEBWSBKVSA-N 474.579 3.170 0 40 JGAB O=C(N[C@@H](CO)c1ccccc1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 36569535 BXFNKCSIPOGOHM-IAYYMHMVSA-N 450.988 3.275 0 40 JGAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCC(c1ccccc1)c1ccccc1 36594204 ACNBTIFMJLCUGM-JOCHJYFZSA-N 471.513 3.379 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCN(CC(=O)Nc4ccccc4OC(F)F)CC3)cccc2c1 37176298 WRWCZXFNGRROOR-UHFFFAOYSA-N 490.532 3.090 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1 38722227 SBYQWYGMZRNODZ-VMPITWQZSA-N 451.386 3.477 0 40 JGAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC(=O)N3)C1 40388594 VZHWAQIRJRGOBV-AVGNSLFASA-N 463.460 3.336 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 58169711 BGMBMRQUJJXSJD-CJAUYULYSA-N 465.506 3.138 0 40 JGAB O=C(Cc1cn2cc(Cl)cc(Cl)c2n1)Nc1ccc(NC(=O)CN2CCOCC2)cc1 65586156 SAOQWHUMKLUJBV-UHFFFAOYSA-N 462.337 3.093 0 40 JGAB COc1cccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1 66087468 YUDZTPBUHXBWEM-CQSZACIVSA-N 466.446 3.404 0 40 JGAB Cc1cc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)ccc1Br 67336855 NGYGWBPUSGQRKU-UHFFFAOYSA-N 461.291 3.452 0 40 JGAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)C1 89457700 NUDPCSPTVCOQQN-SESVDKBCSA-N 494.979 3.318 0 40 JGAB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCC[C@H](c3nnc(-c4ccsc4)o3)C1)CS2 96119095 LGRFZJLQSYTDSC-HOCLYGCPSA-N 457.581 3.415 0 40 JGAB C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O 96930735 YDSNFORCWBPMHO-IQGJIOQQSA-N 459.549 3.216 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C)N[C@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C1=O 100164817 RJHHXLKNASKUTO-ALKLHORSSA-N 485.515 3.374 0 40 JGAB O=C(N/C(=C\c1ccccc1F)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1 100392497 UHUJDYKZGWMXOP-ACBBPZHASA-N 457.505 3.404 0 40 JGAB biogenic,in-vitro CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100772111 UJDWMJUPHRWHSD-QTMHVTGLSA-N 469.623 3.074 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 107588357 OERBBMWVFQXWGV-MRXNPFEDSA-N 453.568 3.206 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222390360 JCGPVNIQEDPKCY-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 222589239 PMAGWDOTFIGAHY-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224130656 XGGMHSCWLBIVMF-QHCPKHFHSA-N 489.638 3.185 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(N2CCCCC2)cc1 224308223 WRVZBMLHCQVEEJ-UHFFFAOYSA-N 457.596 3.270 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224987758 DMRDLGZYXWIHPZ-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB COc1cccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)c1 225156113 OCGPXLTVBOEJPS-PGMHBOJBSA-N 466.490 3.272 0 40 JGAB O=S(=O)(c1ccc(CNC(=S)Nc2ccc(Br)cn2)cc1)N1CCCC1 225224318 YGYKKUSXAQSMQR-UHFFFAOYSA-N 455.403 3.115 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 225605985 JCVBCPFHUUAAKP-INIZCTEOSA-N 464.559 3.262 0 40 JGAB CCCn1c(=O)oc2cc(NC(=O)CN3C[C@@H](c4ccccc4)[C@@]4(CCCC(=O)N4)C3)ccc21 257239935 HRKXIIYPBHHKQI-RXFWQSSRSA-N 462.550 3.081 0 40 JGAB COc1cc(C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)ccc1OCc1ccccn1 257270108 MSUNEYOCWYMTHT-MHZLTWQESA-N 474.561 3.326 0 40 JGAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 257275039 NNRLRXAATRMMHI-FQEVSTJZSA-N 458.914 3.344 0 40 JGAB Cc1cc2c(cc1CN1C[C@@H](c3cc(F)cc(F)c3)[C@@]3(CCCCC(=O)N3)C1)n(C)c(=O)n2C 257310942 UHGYFXOCUQPZMB-HFZDXXHNSA-N 468.548 3.492 0 40 JGAB CC(=O)N[C@@]12CN(CC(=O)Nc3cccc4c3CCCC4)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257328398 XFLINIPSHMXDOV-MOZWKJSSSA-N 488.632 3.304 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260865744 AHNHQGSPEHFCMI-NQIIRXRSSA-N 477.602 3.314 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)OC)cc3)C2)cc1C 408559269 WIAJUFRZMRRNTA-SFHVURJKSA-N 460.552 3.220 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408561845 VXXPCYUWCPHYMS-UHFFFAOYSA-N 471.373 3.172 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1cccc(C)c1 408593778 RFKBIPZPJOGPGF-FRKPEAEDSA-N 475.295 3.322 0 40 JGAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)O)o2)c1 408634503 VNKSKOZYDLYERG-IDUWFGFVSA-N 458.448 3.435 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408665291 OULLGSJKEMMPJR-FFZOFVMBSA-N 462.502 3.333 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408668082 QVBPBLJYXDHPTO-VRAFFPSXSA-N 474.513 3.189 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(OC)c3)cc2)cc1 408695917 UWLACYVYGUWTCN-UHFFFAOYSA-N 466.512 3.445 0 40 JGAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCCO 409062151 OMHDZXCRIQQZSM-UHFFFAOYSA-N 465.786 3.336 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409063944 FGSIKEXLTRCEMG-OTGIAGGSSA-N 488.493 3.450 0 40 JGAB CN(C)CCCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584824 UOPXEJVJNYEBDB-UHFFFAOYSA-N 451.615 3.464 0 40 JGAB CCn1c(SCC(=O)N2CCCC[C@@H]2C)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879242 CDKGBFSFJLYGDE-KRWDZBQOSA-N 477.656 3.243 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C)C(=O)NC3CCCCC3)n2)cc1 906469 JOCNDZWDIVKGSJ-QGZVFWFLSA-N 480.544 3.358 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)c1 932144 UTCOZKJTMPHXSH-UHFFFAOYSA-N 459.528 3.208 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCC 2168673 FIGBSIBYNKKDDQ-WJDWOHSUSA-N 499.383 3.142 0 40 JGAB CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccco3)c2)cc1 3353864 KCKMFAXGEMOLFU-UHFFFAOYSA-N 468.940 3.067 0 40 JGAB O=S(=O)(c1c(F)cccc1F)N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1 3390719 VUVKEZDQVKVNCC-UHFFFAOYSA-N 463.478 3.270 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCO3)c1 4083307 QGLSEGMOXZJFAC-UHFFFAOYSA-N 466.538 3.320 0 40 JGAB CC[C@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C 6821132 YTZGSMFYBQPJTB-MRXNPFEDSA-N 457.600 3.315 0 40 JGAB COc1c(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc2ccccc2c1Br 8835503 FCJBVQUNOSMQNS-UHFFFAOYSA-N 494.392 3.385 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 8850483 FABCOEGXMZJGRS-UHFFFAOYSA-N 498.586 3.420 0 40 JGAB CC[C@H]1CCc2sc(C(=O)OCc3cc(=O)c4c(C)nn([C@H]5CCS(=O)(=O)C5)c4[nH]3)cc2C1 8862429 RFBSQBXDEPAFSS-YOEHRIQHSA-N 489.619 3.326 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccoc3C)n1C)n2CCC 9130018 KLZZGZQEOGSFJS-UHFFFAOYSA-N 457.560 3.086 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 9231927 MMXVTUNWFXOEKR-FQEVSTJZSA-N 473.529 3.382 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)cc(F)c4n3C)cc2)C[C@@H](C)O1 9394147 SAYAWGYFXPJVBG-GEWUQFLQSA-N 481.546 3.057 0 40 JGAB C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9481078 VAICZEPRRZGEQC-PWSUYJOCSA-N 452.512 3.373 0 40 JGAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 9495224 WNMJNUWULHVOLS-SANMLTNESA-N 479.533 3.482 0 40 JGAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)c(Cl)c1)c(=O)n2C 9571809 XRQYELXJAWXYOY-UHFFFAOYSA-N 451.310 3.002 0 40 JGAB CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CCCCC1 9579895 KWVBCUIOPQAPQW-UHFFFAOYSA-N 456.992 3.463 0 40 JGAB CC1=NN(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2[C@H]1C 9707525 PBGOIIKAAHSPIE-HNNXBMFYSA-N 464.476 3.180 0 40 JGAB CCCNC(=O)[C@@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 9743151 JFPITZFHOGNVLI-DEOSSOPVSA-N 482.540 3.379 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)cc1 9828555 AEJYXEGATCPQGZ-UHFFFAOYSA-N 456.593 3.144 0 40 JGAB COc1ccc(CNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1 9831616 BOAKSKVUNRSZIN-UHFFFAOYSA-N 477.565 3.117 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1 9850195 OCIDBURGAWKSPY-UHFFFAOYSA-N 483.454 3.200 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 10027026 WAYFAFKAUDPKJP-HSZRJFAPSA-N 466.559 3.334 0 40 JGAB COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccccc2)c1 10449049 RBZXUWSZGXBMBL-UHFFFAOYSA-N 452.532 3.488 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)C1 10742350 QDISJVCQIIGSGJ-CQSZACIVSA-N 467.975 3.237 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(F)c3)c2)CC1 11847558 UONYPYOUQOYTEK-UHFFFAOYSA-N 470.469 3.320 0 40 JGAB CCOc1ccc(OCCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 12521751 HEIHKCIEACBMDK-UHFFFAOYSA-N 455.555 3.166 0 40 JGAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 12806515 MWSNNASQHQJKNN-KGVIQGDOSA-N 488.610 3.269 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 12873419 FNQSDYLFYYMRKX-JOCHJYFZSA-N 458.580 3.468 0 40 JGAB CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13056439 BVCPPUXGSVMSHA-UHFFFAOYSA-N 473.542 3.372 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccnc4)oc3=S)CC2)cc1 13071669 VUADRBUMHSLHSB-UHFFFAOYSA-N 459.597 3.355 0 40 JGAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13407514 SOMMBGDARBYMEV-FQEVSTJZSA-N 463.563 3.274 0 40 JGAB COc1ccc(N(CCCC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl 13681867 QZNBZOJGEOUWPI-UHFFFAOYSA-N 480.030 3.239 0 40 JGAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712615 KIHFORGSQKOUPI-GOSISDBHSA-N 482.942 3.097 0 40 JGAB COC(=O)c1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OC1CCCCC1)=C(C)N2 13750107 SKDPYMIYKJSZTM-LJQANCHMSA-N 456.499 3.247 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(C(=O)COc3ccc(C)cc3Br)CC2)cc1 14190212 JZNPINFEBSYVHR-UHFFFAOYSA-N 460.372 3.228 0 40 JGAB CCn1c(SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nnc1-c1ccco1 14237368 QCTWYTMBFKXSMN-UHFFFAOYSA-N 483.550 3.256 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16001165 KZLWLYAZKLRSHS-XXPWESIGSA-N 469.900 3.227 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 16829711 VZGVMVZRYAYUBR-RUZDIDTESA-N 499.677 3.202 0 40 JGAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 17155630 YVHKJEWUHSIDSY-UHFFFAOYSA-N 483.333 3.317 0 40 JGAB COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19366617 KLKOMXZZVNTUIR-DEOSSOPVSA-N 487.608 3.185 0 40 JGAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20013716 DRTOXXWKCMUELB-UHFFFAOYSA-N 462.549 3.264 0 40 JGAB CSc1nc(NCCCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20328972 XFWMKKFCIHBIDD-UHFFFAOYSA-N 475.640 3.444 0 40 JGAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)CC1 20897625 LBPRKBQMXHOOHU-UHFFFAOYSA-N 463.556 3.344 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 21010345 MRUMUROYSAFZTD-LBPRGKRZSA-N 471.910 3.333 0 40 JGAB COCCn1c(-c2ccncc2)nn(CN2CCN(Cc3cccc4cccnc34)CC2)c1=S 23257472 AXIBBBOROKVQRL-UHFFFAOYSA-N 475.622 3.446 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)OCc3cc(=O)oc4cc(Br)ccc34)C2=O)cc1 23873030 ANLCCABGJJONEN-QHCPKHFHSA-N 499.317 3.374 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 23955748 BBDVFUOXCMHTFU-QHCPKHFHSA-N 467.551 3.394 0 40 JGAB COc1ccc(-c2noc(CCC(=O)Nc3nc(CN4C[C@H](C)O[C@H](C)C4)cs3)n2)cc1OC 25060046 SETPYSTWXNLNQP-GASCZTMLSA-N 487.582 3.391 0 40 JGAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NC[C@H](C(C)C)N2CCOCC2)c1 25327436 SDPWRJMGHZFSQG-OAQYLSRUSA-N 496.029 3.236 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)NC(=O)N[C@H]1c1ccccc1 28954966 NITFECSNCKPZAU-NRFANRHFSA-N 489.498 3.094 0 40 JGAB CCNC(=O)CNC(=O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 32748029 WOFMFFUCHPDJJI-UHFFFAOYSA-N 463.865 3.026 0 40 JGAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 35113024 REIAQKSLLMGZRK-UHFFFAOYSA-N 457.531 3.149 0 40 JGAB CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1ccc([C@@H]2C(C(=O)OCC)=C(C)N(C)C(=O)N2C)cc1 35326622 NOJOHPUFJSMZJX-SZPZYZBQSA-N 498.580 3.437 0 40 JGAB Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)c1Cl 40149016 WGRSXWPRBDTUHH-UHFFFAOYSA-N 499.342 3.359 0 40 JGAB O=C(Nc1ccccc1F)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 41077431 NHWFCRHGRANAOA-UHFFFAOYSA-N 470.555 3.368 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(F)F)cc1 44974243 GMBXARUMWMTPRX-QGZVFWFLSA-N 483.471 3.217 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)CC1 57478592 AIZDEWBHAUMNBE-UHFFFAOYSA-N 451.614 3.398 0 40 JGAB Cc1cc(C)n(C(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 62591968 IOUABZDXLTWFNT-UHFFFAOYSA-N 465.000 3.414 0 40 JGAB CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 77311914 CJNLSQRTIXIHGW-BNYRCUELSA-N 466.659 3.144 0 40 JGAB in-vitro O=S(=O)(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 89821472 QPBKLXGVOIDPJF-NTEUORMPSA-N 461.392 3.300 0 40 JGAB C[n+]1cc([C@H](O)c2ccccc2)n(CCCCCCn2cc([C@H](O)c3ccccc3)[n+](C)c2)c1 95115836 YSSUOBMMTUGPEO-VSGBNLITSA-N 460.622 3.363 0 40 JGAB CCOC(=O)c1s/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n(C)c1C 100838012 OIXFKYUMIBFOCF-WCWDXBQESA-N 485.587 3.064 0 40 JGAB COc1ccc([C@@H]2c3sc(=S)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1 100902519 FFEXWLQEJQCFAH-IQDYQZQWSA-N 488.612 3.372 0 40 JGAB O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc(O)c1CN1CCO[C@H](c2ccccc2)C1 101373792 FQINUZILZURSPU-VWLOTQADSA-N 479.552 3.380 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3C(C)(C)[C@H]42)c1 103161728 BDISPWOVMPBCEX-ZRQSSWRGSA-N 483.615 3.003 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222774116 DIKJEWCGLFYTBD-FQEVSTJZSA-N 473.639 3.256 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781528 ZDGUPNDULWFTMQ-LJQANCHMSA-N 494.057 3.435 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225018375 QSUWNFLZBATPCZ-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB COc1ccc(CN(C)C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225209212 KISXDYCNCTYVOQ-UHFFFAOYSA-N 460.596 3.470 0 40 JGAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)s2)cc1 225544458 KINRHWSHQGWHLG-UHFFFAOYSA-N 456.549 3.314 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225590467 PCUBWMJQJGYNRX-GVAUOCQISA-N 487.600 3.022 0 40 JGAB CC(C)Oc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1 225654798 OSWNENJBOKNLJM-UHFFFAOYSA-N 460.596 3.104 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655655 WEPPPUDXIJGYNO-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245229672 CVSIBQILJRLHST-ZBNTXBBCSA-N 456.539 3.249 0 40 JGAB O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 250079968 ODLPYYYZXGPZFN-UCLAIMLFSA-N 455.418 3.296 0 40 JGAB COCCOc1ccc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)c3cnc(C)cn3)CC2)cc1 257218820 DENJGINXFOVVOS-DEOSSOPVSA-N 466.582 3.357 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260761223 SSGZSGUHPKPEHD-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 261094701 UWLFAGDFVOQGGV-CVEARBPZSA-N 499.555 3.202 0 40 JGAB CCN(c1ccc(C(=O)NCCCN2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701032 QIMMVZACJHCJLE-UHFFFAOYSA-N 477.652 3.076 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)OCc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409179290 QZIGFNSAQBDFQG-KRWDZBQOSA-N 470.330 3.136 0 40 JGAB COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OC 409211354 MXEOZOUTFBCCKU-NVNXTCNLSA-N 478.274 3.137 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1 409319737 LCJXYKBTTNWQMT-UHFFFAOYSA-N 468.531 3.244 0 40 JGAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cccc(Cl)c1 409391918 PEOSMTMPKOXLLH-UHFFFAOYSA-N 456.959 3.258 0 40 JGAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 649442 DYZSVFRGYDNLPA-UHFFFAOYSA-N 456.524 3.403 0 40 JGAB Cc1cc(C)c2cc(CN(CCCN3CCCC3=O)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 1335271 CRZMEYONPKAOLH-UHFFFAOYSA-N 485.581 3.487 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CCc1ccccc1)C1CCCC1)OCCO3 1373996 PVTVVTRESVMEEB-UHFFFAOYSA-N 486.576 3.473 0 40 JGAB O=C(O)c1[nH]c2c(Br)cc3c(c2c1CCN1C(=O)c2ccccc2C1=O)OCCO3 1504853 NEOBFROCRBQVAV-UHFFFAOYSA-N 471.263 3.239 0 40 JGAB Cc1oc2cc(OCC(=O)NCCCC(=O)O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 2138963 JVBYXBAFBADJRO-UHFFFAOYSA-N 467.474 3.290 0 40 JGAB biogenic CCc1c(C)c2ccc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2160799 UMWPWFHKTYSDDP-OAQYLSRUSA-N 478.501 3.350 0 40 JGAB biogenic O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cc2ccccc2oc1=O 2392847 JQHNXKCRYZKIPB-UHFFFAOYSA-N 455.517 3.440 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCc1ccccc1)c1ccc(Br)cc12 2453702 VLVHEZIRGYIHAV-OAQYLSRUSA-N 487.379 3.194 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O 3378924 QKFWXYDNNBSLRJ-KRWDZBQOSA-N 480.542 3.005 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C)n1C 3413112 XMPWCJITNQAFTC-UHFFFAOYSA-N 466.559 3.429 0 40 JGAB CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 3520906 WQRMXHUOYHZJFB-QGZVFWFLSA-N 472.950 3.358 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(C2CCCC2)[C@H](C)C(=O)NC2CCCCC2)cc1 6551007 HOOKKBKJFAPFCK-ASPBEGMCSA-N 475.655 3.291 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)CC2)c1 8587948 VEFTYNBRQHXGNL-UHFFFAOYSA-N 477.999 3.263 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8869625 ZROMLGYXLZHDOO-INIZCTEOSA-N 461.923 3.285 0 40 JGAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc2c(c1)OCO2 8877019 RIYUFNIMINNVDQ-CQSZACIVSA-N 494.953 3.427 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 8971975 HUTCHERRHNGPKY-FDDCHVKYSA-N 471.506 3.441 0 40 JGAB COc1cc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)ccc1NC(=O)c1ccco1 8973607 FUSZZWGICMIISY-UHFFFAOYSA-N 477.882 3.440 0 40 JGAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc(F)cc1 8994753 SQFQQPQJRMFPST-UHFFFAOYSA-N 492.507 3.013 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)N[C@H](C)c4ccccc4)CC3=O)cc2)CC1 9095652 LJNGXYGHMITWBE-CTNGQTDRSA-N 469.607 3.338 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 9316851 KZGDKLQOSJUMPD-DUHPJZPXSA-N 465.937 3.397 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 9330743 PNNVVBHWTLDTAA-CROMWVBPSA-N 455.436 3.445 0 40 JGAB CN(CC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1)S(=O)(=O)c1cccs1 9467187 UGWGHQXEXGTBIJ-AWEZNQCLSA-N 451.595 3.191 0 40 JGAB CCn1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(OC)c(OC)c1 9603269 HWECJZUVRQKZPC-OAHLLOKOSA-N 458.569 3.242 0 40 JGAB Cc1ccc(Cn2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1 9616367 USEGGPNHNAPERX-UHFFFAOYSA-N 485.540 3.345 0 40 JGAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCn3nnc4ccccc4c3=O)nnc12 9635618 BPAVWCDUMSZLAA-UHFFFAOYSA-N 467.514 3.197 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1 9664589 XZHRZXFVPALBNI-NTUHNPAUSA-N 457.552 3.480 0 40 JGAB CCn1c(CCC(=O)N2CCC(c3nc4ccccc4o3)CC2)nc2cc(S(N)(=O)=O)ccc21 9731477 XWGXSFIWZODRNE-UHFFFAOYSA-N 481.578 3.184 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 9744703 ONSJSMFLWNCVLY-LJQANCHMSA-N 463.987 3.337 0 40 JGAB Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1C 9750023 URLSIYOCQNGOTL-IBGZPJMESA-N 461.559 3.131 0 40 JGAB COc1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(OC)cc1NC(=O)c1ccccc1 9824215 PRULCHLIOOKDMZ-SZMVWBNQSA-N 477.517 3.234 0 40 JGAB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1 9974294 YPVAJROCNQWDGY-SFTDATJTSA-N 463.442 3.170 0 40 JGAB N#Cc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 10130830 QPNZIENGYFDSEO-SFTDATJTSA-N 458.426 3.033 0 40 JGAB CN(C)CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2c(F)cccc2s1 10186780 XSMBYIPGQDPNCW-UHFFFAOYSA-N 496.655 3.492 0 40 JGAB O=C(NCCS(=O)(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc2c(c1)OCO2 10188092 BXNNXZYANUGLBW-UHFFFAOYSA-N 466.559 3.220 0 40 JGAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccco3)N3CCCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11903865 FUDKGLODQUCWBP-WMZHIEFXSA-N 498.605 3.078 0 40 JGAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)oc2c1 11914642 OOUNVCQGMHFCKV-IRXDYDNUSA-N 470.547 3.460 0 40 JGAB COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(C)cc2)cc(OC)c1OC 12291688 ZKMICTNUHTWXHY-FVJLSDCUSA-N 468.428 3.125 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccc(F)cc2)CC1 12522812 JNVDYOAHRKIRNJ-UHFFFAOYSA-N 474.602 3.151 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)Nc2nc(C)c(-c3nccn3C)s2)c1C 12535841 QMJSWSRGYSUONW-MRXNPFEDSA-N 461.613 3.391 0 40 JGAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 12540048 ZJCXGPHIDWJCEE-UHFFFAOYSA-N 493.969 3.269 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1 12553938 WOANDHPCEMQJRU-UHFFFAOYSA-N 460.556 3.129 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCN(c2ccccn2)CC1 12569212 NNNONLRIHOHEPS-UHFFFAOYSA-N 471.590 3.224 0 40 JGAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 12660165 GMCXBLPYMWJNTF-FCHUYYIVSA-N 451.523 3.319 0 40 JGAB biogenic CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1 12677251 RPJSBHDUATYMDU-UHFFFAOYSA-N 472.596 3.344 0 40 JGAB Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12688306 WLEYGEXOJKFUGQ-UHFFFAOYSA-N 463.567 3.188 0 40 JGAB COc1cc(C(=O)N[C@H](C)C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)cc(OC)c1OC 12770682 OERMZKBMWFLKHH-MJGOQNOKSA-N 489.638 3.482 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1c(Cl)cccc1Cl 12887612 QWIPGDFBBKHZEB-UHFFFAOYSA-N 468.406 3.427 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 12931791 CYFFMADOWLYZDQ-GFCCVEGCSA-N 494.495 3.215 0 40 JGAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccs1 12984840 QHFIWJPCVFKUGX-ZDUSSCGKSA-N 463.503 3.424 0 40 JGAB O=C(NCc1nnc2n1CCCCC2)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 13011141 CNAQRKOOIGAEJY-UHFFFAOYSA-N 486.425 3.028 0 40 JGAB Cc1nc2sc(C(=O)OCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)c(C)c2c(=O)[nH]1 13109229 HMMVGSNYJAMCTD-INIZCTEOSA-N 483.546 3.283 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)c2ccccc2O1 13121203 GUUHSCWHHOQHNG-AOYPEHQESA-N 484.556 3.387 0 40 JGAB Cc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1 13146249 XTBRBZWTZCBAAP-NRFANRHFSA-N 476.529 3.409 0 40 JGAB O=S(=O)(c1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13150684 RAYOCXLKYYQZGS-INIZCTEOSA-N 484.969 3.197 0 40 JGAB CC(C)[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498804 WKCBGESCPVLTRQ-XMMPIXPASA-N 496.612 3.373 0 40 JGAB Cc1cc(N2CCN(C(=O)c3ccc4nc(NS(C)(=O)=O)sc4c3)CC2)nc2ccccc12 13689509 ISBXRNPDSVUHQK-UHFFFAOYSA-N 481.603 3.487 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)s1 14249692 JMIWVNCOSQBOQS-UHFFFAOYSA-N 491.591 3.300 0 40 JGAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)[C@H](Sc2ccccc2)c2ccccc2)CC1 14850039 HHBKHWAWDAKGOE-LJQANCHMSA-N 489.644 3.111 0 40 JGAB CC[C@@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Br)cc1 15740292 AHXCLUZSYBGYOF-MRXNPFEDSA-N 450.358 3.145 0 40 JGAB O=C(O[C@H]1CO[C@H]2O[C@@H]1[C@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)c1ccccc1 15974385 FMCHPGHMRFAHGH-NHEZYTHKSA-N 474.465 3.418 0 40 JGAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)C1=O 16694649 SRUURYGZPOGSHZ-GOSISDBHSA-N 451.961 3.143 0 40 JGAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(CCCCC(=O)NC(C)C)c(=O)c2ccccc21 16840220 RUJWEPAQRHTXMF-UHFFFAOYSA-N 484.984 3.459 0 40 JGAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)Cc2ccc(F)cc2)c2cccnc2)ccc1F 19797376 HLQOLEVVHFCHEI-NRFANRHFSA-N 466.531 3.303 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccnc2)CCC3)cc1 19819229 NTOJZSWDELLTME-UHFFFAOYSA-N 450.520 3.434 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20455259 TZJWLMZLQHPMPZ-QHCPKHFHSA-N 466.607 3.163 0 40 JGAB O=C(O)COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 20479452 LJPHILJUFXPTNI-DNVJHFABSA-N 462.433 3.340 0 40 JGAB CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20567209 KDSKQPRUCKOGCE-IMIIHFCZSA-N 460.509 3.070 0 40 JGAB CC(C)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N[C@H]1CCS(=O)(=O)C1 20746124 KHAUTTCLAJJPLI-IBGZPJMESA-N 469.559 3.483 0 40 JGAB C[C@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(F)cc1)N(C)C 22831134 QOOAQDHPRUFNAJ-GOSISDBHSA-N 468.602 3.470 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 24573184 HTABDFWDAAHPME-CJVCNUQRSA-N 461.606 3.437 0 40 JGAB Cc1ccc(CNC(=O)c2nnc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)s2)cc1 24754483 GTIVZQNWZQOYND-VWLOTQADSA-N 475.574 3.232 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccn(COc2ccccc2)n1 27971826 PIXQWXMRGUKUGF-UHFFFAOYSA-N 455.521 3.429 0 40 JGAB CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[C@@H](c2ccccc2)C1 30029743 KQLIAUIOHFERPV-RUZDIDTESA-N 467.635 3.091 0 40 JGAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)c1 31521397 DVDKWASMIILGFN-LJQANCHMSA-N 476.533 3.341 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)c(=O)[nH]c1=O 32879159 ISUULOAUCGXDHG-UHFFFAOYSA-N 482.560 3.179 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 32966811 XRUZHEAUSRIHQG-OAQYLSRUSA-N 466.559 3.176 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1ccc(C)cc12 33014255 NPNAOUFLYNZZKC-XMMPIXPASA-N 466.563 3.274 0 40 JGAB CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2ccccc2F)CC1 33308895 XLKLYGGQIBKTAW-UHFFFAOYSA-N 457.575 3.182 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccc(OC[C@H]2CCCO2)cc1 33475725 QFKUVZDGDPLEOH-CVNFFVDQSA-N 453.520 3.106 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 34868786 WKYRGINHWHAMES-NWFVXXGESA-N 455.436 3.445 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(O[C@H](C)C(=O)OC)ccc4ccccc34)C2=O)o1 35084962 WBYLAWLOAGPMTO-VCRXTVNUSA-N 478.457 3.253 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1 38487383 RWWMUXKGBXROMG-UHFFFAOYSA-N 460.881 3.305 0 40 JGAB CCS(=O)(=O)N(C)CCCNC(=O)c1ccccc1C(=O)c1ccc(Br)cc1 40094800 MPBKCGHUMOBUNQ-UHFFFAOYSA-N 467.385 3.082 0 40 JGAB NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cccc(Nc3nc4ccccc4s3)c2)c1 40156329 SDHKTJCHQQEWKZ-UHFFFAOYSA-N 460.562 3.488 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1 41086113 VEOFQZBESWFXQH-UHFFFAOYSA-N 454.493 3.211 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44857306 XTVZBAKYLBVTIZ-UHFFFAOYSA-N 466.003 3.027 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945654 UJVGYXSYWXHIBW-JOCHJYFZSA-N 484.959 3.368 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(I)cc1)O2 64988516 MELQLDVYBXJHDO-KRWDZBQOSA-N 486.331 3.155 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21 67673504 ZLJZHOHSSZUGPJ-UHFFFAOYSA-N 483.933 3.352 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1 71772526 QXNFKELGDVLQTN-KRWDZBQOSA-N 468.579 3.161 0 40 JGAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)[C@H]1CO 72321214 UBOAWOBPIMLWKX-DENIHFKCSA-N 473.501 3.443 0 40 JGAB biogenic,in-vitro CC(C)Oc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 216272571 AXFCEQMCNIDBQH-UHFFFAOYSA-N 455.374 3.319 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)cc2)CC1 222662937 UKFMHEZAAZNJFM-QGZVFWFLSA-N 474.579 3.376 0 40 JGAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222746356 QZZSRPDNDOGMKZ-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224667855 ITKUNFSOJIMKQB-IBGZPJMESA-N 477.602 3.314 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224873420 OYXJDOUCXQFBTJ-LJQANCHMSA-N 477.602 3.315 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225184232 FZJQXVFWMQVVJP-LJQANCHMSA-N 491.629 3.488 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NC(C)=O 225422141 DKWUBYCSLMWILC-UHFFFAOYSA-N 483.637 3.342 0 40 JGAB COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1cccnc1 226338881 PFTXXUCBPPUWKM-SNAWJCMRSA-N 450.236 3.409 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)Cn2cccn2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257255247 KGTCQJDPUAAMED-HTDNTCHWSA-N 488.510 3.100 0 40 JGAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCn2nc(O)ccc2=O)n1 257320842 VYVDSTZOBVJETL-IBGZPJMESA-N 482.972 3.269 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 260906965 FKVDKYYBULKVIR-UXHICEINSA-N 459.612 3.093 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C2CCCCC2)cc1 408618807 FZNFEJUNKACAAL-UHFFFAOYSA-N 459.568 3.146 0 40 JGAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1Cl 408704163 YCCGYWADWGOUKU-UHFFFAOYSA-N 452.916 3.172 0 40 JGAB Cc1cc(I)ccc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 408705397 DXDLWXLSELAIKY-UHFFFAOYSA-N 488.347 3.009 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1 409153256 MHXNUSKCNONSRH-MRXNPFEDSA-N 483.594 3.201 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@H](C)NC(=O)c1ccccc1 409340840 BHJBOFJWJNMOKH-HNNXBMFYSA-N 467.551 3.306 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc12 1224953 FJDOLSKOFWLDLA-YADARESESA-N 456.550 3.463 0 40 JGAB CCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 2376101 FZWUQKHNAGAFSC-UHFFFAOYSA-N 471.604 3.406 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 2661052 LFFJPZSHHAYKHV-XMMPIXPASA-N 495.576 3.417 0 40 JGAB COc1ccc(CNC(=O)CCn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)cc1 2687542 SASDVCISUVAOID-UHFFFAOYSA-N 467.522 3.127 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)CC2)cc1 3348438 JCSBXOCZXFTXRH-UHFFFAOYSA-N 497.646 3.078 0 40 JGAB NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 3398954 AGGOEUXJJSZAQC-JLHYYAGUSA-N 467.485 3.228 0 40 JGAB aggregator Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)cc(=O)oc2c1 3518596 HOQYPAMEOHLVNS-UHFFFAOYSA-N 470.547 3.309 0 40 JGAB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccncc4)c(=O)n2C3)cc1 4259102 YUCWZLSSAPGPCS-FXAWDEMLSA-N 471.517 3.349 0 40 JGAB biogenic,in-vitro CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H]1CCOC1=O 6270660 QWKNMTHSONBRGC-MRXNPFEDSA-N 484.324 3.121 0 40 JGAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 8915885 OMXYUQZFXFHEQK-IIBYNOLFSA-N 453.516 3.314 0 40 JGAB O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 8997525 BEXWSKNRHHXTRK-YWEHKCAJSA-N 466.541 3.203 0 40 JGAB aggregator O=S(=O)(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(C2CCCCC2)cc1 9113587 FAEOFRPODLIGSW-UHFFFAOYSA-N 484.665 3.295 0 40 JGAB COC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2cc(F)ccc2F)CC1 9126624 LHIWPIZUTSPYIZ-UHFFFAOYSA-N 462.478 3.098 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CSCc1c(C)noc1C 9317461 LWDYNXBRBBPJCU-UHFFFAOYSA-N 495.623 3.190 0 40 JGAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)nnc12 9431475 BEYFDSDCLMAHBW-HNNXBMFYSA-N 481.578 3.487 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c1 9442728 JZYZOVFBVZCKLB-UHFFFAOYSA-N 464.849 3.405 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)NCc1ccc2c(c1)OCO2 9536189 HZRAWIWDSHMSIY-GOSISDBHSA-N 470.526 3.400 0 40 JGAB COc1ccc(NC(=O)CCn2ncc(=O)c3ccccc32)cc1NS(=O)(=O)c1ccc(F)cc1 9604404 GCWZNCQLMGYQLV-UHFFFAOYSA-N 496.520 3.374 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9744674 OUHFUZFWRYVINC-HXUWFJFHSA-N 478.014 3.014 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)CC2=O)cc1OC 9751036 XYJIEZXWFXACEF-GOEBONIOSA-N 485.606 3.019 0 40 JGAB CCN(CC)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1 12545357 RAIYKJSVVORNPQ-QFIPXVFZSA-N 461.584 3.246 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](CC(C)C)N3CCOCC3)cc2)cc1 12560659 UDVFXOJPWULYAZ-JOCHJYFZSA-N 489.638 3.363 0 40 JGAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1 12884154 HVAOJBHJPLHDQB-WZOJCFFYSA-N 469.623 3.074 0 40 JGAB biogenic COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCc3nncn3C)c2)cc1 12936754 IJHOLZWCAAMGGH-UHFFFAOYSA-N 491.573 3.149 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C 13028497 XDDCQKCLGVENFB-AUUYWEPGSA-N 465.535 3.184 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503043 NYWIXSKNUCVPJD-FQEVSTJZSA-N 495.667 3.147 0 40 JGAB COc1ccc([C@@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3F)CC2)cc1OC 13505086 HRPOHACBYOVETQ-DEOSSOPVSA-N 478.528 3.382 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2cccc(OC)c2O)cc1 13576268 DVLKKRRYOBURNW-DEOSSOPVSA-N 491.544 3.283 0 40 JGAB NS(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Nc4ccccc4)cc3)C2=O)cc1 13578915 RPSKOMBSEAZFHC-FQEVSTJZSA-N 496.570 3.402 0 40 JGAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 13814842 NNOLMORTMLJTPP-IQXSCUCBSA-N 471.488 3.007 0 40 JGAB O=C(N[C@@H]1CCSc2c(F)cccc21)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14199415 NREIEIFDXBFLBK-RDTXWAMCSA-N 459.568 3.340 0 40 JGAB NS(=O)(=O)N1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1 14248972 MNLSDQDYSXRAMF-ZHACJKMWSA-N 455.609 3.066 0 40 JGAB CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 15674290 IKMKMQHVFAMTLJ-QAPCUYQASA-N 483.468 3.347 0 40 JGAB biogenic,in-vitro Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2)CC3)ccc1F 15780655 IYIBDPHMJODDSV-UHFFFAOYSA-N 452.935 3.441 0 40 JGAB C[C@H]1Oc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc2N(C)C1=O 19796696 WYTDVLFRTCLMMI-CYBMUJFWSA-N 476.514 3.179 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20013644 WVQYBRNAVQOLDL-UHFFFAOYSA-N 462.549 3.346 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4F)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 20150721 NZMSDFCXJRXTFS-AIFLQVKLSA-N 486.565 3.339 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(C)cc1 20674525 VRLXJTZEGHEUSK-NHCUHLMSSA-N 454.958 3.177 0 40 JGAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)c3ccc(CCNS(C)(=O)=O)s3)c2C)n1 21762210 ZWEJNLYOZWTMRL-UHFFFAOYSA-N 481.621 3.052 0 40 JGAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)nc3s2)c1 21884539 RTPBOCSSUFHHSW-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1 22989863 KSEHWRJZLDBRDF-UHFFFAOYSA-N 452.458 3.478 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)nc1 23216708 KGQZOGFVINILCR-UHFFFAOYSA-N 486.925 3.090 0 40 JGAB O=C(CN1CCN(C[C@H](O)COc2ccc(Oc3ccccc3)cc2)CC1)Nc1ccccc1 23674006 AFKYKCGFOLKUSA-QHCPKHFHSA-N 461.562 3.475 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)C(=O)N(CC(C)C)C1=O)CC2 23873200 UJBRSMQTAFARSY-QFIPXVFZSA-N 451.523 3.056 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 27556838 PAMMFJAVNDZGJB-FPTDNZKUSA-N 459.568 3.191 0 40 JGAB CC(C)[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc2c(c1)OCCCO2 32889802 CANPTEKLLNUFGJ-QFIPXVFZSA-N 461.584 3.295 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H](C)Oc1ccc3c(c1)CCC3)n2CCC 40093040 KYHDXUORZQQKNJ-MRXNPFEDSA-N 468.554 3.096 0 40 JGAB COc1ccc(-c2nc(C(=O)Nc3ccc(N4CCC[C@@H](C(N)=O)C4)nc3)cs2)cc1OC 40105191 JWBTUECHVOUMKI-OAHLLOKOSA-N 467.551 3.176 0 40 JGAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 40159669 LVDFWCAULQUEOH-UHFFFAOYSA-N 451.957 3.103 0 40 JGAB COc1cc(C(=O)Nn2ccc3c(cnc4c(-c5ccc(F)cc5)cnn43)c2=O)cc(OC)c1OC 40396656 PYPGYFQTTYCEGO-UHFFFAOYSA-N 489.463 3.260 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1ccc(F)cc1 41089554 RRXLHBZXZTZMHP-UHFFFAOYSA-N 481.436 3.118 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1Cl 44950089 RUHGUIPXPOMDRV-OAHLLOKOSA-N 476.986 3.314 0 40 JGAB O=C(CN1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1)Nc1ccccc1 45773995 BHVPAAVSJCCNPF-UHFFFAOYSA-N 459.575 3.408 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945754 UBWBKZSQBGAYFC-HSZRJFAPSA-N 498.986 3.411 0 40 JGAB NC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67292334 FQHOQFKPKZUXIV-LYYOGKFUSA-N 470.323 3.435 0 40 JGAB COc1ccc2c(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cc(=O)oc2c1 89467122 MPZVRZSFGLJZCE-UHFFFAOYSA-N 493.379 3.071 0 40 JGAB Cc1cc(C)n(C)c(=O)c1C(=O)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1 96116438 OUUYIXNXNWCYRP-RBBKRZOGSA-N 450.583 3.249 0 40 JGAB biogenic O=C(NCCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 97133622 AVJBHGLDMGCWDH-BVSLBCMMSA-N 470.591 3.139 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OS(=O)(=O)c1ccccc1 106746722 FJKOSVXHTXQXOV-UNOMPAQXSA-N 491.543 3.451 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 197712338 DOHSJLGWKUNURG-IBGZPJMESA-N 467.551 3.371 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222865049 XMBBHYDIDBPAQV-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222961861 XUQNFSWPQKAROX-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1OC 223032243 CEYASKLTKWXOSA-RUZDIDTESA-N 490.600 3.385 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224052316 DPRRLSYMPLIVTI-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NCC(C)C 224136630 YAZSKMFVMWWDPR-FQEVSTJZSA-N 499.633 3.109 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225112064 JTXIEZQRHBPMPI-QFIPXVFZSA-N 459.612 3.095 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 225508680 YJDCTMCLHPIHAU-MOHJPFBDSA-N 460.534 3.450 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(C(F)(F)F)cc1 225762751 JQWQWFMHORQRME-UHFFFAOYSA-N 472.485 3.306 0 40 JGAB CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@@H]4[C@H](C3)[C@@H](c3ccc(F)cc3)CN4C(C)=O)ccc21 257207529 BIEPMPIZUKANPI-DNVJHFABSA-N 494.567 3.419 0 40 JGAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccnc(N3CCOCC3)c2)n1 257314146 UVNQGCULUHTIIJ-OAQYLSRUSA-N 462.529 3.464 0 40 JGAB COc1ccc2c(c1)[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)CC(C)(C)O2 260845673 VTFMBUPXLMMIJA-MGPUTAFESA-N 462.568 3.277 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(C)(=O)=O 408620217 NKXRGXXIUZXTEN-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CC(=O)Nc2ccccc21)c1ccc(Oc2ccccc2)cc1 408627787 PUECKQDMNYHACN-UHFFFAOYSA-N 451.504 3.230 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 409003134 DVBYOAXSAWOKJI-UHFFFAOYSA-N 490.578 3.453 0 40 JGAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc(OC)c1OC 409093100 XKQUJQKDWREURO-UHFFFAOYSA-N 455.511 3.162 0 40 JGAB C[C@]1(c2ccc(NC(=O)c3nnn(-c4cccc(C(F)(F)F)c4)c3C3CC3)cc2)NC(=O)NC1=O 523323980 BBSSWWQTMDCTAY-JOCHJYFZSA-N 484.438 3.470 0 40 JGAB COCc1cccc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 643557286 UTYPGWVQKBCAJF-HHHXNRCGSA-N 466.578 3.308 0 40 JGAB CCN1CCC[C@H]1CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2 643570736 JOEFMUUGZIEUMQ-QFIPXVFZSA-N 472.674 3.428 0 40 JGAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2c(C)noc2C)Cc2ccccc21 643579460 ACLKBQZUARJCBH-UHFFFAOYSA-N 482.625 3.490 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(Cl)cc1)C2 1549167985 SDSQMSPUSRIHJK-QHCPKHFHSA-N 467.997 3.401 0 40 JGAB O=C1NCC=CCC2(CCN(C(=O)c3cscn3)CC2)C(=O)N2CCC[C@@H]2COc2ccccc21 2037819022 GCYUFBKSDIOYHN-LJQANCHMSA-N 494.617 3.125 0 40 JGAB CCN1CCC(C(=O)NC2CCCC2)(N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)CC1 800177 HKGZOBUNTTZQFK-UHFFFAOYSA-N 494.665 3.435 0 40 JGAB COc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccccc2Cl)ccc1-n1cnnn1 934248 WXGNOIJSLJCZPK-UHFFFAOYSA-N 470.942 3.110 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)NCc1ccco1 3220933 HHQFBZLIGDMFSP-UHFFFAOYSA-N 488.949 3.153 0 40 JGAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6134599 YWTFJFYJMMLRLY-SFHVURJKSA-N 473.530 3.107 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 8601884 LQGKFCWYHSAMMW-LJQANCHMSA-N 457.476 3.060 0 40 JGAB CCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(F)c(F)c1F 8708532 DZDXDXRRMHALBE-UHFFFAOYSA-N 464.488 3.230 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 8774354 NSNSVFDTRGKTID-UHFFFAOYSA-N 491.573 3.291 0 40 JGAB CCOC(=O)C1=C(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)NC(=O)N[C@@H]1C 8826004 GCJNBLPISRHCRB-SECBINFHSA-N 462.578 3.324 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCn3ncc(=O)c4ccccc43)c2)cc1 9203777 YIMGQAMWDLCZCV-UHFFFAOYSA-N 478.530 3.235 0 40 JGAB C[C@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)c1nc2ccccc2c(=O)[nH]1 9304245 LPTDTOOYWJWBKN-ZDUSSCGKSA-N 452.515 3.017 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1 9412453 YTSBLPQFBKDMGL-UHFFFAOYSA-N 487.969 3.291 0 40 JGAB COc1ccccc1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 9417563 DFUXCFIEUDOGCK-UHFFFAOYSA-N 483.546 3.245 0 40 JGAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1cc(Cl)ccc1-n1cncn1 9481342 UAKASABTTCMPAX-GFCCVEGCSA-N 451.965 3.094 0 40 JGAB COc1ccc(CN2C(SCCCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9485463 TXERJNZRCSFHMJ-PMACEKPBSA-N 460.621 3.407 0 40 JGAB Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1F 9646948 QSUPHFWWPBDEMC-UHFFFAOYSA-N 476.393 3.174 0 40 JGAB COc1cc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(OC)cc1NC(=O)c1ccccc1 9666508 HHZKCAHJVPKNTP-UHFFFAOYSA-N 458.474 3.455 0 40 JGAB CCn1c(S[C@H](C)C(=O)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9670072 KXANNAWCRDVGFC-MRXNPFEDSA-N 459.593 3.441 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9713797 APSCMCIQSXCZDI-LJQANCHMSA-N 474.583 3.201 0 40 JGAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(OC)c1 9780034 JRMOSFLDPJQZSW-QFIPXVFZSA-N 473.595 3.264 0 40 JGAB O=C(CCN1C(=O)COc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9874967 VVMCLBMRCUGSIZ-UHFFFAOYSA-N 457.552 3.006 0 40 JGAB CCOc1ccc(NC(SCC(=O)N2[C@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973217 UBLFDGVOLOAGOI-HZPDHXFCSA-N 488.610 3.282 0 40 JGAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc21 10050397 SKKTXVPERNFVCU-QHCPKHFHSA-N 494.544 3.427 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)c2)cc1 10333110 WPOPJYAYRSNJJU-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908675 BFXQIGKYDJMEOM-UHFFFAOYSA-N 472.476 3.453 0 40 JGAB CN(C)c1nc(N)nc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)n1 11246889 NNRLBUUNMWHVEW-UHFFFAOYSA-N 452.613 3.299 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(Br)c5)CC4)ncnc32)cc1 11665804 PCKZSPDCGIMONJ-UHFFFAOYSA-N 478.354 3.244 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12497994 WBQSTAIPJKTBOG-IMIIHFCZSA-N 490.537 3.038 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3C[C@H](C)O[C@@H](C)C3)c2)cc1 12605841 HBEKWBVPBKWICT-OALUTQOASA-N 475.611 3.115 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)C[C@H]2CCCO2)cc1)N1CCCCCC1 12637252 XPGRYRFGDFNVCM-HXUWFJFHSA-N 482.624 3.214 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1 12865897 LYPAOTJIFZHGBM-SNQZOLJRSA-N 474.579 3.388 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N(C)CC(=O)Nc3cccc4ccccc34)CC2=O)c(OC)c1 12886520 QVYWSMFNRUOKKB-GOSISDBHSA-N 461.518 3.307 0 40 JGAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 12924976 PYMKYJVZKHRDPN-AREMUKBSSA-N 450.579 3.394 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(OC(F)(F)F)cc1 12979430 DWSDVVLRXALJQO-UHFFFAOYSA-N 499.467 3.306 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12991128 FJMYUNVGFNILNG-CRNOUDEUSA-N 489.041 3.075 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2)C1 13075309 NZIFNXUWNUFENP-CALCHBBNSA-N 461.559 3.203 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(C(=O)Nc2ccccc2)CC1 13130025 VHTWQDZEQWVUOQ-HSZRJFAPSA-N 454.546 3.259 0 40 JGAB CC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)ccc1C 13496188 PYRSCTAKERYVJH-UHFFFAOYSA-N 475.552 3.106 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500292 LCDSPGRPQDAAAV-OAQYLSRUSA-N 456.591 3.250 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc4nnc(C(F)(F)F)n4n3)o2)c1 14239839 MYYAIOKFQICWOL-UHFFFAOYSA-N 499.500 3.375 0 40 JGAB COc1ccc(-c2nn(CN3CCN(c4ccccn4)CC3)c(=S)n2C[C@H]2CCCO2)cc1 14242261 WUQNBNGQMLNXBR-OAQYLSRUSA-N 466.611 3.443 0 40 JGAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cc1 15669637 KHZXUFDEUFGBTA-UHFFFAOYSA-N 450.495 3.179 0 40 JGAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C)sc4n3)cc2)cc1 15771379 GVRZSRJQVHQBGV-UHFFFAOYSA-N 464.503 3.467 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1OC 17298663 MSOHQCNGFPMZHA-UHFFFAOYSA-N 460.596 3.346 0 40 JGAB O=C1C[C@H](c2ccc(OCCCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 18114358 CWUSQJVETOQIJN-DHIUTWEWSA-N 478.545 3.355 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1)N1CCN(c2ccccc2F)CC1 19859810 BAZBPGUBFLJJLX-SFHVURJKSA-N 480.005 3.370 0 40 JGAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)n2)C1 22296197 OLXKUDJVMSNWNS-QKLQHJQFSA-N 492.667 3.331 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22458806 UWLVQEMHTNNFQT-AWEZNQCLSA-N 496.969 3.183 0 40 JGAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nc(CN3CCOCC3)cs2)cc1 22701791 XIADDGKOQVTXAU-UHFFFAOYSA-N 474.612 3.324 0 40 JGAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(Cl)c(Cl)c1 22909155 FJEVPCMUGNQGQL-UHFFFAOYSA-N 497.448 3.492 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12 23125476 UICUYQWJFQEBAP-UHFFFAOYSA-N 471.920 3.200 0 40 JGAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25009698 WNJVAXCODYYCKH-UHFFFAOYSA-N 460.943 3.110 0 40 JGAB CCOc1cc(/C=C/C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc(Cl)c1OC 27130182 KWYXHHAGTZZYLO-MDZDMXLPSA-N 471.985 3.221 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1cccs1 27343058 HXNXIDYAWKEKPH-JOCHJYFZSA-N 470.595 3.140 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(I)cc3)cc2)n1 30864921 FRZOOVHQNWRBJW-UHFFFAOYSA-N 494.314 3.443 0 40 JGAB CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)N[C@H](C)CCCC(C)C 32123773 FUCNNUVBXAFGMO-RHGYRFJNSA-N 488.629 3.276 0 40 JGAB biogenic COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)Cc2cc(C(C)=O)ccc2OC)CC1 32882111 LZXCPVZEADPZPQ-HSZRJFAPSA-N 458.942 3.152 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(C)n([C@H](C)C(=O)OC)c4ccccc34)C2=O)o1 33645368 QFHMIYMLHWQYOZ-JVVDOCDTSA-N 465.462 3.156 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)c1 33923570 ULJJPJQUJPEHNW-ZXNZYJFHSA-N 454.910 3.192 0 40 JGAB CCN(C(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1)c1nc2ccccc2s1 40072538 RPIIZHZHJJLXFJ-OAHLLOKOSA-N 483.546 3.263 0 40 JGAB Cc1ccc(NS(=O)(=O)c2c(Cl)nc3ccccn23)cc1S(=O)(=O)N1CCCCC1 40150893 SHBXQZMQHXDRER-UHFFFAOYSA-N 468.988 3.272 0 40 JGAB Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c1C 40477169 DGIXOPZXVFPKOI-UHFFFAOYSA-N 456.428 3.311 0 40 JGAB COc1ccc(CNC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1 49009195 LOIRVGVRDWLJLO-UHFFFAOYSA-N 469.954 3.162 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2I)c1 57316142 FSPAIZXYZJWLBA-UHFFFAOYSA-N 479.318 3.082 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)(F)F)cc2)C1=O 62620752 NNVDCOARDZZKRU-IBGZPJMESA-N 485.440 3.229 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(Cc4ccccc4)CC3)c2=O)cc1C 67218012 QLXJYUZBAZIPTB-UHFFFAOYSA-N 488.613 3.175 0 40 JGAB CCc1ccc(C(=O)NC2CCN(C(=O)[C@H]3CC(=O)N(Cc4ccc(OC)cc4)C3)CC2)cc1 67245003 GKUNIRBQKHAJAA-QFIPXVFZSA-N 463.578 3.027 0 40 JGAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)c2C)c(Br)c1 67322549 IHKZBNDXLZEEGX-UHFFFAOYSA-N 486.326 3.320 0 40 JGAB CCOC(=O)C[C@H](c1ccc(OCc2c(C)noc2C)c(OC)c1)c1oc(CO)cc(=O)c1O 71286620 UCGHUUNOWMOEFF-QGZVFWFLSA-N 473.478 3.115 0 40 JGAB COc1cccc(-c2ccc3nc(C4CCN(S(=O)(=O)CC(F)(F)F)CC4)nn3c2)c1OC 96267320 KEXLPHNQVQJREA-UHFFFAOYSA-N 484.500 3.485 0 40 JGAB C[C@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)NC1CCCCC1 100430970 PCLFXUCTBIBBOH-RMCJQMDASA-N 492.620 3.025 0 40 JGAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cccc(NC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)n1)OC2=O 101733267 LBALLYYZMFFFMB-OQQNJPJOSA-N 469.538 3.202 0 40 JGAB CCn1c(S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(S(N)(=O)=O)ccc21 103339957 RZCWBRNFNXYRRQ-PFFSRIRZSA-N 450.630 3.125 0 40 JGAB COc1cccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCCC2)c1 105532595 JPBGWVGHQDUWQI-BXKMTCNYSA-N 457.596 3.108 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1nnc(C)s1)C2=O 139154079 GEYOAXAXHQTIKH-UHFFFAOYSA-N 450.476 3.005 0 40 JGAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)n1-c1cccnc1 223176970 WIBFCIIJFIBUNE-RPWUZVMVSA-N 462.623 3.271 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 224373507 IKVHKSFKTGREFJ-UHFFFAOYSA-N 466.625 3.144 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225062363 QFZHIBMMBQOYFH-CQSZACIVSA-N 483.999 3.445 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225448089 QCQGYFMNAAAEOO-WOJBJXKFSA-N 463.578 3.437 0 40 JGAB O=C(c1ccc(F)cc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225477597 JQVBVNOTHSZPRB-UHFFFAOYSA-N 481.597 3.123 0 40 JGAB biogenic,in-vitro COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655416 IIGBKPREBSVLPT-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225706062 CZMFGQXIVJLRRE-QHCPKHFHSA-N 473.639 3.401 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225814986 ZLTQDDAOLJIPKN-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 248059408 CQUWUNJXPABNAW-SJLPKXTDSA-N 494.013 3.350 0 40 JGAB CN1CCN(c2ccc(NC(=O)c3cc([C@@H]4CCN(C(=O)c5ccc(F)cc5)C4)n[nH]3)cc2)CC1 257223351 DWYIKLSFQBCSOM-LJQANCHMSA-N 476.556 3.183 0 40 JGAB O=C(C[C@H]1CN(C(=O)CCc2ccccc2F)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257271389 MYBNVECWCWGYNX-RDPSFJRHSA-N 472.532 3.442 0 40 JGAB COCc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1C1CCN(C(=O)c2cnc(C)cn2)CC1 257320504 VXCXIZDNIICTSB-QHCPKHFHSA-N 490.608 3.215 0 40 JGAB NC(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3ccnc(Cc4ccccc4F)c3)ccnc12 257344419 ZXCRBUMCGNNQQA-OAQYLSRUSA-N 458.497 3.321 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 260950222 SCFVBXXOHZZCMP-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260967119 LUXVGBHGPMQSMO-SFTDATJTSA-N 473.639 3.256 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)cc1Cl 408561106 QRAARMHQPJSEJE-UHFFFAOYSA-N 450.900 3.438 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)c1 408661363 MMZOBQRIESDYFG-FJFAMUBHSA-N 474.557 3.428 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OCC 408700721 KVOOUJLGCHLFOF-UHFFFAOYSA-N 485.528 3.365 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408701853 HENSMSQBOXRXGS-UHFFFAOYSA-N 491.997 3.239 0 40 JGAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 408974055 WOGWLBRSNTUOQY-UHFFFAOYSA-N 453.358 3.497 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(C)c2=S)c1 409170808 XHTUFZGPXBNHSV-UHFFFAOYSA-N 481.578 3.395 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(C(=O)NCc3ccccc3)cc1)CC(=O)N2 524735239 KKLFPIXHSKHLPT-LJQANCHMSA-N 478.516 3.251 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)Cc2ccccc2C(F)(F)F)sc(C(N)=O)c1C 580342421 WJVZRHCLJZCVDM-UHFFFAOYSA-N 457.474 3.421 0 40 JGAB Cc1nc(C)c(CC(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)s1 643567212 VDMIKMCYFZWSSP-UHFFFAOYSA-N 466.563 3.483 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 1380909 QETOSKFACAUVHS-MMUXUBNZSA-N 471.573 3.408 0 40 JGAB COC(=O)c1cccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)c1 2887907 ZHMXFVOHJISAMS-UHFFFAOYSA-N 462.487 3.356 0 40 JGAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(S(=O)(=O)NCc2ccco2)c1 8709573 PGZTUVFHVYTUFK-UHFFFAOYSA-N 481.574 3.314 0 40 JGAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1OC 8918533 GYGFEEPVXOTXAG-BKMJKUGQSA-N 499.571 3.157 0 40 JGAB biogenic O=C(CCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 9390556 HHXVUXJSJBTTLS-UHFFFAOYSA-N 487.574 3.455 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c(OC)c1 9519208 DLSWRMVBQGDXFQ-UHFFFAOYSA-N 499.930 3.297 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)CC1 9544990 QTNJUQGIFBWRFR-NRFANRHFSA-N 452.507 3.464 0 40 JGAB O=C(NCc1ccccc1Cl)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 9609796 IXLIUQRTVUYCCV-UHFFFAOYSA-N 456.911 3.240 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9619630 FGSOIPUNHVQRQN-OAQYLSRUSA-N 459.587 3.139 0 40 JGAB CC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 9629923 VYPRZFBOCDMZSY-UHFFFAOYSA-N 470.016 3.069 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CCC2 9634229 GQIMFGCWFDNKLJ-INIZCTEOSA-N 474.560 3.398 0 40 JGAB Cn1c(=O)c2ccccc2n2c(COC(=O)COc3ccc4oc5c(c4c3)CCCC5)nnc12 9711923 PGMRWNBMKZSAFK-UHFFFAOYSA-N 458.474 3.328 0 40 JGAB O=C(N[C@H](CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1)c1ccccc1 9727685 FIVXFHRHDROFMB-RUZDIDTESA-N 491.613 3.222 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1 9747674 HZKYKRNOPKQKGW-SFHVURJKSA-N 467.950 3.167 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 9863372 KKNITMQXLNDWPA-FQRUVTKNSA-N 463.534 3.369 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1 9884661 SKDHUNLLQWOMMR-UHFFFAOYSA-N 486.590 3.330 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1ccc(C)cc12 9925793 ZYOPUDNHOCPRTB-XMMPIXPASA-N 466.563 3.484 0 40 JGAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 9963854 IVONZBKTSPLPQD-QGZVFWFLSA-N 483.594 3.359 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c1 10021703 XLXAOHJNWBWZFP-XVNBXDOJSA-N 462.705 3.294 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 10450138 RBPOEQSLSRYAIE-UHFFFAOYSA-N 463.575 3.022 0 40 JGAB CCOC(=O)Nc1ccc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3cccs3)NC(=O)N2)cc1 10703727 VYLZINCWUQNWKZ-GOSISDBHSA-N 473.507 3.345 0 40 JGAB COCCCN(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)cc1 11055050 PGCYAJMZTZVIOV-UHFFFAOYSA-N 485.400 3.432 0 40 JGAB CN(CCCC(=O)Nc1nc2cc3c(cc2s1)OCCO3)S(=O)(=O)c1ccc(F)cc1 11751844 COMAHOVQODWOHX-UHFFFAOYSA-N 465.528 3.246 0 40 JGAB COc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(C)cc2)cc1OC 11758454 JKFBYZHVROQMIJ-UHFFFAOYSA-N 450.524 3.326 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1 12140729 BGWVQFXIJXKZRH-UHFFFAOYSA-N 468.469 3.496 0 40 JGAB COC(=O)c1ccc2c(=O)n(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=S)[nH]c2c1 12415798 HTWXZLGOEPSIKP-UHFFFAOYSA-N 486.981 3.156 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(C(F)(F)F)c3)n2)o1 12480547 ZLQLJHPCRNMHGR-UHFFFAOYSA-N 476.459 3.352 0 40 JGAB CC(C)c1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12540124 GNQLOMZENGJEBC-UHFFFAOYSA-N 487.622 3.449 0 40 JGAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 12905423 AFFWCPGEKKYPFD-HXUWFJFHSA-N 481.361 3.048 0 40 JGAB CC1(C)NC(=O)N(CCN(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2F)C1=O 12950445 MFKKXNULPPTMNV-UHFFFAOYSA-N 453.923 3.000 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccccc2OC)NC(C)=O)CC1 13085266 LMGXUZMEMYDMIU-QHCPKHFHSA-N 466.582 3.118 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1cc(F)ccc1F 13096588 JKQSCGVVZCBMPO-SECBINFHSA-N 467.277 3.120 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13164367 UXPCPRZPCQWTLA-OAQYLSRUSA-N 471.579 3.018 0 40 JGAB C[C@H](O)Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2ccc(Br)cc2c1=O 14095619 YVSXXMUDJOYCLM-LBPRGKRZSA-N 491.363 3.286 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)o2)cs1 14236554 NUAVBAYIIHERKG-HUUCEWRRSA-N 475.592 3.439 0 40 JGAB CN1CCN(c2ccc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)cn2)CC1 14521285 ZTMIIPHFKUQZCF-JOCHJYFZSA-N 488.617 3.356 0 40 JGAB Cc1sc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)N(C)C(=O)CO2 19796446 JSHBTQVHOJEUNM-GFCCVEGCSA-N 476.514 3.097 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 19833597 SUAUTOHHKABDNU-SRKIZSPNSA-N 484.961 3.079 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19940725 FXISVLYKOZEUTQ-BVAGGSTKSA-N 499.619 3.168 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1OC 20005782 ZEBXJFJVTATZFR-AVRDEDQJSA-N 498.601 3.479 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N[C@H](C)c1cccc(Br)c1 20022652 MXECNGYXUUWSAZ-CQSZACIVSA-N 455.374 3.264 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccccc1F 20042956 DYZBBGHMBYRFNB-UHFFFAOYSA-N 459.996 3.142 0 40 JGAB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc(OC)c1OC 20133804 WQJCSXAJOONYKL-HXUWFJFHSA-N 450.499 3.243 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2)cc1 20452950 GRSQRWAZYLFGMQ-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB CN(CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 20679808 MBFJEUQRGZJWMP-MRXNPFEDSA-N 453.358 3.299 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H](NS(=O)(=O)c3cccs3)C(C)C)n2)o1 22067543 YQKHXVREQITCKH-QGZVFWFLSA-N 482.609 3.042 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)c1C 22791842 LMPKVWXWLYSNCF-UHFFFAOYSA-N 477.609 3.015 0 40 JGAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4ccc(Cl)cc4)n3c2c1 23126400 NLXDCIRRWRTKJP-ZDUSSCGKSA-N 498.996 3.494 0 40 JGAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2nccn2C(F)F)CC1 24527758 SVZNNBINWZUXGY-UHFFFAOYSA-N 458.840 3.457 0 40 JGAB Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CCN(CCOc3ccccc3)CC2)c1O 24763316 KCRGGWLJUNSPCL-UHFFFAOYSA-N 499.567 3.334 0 40 JGAB O=C(N[C@@H](C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1 27161441 KDQLRZCTWOTSIW-XMMPIXPASA-N 495.576 3.220 0 40 JGAB Cc1nn(CCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1Br 27969298 KVQKRCYDTUCKJL-UHFFFAOYSA-N 457.375 3.304 0 40 JGAB COc1ccc(CN2CCN(C(=O)Cn3cc(C(C)=O)c4ccccc43)CC2)c(OC)c1OC 31810250 FZMAFIULMHLGNQ-UHFFFAOYSA-N 465.550 3.214 0 40 JGAB Cc1sc2nc(SCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc(N)c2c1C 31823012 DMJMKLLQXZBGIN-UHFFFAOYSA-N 480.637 3.082 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1 32882042 OKTPWSNEQBRUCK-QFIPXVFZSA-N 455.942 3.139 0 40 JGAB O=C(COc1ccccc1CNC(=O)c1ccc(COc2ccccc2)o1)NC[C@H]1CCCO1 40119478 RNQSKEUZKVFKPL-OAQYLSRUSA-N 464.518 3.463 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c1 57524324 BSMFIVQHCZDOFU-UHFFFAOYSA-N 462.535 3.256 0 40 JGAB O=C(Nc1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1)c1cc(=O)c2ccccc2o1 62001797 OICMMOJEUAGSFO-SJORKVTESA-N 454.486 3.226 0 40 JGAB biogenic COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCCc2ccc(Cl)cc2)c1=O 67205568 VUVBACQDKYXPGA-UHFFFAOYSA-N 483.977 3.294 0 40 JGAB COc1ccc(OC)c(CNC(=O)c2cnn(-c3ccc(-c4nc(C5CC5)no4)cn3)c2C)c1 71768668 CFDSRQJFALEHSF-UHFFFAOYSA-N 460.494 3.450 0 40 JGAB Cc1nc(CN2[C@@]3(CCN(C(=O)COc4ccccc4C)C3)c3ccccc3S2(=O)=O)cs1 96143215 USRMUUPUJSLJHU-XMMPIXPASA-N 483.615 3.471 0 40 JGAB C[C@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100164762 PZRKRIYAPBIAMG-GTKFZFAQSA-N 455.489 3.365 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/Nc3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 100964360 AMSNTHYRTYBWQZ-YMFQVDJJSA-N 483.977 3.482 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 104169913 CREKLQNYVJDFPW-ZBCONREDSA-N 481.508 3.454 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)cc1 105791405 CXKKVOSNNGRJLU-ZLNRFVROSA-N 498.668 3.014 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222507909 YVMDAOIHYRKVRT-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 222540158 MYTLOGPVMZNQEI-GOSISDBHSA-N 456.564 3.321 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc4ccccc4c3)ccc2Cl)CC1 222804927 ZGNDOFABNWCIHA-UHFFFAOYSA-N 457.983 3.359 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222984874 WCSDAFQEYDCQGK-OAQYLSRUSA-N 480.030 3.276 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCC1 223593080 YIVUXSVTMSVDTL-UHFFFAOYSA-N 470.551 3.110 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 223882046 ZOWCIUKETXQXFS-HNAYVOBHSA-N 487.043 3.474 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 224087427 KQJHVPAJRNWCAJ-NRFANRHFSA-N 485.650 3.280 0 40 JGAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225275631 HPFLXNZNXRECDF-IAGOWNOFSA-N 473.378 3.494 0 40 JGAB O=C(NCC1(c2ccccc2)CCOCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 225608442 RHZFNCCYGYNKIY-UHFFFAOYSA-N 474.598 3.232 0 40 JGAB CC(=O)NC1(CC(=O)N2CCC[C@@H](Cc3cc(Nc4cnccn4)ncn3)C2)CCCCC1 257208379 BLYNDMKGIKAYIR-IBGZPJMESA-N 451.575 3.020 0 40 JGAB COc1c(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c(C)nn1C 257228182 FSRWEIFVMCLOHX-RUZDIDTESA-N 491.032 3.443 0 40 JGAB O=C(C[C@H]1CN(C(=O)c2c(F)cccc2F)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257239227 HOMYBRMVPJQEJF-KKSFZXQISA-N 462.468 3.263 0 40 JGAB C[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260828899 FGZXDGWUXOTWGW-IRXDYDNUSA-N 458.580 3.369 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260978391 NRRSPXBCLRTOJP-OALUTQOASA-N 477.602 3.232 0 40 JGAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cccc1OC 408533159 PYPFNANQVZQRJD-WOJGMQOQSA-N 470.503 3.230 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(SC)c3)C2)cc1OC 408557695 HKPUANKIROVILD-HNNXBMFYSA-N 450.582 3.465 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1NC(=O)c1ccccc1 408627009 XGSFGKYECSOAQL-UHFFFAOYSA-N 493.585 3.483 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408638392 CBPCOWUQPJXUQM-IKTUDFLQSA-N 460.461 3.096 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408660387 LDBPSGDSGRCIQS-YKTUVVHCSA-N 480.904 3.456 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1 408669332 VZNGHMDXGYUXAZ-LURJTMIESA-N 495.102 3.763 0 40 JGAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409231361 CJAQRTPTZZOOCF-RQZCQDPDSA-N 489.322 3.411 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(OC)c2)C1=O 409245921 AXZOXVJYGVVDAE-CXUHLZMHSA-N 474.311 3.257 0 40 JGAB Cc1c(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cnn1C 659189 QBIGMORWCMRYED-KBXCAEBGSA-N 462.432 3.244 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc(Cl)cc1)n2CCc1ccccc1 827963 DLUQRAVVFPEMSF-UHFFFAOYSA-N 454.939 3.294 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccccc1 3248504 VEPDMRZZDQJLOW-UHFFFAOYSA-N 464.543 3.237 0 40 JGAB Cc1cc(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)no1 3671723 STKLYFVMIIAVNA-ZRDDSIGQSA-N 492.329 3.320 0 40 JGAB CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(OC)cc3)[C@H](O)CC[C@@H]2[C@]1(C)CO 4236551 UDTBHXDHMOVENA-BQFZYXLFSA-N 476.614 3.002 0 40 JGAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1 5541914 VFUJCGSMUUQBOA-ICLZECGLSA-N 453.535 3.055 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)cc1 8400443 SFVTZESDFSUVJS-ZHZULCJRSA-N 455.923 3.397 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1 8671474 XLZLHZDPCMJFCH-UHFFFAOYSA-N 480.512 3.205 0 40 JGAB COC(=O)c1sc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 8927718 VOVHVYSHHUGXFC-KRWDZBQOSA-N 474.560 3.488 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9003964 CBCARDVFBZSUAQ-HXUWFJFHSA-N 493.610 3.341 0 40 JGAB O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCN(c2nnnn2-c2ccccc2)CC1 9126072 BGJOQWNBZGSYKZ-UHFFFAOYSA-N 452.584 3.221 0 40 JGAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9128069 CADKJXDEJKMNSZ-KRWDZBQOSA-N 472.563 3.494 0 40 JGAB COc1cc2c(cc1OC)[C@H](C)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 9129451 YENDYKBMEPYAKM-KRWDZBQOSA-N 473.595 3.046 0 40 JGAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S 9144526 GDBNIHMVTZACEH-GOSISDBHSA-N 457.552 3.059 0 40 JGAB O=C(CNC(=O)C1CCCCC1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9155835 DYYOKDRTVZQSSB-UHFFFAOYSA-N 487.578 3.284 0 40 JGAB Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 9589234 SBKNOLZIFJRKJH-UHFFFAOYSA-N 452.960 3.467 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCCCOc1ccc(F)cc1 9593333 UCTURFFMSUQYIM-KXPUMZMLSA-N 456.923 3.369 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccc(O)cc2)cc1 9637248 SBKTWXKYFQHVMD-JOCHJYFZSA-N 477.521 3.013 0 40 JGAB COc1ccc(NC(=O)C2CCN(C(C)=O)CC2)cc1S(=O)(=O)Nc1ccccc1Cl 9950586 XQFQSOOQFSVCDW-UHFFFAOYSA-N 465.959 3.346 0 40 JGAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1 10273667 DNVJSTUFKCGQAM-VWLOTQADSA-N 462.527 3.165 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)c1 10400434 JBQBDVBONVHAEC-INIZCTEOSA-N 456.564 3.395 0 40 JGAB Cc1nn(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1Sc1ccccc1 12583950 NVNDROPHSYSZTN-UHFFFAOYSA-N 475.567 3.500 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cccc(F)c3)n2)cc1 12704970 KTYAYJDGBVZQIC-UHFFFAOYSA-N 450.518 3.270 0 40 JGAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12815953 HYNSJTKWFQOLDQ-UHFFFAOYSA-N 488.495 3.345 0 40 JGAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 12854913 BGUZKMHXRMUTLJ-FQEBHOFPSA-N 484.600 3.261 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)COc3ccc4nc5n(c(=O)c4c3)CCCCC5)c2c1 12898607 XTDLOPGIGQEWAB-UHFFFAOYSA-N 460.534 3.351 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2ccc(Cl)c(Cl)c2)cc1C 12907418 GNBFISKYYYMIAM-HNAYVOBHSA-N 458.363 3.478 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cs1 12919105 ZYSAAIKYCORHRJ-VAWYXSNFSA-N 495.649 3.388 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 12951968 PPVMWMSYIPLHLC-PVIBPIFHSA-N 470.525 3.300 0 40 JGAB COc1cccc(OC)c1C(=O)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 13083277 ODXNCVZRPBIZCP-UHFFFAOYSA-N 474.521 3.012 0 40 JGAB O=C(OCC(=O)c1ccc[nH]1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 13098060 OVZNHQSSDPIGLI-UHFFFAOYSA-N 450.875 3.325 0 40 JGAB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCCCN4CCOCC4)c3N2)c1 13425250 ZMNIBSFMWQIIRB-RTBURBONSA-N 467.492 3.004 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1C 13501529 CIKBRNOTULAICK-AREMUKBSSA-N 490.560 3.351 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501892 CCVMVEUSIGSZIH-JOCHJYFZSA-N 472.611 3.445 0 40 JGAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2ccc(O)cc2O)cc1 13575892 REAYWQQANASKFP-HSZRJFAPSA-N 461.518 3.280 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc2c(Cl)cc(C(F)(F)F)cn12 13984431 KTPQMELHBXLGNN-UHFFFAOYSA-N 462.862 3.338 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 16132883 YTDFFVSENDFKFK-NSHDSACASA-N 482.509 3.366 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c3)CC2=O)cc1 18244751 REDVOSHNOKUOBM-RTFZILSDSA-N 474.513 3.499 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 19800780 TWDRSFCUCFTUHC-OAQYLSRUSA-N 463.603 3.470 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(Cc2ccccc2)CC1 19860870 WTGZDZONSGXLSV-JOCHJYFZSA-N 476.042 3.226 0 40 JGAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1OC 20458073 KAIJHMMKTRVOMT-AWEZNQCLSA-N 485.400 3.418 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 22225988 OWWQOEQLSWBMSV-VWNXMTODSA-N 450.583 3.429 0 40 JGAB CCCn1c(COC(=O)c2ccc(-c3nc(C)no3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 22977852 PSEUEYOVEFYTAN-UHFFFAOYSA-N 483.550 3.412 0 40 JGAB COC(=O)c1cc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc(C(=O)OC)c1 24608177 SCQIVLUEGZJHPT-UHFFFAOYSA-N 498.488 3.213 0 40 JGAB COc1ccc(CCc2nc3ccccc3c(=O)n2Cc2ccccc2S(=O)(=O)N(C)C)cc1 24992582 GBJFFJFPUVSKAY-UHFFFAOYSA-N 477.586 3.489 0 40 JGAB CC(C)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc2c(c1)OCCCO2 25002011 MJKXIFABWVHBCE-BXKMTCNYSA-N 452.507 3.443 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 25436389 WIRQQUZCBMIJBK-UHFFFAOYSA-N 465.575 3.454 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1 26893029 MZKXJFCJZJDILT-HXUWFJFHSA-N 479.650 3.446 0 40 JGAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(SCc2cccnc2)cc1 27121207 ANCOQJKTRGTINV-UHFFFAOYSA-N 452.561 3.441 0 40 JGAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 27419381 GZFBFJXWJJTTGQ-CLOONOSVSA-N 485.487 3.257 0 40 JGAB C[C@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 31532158 BTIYJAIZVSHIJL-CYBMUJFWSA-N 460.358 3.466 0 40 JGAB COc1ccc([C@H]2[C@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CSc2nncs2)cc1 38185926 PPMGHUITAVXMEY-LEWJYISDSA-N 465.560 3.469 0 40 JGAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H]4C2=O)cc1 43732502 OGBTXWYUPRCYQA-SLJSRJGFSA-N 494.544 3.203 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4cccc(OC)c4)no3)c2=O)c1 48986288 XJMUWLZJLGSHRE-UHFFFAOYSA-N 476.514 3.389 0 40 JGAB Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(-c3cccnc3)nn12 54202045 ITNRSPMYZMWUKH-UHFFFAOYSA-N 463.549 3.274 0 40 JGAB CCS(=O)(=O)N(C)CCCNC(=O)N[C@@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1 58440333 PEHWPEUQLOGWAW-KRWDZBQOSA-N 478.590 3.039 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C)cc1 64370037 YNLOEGJSKDRJJR-UHFFFAOYSA-N 454.537 3.191 0 40 JGAB CCN1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Br)cc3)N3N=Cc4ccccc4[C@@H]3[C@@H]2C1=O 100690742 KDQOSVIRCLXRBU-MKXGPGLRSA-N 452.308 3.026 0 40 JGAB 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JGAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(I)cc1)c1ccc(F)cc1 225945923 LINOMQGXRCXARV-OAHLLOKOSA-N 462.284 3.049 0 40 JGAB Cc1cccnc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257298080 RKBKGFVHBHEQQC-RUZDIDTESA-N 455.530 3.079 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260853827 AOMGXKOIMIFJRW-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB COC[C@@H](C)NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 408619484 IAGBPRIZUDDIGT-CQSZACIVSA-N 489.819 3.445 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(Cl)cc2)cc1 409058422 NCNPYSIKKZNFEG-RCJLJJIKSA-O 494.955 3.382 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC(C)=O 409360953 PFJOGXAOKHLVDB-UWVJOHFNSA-N 470.459 3.024 0 40 JGAB CCOC(=O)c1sc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc1-c1ccccc1 524734052 RBXWYPGSIGPKJW-KRWDZBQOSA-N 478.530 3.456 0 40 JGAB CN(C)CCn1cnc2cc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc21 604418452 AGYSVVQDUJGZRW-SANMLTNESA-N 494.555 3.351 0 40 JGAB 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O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 11337926 LSBHPLOVKHSKFK-UHFFFAOYSA-N 493.358 3.125 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 11714470 ZMCXLWSDUDTWFV-NDCSFFLDSA-N 487.578 3.259 0 40 JGAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 12485709 JHDGQFXZNGZXLM-DHLKQENFSA-N 493.535 3.214 0 40 JGAB C[C@@H]1CCc2c(sc3nc(SCC(=O)NC[C@@H]4COc5ccccc5O4)nc(N)c23)C1 12557607 UJXROVVYHZYYNC-CHWSQXEVSA-N 456.593 3.447 0 40 JGAB C[C@@H](Nc1ccc(Sc2ccc(Br)cc2)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 12597251 NLWUSWKUDGQVAW-GFCCVEGCSA-N 489.395 3.263 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1 12749912 ZESFDMKSMPADEE-UHFFFAOYSA-N 468.579 3.035 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1ccc(-c2ccccc2)cc1 12932904 NLRHTSRGXMKEQB-GOSISDBHSA-N 453.564 3.204 0 40 JGAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 12993966 AATYVJGUTLEPGA-QHCPKHFHSA-N 458.580 3.372 0 40 JGAB 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Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccc(Cl)cc2)ccc1F 16689728 HVKIMLAHNOHYLU-LJQANCHMSA-N 496.004 3.153 0 40 JGAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)C1 20106637 PUMAVXZZBNJELP-KDURUIRLSA-N 470.079 3.366 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1 23194694 BYDHNPYTRQOCKJ-UHFFFAOYSA-N 479.605 3.488 0 40 JGAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)c2)cc1 23386157 XBLRALDFKWQHDH-UHFFFAOYSA-N 463.515 3.298 0 40 JGAB CCOc1ccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)cc1S(=O)(=O)N(C)C 24773005 FRPIMGFBYBOLIL-KRWDZBQOSA-N 483.999 3.431 0 40 JGAB COc1ccc(CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)[C@@H]2CCS(=O)(=O)C2)cc1 27651074 PJDLPHAABHKLEX-OAQYLSRUSA-N 453.560 3.480 0 40 JGAB O=C(CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc(N2CCOCC2)cc1 27771698 NTGJMTTWBLRLEG-UHFFFAOYSA-N 478.515 3.178 0 40 JGAB COc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 28066961 GBJAZLFAJWUCNV-LJQANCHMSA-N 451.633 3.110 0 40 JGAB CCOc1ccc(N[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1S(=O)(=O)N1CCCC1 28853491 SYSMVERDGFBRFV-QGZVFWFLSA-N 485.606 3.462 0 40 JGAB Cc1cccc(Cn2nccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 30527034 HUANFYYETNBNEH-LJQANCHMSA-N 456.543 3.418 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 30756101 FQICXBCRHLIJOC-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(O)cc1 33710630 KGFVTANVASRBIO-YWFITGJYSA-N 486.496 3.105 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33737544 AECKRNYQYAKSNI-VCHYOVAHSA-N 475.475 3.253 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1 35349174 CXLNHRWHYJTUAS-UHFFFAOYSA-N 477.609 3.330 0 40 JGAB Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2n1 36612470 HNBDFDFPNCDYCV-UHFFFAOYSA-N 475.471 3.140 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1 37183554 VOVBFUSREIGYLQ-UHFFFAOYSA-N 451.567 3.124 0 40 JGAB O=C(CSc1nnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)s1)NCc1ccco1 38488240 OSLNQZAZUZXJAL-UHFFFAOYSA-N 477.999 3.155 0 40 JGAB COC(=O)C[C@H](NC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl)c1ccc(C)cc1 40009920 HLULNGRZGXPBDF-IBGZPJMESA-N 452.960 3.369 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)C1 40388978 AAZCECYDDGEMDY-JQWIXIFHSA-N 450.326 3.378 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc31)CCO2 57426525 IVHCICHKOIXPRR-UHFFFAOYSA-N 465.506 3.146 0 40 JGAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCCc2ccc(Cl)cc2)c1=O 57490844 SRRQRYSGCAYSSZ-UHFFFAOYSA-N 469.950 3.235 0 40 JGAB CCN1CCN(CCCNC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)CC1 60092703 BVKMVQUXVIXTGF-UHFFFAOYSA-N 452.525 3.167 0 40 JGAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1cccc(Br)c1 67225639 QGPXMZOWHOWTDT-UHFFFAOYSA-N 473.356 3.048 0 40 JGAB CCOCCCn1c(SCC(=O)NCc2cccc(OC)c2OC)nc2ccccc2c1=O 67290893 WHRJXZASUGWKMG-UHFFFAOYSA-N 471.579 3.249 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67689655 NSHLISCHGHODAL-HSZRJFAPSA-N 482.968 3.146 0 40 JGAB CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 71186121 SMXWEUNTAFEDHT-GOSISDBHSA-N 488.075 3.287 0 40 JGAB CC(=O)Nc1cc(C(=O)NCc2ccccc2)ccc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 85877304 TWHYUJMNEOBVOW-IRLDBZIGSA-N 456.546 3.360 0 40 JGAB biogenic CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)CC1 100775732 WXIMULDBFITBTF-OBKDMQGPSA-N 483.650 3.464 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)ccc1OC 222924340 KKMLQOZQNABVDF-UHFFFAOYSA-N 489.623 3.033 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1CCCN1CCOCC1 223198725 ZCTKWZUPVHSJLW-DNQXCXABSA-N 462.623 3.021 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224184994 JNKKPXGOOSWIJX-NRFANRHFSA-N 473.639 3.259 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1cccc(CN2CCCCC2)c1 224700686 BDZJZZKCMFUOMY-UHFFFAOYSA-N 473.639 3.180 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224766024 OTURQRCJQOFSOD-QHCPKHFHSA-N 491.629 3.334 0 40 JGAB CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c4c(cnc3n2)C(=O)C[C@@H](c2ccccc2O)C4)C1 253569947 MZLFONIAUDBZBN-CABCVRRESA-N 462.506 3.128 0 40 JGAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 257236435 HCERFJVPASHQGF-SDUSCBPUSA-N 475.593 3.271 0 40 JGAB CNc1cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)nc(C)n1 257283928 PAMXPIZNCRNGJO-VWLOTQADSA-N 451.571 3.022 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260874981 BKKYOKRDPVLVFX-SFTDATJTSA-N 473.639 3.401 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260950185 RZPFPPJIVGBZRD-LJQANCHMSA-N 491.629 3.344 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 408693314 NSELSZCVRAAZNE-INIZCTEOSA-N 459.568 3.260 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2c(Cl)cccc2Cl)cc1 409007489 WUFMLFHVULYQSM-UHFFFAOYSA-N 457.379 3.352 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2CC)cc1 409358053 JZCSHKBVFGJLMD-UHFFFAOYSA-N 481.578 3.444 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC 409359074 MJAUAWDUPPGFBG-JVVDOCDTSA-N 465.524 3.405 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1 409411674 YZKCSUBEBWMUJP-UHFFFAOYSA-N 458.467 3.397 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnco3)CCO2)C1=O 643556245 KELWRVPMCDHSSM-RUZDIDTESA-N 455.555 3.320 0 40 JGAB CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 903728 FVIJPUOHGSLGAU-UHFFFAOYSA-N 450.543 3.286 0 40 JGAB COc1cccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)c1 1325702 FAWAQXVJVGUIGR-UHFFFAOYSA-N 464.551 3.046 0 40 JGAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 3302312 DQKXQKDNAJLVID-GOSISDBHSA-N 458.898 3.242 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 6822078 URWTUKKVYISQOE-FQEVSTJZSA-N 481.578 3.427 0 40 JGAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1C(=O)NCc1ccco1 8709209 VNTYVGRFNOYTGB-UHFFFAOYSA-N 476.533 3.204 0 40 JGAB CCC[C@H](CNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1Cl 8719678 VDDVFJNQFXYARP-LLVKDONJSA-N 486.787 3.094 0 40 JGAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 8747645 UWZFRZIFKQPVQZ-MRXNPFEDSA-N 451.552 3.203 0 40 JGAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263678 FEEGNOTZXPONJU-UHFFFAOYSA-N 457.487 3.078 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cc(C)ccc1C 9441886 BFBFWSKRZZKJPW-UHFFFAOYSA-N 467.547 3.245 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2[C@@H]2CCCC[C@@H]2C)cc1 9545642 SDTVEPUVESWPBK-KVSKMBFKSA-N 478.640 3.100 0 40 JGAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9587160 AKUVBYKAFXKBGJ-UHFFFAOYSA-N 457.552 3.141 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)ccc21 9646992 GOZGYZUWPIRWLO-UHFFFAOYSA-N 454.577 3.442 0 40 JGAB CN(C)Cc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 9663348 PQTBGRPAZZIRFV-JOCHJYFZSA-N 493.633 3.101 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)c1 9740588 TUZAAZOIWASSBY-NRFANRHFSA-N 465.549 3.099 0 40 JGAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCN(c2ncccn2)CC1 9788791 PSKNXXIFJMLZTF-UHFFFAOYSA-N 486.001 3.076 0 40 JGAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1C[C@@H]1CCCO1 9789993 WKLSGFBCYVWSLE-SFHVURJKSA-N 463.625 3.438 0 40 JGAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1 9806325 YWWCHWYKPXZGEL-NRFANRHFSA-N 457.596 3.137 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 9996057 IYSQWFMIPLNVRX-LBPRGKRZSA-N 456.351 3.378 0 40 JGAB CN(C)S(=O)(=O)c1ccc(SCCS(=O)(=O)c2cc(Cl)ccc2Cl)nc1 11396814 YWNCZCAREHOGIK-UHFFFAOYSA-N 455.410 3.205 0 40 JGAB Cc1sc2nc([C@@H](C)OC(=O)CNC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C 11701975 AOFATSMAZYLNFP-SNVBAGLBSA-N 451.451 3.237 0 40 JGAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)CC1 12362967 YFJYSDHFXOLOFE-XMMPIXPASA-N 460.534 3.450 0 40 JGAB CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F 12470486 VUEYNMQNHAUFMK-UHFFFAOYSA-N 466.489 3.368 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 12567528 SRSWOUUJERUYFX-MRXNPFEDSA-N 499.951 3.308 0 40 JGAB COc1cccc([C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)N2CCCC2)c1 12780215 OWXVUXSAIPVDHU-DNQXCXABSA-N 473.639 3.260 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1 13121156 KQEPXKYGAHBFNI-JOCHJYFZSA-N 457.596 3.047 0 40 JGAB C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O 13367806 WENVIACWNHYPLR-CHYXLBAVSA-N 487.593 3.091 0 40 JGAB biogenic,in-vitro O=C(OCC(=O)N1CCCc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 14199780 ICDMDZZDYHJORP-LJQANCHMSA-N 496.507 3.381 0 40 JGAB O=S(=O)(c1ccc(Sc2ncc(-c3ccc(Br)cc3)[nH]2)nc1)N1CCOCC1 15116945 OXARDZQAVOUAIZ-UHFFFAOYSA-N 481.397 3.406 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c1 15598162 YGLZRJRPTQEBJL-HSZRJFAPSA-N 498.601 3.425 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1 15882418 DJMOSKDEIQGNDC-UHFFFAOYSA-N 474.583 3.182 0 40 JGAB O=C(O)CSc1nnc(CCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1 16523733 CRTOGRBMABEHEL-UHFFFAOYSA-N 458.499 3.436 0 40 JGAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1 16753783 SPYODGUMQKNAGG-UHFFFAOYSA-N 457.961 3.293 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)cc3)CC2=O)c1 18244736 XECXNOVHYRPJQF-KGSVPTONSA-N 474.513 3.355 0 40 JGAB CCOc1cc(CN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C 22357833 XLEWGYXRWTZRHZ-SPLOXXLWSA-N 481.387 3.232 0 40 JGAB Cc1cc(O)c([C@H](c2ccncc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698366 CMAOEYOHDIGWKN-VWLOTQADSA-N 457.534 3.205 0 40 JGAB COc1cc2nc(CN3CCN(Cc4ccc(Br)s4)CC3)[nH]c(=O)c2cc1OC 22791583 ISHPIEAPYCNGDM-UHFFFAOYSA-N 479.400 3.082 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccccc1 22851716 YVRLDSNAXBAOIB-QHCPKHFHSA-N 483.565 3.396 0 40 JGAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)NC(C)(C)C 23774720 LLRXQAZSMZJVFI-HXUWFJFHSA-N 456.568 3.025 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Br)ccc4[nH]3)CC2)cc1 24842328 MVXFGMZPRAVRLQ-UHFFFAOYSA-N 462.369 3.386 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(c3ccccc3O)CC2)nn1-c1ccccc1C(F)(F)F 26527729 GMUHLLFEDXKUOU-UHFFFAOYSA-N 458.440 3.228 0 40 JGAB O=C(CCN1CCN(CCC(=O)NCc2ccccc2Cl)CC1)NCc1ccccc1Cl 28843617 CFPMCZIIPRRPLP-UHFFFAOYSA-N 477.436 3.324 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1 30538099 SMXDDEMQTCMBHI-HSZRJFAPSA-N 465.623 3.225 0 40 JGAB COc1ccnc(N2CCC(C(=O)OCC(=O)NC3c4ccccc4-c4ccccc43)CC2)n1 31182946 LZKUOIMETPZAFJ-UHFFFAOYSA-N 458.518 3.131 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3cccc(Cl)c3)CC2=O)cc1OC 32957342 GYPCKGBFMLZUFQ-QFBILLFUSA-N 488.968 3.169 0 40 JGAB Cc1ccc(C)c(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C 33015006 TXGVGIMPFHOXCI-IBGZPJMESA-N 486.556 3.377 0 40 JGAB C[C@@]12CSCC(=O)N1[C@@H](C(=O)Nc1nc3c(s1)CN(Cc1ccccc1)CC3)CS2 40146514 AYYHOASPNWOCRX-IIBYNOLFSA-N 460.650 3.047 0 40 JGAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1 41077446 PCOLKSBMEUMXIE-UHFFFAOYSA-N 482.516 3.446 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 44880471 WDRWWKDUDWAWJJ-HNNXBMFYSA-N 454.976 3.479 0 40 JGAB CCOc1cccc2cc([C@@H](C)NC(=O)CS(=O)(=O)N3CCN(c4cccc(C)c4)CC3)oc12 62620763 PZMOUSBWAAOBQN-LJQANCHMSA-N 485.606 3.469 0 40 JGAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1 65591706 ZYLWKJYEBHWSRK-OAHLLOKOSA-N 450.516 3.464 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)C1 67216185 WLVGSVKFIDNRFN-AWEZNQCLSA-N 475.567 3.480 0 40 JGAB COC(=O)[C@@H](CCSC)NC(=O)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1 71328831 NUOYCVFOAIXBFF-MRXNPFEDSA-N 450.923 3.480 0 40 JGAB CCc1cccc(C)c1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=O)[C@H]21 101169232 HMPPVNWBTLSFMB-PMACEKPBSA-N 455.902 3.151 0 40 JGAB COc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 103734255 CIBIJOKPAJPART-WRMWSMTISA-N 463.530 3.033 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104210897 XUZQJTFOHGPVPY-PMPSAXMXSA-N 466.513 3.092 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OC(=O)c1ccco1 107766831 NJFYOPYTXYOCHG-WJDWOHSUSA-N 480.429 3.370 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(O[C@@H](C)C(=O)O)ccc4ccccc34)C2=O)o1 108134388 BNDIEKGETYMBFF-FHNWIRHTSA-N 464.430 3.164 0 40 JGAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 108254038 HVDCMQPDEQUKGS-FQEVSTJZSA-N 483.594 3.141 0 40 JGAB Cc1cccc(N(CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1C 113962338 FDPAIWNDQUEAOX-UHFFFAOYSA-N 470.595 3.286 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2O1 222673991 KEHFYMACJFZIIV-QHCPKHFHSA-N 496.541 3.142 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222746288 QZZSRPDNDOGMKZ-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC(C)c1nc(Cc2ccc(NC(=O)COc3ccc(S(=O)(=O)N(C)C)cc3)cc2)no1 222758158 RKYMJSBPPYQYKH-UHFFFAOYSA-N 458.540 3.052 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222966841 ZVVWDGCWSKAXLY-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223069525 SCVORBSHZYNWOQ-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223596937 VKOJKRNRPJPAHD-HSZRJFAPSA-N 473.639 3.339 0 40 JGAB COc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3cccc(Br)c3)n2)cc1 223656873 MQMPWRVOZZLISB-UHFFFAOYSA-N 452.330 3.470 0 40 JGAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1C(=O)N1CCOCC1 223785891 BSYSIVXZZKMFAV-UHFFFAOYSA-N 478.636 3.362 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(c1ccccc1)c1ccccc1 224427675 QUCBJUCISOEWSQ-UHFFFAOYSA-N 480.586 3.035 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224645961 MBPMTEHAHVUOJR-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccccc1C)S(C)(=O)=O 224760154 VPRWOAJSDBQSKR-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225167111 JWOZBIZJDBJMKW-UHFFFAOYSA-N 466.972 3.364 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225382868 FSLBYDHSCQOPGA-QHCPKHFHSA-N 479.577 3.405 0 40 JGAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(OC)c(C)c1 225871182 WGTCASBNHGEXIR-FQEVSTJZSA-N 480.030 3.474 0 40 JGAB Cc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3Cc4ccccc4C3)n2)o1 225915135 KSCHACGOLXJWSP-UHFFFAOYSA-N 450.568 3.221 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)c2)n1 226052890 JOZJBNNBVYGEOQ-UHFFFAOYSA-N 468.579 3.393 0 40 JGAB COc1ccc(C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)cc1NCc1ccncc1 257208412 BMBHGYAYFKLVNW-HHHXNRCGSA-N 473.577 3.360 0 40 JGAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CC3CCN(c4ncccn4)CC3)ccc2c1N 257240318 HSZLBRBVFWZECJ-IBGZPJMESA-N 493.637 3.388 0 40 JGAB CC(=O)N1CCC(Cc2ccccc2F)(C(=O)NS(=O)(=O)c2cccc(Br)c2)CC1 257314081 UVFACHJVZNWAEI-UHFFFAOYSA-N 497.386 3.265 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260926903 VPZLSEQNKMILTF-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1 408561199 RFXMBQCSWAXCKR-IBGZPJMESA-N 492.041 3.488 0 40 JGAB CNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Br)ccc21 408604924 JDGSJFZCFLEUCE-UHFFFAOYSA-N 463.719 3.434 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 408654346 BIDUREMNQYHUAD-LZQZEXGQSA-N 450.491 3.416 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)c1 408655446 CYHLNGLIGABQIO-IWMITWMQSA-N 450.491 3.416 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3CC)CC2=O)cc1 408657239 OMLASGMBURVIQT-LJQANCHMSA-N 452.507 3.351 0 40 JGAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 408657685 IVLMEBGTYMLSCW-FHBRLQHDSA-N 454.862 3.483 0 40 JGAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O 409201564 MOWIJAPJXXIVJI-OXFWXOROSA-N 486.340 3.379 0 40 JGAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCCN4C(=O)CO)CC3)n2)s1 585263337 CDUPFNHCUGFQNS-HXUWFJFHSA-N 471.627 3.314 0 40 JGAB CN(C)c1cccc(OCC(=O)N2CCO[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 585282799 ARYOMCKTZOXINW-NDEPHWFRSA-N 495.620 3.211 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnn(C)c3)CCO2)C1=O 643555785 FIWBLCLSKUEZSH-SANMLTNESA-N 468.598 3.065 0 40 JGAB COCC12CCCCN(C(=O)CCCC(=O)O)CCOc3ccccc3C(=O)N(CC1)CC2 643579002 NGZISRVIECPNQP-UHFFFAOYSA-N 460.571 3.202 0 40 JGAB CN(C)C(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 1587634811 RSZDVSXUHCIYRL-VWLOTQADSA-N 459.506 3.339 0 40 JGAB COc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 895432 MOQNUGNPGZZDEV-UHFFFAOYSA-N 496.633 3.385 0 40 JGAB O=C(c1ccc(Br)cc1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)C1 1335003 WYQPNUXTSYXJNM-KRWDZBQOSA-N 493.365 3.345 0 40 JGAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCC2)c(Cl)cc1Cl 2632195 VYEGKZSPMHJRCR-UHFFFAOYSA-N 451.372 3.143 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NCCCc1ccccc1 2635795 JRWNFMZLZXTFDA-UHFFFAOYSA-N 492.597 3.339 0 40 JGAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3234732 DNXGOOABAWKMTO-UHFFFAOYSA-N 452.326 3.438 0 40 JGAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 3552156 IMKPDVRUUPHIAK-UHFFFAOYSA-N 450.532 3.405 0 40 JGAB O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccs4)c(=O)n2C3)c1 4236197 WLWZZDKNLCOGKH-WMLDXEAASA-N 463.515 3.120 0 40 JGAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NC[C@H]1CCCO1)OCO3 6446504 UDCMMZJOEUVREF-LJQANCHMSA-N 451.548 3.313 0 40 JGAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 8604775 XFPJUNXTKPPRQV-UHFFFAOYSA-N 458.561 3.401 0 40 JGAB aggregator CCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8718669 OIUFEKLXSGSGGN-IRXDYDNUSA-N 480.656 3.007 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8750818 GQIWXAHACGEFGR-JYFHCDHNSA-N 463.534 3.055 0 40 JGAB CCOC(=O)N1CCN(CC(=O)Nc2oc3ccccc3c(=O)c2-c2ccc(F)cc2)CC1 8844402 AKNDEKQGDTWAPV-UHFFFAOYSA-N 453.470 3.312 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)O 8876527 JPWNMAPTZSNOOF-OZHDRKLKSA-N 489.638 3.181 0 40 JGAB biogenic COC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 9206831 DOAZKRCBZWOBGO-AWEZNQCLSA-N 454.552 3.429 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9252522 FFWKQBKAJMPOHR-SANMLTNESA-N 470.533 3.004 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 9284306 UVMMQSUMNQQJNN-UHFFFAOYSA-N 463.467 3.062 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(Cl)c4n3C)cc2)C[C@@H](C)O1 9393716 LRMNDYRYUUHVHN-WAGUKFPSSA-N 480.011 3.432 0 40 JGAB O=C([C@@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1)N1CCOCC1 9466045 JVJJLVSSZIKBDY-KRWDZBQOSA-N 465.457 3.253 0 40 JGAB CCOC(=O)Cc1csc(SCC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2)n1 9493759 QYITZKHNWURREN-GOSISDBHSA-N 461.565 3.212 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c1 9502147 AGEHSWOYPYHDIV-HXUWFJFHSA-N 469.538 3.049 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(-c4ccccc4)cn23)n(C)c1=O 9713404 JOYQMQFRRWUGQH-UHFFFAOYSA-N 463.925 3.496 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 9789222 CFJWIRXGTACBAD-LJQANCHMSA-N 465.579 3.306 0 40 JGAB COc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1 9830957 RCFFVYTXYHQYFN-UHFFFAOYSA-N 464.909 3.216 0 40 JGAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1 10385425 BUNZMPHNMWWPBT-OALUTQOASA-N 471.602 3.108 0 40 JGAB COc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 10540405 MAVUCNQDORNLIR-UHFFFAOYSA-N 459.612 3.129 0 40 JGAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1 12411889 OMGILEHBVWJWJD-OAQYLSRUSA-N 480.590 3.168 0 40 JGAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 12521254 JLTUHEKCPJSLPI-OAHLLOKOSA-N 453.358 3.467 0 40 JGAB O=C(COc1ccccc1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12784376 GQZLBCBKFWFARK-UHFFFAOYSA-N 452.532 3.392 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)N2CCCCC2)cc1 12812304 PRGIKDHRQWRUEN-HFZDXXHNSA-N 496.633 3.342 0 40 JGAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cnn1-c1ccccc1 12912042 WEBXBBVBEUXFRD-UHFFFAOYSA-N 462.934 3.120 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500557 LBGBAPZOQVWHRB-QFIPXVFZSA-N 450.543 3.046 0 40 JGAB O=C(CC12CC3CC(CC(C3)C1)C2)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13522332 RREFXIKRCUGMPK-UHFFFAOYSA-N 495.041 3.323 0 40 JGAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)NC(=O)NC12CC3CC(CC(C3)C1)C2 16330914 ODJHNDFWPVNKHP-XACAWQSSSA-N 451.618 3.016 0 40 JGAB CCOc1ccc(CCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1OC 20244333 KJDMOLDTFWEFSX-UHFFFAOYSA-N 477.627 3.073 0 40 JGAB Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCc4ccccc43)s2)cc1C 20486258 NXIDVVJSOGYZDL-UHFFFAOYSA-N 458.565 3.314 0 40 JGAB CCCOc1ccc(C(F)(F)F)cc1NCC(=O)NCc1ccccc1S(=O)(=O)N(C)C 21391125 IRMAXVQNZYNUKW-UHFFFAOYSA-N 473.517 3.473 0 40 JGAB Cc1nn(C)cc1[C@@H]1[C@@H](C(=O)Nc2ccccc2)C(=O)C[C@@](C)(O)[C@@H]1C(=O)Nc1ccccc1 22568000 RJSKIOMTTOVWKD-QTZVNIFKSA-N 460.534 3.046 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(Br)cc1 22709069 MITINYFEPBBQRZ-MUMAZLPKSA-N 473.348 3.154 0 40 JGAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)n2)cc1 23110646 CWQOSKZMOBFBRF-ZDUSSCGKSA-N 465.510 3.495 0 40 JGAB CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)s1 23273496 PAGAPRWHKXMOQP-UHFFFAOYSA-N 486.571 3.249 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 23408981 XLHWDKAGAAAKAM-VWLOTQADSA-N 486.547 3.387 0 40 JGAB 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O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)N1CCOCC1 10028410 YHRCZMCEVHZCRQ-UHFFFAOYSA-N 458.609 3.031 0 40 JGAB COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 10068771 LWYJQXVTFSSFCW-UHFFFAOYSA-N 491.635 3.462 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2CCCSc1nc2ccccc2o1 10248850 QWXAGHPOTQCHRF-UHFFFAOYSA-N 488.573 3.310 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1 10265643 XCVMLISBNJWZLZ-QGZVFWFLSA-N 495.557 3.345 0 40 JGAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4ccc5c(c4)OCO5)nc32)c1 11695381 QNNHVHJKFOTCBF-UHFFFAOYSA-N 469.461 3.305 0 40 JGAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12630473 RLQXKSPLYFUYJW-CYBMUJFWSA-N 485.595 3.201 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 12676538 VRQWWFREQMSOHP-UHFFFAOYSA-N 455.536 3.009 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1 12701480 ZNLSBLIIZBWVSE-HNNXBMFYSA-N 454.481 3.099 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(F)cc3)c2)CC1 12851498 POTQVMYDJHRYPW-UHFFFAOYSA-N 453.967 3.078 0 40 JGAB COc1ccc(NC(=O)[C@H]2Cc3cc(Cl)ccc3O2)cc1S(=O)(=O)N1CCCCC1 12935012 GPJKMHFIAJFVGP-LJQANCHMSA-N 450.944 3.465 0 40 JGAB COCCN(C(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12)[C@H]1CCS(=O)(=O)C1 12983965 MZWCEWCZWJEJMH-KRWDZBQOSA-N 491.660 3.421 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4ccccc4s3)CC2=O)cc1 13039335 NSYKBFPXNFEITI-OAHLLOKOSA-N 472.592 3.318 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4ccccc4C)c3=S)CC2)cc1C 13073755 JESXXWURCUFESP-UHFFFAOYSA-N 457.625 3.293 0 40 JGAB Cc1nc2ccccc2c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13109587 JRTQIDHYJYFNNL-UHFFFAOYSA-N 463.603 3.416 0 40 JGAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 13132089 XLHWDKAGAAAKAM-RUZDIDTESA-N 486.547 3.387 0 40 JGAB COc1ccc(CCn2nnnc2[C@H](C(C)C)N2CCN(c3ccccc3)CC2)cc1OC 13505552 HFVKNDPCOFWTDM-DEOSSOPVSA-N 450.587 3.452 0 40 JGAB COc1ccc(Cc2nc3c4c(C)c(C)n(CCCN5CCOCC5)c4ncn3n2)cc1OC 13629335 WSZISTSWQZXPSN-UHFFFAOYSA-N 464.570 3.026 0 40 JGAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716644 QBJGZRRJJHOQSK-FQEVSTJZSA-N 476.551 3.060 0 40 JGAB O=C(Cn1c(=O)oc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 14242161 HMWTWPWWSMIGHW-UHFFFAOYSA-N 463.943 3.451 0 40 JGAB CCc1ccc([C@@H](CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)N(C)C)cc1 14247644 BGPUJQQCOLKXAB-LJQANCHMSA-N 489.546 3.341 0 40 JGAB Cc1cc(Br)c(OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(Br)c1 17892474 ZEPHQYZUQJCUDC-LBPRGKRZSA-N 481.206 3.077 0 40 JGAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@@H](C(F)(F)F)C1 21961114 JDTNAFANKWRBNJ-WCEBEWAISA-N 450.548 3.499 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C)CC2)cc1Cl 22246732 JPRYXXDCBJMLJT-FQEVSTJZSA-N 450.988 3.497 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N(CC(F)(F)F)[C@H](C)C2CC2)CC1 23249736 VOOLLBKATMJIJH-GOSISDBHSA-N 454.537 3.049 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)cc1 23846182 FLHBAIRVQMZNPA-UHFFFAOYSA-N 496.004 3.085 0 40 JGAB COc1ccccc1[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1nccn1C 25519654 GBEGTFRBJFHAFX-JOCHJYFZSA-N 477.590 3.375 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nnc4ccccn34)CC2)c(C)c1 31503652 ZBQNOVCBUHHOGH-FQEVSTJZSA-N 467.595 3.111 0 40 JGAB COC(=O)c1c(OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc(=O)n2c1CCCCC2 32810230 VDAGCXBARAFXGU-UHFFFAOYSA-N 481.549 3.051 0 40 JGAB O=C(c1cccnc1Sc1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32983284 AYVAGBGOFQBRTQ-QFIPXVFZSA-N 461.543 3.357 0 40 JGAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(F)cc3F)o2)CC1)Nc1ccc(F)cc1 35268988 SRBIJLAMJRMJLI-UHFFFAOYSA-N 472.467 3.474 0 40 JGAB CCN(CC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C)Cc1nc2ccccc2c(=O)[nH]1 35336446 HXVMIRCURKRJCA-XMMPIXPASA-N 450.539 3.030 0 40 JGAB O=C(Nc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1 35509724 VOSHZXAJRGZVBY-UHFFFAOYSA-N 464.526 3.307 0 40 JGAB Cc1cc(NC(=O)CSc2ccc(Br)cc2C)n([C@@H]2CCS(=O)(=O)C2)n1 36397598 QREJLYOJGQGSTN-CQSZACIVSA-N 458.403 3.353 0 40 JGAB COc1ccc(C(=O)CSc2nc(CC(=O)Nc3ccc(-n4cnnn4)cc3)cs2)cc1 38488078 RNSGDAQISSUEOY-UHFFFAOYSA-N 466.548 3.284 0 40 JGAB O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1 40050902 KSARKIRNMZRDHW-HXUWFJFHSA-N 456.543 3.261 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3nccs3)n2)c1 41104888 HYBLTBHHCBCZHX-HNNXBMFYSA-N 483.575 3.484 0 40 JGAB Cn1cc(C(=O)NC2CCCCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400538 DAGYFCSJCIXVQH-UHFFFAOYSA-N 494.061 3.427 0 40 JGAB COc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)c1 57503421 XUYUKFIHAGCAMQ-UHFFFAOYSA-N 456.462 3.169 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607955 DSBGUQXVRHXLRD-HSZRJFAPSA-N 492.555 3.434 0 40 JGAB CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(OCC(=O)N(CC)CC)c(Cl)c1 58299288 RQPHMMVTUCDECM-YOEHRIQHSA-N 456.008 3.473 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1 64986065 NJSAMCZZCLOZED-DEOSSOPVSA-N 480.542 3.305 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 100773215 IPMNTSUIIMMKHF-FYZZASKESA-N 487.597 3.251 0 40 JGAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)cc1 107706356 OWMGWNUCSUSZAL-MRXNPFEDSA-N 460.585 3.138 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 222721211 MXPWTYQEQPHTGU-KDOFPFPSSA-N 450.944 3.142 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781741 XPZDJROXQKFFLQ-IBGZPJMESA-N 494.057 3.291 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223578756 OAQGDCHPHGHTBE-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224194767 HCZOXNVOUKRYCR-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1 224728089 WMTJFDXAYRJWGT-UHFFFAOYSA-N 485.650 3.178 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3OC)S(C)(=O)=O)cc2)cc1 224741628 OYUCULNERLJUTE-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224861391 TWJLWVSTNIECDJ-IBGZPJMESA-N 477.602 3.152 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)n1 225852608 JZEOSYWKVSPBHC-UHFFFAOYSA-N 460.531 3.389 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2Cl)cc1 226030783 HOABBTOKCPBPLR-UHFFFAOYSA-N 494.042 3.174 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCOc2ccccc21 226073373 KBDKTHZPNYCYKT-UHFFFAOYSA-N 465.369 3.275 0 40 JGAB NCCNC(=O)N1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 257208832 BNTKSYQCEISLQF-KRWDZBQOSA-N 470.574 3.247 0 40 JGAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)Cc1csc(-c2ccccn2)n1 257216849 CWISLMJLTIIJQC-RUZDIDTESA-N 474.590 3.181 0 40 JGAB Cc1ncsc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257270515 MUOWHWLTNMCSLB-LPHOPBHVSA-N 463.987 3.264 0 40 JGAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCOCC3)CCOCC2)cc1 257300775 RVQCNLQNNNMINU-UHFFFAOYSA-N 456.558 3.289 0 40 JGAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O 408669965 WNMYPILJPVSPBE-UHFFFAOYSA-N 459.296 3.180 0 40 JGAB COc1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)cc1Br 408720692 CHJARBMJWLONKA-ACAGNQJTSA-N 467.142 3.386 0 40 JGAB COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1cccc(C)c1 408916283 AZPGSKLCADSVTK-OVCLIPMQSA-N 464.259 3.368 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2CC)cc1 409151362 AVEVZWRFLSWOOX-LJQANCHMSA-N 495.649 3.395 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 409211478 JKWZTEUDVMCWNP-UHFFFAOYSA-N 473.986 3.492 0 40 JGAB Cc1cc(C)n(CCOc2cccc(CN3CCOC[C@](O)(COc4cccc(F)c4)C3)c2)n1 585274531 ZQIBZEYSAPFNBK-SANMLTNESA-N 469.557 3.360 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)c2ccnn2C)CCO1 585283191 CHSVDEAYVAZHBO-AREMUKBSSA-N 496.995 3.412 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 2630717 OYGGDAPHSRDLNC-UHFFFAOYSA-N 487.603 3.404 0 40 JGAB Nc1c(I)cc(I)cc1I 3885521 GNOYQZRQXNVAKE-UHFFFAOYSA-N 470.817 3.083 0 40 JGAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(NS(C)(=O)=O)cc1 6088695 UXFWZLWIAWEAGL-UHFFFAOYSA-N 466.614 3.141 0 40 JGAB COc1ccccc1-c1noc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 8715417 KGJSOZHPXKHANQ-UHFFFAOYSA-N 456.524 3.101 0 40 JGAB Cc1nc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)ccc2o1 8861802 WJOCRCVMTDDENQ-UHFFFAOYSA-N 471.535 3.337 0 40 JGAB CCn1c(Cn2cc(C(F)(F)F)cc(Cl)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9130000 FPZUNNTXIIAABX-UHFFFAOYSA-N 462.881 3.189 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9428605 FJMWXYDYEBSDBJ-WSOYEBOPSA-N 481.508 3.465 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(OC)c1OC 9497712 NYQXNMGDMWGCCC-UHFFFAOYSA-N 453.491 3.426 0 40 JGAB Cc1c(Cl)cccc1NCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9513961 RMQFPCVZYPNSFI-UHFFFAOYSA-N 458.367 3.373 0 40 JGAB O=C(Nc1nc(-c2cccs2)cs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9587666 YZGVNHWUMKNDGX-UHFFFAOYSA-N 453.542 3.284 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1cnn(-c2ccccc2)c1 9664967 PXMHPRUWXKZEOV-IBGZPJMESA-N 467.595 3.116 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCCCC2)C(C)C)c1 9822646 PRUYQJRPEZYWRZ-OAQYLSRUSA-N 451.633 3.168 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nnc2N2CCCC2)cc1 9847263 VHGLEDGHARCDCF-LJQANCHMSA-N 465.579 3.224 0 40 JGAB CCOc1cc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc(OCC)c1OCC 9898321 FEIIQXZUASYCKM-UHFFFAOYSA-N 450.557 3.063 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2cc(C)sc2C)sc(C(=O)NC)c1C 10021633 OOWBVSYYSHEUMG-UHFFFAOYSA-N 494.591 3.416 0 40 JGAB O=C(Cc1csc(-c2ccsc2)n1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451820 MJUFMBNTWIODBU-UHFFFAOYSA-N 453.636 3.445 0 40 JGAB CC(C)Oc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1 11665886 NDXJUQIBUBXBAG-UHFFFAOYSA-N 461.501 3.099 0 40 JGAB CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)s1 11726562 WBVVFTFYNKVQEI-GFCCVEGCSA-N 459.622 3.473 0 40 JGAB COc1ccc2nc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 11852520 UNQJPNNIOXBYEF-UHFFFAOYSA-N 476.605 3.216 0 40 JGAB COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 12361663 CCZRUTSAXRRBGM-QHCPKHFHSA-N 458.536 3.316 0 40 JGAB Cc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N[C@@H]3CCCC[C@@H]3C)c2=O)s1 12566056 BVYUHBVOBGALCB-ADAYLFCASA-N 460.665 3.199 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(F)cc1 12574876 XFPKMRHDHBQBTR-OAQYLSRUSA-N 492.523 3.144 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1 12578176 YULAYKKQKDTZBG-LJQANCHMSA-N 486.619 3.446 0 40 JGAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCc1nc(N)nc(Nc4ccc(C)cc4)n1)(C3)C2 12641806 PQXRWZQBLKWJKE-UPFYTXMWSA-N 450.543 3.024 0 40 JGAB COc1c2c(cc3c1[C@H](CC(=O)C[C@@H]1c4c(cc5c(c4OC)OCO5)CCN1C)N(C)CC3)OCO2 12660551 BQUMOXZORNFUAG-KDURUIRLSA-N 496.560 3.269 0 40 JGAB biogenic O=C(Nc1cccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1)c1cccs1 12792012 ZHTBAVNSPZASMZ-OAQYLSRUSA-N 477.542 3.125 0 40 JGAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(OC)cc3)cc2)C1 13001400 PYGVGDLXXBCDGW-SFHVURJKSA-N 490.578 3.067 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OC 13130184 WPMCZPBMHPKMJX-KRWDZBQOSA-N 482.562 3.308 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(F)c(F)c1 13847513 KUWMISHEYFBKGG-UHFFFAOYSA-N 465.522 3.432 0 40 JGAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccccc1I 14000106 SKHWGXOSNTVZLS-CYBMUJFWSA-N 450.276 3.452 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(Cl)cc1Br 14068117 XFIFPTYARMFXSK-UHFFFAOYSA-N 477.764 3.379 0 40 JGAB O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 14226453 XFNKGTIJTKDHLG-UHFFFAOYSA-N 476.860 3.234 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccccc1Cl 15018584 TVMVAXYSOUSRSD-SQWSFHKJSA-N 484.961 3.166 0 40 JGAB CCCn1c(CNc2cc(OC)c(OC)cc2C(=O)OC)nc2cc(S(=O)(=O)N(C)C)ccc21 15321730 SQGUTECHJJZPEX-UHFFFAOYSA-N 490.582 3.113 0 40 JGAB COc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 15372584 BARWVFDVUZMGDA-UHFFFAOYSA-N 484.530 3.206 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831216 BYLDAQXFBROBST-SFHVURJKSA-N 455.532 3.248 0 40 JGAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1Cl 16629510 SYLURWHSMKOGIW-VXKWHMMOSA-N 457.958 3.352 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 18047302 UCUWOOJQSJFVTJ-VWLOTQADSA-N 497.592 3.108 0 40 JGAB Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)Nc1ccccc1 19938265 TVGWLGSIOUKQKY-UHFFFAOYSA-N 493.585 3.483 0 40 JGAB CN(C)[C@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1cccs1 21763036 LGXIDLXCRNZIMI-LJQANCHMSA-N 487.603 3.353 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cccnc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698309 LHFFMJHJJUMWRT-HSZRJFAPSA-N 451.523 3.263 0 40 JGAB CCCCCn1c(N2CCN(Cc3cccc4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 22855256 KIIOTFWPOOMWMJ-UHFFFAOYSA-N 460.582 3.089 0 40 JGAB COc1ccc(CCn2nnnc2[C@H](C(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC 22929972 IZAHOFTZNAVCDI-VWLOTQADSA-N 464.614 3.448 0 40 JGAB Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c1cnn2-c1ccc(F)cc1 23137631 AQNHYNXCLTWYNM-UHFFFAOYSA-N 451.483 3.400 0 40 JGAB C[C@H](NC(=O)C[C@H](NC(N)=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1 25401853 XSGYVMKDCIHWKC-UGSOOPFHSA-N 457.332 3.007 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)cc1 29695340 WAFJBGHGBSJIAF-UHFFFAOYSA-N 451.614 3.124 0 40 JGAB CCOC(=O)c1c(COC(=O)c2ccccc2CN2C(=O)CNC2=O)nc2ccccc2c1C 31201566 PSPJHIBQOPGFNV-UHFFFAOYSA-N 461.474 3.129 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33387156 REIGLVANFSUMLG-GOSISDBHSA-N 489.985 3.154 0 40 JGAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1 36601958 CVCNBTXJWJHBGP-NVXWUHKLSA-N 467.389 3.124 0 40 JGAB Cn1ncc(C(=O)Nc2ccc(-n3cccn3)cc2)c1C(=O)Nc1ccc(-n2cccn2)cc1 36617912 BFVLYZBJDSWVKB-UHFFFAOYSA-N 452.478 3.296 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)CSc1nc2ccccc2o1 40159011 RSGQFNSOUMMZGT-CQSZACIVSA-N 477.564 3.049 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945751 UBWBKZSQBGAYFC-QHCPKHFHSA-N 498.986 3.411 0 40 JGAB CN(C)S(=O)(=O)c1ccc(CNC(=O)N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 58356628 VKTMLLNOWQXPPO-JOCHJYFZSA-N 466.563 3.116 0 40 JGAB O=S(=O)(c1ccc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nc1)N1CCOCC1 62282008 YEJNEEOCGGKLQL-UHFFFAOYSA-N 493.633 3.168 0 40 JGAB COc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1 66087464 YUDZTPBUHXBWEM-AWEZNQCLSA-N 466.446 3.404 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCCc1ccccc1 67318313 RLBLRIJDAQLXHW-UHFFFAOYSA-N 451.486 3.472 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689593 TVOMKQWESYQAPM-VWLOTQADSA-N 494.592 3.006 0 40 JGAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)NCc3ccc(OC)c(OC)c3)C2=O)cc1 71768980 KRGZGDQTAFDUNX-UHFFFAOYSA-N 465.550 3.321 0 40 JGAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1 72332046 IWTQNTNMLMTZQI-UHFFFAOYSA-N 488.544 3.224 0 40 JGAB O=c1occ(CN2CCCCC2)c(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 79490789 SCBBPCHQZULRAI-UHFFFAOYSA-N 452.477 3.067 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 89643160 GUBLCIGEWUIAGE-KRWDZBQOSA-N 470.547 3.234 0 40 JGAB Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)CNC(=O)c3cc(C)cc(C)c3)C2=O)cc1 97996370 DXBKPXVXRJDMGN-DEDYPNTBSA-N 451.548 3.194 0 40 JGAB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)o1 108113757 YJMJQUYEPBZCPG-XNTDXEJSSA-N 480.404 3.371 0 40 JGAB COCC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 111504771 VPDARQGUMHSCGT-ONNFQVAWSA-N 495.145 3.178 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccco1 223131775 NFQMFCBVRDLIFJ-BJKOFHAPSA-N 465.623 3.446 0 40 JGAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)CCC2 223233527 BDDFGNSQHCYWCG-INIZCTEOSA-N 462.015 3.256 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)s1 223467257 CPFROOWVIJFYAQ-UHFFFAOYSA-N 478.577 3.165 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224494289 PHJRRVRRRFXWJH-IBGZPJMESA-N 494.057 3.338 0 40 JGAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224958509 KNNAJYKBYFFJMT-KRWDZBQOSA-N 459.568 3.241 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)ccc21 225127554 XXNKFPGTUKNEFV-INIZCTEOSA-N 459.593 3.431 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225142428 RZRAOINWKANNSO-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CC1(C)C=Cc2c(c(C[C@@H](O)C(C)(C)O)c(O)c3c(=O)c(-c4ccc(O)cc4O)coc23)O1 225460847 RQWHAEALNYLBCR-GOSISDBHSA-N 454.475 3.435 0 40 JGAB biogenic,in-vitro CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 245230431 RKIHMNPLLJXBCB-YSJGOQGASA-N 457.546 3.018 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 245237811 XKZWHPOEWUNOSI-AVRDEDQJSA-N 485.606 3.406 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)OC(C)(C)C)[C@@H]3C2=O)cc1 248378740 KKTORYBZOWYPJS-DXBBTUNJSA-N 459.502 3.110 0 40 JGAB COc1ccc(CN(C)[C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)C[C@@H]2O)cc1 257224140 FAMCUNKPEYTWQN-UIOOFZCWSA-N 459.590 3.078 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 257227504 FPPDHKMKWJOINI-ONTIZHBOSA-N 476.499 3.052 0 40 JGAB NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccnc(N3CCOCC3)c2)C1 257299809 RRRCGLIGGHXRQZ-MUUNZHRXSA-N 470.573 3.146 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408603464 KEKSZUCWBGJMLA-OAQYLSRUSA-N 498.557 3.019 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1 408665725 QDEQKNURFLLXGB-LATRNWQMSA-N 450.878 3.447 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 408712942 CIQGDPPGCVXIPQ-UHFFFAOYSA-N 493.585 3.305 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(N4CCCCC4)o3)c2=O)=N1 409032728 MWVKBRXNSQRWLW-OWFGXHLJSA-N 477.586 3.382 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)c(C)c1 409054588 AAXRVTGVNKWRHM-UHFFFAOYSA-N 467.595 3.475 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Br)c1OCC(=O)OC 409138533 DFJIGQMVKZBOCD-NTEUORMPSA-N 474.329 3.082 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OC)c1 409143971 OUZACDHPICESHJ-FYJGNVAPSA-N 483.546 3.215 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)cc1 409166685 FFXPNBYIKBFZLZ-ZWKOTPCHSA-N 481.622 3.431 0 40 JGAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)ccc1Cl 409169877 RNROFBHCGHDSSP-PXNMLYILSA-N 474.878 3.500 0 40 JGAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O 409201931 OTKJLVJOKRZVBL-MLPAPPSSSA-N 461.277 3.232 0 40 JGAB COc1ccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c(OC)c1 2055785363 IGELUIDMVGRGQQ-UFHPHHKVSA-N 487.556 3.136 0 40 JGAB O=C(Cn1nnc(-c2ccc(NC(=O)c3cccs3)cc2)n1)Nc1ccc2c(c1)OCCO2 1339582 DYJUJZSYOVANCK-UHFFFAOYSA-N 462.491 3.064 0 40 JGAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ncc(Cl)cc1Cl 3381358 LIOKWWFKXSSFCX-GFCCVEGCSA-N 482.345 3.390 0 40 JGAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(I)cc2C)C1=O 3421428 BYFHSPNDHVPTDH-UHFFFAOYSA-N 457.312 3.429 0 40 JGAB CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 3665967 GDZCKTJAECBXFR-UHFFFAOYSA-N 461.536 3.338 0 40 JGAB COCCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6238966 GIOQUENLTJKBRB-UHFFFAOYSA-N 459.593 3.274 0 40 JGAB COc1ccc(CCNC(=S)N(CCCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1OC 6410169 KJWXAOWACHPIPF-UHFFFAOYSA-N 483.634 3.464 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)Cc1ccccc1 8691189 QDVUZUUIINDPPR-QHCPKHFHSA-N 452.551 3.167 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 8710760 DFFAXJABXQAIAW-INIZCTEOSA-N 453.568 3.447 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)CC1 8725265 PCKOMDVAWADIGR-IBGZPJMESA-N 459.572 3.082 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 8749924 BPUPRYOOIAMAMR-HNNXBMFYSA-N 473.371 3.392 0 40 JGAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2sccc2-c2ccccc2)c(=O)[nH]c1=O 9125784 ZKLNXLLEHDDBQV-UHFFFAOYSA-N 476.558 3.341 0 40 JGAB COc1ccc(C(=O)N(c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1OC 9416254 PUDBPFMJDABDSD-INIZCTEOSA-N 452.326 3.424 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2C1=O 9461807 HYCOLHPPVUKLOF-CQSZACIVSA-N 458.898 3.007 0 40 JGAB COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 9493793 WLBALRADSVWRCL-UHFFFAOYSA-N 486.512 3.406 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 9715707 ULKKTYKLSWCMJJ-HZPDHXFCSA-N 465.597 3.112 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1 9756527 WCGVXPTZKJBRKU-UHFFFAOYSA-N 485.528 3.290 0 40 JGAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 9805929 RSQJPEVDYYQPDQ-UHFFFAOYSA-N 461.609 3.498 0 40 JGAB O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)N1CCN(c2ccccn2)CC1 9899324 RNRUDJPTGIBRBH-UHFFFAOYSA-N 474.590 3.346 0 40 JGAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)OCC(=O)N1CCNC1=O 10384961 NYEHTCBKFZEZGB-ZHACJKMWSA-N 456.458 3.394 0 40 JGAB Cc1cc(I)ccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C 10404175 YQWYRTAIAGAWCR-UHFFFAOYSA-N 487.315 3.107 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 12473223 VVLGUMIBCGKMLG-FFZYEISDSA-N 487.597 3.302 0 40 JGAB COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2nccn2C)c1 12535354 JHMUSSJJXZMWCC-QHCPKHFHSA-N 482.606 3.044 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c2ccccc2N1 12685668 MPJFJXWENUDFPL-QGZVFWFLSA-N 467.526 3.341 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12806297 IKWBVWPZIKOCSR-HXUWFJFHSA-N 486.396 3.459 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)ccc1C 12819210 UJIQVGTZOHOXAT-UHFFFAOYSA-N 451.552 3.287 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CC2)cc1 12852591 KLNCINPSXAVWOF-UHFFFAOYSA-N 478.496 3.346 0 40 JGAB O=C(CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 12989804 NKZBDRHHKGZBST-LJQANCHMSA-N 498.653 3.461 0 40 JGAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1nc(-c2ccc(F)cc2)cs1 12999895 ZOIIKQCTHQHYFR-UHFFFAOYSA-N 492.573 3.423 0 40 JGAB Cc1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 13042312 AIQUEZPHMUQZMA-INIZCTEOSA-N 455.502 3.347 0 40 JGAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 13109262 JDGXDARIIQRTTA-QAPCUYQASA-N 460.460 3.124 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13508250 VRPTZYVXKOEQKL-DEOSSOPVSA-N 479.487 3.247 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 13646685 YXMVLPXNMPNDMZ-UHFFFAOYSA-N 453.992 3.002 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)C1 13843954 OWQPVXFKZAOTJJ-QUCCMNQESA-N 487.597 3.276 0 40 JGAB Cc1ccc(/C=C/c2nc(=S)n(CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)[nH]2)o1 14197740 HLLYROQFJFBVPU-OZSKJFCKSA-N 476.628 3.275 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 14367941 FDJDBAKKVBIONG-PUAOIOHZSA-N 451.523 3.055 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c1 17026319 HNQONULUVWBDJX-UHFFFAOYSA-N 490.589 3.199 0 40 JGAB COc1cc(Br)c(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1OC 17894754 LAUZRMPATKOISJ-CYBMUJFWSA-N 494.338 3.201 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1-c1ccccc1F 18122939 YFJBPJTZWZNJJK-UHFFFAOYSA-N 458.896 3.431 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 19592416 STBASNCJHGGJBO-RNLGNXJRSA-N 492.478 3.275 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)ccc1Cl 20459383 IQBCZTDNKOMQNH-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB O=C(c1cccc(Cl)c1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884418 YUEYUMLUHNKVDZ-UHFFFAOYSA-N 451.939 3.434 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 22605890 QSGXWLQUZJXTHU-UHFFFAOYSA-N 463.606 3.149 0 40 JGAB CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4)c(=O)n3c2c1 23126226 VEZKNBYHRJDXOL-UHFFFAOYSA-N 467.529 3.046 0 40 JGAB O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)Nc1ccc2c(c1)OCO2 23139809 NATSSTGDPNZLOV-UHFFFAOYSA-N 473.555 3.463 0 40 JGAB O=C(Nc1ccccc1)c1ccc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 23882466 GCNDKHMYFWMDOX-RUZDIDTESA-N 457.530 3.423 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1cccc(C(F)(F)F)c1 24974425 SBDIHYFNKIDIJN-INIZCTEOSA-N 476.407 3.276 0 40 JGAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 25061925 OHWRXMPEYIFOGK-DNBYOKIBSA-N 466.047 3.120 0 40 JGAB Cn1ccnc1[C@H](NC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)c1ccccc1F 26920545 JWLJHQXJJLUEIG-RKLYKTOLSA-N 469.561 3.292 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 29552512 BHTRKEVKTKCXOH-HGOJZQILSA-N 499.714 3.397 0 40 JGAB CCN(CC)CCOc1ccccc1CNS(=O)(=O)c1cc(C(=O)OC)ccc1Cl 32929511 NQOHRFNTCQKXTI-UHFFFAOYSA-N 454.976 3.326 0 40 JGAB CCOc1cc(CN[C@@H](C)c2ccccc2)cc(I)c1OCC(N)=O 36612879 NEEATMLVSVAKFL-ZDUSSCGKSA-N 454.308 3.405 0 40 JGAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccccn1 44792350 IIAVJVZTJWIZMS-UHFFFAOYSA-N 460.353 3.356 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1OC 67218684 WZCZEXZJRZXLOW-UHFFFAOYSA-N 471.560 3.185 0 40 JGAB COc1cccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc6c(c5)OCO6)no4)ccc3c2=O)c1 67341530 DBXIJHAMBDNRHP-UHFFFAOYSA-N 470.441 3.192 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 102649137 WSZBCXROWLNWAN-BHHKEHIISA-N 462.340 3.231 0 40 JGAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 104694833 XNOGALSPGDQMJU-UHFFFAOYSA-N 464.956 3.132 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O 222544546 QWBFMAUITWELFY-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222638975 YUHWFWCTBNVHGP-IBGZPJMESA-N 459.612 3.093 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223059915 JTMJBKQHQWUHGX-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223669593 SNTTXFWYRDQVHP-NHCUHLMSSA-N 495.513 3.274 0 40 JGAB C[C@@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223879170 YNYORUFUDSXQKU-ZIAGYGMSSA-N 492.541 3.141 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224323609 ULOQEIKHIRJVNM-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1 224717618 KIFGODBXZOMBBA-UHFFFAOYSA-N 493.629 3.415 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224919701 DKXDQZLPUMHFCF-HSZRJFAPSA-N 489.638 3.041 0 40 JGAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3CN3CCCC3=O)ccc21 225716751 MMPUYDLTLBVMNF-UHFFFAOYSA-N 459.593 3.245 0 40 JGAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCOCC2)C1)N1CCCCC1 257236259 HBJJYTVMCGEEBL-VWLOTQADSA-N 478.033 3.062 0 40 JGAB Cn1nccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1 257255611 KIEDWHFMJQYSSG-UWJYYQICSA-N 489.414 3.495 0 40 JGAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccnc(N4CCN(C)CC4)c3)n2)c1 257261382 LHARUFYVNKSOEH-HSZRJFAPSA-N 458.566 3.276 0 40 JGAB CNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4F)c3)CC2)ncn1 257288668 PVCWSBYKFKFAQK-GOSISDBHSA-N 461.541 3.446 0 40 JGAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)c3cccnn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257328832 XHGRVKCMZVKXHW-LUKWVAJMSA-N 456.562 3.053 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 260793347 NZACGGLUVOTEFW-KGLIPLIRSA-N 470.975 3.398 0 40 JGAB COc1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1Cl 408593836 OMCPYVCZHGCJDG-SNVBAGLBSA-N 477.764 3.425 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(F)cc1 408595242 WBZXGVNTEYHNQT-VIZOYTHASA-N 479.258 3.153 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408665718 WHJNTNSKWSRRNI-UHFFFAOYSA-N 469.494 3.112 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)c1 408667240 SCZZEXRLPKKPAU-YWBKXGLFSA-N 478.501 3.201 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)c(OC)c1 408682871 KCFYVAJYSPWETM-LJQANCHMSA-N 476.533 3.498 0 40 JGAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 408694221 GGCXETDOKOPBOV-FQEVSTJZSA-N 473.595 3.089 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1 409157098 OYMNBURDKDQLOE-UNOMPAQXSA-N 470.503 3.312 0 40 JGAB CCN1CCN(C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409391440 YVXFPVQRBCYPLA-UHFFFAOYSA-N 450.004 3.003 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1cccc(O)c1 590108390 UIPKVECEMMFFIT-TZMCWYRMSA-N 473.414 3.494 0 40 JGAB O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)NC[C@@H]1CCCO1 1087434 IMALZQKEWWFIOO-AWEZNQCLSA-N 453.545 3.484 0 40 JGAB Cc1cc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C 1335260 KIWKTOSPSPVASL-LJQANCHMSA-N 476.982 3.405 0 40 JGAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3413438 NIVYLYXFJSXXFO-GOSISDBHSA-N 460.939 3.031 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCCCC2)cc1 6239810 KWAHZRFXUHEZHZ-XMMPIXPASA-N 490.564 3.164 0 40 JGAB O=C([C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1 8672441 AKRWSCZQWKMELB-APTRMMRNSA-N 477.026 3.383 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 8918468 OHHGAKQLCZCHGB-KMRXNPHXSA-N 498.620 3.483 0 40 JGAB biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@H](C)CCc1ccccc1 9034059 IUPJITUFANYTCI-VLVQHTJOSA-N 452.507 3.001 0 40 JGAB biogenic NC(=O)c1c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)sc2c1CCC2 9126981 DPCFVIGJENFCEK-UHFFFAOYSA-N 458.565 3.069 0 40 JGAB Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1 9138686 LWGRRUGJRZAUAP-UHFFFAOYSA-N 462.022 3.069 0 40 JGAB O=S(=O)(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1 9455844 JAVXUCPUWOCEOX-UHFFFAOYSA-N 472.972 3.087 0 40 JGAB CCOC(=O)c1sc2nc3n(c(=O)c2c1C)N=C(c1cc2ccccc2oc1=O)CS3 9475146 HBNBANHFDNIMHU-UHFFFAOYSA-N 453.501 3.408 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 9588383 IPBLYAUGHWRSJW-OAQYLSRUSA-N 465.428 3.136 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(N[C@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)c1 9631603 ICMWEQSRGKFVGV-IBGZPJMESA-N 459.568 3.087 0 40 JGAB COc1cc(CN(C)C(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)ccc1OCc1ccccc1 9671532 GFHODUUQRMQXKJ-SFHVURJKSA-N 493.585 3.360 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9712858 MUPIUPJUBIFNEZ-DEOSSOPVSA-N 492.553 3.414 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 10031158 GPAPXSVIEOBREX-UHFFFAOYSA-N 458.521 3.441 0 40 JGAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)CC1 12598960 CLQHHAWYAXTYIY-GOSISDBHSA-N 450.601 3.444 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c1 12643185 FINKNLWMHHBKQB-UHFFFAOYSA-N 451.961 3.106 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 12784552 KEFHTZQGZKIGEN-NRFANRHFSA-N 450.004 3.466 0 40 JGAB CCOC(=O)N1CCC[C@@H](C(=O)Oc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)C1 13009895 YCIVWTAXOPPQHN-OAHLLOKOSA-N 452.554 3.347 0 40 JGAB CC(C)CCN(C(=O)CN[C@H](C)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13031554 NRPUGIUDSFZAJB-GOSISDBHSA-N 481.572 3.036 0 40 JGAB CC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(CSc2ncccn2)c1 13041720 JBXMPVTYTNNKSB-UHFFFAOYSA-N 471.560 3.441 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4F)n(C)c3=S)CC2)cc1 13097652 PELNURLXOFSOCE-UHFFFAOYSA-N 461.588 3.030 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)c(=O)[nH]c1=O 13109552 VCYSDHXKZCWPRQ-PXNSSMCTSA-N 495.605 3.046 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 13112200 KVMUOLDEJKGIOC-RUZDIDTESA-N 460.559 3.396 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)Cn2c(C)csc2=O)cc1 13164619 VAWNRTSXAGSVTG-OAQYLSRUSA-N 465.531 3.148 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(Br)cc4)CC3)CC2)cc1 14245543 UMAMMXKSLDJLLG-UHFFFAOYSA-N 491.407 3.216 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCN(c2ccccn2)CC1 14251751 PZYLGMGZIRNPCN-UHFFFAOYSA-N 457.456 3.434 0 40 JGAB Cc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)sc2c1 15391658 MYUQSBGMSHVJQZ-UHFFFAOYSA-N 470.620 3.352 0 40 JGAB COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1 15959594 LODQYOITCVKOKK-FTJBHMTQSA-N 482.584 3.235 0 40 JGAB biogenic Cc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)c1C 17135644 LMNKTUAPFHTDME-UHFFFAOYSA-N 456.543 3.179 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Oc1ccccc1 18151511 CUCAEIWCLHGKIE-UHFFFAOYSA-N 452.532 3.430 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)c1 18244712 CHWFOSHERHAMDI-XGRCMKMKSA-N 460.486 3.109 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1C 20490373 OVVIYBHWQDMBHY-GOSISDBHSA-N 462.568 3.047 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1OC 20490639 MOFSKMIBNWXNAA-UHFFFAOYSA-N 484.977 3.355 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N[C@@H](C)CCc3ccccc3)c(=O)[nH]c2c1 20616756 GZZZRNLEUPSHPH-SFHVURJKSA-N 465.550 3.174 0 40 JGAB Cc1nn2c(NC(=O)CSCC(=O)Nc3ccc(Cl)cc3Cl)csc2nc1=O 20715288 HGFDRIRMMOAYGK-UHFFFAOYSA-N 458.352 3.077 0 40 JGAB Cc1ccc(-c2nn([C@@H](C)C(=O)Nc3cccc(F)c3)c(=O)c3c2CCCC3)cc1S(N)(=O)=O 21806108 PSJZMMBRYAJYNA-HNNXBMFYSA-N 484.553 3.084 0 40 JGAB Cc1ccc(CN(c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1 22231828 BLUVMIWRJSSHRL-UHFFFAOYSA-N 482.558 3.385 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1 22280001 UZGMIRZGCZKJRY-UHFFFAOYSA-N 461.569 3.085 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1Cl 22908919 XWQXLJVFKVKFOP-UHFFFAOYSA-N 477.030 3.147 0 40 JGAB Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(Cl)c(Cl)c3)nc(C)n2)n1 23144537 OZAUVRMCLRJHLD-UHFFFAOYSA-N 455.371 3.285 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)cc1OC 23199788 ZSTRSAIDMQEOBV-GOSISDBHSA-N 466.563 3.176 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)N1CCc2ccccc21 23955803 OLEHIXVFMYKMFT-UHFFFAOYSA-N 467.570 3.098 0 40 JGAB COc1ccccc1[C@H](C)N(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 25328680 JPWKZEOKQWLDSY-HNNXBMFYSA-N 452.960 3.203 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(Cl)c1Cl 25702419 GLWANUXMSNJCPB-UHFFFAOYSA-N 499.347 3.369 0 40 JGAB Cc1c(N2C[C@](O)(c3ccc(Br)cc3)[N+]3=C2CCC3)c(=O)n(-c2ccccc2)n1C 27525047 BTJUCOAOWPXJEY-QHCPKHFHSA-N 468.375 3.117 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)CSc2nnc(-c3ccccc3)o2)sc(C)c1C 28790332 JACUUUFHPUDUGW-UHFFFAOYSA-N 461.521 3.476 0 40 JGAB O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1 31820349 ZMVRKODXMAFGLX-HSZRJFAPSA-N 468.485 3.058 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1cccc(Cl)c1)C2 32074454 SPVPHEKFELKJJJ-OAHLLOKOSA-N 487.965 3.031 0 40 JGAB Cc1nonc1CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32100773 UYXWBPAHLCXZKM-XMMPIXPASA-N 461.522 3.382 0 40 JGAB Cc1ccc(N2C(SCC(=O)Nc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 32640209 PHBGGSAZTDNLMD-ZWKOTPCHSA-N 494.436 3.471 0 40 JGAB Cc1ccc(NC(=O)Cn2cccnc2=O)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 32658380 DVYNKAGMQSBLMH-UHFFFAOYSA-N 480.518 3.306 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3sc(Cc4ccccc4)nc3C)CC2)cc1 32670328 HEGHDGYXPVLLKD-UHFFFAOYSA-N 455.605 3.497 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc3ccccc3c2)c1 32676350 YVFSDLJSGQAOKO-UHFFFAOYSA-N 470.591 3.396 0 40 JGAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cn2nnc3ccccc3c2=S)CC1 32932625 AWKQAHFXPILNBP-UHFFFAOYSA-N 470.407 3.432 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32955210 NDAZQSVNXYLEMD-GOSISDBHSA-N 467.547 3.249 0 40 JGAB O=C(CCNC1(c2ccc(Br)cc2)CCOCC1)N1CCN(c2ccccn2)CC1 40155688 HUEJMYMYPAPBKC-UHFFFAOYSA-N 473.415 3.178 0 40 JGAB COC(=O)c1cccn1C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 58178513 LOFZEYYAUNRRJJ-UHFFFAOYSA-N 473.595 3.173 0 40 JGAB CSCCN1CCCN(CCSC)CCN(CCSC)CCCN(CCSC)CC1 68604325 RVZDSFGFDOWJJM-UHFFFAOYSA-N 496.922 3.440 0 40 JGAB COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(O)nc2ccc(Br)cn2c1=O 96113953 WCGMNSLWCQVBNT-HNNXBMFYSA-N 457.280 3.285 0 40 JGAB biogenic O=C(CN1CCN(Cc2ccc(Br)s2)CC1)Nc1ccccc1C(=O)NC1CC1 96301133 SNJOMUHYQFWTMD-UHFFFAOYSA-N 477.428 3.159 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)cc1C(N)=O 106172109 XTJQBRXRMVJDAU-MOPGFXCFSA-N 451.589 3.037 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NC(C)(C)Cc3ccccc3)ccc2Cl)CC1 222724217 IOTDECBRPNVODL-UHFFFAOYSA-N 450.004 3.027 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223673815 PNMRIJXXFRYOLW-FQEVSTJZSA-N 473.639 3.438 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223801552 KXQXOCBVFCYNRW-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223813112 CIPYRUGWPOULLV-IBGZPJMESA-N 497.617 3.006 0 40 JGAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(Cl)cc2)S1(=O)=O 224582236 XQOVFYVFUHYITB-UHFFFAOYSA-N 480.970 3.453 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225041811 WIVARJRZOBODKB-NHCUHLMSSA-N 473.639 3.256 0 40 JGAB CC[C@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225386973 DWWUISBPXWYHAK-SFHVURJKSA-N 454.976 3.386 0 40 JGAB NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 257297177 RGFNILKVLLEIKV-FQEVSTJZSA-N 456.486 3.431 0 40 JGAB Cc1nc(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cs1 257331657 XTSLZBKNHZBUJR-AVRDEDQJSA-N 491.057 3.108 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408643258 QXBIUYJSMAADQW-FKAWQAEISA-N 470.525 3.261 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408652363 CJLIIPSNURCZIX-ATEVHTGXSA-N 480.520 3.369 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408668872 REGLSARPNHERBC-QCWJHFFHSA-N 458.514 3.489 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@H]1c1ccccc1 408926341 MRZMBBOLIUFQOL-BARSGRSVSA-N 478.570 3.206 0 40 JGAB NC(=O)C1CCN(c2ncccc2CNC(=O)N2CCc3c(ccc(Cl)c3Cl)C2)CC1 511358516 FWUCEEFYYBQGQU-UHFFFAOYSA-N 462.381 3.358 0 40 JGAB COc1cccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)c1OC 643572290 GHMACBVUAAIVPO-UHFFFAOYSA-N 470.566 3.402 0 40 JGAB OC1(CN2CCOC[C@](O)(COc3ccc(F)c(Cl)c3)C2)CCN(c2ccc(F)cc2)CC1 2037946959 IMBKKAARFDILCZ-DEOSSOPVSA-N 482.955 3.092 0 40 JGAB Cc1cccc(CN2CCC[C@]3(CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)C2)n1 2056224361 HHPAKPLPTLHXFG-DEOSSOPVSA-N 457.596 3.228 0 40 JGAB CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 633907 BDYKHWGFLUWTTA-UHFFFAOYSA-N 492.649 3.020 0 40 JGAB O=C(c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O 2474056 BJFJRAJUBHPLFG-UHFFFAOYSA-N 474.432 3.309 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)nc(C)n1 2771482 NHVYUDSYLDQYAJ-UHFFFAOYSA-N 497.396 3.458 0 40 JGAB CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(N)=O)C1 3006942 MSVCYYSWJCKINO-UHFFFAOYSA-N 490.651 3.040 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 3286829 NIFRMELMFKQGER-HXUWFJFHSA-N 464.543 3.398 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2Cc2ccccc2)C1=O 3438990 GTGRFCGSDJCWIV-MHZLTWQESA-N 471.513 3.454 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NCc1ccccc1)OCO3 6446573 CHYNSQDAGUSKDM-IBGZPJMESA-N 451.548 3.313 0 40 JGAB COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)C4CCCC4)[C@H]2C(=O)N3)c(OC)c1 8296622 QWITZBJUESQSDN-GMAHTHKFSA-N 463.534 3.212 0 40 JGAB biogenic,in-vitro O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8825591 DWZNLAPNRSQELS-UHFFFAOYSA-N 456.442 3.285 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8896931 RSGUZHCUYAIORG-OAQYLSRUSA-N 471.579 3.018 0 40 JGAB Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cc(Cl)c3c(c2)OCCO3)c1 9252618 PTILGNVJOKEGKK-UXHICEINSA-N 466.925 3.344 0 40 JGAB C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1 9291849 ULXROULTMJFKNA-FQEVSTJZSA-N 457.578 3.228 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 9335850 NXZDNKBGAQUWBW-HXUWFJFHSA-N 488.997 3.255 0 40 JGAB Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1cccc(C(F)(F)F)c1 9518792 JLCCWWSPFIFJJN-UHFFFAOYSA-N 489.523 3.274 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)c1C 9594618 YXAZMDLOBYWZEM-UHFFFAOYSA-N 460.527 3.121 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9781968 SSMTVJWKYPEOAI-UHFFFAOYSA-N 468.487 3.217 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)Cn3nnc(COc4ccccc4)n3)cc2)cc1 9782418 JBCFWXLNHBFBFN-UHFFFAOYSA-N 458.478 3.152 0 40 JGAB CCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1C 10186895 CYDSZVLUMOXSMW-UHFFFAOYSA-N 478.017 3.383 0 40 JGAB COc1cc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)ccc1O 10294958 ZSICBXXSMVJEMJ-QGZVFWFLSA-N 468.271 3.007 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10338016 NRUJFVRJSZOFES-ZDUSSCGKSA-N 484.958 3.245 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 12437702 KBSUJXHCRRLSSN-LCUIJRPUSA-N 477.498 3.251 0 40 JGAB Cc1ccc(-n2c(SC[C@H]3CN(Cc4ccccc4)CCO3)nnc2N2CCOCC2)cc1 12562368 JQNLLUPIGFFJLQ-HSZRJFAPSA-N 465.623 3.405 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 12567466 CUHUAXLFOSJLKQ-SHACYNPGSA-N 480.546 3.054 0 40 JGAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12801091 QXIFNERXFPUEQJ-HNNXBMFYSA-N 455.363 3.078 0 40 JGAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccccc1 12888000 CVBACQYGCXUIMW-CNBSGPCYSA-N 478.552 3.459 0 40 JGAB biogenic COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)C(C)C)c1 13040775 SGNONZWZGMHAAZ-QHCPKHFHSA-N 474.001 3.456 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(C(C)C)cc2)no1 13505859 PIEYSERTBHTYLI-HXUWFJFHSA-N 456.543 3.154 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508343 YPXGVACSJLXPPG-QHCPKHFHSA-N 465.485 3.009 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508424 BTJUQVDTMLDGSG-RUZDIDTESA-N 475.549 3.487 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508814 UOZLFIQRHCMVMP-SANMLTNESA-N 471.561 3.007 0 40 JGAB CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c2nc3ccccc3nc21 14814764 DCINGTHCRRIEOE-UHFFFAOYSA-N 471.970 3.164 0 40 JGAB Cc1cc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 15378553 RFKIYYJILRKZKN-HXUWFJFHSA-N 450.004 3.123 0 40 JGAB COc1ccc(CCNC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC 15390774 KFSTWDYCKDUWLI-FQEVSTJZSA-N 460.596 3.304 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16001198 KQZUGOOUQZJZAZ-QPXQOZNCSA-N 466.335 3.189 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)[C@@H]1CCS(=O)(=O)C1 16091217 QTBLOYPFBLKMAC-CHWSQXEVSA-N 468.670 3.059 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 18049456 SFNNSXPXYVJNDZ-CYBMUJFWSA-N 469.485 3.036 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1Cl)Cc1cc2cc(C)ccc2[nH]c1=O 19530568 PYSHZQFKGYKLIZ-UHFFFAOYSA-N 480.956 3.242 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)S(C)(=O)=O)cc1 19925864 OQJIMXLABYKWDV-UHFFFAOYSA-N 473.624 3.437 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)Cc2ccccc2)cc1 22349552 BXBGGMGVQFCCCH-UHFFFAOYSA-N 467.547 3.483 0 40 JGAB CC[C@H]1CCCCN1C(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22933660 LMKPVNTYVDCKKR-MJGOQNOKSA-N 470.536 3.321 0 40 JGAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1 23185249 RCPSJZCJOQXNMN-ROUUACIJSA-N 472.655 3.307 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)C1 26089643 ICXUVWFQNCLUKC-OAHLLOKOSA-N 457.577 3.341 0 40 JGAB CCCCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3 28675976 QGECMYGLPVUMPI-UHFFFAOYSA-N 460.581 3.458 0 40 JGAB COCCn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nc2ccccc21 29073676 CVSRMSSDYUPRSK-UHFFFAOYSA-N 455.508 3.410 0 40 JGAB Cc1ccc(NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1S(=O)(=O)N1CCCCCC1 32960618 OBXWTYJPLQNNGD-UHFFFAOYSA-N 468.579 3.368 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 32975598 IVWSMVQZBLOADY-LJAQVGFWSA-N 482.584 3.387 0 40 JGAB Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1 33665399 WOSKXGRMCFQQDC-UHFFFAOYSA-N 457.490 3.136 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3CCCN23)cc1 33779387 GKKOIBLHZUKKEQ-WTGUMLROSA-N 469.335 3.293 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1C 35267946 KGYFAWOHCOLTSZ-UHFFFAOYSA-N 453.564 3.177 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)CC2)c1C 35306472 MJYMGFVIYUZIPV-VWLOTQADSA-N 480.609 3.337 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)cc1 36748270 PRRHELXETDHPNO-FCXSDKNKSA-N 494.500 3.089 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 39760975 OTRNHSCRZSFOBL-UHFFFAOYSA-N 478.014 3.212 0 40 JGAB COc1ccc(CC(=O)N2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1OC 40150296 VPIMEWKPHFKJKL-PMACEKPBSA-N 489.613 3.001 0 40 JGAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4C)ccc32)c1-c1ccc(F)cc1 40392279 FOYGNNZUWMYZGW-UHFFFAOYSA-N 458.453 3.084 0 40 JGAB O=Cc1cc(I)c(I)c(I)c1 40434529 HMOZUVUNDIAPAH-UHFFFAOYSA-N 483.812 3.313 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3C)c2=O)c1 57426883 YTDXGHCTFZJOFN-UHFFFAOYSA-N 453.495 3.368 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)c1 57491053 IBNNADHOOAWYNA-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB O=C(COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NCCCn1cccn1 62573926 DRPVMGKPGGTHEU-MHZLTWQESA-N 496.055 3.467 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67205010 OYVHOVWTHIYHPN-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)C2)cc1 70039826 TXKQWJJXJJODEF-INIZCTEOSA-N 450.461 3.236 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4scnc4C)[C@@H]3CO)cc2)cc1 72321205 SQPNURKBFMKVRW-PXDATVDWSA-N 481.574 3.102 0 40 JGAB biogenic,in-vitro CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102377658 WOEZFTKQMADWOZ-OKILXGFUSA-N 473.879 3.321 0 40 JGAB CN1c2ccccc2[Sn](c2ccccc2)(c2ccccc2)c2ccccc21 195785155 XOQRUIYCPKAPSI-UHFFFAOYSA-N 454.161 3.145 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222915076 YHZWJDMUABNANS-XMMPIXPASA-N 487.666 3.444 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223011036 OFDVJSPNXKQZQQ-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223277441 OBVALBQJPGYEPY-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 224086236 XMHPUBOVUIZNTL-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224661974 GCAOLENNCORDKZ-HXUWFJFHSA-N 459.612 3.031 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225357777 WDPHMJVAENQJJC-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccccc3Cl)CC2)cc1 225498665 XSMFRLNLQXDOLJ-UHFFFAOYSA-N 450.988 3.498 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 225540136 DRKNYOPCJKQEJD-SFHVURJKSA-N 475.586 3.338 0 40 JGAB Cc1nccn1-c1cccc([C@H]2CCCN2CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)n1 257261223 LGFWBXZXSBVBNB-XMMPIXPASA-N 459.598 3.103 0 40 JGAB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(N)=O)C1 257299952 RSHWKTPANMSZSW-KXBFYZLASA-N 464.360 3.158 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CC3CCN(c4ncccn4)CC3)CC2)cn1 257328854 XHJLRWJUGNZRPI-XMMPIXPASA-N 491.640 3.115 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260924076 UZMROMCDEXLROY-PMACEKPBSA-N 459.612 3.093 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)c1 408555963 YDLKKBDSYXYDOV-MRXNPFEDSA-N 452.960 3.074 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc(Br)c2)c1 408571445 BJAYIQDSWWPYJE-UHFFFAOYSA-N 491.411 3.114 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408703214 PSQFBWWGBKQIAH-UHFFFAOYSA-N 497.539 3.461 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(F)cc1 408772135 DGZYYAFKDJWCIQ-ZMUHTPIZSA-N 472.925 3.296 0 40 JGAB COc1cnc(C(=O)N2C[C@H](c3ccnn3C(C)C)[C@]3(CCCN(Cc4ccccc4)C3=O)C2)nc1 585106439 HGTHHBZNWRBJGW-AMGIVPHBSA-N 488.592 3.311 0 40 JGAB Cc1cnn(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cccc(F)c4)C3)c2)c1 585281226 HKAAYJAWRZAFPB-UIOOFZCWSA-N 469.557 3.176 0 40 JGAB COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585287837 TUPFSUIAFVZFJK-KEKPKEOLSA-N 490.685 3.171 0 40 JGAB CN1CCOCCCCC2(CCN(C(=O)c3ncccn3)CC2)COc2ccccc2C1=O 643579846 MOXRSBQTQJNFKB-UHFFFAOYSA-N 452.555 3.051 0 40 JGAB CN(CC(=O)OCC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc(Cl)cc1 2634875 HWBBFSLQZKMJQN-UHFFFAOYSA-N 493.738 3.044 0 40 JGAB Nn1c(S[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)nnc1C(F)(F)F 3227110 ZNCSKGQWNHDPLK-AWEZNQCLSA-N 477.921 3.476 0 40 JGAB COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6198616 VTBOPHPRQAMEKM-UGKGYDQZSA-N 452.559 3.056 0 40 JGAB Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1=O 8613945 XYMDCKNHLQVEFV-UHFFFAOYSA-N 460.515 3.014 0 40 JGAB CC[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(Br)cc1 8890064 LPBOMRORMMUTQR-AVRDEDQJSA-N 456.340 3.410 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 8915625 NABNXKGLTLQSHU-GSWUVMMDSA-N 488.565 3.233 0 40 JGAB CCCc1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191087 PAMOSYKJTPZGMA-QGZVFWFLSA-N 455.584 3.029 0 40 JGAB CCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OCC(=O)N1CCCCC1 9283458 XYKPKGSGTBPEOD-AZUAARDMSA-N 460.571 3.328 0 40 JGAB Cn1c(=O)c2c(ncn2CCSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)n(C)c1=O 9492332 CDEDYTXIXRNIGB-UHFFFAOYSA-N 493.980 3.127 0 40 JGAB CSCC[C@@H](C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)N1C(=O)c2ccccc2C1=O 9709865 CGBWEJDYYSXBTK-IBGZPJMESA-N 462.535 3.031 0 40 JGAB COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)NC1CCCC1 9730359 DTCPFYFJDMNFQR-UHFFFAOYSA-N 457.552 3.295 0 40 JGAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9731194 AKUPMRXYFDGBPS-UHFFFAOYSA-N 452.561 3.234 0 40 JGAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc2c(c1)OCO2 9831550 UTUDZSVLFBLVTH-UHFFFAOYSA-N 495.539 3.265 0 40 JGAB O=C(NCCCn1ccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 9835266 LBLIQACELYJBJU-UHFFFAOYSA-N 458.971 3.104 0 40 JGAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9984485 QTKQUFDMKAGBKD-GOSISDBHSA-N 471.608 3.428 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(C(C)(C)C)cc1 10734058 XNKWQYGCWSMDFT-KRWDZBQOSA-N 459.564 3.433 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718269 ZGTSCLQJHLIHAG-ZDUSSCGKSA-N 472.430 3.281 0 40 JGAB Cn1c(=O)c2c(SCc3ccc(Br)cc3)nc(-c3ccco3)nc2n(C)c1=O 11758285 QSLQWTWJJFRLBK-UHFFFAOYSA-N 459.325 3.342 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12322960 PKMRFDFSIUTNPS-NSHDSACASA-N 469.851 3.497 0 40 JGAB COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1 12481530 NOZSTWZCBJMMCA-GOTSBHOMSA-N 465.594 3.461 0 40 JGAB biogenic,in-vitro O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccccc12)N[C@H]1CCS(=O)(=O)C1 12549942 KWDXQBXWPRULPF-HNNXBMFYSA-N 492.420 3.455 0 40 JGAB CCn1c(SCC(=O)N(Cc2ccccc2)CC(F)(F)F)nc2cc(S(N)(=O)=O)ccc21 12603935 SYHFVFARXQVKBP-UHFFFAOYSA-N 486.541 3.387 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1S(=O)(=O)N1CCCCCC1 12605593 KCTOFBNTPMSGCK-UHFFFAOYSA-N 476.576 3.467 0 40 JGAB Cc1ccc(CCC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1Cl 12890063 PTQFDRJRGFNVID-UHFFFAOYSA-N 463.987 3.106 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1F 12915088 CWYFONJVSVUFLD-CQSZACIVSA-N 466.506 3.014 0 40 JGAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N(CCc1ccccc1)c1nc2ccccc2s1 12971852 VGYXWENTJOMFCZ-GOSISDBHSA-N 496.614 3.038 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 13117499 OWXFDFZDOVNEDN-LJQANCHMSA-N 493.585 3.451 0 40 JGAB COc1ccc(S(=O)(=O)NCC(=O)N(Cc2cccs2)[C@@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503041 IJJXLOJGGOFQGC-OAQYLSRUSA-N 495.667 3.003 0 40 JGAB CC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1 13505538 URKAFBSFXMMWGB-NRFANRHFSA-N 454.550 3.345 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccc(C)o1 13508361 SZHKYSXMWFZQFB-VWLOTQADSA-N 491.548 3.269 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508653 RVDBULRWFSQNSD-HSZRJFAPSA-N 463.563 3.338 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 13856864 SPVBERMWADVLIE-SIGNIYTHSA-N 456.498 3.265 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 14094699 MQYNJJQPUCTCDY-SANMLTNESA-N 462.550 3.063 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H](C)NC(=O)c3ccco3)c2)c(=O)n(-c2ccccc2)n1C 14246589 WNHBDKCOZVTPJL-INIZCTEOSA-N 487.516 3.087 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O 15843139 OCWPHDYQWYSKJT-UHFFFAOYSA-N 461.971 3.005 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1 16009618 UQTRMPYBHWCOTJ-BOCITWAFSA-N 473.916 3.213 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(C(N)=O)cc1)CC2 16729196 CSCNTHPLQKDPCK-QHCPKHFHSA-N 452.532 3.139 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccccc1 20636908 JEWROYZIFQSRGT-PMACEKPBSA-N 474.483 3.234 0 40 JGAB O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1 20862545 BBQQZIUUMDBHPO-PLQXJYEYSA-N 498.528 3.385 0 40 JGAB CCOc1nn(CC)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1 21011453 NLFLPRZSCAHEPG-UHFFFAOYSA-N 450.521 3.275 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1C 22247266 RNPDUSJJKLSDHS-DEOSSOPVSA-N 464.587 3.478 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 22532116 HMOZVKNRSSHBCB-BFUOFWGJSA-N 465.959 3.034 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 23936825 BBRCKMFDAMJPJZ-DEOSSOPVSA-N 465.575 3.291 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc(-n2cncn2)cc1 23982466 APJXCPIETNJRGJ-MRDQGFSESA-N 468.517 3.065 0 40 JGAB O=C(Nc1ccccc1-c1nc2ccccc2s1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 23996678 CYUWJRZEAHVHRI-AWEZNQCLSA-N 468.560 3.067 0 40 JGAB O=C(Cc1csc(-c2ccccn2)n1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 24678267 MXULJDMUUMXBRS-UHFFFAOYSA-N 496.536 3.300 0 40 JGAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)NCc1ccc2c(c1)OCO2 24776067 RGCJIVIGZDPGSO-OAHLLOKOSA-N 471.510 3.472 0 40 JGAB CN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C(=O)N(C)C1=S 33721954 FPCNDNJUVVWWRI-UHFFFAOYSA-N 461.902 3.095 0 40 JGAB CC(C)Oc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc1 38486672 IYOJZDYXZUSGOO-UHFFFAOYSA-N 461.457 3.061 0 40 JGAB Cc1noc([C@H]2CCCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCC[C@H](C)C4)c3)C2)n1 40156244 AJFXMPZFFOCHRJ-YOEHRIQHSA-N 466.991 3.472 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1NCC(F)(F)F)n2C 48310987 BIOAMCIJBFDLCW-UHFFFAOYSA-N 483.516 3.369 0 40 JGAB CC(=O)NCCNC(=O)[C@@H]1Cc2cn(Cc3c(C)noc3C)c3cccc(c23)[C@H](CC(C)C)N1 49171785 QYZAKOBQCIHDQM-GOTSBHOMSA-N 465.598 3.148 0 40 JGAB biogenic,in-vitro Cc1cc2nn(CC(=O)Nc3ccc(Cl)cc3F)c(=O)n2c(N2CCc3ccccc3C2)n1 57505881 YORYJZZLNJRIPK-UHFFFAOYSA-N 466.904 3.193 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCCn3cccn3)cc1)CC(O)=N2 72405103 KHRFBMCNHHCGKV-QGZVFWFLSA-N 455.482 3.246 0 40 JGAB Cc1cnc(CNC(=O)c2ccc3c(c2)[C@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccn2)cn1 96156393 GEWJFBGXDRQFDP-OAQYLSRUSA-N 482.548 3.075 0 40 JGAB CC(C)Oc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)n2)cc1 101271012 AOILCJPTXDJCMR-MOPGFXCFSA-N 450.430 3.156 0 40 JGAB COC(=O)C1=C(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)S[C@@H]2CCCCC[C@@H]12 102774616 NKZBMHHUAQUKHT-LISAXSMJSA-N 459.637 3.222 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)C(C)C)c1 103012888 DHDUDGLZWACJAD-MIGIFJNASA-N 477.671 3.412 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(OC)c1)S(=O)(=O)c1ccccc1 223490543 FVBGOPKBLHLSTD-UHFFFAOYSA-N 484.574 3.484 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223566700 NNPVDOZMCKKBKF-SFHVURJKSA-N 480.030 3.276 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1nnc(-c3ccc(Cl)cc3)s1)O2 223655262 KRQYLJDCMJQGLC-INIZCTEOSA-N 464.956 3.333 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223877147 DRDRUNMIMAOVKT-IBGZPJMESA-N 489.613 3.376 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224238336 VLHHCCJYUPWSDS-QFIPXVFZSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224323718 BPZMXBRDROLLKW-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C)c(C)c2)S1(=O)=O 224583581 NPKUHZSDBGTYEX-UHFFFAOYSA-N 474.579 3.417 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224761198 CPEJORRLZHAIAT-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OCC 225498518 CLXZBXCZVKBJFK-UHFFFAOYSA-N 476.595 3.210 0 40 JGAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257326767 WYNFRZPPGFGACE-UGKGYDQZSA-N 455.555 3.032 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260710483 COXXFBMPAPAPCQ-OAQYLSRUSA-N 473.639 3.054 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260979542 NULKWBTYPOHOGI-UXHICEINSA-N 489.638 3.102 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408577928 JLOKYYBJNSMANA-NFBKMPQASA-N 479.577 3.223 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408652574 DJFIWPNABIISCA-HSRATRFUSA-N 488.540 3.498 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1 408876030 MGQFUQIGZGGEIW-LVSKKATPSA-N 453.951 3.473 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 409085519 DCTYAYOQWCJFLJ-KIUQOZPWSA-N 467.668 3.248 0 40 JGAB COc1cc(CO)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 409109325 BSCVNUVBZHYZTN-UHFFFAOYSA-N 454.669 3.213 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 409239543 HFOGVWMVVWFUDI-LDADJPATSA-N 461.430 3.185 0 40 JGAB CN1CCN(C(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)CC1 409412459 LZKIFYRUHGMNHA-UHFFFAOYSA-N 488.411 3.269 0 40 JGAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccncc1)CC2=O 514287592 OQMICTDFEXLRRU-VJQMVFROSA-N 476.621 3.412 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N[C@H]1CCc3cc(OC)c(OC)cc31)C=C2 524731576 CMOPWYYDZILRKR-FQEVSTJZSA-N 466.534 3.270 0 40 JGAB biogenic COc1ccc(C(=O)[C@@H](NCCc2ccc(OC)c(OC)c2)c2oc(C)cc(=O)c2O)cc1 1547139255 RALHXAKPTZQNOC-JOCHJYFZSA-N 453.491 3.436 0 40 JGAB biogenic O=C(C1CCC1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[nH]2)CC1 1325032 FCKJYOPBDPXIQD-UHFFFAOYSA-N 461.353 3.376 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(F)cc5)C4)nc32)c1 1334039 LCBQUXSIFCLJCK-GOSISDBHSA-N 460.513 3.339 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(F)c(Cl)c1 2655019 KRCBETUSJCFZDA-UHFFFAOYSA-N 466.874 3.346 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnnn3-c3cc(OC)cc(OC)c3)sc2c1 6631263 XHABKDXODPRURQ-UHFFFAOYSA-N 472.552 3.419 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 8670791 SKKLFPDPTBZLAG-UHFFFAOYSA-N 486.937 3.352 0 40 JGAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(Cc2nc3ccccc3c(=O)n2Cc2ccco2)C1=O 8734349 YTJVZIYTERXOGD-XMMPIXPASA-N 464.428 3.283 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 8755783 SAWWFSKVHIYWAB-AREMUKBSSA-N 488.475 3.246 0 40 JGAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)NC(C)C)cc1 8764613 OZEYJWFRDYIZNQ-DEOSSOPVSA-N 455.555 3.284 0 40 JGAB biogenic COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)CC2 8792565 VEGRVEQVGIJLAW-QHCPKHFHSA-N 474.561 3.094 0 40 JGAB biogenic COc1ccccc1N1CCN(S(=O)(=O)c2ccc(I)cc2C)CC1 8901229 PXAVYWBLVFFVDJ-UHFFFAOYSA-N 472.348 3.119 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cc2c(C(=O)O)nnn2-c2ccc(Br)cc2)cc1 9222796 RUFQUAKJAMEEEY-UHFFFAOYSA-N 473.283 3.086 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)/N=c3\sccn3Cc3ccccc3)CC2)cc1 9384830 WRUOZIVAGLHFMB-IZHYLOQSSA-N 483.615 3.329 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1 9439017 CPYHXIQSCGDWLZ-UHFFFAOYSA-N 467.503 3.469 0 40 JGAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnnn2C)cc1OC 9485981 IWCPGCLHURFTEW-FQEVSTJZSA-N 465.539 3.056 0 40 JGAB O=c1[nH]c2ccccc2nc1/C=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 9548455 JAXHBCVAGDOXRG-YRNVUSSQSA-N 463.515 3.374 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)N1CCc2ccccc21 9664066 KKMJUMLEGQCVKB-FQEVSTJZSA-N 459.340 3.336 0 40 JGAB O=C(Cn1cnc2sccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9664797 WVQPXBCQPVJBTD-UHFFFAOYSA-N 480.999 3.315 0 40 JGAB CC1=NN(Cc2ccc(F)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2[C@@H]1C 9707526 OEHDXWQGJXUDKN-OAHLLOKOSA-N 464.476 3.180 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1c(C)cccc1C 9749988 RHKXEQWBPFDSEQ-FQEVSTJZSA-N 475.586 3.439 0 40 JGAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCN(C)C)cc1 10111590 YSMCYEZDFPTFJN-UHFFFAOYSA-N 467.591 3.382 0 40 JGAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232316 SPIHQQWNYQOKBN-KRWDZBQOSA-N 460.277 3.313 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)n2)c(F)c1 10994305 CZNWBNLOVOJKID-UHFFFAOYSA-N 459.503 3.101 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)c1 11917315 SUNYHNFXXOMEEX-UHFFFAOYSA-N 471.604 3.355 0 40 JGAB O=C(Nc1ccnn1C1CCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12552582 KHFJLCHKLNCKFB-UHFFFAOYSA-N 487.626 3.262 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2cc(OC)c(OC)cc2C)NC(=O)N[C@@H]1c1ccccc1 12598773 LSGZTDKSJJOGHS-HSZRJFAPSA-N 453.539 3.315 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3 12642470 FKKFEPRGHABRKM-PDGNJTGUSA-N 483.565 3.091 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12770177 FAYDTFUYMRKAII-VGSWGCGISA-N 487.578 3.067 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCCC(c1ccccc1)c1ccccc1 12804770 DUTBTIDGFROKBZ-UHFFFAOYSA-N 480.586 3.465 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)nn1-c1ccccc1C(F)(F)F 12931363 RERIMQYCSFHJKH-UHFFFAOYSA-N 451.426 3.216 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 13027369 SBQNYSMLHUSADQ-BQYQJAHWSA-N 472.925 3.429 0 40 JGAB CCNC(=O)c1sccc1-n1c(=O)c2ccccc2n(Cc2ccc(N3CCCC3=O)cc2)c1=O 13718691 VPXBLBNMWUQJCP-UHFFFAOYSA-N 488.569 3.139 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 15019639 XFHBPKGNHPFKLA-HDICACEKSA-N 479.672 3.454 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(Br)cc1 16137961 QFWBKOPAJJULCN-KRWDZBQOSA-N 470.323 3.139 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)NC(=O)NCc1ccccc1 16791630 LJQGONYQQJSWJF-AEFFLSMTSA-N 466.563 3.082 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c(C)c1 17358091 OWMWABVHEYAJKK-UHFFFAOYSA-N 455.624 3.361 0 40 JGAB CCCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1 18194931 FTQREPIZYWKGAH-TWLJRWAQSA-N 464.518 3.210 0 40 JGAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)n3)cc21 19796501 CZMSZCYPWUAYSO-ZDUSSCGKSA-N 476.514 3.179 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)sc2c1CCCC2 19932767 FLYSQWZVPVOPFL-HNNXBMFYSA-N 484.983 3.233 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N[C@H](C)c1ccc(Br)cc1 20015912 AVBHALAYPGOSRN-GFCCVEGCSA-N 459.337 3.095 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN1C(=O)c2cccc3cccc1c23 20043716 ONECZXPQNHTBEH-UHFFFAOYSA-N 453.520 3.134 0 40 JGAB Cc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1 20355888 DRESWWIMABPORQ-UHFFFAOYSA-N 494.392 3.404 0 40 JGAB O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1cccc(F)c1 21945015 XWLGRBIKSBIRTK-QHCPKHFHSA-N 498.532 3.383 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 22246901 LZKJSOFJFUWWFS-XMMPIXPASA-N 493.629 3.242 0 40 JGAB CCCOc1ccccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 22355617 NVOLSNNOSUHOTQ-UHFFFAOYSA-N 487.622 3.344 0 40 JGAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CCN(c2ccccc2)CC1 22358727 MOQOOGQNQDFXEB-HXUWFJFHSA-N 477.634 3.291 0 40 JGAB CN1CCN([C@@H](CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)CC1 22798359 VGOMMDKGNYANMJ-DEOSSOPVSA-N 479.602 3.349 0 40 JGAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(Cn2ncn(-c3ccccc3C)c2=S)CC1 22924602 CYDCKONXXMXYCC-NRFANRHFSA-N 455.559 3.340 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl 23230888 ZEWRZKKBNQJFAW-UHFFFAOYSA-N 499.347 3.369 0 40 JGAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23995725 NAEJFUWVAIRGKT-UHFFFAOYSA-N 490.585 3.058 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 24835050 UZMGFBLUOYKDPD-OAHLLOKOSA-N 480.517 3.104 0 40 JGAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 30663033 XAIRXUBSABDFQU-UHFFFAOYSA-N 492.495 3.277 0 40 JGAB COC(=O)c1ccc(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(OC)c1 31701193 ZJBYBFCZQUPSLA-UHFFFAOYSA-N 487.862 3.277 0 40 JGAB C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 32719029 OTECCJSZPCBPLQ-NGVVTVSOSA-N 492.605 3.384 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(Cl)c(C(=O)O)c1 33524872 OVLGJMYGDSITQO-UHFFFAOYSA-N 487.969 3.182 0 40 JGAB Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc2)n1 34886267 CMJZNKMWTFCATJ-UHFFFAOYSA-N 456.593 3.366 0 40 JGAB O=C(CN1CCN(c2ncccn2)CC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 36447009 ZNLMRUHSEQKJHH-UHFFFAOYSA-N 461.591 3.409 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)C1 36988448 MCNHCDHHWXZUGG-SFTDATJTSA-N 459.594 3.288 0 40 JGAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(NC(C)=O)cc4)c3=O)n2)cc1OC 64998804 MRAOXZNGAVCQLN-UHFFFAOYSA-N 489.488 3.180 0 40 JGAB Cc1cc(C)n(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1 67255224 ULNNTKHSFUMVEI-IBGZPJMESA-N 452.576 3.435 0 40 JGAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)NCCCc3ccccc3)C3=C2C(=O)OC3)cc1 71326873 BBZIULQZQHTSAY-QFIPXVFZSA-N 451.548 3.035 0 40 JGAB NC(=O)c1c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)sc2c1CCCC2 95626456 KAFRTTGHVFZYBX-UHFFFAOYSA-N 469.636 3.092 0 40 JGAB Cc1c(Cl)cccc1Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)s1 95926557 PAWLYHUGQFSMQI-UHFFFAOYSA-N 497.090 3.395 0 40 JGAB Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@@H]2[C@H]31 100564993 DAPPNHWZEJNIAA-WYQOWTGZSA-N 452.510 3.277 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100773206 AWHFYSBANOKGMC-RDGPPVDQSA-N 469.623 3.074 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222371910 NWIUGLKTLXIPCR-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB C[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668203 PNQUKVQBOTWTRZ-ZDUSSCGKSA-N 458.458 3.120 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)COc1ccc(C)cc1 222798077 UWNBYKILNWYKHE-LJQANCHMSA-N 460.596 3.304 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222876840 UVDRLHKEPTWBSC-QFIPXVFZSA-N 493.629 3.396 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 222879614 ACSCQTPPHWBHNK-HXUWFJFHSA-N 497.592 3.227 0 40 JGAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 222995328 SFDQAAYHXKYJTI-HOTGVXAUSA-N 456.353 3.250 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223361930 KNYIWFCKMQSREM-KHYOSLBOSA-N 480.392 3.188 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223698074 KDKAGQMVBZXLNR-JOCHJYFZSA-N 491.629 3.356 0 40 JGAB C[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223875088 ILXXHMMMSBDPOC-HNNXBMFYSA-N 473.016 3.167 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224220474 LFROZJVEHGFGJQ-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224778098 IDUZQICRCNCZQJ-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)CC1 224783072 ADPNZYRTIXUTIL-UHFFFAOYSA-N 488.606 3.240 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 225406284 BDEWEUUSVOHGHQ-ZWKOTPCHSA-N 458.555 3.423 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225432667 QNXOFKNATCSRSQ-HSZRJFAPSA-N 473.639 3.137 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 225436776 DMWMYVILFWFGKE-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225492892 GNLNWUMRYUUTGP-UHFFFAOYSA-N 478.933 3.246 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)s1 225509355 ZMOJNTAGGPIKTQ-UHFFFAOYSA-N 492.604 3.473 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 229940423 ZZEXGAKMCXGTQY-CBUXHAPBSA-N 486.524 3.005 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230165 MQTZZZZCWZOLCQ-QDMVCWPOSA-N 452.482 3.190 0 40 JGAB Cc1nn(C)cc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257247315 IYKMTQMQAOGTIB-DEOSSOPVSA-N 461.006 3.435 0 40 JGAB CCc1nccn1CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257257089 KOBDYVSPGAZDNJ-VWLOTQADSA-N 489.016 3.036 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 260895123 GXJBJRRVQXFSIH-YJBOKZPZSA-N 499.416 3.491 0 40 JGAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408591717 JDYBXFRCUIUTQY-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)CC1 408616828 BFWQIPQCIBVLST-VMPITWQZSA-N 497.661 3.344 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)sc2c1CCCC2 409111856 DJGQFQICMCQIGE-UHFFFAOYSA-N 450.582 3.435 0 40 JGAB CCN1CCOc2ccccc2CCCCC2(CCN(CC(=O)Nc3cnn(C)c3)CC2)C1=O 643589561 WRXBYNOUFNXTNA-UHFFFAOYSA-N 467.614 3.095 0 40 JGAB O=C(O)CC[C@@H](NC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1)C(=O)O 1619017 MKUBWWUWCKDOCT-OAHLLOKOSA-N 462.384 3.440 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 2060480 QDZZGUOPIBPZIO-GJFKPFFXSA-N 498.560 3.487 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(I)cc1 3292334 BGJJYHFVCJBDND-UHFFFAOYSA-N 455.248 3.453 0 40 JGAB CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 8613828 GGNWMCKZFWBJHZ-UHFFFAOYSA-N 451.961 3.469 0 40 JGAB CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)[C@@H]1CCS(=O)(=O)C1 8684930 JFLMIPBPOKEBOC-MRXNPFEDSA-N 485.484 3.036 0 40 JGAB CCOC(=O)N1CCN(C(=O)CCc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)CC1 8764949 LDIUDTMIJUOLIG-UHFFFAOYSA-N 486.565 3.447 0 40 JGAB biogenic Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2CCc2ccccc2)n(C)c1=O 9130649 QZBJNBLFFYAZBU-UHFFFAOYSA-N 471.605 3.131 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(=O)Nc4c2ccc(Cl)c4C)N2CCC[C@H]32)cc1 9348584 XHZAAVNLHZCGDE-PLOUGOBLSA-N 451.910 3.088 0 40 JGAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9479340 IQLWSNTVCNXRSH-APWZRJJASA-N 450.557 3.250 0 40 JGAB CCCC[C@H](Sc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)O 9517931 DMXMBNKKXYPHBS-DOMZBBRYSA-N 464.569 3.274 0 40 JGAB Cc1ccc(NC(=O)c2c(C)nn(CC(C)C)c2Cl)cc1S(=O)(=O)N1CCOCC1 9579466 LPDGRTACWNSCKC-UHFFFAOYSA-N 454.980 3.083 0 40 JGAB CCOc1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCC1 9580517 QUFRZJNMFKBRCY-UHFFFAOYSA-N 471.579 3.178 0 40 JGAB O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9603253 RTNAQIFKYLYBHH-UHFFFAOYSA-N 455.580 3.049 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 11865586 YAZPBEBSTNSXGF-ZAMGYDSWSA-N 496.560 3.309 0 40 JGAB biogenic CCCN(C(=O)c1ccc(OCc2ccncc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12522186 WQHVWQWCPWBBBG-UHFFFAOYSA-N 485.544 3.198 0 40 JGAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCN3CCOCC3)c(=O)cc21 12655496 VTZWFBXLBGJDAE-NRFANRHFSA-N 483.609 3.081 0 40 JGAB biogenic O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12730205 LQUIAEIURXVNIF-UHFFFAOYSA-N 497.470 3.364 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](NC(=O)c1ccccc1F)C(C)C 12749662 WMFRXYMPYMLJAQ-JOCHJYFZSA-N 491.585 3.402 0 40 JGAB O=C(c1ccc(COc2ccccc2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12773253 NOGDHTKJZHFBSV-RUZDIDTESA-N 458.514 3.390 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCc2ccc(F)cc2)C(=O)[C@]31C 12871505 NZRYVUZCFKOPIU-HAWMADMCSA-N 478.524 3.099 0 40 JGAB biogenic COc1ccc(Br)cc1CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 12884524 XAKZFQWEDZTZGO-OAQYLSRUSA-N 478.318 3.022 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4c(c3)OCCO4)CC2)cc1C 12926347 HTQCVGLVQMYCII-UHFFFAOYSA-N 458.580 3.134 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCc4cccnc4)cc3s2)cc1 13688803 ATZOUIIEJBSGKW-UHFFFAOYSA-N 454.533 3.431 0 40 JGAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 13816944 IXAFMVQQJFKYBX-NLJXWPIHSA-N 485.515 3.316 0 40 JGAB CCCCn1c(CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc2cc(S(N)(=O)=O)ccc21 15032839 FYQLZZXUXUQHKZ-UHFFFAOYSA-N 485.658 3.028 0 40 JGAB Cc1ccc(-n2nnnc2-c2cnc(NCCC[C@H](N)C(=O)O)nc2-c2cccc(Cl)c2)cc1 16311597 XSQDJNTZVQGFER-IBGZPJMESA-N 478.944 3.352 0 40 JGAB COc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc1OC 17136106 NLUGZPUGKOZSGT-UHFFFAOYSA-N 465.535 3.081 0 40 JGAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19628279 UATSCKIRTMVNFX-GOSISDBHSA-N 492.553 3.186 0 40 JGAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Br)c1 20019046 MTVWVRJKUBETPK-OAHLLOKOSA-N 467.385 3.490 0 40 JGAB COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4nnc(C(F)(F)F)s4)CC3=O)c2c1 20259448 FECUDJBLJLFJMJ-NSHDSACASA-N 453.446 3.077 0 40 JGAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[C@H]2CCCC[C@H]2C1 21905561 AZWJIBGYAOQMFU-MOPGFXCFSA-N 450.601 3.335 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cs1 23957227 RLIMIJYPSDMLDH-DEOSSOPVSA-N 478.530 3.338 0 40 JGAB COc1ccc(C)cc1[C@@H](C)NC(=O)CCNS(=O)(=O)c1ccccc1Br 24647629 BXCIFLQIBCHSQT-CQSZACIVSA-N 455.374 3.312 0 40 JGAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(N2CCOCC2)cc1 29191234 UYLKZVBTMVMFBW-UHFFFAOYSA-N 463.504 3.088 0 40 JGAB COCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1C 32125308 KTZCGGIRMUIQDD-KGENOOAVSA-N 468.579 3.094 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC[C@H](c2nc3ccccc3s2)C1 32983650 JUMVOKVXUIPEIR-INIZCTEOSA-N 491.660 3.327 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44857308 XHDHMDZMARBBRB-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287504 NLJRKMVCDKJLBL-RUZDIDTESA-N 478.593 3.305 0 40 JGAB CCc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1 67338089 QMPNNVYHQMIPBO-UHFFFAOYSA-N 481.622 3.363 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100750934 YYXJGWOZPDLZDS-VACTTWQNSA-N 485.536 3.086 0 40 JGAB CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)Nc3ccccc3)N2c2ccccc21 103457694 PZHKOCOBRBNEPO-IZFXNUPESA-N 457.530 3.080 0 40 JGAB CN(Cc1ccccc1)C(=O)C1CCN(C(=O)[C@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 199424617 PYTXGYQTBDDAPW-VWLOTQADSA-N 489.547 3.309 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(OC)cccc3OC)CC2)cc1Cl 222599963 AXRVDMVCEPYHJD-UHFFFAOYSA-N 497.013 3.473 0 40 JGAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCCC1 223850055 YXACRYDSXYXAHY-GOSISDBHSA-N 478.636 3.454 0 40 JGAB C[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224114458 OPHQWUWVMRAFTR-KRWDZBQOSA-N 476.595 3.105 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc(Cl)cc3)CC2)cc1 224350871 VCECSBUASUMFNE-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224508676 VGFTZLHXUJRJRP-JOCHJYFZSA-N 487.666 3.465 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224571286 ARWJLNKSUUZLHW-JOCHJYFZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224857676 DRZPGWVCMDTUKD-LJQANCHMSA-N 477.602 3.152 0 40 JGAB C[C@H]1CCCC[C@@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N[C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O 247979526 GAYZXSULDPNZOI-CUFVDVMRSA-N 494.636 3.287 0 40 JGAB CNc1cc(Nc2nccc([C@@H]3CCCN(S(=O)(=O)c4ccc(C)c(C)c4)C3)n2)ncn1 257209168 BPGPBEXSKSTDRT-QGZVFWFLSA-N 453.572 3.237 0 40 JGAB COc1ccc(NC(=O)CN2CC[C@@]3(CCCN3CCc3ccccc3)[C@@H](O)C2)cc1Cl 257209667 BRJRKQSGEGXINX-ZCYQVOJMSA-N 458.002 3.431 0 40 JGAB CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(C(=O)NCCc2ccccc2)ccc1=O 257258521 KUIQYFBPSFLOQC-DEOSSOPVSA-N 456.546 3.222 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CCN2C)c1 257263293 LPDYXAYFIBLYGP-RUZDIDTESA-N 456.590 3.241 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261037052 YCGUZJPVGOTQKD-OALUTQOASA-N 477.602 3.232 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)cc1Cl 408620383 JJKMLLXUFALWGR-SFHVURJKSA-N 450.988 3.498 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c(OC)c1 408657956 KGSGOUBFJFACMM-CQSZACIVSA-N 491.338 3.310 0 40 JGAB Cc1c(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408658756 IQADSRIYYRSRTD-GNTOHDJUSA-N 497.773 3.314 0 40 JGAB CN1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O 408812118 BFTFJSJVMSXIFS-WTKPLQERSA-N 498.092 3.183 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncccc3C)n2CC)cc1 409155209 QHOUFFABNINDPF-QGZVFWFLSA-N 482.610 3.378 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@@H]1c1ccccc1 409331487 FXCSIZMPSZSKAN-FBHQFGEZSA-N 464.543 3.012 0 40 JGAB O=C([C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 526052526 LMTBLHZUJXDZBY-KJWPAHLWSA-N 453.542 3.061 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCO[C@@H](c3cccc(Oc4ccc(C)cc4)n3)C2)CC1 585262161 YULRRCUMLSYAMK-JOCHJYFZSA-N 467.566 3.357 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccc(F)c2)CCO1)N1CCOCC1 585287483 XYCJXWSRTXIVDD-XMMPIXPASA-N 476.932 3.018 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccc(C)cc1 779775 ZNOOCHBVVYXABY-KRWDZBQOSA-N 452.960 3.148 0 40 JGAB COc1ccc(CCNC(=O)[C@H](C(=O)c2ccccc2)n2cc(Cl)ccc2=O)cc1OC 819458 GDAXYSQLXATYMS-QFIPXVFZSA-N 454.910 3.302 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc2c1 893687 AXQVXNRGYJIASA-RDPSFJRHSA-N 456.550 3.408 0 40 JGAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccncc2)n2ncnc2N1 944370 IWCJDPGHYJVYKS-MRXNPFEDSA-N 458.263 3.205 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1 2783672 JQJCCWVEAWTWNM-JCAJYURWSA-N 485.009 3.285 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 3200470 IRUFXQXEHPGNMG-UHFFFAOYSA-N 468.575 3.474 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc(O)cc1O 3303552 VDHLSZAKRJYIAX-UHFFFAOYSA-N 475.548 3.297 0 40 JGAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OCc2ccccc2)cc1 4108508 OJSVJSVBTNXCCH-FCBCXNLDSA-N 454.519 3.432 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 8451823 FQMBLAIFOYBASD-YJADQXIJSA-N 478.570 3.291 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1=O 8727245 WKNBARCQOJBMMA-PKOBYXMFSA-N 467.547 3.306 0 40 JGAB C[C@H](Sc1nncn1CCc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8749470 AHPNZSIFFVKVHQ-INIZCTEOSA-N 491.664 3.486 0 40 JGAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(OC)cc1OC 8994987 RBQPEZMLUUJWFR-UHFFFAOYSA-N 456.543 3.156 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1)[C@@H]1CCS(=O)(=O)C1 9051033 RTZBGGMABWRUPV-LAUBAEHRSA-N 497.573 3.293 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)OCc1ccccc1 9060779 MWUKFNMFKHTZBE-QZTJIDSGSA-N 450.969 3.158 0 40 JGAB CC(C)C[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9216241 IVSKKBYSIIJDHG-HSGJQSDISA-N 451.954 3.349 0 40 JGAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)o2)c1 9275084 QSRQYDWLBOJQJQ-IRXDYDNUSA-N 470.551 3.404 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1F 9665081 UMNWWSDGIXQPKJ-KRWDZBQOSA-N 475.325 3.468 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1 9666746 KZINQWLVLRCBDW-UHFFFAOYSA-N 464.522 3.483 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 9745480 OLQCFUMCWYAELJ-SFHVURJKSA-N 479.986 3.037 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 10295561 SJWKXFCNFZFSRS-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(C(C)C)cc5)CC4)ncnc32)cc1 11665826 MAPBBVLOINGCMC-UHFFFAOYSA-N 471.565 3.370 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCCc1nnc2ccccn12 11915150 RVFOVOLRAFQQSB-UHFFFAOYSA-N 456.428 3.092 0 40 JGAB CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341947 WATKQZPUUJHLIN-MRXNPFEDSA-N 453.490 3.331 0 40 JGAB O[C@@H](CNCc1ccc(CNC[C@@H](O)COCc2ccccc2)cc1)COCc1ccccc1 12540264 JDOJTOCUVFSBGN-HNRBIFIRSA-N 464.606 3.021 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC2CCCC2)c1 12701805 XJJGDPSKQUIKDD-QGZVFWFLSA-N 457.600 3.253 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1cccc(Cl)c1 12738614 BTGNSJNGWCRIDI-OAHLLOKOSA-N 470.986 3.408 0 40 JGAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12771705 XSMUGPZTAVRKIH-INIZCTEOSA-N 461.550 3.239 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[C@@H](C)C2 12780068 KLUDRMAZNNUPJO-OAHLLOKOSA-N 492.619 3.323 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@]34CCC(=O)N3c3ccccc3S4)ccc21 12791516 LVKOPWGAQWSONK-LFPIHBKWSA-N 450.516 3.339 0 40 JGAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccc(Br)cc1 12864038 YEJOBVGYNWXNOK-LJQANCHMSA-N 495.395 3.331 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)NCc3cccc(NC(=O)C4CC4)c3)CC2)c1 13004896 MSXYIJAHIBLAGF-UHFFFAOYSA-N 452.555 3.080 0 40 JGAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1 13039221 JAJDESDFEZOWHG-DEDYPNTBSA-N 469.607 3.057 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 13119666 CODIPEQLCKONFG-KRWDZBQOSA-N 466.654 3.201 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(c2ccccc2)CC1 19860784 LEPWPAQOWRLJRA-HXUWFJFHSA-N 462.015 3.231 0 40 JGAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 20047319 COAHYQPTWKPFFZ-MRXNPFEDSA-N 456.524 3.309 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 21463987 PYRCEABXNVEKSO-RNXZQOMOSA-N 462.612 3.123 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCCC3)C2)cc1 22258948 QCFXWKZTYQTHLM-LJQANCHMSA-N 455.580 3.270 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22883765 GBFKGYIBHLSKQR-UHFFFAOYSA-N 481.540 3.455 0 40 JGAB COc1ccc(COC[C@@H](O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 23819880 OLSYAMZXDIRCTH-KRWDZBQOSA-N 489.922 3.471 0 40 JGAB COc1ccc([C@H](CNC(=O)COc2ccc(F)cc2Br)N2CCOCC2)cc1 23994601 SQRVQMVCBPQQBP-IBGZPJMESA-N 467.335 3.165 0 40 JGAB COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)c1O 27642406 BXXXPPYIJSWWGY-DEYYWGMASA-N 461.492 3.480 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)c(O)n2)cc1 32810093 OKOWUDYRTFJPBV-UHFFFAOYSA-N 482.518 3.313 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1 32882114 JOFYDLVAYMDYLB-GOSISDBHSA-N 451.306 3.394 0 40 JGAB CCCCn1c(=O)c(CCC(=O)O[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc21 32958282 RWMYOCRZLOZDMO-MRXNPFEDSA-N 477.517 3.275 0 40 JGAB COc1ccc(N(CC(=O)N[C@@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 35828481 VABLTZJLHSTVEK-DYESRHJHSA-N 474.579 3.357 0 40 JGAB Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)NC3CCN(Cc4ccccc4)CC3)ccc21 44900600 OIUSTUDAPWXQOE-UHFFFAOYSA-N 459.472 3.311 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Br)cc3)cc2)n1 44948099 OGGGXSIJBZJPSH-UHFFFAOYSA-N 497.396 3.290 0 40 JGAB CC[C@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(OC)ccc1OC 46047626 NUTUZUAUAFNWNS-FQEVSTJZSA-N 495.561 3.415 0 40 JGAB COc1cc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(C)=O)c(O)n2)cc(OC)c1 64774695 IBWPCIVDSKYOGT-GFCCVEGCSA-N 469.523 3.339 0 40 JGAB CCn1cc(C(=O)NCc2ccc(C)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338499 RUAHNCTVUWBZSM-UHFFFAOYSA-N 495.649 3.269 0 40 JGAB Cc1ccc2nc(NC(=O)CN3CCc4nc(NC(=O)c5cnccn5)sc4C3)sc2c1 77196290 GWHAACDFTHQCAC-UHFFFAOYSA-N 465.564 3.100 0 40 JGAB COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)n[nH]c1Cc1ccc(OC)cc1 96116082 BNYNLDGWGUPAEL-QGZVFWFLSA-N 454.479 3.190 0 40 JGAB biogenic CSCC[C@H](C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)N1C(=O)c2ccccc2C1=O 103941174 QLEGXZTWCCWDPV-RHVZCBDQSA-N 460.596 3.277 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)c(F)c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 108989032 PWQNHXAVBKIVMI-UHFFFAOYSA-N 488.449 3.001 0 40 JGAB COc1ccc(/C=C(\C(=O)NCCc2ccc(OC)c(OC)c2)n2ccccc2=O)cc1OC 199400950 HEYRGNKKJHLUPY-HMMYKYKNSA-N 464.518 3.240 0 40 JGAB Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 216354433 KLMROBZLKOTRHF-QFIPXVFZSA-N 496.633 3.098 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)cc1 222946479 VDEJXTQPFDOKMI-UHFFFAOYSA-N 472.567 3.306 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223059530 HDYCCLBUQVPEMT-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223740309 OXRWOUWLIQPXTJ-SFHVURJKSA-N 480.030 3.276 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223857034 TVUNLYSRXWNLMO-BULFRSBZSA-N 486.012 3.457 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224366807 HWIHBYDHFHFQGR-HXUWFJFHSA-N 483.993 3.189 0 40 JGAB COc1ccc([C@@H](CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)NS(C)(=O)=O)cc1 225954112 REJCYNVDMUADAK-OAQYLSRUSA-N 491.013 3.496 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)Cc3cccnc3)CC2)CC1 257231520 GHCNXTWUAIFTSM-UHFFFAOYSA-N 485.028 3.129 0 40 JGAB COc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4ccc5c(c4)OCCO5)C[C@H]32)c1OC 257234865 GVKGTBQYWHXOQD-GHTZIAJQSA-N 495.576 3.040 0 40 JGAB CSCC[C@@H](N)C(=O)N1CCC2(CC1)CO[C@@]1(C)CC[C@H]3OC(C)(C)[C@H](O)CC[C@]3(C)O[C@@H]1C2 257243433 IGXVWCWZBFVLIP-BOUDZANMSA-N 498.730 3.111 0 40 JGAB CC1(C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C2)CCN(c2ncccn2)CC1 257287279 PPGSSUQPNXMECD-AVRWGWEMSA-N 469.536 3.026 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccc(Cl)cc21 260800832 YQNXUOWBWNHWKW-OAHLLOKOSA-N 450.929 3.024 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260923847 UNULZBYJIANXAI-HXUWFJFHSA-N 489.638 3.041 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260983890 OONSQAVXSVHRDB-REWPJTCUSA-N 488.654 3.022 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 408605545 JGBZKVPLGCGDGE-INIZCTEOSA-N 461.584 3.407 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)c1 408661366 MMZOBQRIESDYFG-MIXHGWOXSA-N 474.557 3.428 0 40 JGAB COc1cc([C@@H]2NC(SCC(=O)O)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 408990532 NSWDNHWLOMJORF-FQEVSTJZSA-N 471.535 3.443 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cc(C)cn1 585272392 MWQREOAQUIHSIG-MHZLTWQESA-N 481.593 3.230 0 40 JGAB COc1cc(CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCN1CCC(C)CC1 585274530 YCASJGUSRUNPIW-RUZDIDTESA-N 481.628 3.474 0 40 JGAB Cc1ccc(Cn2nc(C)c(CCC(=O)N3CCCC[C@@H]3CCNS(C)(=O)=O)c2C)cc1 622317009 IZKNQGKANASBFG-JOCHJYFZSA-N 460.644 3.110 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1 937488 QQZQCBZXXJXZFV-UHFFFAOYSA-N 467.547 3.295 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2N)c1 3274415 BKTDDMMSYKCGAK-UHFFFAOYSA-N 488.639 3.037 0 40 JGAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccccc1 3297221 KPZKVFUTMXFURV-NRFANRHFSA-N 461.543 3.430 0 40 JGAB CCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3348032 NAHSWENSTJSBND-UHFFFAOYSA-N 475.574 3.169 0 40 JGAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc3ccccc3c2)C1)c1cnccn1 4258877 WZQYJWZMSYGZQY-LAUBAEHRSA-N 465.513 3.303 0 40 JGAB biogenic,in-vitro CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 6631786 MJNRAKBEBIOXJI-AWEZNQCLSA-N 483.516 3.327 0 40 JGAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)c(=O)[nH]c12 8586238 ATRJWSBCUZSGRD-XMMPIXPASA-N 472.549 3.421 0 40 JGAB CCN(CCNC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O)c1cccc(C)c1 8707221 JVNFYHRVRGEOPD-QHCPKHFHSA-N 487.398 3.167 0 40 JGAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NC(=O)NC1CCCCC1 8777475 CXNMVVRLBAVAOF-UHFFFAOYSA-N 468.941 3.023 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)N[C@H]1CCCc2ccccc21 8877065 BNFAHMXTIIOCHW-NRFANRHFSA-N 475.522 3.414 0 40 JGAB COC(=O)CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nc2ccccc2c1=O 8884003 XNPNSEFJKHHWIE-NRFANRHFSA-N 451.548 3.415 0 40 JGAB NC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)C1 9203571 KRTNQPIDLNUQLU-LLVKDONJSA-N 462.380 3.193 0 40 JGAB CCCC(=O)Nc1ccc(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)cc1 9223528 UXQNYIOUEOTSLB-UHFFFAOYSA-N 473.533 3.049 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)nnc1-c1ccncc1 9254057 KJMBTDGFEMHSJE-KRWDZBQOSA-N 459.597 3.113 0 40 JGAB Cc1ccc(NC(=O)NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c(C)c1 9283409 BZQHHFMUWDOIGR-FQEVSTJZSA-N 495.985 3.151 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 9379027 FWAOWTTXWIXJFC-UHFFFAOYSA-N 481.574 3.366 0 40 JGAB CC1(C)Cc2c(sc3c2c(=O)n(CCO)c(=O)n3Cc2ccc(Cl)cc2Cl)CO1 9410699 PLCWFNZLIRHTTI-UHFFFAOYSA-N 455.363 3.423 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)NCCc1ccc2c(c1)OCCO2 9465386 QMULRGMKBQQFMQ-LBPRGKRZSA-N 492.903 3.156 0 40 JGAB Cc1nc(COc2ccc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc2)cs1 9596176 GIFZHBSJLOHHRM-UHFFFAOYSA-N 481.603 3.058 0 40 JGAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713375 QHNPWAUUBGJBLU-UHFFFAOYSA-N 477.908 3.022 0 40 JGAB Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)o1 9727412 QEIFLXOAGWESJN-LJQANCHMSA-N 454.552 3.283 0 40 JGAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C[C@H]2CCCO2)cc1 9729076 DSYPAIHDZROPFV-KBXCAEBGSA-N 494.577 3.422 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747900 IBHSEYOBUGETFX-QGZVFWFLSA-N 479.986 3.037 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1 9882224 NVOIGRVZKWNHQP-UHFFFAOYSA-N 453.520 3.207 0 40 JGAB Cc1cccc(C)c1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974383 KFYPOKMDZVBYQS-UHFFFAOYSA-N 470.526 3.488 0 40 JGAB COc1ccc(C(=O)NCCc2ccc(Br)s2)cc1S(=O)(=O)NC(C)C 10501678 JLCPZMHALVFIDZ-UHFFFAOYSA-N 461.403 3.178 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccncc3)c12 11696143 MEWWWGBBISFNTM-LJQANCHMSA-N 461.547 3.091 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(Cl)cc1Cl 11998400 VKNAFKVVZHODIF-UHFFFAOYSA-N 463.364 3.478 0 40 JGAB Cc1ccc(NC(=O)C[C@](O)(c2nccn2C)C(F)(F)F)cc1S(=O)(=O)N1CCCCCC1 12507788 TTWMQPCXFHHFBY-FQEVSTJZSA-N 488.532 3.072 0 40 JGAB CCC[C@H](C)NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 12529226 CZKPPOPHCSBUJK-AWEZNQCLSA-N 459.524 3.003 0 40 JGAB O=C(c1ccccc1SC[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2cccs2)CC1 12594155 ZXWPDXDGYMOZCT-INIZCTEOSA-N 452.623 3.166 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N(C)CCOc4ccccc4)CC3)cccc2c1 12633965 FYQGGJVEIVTGHW-UHFFFAOYSA-N 467.591 3.481 0 40 JGAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cccnc1-n1cccn1 12778122 KUDRGXFKAYNMAW-UHFFFAOYSA-N 456.524 3.500 0 40 JGAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13001179 HRGZSAFNHMRGAB-FQEVSTJZSA-N 467.513 3.032 0 40 JGAB C[C@@H](c1ccccc1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13002110 VIGHRPSGZWDPQN-SFHVURJKSA-N 458.580 3.468 0 40 JGAB Cc1sc2ncnc(SCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2c1C 13117347 TVIQUWCXKAZHNG-UHFFFAOYSA-N 476.649 3.074 0 40 JGAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2C)[C@H]1c1ccc(OC)c(OC)c1 14608126 XGNNWWODKKIZPH-NRFANRHFSA-N 479.566 3.446 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1ccccc1I 15418327 IHHMTEVDMAPHOB-UHFFFAOYSA-N 484.359 3.477 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 16150555 UAVJMFHIBZPTOM-UHFFFAOYSA-N 462.549 3.330 0 40 JGAB C[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1 16336682 CPAAKOLVOORKMP-LLVKDONJSA-N 467.573 3.056 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CCCCCC3)CC2)c(C)c1 17103323 JBZNXAALLBLTOH-LJQANCHMSA-N 450.601 3.038 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Br)cc1 17296833 DDWFVDDRCSTYMX-OXRZLYTFSA-N 487.375 3.462 0 40 JGAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(Cl)cc1 18105217 SSMZBMRMKRRJFO-NRFANRHFSA-N 477.392 3.344 0 40 JGAB C[C@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(N(C)C)cc1 19471383 HUGJKJOSNFBIFF-MAUKXSAKSA-N 462.593 3.216 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1 19856220 CGEJXODDWJKJNG-UHFFFAOYSA-N 493.585 3.301 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005494 TYFMGCHNOQUDTR-NRFANRHFSA-N 470.547 3.241 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(Br)cc1 20636749 JXXWKMDSQFQZDB-RBUKOAKNSA-N 456.340 3.214 0 40 JGAB CCOC(=O)[C@H]1CCCN([C@@H](c2ccc(OC)c(OC)c2)c2sc3nc(CC)nn3c2O)C1 22853437 SSNCNQFMGATLDT-KXBFYZLASA-N 474.583 3.441 0 40 JGAB COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)c1OC 22928738 USWPNYPGGOUJOC-JOCHJYFZSA-N 450.587 3.353 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)ccc1OCc1ccccc1 23819215 HZOFACONYOHNIB-HFJWLAOPSA-N 465.550 3.391 0 40 JGAB CC1CCN([C@H](CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2cccs2)CC1 24550543 SHJOQTFRHIFNCG-IEBWSBKVSA-N 455.580 3.419 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCC2)CC1 24611582 LSZTZDLXJJPVJU-UHFFFAOYSA-N 469.607 3.412 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)O[C@H](C)C(=O)N3CCCCC3)nc3ccccc32)cc1 24971631 GJWGNWXVJVSDTQ-GOSISDBHSA-N 463.534 3.271 0 40 JGAB COc1ccc(-c2nnc(S)n2CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 32768410 WZDKGFLAGIEJMY-GOSISDBHSA-N 452.536 3.377 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)cc1 33331789 PIHFREUQBLIREH-UHFFFAOYSA-N 494.573 3.267 0 40 JGAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC(=O)N3)C1 40388592 VZHWAQIRJRGOBV-XQQFMLRXSA-N 463.460 3.336 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3[nH]ncc3c2=O)cc1 51316476 UFARFWIMEIVPNZ-UHFFFAOYSA-N 477.546 3.334 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318398 NNFVADYFXXXCLO-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57270697 XDZGRNGCULTWGM-UHFFFAOYSA-N 453.546 3.427 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57608579 QNDROUOWXICPPT-NRFANRHFSA-N 466.586 3.251 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1 67301539 FXBYNTCUYUZRGO-UHFFFAOYSA-N 469.925 3.222 0 40 JGAB Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(Cl)cc3)n2CCCc2ccccc2)n(C)c1=O 69382825 BNQIKRLUILOXHR-UHFFFAOYSA-N 498.008 3.451 0 40 JGAB COC(=O)Cn1c(=O)sc2c(-c3cc(OC)c(OC)c(OC)c3)c3cnn(C(C)C)c3nc21 85412631 GCOTYIGQFKOCFU-UHFFFAOYSA-N 472.523 3.254 0 40 JGAB O=S(=O)(c1ccccc1)N(c1cncc(Br)c1)S(=O)(=O)c1ccccc1 91302171 HIFQSGLCAZLODB-UHFFFAOYSA-N 453.339 3.428 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N3c4ccccc4NC(=O)C34CCCC4)CC2)c1C 97497946 FNQOBYJVQQYIFN-UHFFFAOYSA-N 489.620 3.158 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2Cl)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100937424 CNNIWPBRDQVNGH-NVXWUHKLSA-N 476.714 3.400 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 103769454 SHMSXFRUEVVGKA-NVXWUHKLSA-N 476.714 3.400 0 40 JGAB CCc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)OC)C3=O)cc2OC)cc1 106742798 KOPSAHYAYWUKCE-NDENLUEZSA-N 484.530 3.484 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223059670 DTBXNJSUCFLLRV-NRFANRHFSA-N 473.639 3.403 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1OC 223175656 CGQQYMNMAAWNHC-DEOSSOPVSA-N 494.563 3.134 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223215189 FZICZLLFWMOCBR-UHFFFAOYSA-N 454.932 3.305 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223541869 WRHFBIOOWGFLAR-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 224117204 LWGDVMINNJGFBN-UHFFFAOYSA-N 462.568 3.109 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccc(CN2CCOCC2)c1 224721919 SRROSFXXJUUZFT-UHFFFAOYSA-N 497.592 3.170 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)ccc1Cl 225329083 ZUVPOLZBSQLUPQ-UHFFFAOYSA-N 466.928 3.340 0 40 JGAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CC3)c2ccccc2O1 225860835 LWOMYMHMNOROMV-VWLOTQADSA-N 479.536 3.324 0 40 JGAB CC(C)c1nc(Cc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)no1 226051325 BLJBYPNOAGMQAY-UHFFFAOYSA-N 498.605 3.376 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230486 SQQMWRCMDHIMKY-FLSMRUOLSA-N 486.524 3.222 0 40 JGAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCN(C)CC3)CCOCC2)cc1 257279255 OFTQGRDOKKJPOV-UHFFFAOYSA-N 469.601 3.204 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260879811 NRICTWXHNPLCHE-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB COc1cccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 260890596 PRDRRXLXRMMXPZ-LJQANCHMSA-N 459.612 3.152 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3c4ccccc4C[C@H]3C)C2)cc1 260901748 NNPQOFGPVWTZLK-IFMALSPDSA-N 455.624 3.353 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408561984 MKGHLTRPUMDHHP-OAHLLOKOSA-N 466.943 3.175 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)COC)c(Cl)c2)cc1 408636876 VHSKAJBRPAPWJE-CQSZACIVSA-N 456.948 3.069 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 408654858 BVJOHYKEDMJLMF-AVDACDSBSA-N 480.948 3.464 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 409268155 QRXMJYLOWWZRCT-UHFFFAOYSA-N 488.031 3.084 0 40 JGAB Cn1nccc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 589427411 XDWDQJAMWJEPEM-UHFFFAOYSA-N 460.459 3.041 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccccc1 648955 HPLZFRXROVUOOH-NLZIUFDSSA-N 484.581 3.211 0 40 JGAB O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1 1333425 FTNLWFHVKCMSJG-UHFFFAOYSA-N 491.635 3.089 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)O 2124039 RXANMXYRSCBLPG-CIAFOILYSA-N 496.541 3.170 0 40 JGAB COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1C 2131780 SLHBVRVJPSYLRR-OAQYLSRUSA-N 478.501 3.350 0 40 JGAB biogenic O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NC[C@H]1CCCO1 2618912 OGYYNHGHDXQWON-GOSISDBHSA-N 452.536 3.109 0 40 JGAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)n2)cc1 2699267 HHUUNUDJQAMFOJ-UHFFFAOYSA-N 459.549 3.453 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccccn3)cc2)cc1 6130619 CNJFEHJVDVBYFO-UHFFFAOYSA-N 455.536 3.001 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)CC1 6268102 UAMXWMWZWBYNOY-UHFFFAOYSA-N 460.552 3.301 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2 8704865 RYUPVZJEBJQXDA-UHFFFAOYSA-N 456.495 3.062 0 40 JGAB CCNC(=O)c1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1 8776166 JGCABPPBKDVIFA-UHFFFAOYSA-N 484.556 3.151 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)o1 9056714 QNRHPCIPDOCSLU-UHFFFAOYSA-N 499.574 3.408 0 40 JGAB O=C(Nc1nnc(C2CC2)s1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9125632 RMKBBTOHNLJKDT-UHFFFAOYSA-N 477.431 3.279 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCc2ccccc21 9129294 AOYNRDOZRSJUFQ-KRWDZBQOSA-N 486.590 3.441 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9190945 HZIICSJSIITYSV-INIZCTEOSA-N 488.566 3.113 0 40 JGAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)sc2c1CCCC2 9245854 APSUVTHOFWYZRB-NTCAYCPXSA-N 473.620 3.377 0 40 JGAB C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 9290615 VOUFJDQBOXMABB-QGZVFWFLSA-N 463.969 3.297 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1=O 9365028 IPTYJYLMVNZZRH-XMMPIXPASA-N 494.552 3.400 0 40 JGAB CCNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 9464019 QJEROKACIPMPBJ-WJDWOHSUSA-N 473.485 3.453 0 40 JGAB CCCCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2C)cc1 9467946 MPPYFWITIXCKOD-UHFFFAOYSA-N 457.596 3.476 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1 9491552 VULIQMUQGRYFSY-UHFFFAOYSA-N 473.451 3.487 0 40 JGAB O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519430 CADIBRSISYISKF-UHFFFAOYSA-N 458.562 3.185 0 40 JGAB COc1ccc(CNc2nnc(SCC(=O)N3CCN(C(=O)c4cccs4)CC3)s2)cc1 9546754 GGQURDQGSKXJED-UHFFFAOYSA-N 489.648 3.297 0 40 JGAB O=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9666532 XBALTMOPWKZADH-UHFFFAOYSA-N 459.568 3.328 0 40 JGAB O=C(NCCOc1ccccc1F)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9715518 XYTZJWVWBOHNFU-UHFFFAOYSA-N 458.467 3.164 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 9768007 ZAPLIZYMHAOIAV-UHFFFAOYSA-N 459.568 3.031 0 40 JGAB COc1cc(/C=c2/sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)ccc1OC(C)=O 9971864 MRCKEGUDJNSBLG-CIAFOILYSA-N 465.531 3.334 0 40 JGAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccc(N2CCCC2=O)cc1 10455529 XXXDFFZVFQXHOL-UHFFFAOYSA-N 450.564 3.170 0 40 JGAB COc1cc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c(OC)cc1Cl 10926212 KZSLOGGFHYRDAX-UHFFFAOYSA-N 485.006 3.230 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12701213 BQRUYAKVPNLSLT-OAHLLOKOSA-N 456.547 3.017 0 40 JGAB O=C(c1cc(Br)c[nH]1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12905269 WEWPYRPEFMRQCF-UHFFFAOYSA-N 467.172 3.231 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2c(C)nc3cc(C)nn3c2C)NC(=O)N[C@@H]1c1ccccc1 13118014 BPYTVHIJSMHQDE-XMMPIXPASA-N 491.548 3.002 0 40 JGAB CCN(CC)C(=O)[C@H](c1ccccc1)N1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 13164971 JFUKQZKCCRIZOZ-SQJMNOBHSA-N 451.523 3.225 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 13165110 AHGVGNLYYHXFMY-SFHVURJKSA-N 451.614 3.085 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccccc2)cc1OC 13669517 IJYPDIOPUODAMP-UHFFFAOYSA-N 489.638 3.281 0 40 JGAB O=C(COc1ccc(Br)cc1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 13779042 GDBYWNCGOLOZRJ-KRWDZBQOSA-N 456.333 3.183 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1Cc2ccccc2S1 14084626 DXPDXMCZOXFJJO-OAQYLSRUSA-N 462.593 3.150 0 40 JGAB COC(=O)c1c(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)sc2c1CCCCC2 16046290 RPYQNLNLXGTCTB-UHFFFAOYSA-N 472.592 3.468 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 16709878 WZMQJRQHHIEHLB-GOSISDBHSA-N 483.011 3.336 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 17169714 OKGHNINEOMJVIF-FQEVSTJZSA-N 478.929 3.062 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20019363 KSWDBEOLGIQCDF-GOSISDBHSA-N 454.548 3.430 0 40 JGAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)no1 22196157 WTQFZURQVIUWPO-LBPRGKRZSA-N 465.434 3.246 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 22227908 KUDONBXJEIRVFL-UHFFFAOYSA-N 466.625 3.217 0 40 JGAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 22751507 GROFCXJQXVLVDT-INIZCTEOSA-N 453.944 3.180 0 40 JGAB CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3ccccc3s2)c1 22998185 WJCJFHMQEKNWMI-UHFFFAOYSA-N 459.593 3.069 0 40 JGAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2O)CC1 23936141 FBEQXIUTWXYXEV-UHFFFAOYSA-N 470.573 3.248 0 40 JGAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCNC(=O)c2cccc(C)c2)CC1 24715863 PIAXFQHMLHMLPT-QHCPKHFHSA-N 471.985 3.217 0 40 JGAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 26117882 CDCLCERTISBZJC-UHFFFAOYSA-N 491.635 3.164 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 28693751 MVVDAUHYUCBODV-RBBKRZOGSA-N 450.938 3.141 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)N3CCN([C@H](C)c4nc5ccccc5s4)CC3)cc2C1=O 32740901 DFCORPZJQZAUTP-QGZVFWFLSA-N 492.601 3.448 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 32741339 ZVVXPYMZKRTGNN-PUAOIOHZSA-N 451.571 3.242 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NC2CCN(C(C)=O)CC2)cc1 32748120 GOGQFZLTAZRHEW-RUZDIDTESA-N 476.577 3.280 0 40 JGAB O=C1CCCc2[nH]c(=O)c(C(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)cc21 32754666 LKPLDIKRPHZWOZ-UHFFFAOYSA-N 450.520 3.106 0 40 JGAB Cc1c(NC(=O)CSCC(=O)NCC2(c3ccccc3)CCC2)c(=O)n(-c2ccccc2)n1C 32882332 YEJZFSNMVKIPIP-UHFFFAOYSA-N 478.618 3.394 0 40 JGAB COc1ccc(C(=O)Nn2ccc3c(nnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1 40396026 DKHQCSGMEUNBGG-UHFFFAOYSA-N 460.881 3.461 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1ccccc1F 41089553 AOUFDKBIQODNPP-UHFFFAOYSA-N 481.436 3.118 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2 44874666 YQWLPKSFBOSHPY-UHFFFAOYSA-N 487.622 3.264 0 40 JGAB CCn1c(-c2ccccc2)c(C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 96311036 JYGKWMVMHHQYDQ-OAQYLSRUSA-N 465.619 3.316 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222371488 CKIUCHRMGSQPRO-IBGZPJMESA-N 467.591 3.078 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222628953 GKUGCUFWLFKKIF-SFHVURJKSA-N 477.602 3.098 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223540549 KAOJJVSGEBHDPS-GOSISDBHSA-N 480.030 3.440 0 40 JGAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223607570 HYKMUYNQWAYRGO-LBPRGKRZSA-N 482.971 3.198 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1)c1ccccc1 225683438 GAZJJKCGXYQETP-UHFFFAOYSA-N 452.558 3.141 0 40 JGAB CNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4F)c3)CC2)ncn1 257288669 PVCWSBYKFKFAQK-SFHVURJKSA-N 461.541 3.446 0 40 JGAB O=C(C[C@H]1CN(C(=O)CC2CC2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1 257299586 RQRLHDPMDRPGNZ-PXNSSMCTSA-N 465.388 3.094 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)[C@@H]3C[C@H]21 257299767 RRNIWEKQILRUSV-ZRXZBVFWSA-N 466.534 3.202 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21 260736881 JFHJRIMESWUGPI-JOCHJYFZSA-N 470.522 3.150 0 40 JGAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 260840511 VYNZYZZWJPFFHE-QGZVFWFLSA-N 458.580 3.370 0 40 JGAB CC(C)CNC(=O)c1nnc2n1C[C@H]1N(C(=O)c3ccccc3)CC[C@]1(c1ccccc1)CC2 306142859 XMRPRZOPIBKHDO-AMGIVPHBSA-N 457.578 3.463 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl 408627037 XMTXMCHLQBJQKV-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB O=c1/c(=C/c2cc(Cl)cc(I)c2O)sc2nc3ccccc3n12 408965341 KJJBNCNNILULQF-MLPAPPSSSA-N 454.676 3.421 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 409155294 IFGUFNHMLLMQIR-MRXNPFEDSA-N 453.568 3.192 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 409166527 DYSZNIKTQBDYDE-UHFFFAOYSA-N 488.411 3.476 0 40 JGAB C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(F)cc1OC(F)F 1598454820 HBVGKPFPPPQSLX-XCRHUMRWSA-N 452.429 3.376 0 40 JGAB OCCN(c1ccccc1)c1nc(N(CCO)c2ccccc2)nc(N(CCO)c2ccccc2)n1 1682953 GTUKCPUMSPDZIE-UHFFFAOYSA-N 486.576 3.263 0 40 JGAB COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 3326375 VPZFVHOXZWCNPV-UHFFFAOYSA-N 453.520 3.450 0 40 JGAB O=C(COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)NCc1ccccc1Cl 3375838 NZMHVJHTFKCEDZ-XMSQKQJNSA-N 462.930 3.229 0 40 JGAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccccc2)cc1OC 3644601 CYCLTBNOSBWPPP-NRFANRHFSA-N 452.532 3.458 0 40 JGAB CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CC1 4222354 IWOGHQUMBQUBCH-MDFKHGOCSA-N 463.644 3.212 0 40 JGAB biogenic,in-vitro C[C@@]12CC[C@H]3O[C@H](Cc4ccccc4)OC[C@@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CC[C@@H](O)C1 4236920 WRFYTYYSPRTWSF-OJBCDXOHSA-N 457.611 3.147 0 40 JGAB biogenic,in-vitro O=C(NCc1ccco1)[C@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399884 DQDLQTAZXHYRHW-CLOONOSVSA-N 491.523 3.229 0 40 JGAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 6136130 GBDHCAYLFCGENH-KRWDZBQOSA-N 495.557 3.421 0 40 JGAB Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 8635445 ZWGLMTJSFXWPTR-UHOSZYNNSA-N 460.600 3.444 0 40 JGAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1 8916715 ABEWLABZPIWPCO-UHFFFAOYSA-N 459.911 3.451 0 40 JGAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9124870 WIMUOZNCONXFJL-JLHYYAGUSA-N 458.536 3.065 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1=O 9223996 AKGQQPYWTWVTLC-RDJZCZTQSA-N 470.576 3.492 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(N[C@H]3CC(=O)N(CCc4ccccc4)C3=O)c2)cc1 9467443 WAHQSPKOZDQBKM-QHCPKHFHSA-N 479.558 3.278 0 40 JGAB CC1(C)O[C@@H]2O[C@@H](C(=O)NCc3nc4ccccc4n3Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 9512730 AFLDIEBONGPEDQ-GAQRMDFMSA-N 493.560 3.097 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3ccccc3)c3ccccc32)CC1 9519852 ANSDNWUPDJVPFT-UHFFFAOYSA-N 453.564 3.312 0 40 JGAB COc1ccc(-c2coc3cc(OCC(=O)N4C[C@@H](C)O[C@H](C)C4)ccc3c2=O)cc1OC 9547281 SQCSLGMDRHESCM-HZPDHXFCSA-N 453.491 3.492 0 40 JGAB biogenic O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9550282 ITUIYVBKWQHUON-OAQYLSRUSA-N 489.981 3.422 0 40 JGAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9588718 HZSWFUKGAFQTIL-QHHAFSJGSA-N 478.423 3.466 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)sc(C)c1C 9596660 VWMCBYBTHUBLOC-GOSISDBHSA-N 464.609 3.169 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 9669063 QBAXQJSYRFOSSF-UHFFFAOYSA-N 475.586 3.118 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccc(OC)c2OC)c1 9905554 GKNNDZJCGYDPLP-HXUWFJFHSA-N 451.483 3.240 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(c1=O)S[C@@H](C)C2 11726515 WYOAKPYLXCFSAQ-NSHDSACASA-N 470.414 3.420 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 12474338 IQCAXAIKPMASHR-UHFFFAOYSA-N 486.590 3.170 0 40 JGAB O=C(CN1CCC[C@@H]1c1cccs1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12691253 GVAVESJTQRWKBU-HXUWFJFHSA-N 460.559 3.412 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N[C@@H](Cc1ccccc1)C(C)=O 12979325 KNTWFVHTKXXXIM-OEOAZWSVSA-N 468.550 3.187 0 40 JGAB CCc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)n2)cc1 13128666 DSWDRXCMUGDYIL-FQEVSTJZSA-N 470.620 3.342 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 13157293 VFLUEIJGWXONJY-FQEVSTJZSA-N 452.507 3.174 0 40 JGAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNC(=O)c1ccco1 13506865 YZFHDDNCJZMRQR-HYBUGGRVSA-N 467.566 3.126 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)cc1 13567033 BRADRIDUPCQMQC-CYBMUJFWSA-N 459.549 3.090 0 40 JGAB S=C(NCCCN1CCOCC1)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 13732299 HYTMNGYMXYCNOW-UHFFFAOYSA-N 465.623 3.085 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2 14093534 FMHACBSSKIUWID-UHFFFAOYSA-N 492.517 3.193 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)Nc4ccc(OC)nc4)c3c2)cc1 17296563 CSYXDTHMBRQLRM-UHFFFAOYSA-N 494.529 3.384 0 40 JGAB O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Nc1nc(-c2ccc(F)cc2)cs1 19852418 JBFXDMMQGFSUBA-UHFFFAOYSA-N 456.484 3.354 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 19856602 WPEQTIWVOQWNSE-UHFFFAOYSA-N 481.574 3.205 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1OC 20005180 OUHQOOLNNOEVFN-PGRDOPGGSA-N 468.575 3.471 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCc2ccccc2C1)OCO3 20080812 TWTMTIBWFXMYFQ-SANMLTNESA-N 492.539 3.439 0 40 JGAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCN3CCOCC3)c3ccc(OC)cc3)n2)cc1 22608585 JJTFGJRFCHTYNS-QFIPXVFZSA-N 497.621 3.161 0 40 JGAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(F)cc1F 22789545 YGAAHRGRCVORLL-HNNXBMFYSA-N 450.917 3.052 0 40 JGAB CCOc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1OCC 22909630 SXUAIGVERAVTDN-HDICACEKSA-N 491.610 3.333 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2c(=O)[nH]1 23629424 XELMDABDEOHMAP-MRXNPFEDSA-N 455.536 3.406 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1 23983932 PFOJHYOHHRFYAG-UHFFFAOYSA-N 483.525 3.346 0 40 JGAB CCc1cccc(N2C[C@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 24836487 MKQRWPLHBGYJAU-MRXNPFEDSA-N 458.356 3.428 0 40 JGAB Cc1ccc(Cn2cccc/c2=N\C(=O)CCNS(=O)(=O)c2ccccc2Br)cc1 24969330 IDKABPGJEAWFEK-NJNXFGOHSA-N 488.407 3.403 0 40 JGAB O=C(CN1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1)Nc1cccc(F)c1 26877449 XHLYFFUNNGIROR-UHFFFAOYSA-N 474.334 3.395 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(c2ncc(Br)cn2)CC1 32074263 NENKVZBRGZFZBS-MRXNPFEDSA-N 450.724 3.322 0 40 JGAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)ccc1OC(F)F 32768696 DCAIHBMQTLSOFH-AWEZNQCLSA-N 460.524 3.075 0 40 JGAB CS(=O)(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2nc3ccccc3o2)CC1 32926732 CUXFKKKUMCLSKZ-NRFANRHFSA-N 499.589 3.264 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c2ccccc2O1 32983161 WYMDUDXMMDEMEC-QHCPKHFHSA-N 486.590 3.178 0 40 JGAB CCOc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C)no4)c(=O)c32)cc1 33281111 YMBPDNOGBIGSEJ-UHFFFAOYSA-N 472.505 3.437 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(-c5ccc(C(C)=O)cc5)o4)sc3nc2=O)cc1 33828397 WSZSPAZJGWAOOX-OEAKJJBVSA-N 485.521 3.121 0 40 JGAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 33937022 HFVFERHFAYPVFZ-IFMALSPDSA-N 494.596 3.361 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)cc(OC)c1OC 40478484 ZCSBCFMFDGROHT-UHFFFAOYSA-N 489.528 3.184 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c(OC)c1 57473195 CZDVZTBXYPGWKO-UHFFFAOYSA-N 465.531 3.123 0 40 JGAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 59891738 ULDAXQFZSOFHLU-UHFFFAOYSA-N 460.559 3.228 0 40 JGAB CCc1nn(CC(=O)N[C@H](CC)Cn2nc(-c3ccc(F)c(F)c3)ccc2=O)c(=O)c2ccccc12 72337912 PUNNOIAJTNKMQJ-QGZVFWFLSA-N 493.514 3.056 0 40 JGAB CCS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccc(Br)cc1 96521078 CBEFZUDORSVALO-NXEZZACHSA-N 497.974 3.401 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222388459 ZVLXZFVNRLOOFB-IBGZPJMESA-N 459.612 3.048 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222636732 UTCOONMLQXQXSD-NRFANRHFSA-N 499.555 3.202 0 40 JGAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)s1 222888476 WFZZWQDZYPGUDW-CQSZACIVSA-N 473.580 3.424 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223534006 ZHZSNBRSEBELOQ-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB CCCc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 223641465 LXOQRGFGWAMHQP-UHFFFAOYSA-N 469.401 3.363 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223668388 RADYMPVLBUXGLP-IBGZPJMESA-N 477.602 3.234 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccccc2)cc1OC 223848682 NGRFOHPSFZIFFZ-UHFFFAOYSA-N 472.538 3.397 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224283044 QWDAOXUKEUDNAO-NRFANRHFSA-N 496.029 3.058 0 40 JGAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)s1 224773818 XPAPDGYGEAFTHO-UHFFFAOYSA-N 461.034 3.484 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1 224910020 MPMUIJNJXCPKRG-UHFFFAOYSA-N 464.584 3.224 0 40 JGAB Cc1ccccc1CSCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224921978 VWDRAQMZGMMXOI-UHFFFAOYSA-N 478.636 3.362 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225147554 HJQJWJBYCKTVCZ-ZDUSSCGKSA-N 454.574 3.112 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccccc3Cl)s2)c1 225199839 JYULVZGSRUKLHX-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB COc1ccc2c(c1)CCC[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225654070 YUQKSROIMNMTMO-GOSISDBHSA-N 458.565 3.463 0 40 JGAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1 225898808 WHCFVKAZUYUFQV-UHFFFAOYSA-N 489.649 3.256 0 40 JGAB Cc1nc2cc(NC(=O)CN3CCOC[C@@]4(C3)CN(c3ccc(Cl)cc3)C(=O)O4)ccc2n1C 257235140 GWPVCVOASJLZPY-XMMPIXPASA-N 483.956 3.201 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)c2ccc(C(=O)O)cc2)C[C@@H](Oc2ccccc2F)[C@@H]1O 257271536 MYSGFKBSZXEBPM-VGCGRUFVSA-N 496.510 3.474 0 40 JGAB CN1CCO[C@@](Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cncc4ccccc34)C2)C1 257300323 RTVGJGHUXCOOPK-QDPGVEIFSA-N 459.590 3.196 0 40 JGAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 260773214 ZMGHWRIBQYRWGD-UGSOOPFHSA-N 456.511 3.404 0 40 JGAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408659041 LSZZGWPCHKFKQK-CXEHDXTNSA-N 480.520 3.449 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)N1CCCC1 408693447 UXGNAGQXSWEQQI-UHFFFAOYSA-N 497.539 3.461 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408933344 ATAOMXQVDKRKJO-OLROSQPISA-N 454.935 3.070 0 40 JGAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(N(C)C)cc2)C1=O 409238661 LJWSSOITQSGQOM-RCCKNPSSSA-N 459.506 3.083 0 40 JGAB NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1 505107226 IDXGWBFVQMVCSL-UHFFFAOYSA-N 475.574 3.245 0 40 JGAB COc1ccc([C@H](CC(=O)O)c2n(O)c(C)c(C)[n+]2Cc2ccc3c(c2)OCO3)cc1OC 604406011 XSIACMPIQUQZAK-SFHVURJKSA-O 455.487 3.031 0 40 JGAB biogenic COc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)cc1F 643559145 NUNMLVSGCZIBIZ-HNNXBMFYSA-N 491.947 3.037 0 40 JGAB CN1CCN(CCOc2ccc(NC(=O)c3cccc(NC(=O)c4cccnc4)c3)cc2)CC1 1124133182 KLSHGOZBUNKONM-UHFFFAOYSA-N 459.550 3.212 0 40 JGAB COc1ccc(N2C(=O)N(Cc3nc(-c4ccccn4)no3)c3ccccc3S2(=O)=O)cc1OC 1889138944 BNZISVKJSUTTFK-UHFFFAOYSA-N 493.501 3.484 0 40 JGAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c1OC 631459 DJIFOVRMUQTYCW-SQWSFHKJSA-N 484.599 3.266 0 40 JGAB O=C1C[C@H](c2ccc3c(c2)OCO3)N1C1(C(=O)Nc2ccc3c(c2)OCO3)CCSCC1 1412086 XKABIDGTAXTFIS-MRXNPFEDSA-N 454.504 3.322 0 40 JGAB CCOC(=O)N[C@@](Nc1sc2c(c1C(=O)OC)CCCC2)(C(=O)OCC)C(F)(F)F 3669997 VPVVNMFEISWAQF-KRWDZBQOSA-N 452.451 3.393 0 40 JGAB biogenic CCc1ccc(-n2c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc3ccccc3c2=O)cc1 4176316 YSIISYOZMFLNQS-UHFFFAOYSA-N 459.594 3.258 0 40 JGAB O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 8720358 RSZAHKAJSXQGIK-QFIPXVFZSA-N 467.547 3.345 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(Cl)s1 8752698 VULPAVWMYDGEQS-UHFFFAOYSA-N 467.012 3.386 0 40 JGAB CCOC(=O)/C=C(\NC(=O)NC(C)(C)C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 8762188 JARRJKKQPWQHJO-RVDMUPIBSA-N 477.915 3.378 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 8880040 BJDAWSZEWBWZKG-UHFFFAOYSA-N 451.475 3.346 0 40 JGAB biogenic Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)[C@H]2c2cccs2)cc1 8944455 DGWSAUUHBXOYJA-JXFKEZNVSA-N 457.552 3.318 0 40 JGAB O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccc(O)cc2)CC1)c1ccccc1 9126916 ACLGVAOTPPLHCL-UHFFFAOYSA-N 461.547 3.463 0 40 JGAB COc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)N1CCOCC1 9128407 YUVVHXKXUHHZFI-UHFFFAOYSA-N 452.551 3.028 0 40 JGAB CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OCC 9215834 TXJILIOCEOFTHH-JCMHNJIXSA-N 463.559 3.146 0 40 JGAB COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4Cl)ccn3n2)cc1OC 9327546 CDZPDXWRSSHTJZ-UHFFFAOYSA-N 452.898 3.150 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 9378708 WYVPTIBIKASUCA-UHFFFAOYSA-N 476.968 3.352 0 40 JGAB Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2s1 9441180 GTEQPPXSCJVUNS-UHFFFAOYSA-N 473.576 3.415 0 40 JGAB O=S(=O)(c1cccc(CSc2nnc(C3CC3)n2-c2ccccc2)c1)N1CCOCC1 9469464 DAANLJBBQHNGFA-UHFFFAOYSA-N 456.593 3.458 0 40 JGAB O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9491205 JEMGFZBFTTZRBV-UHFFFAOYSA-N 461.261 3.170 0 40 JGAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1Cc1cccs1 9494747 SAQQKUUYFNYXKB-UHFFFAOYSA-N 474.604 3.497 0 40 JGAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(Cc2ccc3c(c2)OCO3)C1=O 9516155 YAHFGFBWJNYINM-NRFANRHFSA-N 463.943 3.032 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F 9540055 QHTTXGKLUMNLMZ-OAQYLSRUSA-N 481.496 3.362 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC(=O)Nc1c(C)cccc1C 9596149 DMPLZXASEHCGHX-UHFFFAOYSA-N 473.595 3.245 0 40 JGAB COc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1 9604080 POOOUEIQHNWQCB-UHFFFAOYSA-N 488.635 3.298 0 40 JGAB CCn1c(CSc2nnc(-c3ccoc3C)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9610183 RYHAENVXWBCLPY-UHFFFAOYSA-N 489.579 3.321 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 9619272 WNIBZUSPSYRJHU-UHFFFAOYSA-N 497.602 3.352 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 9690149 PJUGCWMHJMDIEP-KDYSTLNUSA-N 484.512 3.496 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)CCCC2 9761697 JRQNKYCDPAMAGH-UHFFFAOYSA-N 472.494 3.195 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)n1 9834774 FFLWQOLQDGPMKA-QFIPXVFZSA-N 469.452 3.074 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1 9883026 SLGJVKNHQWXSJQ-UHFFFAOYSA-N 459.351 3.461 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCOC)c1 9934204 LDVVSCNVGCQODW-IBGZPJMESA-N 473.913 3.329 0 40 JGAB CCc1ccc(NC(SCC(=O)Nc2ccccc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974047 OHTNZXUMRKAHOI-UHFFFAOYSA-N 470.526 3.434 0 40 JGAB COc1ccc2oc(C(=O)OCC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)c(C)c2c1 10022179 DHBRNKDJRSAOFN-UHFFFAOYSA-N 487.317 3.500 0 40 JGAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 10543596 IQWAJMSPUQXCLH-GFCCVEGCSA-N 477.320 3.054 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)cc2N)c1 10731602 CDRQGELBOVUXAC-UHFFFAOYSA-N 474.366 3.402 0 40 JGAB CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(F)cc1 11340497 PFMFMSSITPANBQ-UHFFFAOYSA-N 456.543 3.199 0 40 JGAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)c1 12414583 ICUBFWUZZGQRMK-UHFFFAOYSA-N 479.967 3.304 0 40 JGAB CCC(=O)c1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(C(=O)CC)cc3)CC2)cc1 12418394 LGKDLWAUEPKNPK-UHFFFAOYSA-N 466.534 3.001 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)ccc1Cl 12648703 LPJPQKRILCQMFD-UHFFFAOYSA-N 487.361 3.389 0 40 JGAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c2cccs2)cc1 12785272 CQMHKNHZNMTYSG-WIOPSUGQSA-N 477.542 3.458 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(C)nc(C(C)C)n2)CC1 12805751 NXPPNMHWXXKWQV-UHFFFAOYSA-N 469.405 3.190 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N(Cc1ccco1)C1=CCCCC1 12812237 CTHFRUVTUUMUEF-UHFFFAOYSA-N 479.549 3.351 0 40 JGAB C[C@H](OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12849638 JCPIHXGPQSUEGE-NSHDSACASA-N 464.849 3.208 0 40 JGAB CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1ccc2c(c1)OCO2 13728287 CAXGYTREVQJLPF-QHCPKHFHSA-N 491.548 3.027 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 13856941 ZMIJEKNHYVFGHD-UUSOTWBNSA-N 474.513 3.189 0 40 JGAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(Cl)cc1 15019705 SXYZFCYWVBAARX-UHFFFAOYSA-N 465.988 3.166 0 40 JGAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)NCCN1C(=O)CSC1=O 16097278 KFUQRAOXFYRUQZ-UHFFFAOYSA-N 452.561 3.443 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)s1 16130012 BNQJOILAKCBWKJ-UHFFFAOYSA-N 465.409 3.164 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)N2CCCc3ccccc32)cc1 17041397 VJYWGIRYTUMBIW-UHFFFAOYSA-N 464.591 3.072 0 40 JGAB CC(=O)Nc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)c(F)c1 17876934 XAQPMCKRVSMYSX-UHFFFAOYSA-N 469.542 3.485 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(-n2ccnc2)cc1)S(C)(=O)=O 20045963 CYISSTNPHXYWJE-OAHLLOKOSA-N 462.959 3.005 0 40 JGAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC 22530214 FLLCZSNJXSNCSK-ZDUSSCGKSA-N 471.373 3.110 0 40 JGAB CCn1c(CN2CCN(Cc3nc4ccccc4s3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 22799477 CQYDWDUTVXURMG-UHFFFAOYSA-N 498.678 3.234 0 40 JGAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccc2O)CC1 23077375 BNQNWNOOAXTCRO-UHFFFAOYSA-N 455.511 3.295 0 40 JGAB O=C(Cn1ncc(Br)c(Br)c1=O)Nc1ccccc1C(F)(F)F 23557480 SXTMEQGLMOLWPQ-UHFFFAOYSA-N 455.028 3.426 0 40 JGAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 23746316 KMRIPKIMLPCNOL-GOSISDBHSA-N 472.007 3.038 0 40 JGAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23989512 YGAQKNGQRTWENT-NRFANRHFSA-N 463.603 3.287 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 30883981 ZECGYQXSFQLJRC-WRDAWAIASA-N 456.631 3.483 0 40 JGAB biogenic,in-vitro CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 30981574 SHSYAPWGBCOOGM-MRXNPFEDSA-N 490.383 3.393 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Oc1ccc(Br)cc1Cl 32768131 NIUNIBWYMCLHFD-CYBMUJFWSA-N 463.737 3.466 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cc3ccc(C)cc3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314780 GOWNLKFTDZPCKG-XMMPIXPASA-N 463.534 3.253 0 40 JGAB Cc1cc2nc(CSc3nnc(NC(=O)COc4ccc(Cl)cc4)s3)cc(=O)n2o1 35426834 DFOXOWBXWGUOCD-UHFFFAOYSA-N 463.928 3.411 0 40 JGAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccc(Cl)cc4C3)cc2)CC1 39995470 WHLXUJQLRLDQFV-KRWDZBQOSA-N 478.014 3.245 0 40 JGAB CN(C)Cc1nc(C(C)(C)NC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)no1 48302648 IYJLMDATUKLOID-UHFFFAOYSA-N 490.358 3.333 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)c1 57492516 OPAWVDNAEYKXBV-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 67219156 YWBXRHVHALOTJU-UHFFFAOYSA-N 484.472 3.028 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2nc(N3CCC(Cc4ccccc4)CC3)ccc2=O)cc1 71284631 YHLLDYOUJFPXJR-UHFFFAOYSA-N 459.550 3.300 0 40 JGAB COc1ccc(C2=C[C@@H](c3cc(OC)c(OC)c(OC)c3)n3nc(CCCO)nc3N2)cc1 100892516 NERSMALAPLNJHE-IBGZPJMESA-N 452.511 3.293 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2C2CC2)cc1 102714161 QXCOILYBNOERRB-UZYVYHOESA-N 467.576 3.397 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1C(=O)N1CCCCC1 216408607 ZEUIUYGKUYIAFK-UHFFFAOYSA-N 468.579 3.294 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)c(C)c1 222792306 JLJQEBCEVXORSR-UHFFFAOYSA-N 491.013 3.492 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223125882 UJCQANGVOMFALE-RBUKOAKNSA-N 477.602 3.087 0 40 JGAB Cc1cc(N(CC(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)ccc1Br 223919021 UBWPNTIPRZVVTJ-UHFFFAOYSA-N 469.401 3.336 0 40 JGAB CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)c1ccc(OC)c(OC)c1 224137218 GEFDDKZGGFXSOC-SFHVURJKSA-N 452.598 3.314 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 224321690 FHFPKSYLVSYUDL-UHFFFAOYSA-N 494.013 3.006 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C)c(Cl)c3)S(C)(=O)=O)ccc21 225084306 BKQDKHQCAVCYOF-UHFFFAOYSA-N 453.973 3.449 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(SC(C)C)s3)C2)cc1 225463203 RTKVSHZQRSURRW-CYBMUJFWSA-N 456.615 3.087 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 225501430 LLEPQNXEAYYQJV-UHFFFAOYSA-N 485.606 3.361 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225560452 OSLBXWZWPYBDJT-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccc4ccccc4n3)CC[C@@H]2Oc2ccccc2)CC1 257200516 ADQSJSJTZAAXNR-NVQXNPDNSA-N 472.589 3.309 0 40 JGAB NC(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 257218187 DCELFOSIXDDNKP-HXUWFJFHSA-N 467.385 3.174 0 40 JGAB O=C1NCCN1CCOc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1 257289901 QASHKJMFQWDJNY-UHFFFAOYSA-N 459.974 3.150 0 40 JGAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CCCN2C(=O)CCC2=O)n1 257322080 WENCLNYSTNYNNC-FQEVSTJZSA-N 467.545 3.332 0 40 JGAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1C 260910180 XBVCCHFEYDTESZ-NRFANRHFSA-N 466.559 3.455 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260978423 NSVUKGGBRIVDQG-IRXDYDNUSA-N 481.565 3.063 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1 408655802 MGBUOBITOHYFLE-MRXNPFEDSA-N 458.898 3.360 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408656808 JGQQCCFBOZCWSP-BDIVZWSOSA-N 452.551 3.125 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)c(OC)c1 408661134 OHDMPJXNYPCDEQ-KDURUIRLSA-N 466.490 3.179 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc(Cl)c1 408678858 IRDAYMZDGMPEII-LJQANCHMSA-N 494.013 3.434 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=S 409175672 UJKWUYDTYNJOQD-UHFFFAOYSA-N 467.551 3.098 0 40 JGAB COc1ccc(N2C[C@H](C(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)CC2=O)c(OC)c1 409414794 OOVZXFXYDUXOGW-ACNWRFOJSA-N 479.621 3.478 0 40 JGAB COc1ccc([C@@H](CC(=O)Nc2ccc3nc(O)[nH]c3c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089598 QHYXWPMRBDZZIU-OAHLLOKOSA-N 495.488 3.422 0 40 JGAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCC[C@H](c2nnc3ccccn23)C1 1081814701 IMYIGLFRZILLJO-FQEVSTJZSA-N 459.550 3.031 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 903620 LTWNGVLYJSVFQZ-UHFFFAOYSA-N 468.508 3.096 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCn4nnc5ccccc5c4=O)cc3C2=O)c1 2661114 GVRAOPDMMYHXDQ-UHFFFAOYSA-N 454.442 3.023 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1 3282380 KDSDEEQOSUJHPP-UHFFFAOYSA-N 462.568 3.323 0 40 JGAB O=C(OC[C@@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 4684240 VJYJDSXEIXFNRI-OYSWMMLKSA-N 462.454 3.012 0 40 JGAB CCCS(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 6161934 XJEFZQSHWILITQ-GFCCVEGCSA-N 485.397 3.201 0 40 JGAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 8601885 MYKMOGBEPDIXBB-FQEVSTJZSA-N 453.513 3.311 0 40 JGAB CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 8677159 JQGGJWOZKVGIAX-OAQYLSRUSA-N 491.635 3.121 0 40 JGAB CC[C@H](C)n1c(S)nc(=O)c(C(c2ccccn2)c2c(O)n([C@@H](C)CC)c(S)nc2=O)c1O 9190445 OOLNOZIRIVOTCQ-RYUDHWBXSA-N 489.623 3.306 0 40 JGAB CCOCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)oc2ccccc12 9244868 KEOPHJXUDZLCBI-UHFFFAOYSA-N 464.490 3.394 0 40 JGAB CCN1C(=O)N(CC)C(=O)C2(Cc3c(Cl)cccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O 9348336 VNUQCZHAWFPXFV-OAQYLSRUSA-N 466.969 3.408 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)cc2)CC1 9367762 XRBSAWGDEQBGPO-UHFFFAOYSA-N 463.003 3.175 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1cccnc1)CC2 9421847 HCWRTAPBPMBNEW-AREMUKBSSA-N 474.561 3.462 0 40 JGAB biogenic CCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O 9584771 HBPURCBCUBGRBB-LBPRGKRZSA-N 480.999 3.227 0 40 JGAB Cc1ccc(CNC(=O)c2ccccc2NCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 9605377 UYWXOXCTMFPTFM-UHFFFAOYSA-N 476.602 3.383 0 40 JGAB O=C(COc1ccc(Nc2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9716448 IFLHRWVLIFGQHA-UHFFFAOYSA-N 467.547 3.469 0 40 JGAB COc1ccc2c(COC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(C(C)=O)cc3)cc(=O)oc2c1 9789441 DVZKXJCRWODEQI-QFIPXVFZSA-N 499.541 3.291 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC(=O)Nc3ccc(F)cc3)cc2)cc1C 9823281 JEYFEORNEGFMCW-UHFFFAOYSA-N 499.564 3.401 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3ccco3)CC2)c(C)c1 9909230 ZCGIIRBTYSOCOZ-UHFFFAOYSA-N 471.579 3.025 0 40 JGAB O=C1c2ccccc2C(=O)N1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9949251 IPTJKZGPQUACQT-UHFFFAOYSA-N 484.559 3.257 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3coc4ccccc4c3=O)cc2)s1 10381859 QODWWQBLAUHLKO-UHFFFAOYSA-N 456.505 3.260 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10677617 VBLOAXAQMHNBJD-UHFFFAOYSA-N 456.543 3.071 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 12436648 UZJRBXBWJZXSIB-DOTOQJQBSA-N 476.714 3.400 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(C(=O)C(=O)c4c(C)nn(-c5ccccc5)c4C)CC3)n2)cc1 12766779 FMBFIUMCUSYJOM-UHFFFAOYSA-N 484.560 3.375 0 40 JGAB O=C(CSCCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12845653 GAEZZFBEDNNNFB-UHFFFAOYSA-N 483.453 3.258 0 40 JGAB O=C(Nc1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13027577 JOODNOVTDWINPP-UHFFFAOYSA-N 467.547 3.436 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13041282 SBBUCLAULKFIGP-QGOAFFKASA-N 479.606 3.046 0 40 JGAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c1 13085148 RKTNRCAHYGMCQY-JOCHJYFZSA-N 472.973 3.209 0 40 JGAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 13397042 PPVMWMSYIPLHLC-GOIZPCHYSA-N 470.525 3.300 0 40 JGAB CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccccc1 17827068 BSSRQIPKIFDEBH-UHFFFAOYSA-N 451.539 3.008 0 40 JGAB COc1ccc(Br)cc1COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 18253423 MMVQJWFLVYGILL-UHFFFAOYSA-N 462.749 3.475 0 40 JGAB COC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccccc1 19818025 KNLLJRMVAQWKLZ-RPBOFIJWSA-N 482.584 3.410 0 40 JGAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19897782 AFWKSOMAEVODPS-JOCHJYFZSA-N 452.482 3.208 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697674 BWIGENQPOWAEOO-OAQYLSRUSA-N 463.962 3.026 0 40 JGAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 25422647 IEPXIZUNQBMQPO-QGZVFWFLSA-N 470.547 3.333 0 40 JGAB CCS(=O)(=O)c1ccc(O)c(NC(=O)Cc2cc(OC)c(OC)cc2Br)c1 28813562 CVJHNPCAZWIVIU-UHFFFAOYSA-N 458.330 3.147 0 40 JGAB COc1ccc(CSCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 30853184 JUKJTHOFWDDVPI-UHFFFAOYSA-N 450.582 3.360 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 32858011 CGNVSSDXUVNCOE-VWLOTQADSA-N 473.577 3.111 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C(=O)c1ccc2c(c1)NC(=O)CO2 32986298 DXKIASZCFDEKKA-HOTGVXAUSA-N 486.546 3.009 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)NCc3ccccc3Cl)n(C)c(=O)c1n2C 33287586 CVRJLRCOGILNPM-UHFFFAOYSA-N 456.955 3.496 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 33936721 CPLMCQFEBHQNQE-RDGATRHJSA-N 470.577 3.458 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C[C@H](O)COc1ccc(Cl)cc1 36390154 MRYAMQVWZRZNHL-REWPJTCUSA-N 454.958 3.055 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)s1 36775111 XCVKSIBTDHPAND-UHFFFAOYSA-N 482.505 3.168 0 40 JGAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)NC2=S)cc1C 39556420 AHDBIRFJHFWNFF-HMAPJEAMSA-N 474.586 3.379 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](Cc1cccc(F)c1)n1nnnc1C 40128652 CTHUENPAAFYOOG-JOCHJYFZSA-N 486.573 3.026 0 40 JGAB COc1cc(/C=C/C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)cc(OC)c1OC 43981603 ZZGZJCTWLKPIHF-MDZDMXLPSA-N 468.550 3.159 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 56946325 MHXZCMZRDXQNAD-JOCHJYFZSA-N 459.543 3.269 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2Cc1cccc(Cl)c1 56952764 MHSOPEBQSHSLLQ-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\N=C(c2ccccc2Br)OC1=O 62590076 LAPJVOQOZOCWFM-LWHXSLQUSA-N 484.759 3.312 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Cl)c1=O 67205366 NOUIPJRUDVZEMQ-UHFFFAOYSA-N 469.950 3.251 0 40 JGAB O=C(NC[C@H](O)c1ccccc1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 101506138 QVJJTQXDAIJDBC-CDXJDZJCSA-N 450.988 3.275 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)cc1Cl 113561501 BCUJVVMNXFEBSQ-IWAYRVGRSA-N 460.895 3.352 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c2ccccc2O1 222691237 PCZJOZNNEHMRQJ-QHCPKHFHSA-N 496.541 3.142 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223122615 GNOGXUPKHQARDK-NRFANRHFSA-N 496.029 3.058 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223505042 VHEQVQIGTOWLFM-LJQANCHMSA-N 479.577 3.405 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223761495 CMLADUWMZUBVEN-GOSISDBHSA-N 480.030 3.440 0 40 JGAB COc1cccc(N(CCCC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1 224101747 OYQJATAXLNSNCX-UHFFFAOYSA-N 460.596 3.106 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224128995 JAVQTYUPJDPDCQ-HSZRJFAPSA-N 489.613 3.458 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2 224758163 DBOJNUKNCGFVIO-UHFFFAOYSA-N 470.522 3.493 0 40 JGAB CC(C)Oc1ccc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)cc1 224907075 XGDUYCDXBDMSIA-UHFFFAOYSA-N 452.548 3.354 0 40 JGAB CN(c1ccc(OCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1)S(C)(=O)=O 225671146 RZXFOVWVWJPUNT-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB O=C(Nc1ccc(OC2CSC2)cc1)[C@@]12C[C@@H]1CN(c1ccc(Cl)cc1)S2(=O)=O 225939197 ZKURTNBFJRMZJZ-ZUOKHONESA-N 450.969 3.381 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226051577 FQYHQXVFIBCZQF-UHFFFAOYSA-N 468.579 3.347 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1 226081419 DYIMCDHHYXQATF-UHFFFAOYSA-N 474.579 3.149 0 40 JGAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC1)CO[C@@H]1c3cccc(O)c3OC(C)(C)[C@H]1C2 257272133 NBFFWYSRVFXBAU-PKOBYXMFSA-N 461.584 3.452 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260855929 GKUGCUFWLFKKIF-GOSISDBHSA-N 477.602 3.098 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 260969479 MFXOCJPJFVNMQC-OALUTQOASA-N 494.057 3.481 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1C 408561192 RFIHBDHYNABEHP-QHCPKHFHSA-N 485.650 3.139 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 408590494 HNLIZSBJHSXWAF-MRXNPFEDSA-N 485.528 3.038 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 408656369 NLNLCFRLIAMMDM-INIZCTEOSA-N 458.898 3.440 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408952779 VUOCGNSWDKGEMS-FJJYYWMZSA-N 460.964 3.132 0 40 JGAB NC(=O)C[C@H](NC(=O)Oc1ccccc1)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 408998727 NXETXWFEZTWELO-NRFANRHFSA-N 452.507 3.493 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O 409075049 XFPRGEAIORLWSH-VIZOYTHASA-N 479.258 3.153 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2C)c1 409176192 YLXLWERRCQKMSC-UHFFFAOYSA-N 481.622 3.351 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)[C@@H]21 604419516 ACSBTIDCOGMEJR-RRNUEHDVSA-N 473.529 3.147 0 40 JGAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C3CCOCC3)Cc3ccccc31)N2C(=O)COC 643580065 PNUOSMSDAKVSNH-PKTZIBPZSA-N 457.615 3.210 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 922333 KNDNWXDLXMBQRM-UHFFFAOYSA-N 462.528 3.391 0 40 JGAB COc1cc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)cc(OC)c1OC 2216802 KKLFTNXSOULQNA-SFHVURJKSA-N 490.306 3.119 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2C)c1 3348832 GYELYGOJUWRRTG-UHFFFAOYSA-N 485.635 3.194 0 40 JGAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)NC[C@H]1CCCO1 3363556 XKEQFNTXXNWLBP-YLJYHZDGSA-N 452.536 3.167 0 40 JGAB Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1Cc1ccc2c(c1)OCO2 3380312 KVIWOQOGKGABIL-UHFFFAOYSA-N 473.485 3.087 0 40 JGAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCC(F)(F)F)nnc23)cc1 3532136 RTJPBKKSOHATAI-UHFFFAOYSA-N 461.469 3.366 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCC(C)CC2)cc1 6148984 LKJVEDUODDEDMG-XMMPIXPASA-N 488.548 3.122 0 40 JGAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 6546531 UJEGVGXAONEETB-JOCHJYFZSA-N 466.563 3.295 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)cc2c1 8617370 XHRGJIXCJAOIRD-KRWDZBQOSA-N 470.576 3.211 0 40 JGAB biogenic,in-vitro Cc1cc(C)n(CCCNC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)n1 8704871 TZVMCZDYHHREGW-UHFFFAOYSA-N 453.616 3.370 0 40 JGAB NC(=O)N[C@@H](CC(=O)OCCN1C(=O)c2ccccc2C1=O)c1cccc(Oc2ccccc2)c1 8878551 GWZBLLVXWXOYCC-QFIPXVFZSA-N 473.485 3.418 0 40 JGAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 8987416 DFSYAUREQCFILM-UHFFFAOYSA-N 472.494 3.004 0 40 JGAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9157133 YXWSDGXDQCEGDT-QFIPXVFZSA-N 493.585 3.263 0 40 JGAB COc1cc(C(=O)OCCNC2=NS(=O)(=O)c3ccccc32)ccc1OCc1ccccc1 9226823 NEJHAYXHMHGISZ-UHFFFAOYSA-N 466.515 3.170 0 40 JGAB Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc4ccccc4s3)[nH]c2=O)cc1 9518135 VHRUREYDZGRSTL-UHFFFAOYSA-N 466.548 3.253 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1 9579859 OXWKTQCUJQXNEH-UHFFFAOYSA-N 487.578 3.067 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 9584349 YYGVIRDPYABCKP-SFHVURJKSA-N 468.531 3.090 0 40 JGAB O=C(Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21)N1CCN(c2ccccc2)CC1 9707434 KRWRFWGIWOJIRA-UHFFFAOYSA-N 474.586 3.359 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(N4CCCC4=O)c3)c12 9742114 HRRQBTSPFKZTHR-IBGZPJMESA-N 493.589 3.356 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCCSc2ccccc21 9742720 XICORBVMGFKPQF-UHFFFAOYSA-N 487.647 3.450 0 40 JGAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1 9806650 MEVNEEQFYLDOLR-UHFFFAOYSA-N 468.510 3.317 0 40 JGAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 9820380 JBFDGHMEKIGKOJ-UHFFFAOYSA-N 459.934 3.382 0 40 JGAB COc1cc(/C=C/C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc(OC)c1OC 9829277 SRLCPABACGDAQQ-AATRIKPKSA-N 456.476 3.367 0 40 JGAB COc1ccc(OCCNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc1 10292409 CMTUSNIDECAGRP-UHFFFAOYSA-N 454.548 3.291 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1 10325913 GJNXQDXFSDVMBM-SFHVURJKSA-N 481.640 3.127 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1 10359946 WWIAVESIYIBMMB-UHFFFAOYSA-N 489.575 3.428 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCN(C)c3ccccc3)c2)cc1 12611693 YKLSGCIZGNREPN-UHFFFAOYSA-N 453.564 3.387 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 12688869 VEAGVXNXYQWKJO-QFIPXVFZSA-N 491.613 3.451 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)o1 12715293 LNQDNLXYQYTURU-QGZVFWFLSA-N 473.530 3.168 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12757826 HGLPAPNAYAHLJS-UHFFFAOYSA-N 485.484 3.080 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cc(Br)ccc2=O)c1 14736290 VMZYOLFKDUCIOX-UHFFFAOYSA-N 476.352 3.075 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16021332 CDNVVDHSNSMDGL-JLMYGFKKSA-N 494.526 3.470 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)OC(C)(C)C)N4N=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 16038769 KKTORYBZOWYPJS-YSFYHYPLSA-N 459.502 3.110 0 40 JGAB CCCOc1ccc(C(=O)[C@H]2[C@@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 16732021 BUIIKNLRUVDFSL-HMFYCAOWSA-N 480.439 3.366 0 40 JGAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1nc(-c2ccc(C)cc2)no1 18058234 NWIWRSCXDDXPRU-UHFFFAOYSA-N 477.565 3.301 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(N3CCCC3=O)c1)n2C 19311727 IJUGIHMUZGPUFJ-UHFFFAOYSA-N 497.621 3.302 0 40 JGAB O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 19816291 HGKONNLRPVZOJO-UHFFFAOYSA-N 490.969 3.372 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 20457064 APWFSZGREVODIR-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1ccccc1C(C)C 20457985 UMXZSDTTWDNHBO-QGZVFWFLSA-N 462.568 3.246 0 40 JGAB O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 20463277 NATMVGDXRKTYMQ-VXKWHMMOSA-N 483.584 3.356 0 40 JGAB biogenic,in-vitro CCn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1cc(Cl)ccc1C 21730670 FSBGXXYYFGDQDX-UHFFFAOYSA-N 469.904 3.168 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1cccc(Br)c1 21955968 PQHSUKXEHMDARB-CYBMUJFWSA-N 469.357 3.192 0 40 JGAB COc1ccc([C@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)N2CCOCC2)cc1 23408950 UPFLDSVSDIDPKQ-SANMLTNESA-N 474.557 3.495 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1 23957079 PXJUGGOUNVKKTA-UHFFFAOYSA-N 499.036 3.270 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccc2c(c1)NC(=O)CO2 24551763 NDKVZNXDEJSNPS-UHFFFAOYSA-N 450.451 3.234 0 40 JGAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 24974041 OAQUILNGGFBTFG-KRWDZBQOSA-N 465.579 3.262 0 40 JGAB CCCn1c(=O)n(CCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c2ccccc21 27440749 KEJIQTAFGPZAFU-UHFFFAOYSA-N 496.633 3.367 0 40 JGAB COc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 27663980 DGMYYPWRRNIBQT-MRXNPFEDSA-N 453.944 3.195 0 40 JGAB CCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)o1 27914599 YVSRWLDHHMCOCT-UHFFFAOYSA-N 469.519 3.042 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)Nc2cccc(F)c2)CC1 33310017 RDASPBBQHSLWCW-UHFFFAOYSA-N 491.976 3.284 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)c1C 33361121 NIJRSAFEANUUQF-UHFFFAOYSA-N 486.663 3.213 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@H]32)c1 33923571 ULJJPJQUJPEHNW-OTNPHJDUSA-N 454.910 3.192 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1sccc1C(N)=O)CC2 35414313 YOWWGQIPWQDNFX-QFIPXVFZSA-N 451.548 3.450 0 40 JGAB O=C(NCCc1ccccc1)c1ccc2c(=O)n(-c3cccc(F)c3)c(N3CCOCC3)nc2c1 38487148 PJLSAFWOFAZFOI-UHFFFAOYSA-N 472.520 3.334 0 40 JGAB Cc1nc(C2CC2)nc2sc(C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)c(C)c12 39554801 ZMPRLYHQFWGGBD-UHFFFAOYSA-N 477.656 3.064 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nn(CN2CCCc3cc(C(F)(F)F)ccc32)c1=S 40139205 AAXQIJAUDHCTSB-ZDUSSCGKSA-N 460.547 3.357 0 40 JGAB Cc1ccc(NC(=O)NC[C@@H](C)Cn2cccn2)cc1NC(=O)NC[C@@H](C)Cn1cccn1 40149981 MJSIQBWDEGQMQE-QZTJIDSGSA-N 452.563 3.304 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)ccc1C 40152178 MYJPKTFHIGFWLT-UHFFFAOYSA-N 482.668 3.348 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCc1ccccc1Cl 57493705 ZFWFPSZRIGPZJJ-UHFFFAOYSA-N 459.980 3.499 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204903 QHIKMHPUQLKDGE-NRFANRHFSA-N 458.921 3.082 0 40 JGAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1CC(=O)Nc1ccc2c(c1)OCCO2 67322528 QYZIIUQVQBELIT-UHFFFAOYSA-N 461.400 3.268 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 89861124 GWWWPYKJFAKDNL-UHFFFAOYSA-N 490.581 3.175 0 40 JGAB C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCN(S(=O)(=O)c5ccccc5)CC4)[nH]c(=O)c23)C1 89930122 RZMWTILIQFKWEO-HZPDHXFCSA-N 472.636 3.177 0 40 JGAB O=C(Nc1ccccc1O)C1CCN([C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1 101490861 JEGBHPTZPZZHSS-SFHVURJKSA-N 477.439 3.273 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2c(OC)cccc2OC)CC1 222581481 GDVMHRFNPGAHCR-UHFFFAOYSA-N 497.013 3.473 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3ccccc32)cc1 224093974 MSGHQVPCVZTIJY-VWLOTQADSA-N 496.585 3.464 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 225460293 TUPSQAANARDWST-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225468482 RGUBSRGSPIQNEK-NZQKXSOJSA-N 473.639 3.483 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N(C)C3CCCCC3)cc2c1 231450551 UQRJBDWEUUNAMU-KNQAVFIVSA-N 452.559 3.056 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC)S(C)(=O)=O 260574255 QTLGUVAQNAXBHX-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260826549 CLLRNBHAHXXVQH-HUUCEWRRSA-N 452.960 3.452 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O 408548699 LJNPUNUHONIZOM-FRKPEAEDSA-N 493.285 3.242 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 408653150 FAQNALNYYKIOPF-HVETUWLQSA-N 462.502 3.333 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 408664634 QTTXVFBWUTYZDF-SFHVURJKSA-N 498.532 3.196 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC 408701856 HHJGLRVLAQEUSE-INIZCTEOSA-N 459.568 3.260 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)c1 409060501 WRQZCKWDNLBEBS-UHFFFAOYSA-N 467.595 3.475 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2CC)cc1 409167977 KHBAJOPTKMDWFP-AWEZNQCLSA-N 474.612 3.131 0 40 JGAB Cc1noc2ncc(S(=O)(=O)Nc3ccc(CCn4nnc(-c5ccccc5)n4)cc3)cc12 588621924 CKDRVKPRZGDZBX-UHFFFAOYSA-N 461.507 3.228 0 40 JGAB COc1cc([C@H](CC(=O)NC[C@H](c2ccccc2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604405896 WPRXEMNFAKHWQI-VQTJNVASSA-N 466.534 3.309 0 40 JGAB biogenic O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O)NC1CC1 958317703 GCGHERIYQWJFHB-GOTSBHOMSA-N 474.605 3.166 0 40 JGAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCC[C@@H](c2nnc3ccccn23)C1 1081814702 IMYIGLFRZILLJO-HXUWFJFHSA-N 459.550 3.031 0 40 JGAB CC1(C)CN(C(=O)Nc2[nH]nnc2C(=O)NC2CC2)C[C@@H](c2cccc(C(F)(F)F)c2)O1 1628121186 DTEXYDACROWQDZ-AWEZNQCLSA-N 452.437 3.100 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)c1 929955 QQLMWQSLIHWURD-UHFFFAOYSA-N 464.551 3.384 0 40 JGAB CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 2269706 TZROUMPBPJJZPR-UHFFFAOYSA-N 492.507 3.239 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccnc1 2647171 MQFIPMVOFRNDEM-UHFFFAOYSA-N 480.575 3.016 0 40 JGAB O=C(COc1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2652564 YXTPNAQZKZQXQV-UHFFFAOYSA-N 461.543 3.300 0 40 JGAB Sc1nnc(-c2ccn(Cn3cc(Br)cn3)n2)n1-c1cnn(Cc2ccccc2)c1 2808537 HELQPBOYVLYUGN-UHFFFAOYSA-N 482.371 3.129 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cccc(OC(F)F)c2)c(=O)[nH]c1=O 3565743 OYDNRYJJAXBOKO-UHFFFAOYSA-N 488.491 3.376 0 40 JGAB CCOC(=O)c1sc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c(C(=O)OCC)c1C 3581445 QRFAVMRYASGICX-UHFFFAOYSA-N 498.608 3.078 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 8582731 RJEQBFZWYDOIBL-NRFANRHFSA-N 496.593 3.301 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 8742405 CREKLQNYVJDFPW-HVHOJJEHSA-N 481.508 3.454 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nn1-c1ccc(Cl)cc1 8825990 NTZJKCZROUPEIR-UHFFFAOYSA-N 453.854 3.443 0 40 JGAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCn2ccnc2)s1 8912488 NWXSVRPTZOBOEH-UHFFFAOYSA-N 468.626 3.167 0 40 JGAB COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc(OC)c1OC 9090145 WTLWDYAOIAGRFD-UHFFFAOYSA-N 477.564 3.359 0 40 JGAB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1F)[C@@H](C(=O)n1nnc3ccccc31)N1c3ccccc3C=C[C@@H]21 9111313 FHZFSVQHORGVGB-KIHHCIJBSA-N 479.471 3.301 0 40 JGAB CC(C)CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 9127563 RHZFQTFBFLMFDW-UHFFFAOYSA-N 484.924 3.075 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)cc1 9507158 IFTDNIZVVXYQMN-UHFFFAOYSA-N 481.640 3.308 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4ccc5c(c4)OCCCO5)C3=O)ccc2c1 9514961 YWBMVATTXDYHLJ-AREMUKBSSA-N 475.501 3.415 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)CC1 9573740 JSBPKPLOOMEMBH-UHFFFAOYSA-N 480.546 3.024 0 40 JGAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 9729361 JTOVKWTTZFBZPG-UHFFFAOYSA-N 461.565 3.307 0 40 JGAB Cc1ccc(C)c(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1 9744571 NMRJVZULWFDVFS-LJQANCHMSA-N 461.559 3.131 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(-c3ccccc3)cc2=O)cc1 9761579 RMFUJQNULYJMHM-UHFFFAOYSA-N 456.506 3.310 0 40 JGAB COc1ccc(CN2CCN(C(=O)COc3cc4ccccc4cc3C(=O)O)CC2)cc1OC 9884389 HZXRJYHRRYYRIL-UHFFFAOYSA-N 464.518 3.278 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cc2ccccc2o1 11666044 ITXQLHNUXMEOTH-UHFFFAOYSA-N 485.523 3.468 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11867002 DFYOCNLGJAWXMD-PIKZIKFNSA-N 498.620 3.483 0 40 JGAB CCc1ccc2[nH]c3nc(SCCNS(=O)(=O)c4ccc(NC(C)=O)cc4)nnc3c2c1 12475792 NYMDWVPBMFMAQC-UHFFFAOYSA-N 470.580 3.098 0 40 JGAB O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(Cl)cc1 12492599 PLEOKYLLNRSVLZ-UHFFFAOYSA-N 450.929 3.367 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12601471 AZLZTMLNQZZWKR-GOSISDBHSA-N 483.556 3.149 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@@H]3C)CC2)cc1OC 12746873 DYYSHWCUBUKVBJ-HNNXBMFYSA-N 464.609 3.312 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)N3CCN(C)c4nc5ccccc5nc43)CC2=O)cc1Cl 12769389 HHRIXJFRPGZYAE-AWEZNQCLSA-N 481.940 3.136 0 40 JGAB C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2ccccc2F)CC1 12789514 XGBGZXRDAKTIRW-MRXNPFEDSA-N 466.479 3.452 0 40 JGAB CCc1ccc([C@H](C(=O)NCCOC)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 13509139 NHGORCBMQHEALY-RUZDIDTESA-N 475.549 3.119 0 40 JGAB NC(=O)C1CCN(C(=O)[C@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CC1 13733399 XYSCKKYHICHSBI-RUZDIDTESA-N 455.558 3.400 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 14083878 KTZNZFLZGWQVJG-UHFFFAOYSA-N 475.570 3.495 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(F)cc2)cc1 14154937 ACKHCTSZKRYMGE-UHFFFAOYSA-N 452.548 3.351 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)s1 15193514 KEIDZBQPXJPEEP-LBPRGKRZSA-N 462.471 3.345 0 40 JGAB 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CC[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc(OC)cc1 20487508 VMDIDFZLXJNSAZ-QGZVFWFLSA-N 455.374 3.491 0 40 JGAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 20492548 RHUCHCNSZXIMLV-ZDUSSCGKSA-N 456.948 3.009 0 40 JGAB O=C(Cn1ccc2cc(Br)ccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 20722464 KXHVASSFKLAGBU-UHFFFAOYSA-N 480.359 3.076 0 40 JGAB CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)OC[C@@H]3COc4ccccc4O3)c2C1 21982176 VHLPBHJHZMRUFQ-LBPRGKRZSA-N 450.534 3.304 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NCC2(N3CCCCC3)CCCCC2)CC1 22919593 NNKMMDNGUZHWLU-UHFFFAOYSA-N 483.701 3.165 0 40 JGAB CCN1CCN(c2ccc(Cl)cc2NC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)CC1 23024833 WXHCLHYKIRTFCY-KRWDZBQOSA-N 456.974 3.482 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23157089 HEKLZPMWTCAHRL-SFHVURJKSA-N 460.556 3.187 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608713 ZNSYFNFSXPULGH-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB CCOC(=O)Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1Cc1ccccc1 24765822 HXCKHCKNOORYQT-UHFFFAOYSA-N 458.971 3.494 0 40 JGAB CCc1cccc(N2C[C@@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 24836481 MKQRWPLHBGYJAU-INIZCTEOSA-N 458.356 3.428 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cn1)N[C@@H](c1ccccc1)c1cccs1 28616722 SBOWZGVUIGDGMH-QFIPXVFZSA-N 457.577 3.212 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)cc2C1=O 32668333 VODZMKBTZFGVOD-OAHLLOKOSA-N 486.546 3.128 0 40 JGAB C[C@@](Cc1nc2ccccc2s1)(C(=O)NC1CCN(S(C)(=O)=O)CC1)c1ccccc1 32771082 QXXGQGVTNKOBQE-QHCPKHFHSA-N 457.621 3.337 0 40 JGAB C[C@@H]1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 32931441 JPTFOUFLYJIDJB-OAHLLOKOSA-N 462.443 3.385 0 40 JGAB CCCCn1nc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1=O 33028353 DEUJVEVQJZEEGA-UHFFFAOYSA-N 498.561 3.258 0 40 JGAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 34719466 UFIAUUYSMMKGBK-IWGRKNQJSA-N 494.964 3.486 0 40 JGAB Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccc(O)cc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 35365999 DNLOATWUMHBQPK-GBXYDCMPSA-N 492.535 3.350 0 40 JGAB biogenic COc1ccc(C[C@H](C)NC(=O)CCC(=O)N[C@@H](C)Cc2ccc(OC)c(OC)c2)cc1OC 35531989 LPXMQIYGISFEAZ-ROUUACIJSA-N 472.582 3.296 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)cc1OC 46027479 PRGWVSSXSPBHGQ-UHFFFAOYSA-N 469.563 3.453 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OCC)no4)ncn3n2)cc1 48986228 QKAJHERNCLXXFS-UHFFFAOYSA-N 458.478 3.454 0 40 JGAB CCCN(CCC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 67337881 MLAPBNOUJTZAIV-UHFFFAOYSA-N 482.050 3.155 0 40 JGAB O=C(COC(=O)CN1C(=O)CCC1=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 72237816 MQUIXVPYQZKIHJ-UHFFFAOYSA-N 477.336 3.231 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 89927719 LWYFEVKMCQDWMO-UWJYYQICSA-N 450.601 3.492 0 40 JGAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1Cl 101165717 MXDNMLYEINSIHV-IAGOWNOFSA-N 492.717 3.043 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nnc(SCc2ccccc2F)s1 103180543 MALKTGUZANAMBT-IYVPYFHTSA-N 458.540 3.105 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103512938 JGCJTZYXXRWQMW-CXSMSNRLSA-N 495.491 3.185 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Sc4[nH]c(=O)sc4[C@H]3c3ccc(OC)cc3)C2=O)cc1 103856060 ISLCBIFKGNHYLJ-YQVWRLOYSA-N 496.566 3.418 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2[C@@H]2CCCN21 107176151 GDKPMNCRBNOUMA-ORQYLMBXSA-N 466.335 3.189 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222525978 AGKKHPJPHJPBDC-QGZVFWFLSA-N 480.030 3.393 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222698512 SYKZALINMTYDKZ-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222981688 FRWHUNROHAIMJU-QHCPKHFHSA-N 473.639 3.438 0 40 JGAB O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503125 SYOHOSSYEICAHM-RUZDIDTESA-N 450.510 3.473 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223576609 VQKCUOLPOHMZLH-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224064475 GECGCKZZUCGHLE-HXUWFJFHSA-N 473.639 3.172 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 224742953 IJBDFBRLFQPSAM-HXUWFJFHSA-N 472.567 3.257 0 40 JGAB Cc1c(C(=O)O)sc2nc(C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nn12 224972048 OZZIVDTZVSPKCV-UHFFFAOYSA-N 485.385 3.128 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225446580 MSIGHOKRPGQQPJ-QHCPKHFHSA-N 463.578 3.439 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3cccnc3Cl)C2)CC1 257272547 NCVDZKPLNDZBLN-VWLOTQADSA-N 471.001 3.201 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc(C(=O)OC)c1 408583532 ICHFMKRKHPRXDZ-UHFFFAOYSA-N 475.523 3.078 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 408594955 RKSCRPAXPUAJJT-RUZDIDTESA-N 481.593 3.373 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)c1 408596578 RZDKEUCIDGOLJT-AWEZNQCLSA-N 485.541 3.353 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cc(Cl)ccc1Cl 408652718 GYTASJXJQVYLQS-NSHDSACASA-N 484.723 3.322 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 408653151 FAQNALNYYKIOPF-NPFVIJTESA-N 462.502 3.333 0 40 JGAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)c(Cl)c1 408653705 AKDHCWREBGOUEX-UHFFFAOYSA-N 465.687 3.271 0 40 JGAB Cc1ccc(CSCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 408702789 CWSCXRDURJHCDA-UHFFFAOYSA-N 464.609 3.320 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O 408921697 VEBFERAHQGRLBQ-QGZVFWFLSA-N 473.576 3.281 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408945809 OBCVYGGYFGKWMP-JYWRCUDFSA-N 472.925 3.209 0 40 JGAB CNCC(=O)N1CCC2(CC1)C[C@H](Cc1cccc(-c3cnc4ccc(Cl)cn34)n1)CO2 585262867 MSWIQLANQQILMN-KRWDZBQOSA-N 453.974 3.209 0 40 JGAB Cn1c2ccccc2c2cc(S(=O)(=O)Nc3ccc(C(=O)NCCC(=O)O)cc3)ccc21 615929345 XLYFEFYIUSCPCN-UHFFFAOYSA-N 451.504 3.337 0 40 JGAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCN(C)CC1)CC2=O 958317712 GWYIVXHHRHKYEK-ZEQRLZLVSA-N 496.696 3.255 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1C1CCCC1)OCCO3 1373768 NHOCJQQMVHUAPY-UHFFFAOYSA-N 462.510 3.196 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)Cc2ccc(Br)cc2)sc2c1CCCC2 3294119 YDSAXBYLHZZTNJ-UHFFFAOYSA-N 451.342 3.213 0 40 JGAB CN(Cc1ccccc1NCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C1CCCCC1 3412357 CWKSUJXURTZSDK-UHFFFAOYSA-N 489.620 3.237 0 40 JGAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 6600998 KMDAVRNVSJELKP-FQEVSTJZSA-N 497.577 3.263 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8861768 PKOJQNWLEKOHPM-HNNXBMFYSA-N 492.598 3.336 0 40 JGAB O=C(COc1ccc(Br)cc1)N(Cc1ccccc1F)[C@H]1CCS(=O)(=O)C1 8868698 BKXHYPOWRZQYKQ-INIZCTEOSA-N 456.333 3.183 0 40 JGAB COC(=O)C1=NN(c2ccccc2Cl)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 9008216 YCXGMQQBYLLMRS-GOEBONIOSA-N 462.687 3.010 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1 9125550 DQWMXRRQNWYVIR-UHFFFAOYSA-N 490.647 3.285 0 40 JGAB COc1ccc([C@H](NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)cc1 9139991 LOHSHEZMTKTLLK-AREMUKBSSA-N 495.601 3.034 0 40 JGAB CCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(=O)N1CCCCC1 9283460 XYKPKGSGTBPEOD-UYAOXDASSA-N 460.571 3.328 0 40 JGAB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)N=C2O)cc1 9304585 PMQNCUKFSIJMPL-JOCHJYFZSA-N 479.455 3.470 0 40 JGAB CCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2c1=O 9364134 QULJQVOXPQCEHY-UHFFFAOYSA-N 454.552 3.233 0 40 JGAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccco2)cc1 9392309 VMSFIIVTHGAUDZ-FQEVSTJZSA-N 459.549 3.500 0 40 JGAB Cc1cc(C)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(C)c2c1 9394260 MOCKKYAMSDIZTG-DOMHNGDKSA-N 473.620 3.396 0 40 JGAB CCOc1ccc(C(=O)N(c2ccc(OC)cc2OC)[C@@H]2C=CS(=O)(=O)C2)cc1OCC 9416088 YIQYVRROXRLMQI-QGZVFWFLSA-N 461.536 3.459 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)cc2)cc1OC 9426995 ZRBUAJHSHPRFKX-UHFFFAOYSA-N 495.557 3.193 0 40 JGAB COc1cc(CNC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)cc(OC)c1OC 9459930 AVTYPKDBRCEZBX-UHFFFAOYSA-N 484.574 3.429 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1C 9461930 KNHJBBNXVNPEEX-MRXNPFEDSA-N 476.551 3.021 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)CC2)cc1 9467605 VCNRNYOMEQXVPN-GOSISDBHSA-N 468.579 3.159 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CC1 9480873 PFDLDZMBQJJGLM-UHFFFAOYSA-N 495.561 3.056 0 40 JGAB Cc1ccc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1NC(=O)c1ccco1 9549099 HRBWESSYNUOIJS-RUZDIDTESA-N 460.490 3.428 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCn3nnc4ccccc4c3=O)[C@H]2c2cccs2)cc1 9588340 QNRAOXBDVNSOSU-AVRDEDQJSA-N 460.515 3.457 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4cccc(OC)c4)c3C)ns2)c1 9638468 ZEACSXUDTSSWFH-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 9727328 LLFUFAFURRZKOG-UHFFFAOYSA-N 490.585 3.227 0 40 JGAB O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)Nc1ccc2c(c1)CCC2 9883070 PTGNUOHWFQBROF-UHFFFAOYSA-N 498.649 3.237 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)c1C 9949014 YZYLVWALONMKGN-IZHWHUGBSA-N 455.511 3.245 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 10078016 HTZVSTIRLWXRLK-UHFFFAOYSA-N 470.503 3.285 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)CC2)c1 10299101 PKEJWGGUWNUTSM-UHFFFAOYSA-N 489.981 3.361 0 40 JGAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4cnccn4)nnc23)cc1 10735395 PWANORBTSKGJOR-UHFFFAOYSA-N 476.880 3.233 0 40 JGAB CN(CC(=O)Nc1cccc(C(=O)NC2CC2)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 10853125 POYHXSPFYGGGGB-UHFFFAOYSA-N 456.351 3.145 0 40 JGAB 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JGAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 4388807 LFBKBBRLFDWXNQ-QPPBQGQZSA-N 479.508 3.218 0 40 JGAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCO2 6547079 VBNXNHRZHHSFCE-UHFFFAOYSA-N 454.527 3.175 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)n1 6547365 ORYUYNQCRHQEEP-UHFFFAOYSA-N 484.563 3.274 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 8775744 RTTOGUXJCQLDBI-SFHVURJKSA-N 480.637 3.136 0 40 JGAB CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9119307 WIIVGUKHXHDIPM-UHFFFAOYSA-N 460.527 3.229 0 40 JGAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C12CC3CC(CC(C3)C1)C2 9183520 NNCOIYSGERDKGH-UHFFFAOYSA-N 471.608 3.307 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1 9205877 UARPDRQZFWFKPT-UHFFFAOYSA-N 466.563 3.214 0 40 JGAB CC(C)COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 9334475 VSIYZTLLLWFDEA-KRWDZBQOSA-N 498.561 3.496 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 9376250 RDUXKRKVQIGJRG-UHFFFAOYSA-N 487.556 3.230 0 40 JGAB CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9455854 LEUKUUAJCGMYLL-SFHVURJKSA-N 457.596 3.102 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c(OC)c1 9519309 GYEGSUBGWCYYQS-HNNXBMFYSA-N 495.967 3.403 0 40 JGAB O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC=C(c2ccccc2)CC1 9529958 MRVYZKYRTCSLOV-SFTDATJTSA-N 453.589 3.296 0 40 JGAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 9634651 TVGNMURBZHTAQK-UHFFFAOYSA-N 476.558 3.184 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9665609 RTIFQHQOXJNXFS-MDZDMXLPSA-N 474.583 3.236 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 9671820 ULZLWJHSTWFNFK-OAQYLSRUSA-N 460.534 3.062 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)CCCC2 9761694 LQHDKUNIXCSFDA-UHFFFAOYSA-N 468.531 3.364 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC[C@H](c2ccco2)N2CCCC2)C1=O 9823612 MNYMRVHPOQORBB-RLWLMLJZSA-N 460.534 3.153 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@@H](CC)c5ccccc5)CC4)ncnc32)cc1 9851532 NCHCSPOMIIGHSQ-QFIPXVFZSA-N 471.565 3.452 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cc12 10277992 HIONGQDWHOZHRD-UHFFFAOYSA-N 464.588 3.348 0 40 JGAB COc1ccc(OC)c([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)c1 10294904 ZWWSXOGTDBTCRI-GOSISDBHSA-N 482.298 3.310 0 40 JGAB CNS(=O)(=O)c1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 10401513 XFADLHOIWFCNJI-INIZCTEOSA-N 456.564 3.395 0 40 JGAB CCc1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11913989 SIJGPWKXJYWRLK-OAHLLOKOSA-N 456.358 3.199 0 40 JGAB COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(C(C)(C)C)on2)CC1 12481776 WCEYEOGDFDYIKZ-PMACEKPBSA-N 454.615 3.488 0 40 JGAB biogenic,in-vitro COc1ccccc1N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 12651393 SGFSOSCTQMDNCA-UHFFFAOYSA-N 486.638 3.021 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 12697108 BDASOKNNRVLFJR-NRFANRHFSA-N 493.629 3.296 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCOCC4)CCCCC3)CC2)c(C)c1 12904487 OLGSKUQWQZAAIH-UHFFFAOYSA-N 491.698 3.164 0 40 JGAB CCOc1ccc(-c2nnc(S)n2CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1 12906602 NGQBWJHLTYVEFX-UHFFFAOYSA-N 474.970 3.416 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 12950424 SKPDSAFDSYAVTM-TVQWTUMOSA-N 454.526 3.287 0 40 JGAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(SC(F)(F)F)cc1 13001216 JTYSPZMGUVBGFF-UHFFFAOYSA-N 474.526 3.391 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(SC)cc4)sc3nc2=O)cc1 13777781 FEFUVOCQQPZKNB-ZHZULCJRSA-N 451.573 3.160 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)CC2)c1C 14252481 KYQFLLHXIWGKJW-QFIPXVFZSA-N 480.584 3.078 0 40 JGAB CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)CC(=O)Nc1cc(Cl)ccc1C 16557555 VYYRDANHAKDOIO-UHFFFAOYSA-N 475.929 3.121 0 40 JGAB C[C@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16824625 ZKOQTFIFVHJKMO-ICIURTGMSA-N 452.429 3.318 0 40 JGAB O=C(Nc1cc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)ccc1Cl)c1cccs1 17909074 YPOCPCYMVFVWRH-UHFFFAOYSA-N 461.971 3.365 0 40 JGAB COc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 20025012 ROQKWQRZLPEQKO-UHFFFAOYSA-N 462.421 3.126 0 40 JGAB COc1ccc2[nH]c(SCC(=O)OCC(=O)Nc3ccc(I)cc3)nc2c1 20259507 CQDOJXRQCMPAOG-UHFFFAOYSA-N 497.314 3.450 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12 20467038 KGKFNNVECBJWGB-XPLLTLKCSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro CCc1n[nH]c(=S)n1NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 22110536 FKMIDQXPAHHALW-UHFFFAOYSA-N 452.544 3.119 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c1 22749445 KRDMENHJWZBTQS-UHFFFAOYSA-N 478.578 3.322 0 40 JGAB Cc1ccc(Sc2ccc(NC(=O)CN3CCN(CC(=O)NC4CC4)CC3)cc2)c(C)c1 22793718 ZLWJAJQWUGYTFI-UHFFFAOYSA-N 452.624 3.289 0 40 JGAB COC[C@@H](C)n1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O 23043172 UYRDJSFQTRLPCN-MRXNPFEDSA-N 477.608 3.025 0 40 JGAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCN1CCN(c2ccccc2)CC1 23193982 KLHQUGQWGNKYDX-SPHKWJJASA-N 466.670 3.282 0 40 JGAB COc1ccc2c(C)c(CCC(=O)NCc3nnc4ccc(C(F)(F)F)cn34)c(=O)oc2c1 27162637 BHHUDRNZLHLCBB-UHFFFAOYSA-N 460.412 3.421 0 40 JGAB CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1 30947899 BQIDHQNPVYWPFM-UHFFFAOYSA-N 473.551 3.137 0 40 JGAB COC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c1 32747418 XLNYKBMARCZOJX-UHFFFAOYSA-N 463.490 3.095 0 40 JGAB Cc1nnc(SCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1-c1ccccc1 32980046 ILGKTQUVWFVXBI-UHFFFAOYSA-N 459.578 3.320 0 40 JGAB COc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccccc6F)CC5)n4ccn3n2)cc1 38487371 ABVFHDSKIYYISJ-UHFFFAOYSA-N 499.550 3.473 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NC[C@@H](C)N1CCCCC1 40157566 OQAGGBXKJQFERX-QAPCUYQASA-N 456.450 3.291 0 40 JGAB CCCOc1ncccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 48374806 QJQIZIYECAIEAK-UHFFFAOYSA-N 471.623 3.466 0 40 JGAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(F)ccc5F)nc34)n2)c1 57503115 PPZJZNMYPWTUSK-UHFFFAOYSA-N 462.416 3.438 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589491 KFPCYUAJCQIVNH-OAQYLSRUSA-N 466.586 3.333 0 40 JGAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 59398513 XQOFJQSQYQAECN-ZRELAVNMSA-N 480.542 3.209 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301238 FFNYLVBZOXJVSR-UHFFFAOYSA-N 459.468 3.397 0 40 JGAB COc1cccc(NC(=O)C[C@@H](CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)O)c1 71283983 IDXPTEMPILRVBP-INIZCTEOSA-N 480.487 3.351 0 40 JGAB COC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 101172423 RSRKZWWSCVEPRW-RDJZCZTQSA-N 476.714 3.318 0 40 JGAB O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccccc23)CC1 101437126 MPHWGNOTDHTXJQ-TYKWCNGQSA-N 460.578 3.179 0 40 JGAB COc1cccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)c1 102531092 QZSRJGJJTNWXSN-CHEAOBJNSA-N 463.530 3.033 0 40 JGAB COC(=O)[C@@H](Cc1ccc(OC(=O)COCc2ccccc2)cc1)NC(=O)COCc1ccccc1 113548339 XKIHQRBMCMOMQU-RUZDIDTESA-N 491.540 3.226 0 40 JGAB COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 205909944 HDPBITABCUXKTA-OVCLIPMQSA-N 455.330 3.125 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222404682 FGDWBVSHVGSCPZ-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 223541526 JTPPPQNUHPKACR-HNNXBMFYSA-N 466.319 3.223 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223863368 TWFMMBXPFXRLOS-UWJYYQICSA-N 466.625 3.129 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 224669473 HNYPQCRQENFCOS-NRFANRHFSA-N 485.650 3.482 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1 224883201 NODZKPPEHSYIQC-ZDUSSCGKSA-N 462.553 3.016 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224985508 GRGRKKBAOUXXPG-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225515810 TUIYLWLLACKYPP-QGZVFWFLSA-N 474.970 3.449 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccnc3)C2)cc1 225523048 HRGYDEGOCLUITC-OAQYLSRUSA-N 492.601 3.359 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528639 GSEQQTRKPPUOIY-FQEVSTJZSA-N 468.579 3.413 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1 257229100 FWROHSIRZMHUFB-HHHXNRCGSA-N 481.593 3.312 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 260408904 SOHFLZZPRIMOAG-HZPDHXFCSA-N 450.557 3.134 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccc(C)c(Cl)c3)C2)cc1 260890890 USGKSPZPYIKYTF-KRWDZBQOSA-N 466.987 3.253 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NC[C@H]1CCCO1 408559086 UHOUOECMYIASAY-OAHLLOKOSA-N 459.351 3.468 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 408592269 KXBHOGIRVRPFHX-UHFFFAOYSA-N 496.029 3.025 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N1c2cccc3cccc(c23)S1(=O)=O 408616518 ZIYWSBOAWLIJSY-SJLPKXTDSA-N 479.558 3.285 0 40 JGAB CN1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 409005726 KHHCSRUAFSJCIW-UHFFFAOYSA-N 474.385 3.097 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S(C)(=O)=O)cc1 409121646 XOHSFSBDTQMIQN-UHFFFAOYSA-N 466.581 3.217 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCC3)cc2)cc1OC 409196825 YBIZPQZRYRWNEI-UHFFFAOYSA-N 490.622 3.443 0 40 JGAB CN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)CC1 585262150 PZPHHNNRMTZDQJ-NRFANRHFSA-N 464.585 3.446 0 40 JGAB N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 643557394 ZJUUGQLLOAIVJJ-DEOSSOPVSA-N 479.621 3.183 0 40 JGAB Cc1ocnc1C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559686 BEEQDUWIUWPPNU-NRFANRHFSA-N 484.597 3.387 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)CN3CCCCCC3=O)C2)C1=O 643561559 RUZWNCMQHUANRY-MHZLTWQESA-N 469.626 3.262 0 40 JGAB Cc1ncc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c(C)n1 643578853 JNXREMIABZMCIL-UHFFFAOYSA-N 466.582 3.013 0 40 JGAB COC(=O)c1cc(C2CCN(C(=O)c3ccc(F)cc3I)CC2)no1 1624886742 HGBORMRYKAIYGY-UHFFFAOYSA-N 458.227 3.225 0 40 JGAB O=C(NCCc1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 1889201617 WUNYWDVYXMIODM-UHFFFAOYSA-N 456.546 3.006 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)C(C)(C)C)cc2)cc1 2638826 LAEALTXFCXICMU-UHFFFAOYSA-N 476.551 3.007 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 3300093 PDBLPXNLDJVCFV-UHFFFAOYSA-N 493.420 3.223 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)c1ccc(Cl)cc1 6198991 KCLZGSFXQSWFPP-UHFFFAOYSA-N 451.957 3.212 0 40 JGAB CC(C)[C@H](NC(=O)CSc1nnc(Cc2ccccc2F)n1N)c1ccc2c(c1)OCCCO2 8728196 CVIGUODBHCQVEU-QHCPKHFHSA-N 485.585 3.489 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8862254 WHHHORRSTIPRSH-UHFFFAOYSA-N 473.514 3.258 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1 8915623 YAMQIBQYVSIEGS-UHFFFAOYSA-N 452.920 3.461 0 40 JGAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 8965577 FWIONXCMPCHKAM-ZBLYBZFDSA-N 469.497 3.383 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 9216267 ZZNVCFPYHQHOGD-POILOUEKSA-N 460.509 3.069 0 40 JGAB COc1cc2c(=O)n(-c3ccccc3)c(=O)n(CC(=O)Nc3cccc(Cl)c3)c2cc1OC 9287122 YZYVRSDZXCWCCD-UHFFFAOYSA-N 465.893 3.462 0 40 JGAB CCn1cc(C(=O)NCCCCCC(=O)Nc2nccs2)c(=O)c2cc3c(cc21)OCO3 9341622 MYPWEILACFQEPZ-UHFFFAOYSA-N 456.524 3.136 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4nc(N)nc(Nc5ccc(F)cc5)n4)C3=O)ccc2c1 9451244 UQHDBNPHRFRAFI-RUZDIDTESA-N 487.495 3.466 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)o2)cc1 9493283 AGKXZBVEQMHGJS-UHFFFAOYSA-N 476.561 3.489 0 40 JGAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 9508641 GIKVEFGOUGDJKA-UHFFFAOYSA-N 498.590 3.081 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9534013 VAWKJXCLSGOWIY-JMOSNPTESA-N 457.596 3.245 0 40 JGAB C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC(C)(C)C)n1C 9615124 NFVCCZKFZWMQNS-LLVKDONJSA-N 454.394 3.075 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 9949048 JUPFPVZIXDJZQP-UHFFFAOYSA-N 450.560 3.415 0 40 JGAB CCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1cccs1 10031972 CZDDNICIPJYQKT-UHFFFAOYSA-N 450.611 3.340 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)sc2c1CCCC2 10538595 BHHQGFWLVIDMNR-UHFFFAOYSA-N 462.988 3.082 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(Cl)c(N3CCCCS3(=O)=O)c2)cc1OC 12194962 BNTBZQNDOCXQNQ-UHFFFAOYSA-N 452.960 3.260 0 40 JGAB O=C(O)C[C@H](C(=O)O)c1ccc(OCCCCOc2ccc([C@@H](CC(=O)O)C(=O)O)cc2)cc1 12429068 BECUWYXLSJSOBH-BGYRXZFFSA-N 474.462 3.210 0 40 JGAB biogenic Cc1ccnc(NC(=O)CCNS(=O)(=O)c2cc(Br)ccc2Br)c1 12564654 OTPGLLSKKYWLBY-UHFFFAOYSA-N 477.178 3.222 0 40 JGAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21 12609699 OUSWJWSZFJUHNV-UHFFFAOYSA-N 467.469 3.224 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OCC 12623695 DBHCDROYJHPFPK-UHFFFAOYSA-N 468.428 3.415 0 40 JGAB O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)C1CCCCC1)Nc1ccc(F)cc1 12709991 KMNSFWRAXMQPHD-MGBGTMOVSA-N 479.618 3.123 0 40 JGAB O=C(c1cccc(OC[C@H]2CCCO2)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12794054 SAXZISIIVJZVHT-HXUWFJFHSA-N 498.523 3.410 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1c(F)cccc1Cl 12807095 BYBJOYCLHCJAER-LJQANCHMSA-N 485.984 3.438 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 12913069 IEJRPUWEHYZSSU-UHFFFAOYSA-N 482.606 3.215 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCC(Cc2ccccc2)CC1 13031913 XIVDUCVLRXUMFY-UHFFFAOYSA-N 495.689 3.353 0 40 JGAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 13085086 IFXVEGSYNKSADZ-NRFANRHFSA-N 460.937 3.339 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)sc(C)c1C 13483203 JPXBQLTVTVRGNQ-VDDIBKCXSA-N 493.585 3.200 0 40 JGAB COc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501575 KWVQDSXGPWYKON-UHFFFAOYSA-N 466.563 3.263 0 40 JGAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506722 LISGEDHZFJMPTJ-QHCPKHFHSA-N 479.489 3.164 0 40 JGAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 13508234 QLSIKMDDPSYRAF-QFIPXVFZSA-N 475.973 3.328 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572303 DTFTUKYPNVNCJV-WBVHZDCISA-N 471.604 3.101 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13682091 IQTPXCWSCLHMOV-HNNXBMFYSA-N 470.378 3.273 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1 14676083 UIILEKIPARGLJD-UHFFFAOYSA-N 492.979 3.281 0 40 JGAB COc1ccc([C@H]2O[C@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 15085357 WPGWMDADSLYSLV-OYLFLEFRSA-N 461.518 3.231 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)cc2)C[C@@H](C)O1 15853946 VQKUZPFHEGYATK-BFYDXBDKSA-N 464.971 3.328 0 40 JGAB Cn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccncc1 16363615 BMGRIMAMDWVFTP-UHFFFAOYSA-N 451.293 3.213 0 40 JGAB CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 19532753 AJRDMYDFLMESSX-DEOSSOPVSA-N 472.549 3.261 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)c(C)c1 20004718 DBMUAZLXKAPMLR-QFIPXVFZSA-N 465.575 3.239 0 40 JGAB COC(=O)C1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)CC1 20490402 CTZZIMGFQAUKOD-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB Cc1c(NC(=O)CCSc2nnc(NC[C@@H]3CCCO3)s2)c(=O)n(-c2ccccc2)n1C 22200546 WSBDLFUHSYIZAE-INIZCTEOSA-N 474.612 3.048 0 40 JGAB C[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22342197 MHTYYVAKTSTUTG-LBPRGKRZSA-N 479.407 3.040 0 40 JGAB CC(C)Cn1nnnc1Sc1nc(CN2CCOCC2)nc2sc3c(c12)CC[C@H](C)C3 24527913 RZPCXADLBUDYFC-AWEZNQCLSA-N 459.645 3.442 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(C)o1 24928649 RKIGXONSWYSJHD-NRFANRHFSA-N 458.442 3.105 0 40 JGAB COCCOC(=O)C1=C(C)NC=C(C(=O)OC(C)C)[C@@H]1c1cc(Br)ccc1OC 27232050 ZYJBWHWVISSRQU-IBGZPJMESA-N 468.344 3.444 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c(Cl)c1 28208214 JCRILDFWOPMJOB-UHFFFAOYSA-N 453.948 3.346 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)CC2)c(C)c1 31503649 ZBQNOVCBUHHOGH-HXUWFJFHSA-N 467.595 3.111 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NC12CC3CC(CC(C3)C1)C2 32636370 LIAKXGNUTJGJEK-UHFFFAOYSA-N 491.635 3.026 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325575 CDPPVXDPUHMSQI-HSZRJFAPSA-N 478.618 3.489 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1 33720009 QHXLCGWNPUYNJY-UHFFFAOYSA-N 482.558 3.240 0 40 JGAB CN1CCN2c3ccc(C(F)(F)F)cc3C[C@@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@@H]2C1 36056368 NLFBERLHILQLTK-PGRDOPGGSA-N 458.440 3.492 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCC(C(=O)N(C)C(C)C)CC1 40090954 MXTAJAOYGQDJOE-UHFFFAOYSA-N 499.633 3.166 0 40 JGAB CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccccc5Br)no4)cnc32)cc1 44166619 AWWUQWPWMLQFRU-UHFFFAOYSA-N 494.309 3.237 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C(C)(C)CC)C[C@@H]3CCCO3)cc2c1 57607916 YQHZOBCRPWHLIZ-FQEVSTJZSA-N 454.575 3.240 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N(C)c2ccc(F)cc2)c1=O 67205644 SNITWYBBENSORN-UHFFFAOYSA-N 453.495 3.084 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1)c1ccco1 71839224 UKNJPSQTECOKSY-IRLDBZIGSA-N 451.567 3.308 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(F)cc2)cc1OC 101088144 UPOLRNUHDJBDET-QINHECLXSA-N 462.543 3.343 0 40 JGAB COc1ccc(C(=O)COC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102076383 WUQUQSGNUXVSOO-ZWALLPKMSA-N 451.519 3.035 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)/N=c3\ccccn3Cc3ccccc3)CC2)cc1OC 102897888 YKJJXJCYSXJENA-IMVLJIQESA-N 495.601 3.082 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222482171 CCIITROLYRVECU-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223181378 QUUSYDDRQHBBPG-RLLQIKCJSA-N 474.001 3.315 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)sc2c1CCCC2 223434533 LITCFOVFVYLDBC-UHFFFAOYSA-N 450.582 3.204 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)c1 223493217 PMONWGAQWIULMW-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB COC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224011984 FPVYDLLVJVGFMQ-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224048304 BMFJESGRRWJXRZ-JOCHJYFZSA-N 491.629 3.358 0 40 JGAB COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1OC 224618884 FVNQVWBLZZDSOF-UHFFFAOYSA-N 450.296 3.299 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 224653204 WYWGDNDKYCHEAB-IBGZPJMESA-N 477.602 3.150 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)CC1 224928014 JCTPVDMNHUGMAR-UHFFFAOYSA-N 473.595 3.184 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224990607 DHIVZDWTEBLIOM-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccccc2CN2CCOCC2)cc1 225349033 VBHRCZSBUFBUCD-UQQQWYQISA-N 475.545 3.208 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)C1CCCCC1 226041088 JBGPBSGDDHMYSU-UHFFFAOYSA-N 453.008 3.401 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NCc3ccccc3)N(C3CC3)C(=O)[C@H]24)cc1Cl 231613152 KSWINQPILWQBAS-GWQOTCSHSA-N 491.975 3.216 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCC1)CC2=O)NCCN1CCCC1 253402203 OAUXIUBBMWXUOE-JQWXVRPUSA-N 494.680 3.057 0 40 JGAB CCn1c(CCC(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4cccnc34)C2)nc2ccccc21 257243095 IFLDSAGCINCWFL-MHZLTWQESA-N 472.593 3.422 0 40 JGAB CN(C(=O)c1ccc2c(c1)OCO2)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257245696 IQQTZKAEHWNPDG-CEEXDPSZSA-N 467.562 3.485 0 40 JGAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1 257323934 WMMPVGSDYPKBIE-UHFFFAOYSA-N 458.914 3.344 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260865748 AHNHQGSPEHFCMI-RXVVDRJESA-N 477.602 3.314 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260911852 QTLKVHOPCXZAEI-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccc3ccccc3c2)Oc2ccc(Cl)cc21 260937155 PGKOYALUBRDVCN-OAQYLSRUSA-N 460.939 3.215 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408559343 VHJPZDFLPCQQMT-UHFFFAOYSA-N 480.030 3.454 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408668861 REGLSARPNHERBC-APLOIQSGSA-N 458.514 3.489 0 40 JGAB Cc1nc(C)n(CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@H](C)NC3=O)CC2)n1 643562879 UBRDSQJANRNGRA-IBGZPJMESA-N 467.614 3.204 0 40 JGAB CCOC(=O)[C@]1(Br)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O 1691745 KIDFJSYPWRQHNY-FQEVSTJZSA-N 466.353 3.474 0 40 JGAB COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc(OC)c1 5398423 GRUMOCQBPZBIGX-FMWKFLBASA-N 499.618 3.156 0 40 JGAB biogenic,in-vitro Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC[C@H]1CCCO1 6577129 CEPBTCZQUHAZGM-QGZVFWFLSA-N 495.630 3.388 0 40 JGAB Cc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 8631672 SPEQTVRMKMTPPJ-ZDUSSCGKSA-N 450.866 3.181 0 40 JGAB O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2)n1)Nc1ccc2c(c1)OCCO2 8829152 FJYLLAPSQFNAFU-UHFFFAOYSA-N 456.462 3.002 0 40 JGAB COc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OC(C)(C)C)cc1OC 8837126 YNKGDJWIHICHTQ-KSYXXAMZSA-N 464.555 3.427 0 40 JGAB COc1ccc(CN(C)CC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1F 8861719 WSBWQFOFVYAOHT-UHFFFAOYSA-N 452.324 3.126 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2NCCC2=CCCCC2)c1 9023376 BHWCOBDOHAETPY-UHFFFAOYSA-N 457.552 3.432 0 40 JGAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 9109837 JEZFEJMWMMMILG-DQEYMECFSA-N 478.637 3.273 0 40 JGAB biogenic Cn1ccs/c1=N\C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9128966 SGPPQOKLFSKRFW-FLFQWRMESA-N 495.001 3.131 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)n1 9367533 OXTSAPVNTWSCIV-HUUCEWRRSA-N 465.597 3.168 0 40 JGAB C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 9519127 GRAVTUOSEYCUMO-KRWDZBQOSA-N 463.969 3.297 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1Cl 9530003 DDMADSXYZHEXBF-DOTOQJQBSA-N 451.957 3.281 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(Br)cc2Cl)c1 9544711 ICEUMIWCWYSXLJ-UHFFFAOYSA-N 462.705 3.477 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2cncn2)cc1 9576770 DUMDPFZKGMFMGG-SFHVURJKSA-N 453.568 3.323 0 40 JGAB COc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2C[C@@H]2CCCO2)cc1 9579329 INLWQDPPRZKNDA-KRWDZBQOSA-N 455.565 3.494 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2ccccc2s1 9638053 ZLLYLEBVZLXKTQ-IBGZPJMESA-N 461.565 3.399 0 40 JGAB CC[C@@]1(C)NC(=O)N(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)C1=O 9781913 VVMQZTXWSJSSGF-RXFWQSSRSA-N 461.566 3.203 0 40 JGAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)NC(=O)NC1CC1 9963762 GAEIHCOFLJUVMG-UHFFFAOYSA-N 458.565 3.058 0 40 JGAB CSc1nnc(CCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)n1C1CCCC1 10026368 FWQBGNGLXUIHMD-UHFFFAOYSA-N 497.712 3.326 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1c(C)cccc12 10335560 GAZWXSAVUXLPGY-DEOSSOPVSA-N 466.563 3.274 0 40 JGAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1cc(OC)cc(OC)c1 12484808 KSGPYPVEFXTULA-UHFFFAOYSA-N 468.337 3.228 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(-n2ccnc2)nc1 12520745 BDESMEBNORYNIY-UHFFFAOYSA-N 475.530 3.280 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)CC2)cc1C 12560290 QYCXJRLBDWMTRI-QHCPKHFHSA-N 484.597 3.483 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cc(Cl)ccc2Cl)c1 12606911 DHIGTQNARYSVIS-UHFFFAOYSA-N 458.367 3.333 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 13128280 LJZPMFUFFNYQPN-OAQYLSRUSA-N 472.542 3.117 0 40 JGAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n(C)c1C 13136823 MNYVMQOXBYGQMS-FCQUAONHSA-N 473.576 3.138 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2C[C@H]2CCCO2)c1 14129293 VZAGVMHEJQJYIR-QGZVFWFLSA-N 452.540 3.144 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1 15303570 IQHSMWFULVSKCF-QUIZSENMSA-N 462.509 3.336 0 40 JGAB biogenic COc1ccc(-c2nc3sc(CCNS(=O)(=O)c4ccc(OC)c(OC)c4)c(C)n3n2)cc1 15823560 ZMUGFONABUTUPX-UHFFFAOYSA-N 488.591 3.313 0 40 JGAB COc1ccc(CC(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1 16047853 NVKOQZQXHHPHKZ-UHFFFAOYSA-N 473.532 3.289 0 40 JGAB CCn1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839160 MVZSRVJPQDWRJG-UHFFFAOYSA-N 455.562 3.159 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@H]1C 20416459 URSQMGKBFQJDSQ-IYBDPMFKSA-N 483.635 3.285 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCO[C@@H](c4ccccc4)C3)cc1O2 20726733 XQUXLJNTEUUIHS-RUZDIDTESA-N 478.545 3.012 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2-n2nc(C)cc2C)CC1 25013314 WMJKMIWIIGRAAN-UHFFFAOYSA-N 496.589 3.315 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)c1 28652883 RTFQBWXRIYVERI-AVRDEDQJSA-N 459.612 3.349 0 40 JGAB COc1ccc(-c2nnc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 32842559 MCQBJQCIIFKUFG-GOSISDBHSA-N 477.926 3.295 0 40 JGAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1 32899572 MYMRCCUOXSKFNP-GFCCVEGCSA-N 467.883 3.185 0 40 JGAB Cc1ccc2cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCN3CCOCC3)c(Cl)nc2c1 33435695 ZXRRYYPQFJUSHQ-QJOMJCCJSA-N 478.980 3.416 0 40 JGAB CCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 33637925 LEKHBLPUTKNIHH-MRXNPFEDSA-N 462.622 3.124 0 40 JGAB O=C(C1CC1)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1 40488411 CYMVLDRWTRWLLT-UHFFFAOYSA-N 455.511 3.372 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)[C@H]1c1ccc(OC)cc1 49604872 SQPUDCPUEJECRY-UKILVPOCSA-N 463.578 3.370 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(OC)c(Cl)c2)cc1 51316591 NAXOIGWOPVZSCZ-UHFFFAOYSA-N 499.936 3.288 0 40 JGAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1 65591704 ZYLWKJYEBHWSRK-HNNXBMFYSA-N 450.516 3.464 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)c(Cl)c3)c2=O)c1 67694967 DEZYGGILXCZSIK-UHFFFAOYSA-N 487.940 3.391 0 40 JGAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)Cc4cccs4)cc3)[C@H]2CO)cc1 72321343 LFWQUIXMEMSHJP-RCZVLFRGSA-N 466.559 3.399 0 40 JGAB biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)N1CCCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 95541048 BIYNDORZWXCYPO-UHFFFAOYSA-N 455.462 3.154 0 40 JGAB CCOC(=O)N1CCN(C(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)CC1 96113744 HMDFWCKCLAYECO-FRKPEAEDSA-N 474.554 3.252 0 40 JGAB biogenic CCn1c2ccccc2c2cc(NC(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc21 102272336 ICPZIQITBPYQCP-KDURUIRLSA-N 461.518 3.471 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 103334140 QBVAVRLVYMFGHC-ROUUACIJSA-N 462.593 3.284 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1cccc(C)c1 214299857 WHAGBQJEPCWXDQ-HYARGMPZSA-N 482.558 3.478 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1C 222588644 SEBWTADTKKYENV-GOSISDBHSA-N 476.595 3.128 0 40 JGAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223132257 OMNRXAWMCFKLTC-BJKOFHAPSA-N 463.607 3.186 0 40 JGAB Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCC2)cc1 223812526 OKFAJFGGKNNFJM-PTUXOGIPSA-N 465.594 3.112 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224001313 NBNBEEQFNKAORV-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-n1cnnc1 224005107 JTPJNQKTVUEUFS-YADHBBJMSA-N 459.535 3.309 0 40 JGAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224048357 BMFJESGRRWJXRZ-QFIPXVFZSA-N 491.629 3.358 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(CN3CCCCCC3)cc2)cc1 224251262 NYQIQDSRDDVQOI-UHFFFAOYSA-N 459.612 3.122 0 40 JGAB COc1cc(NC(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc(OC)c1OC 224270300 UDLVZFMUUBKUKA-UHFFFAOYSA-N 464.526 3.473 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3C)Oc3ccccc32)cc1 224514634 ZBAJPCIGYMOEBP-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224624817 LWHRSVZZQJQGQN-INIZCTEOSA-N 483.993 3.187 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccccc21 224685889 KFDSWOHBOJZUHA-KRWDZBQOSA-N 476.605 3.386 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225233473 HVMKVVLGNNOGDP-OAQYLSRUSA-N 480.030 3.440 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(CCCC(=O)O)C(=O)[C@H]31 256055788 TZMMGIJYLMFQJV-QHZDLOFYSA-N 484.599 3.083 0 40 JGAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 257262704 LMMMILOXOJYREN-DVECYGJZSA-N 457.958 3.414 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCc2cn[nH]c2)C1)N1CCOCC1 257272917 NEJXZOIGUSRZTJ-RUZDIDTESA-N 489.016 3.323 0 40 JGAB O=C(C[C@H]1CN(C(=O)CCN2CCc3ccccc32)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257282378 OTNQGINTIRAQJO-NVQXNPDNSA-N 495.595 3.123 0 40 JGAB COc1ccccc1Oc1cncc([C@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)n1 257311027 UHQABNSVDQMMGE-IBGZPJMESA-N 462.554 3.284 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1 408556706 KDTNLWZIDCOQEO-GOSISDBHSA-N 452.960 3.148 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)Cc2ccccc2)cc1OC 408614149 YZHQOVATJFBOGF-UHFFFAOYSA-N 497.573 3.492 0 40 JGAB CCn1c(S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408634239 SNMLPRVMXAECGD-JMIUGGIZSA-N 495.561 3.390 0 40 JGAB COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)NCc1ccccc1 408679401 WNARLMWZIWUQHV-UHFFFAOYSA-N 453.520 3.384 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OC(C)=O 409358484 UUVXUTUQGVFCDG-JCMHNJIXSA-N 495.557 3.006 0 40 JGAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCC(=O)O)ccc21 643572241 CGXNLYAQNLIKPF-UHFFFAOYSA-N 452.555 3.215 0 40 JGAB Cn1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1=NC(=O)NCc1cc2ccccc2[nH]1 1665315540 WROQUNCYSHVPQV-UHFFFAOYSA-N 453.547 3.155 0 40 JGAB COc1ccccc1C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)CC1 2037905496 QDMBRKMTXQURFR-UHFFFAOYSA-N 465.594 3.161 0 40 JGAB O=C(NCc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 665337 YMQQCOKTRABTLQ-SFHVURJKSA-N 455.942 3.011 0 40 JGAB CCn1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879240 CDKGBFSFJLYGDE-QGZVFWFLSA-N 477.656 3.243 0 40 JGAB Cc1ccc(N[C@@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1C 956026 RDOQXPLXXHJREO-SFHVURJKSA-N 490.796 3.373 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccsc5c4=O)cc3)C[C@@H]2C)c1 4763522 REEFUNYCGKYFNP-SFHVURJKSA-N 474.586 3.459 0 40 JGAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4ccc(C)cc4)ccc(=O)n2C3)cc1 5392803 MTTZCRGRKHRGHJ-AZUAARDMSA-N 493.585 3.226 0 40 JGAB biogenic,in-vitro COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 8777467 IIHVQVBDPUQUNW-CUNXSJBXSA-N 484.512 3.359 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCN(C)C2 8793009 FSUDFDRMLKFVFR-UHFFFAOYSA-N 491.635 3.340 0 40 JGAB C[C@@]1(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1 8825933 SMPUTPGDNNALCL-YLGSBGTBSA-N 476.664 3.171 0 40 JGAB Cc1cccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1 8829089 UXHWFHHPZVDVGY-UHFFFAOYSA-N 470.489 3.311 0 40 JGAB aggregator O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8853022 AXKZTPGLRCMECG-QGZVFWFLSA-N 485.537 3.388 0 40 JGAB CCOCCCN1C(=S)N[C@H](c2ccccc2)C2=C1N[C@@H](c1ccccc1)N(CCOC)C2=O 8877900 QQUXPUKWDZWABR-DHIUTWEWSA-N 480.634 3.333 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccco1 8899699 IIROBERIBFRQDH-HNNXBMFYSA-N 475.596 3.462 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)[C@@H]2c2cccs2)cc1 8944459 DGWSAUUHBXOYJA-OXJNMPFZSA-N 457.552 3.318 0 40 JGAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c1 9210745 XHCHACWFMIBOIC-HNNXBMFYSA-N 465.941 3.395 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C=C[C@H]21 9423474 NCMAQZGVVWQPPE-YSFYHYPLSA-N 450.922 3.445 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 9442002 QHDSAGWHJRQULN-JOCHJYFZSA-N 485.540 3.335 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1ccc(Cl)cc1 9613907 HCTICMMBNUGEBZ-FQEVSTJZSA-N 474.897 3.385 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccccn2)cc1 9727476 GABWGOOJAHSOBL-UHFFFAOYSA-N 477.546 3.412 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2OC(F)F)NC(=O)N[C@@H]1c1cccs1 10532889 DQHOSCWMFMGEEL-MRXNPFEDSA-N 452.435 3.378 0 40 JGAB CCn1c(CCC(=O)NCc2coc(-c3cccs3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 10872053 RDJGYVCEVWUZBW-UHFFFAOYSA-N 487.607 3.272 0 40 JGAB O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2nc(-n3cccc3)sc2c1 12322923 WRCSZJSEXVAMCU-UHFFFAOYSA-N 463.538 3.305 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12602678 TTYUDYWUKUHWPL-UHFFFAOYSA-N 483.352 3.465 0 40 JGAB CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1 12766099 AKWBEWTVCFNJMX-AIRTYWKNSA-N 453.520 3.246 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CNC(=O)NCc1ccccc1 12777151 YGEHRMAXCGXUML-UHFFFAOYSA-N 456.852 3.255 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 12938699 IOHFTVNGYYGWJU-RDJZCZTQSA-N 458.356 3.422 0 40 JGAB COc1ccc([C@H](NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1 12995966 ZIZMIPFLTRGQKR-MUUNZHRXSA-N 473.573 3.447 0 40 JGAB CC(C)Cc1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 13040327 WRDWWJNNLPTALX-IBGZPJMESA-N 461.603 3.208 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc4ccccc4c3)CC2)c(C)c1 13108953 ZILNLTUOFPKJHD-UHFFFAOYSA-N 466.559 3.147 0 40 JGAB CCSc1nnc(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)s1 13572421 WAVZRNRYOHNMED-XQQFMLRXSA-N 481.694 3.276 0 40 JGAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCCn1nc(-c2cccs2)ccc1=O 13605328 GAGJGHPHNIYJFB-UHFFFAOYSA-N 459.527 3.398 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711609 YGFRWEFQJKAEGU-JOCHJYFZSA-N 493.651 3.435 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 13856973 NZNCRDRGJZXKTG-ZDLMSRMUSA-N 488.540 3.498 0 40 JGAB COC(=O)[C@@H](C)NC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)ccc1Cl 14228233 HGNUAXIGNBDWPT-SNVBAGLBSA-N 491.349 3.103 0 40 JGAB C[C@@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2NC1=O 15925337 GQGAWTBOTYEVPC-INIZCTEOSA-N 481.599 3.419 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959952 NYDQPXZBULOORC-YDLHNXBPSA-N 469.994 3.056 0 40 JGAB biogenic C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(S(C)(=O)=O)cc1 16108642 DTIJZOXJWIRNFF-AWEZNQCLSA-N 464.590 3.443 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 16692438 GLOWMCKLJFAQMO-UHFFFAOYSA-N 486.421 3.361 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)c1 17010654 MALJNJNPUWAAJH-UHFFFAOYSA-N 456.543 3.179 0 40 JGAB Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 17063865 PPMXFPLGWOCWBF-UHFFFAOYSA-N 467.385 3.060 0 40 JGAB Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2cc(-c3ccccc3)sc2c1=O 19797131 CCTUCSZAGJOXPZ-UHFFFAOYSA-N 451.533 3.279 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCSCC2)cc1 20098490 FSGGAUGCYJPDTF-JOCHJYFZSA-N 480.619 3.099 0 40 JGAB S=c1oc(-c2c(-c3ccccc3)c(-c3ccccc3)nn3nnnc23)nn1CN1CCOCC1 20432251 LUJNEHYMTCVZKB-UHFFFAOYSA-N 472.534 3.329 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CN(CC)CC(=O)Nc2ccc3c(c2)OCCO3)c1 22059810 PXGXRGJUFLWBCB-UHFFFAOYSA-N 457.527 3.154 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 22851655 IMSKGIIQLCJWGO-QHCPKHFHSA-N 483.565 3.396 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)C1 22921503 SSNDTYQRYZCPKN-QZTJIDSGSA-N 497.640 3.413 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 23258818 PSHFMXXRHLIFGE-UHFFFAOYSA-N 492.557 3.205 0 40 JGAB COc1ccc(Cc2nnc3sc(SCC(=O)Nc4cccc(C)c4)nn3c2=O)cc1OC 27526494 FJZNDFIJTYINEG-UHFFFAOYSA-N 483.575 3.193 0 40 JGAB CCN1CCN(c2ccc(NC(=O)COc3ccc(C)cc3-n3cnnc3)cc2Cl)CC1 32501652 NUKCMOUDVHWVQW-UHFFFAOYSA-N 454.962 3.389 0 40 JGAB CCc1nnsc1C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)CC1 32740767 HICUNLWNOPTHEM-UHFFFAOYSA-N 450.630 3.162 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 33222358 AROLZDZMLDRZNA-UHFFFAOYSA-N 455.624 3.141 0 40 JGAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 33936987 VDLXWFDXMRBDOO-GGAORHGYSA-N 478.553 3.449 0 40 JGAB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 35131598 JBLNUBGIGOEVHI-UHFFFAOYSA-N 454.508 3.481 0 40 JGAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCC(Cc3ccccc3)CC2)cc1 36594766 NSTXCZIEHCQFGE-BJKOFHAPSA-N 461.649 3.143 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3F)nc3[nH]ncc3c2=O)cc1 51316541 BFVYCGJZCOSGOA-UHFFFAOYSA-N 471.489 3.194 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nc3[nH]ncc3c2=O)cc1Cl 51316624 UHAJPLJNXIAJFY-UHFFFAOYSA-N 469.954 3.488 0 40 JGAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)CNC(=O)OCc4ccccc4)C3)cc2n1 57774731 GHUNWABWGYWERS-MRXNPFEDSA-N 461.444 3.299 0 40 JGAB Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1 59257475 IVPDYDHTKYINMP-BGYRXZFFSA-N 462.554 3.301 0 40 JGAB O=C(CSCc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 59436938 SGXRGPUCTYUIIY-UHFFFAOYSA-N 485.425 3.342 0 40 JGAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NC5CCCCC5)c(=O)n4ccn3n2)cc1 67290604 ZXQAJPFSYSTEFR-UHFFFAOYSA-N 462.554 3.439 0 40 JGAB C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 89448422 QXWWKRSSPAJLEI-GJZGRUSLSA-N 466.508 3.475 0 40 JGAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 96336059 LWOMPJVTDKJFLE-REWPJTCUSA-N 481.457 3.234 0 40 JGAB COc1ccc(C2=NN(c3ccccc3)[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]23)cc1 100901871 UYUXISBWODJUMD-VWNXMTODSA-N 455.470 3.403 0 40 JGAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 105116950 TVPJJCKVEBUKCR-IQGAEYHTSA-N 480.542 3.346 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 199409245 AKSLSKLQOYTZQW-UHFFFAOYSA-N 480.586 3.493 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(NCCCOC(C)C)c(C(=O)O)c2)cc1OC 217624676 IPJWSNMKLUFMMR-UHFFFAOYSA-N 480.583 3.150 0 40 JGAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C3(C(=O)OCC)CC3)cc2)ccc1OC 222922784 DSRQLLZMHQRWMD-UHFFFAOYSA-N 460.552 3.231 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O 223584139 RFIGEMBNUPFCLG-UHFFFAOYSA-N 481.574 3.072 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223610764 MYOSNZCHWCTQOT-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223663492 OJZCBVORPRSFHH-BDTNDASRSA-N 483.609 3.058 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223760306 JXWNJMRKLCLMQH-MRXNPFEDSA-N 455.942 3.270 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 223797372 WDVMUAPLAFPREM-UHFFFAOYSA-N 476.558 3.112 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224242046 NLHOHZSWGVLIFF-NRFANRHFSA-N 489.638 3.022 0 40 JGAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 224480038 FHTXIDDXSOBIID-HXUWFJFHSA-N 452.960 3.015 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCc1cccc(C(F)(F)F)c1)S(C)(=O)=O 224863811 KYRAQBKZSOTFFG-UHFFFAOYSA-N 450.866 3.450 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 225008053 WAYCGJUSTAESLJ-UHFFFAOYSA-N 475.636 3.285 0 40 JGAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)C[C@@H]3C[C@H]21 257206228 BCNASGHFCFEOKZ-CFBSLSOZSA-N 494.588 3.440 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(CCCc3ccccc3)CCO2)CC1 257260057 LBDUYJWMNNSMPP-MHZLTWQESA-N 469.601 3.072 0 40 JGAB O=C(CCCN1CCCC1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257290141 QBSYPCLVBIIOOI-CZJMETBBSA-N 481.612 3.125 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(CN4CCCC4)cc3)C2)cc1 260885960 BOYQRTLWNLUABE-QHCPKHFHSA-N 455.624 3.308 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 260897250 KDIUZVGYJGDHED-CQSZACIVSA-N 493.607 3.454 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)c1 408656570 FQESQNROTMQNCE-LPTQZCDUSA-N 450.491 3.416 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)c1 408657826 HSHZPDSAJGRJMZ-XXXPQLKYSA-N 460.486 3.192 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 409164766 NOQPYCWNIFYEFP-WQRHYEAKSA-N 458.467 3.443 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 409390739 LGOHMGKPVWXOPX-UHFFFAOYSA-N 458.467 3.431 0 40 JGAB CNC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 524730719 UKQGOHGFTMFNBB-DEOSSOPVSA-N 454.486 3.190 0 40 JGAB biogenic COc1cc([C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2oc(C)cc(=O)c2O)ccc1O 604406038 ZCARHZXAKYHRKA-SLFFLAALSA-N 470.566 3.271 0 40 JGAB biogenic CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2CC 643578608 ZQZAKRALFQLLHJ-RTWAWAEBSA-N 453.587 3.339 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 887971 CKCDFMPGCUQZDP-FQEVSTJZSA-N 480.500 3.097 0 40 JGAB COc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 2211665 ANVTUJUORUINPR-ZIAGYGMSSA-N 462.593 3.051 0 40 JGAB Cc1cccc(C)c1-n1c(SCC(=O)NC(C)C)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 2646459 SWGLWSAIANNYTE-UHFFFAOYSA-N 487.651 3.418 0 40 JGAB O=C(c1cnn(C(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1)c1ccccc1O 3335773 PZRJYYVBRKLMAY-UHFFFAOYSA-N 453.501 3.371 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN(C)C)cc2c1 6090239 FFVYLLHAPTWICI-UHFFFAOYSA-N 453.612 3.150 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148927 IQNGQVDYSOVXJF-DEOSSOPVSA-N 474.565 3.401 0 40 JGAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)CNC(=O)c2ccco2)cc1 6552352 OTOUFHGFBMJCEJ-DHLKQENFSA-N 497.592 3.216 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1O 8451831 WJGJUMKLFLFSRM-OVCLIPMQSA-N 460.284 3.003 0 40 JGAB COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 8589831 ABYSSCJKWDVMJY-UHFFFAOYSA-N 484.574 3.267 0 40 JGAB biogenic COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 8861451 AWVIWINNTSPGPH-HSZRJFAPSA-N 491.466 3.453 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)c(Cl)c3)n2C)n1 9031148 YWHHTLIKRYNCAW-UHFFFAOYSA-N 454.940 3.285 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](Cc2ccccc2)C1=O)c1ccccc1 9119867 PYDWJUFRRXINNH-FDDCHVKYSA-N 470.529 3.279 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)c2C(N)=O)C1 9155598 QDHJZUZOKRUVSE-JTQLQIEISA-N 472.548 3.481 0 40 JGAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9255462 PVTPILAAPCDYIZ-SCLBCKFNSA-N 474.564 3.063 0 40 JGAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CCNC(=O)c3ccccc3F)n2C)sc1C 9303222 DFAMNTZOAWSLBS-ZDUSSCGKSA-N 462.576 3.119 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1cccc(OC)c1OC 9429785 HFPULAWDVGDOKI-OAQYLSRUSA-N 452.507 3.316 0 40 JGAB CC(C)(C)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1 9562797 MACMDKIQXABONW-IBGZPJMESA-N 462.543 3.458 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2nc3ccc(C)cc3s2)cc1S(=O)(=O)N1CCOCC1 9582684 KCRDMXJIJHKZKZ-VMPITWQZSA-N 473.576 3.286 0 40 JGAB CC(C)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 9631134 FEQDQGIEANTOAO-UHFFFAOYSA-N 493.651 3.232 0 40 JGAB CC[C@@H](C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)OC 9646456 QENHZDLHRRESSX-OXQOHEQNSA-N 452.617 3.089 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)s1 9672448 DUYSNVZXNNFCTR-GOSISDBHSA-N 469.563 3.371 0 40 JGAB COc1cccc(CNC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c1 9729289 POLYIVODQKDPJJ-UHFFFAOYSA-N 475.592 3.420 0 40 JGAB COc1cccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 9782301 AAGVKXDLSUBPIC-NRFANRHFSA-N 480.590 3.438 0 40 JGAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9846801 UGQWRVGPWSWJLR-UHFFFAOYSA-N 489.648 3.048 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nccn1-c1ccc(C)cc1C 9984941 BCQDFRVKOSPCSU-UHFFFAOYSA-N 474.608 3.479 0 40 JGAB COCCN(CC(=O)Nc1cccc(C)c1C)CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10202025 NMKABIBAXVMTDV-UHFFFAOYSA-N 480.609 3.068 0 40 JGAB COc1cccc(/C=C/C(=O)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1OC 12647609 ZTICWEFMACUXQV-SDNWHVSQSA-N 481.530 3.255 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1nc(-c2cccs2)c2ccccc2c1=O 12821013 MOLLVUPDSJRASR-UHFFFAOYSA-N 482.587 3.322 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc12 12846253 OTSYGWLSCSZBHQ-UHFFFAOYSA-N 469.586 3.305 0 40 JGAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502932 WYCDNUFQLMPHBI-QFIPXVFZSA-N 477.627 3.225 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6)=NO[C@@H]45)[C@H]3C2=O)cc1 13721804 GYWCBKGWZDIYAC-HVSHRVNHSA-N 450.878 3.440 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccn2)CC1 14200072 KLTHIKUNAOXIGZ-UHFFFAOYSA-N 497.020 3.444 0 40 JGAB CCOc1ccccc1-n1nnnc1SCC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 14235374 OUGVSBUYONBOKN-UHFFFAOYSA-N 480.594 3.096 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14240639 RPLRNRAHRBTGAP-QGZVFWFLSA-N 466.003 3.299 0 40 JGAB Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NCc1cccnc1)C2 15709123 GGPRIDGAEHCNKR-NZQKXSOJSA-N 451.611 3.467 0 40 JGAB biogenic,in-vitro COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16001492 DPWAJXDWGSQAJN-QYUDBREXSA-N 472.328 3.433 0 40 JGAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)CC2)c1C 16350083 SBENWXIGTYKXPT-UHFFFAOYSA-N 471.623 3.252 0 40 JGAB CCOc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 16741865 GSUCGCBNEJPXBB-XMMPIXPASA-N 478.545 3.473 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)c(C)c3)[C@@H](C)C2)cc1C 16780566 DFEHDADDPPJWSQ-IBGZPJMESA-N 496.651 3.185 0 40 JGAB COc1ccccc1C(=O)c1c(NC(=O)CN(C)CC(=O)NC(C)C)sc2c1CCCC2 17306808 XQJJXKWNHRHWQM-UHFFFAOYSA-N 457.596 3.261 0 40 JGAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(N2CCCC2=O)cc1)N1C(=O)c2ccccc2C1=O 17663152 QCGOONNGAJUWJQ-OAQYLSRUSA-N 477.517 3.006 0 40 JGAB Cc1[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc1Cc1ccccc1 18960717 ZQSXIMYKOVBDBU-UHFFFAOYSA-N 488.610 3.073 0 40 JGAB COc1cc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc(OC)c1OC 19889723 JBPSJRWRUCDKCG-UHFFFAOYSA-N 456.564 3.372 0 40 JGAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2 21897309 FFKKELFAWNIDGQ-UHFFFAOYSA-N 462.612 3.382 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3cccc4ccccc34)CC2)NC(=O)N[C@@H]1c1ccco1 22810831 SWDDYGMBKMLQGH-RUZDIDTESA-N 474.561 3.422 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCCNC(=O)c2ccco2)cc1 22901783 MTNLSLOBKBRWPG-HSZRJFAPSA-N 488.544 3.292 0 40 JGAB CCOC(=O)c1sc2nc(C(Cl)(Cl)Cl)n(CN3CCN(CC)CC3)c(=O)c2c1C 22925064 GPJZUYNYNSRURU-UHFFFAOYSA-N 481.833 3.365 0 40 JGAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccccc1Cc1ccccc1 23257595 MSVQUSCZCPJFKW-UHFFFAOYSA-N 473.602 3.103 0 40 JGAB COc1cccc([C@@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2nccn2C)c1 24017938 FNTKUPDIACBWEN-ORAYPTAESA-N 497.404 3.308 0 40 JGAB Cc1cc(I)ccc1NC(=O)COc1ccccc1C(=O)N1CCOCC1 24438629 UXECTOIZPKDHAK-UHFFFAOYSA-N 480.302 3.090 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)CC2)cc1C 25463057 ZNHRDWTVEDXWAU-UHFFFAOYSA-N 494.683 3.017 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)nc(C(C)C)nc21 32724111 MEEOKFKYFLCYAY-HNNXBMFYSA-N 487.601 3.302 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)[C@H](NC(=O)c1ccc(C)cc1)C(C)C 32745432 SROCWIHCOLPYQB-HSZRJFAPSA-N 454.523 3.070 0 40 JGAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 33292107 ZQLOFYHPYGXLIT-UHFFFAOYSA-N 496.568 3.076 0 40 JGAB COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1Cl 35430715 WPNDUPVZYMRZAP-UHFFFAOYSA-N 454.958 3.315 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCC3)n2)cc1 35682990 LQKNCCGUCRCCJN-SFHVURJKSA-N 468.579 3.447 0 40 JGAB O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 38486758 PTSIXWMHZCRBLJ-UHFFFAOYSA-N 471.374 3.293 0 40 JGAB Cc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)n2)cc1 38652473 XNNGHSYPGYGTBB-IAGOWNOFSA-N 467.283 3.301 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1 40040068 AROJHLKSKCPYEV-CQSZACIVSA-N 484.496 3.199 0 40 JGAB C[C@@H]1CCCCN1CCCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 40112661 XSVNMCMUTASMJT-DENIHFKCSA-N 499.681 3.493 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)cc1 44873750 SHGNTPJWEFBHDL-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57594577 HHNIHLWDKYLUKH-OAQYLSRUSA-N 482.585 3.033 0 40 JGAB CC1(C)NC(=O)N(CCCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1=O 58169946 RIXINACGJBPQOC-UHFFFAOYSA-N 463.582 3.058 0 40 JGAB CCC[C@@](C)(NC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)Nc1cccc(N2CCCC2)c1 58210067 JHEFRKBBJZOXLI-AREMUKBSSA-N 463.582 3.254 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 62274660 QBFYBFVENSAEPT-CLOONOSVSA-N 477.590 3.408 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985754 WEUFZZAOEQKMCK-JOCHJYFZSA-N 486.933 3.341 0 40 JGAB O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCn1ccc2ccc(Br)cc21 72401293 XCOITGYVXAWVCV-UHFFFAOYSA-N 451.324 3.444 0 40 JGAB O=C(Cn1cc(Br)cn1)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 85875527 KPGPFUXIEMQPRN-FXAWDEMLSA-N 474.403 3.279 0 40 JGAB biogenic C[C@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1 95903340 RAZZYFNQQDIKGG-NLFFAJNJSA-N 455.574 3.041 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)[C@H]1CCCN1C(=O)c1cccs1 96544340 IPSZNSJHXJCGHU-RGHBXIHOSA-N 461.590 3.267 0 40 JGAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)c3CO2)cc1 97151768 PGOBRZYHUMJXAK-HSZRJFAPSA-N 481.597 3.249 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 103092026 KRUWEOVGGXYBGY-MASOJFRBSA-N 472.847 3.260 0 40 JGAB Cc1cccc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1C 113962341 CPPRSMVWXFTCIM-UHFFFAOYSA-N 458.628 3.240 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222657958 KCORAYULTZYTSN-UHFFFAOYSA-N 491.013 3.430 0 40 JGAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 222851305 FAOIVVPWBFBOLP-AWEZNQCLSA-N 486.375 3.497 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222907787 XIWHMZYYWOLSMV-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223763880 RBDUOGKJPYAIEL-OAHLLOKOSA-N 486.421 3.167 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224086086 MTGGTDSCLZOAPY-OAQYLSRUSA-N 473.639 3.137 0 40 JGAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 224281095 ZQFHEYHDVASSMC-UHFFFAOYSA-N 450.988 3.498 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224771273 XRDUQQIQUDRMFO-SFHVURJKSA-N 480.030 3.212 0 40 JGAB CCOc1ccc(C(=O)N[C@@H](C)COC)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224839977 LLLZGPVMAGGYEJ-HNNXBMFYSA-N 454.976 3.324 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225483507 FEVGXWFBLIAVOJ-FQEVSTJZSA-N 489.638 3.102 0 40 JGAB CSc1nnc(NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)s1 225688474 DYIXLVDDWYFQDX-UHFFFAOYSA-N 450.567 3.457 0 40 JGAB COC(=O)C1CCN(CN2C(=O)[C@@]3(S[C@@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 226756826 GJHXIKGLHYTJQO-LMKMVOKYSA-N 483.565 3.336 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@H]23)cc1 253618415 AWSYITBJHBBDFI-IKDOQCOVSA-N 484.599 3.083 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1cccc(C)c1 256055302 BDMPBUJQHZTJBG-HMAPJEAMSA-N 499.552 3.095 0 40 JGAB O=C(CCc1ccccc1)N1C[C@@H]2CCCCN(C(=O)c3ccnc(N4CCOCC4)c3)[C@@H]2C1 257213688 CIQSMNLJBAEIMK-BJKOFHAPSA-N 462.594 3.004 0 40 JGAB O=C(C[C@H]1CN(C(=O)CCn2cnc3ccccc32)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257234095 GSBSTCPSDNWXPQ-CPJSRVTESA-N 494.567 3.111 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CCN2C)c1 257271258 MXOQFIWPCQCEOR-RUZDIDTESA-N 457.578 3.491 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260894159 DFDXQPVLRTVQGS-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)c1 408584237 NGXZSPKNJKKIMN-UHFFFAOYSA-N 453.948 3.250 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408590083 JACCPZMTUUFPBN-MRXNPFEDSA-N 452.960 3.074 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1F 408592709 NNMVDKYZXLGJIC-GIDUJCDVSA-N 479.258 3.153 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408598183 XQLGZAWHFGEOJS-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 408616982 BXDKAULFKXBMFF-UHFFFAOYSA-N 476.595 3.006 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)CC1 409383448 VGMINNRXOWGIDG-UHFFFAOYSA-N 474.579 3.285 0 40 JGAB Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 514574102 AFIVIXJHNKYZEL-GOSISDBHSA-N 495.605 3.239 0 40 JGAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 575421531 IVVISBPBHRGVKN-OAQYLSRUSA-N 476.620 3.452 0 40 JGAB O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CN2CCC(Cc3ccccc3)CC2)C1 643551231 WZZJXDFRSQGVAD-AZGAKELHSA-N 457.014 3.162 0 40 JGAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3n[nH]c4ccccc34)CCO2)C1=O 643556910 PBJQVIPRKQHUFX-SANMLTNESA-N 462.550 3.038 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NCc1nn(C)c2ccccc12 1622855280 IZICYCKUTIHWBL-UHFFFAOYSA-N 457.556 3.078 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)n1 943975 GZVBXFZTIWCKDQ-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1OC 1288476 BHPRCGDGYYQMGT-ZMUHTPIZSA-N 472.925 3.209 0 40 JGAB O=C(c1ccccc1Br)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)C1 1335000 BZKVWXSGNHNPPL-MRXNPFEDSA-N 493.365 3.345 0 40 JGAB CCc1c(C)sc2nc3c(C(=O)N4CCOCC4)cc(C(=O)c4ccccc4O)cn3c(=O)c12 3418684 YQXJKSVWWKFVFQ-UHFFFAOYSA-N 477.542 3.189 0 40 JGAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3459535 YITXYOUXCTYAAO-UHFFFAOYSA-N 494.013 3.160 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6075056 ZTFUHAUQHSSJQQ-KRWDZBQOSA-N 489.985 3.369 0 40 JGAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccccc1 8876183 CKTRRGHLZIBSOV-DCLXLUIPSA-N 451.592 3.492 0 40 JGAB biogenic COc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccc(Br)cc3)c[nH]c2c1 9348065 REBHOJYOIKUCKQ-UHFFFAOYSA-N 487.383 3.366 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2ccnc2)cc1 9411802 PWWADHQNBHAPMO-MJGOQNOKSA-N 456.543 3.290 0 40 JGAB COc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3OC)CC2)c1 9470819 NGMSPZKUGUVQJF-UHFFFAOYSA-N 487.622 3.231 0 40 JGAB COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 9492772 LQANUZRVVIOCLK-GJZGRUSLSA-N 481.954 3.282 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)OCc1ccccc1 9580960 OPMNGIGMUSLJPO-UHFFFAOYSA-N 459.568 3.447 0 40 JGAB CCCn1c(COC(=O)c2ccc(-n3cccn3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9913002 RCNDZJVVDPUSHH-UHFFFAOYSA-N 467.551 3.239 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2)cc1 10885124 WIGXEQWFWDPDSB-UHFFFAOYSA-N 469.607 3.295 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(NC(C)=O)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996922 RSQMBBHYKAFEFN-LJQANCHMSA-N 468.535 3.129 0 40 JGAB COc1cc(NC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)cc(OC)c1OC 12004254 HTTOWKVSUNMJEW-UHFFFAOYSA-N 482.942 3.321 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)c3ccc(F)c(Cl)c3)n2)cc1 12476382 CRFIANAWDGDGGM-UHFFFAOYSA-N 458.925 3.389 0 40 JGAB COc1ccc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1OC 12661150 NCTYGLPITBDCSR-XOEOCAAJSA-N 464.555 3.142 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN(C)CC(=O)Nc3ccc(C)cc3Br)CC2)c1 12770465 MWEFYJDESOVOGS-UHFFFAOYSA-N 487.442 3.281 0 40 JGAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)NCCSCc1ccc(Br)s1 12794941 KKKWYVVQMQACNX-UHFFFAOYSA-N 469.434 3.130 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N[C@@H]2CCSc3ccc(Cl)cc32)c1 12810198 FXKXEAGOHXIMGW-MRXNPFEDSA-N 455.941 3.429 0 40 JGAB COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 13000280 KHEYDZQGXJNVRN-UHFFFAOYSA-N 474.485 3.129 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3ncn(-c4ccccc4F)c3=S)CC2)c1 13063465 NXYKZXGKZZYZFP-UHFFFAOYSA-N 461.588 3.123 0 40 JGAB COc1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1OC 13141632 RMPZFCWPEIJILW-SFHVURJKSA-N 463.456 3.177 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)C[C@H](C)O1 13164467 OHSQHKPEMRJPEQ-SFTDATJTSA-N 477.671 3.403 0 40 JGAB C[C@@H](NC(=O)CNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2ccccc2c1 13235262 WQIFXZGVQHGDPP-WAIKUNEKSA-N 458.518 3.493 0 40 JGAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 13502976 QDEKJALCCCSPFJ-JOCHJYFZSA-N 487.553 3.134 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccc(Cl)cc1)N(CCCO)C(=O)[C@@H]1COc2ccccc2O1 13564423 RQOSSRWZTUGGCZ-XZOQPEGZSA-N 484.936 3.342 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC[C@H]4CCCO4)cc3)ccc12 13778817 KSXZGOHRIBKODH-HXUWFJFHSA-N 451.475 3.132 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1 13856996 NXTILTKONQHECS-PFEJRHLYSA-N 486.524 3.274 0 40 JGAB COc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 13987520 YVMQFWBKWBXYHV-UHFFFAOYSA-N 466.567 3.133 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)sc2c1CC[C@H](C)C2 14246200 SJMDWFCXIDRLNI-FZMZJTMJSA-N 485.566 3.288 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@H](C)C(=O)N3CCCCCC3)nc2c1 14251639 WSJZCOWKQXDIKS-AEFFLSMTSA-N 473.595 3.245 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(Cc2c(C)nc3c(C)cccn3c2=O)n1C 15859259 ZYWCHEFHIPNEOS-UHFFFAOYSA-N 478.578 3.078 0 40 JGAB CCCCOc1ccc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 16042157 BSMBVHDLRNADDY-RBUKOAKNSA-N 452.555 3.185 0 40 JGAB CC(C)(C)c1ccc(C(=O)NCCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 18046258 AWJYHKJXOABVCQ-HSZRJFAPSA-N 455.574 3.433 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19826573 XXKBMKYLKABUKP-OZXSUGGESA-N 499.619 3.222 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 19930891 UJGRMGWBMODABY-QFIPXVFZSA-N 468.575 3.218 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 20019378 XNFQSPCSXWCPOB-SFHVURJKSA-N 454.548 3.430 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150735 NAYVQKHVALSQQO-FAWUNYRSSA-N 478.545 3.318 0 40 JGAB NC(=O)c1c(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)sc2c1CCCC2 20494255 DHHCIYDWTYJBCS-UHFFFAOYSA-N 455.492 3.265 0 40 JGAB Cc1cc(OCC(=O)NCc2ccc(Cl)cc2)nc(N2CCN(c3ccccc3)CC2)n1 21360988 DHZLFSBNUHONCH-UHFFFAOYSA-N 451.958 3.460 0 40 JGAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4ccc(C)c(F)c4)n3c2c1 23126398 DWPIWAUYYPDGDU-AWEZNQCLSA-N 496.568 3.288 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N(CC(F)(F)F)c1ccccc1OC)C2=O 23718761 WVSVKAVUNZZBSR-UHFFFAOYSA-N 499.486 3.025 0 40 JGAB COc1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)ccc1OCc1ccccc1Cl 25194985 XUNBQDGYRVCZCU-UHFFFAOYSA-N 471.985 3.308 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 25387132 AWZDAYBZSDSDPW-SFHVURJKSA-N 477.633 3.414 0 40 JGAB COc1cc(/C=c2/sc3nc(-c4ccccc4C)nn3c2=O)cc(Br)c1OC(C)=O 26533860 XNROYDQCSUYVDU-LICLKQGHSA-N 486.347 3.371 0 40 JGAB O=C(Cc1ccccc1)N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 26841538 DWGISBCDQKLHPH-YRNRMSPPSA-N 454.785 3.323 0 40 JGAB biogenic O=C([C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Cl)c1Cl)N1CCOCC1 27474409 KADVNODRYRHKEU-GOSISDBHSA-N 482.389 3.223 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)Nc1ccc(F)cc1Cl 28721415 ZWFHADJKRYWXAM-QFIPXVFZSA-N 455.921 3.393 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NC2CC2)c1 32674728 OEVXUKAZVIRJKP-UHFFFAOYSA-N 474.970 3.070 0 40 JGAB Cc1ccc(-c2noc(COC(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)n2)cc1F 32898780 SGLOPSFFNRUGQJ-MRXNPFEDSA-N 465.437 3.316 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)n1 35362561 KGDUENLIIBDMKD-UHFFFAOYSA-N 477.590 3.029 0 40 JGAB COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1 35485302 LODQYOITCVKOKK-UIOOFZCWSA-N 482.584 3.235 0 40 JGAB biogenic O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1cc(-c2ccccc2)on1 35590502 SZCZOYRFRMDVNZ-UHFFFAOYSA-N 494.559 3.238 0 40 JGAB O=C1C[C@@H](c2cc(Br)ccc2OCC(=O)Nc2cccc(Cl)c2)N2N=CNC2=N1 38198413 WDHUUFXIXXYIAC-HNNXBMFYSA-N 476.718 3.296 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)[C@H]3CCCO3)CC2)cc1 40156960 LDPWAHBOTDTOKZ-DNQXCXABSA-N 488.581 3.466 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)C1 40388960 BFOWYDHSHJYHMI-JQWIXIFHSA-N 450.326 3.378 0 40 JGAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)NCc3ccc(OC)cc3)c2N)c(C)o1 49004466 PIPZXCRKNVUZKJ-UHFFFAOYSA-N 462.510 3.209 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1ccc2c(c1)CCC2 57504112 NPAXKYDMIFNANA-UHFFFAOYSA-N 452.474 3.340 0 40 JGAB N#C[C@H](C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nc(O)c2ccccc2n1 58120130 GBYKJOFIVOGYHQ-QGZVFWFLSA-N 455.451 3.203 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)CC1 62462704 DZDJVSVMIJAPCL-QGZVFWFLSA-N 488.610 3.126 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205074 KYEWWHHXUKVRLI-JOCHJYFZSA-N 461.006 3.461 0 40 JGAB CCn1cc(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67338004 AFGUKDTWERGDOS-UHFFFAOYSA-N 480.034 3.002 0 40 JGAB COc1ccccc1NC(=O)/C=c1/s/c(=C\c2ccccc2OCc2ccccc2)c(=O)n1C 96765627 QVMSQLYPIDTXCU-CURCUNLRSA-N 472.566 3.282 0 40 JGAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 107176056 LLZVJEPPGQBFQE-ODAXIHTASA-N 454.461 3.343 0 40 JGAB COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1 141799357 GFXOXGJCJRPPMC-UWJYYQICSA-N 456.539 3.379 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 222649663 SGCXQCSCYLHUMP-UHFFFAOYSA-N 485.606 3.090 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222649724 BXZFPKAHMOBEMU-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2C)cc1 222818367 IMFASKBJLOSXOX-UHFFFAOYSA-N 462.568 3.149 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 223023560 YVABFWDQTRDUFI-NRFANRHFSA-N 456.495 3.107 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1 223340601 UEFSJVVYFSPBOH-CYBMUJFWSA-N 460.474 3.366 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223518025 KBKWTAHWFOKUFU-LJQANCHMSA-N 459.612 3.129 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223529399 ZKMHLRFYQLDYHJ-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)ccc21 223966950 MCUWHNPPRLZSIO-UHFFFAOYSA-N 458.927 3.168 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1C(=O)N1CCOCC1 224035739 WPRKADIVBWFGJW-UHFFFAOYSA-N 452.532 3.220 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224379036 AXTXKZMDWNFCNI-HSZRJFAPSA-N 489.613 3.458 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)c1 224887934 PIBQBSCZMOKLMD-LBPRGKRZSA-N 462.446 3.396 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225516561 HTOXHLFNTHPYGI-KZKAQZJJSA-N 467.610 3.358 0 40 JGAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)O)n[nH]2)c1 408633299 MKZLODKEBDDNAO-IDUWFGFVSA-N 457.464 3.170 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(NC(C)=O)cc1 408636827 CXBCNMZVTCTKMN-UHFFFAOYSA-N 453.524 3.441 0 40 JGAB CSCC[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408680301 HMPHFUHVSYTGHG-SFGBJXQDSA-N 490.625 3.296 0 40 JGAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409220725 DYBNTEMCLQGHLX-CXUHLZMHSA-N 475.295 3.102 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OCC(N)=O 409358523 LLWBNCVXFGZUJG-JAIQZWGSSA-N 483.546 3.241 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCCC1)CC2=O)N1CCOCC1 514287498 GPARXVYAYHFCEX-PXPXVXOKSA-N 481.637 3.093 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4ccc5c(c4)CCC(=O)N5)CC3)cc2NC1=O 589714613 AKXSJTWUJDEAIE-AWEZNQCLSA-N 462.506 3.418 0 40 JGAB COC(=O)C[C@@H]1c2cc3ccc(OC)cc3nc2Oc2cc(C)n(CCc3cnc[nH]3)c(=O)c21 604404194 KWJLSCBRMHZDCD-GOSISDBHSA-N 460.490 3.480 0 40 JGAB biogenic O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCC[C@H]1c1cc[nH]n1 643558443 LNIKOZRDNUFFSJ-QHCPKHFHSA-N 479.625 3.077 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCC[C@@H](CO)C2)OCCCCCN1 643576189 SMAANJLNMJFBLB-HSZRJFAPSA-N 479.621 3.212 0 40 JGAB CC(C)[C@H](NC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2)C(=O)O 643577144 CCBRZKZPFTZHIW-VWLOTQADSA-N 481.593 3.207 0 40 JGAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)c1cccnc1 1775963914 JNYAMFMZTSJAMO-INIZCTEOSA-N 461.400 3.157 0 40 JGAB biogenic,in-vitro Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886272 RNDOOELKQZAQGU-GCJKJVERSA-N 498.609 3.111 0 40 JGAB Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)O)c4ccccc4)c(C)c3cc2c1C 2138386 MSXOSDJERSCOQW-XMMPIXPASA-N 476.485 3.065 0 40 JGAB biogenic COc1cc([C@@H]2CC(=O)c3cnc(NC(=O)COc4ccccc4)nc3C2)cc(OC)c1OC 2406702 PXQYTXKSPRCRGO-HNNXBMFYSA-N 463.490 3.433 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)NC[C@@H]2CCCO2)cc1 2461058 VYAUTHZTTGZUDK-HNNXBMFYSA-N 462.549 3.463 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)cc3Br)C2=O)cc1OC 2633506 CYMTZFLJKHDBAI-OAQYLSRUSA-N 476.327 3.180 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1 3383664 VAWXHORTUMINDU-UHFFFAOYSA-N 489.859 3.294 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1 8614908 BTKCGFMXCIJVRD-UHFFFAOYSA-N 465.495 3.015 0 40 JGAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)N1CCNC1=O 8861147 BPFDKIJTGXGTJN-UHFFFAOYSA-N 457.943 3.203 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)oc(C)c1C(C)=O 9112306 GQEBTBYXIMEGEH-UHFFFAOYSA-N 469.393 3.373 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1 9226248 WRHFWBNDKQNTFL-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 9428596 AHCFMHQXOHBPPB-FUMNGEBKSA-N 480.318 3.055 0 40 JGAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9428796 OWWYCLJUEJBQEB-UHFFFAOYSA-N 473.529 3.105 0 40 JGAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9468220 HMRGXPZKNRCSJP-UHFFFAOYSA-N 493.541 3.403 0 40 JGAB O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9493717 RAYHUIQDYCUYJQ-UHFFFAOYSA-N 461.559 3.018 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9509951 LUQMLAIKDDBNQH-UHFFFAOYSA-N 489.413 3.433 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)sc2c1CC[C@@H](C)C2 9562145 UXEFMJNPBYYEPI-CSTKLKAISA-N 461.584 3.489 0 40 JGAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nc(C)cs3)s2)c(OC)c1 9599893 GGMCPJLCQPRSSF-UHFFFAOYSA-N 451.555 3.303 0 40 JGAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCN(c2ccccc2Cl)CC1 9606987 DCVIOSDKPZUJOR-AWEZNQCLSA-N 454.021 3.223 0 40 JGAB CCN(C(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9613326 RIHVDPBVWRMYGF-SFHVURJKSA-N 465.955 3.111 0 40 JGAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c(C)n1C1CC1 9637623 XNVCGFSOATXELO-UHFFFAOYSA-N 472.430 3.411 0 40 JGAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc(OCC)c1OCC 9916053 CHKKERQATWSVRO-UHFFFAOYSA-N 498.548 3.308 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cc1 9963954 KMCRZMWZYOGULN-UHFFFAOYSA-N 483.377 3.373 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 10035067 WSVDBRWKJFTWII-CQSZACIVSA-N 472.394 3.481 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1C 10442735 SCMRNNBSYDNBMB-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(NC(=O)c3ccco3)c1)n2C 11361409 FDSQRVALUQILKS-UHFFFAOYSA-N 495.561 3.240 0 40 JGAB COc1cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc(OC)c1Br 11451881 VPFJIQFJCBZVKX-UHFFFAOYSA-N 489.413 3.111 0 40 JGAB COc1ccc(CCNC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1OC 12140496 QEDKYIZHYVARNI-UHFFFAOYSA-N 453.520 3.341 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 12371195 RBHHQTCJGQGQJP-GOSISDBHSA-N 457.792 3.102 0 40 JGAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C 12547903 HDMOKPFRAIQINW-UHFFFAOYSA-N 459.018 3.076 0 40 JGAB CNC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1Cl 12771905 ITBYNDDBIHVDSS-UHFFFAOYSA-N 477.908 3.412 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 12863425 MIVVFUIUALTCNY-QGZVFWFLSA-N 450.514 3.475 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 12983080 GLSMQSVLMTXXOZ-UHFFFAOYSA-N 467.372 3.347 0 40 JGAB O=C(CCc1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 13083496 APHGIJCLSMQRRZ-IBGZPJMESA-N 460.513 3.453 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 13113214 ACKHNWZYYDBRDT-PZJWPPBQSA-N 484.549 3.014 0 40 JGAB Cc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1 13501994 ZALGOPVBHRAOEB-UHFFFAOYSA-N 480.546 3.249 0 40 JGAB CC1CCN(CCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1 13675981 MAJULRHCCQBKDT-UHFFFAOYSA-N 473.639 3.270 0 40 JGAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)C2CC2)CC1)c1ccccc1Cl 14083461 FGTYMFVLDGCXEB-HSZRJFAPSA-N 478.980 3.243 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1C 14358465 BEEPBTLTWKWOOS-LONLNUGOSA-N 452.617 3.071 0 40 JGAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc2c(c1)OCO2 15772029 NFNASBAYWSOYTQ-UHFFFAOYSA-N 490.497 3.366 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16021330 CDNVVDHSNSMDGL-APSVEGKFSA-N 494.526 3.470 0 40 JGAB CCCCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 16047008 MNEFXJAWAGKRIS-UHFFFAOYSA-N 496.618 3.097 0 40 JGAB Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 19940818 VHOGTHZVCVWKSG-ZEQKJWHPSA-N 499.619 3.222 0 40 JGAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1)S(C)(=O)=O 20030515 LOEKFDBXICEVHU-AWEZNQCLSA-N 455.374 3.491 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 20043574 RXKFPEYKMBGLJS-UHFFFAOYSA-N 472.998 3.384 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H](C)OC(=O)c2n[nH]c3ccccc23)c1 21347505 IIIVFTMYKAGORJ-CYBMUJFWSA-N 478.958 3.431 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCc2c(C)nc3c(c(C)nn3C)c2C)N2CCOCC2)cc1OC 22703569 XGZHBKOSDFZFAC-JOCHJYFZSA-N 495.624 3.033 0 40 JGAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NCc1nnc2ccccn12 22832750 DDLPWKURIBPUTG-UHFFFAOYSA-N 468.589 3.305 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O 23955751 BBDVFUOXCMHTFU-HSZRJFAPSA-N 467.551 3.394 0 40 JGAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc2N1 32878685 VZSQYSQGXMFUPT-FDDCHVKYSA-N 486.450 3.076 0 40 JGAB O=C(OCc1nc(COc2ccc(F)cc2)no1)c1cccc(S(=O)(=O)N2CCCCC2)c1 32895109 ADLRFJZZLGRLFA-UHFFFAOYSA-N 475.498 3.319 0 40 JGAB Cc1ccc(-c2noc(COC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)cc1F 32895406 UEPBGCICSJMRGI-IYBDPMFKSA-N 489.525 3.339 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 33153898 YQHMWZXPTYQWHO-POEBIKTISA-N 495.601 3.245 0 40 JGAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)NCc2cccs2)CC1 33170227 YVXNWHKCFUSHMS-UHFFFAOYSA-N 455.609 3.282 0 40 JGAB COc1cccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(Cl)cc4)c3N)c(C)o2)c1OC 33291609 NNJDTTQBHCDYLW-UHFFFAOYSA-N 482.928 3.473 0 40 JGAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccccc3)nnc12 33292070 GHROSGVGEIYODA-KRWDZBQOSA-N 492.605 3.104 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1 35308084 GAFHYGOSNGDDSJ-UHFFFAOYSA-N 498.649 3.215 0 40 JGAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21 35377223 QXJCLJRQEOEYMA-FVJVTNMWSA-N 480.362 3.497 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(c3nnc(SCC(=O)Nc4ccccc4)s3)CC2)c1 35597093 VDBAUQXQBMLUJU-UHFFFAOYSA-N 499.618 3.249 0 40 JGAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)N(C)[C@@H](C)c3cccc(NC(=O)c4ccccc4)c3)cnc21 40051039 YXCRGDJFCMXOKM-INIZCTEOSA-N 471.517 3.190 0 40 JGAB COc1cc(C(=O)NCc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)cc(OC)c1OC 41077175 PGYATRAACDKZJY-UHFFFAOYSA-N 486.937 3.427 0 40 JGAB CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 44265424 DBRXOUCRJQVYJQ-OOQJNKATSA-N 470.606 3.353 0 40 JGAB biogenic,in-vitro O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 96115239 PXQDBPZHRNOOPB-HNNXBMFYSA-N 450.476 3.008 0 40 JGAB biogenic CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 101166259 KEWVOKLWERUXPV-ROUUACIJSA-N 461.400 3.036 0 40 JGAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@H]43)n2)cc1OC 101261191 VUUJNOSMWGMYLH-UXHICEINSA-N 480.456 3.085 0 40 JGAB COCCCn1c(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)O)ccc2c1=O 105935922 STQCCTADFJHOTH-IUVQAAGXSA-N 473.595 3.164 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCCC3)C2)cc1 195604929 FLLLSBJBIYMETA-QHCPKHFHSA-N 455.624 3.308 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222612752 VQOLFIMQKRKNGS-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222819075 NNCQLNCXIOQWNX-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223958524 VZOXAXQKBQDEAU-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)cc1 224547462 JKWQEXQIZYMLTM-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225034927 IOSOZGUZCDTHOQ-ZWKOTPCHSA-N 495.592 3.371 0 40 JGAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225492994 XHLVQBPHSBYKSC-UHFFFAOYSA-N 478.933 3.246 0 40 JGAB COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)N1CCCCC1 226045332 CDBIFTMARRYORN-UHFFFAOYSA-N 482.562 3.181 0 40 JGAB O=C([C@@H]1COCCN1C1CCOCC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257314340 UWNPEUFEQNWNIG-VXKWHMMOSA-N 456.974 3.340 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cccc(OC)c21 408609304 QYDPPMQKWHZKTM-UHFFFAOYSA-N 493.347 3.432 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408630019 MIZSRKDZTWBMRO-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408657224 OKNOFIWHWBXEQS-LJQANCHMSA-N 465.550 3.276 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409058734 KUFSPQPBHVSXDC-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 409389222 GSKHZDQNAAQSTA-UHFFFAOYSA-N 468.531 3.278 0 40 JGAB Cc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1NC(=O)CN1CCCCC1 521500735 NVXQWUGCNYGPGN-JTAQYXEDSA-N 473.643 3.084 0 40 JGAB Cc1cnn(CCOc2cccc(CN3CCOC[C@](O)(COc4cccc(F)c4)C3)c2)c1 585280444 NPZDUADCOKRBFE-VWLOTQADSA-N 455.530 3.052 0 40 JGAB O=C(COc1ccccc1Cl)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554645 HBPLBXJOXMTRSW-VWLOTQADSA-N 472.969 3.238 0 40 JGAB Cc1cc(C)n(CCNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)n1 643570590 FSFXIBKZEXCUQL-UHFFFAOYSA-N 483.657 3.457 0 40 JGAB CN1CCC(NC(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1 643575942 RJIQYPJKWNXJTP-UHFFFAOYSA-N 478.637 3.192 0 40 JGAB COc1ccc([C@H](CC(=O)N[C@@H](Cc2ccccc2)c2nc[nH]n2)c2oc(C)cc(=O)c2O)cc1 1547138800 RZIBGEDKZLEULE-SFTDATJTSA-N 474.517 3.403 0 40 JGAB biogenic CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)coc2c1 1082869 CHWGKGZURDVKPV-UHFFFAOYSA-N 454.387 3.161 0 40 JGAB biogenic CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 1266384 XVDRFVUXDFXFHB-UHFFFAOYSA-N 460.625 3.018 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)CC2)c1C 1351103 QICQBWOUEWRDDP-HXUWFJFHSA-N 491.679 3.377 0 40 JGAB Cc1c(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2116884 RVIRQPJKWQYQAZ-IBGZPJMESA-N 455.894 3.434 0 40 JGAB biogenic Cc1ccc(-c2cc(-c3nnc(SCC(=O)N4CCOCC4)n3N)c3ccccc3n2)cc1 2653276 CRAYTYHDEMKAJR-UHFFFAOYSA-N 460.563 3.133 0 40 JGAB CCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ccc12 2712221 ALWYAIZEJLDNEO-UHFFFAOYSA-N 459.296 3.345 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)c3cccc(C)c3)cc2)cc1 3346949 LKEPUQLQPMISAX-UHFFFAOYSA-N 453.520 3.173 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 3479518 IHZFAMPBBFDMIF-UHFFFAOYSA-N 454.504 3.179 0 40 JGAB CCCCCCn1nc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O 3563204 NCHKLDVQJWSCEQ-UHFFFAOYSA-N 465.506 3.179 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 5706814 PGOQBJBMASKTEL-PKTZIBPZSA-N 462.502 3.042 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 8611342 WZIGFZINDMBRKB-UHFFFAOYSA-N 453.630 3.455 0 40 JGAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCCC1 8685480 PUIICKIWVDHNTB-UHFFFAOYSA-N 495.504 3.081 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c2c[nH]c3ccccc23)cc1 9048481 MTAMHESLSVSESV-DCFHFQCYSA-N 486.528 3.485 0 40 JGAB CCN1c2nc3ccccn3c(=O)c2C[C@]2(C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)[C@@H]1C 9129080 JPBXXTVOAJVXEF-BSEYFRJRSA-N 479.924 3.224 0 40 JGAB COc1cc(-c2nnc3s/c(=C/c4cccc(Br)c4)c(=O)n23)cc(OC)c1OC 9189098 ABSJUSAZIIGQEG-LZYBPNLTSA-N 474.336 3.154 0 40 JGAB O=S(=O)(c1ccccc1)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(O)CC2)s1 9203306 MCADOQODTHJSCQ-UHFFFAOYSA-N 499.035 3.423 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(O)cc1 9367744 UOBCRJHSYCKQQA-YWFITGJYSA-N 454.935 3.157 0 40 JGAB O=C(NCCCn1ccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 9410898 YWYSDEFRXHIOIR-KBXCAEBGSA-N 462.432 3.289 0 40 JGAB C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)N(C)Cc1ccccc1 9498624 AEPPLIZAPOQSTH-CQSZACIVSA-N 476.400 3.473 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9549498 SMHUTJAZMOJLDR-OAQYLSRUSA-N 459.502 3.228 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1 9664018 JQXDMWAYXIIBER-QGZVFWFLSA-N 499.614 3.329 0 40 JGAB CCCn1c(CSc2nnc(NC3CC3)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9712619 SPCCWCFCYPBLLJ-UHFFFAOYSA-N 494.668 3.185 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCCCC1 9831908 AMUIOKLSYJOFQE-UHFFFAOYSA-N 463.629 3.218 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(C)c1 9888567 GCXAPXBQFIZUDZ-UHFFFAOYSA-N 456.608 3.388 0 40 JGAB COc1ccc(CNC(=O)CCC(=O)N2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)cc1 9971016 HZVWZCIHDMZEOQ-UHFFFAOYSA-N 486.012 3.343 0 40 JGAB Cc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973196 BSKBUUDPEHFKFH-HOTGVXAUSA-N 458.584 3.192 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(SC)c3)C2)c1 10059481 IIAIYZIULOHRBT-HNNXBMFYSA-N 450.582 3.465 0 40 JGAB Cc1ccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)cc1 12974211 LMCZIPPSRKBEBP-PDGQHHTCSA-N 457.939 3.231 0 40 JGAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13417220 BPLKUGPVOBICJJ-OAHLLOKOSA-N 464.334 3.422 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(C)cc1C 13502811 DBRWLWSBEKRVBO-QFIPXVFZSA-N 483.590 3.303 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1 13579042 YGMZQVQXOPCHTC-UXHICEINSA-N 452.463 3.096 0 40 JGAB COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)N1CCN(c3cccc(Cl)c3)CC1)n2C 13690593 UFKQVTLXNAKKDM-INIZCTEOSA-N 454.958 3.307 0 40 JGAB CC(C)CC(=O)Nc1ccc2c(c1)nc(CCCNC(=O)[C@@H]1COc3ccccc3O1)n2C 13725081 NIWLPFGQWFORAD-QFIPXVFZSA-N 450.539 3.447 0 40 JGAB COc1cc(C=O)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 14737748 MBFCHGIMLWZDIS-UHFFFAOYSA-N 454.504 3.350 0 40 JGAB COc1ccnc(N2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)n1 15114284 DPWISUGQCABPSJ-UHFFFAOYSA-N 482.187 3.065 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccc(CN(C)C)cc2)cc1 15140347 WSHQKXJSVGFKSU-UHFFFAOYSA-N 453.564 3.488 0 40 JGAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)Nc1ccccc1I 15418663 KLYIBAUGLUOJKJ-ACCUITESSA-N 456.305 3.210 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(Cc2c(C)nc3c(C)cccn3c2=O)n1C 15859258 RBLFMWLDCOWJNF-UHFFFAOYSA-N 462.579 3.324 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 17652616 BOGRQYDRCINRDA-GOSISDBHSA-N 489.594 3.222 0 40 JGAB CC1(C)[C@@H](C(=O)N[C@@H](N[C@@H]2CCS(=O)(=O)C2)C(Cl)(Cl)Cl)[C@@H]1C=C(Cl)Cl 19800198 PQQBTPDXIOBJKA-UJYYTQATSA-N 472.649 3.167 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCN(Cc2ccccc2)CC1 19860871 WTGZDZONSGXLSV-QFIPXVFZSA-N 476.042 3.226 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 20768679 BCLLMKLZKZKYQS-UHFFFAOYSA-N 458.989 3.002 0 40 JGAB Cc1cc(O)c([C@H](c2cccnc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698330 URHDYMZHWOLVCJ-VWLOTQADSA-N 457.534 3.205 0 40 JGAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 22798610 LJOJSKFOKQRROZ-VWLOTQADSA-N 450.583 3.005 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccccc2OC)cc1 26688605 KXGTYCBHPFXJAV-NRFANRHFSA-N 475.501 3.465 0 40 JGAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)ccc21 28197129 PHYATDMHDQDUFT-UHFFFAOYSA-N 452.536 3.416 0 40 JGAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 31473987 BUTUTHHJTAXMFU-XMMPIXPASA-N 466.925 3.404 0 40 JGAB Cc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 32747277 SLHJQXKPCKBYNM-KRWDZBQOSA-N 466.607 3.362 0 40 JGAB COCCN1C(=O)N[C@H](c2ccc(-n3cncn3)c(F)c2)C(C(=O)Nc2ccc(F)c(F)c2)=C1C 32903125 WOBOBTQKADTXOZ-OAQYLSRUSA-N 486.454 3.310 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)c1cc(C)n(Cc2ccco2)c1C 33407181 VYODANJHQAONDD-BJLCGXAESA-N 496.610 3.086 0 40 JGAB CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1ccc([C@H]2C(C(=O)OCC)=C(C)N(C)C(=O)N2C)cc1 35326627 NOJOHPUFJSMZJX-VXKWHMMOSA-N 498.580 3.437 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)C2)cc1C 35385177 YTPMOALQYDOAGS-LEWJYISDSA-N 481.622 3.153 0 40 JGAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)N1CCN(c2ccccc2F)CC1 35425188 GHSGNNNCURTVIL-UHFFFAOYSA-N 498.518 3.324 0 40 JGAB CCOc1cc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)ccc1O 39432641 HXFPGXDRVQJCKO-NRFANRHFSA-N 451.483 3.327 0 40 JGAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945237 PNBIHIMYHCCEFY-QHCPKHFHSA-N 450.583 3.266 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478462 VLPHZXUAXSEGFT-XMMPIXPASA-N 466.557 3.381 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C[C@H]3CCCO3)cc2c1 57607111 PRKBSHWKPLYJHZ-XMMPIXPASA-N 488.592 3.315 0 40 JGAB CCNC(=O)CN1CCCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)CC1 59849818 RVHUKXUJJUGDKR-UHFFFAOYSA-N 450.514 3.432 0 40 JGAB COc1ccc(C)cc1N1C[C@H](C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)CC1=O 97985860 YAHCFARXRIIRLP-KOMLCTQHSA-N 479.558 3.209 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 222838182 FFEPEQMJRRRQJP-HSZRJFAPSA-N 462.546 3.469 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222955461 MTJDYHCGSWEMPK-INIZCTEOSA-N 483.993 3.107 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223090848 ZFIPDMIPXIIDEN-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223158620 DUFUPMZXHSLXEL-XZOQPEGZSA-N 478.574 3.345 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)ccc2Cl)CC1 223650790 MPOLFQNAUOHHLF-UHFFFAOYSA-N 494.057 3.382 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223705140 IUKWLDVFKOTXBM-QGZVFWFLSA-N 480.030 3.222 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3ccccc3C(C)(C)C)ccc2Cl)CC1 223721896 BUOKQSPWKAONES-UHFFFAOYSA-N 494.057 3.382 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3Cl)CC2)cc1 224350950 WWKGHNOTUXNRPF-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)ccc21 225051089 RLYOFCJVUGLJMT-UHFFFAOYSA-N 480.011 3.434 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 225930918 BLTZJKFWCXZDRA-ROUUACIJSA-N 470.643 3.291 0 40 JGAB O=C(O)[C@@H]1CCN(C(=O)COc2ccc(CN3CCOCC3)cc2)[C@@H]1c1ccccc1Cl 257227151 FNXRIOFOULRUEM-NFBKMPQASA-N 458.942 3.225 0 40 JGAB COc1ccccc1OC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801570 DBFGOFYGXROGJA-IRXDYDNUSA-N 466.987 3.333 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260855939 GNRLOCGGWNPBQH-OAQYLSRUSA-N 480.030 3.222 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)c(Cl)c1 408627279 ZACONMIZIPTZTC-UHFFFAOYSA-N 454.932 3.223 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)c(OC)c1 408650964 AJKAPIXHOOOOJU-ZDUSSCGKSA-N 477.311 3.001 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)cc1 408671600 ZGQNBGUCYDDZPM-UTZTXDCNSA-N 487.512 3.142 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)N5CCOCC5)c4)c3)C(=O)[C@@H]2C1 408683718 NNYXCSAVNLGXJT-DHIUTWEWSA-N 473.529 3.257 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2 408703064 MKTJFULTBMTYFE-UHFFFAOYSA-N 455.330 3.015 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(OC)cc2)cc1 409060017 UNQMJAOTBJYHKV-VNGKGULCSA-O 464.929 3.373 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2CC)cc1 409166980 HGPFVLOVSIYUTO-GOSISDBHSA-N 481.622 3.353 0 40 JGAB COc1ccccc1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 409389391 QEAUTOOGEUVUDR-UHFFFAOYSA-N 476.595 3.352 0 40 JGAB CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 575423795 QHFVQCHSJMLQMF-JQWIXIFHSA-N 489.251 3.188 0 40 JGAB Cc1cccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)c1 585274066 VLVIPOOAZXYLRV-AREMUKBSSA-N 451.567 3.303 0 40 JGAB COCc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cc1 1565556128 NTSRHJXPDUIGNF-NAKRPHOHSA-N 471.557 3.265 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1 883750 BPYGZANGQJXJBZ-UHFFFAOYSA-N 477.443 3.338 0 40 JGAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)ccc21 1008642 GDFPJQVBBYTLCI-LICLKQGHSA-N 456.911 3.205 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c(C)c2cc1OC 2160577 ZCEIFXHLZNBBOE-SFHVURJKSA-N 471.531 3.164 0 40 JGAB biogenic CSCC[C@@H](C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 3260927 RKZZHXRALSRXHP-HNNXBMFYSA-N 482.345 3.288 0 40 JGAB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 3371227 DJKXJVADAXJCNK-UHFFFAOYSA-N 465.575 3.136 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H]3COc4ccccc4O3)cc2)cc1 3419997 OGDLGBNTCQWBEC-NRFANRHFSA-N 482.558 3.155 0 40 JGAB CN(C)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 3764732 DXUMGZOOBVAEQY-UHFFFAOYSA-N 488.519 3.089 0 40 JGAB O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1 5706736 MSBIPIZMVNYBTJ-PKTZIBPZSA-N 462.502 3.042 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N[C@]1(O)C(F)(F)F 6148006 PVCKRXDGCPPNLP-MBOZVWFJSA-N 454.470 3.215 0 40 JGAB COCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6238939 AIYAIVPGHIQNIG-UHFFFAOYSA-N 457.527 3.309 0 40 JGAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 8879062 OGQCTAMMMCLXTA-DLTDEQPZSA-N 471.557 3.378 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 8971970 HUTCHERRHNGPKY-WZONZLPQSA-N 471.506 3.441 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(-n2cncn2)cc1 9156124 VUMOIIPYQVHJLV-UHFFFAOYSA-N 491.529 3.482 0 40 JGAB CCOC(=O)c1c(NC(=O)CS[C@@H]2NC(=O)CC(=O)N2CC(C)C)sc2c1CC[C@@H](C)C2 9218835 UPTNOOYQZKVSMQ-MCMMXHMISA-N 481.640 3.009 0 40 JGAB CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1 9264002 DAWCMVJLSYTVNR-UHFFFAOYSA-N 452.515 3.457 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 9376952 VUAQRVWLDLZCCI-HFZDXXHNSA-N 463.534 3.151 0 40 JGAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1 9613109 MMWMPMMBTRHFHX-UHFFFAOYSA-N 490.647 3.173 0 40 JGAB O=C(NCCSc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9645226 HSNSYMOSMMTNRG-UHFFFAOYSA-N 457.980 3.287 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 9738644 BVQLEUQEWRLORL-QGZVFWFLSA-N 497.573 3.384 0 40 JGAB CSCC[C@H](C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)N1C(=O)c2ccccc2C1=O 9864610 QLEGXZTWCCWDPV-DSEDUUINSA-N 460.596 3.277 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1c(Cl)cccc12 9872318 USFCUMOOFSFZLC-QFIPXVFZSA-N 472.954 3.229 0 40 JGAB Cc1cc(C)n(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)n1 9875083 CSFPOSOXZFOMHV-UHFFFAOYSA-N 473.643 3.095 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc(Cl)c1OC 9960869 OBHYCIBOAANZMY-CYBMUJFWSA-N 484.958 3.228 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)C1 10059500 QJNSAXUDPYHXEW-OAHLLOKOSA-N 465.959 3.346 0 40 JGAB CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n(C)c3nc12 10271955 HHHXPOYSFOMVLT-UHFFFAOYSA-N 464.353 3.240 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 10296163 XGHHZOOGAPRKSK-UHFFFAOYSA-N 468.531 3.457 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1 10541886 PKSWPVZJRJEXAT-UHFFFAOYSA-N 495.395 3.056 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 10900675 XDMPMIXBKICKGP-UHFFFAOYSA-N 476.554 3.173 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)NC(=O)Nc2ccc(C)c(C)c2)c1 11266942 SOZXUAHRGIUPGY-UHFFFAOYSA-N 462.572 3.103 0 40 JGAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12553936 JXAVGLOZXJWYBP-UHFFFAOYSA-N 480.974 3.474 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1 12770789 IGBSIGHVKDRQPI-QFIPXVFZSA-N 458.580 3.468 0 40 JGAB O=C(Nc1cccc(N2CCCC2=O)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 12789782 XBFJCXAESFSHQO-JOCHJYFZSA-N 481.549 3.481 0 40 JGAB CC(C)CN1CCO[C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)C1 12892071 NFBUKOHVEQOWPM-NRFANRHFSA-N 480.030 3.252 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1OCC 12901459 PTLOORPLQGBGLB-UHFFFAOYSA-N 466.538 3.140 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2ccccc2)CC1 13117573 FECDBZBBNWYDDW-UHFFFAOYSA-N 483.634 3.169 0 40 JGAB CC(C)[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502753 FCKGAYPWZMUOBR-JOCHJYFZSA-N 477.652 3.139 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572458 RCBLYDWAZKXSQE-UAGQMJEPSA-N 470.620 3.271 0 40 JGAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccccc1 13731305 KBHTWOOXIMCZIA-NRFANRHFSA-N 493.626 3.103 0 40 JGAB Cc1nn2c(nc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c3ccccc32)c1Cl 14240585 NAMYVPYEPIIASY-UHFFFAOYSA-N 459.934 3.494 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 16678224 UGJQXNBNNPLRBU-UHFFFAOYSA-N 466.003 3.064 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1cccs1 16740752 AOMMEGCENGTASC-FYXHJSOBSA-N 476.526 3.461 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 20150586 CVSIBQILJRLHST-XUJKJYMVSA-N 456.539 3.249 0 40 JGAB CCN1CCN(C(=O)COc2ccc3c(=O)c(Oc4ccc(OC)cc4)c(C)oc3c2)CC1 20647188 LSJSBGPCDLTUSB-UHFFFAOYSA-N 452.507 3.445 0 40 JGAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 21884404 PPQSUPABSYJCLO-SFHVURJKSA-N 475.574 3.243 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 22242386 LSCHPVHTZGNKOB-QFIPXVFZSA-N 497.596 3.093 0 40 JGAB 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40 JGAB Cc1cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br 115936100 NUWPCFVXJMANOO-AWEZNQCLSA-N 483.384 3.172 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222391742 SXDLFRWSBBLKGE-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc2ccccc12 222770508 QDIWDCOQKKTOAH-UHFFFAOYSA-N 454.548 3.441 0 40 JGAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 222828657 JPOHIWWXEXAYCT-CQSZACIVSA-N 494.520 3.227 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222873518 MAUUXXCNFWGUHN-IBGZPJMESA-N 489.613 3.096 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 222945996 CEVSJBYAXNFGFM-UHFFFAOYSA-N 461.584 3.266 0 40 JGAB COc1ccc(S(=O)(=O)NCCCc2cccc3ccccc23)cc1N1C(=O)CCC1=O 223113736 MDXJXZMDNHXQKS-UHFFFAOYSA-N 452.532 3.413 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)s1 223154468 DQWIFMBFSGIQAU-UHFFFAOYSA-N 465.601 3.386 0 40 JGAB 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CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(Cl)c1 408594937 RHJZPLXPZZYJEC-RMKNXTFCSA-N 492.041 3.263 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 408628610 ZKGMAYPVEAMXSW-UHFFFAOYSA-N 467.975 3.282 0 40 JGAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409228728 DHGZDMMZNHOMNC-GIJQJNRQSA-N 474.466 3.061 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1OC 409262960 GJSREWRTURCFPH-UHFFFAOYSA-N 498.557 3.253 0 40 JGAB Cc1cccc(C(=O)N2CCCN(C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)CC2)c1 515264885 LJCBGCZXZQVOAT-UHFFFAOYSA-N 484.560 3.233 0 40 JGAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)C4CCOCC4)CC[C@H]2CC(=O)N3)cn1 1534646975 ZETGMJYKXBFGBW-PMACEKPBSA-N 452.555 3.090 0 40 JGAB C[C@H]1CCCN(C(=O)CSc2nc(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)C1 931449 YLOBUAAEIJVTRP-INIZCTEOSA-N 477.656 3.433 0 40 JGAB COc1ncc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)c(OC)n1 1063406 CFGKQALGGWPGAV-ZJUUUORDSA-N 450.706 3.443 0 40 JGAB Nc1nnnn1CC(=O)N(c1cccc(Cl)c1)C1(C(=O)Nc2ccccc2)CCCCC1 1070383 ADJKRUMYRBRCAP-UHFFFAOYSA-N 453.934 3.284 0 40 JGAB CCOc1cc(C2C(C(=O)OC)=CN(C3CC3)C=C2C(=O)OC)cc(Br)c1O 1077109 LGXJYZAPCHUJDK-UHFFFAOYSA-N 452.301 3.229 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)o2)c1 3249506 UZAHFRPRCOJMLH-UHFFFAOYSA-N 486.619 3.444 0 40 JGAB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 6461685 MPKKRTCDOJIGTF-HSZRJFAPSA-N 462.506 3.365 0 40 JGAB COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)C[C@H]2CCCO2)cc(OC)c1OC 8673144 MATDRGPHMGAOEM-LJQANCHMSA-N 452.507 3.375 0 40 JGAB CCCNC(=O)[C@H](C)NC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8753745 BKNKVEVNFRFETM-UONOGXRCSA-N 458.609 3.304 0 40 JGAB Cc1nn([C@H](C)C(=O)N2CCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 8936136 UNWCEOVMJWDEMM-GOSISDBHSA-N 450.564 3.402 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccccc3)n2C)c1 9128794 WRTAIGYRWIFEPL-UHFFFAOYSA-N 465.988 3.117 0 40 JGAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)Cc4ccccc4)s3)CC2=O)cc1 9224785 KYUJZFNLYLZMEN-SFHVURJKSA-N 484.603 3.175 0 40 JGAB CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)cc1OC 9252633 ZRGJQEUTRXRGBY-PKTZIBPZSA-N 494.548 3.036 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)nc3C)cc2)nc(C)n1 9352303 XGWGDLKGXFVGSR-UHFFFAOYSA-N 463.523 3.036 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9438525 LUZLKIWXFVCPHV-LAUBAEHRSA-N 456.564 3.290 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)CC1 9669005 NVMURAWOBSNFOO-INIZCTEOSA-N 453.967 3.291 0 40 JGAB COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N(C)C 9712056 GIMNKLHZGWDAAU-INIZCTEOSA-N 479.986 3.090 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1 9729317 WBFQEJLFORMINE-UHFFFAOYSA-N 457.581 3.248 0 40 JGAB CC(=O)c1ccc(N2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)c(F)c1 9731618 WNMBANKCOKMLBU-UHFFFAOYSA-N 466.904 3.431 0 40 JGAB Cc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748211 USLWEVMZIWMXGC-LJQANCHMSA-N 461.559 3.131 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC 9761717 MYJICULBYKFAFO-UHFFFAOYSA-N 478.910 3.147 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nnc2-c2ccncc2)cc1C 9847387 CPZBKBLANIDYPU-UHFFFAOYSA-N 486.605 3.177 0 40 JGAB O=C(c1c(F)cccc1Cl)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849272 WQSNLTQPYMTRDP-UHFFFAOYSA-N 455.856 3.105 0 40 JGAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)nnc1-c1cccnc1 9874165 JNYMLEVBVRDKFJ-UHFFFAOYSA-N 486.623 3.173 0 40 JGAB CCN(C(=O)CSc1cc(C)c2cccc(C)c2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9960968 SIQRWLVMHCWUTR-UHFFFAOYSA-N 489.601 3.477 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 10543186 OISUGILWFCLHPB-UHFFFAOYSA-N 460.596 3.487 0 40 JGAB COc1ccc([C@@H](NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c2nccn2C)cc1 10960005 OLKUCBCHTPSUJJ-QGZVFWFLSA-N 454.836 3.168 0 40 JGAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1I 11259933 SWDINXTUFBIAAE-UHFFFAOYSA-N 453.211 3.194 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)cc1 11670667 WAHFVXWKBQLPRH-GOSISDBHSA-N 481.368 3.023 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)CCNS(=O)(=O)c3cccc(Cl)c3)CC2)c(OC)c1 11918971 HBVNNLUVIDXSKA-UHFFFAOYSA-N 494.997 3.350 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n2)cc1 12111335 KEFWWGFLDWOJEL-SFHVURJKSA-N 466.563 3.356 0 40 JGAB COc1ccc(CNC(=O)[C@@H](c2cccs2)N(CCCO)C(=O)[C@@H]2COc3ccccc3O2)cc1 12472243 GWZAMUQAXJVWMT-LADGPHEKSA-N 496.585 3.165 0 40 JGAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1 12792859 QWALBNMWPMGCPL-UHFFFAOYSA-N 457.018 3.480 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4cc(C)ccc4nc3C)CC2)c1 12999643 PIQOHRKDABVYAP-UHFFFAOYSA-N 469.563 3.016 0 40 JGAB COc1cc(Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)cc(OC)c1 13037141 JLUOKOUAPDTKAP-UHFFFAOYSA-N 464.547 3.422 0 40 JGAB CN(Cc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 13109707 QPGMVWUOIFOJBA-UHFFFAOYSA-N 456.495 3.305 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13116975 BYLVAVSTROJPLG-JOCHJYFZSA-N 485.606 3.408 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c(C)noc2C(C)C)NC(=O)N[C@@H]1c1ccc(OC)cc1 13165078 DOHAHVLUOVDUBI-LJQANCHMSA-N 457.483 3.143 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13506222 OAUQJHOUFGDJRH-QFIPXVFZSA-N 457.596 3.061 0 40 JGAB COc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCOCC5)ccc(c34)C2=O)cc1OC 13765700 ZPMURZZTHGUBLR-UHFFFAOYSA-N 474.513 3.168 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c1 15470983 CPXVYZKPZAHPAW-UHFFFAOYSA-N 483.546 3.215 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)cc1S(=O)(=O)N1CCCC1 15860810 OEMYDXVYBNKJPU-UHFFFAOYSA-N 466.563 3.068 0 40 JGAB CSCC[C@H]1N[C@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 15958622 GZXPTFUWONXIAV-PUFAWVJESA-N 455.624 3.500 0 40 JGAB biogenic COC(=O)c1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OC1CCCCC1)=C(C)N2 18066488 SKDPYMIYKJSZTM-IBGZPJMESA-N 456.499 3.247 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 18964919 RUBPPUONDKCQMD-AWEZNQCLSA-N 472.592 3.101 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 19891473 VUIFWAPGQXOTCO-JLMYGFKKSA-N 492.535 3.344 0 40 JGAB biogenic COC(=O)c1c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)sc2c1CCCC2 20244835 WIKBRBONTPSLGZ-UHFFFAOYSA-N 479.624 3.282 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H](Cc1c[nH]c3ccc(O)cc13)N[C@@]21C(=O)Nc2ccc(F)cc21 20572816 KFSUJZMZRQLTIG-FLSMRUOLSA-N 496.498 3.180 0 40 JGAB COc1cccc(N2C(=O)/C(=C/NC[C@H](c3ccco3)N3CCOCC3)c3ccccc3C2=O)c1 20675629 SDTDLLIXMUUOGD-YVJFHRMNSA-N 473.529 3.479 0 40 JGAB Cc1nc(-c2cc3ccc(OCC(=O)N[C@@H](CO)Cc4ccccc4)cc3oc2=O)cs1 20736930 YJVBYMOYUMGPKG-GOSISDBHSA-N 450.516 3.324 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1 21704467 UVEQUOHHTWLGDS-UHFFFAOYSA-N 485.635 3.274 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3csc(C)n3)CC2)cc1 22322664 VQMPPLLPOZSWCM-UHFFFAOYSA-N 486.619 3.219 0 40 JGAB COc1cc([C@H](c2sc3ncnn3c2O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 22609986 REVCFCPATDGFSH-HXUWFJFHSA-N 481.578 3.434 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1 22926828 UQGNORZYSOQZKJ-HXUWFJFHSA-N 456.581 3.224 0 40 JGAB Oc1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1 25266594 USMIEEPWVZMEBO-UHFFFAOYSA-N 465.623 3.435 0 40 JGAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)ccc1OC(C)C 30856192 XBYXAYUNOKIPLI-UHFFFAOYSA-N 478.586 3.480 0 40 JGAB C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 32719028 OTECCJSZPCBPLQ-JZBBYPHDSA-N 492.605 3.384 0 40 JGAB CS(=O)(=O)N1CCC(Nc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)CC1 32902988 UGPGFSWJBRUFJF-UHFFFAOYSA-N 487.651 3.026 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 32964676 URPQSWXXSZCAHF-IBGZPJMESA-N 455.580 3.352 0 40 JGAB COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccccc4C)CC3)nc2s1 41077372 UXYXXWFWXGQFED-UHFFFAOYSA-N 475.574 3.093 0 40 JGAB CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 44873780 MKQZOUKGPAUUTI-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c2N)c(OC)c1 49004422 NDMFCIMDOXTWGF-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCCc1ccccc1 56895989 KNQLHOYIHDNZEX-UHFFFAOYSA-N 493.011 3.032 0 40 JGAB CCN(CC)Cc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)o1 57992451 OLDZMRDDOCZECF-UHFFFAOYSA-N 453.543 3.138 0 40 JGAB COc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 169678816 IULBRHQCSKTCEL-SUMDDJOVSA-N 452.326 3.012 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)OCCO2 222714053 FXTMXGUMXGQYBL-QRQCRPRQSA-N 474.579 3.160 0 40 JGAB Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)c1 223096377 QUHTWYALEVVVFR-UHFFFAOYSA-N 484.563 3.278 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223150825 ZEUHCZKZPKNGAV-NRFANRHFSA-N 477.602 3.314 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223252585 SKSIQNISOPZCCI-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224086861 CIVWNNNYBHUNEO-SFHVURJKSA-N 480.030 3.296 0 40 JGAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224229977 HXKRDVUYVZLUKC-DEOSSOPVSA-N 466.559 3.288 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224951226 LQVMUEKLOIHNFJ-HSZRJFAPSA-N 473.639 3.075 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSc1ccc(Cl)cc1 225618880 QUQBDAABQVWZNX-UHFFFAOYSA-N 499.054 3.211 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 226403393 PLMWNQYWZSDOMT-WPOPCZOYSA-N 486.524 3.355 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)CC2)cc1 245228368 SWKFBJDXEQVRRC-HMFYCAOWSA-N 480.627 3.113 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)ccc21 257244312 IKTLIHXKYNCIIS-IBGZPJMESA-N 460.534 3.292 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 257309324 UAMPVZTYIDIUSF-DPZBCOQUSA-N 471.557 3.297 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCCc3nnc4n(C)c(=O)c5sccc5n34)C[C@@H]2C)c1 390828232 AKSQKNLIPSGCMH-KRWDZBQOSA-N 464.595 3.011 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1 408556808 JZEALHXSJYIWMV-UHFFFAOYSA-N 450.988 3.498 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 408601719 GRAJDFAVILQAGK-UHFFFAOYSA-N 460.552 3.446 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408650353 AXXNTGLYKUWJNP-VRAFFPSXSA-N 474.513 3.189 0 40 JGAB O=C(COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1 408651445 AYYHLNBYEDXBBU-CVQXOBEKSA-N 466.493 3.061 0 40 JGAB C[C@H](C(=O)Nc1ccccc1Br)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702710 COSQCOHCSASZFQ-GFCCVEGCSA-N 455.330 3.014 0 40 JGAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O[C@H](C)C(=O)O 409230245 CRFGKIIQQDIXKJ-HJPCULJESA-N 474.466 3.361 0 40 JGAB CCOC(=O)C1=C(N)Oc2c(ccc3cccnc23)[C@]12C(=O)Nc1ccc(Br)cc12 524732623 FIHHAEXHFLTZDP-JOCHJYFZSA-N 466.291 3.361 0 40 JGAB Cc1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 526052241 IJNMBTLVNKJLFV-LJQANCHMSA-N 473.572 3.250 0 40 JGAB Cc1ccc(C)c(OC[C@]2(O)COCCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C2)c1C 585282640 LZSMTTXTNXGDQL-HHHXNRCGSA-N 472.601 3.225 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3n[nH]c4ccccc34)CCO2)C1=O 643556908 PBJQVIPRKQHUFX-AREMUKBSSA-N 462.550 3.038 0 40 JGAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1)N1CCC[C@H](O)C1 643584423 MJVYIHWFPKYPMD-QHCPKHFHSA-N 450.583 3.379 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1cccn1 2037931674 IXIPXVROYMNBOQ-RUZDIDTESA-N 487.984 3.266 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 2262946 MGFCQVGHTUBKDA-WLJFKGHSSA-N 482.533 3.042 0 40 JGAB COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccc(OC)c(OC)c3)nn2c1=O 2365859 QATUHOBLEUSAGT-YVLHZVERSA-N 474.336 3.154 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Br)cc4)sc3nc2=O)cc1 2402828 PCDXJZWYUSBRGV-UYRXBGFRSA-N 484.375 3.201 0 40 JGAB CCOC(=O)CSc1nc2ccccc2c(=O)n1NC(=O)CCc1c[nH]c2ccccc12 2971526 AIBQMUBCRKMFIF-UHFFFAOYSA-N 450.520 3.236 0 40 JGAB O=C(CSc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3242255 CEYWYDSXNNFLLU-UHFFFAOYSA-N 471.398 3.201 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1 3381658 HEDBGTSQVYBAMV-UHFFFAOYSA-N 452.471 3.180 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 4354637 NZFUNWKEYCYTHU-XMMPIXPASA-N 479.512 3.005 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134185 DCIFJLXHDOYTGQ-HXUWFJFHSA-N 499.568 3.219 0 40 JGAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC 6409557 UKYGTLCWXWEBKA-UHFFFAOYSA-N 482.650 3.335 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 8430371 LTSWLYCCHGXFDP-FSSWDIPSSA-N 462.452 3.159 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1)[C@H]1CCS(=O)(=O)C1 8720203 ZSYYGZUFWCCBKL-DOMZBBRYSA-N 472.430 3.355 0 40 JGAB CCOCCCN1C(=O)C2=C(N[C@H]1c1ccccc1)N(CCOC)C(=S)N[C@H]2c1ccccc1 8877908 BUXSRUSCZFRVCZ-XZOQPEGZSA-N 480.634 3.333 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)NCCc1ccccn1 9338717 VRPKSZORTKUIAT-UHFFFAOYSA-N 483.546 3.025 0 40 JGAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9353501 RGWKTDHJUWUTKT-UHFFFAOYSA-N 453.593 3.283 0 40 JGAB COC(=O)C1CCN(C(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2Cc2ccccc2)CC1 9447069 WVILPVBSFRHIOJ-UHFFFAOYSA-N 458.518 3.031 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3ccccc3F)c3ccccc32)CC1 9519862 GMTZSKBELYWXSY-UHFFFAOYSA-N 471.554 3.451 0 40 JGAB CN(C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)[C@H]1CCS(=O)(=O)C1 9661947 HDIZTSSIHUYECF-JTQLQIEISA-N 457.986 3.342 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N3CC[C@H](C)Sc4ccccc43)cc2C1=O 9700449 NRQOWPQJSGVUIL-INIZCTEOSA-N 482.558 3.393 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NC[C@@H]1CCCO1)OCO3 9704179 UDCMMZJOEUVREF-IBGZPJMESA-N 451.548 3.313 0 40 JGAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1 9778240 OXJDVKHOPGGKND-XJKSGUPXSA-N 457.581 3.404 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2cccc3ccccc23)cc1 9882811 OPWCDCFANBOQKQ-SFHVURJKSA-N 482.606 3.424 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1 11758498 JCPNUCURBQMTBS-UHFFFAOYSA-N 451.487 3.098 0 40 JGAB Cc1cc(NC(=O)COc2ccc(Cl)cc2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444320 KVATZGYLFMVYSN-UHFFFAOYSA-N 493.886 3.413 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1OC 12548054 OBDBQVOEYTYBOV-UHFFFAOYSA-N 460.490 3.299 0 40 JGAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12698165 LSTZHPFVJNISIU-UHFFFAOYSA-N 461.971 3.004 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)o3)cc2)C1 12785096 AVRNAWMRDVRRGH-OKILXGFUSA-N 450.586 3.344 0 40 JGAB Cc1nc(COc2ccc(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2)cs1 12787298 COQDVRBDMVBVAV-QHCPKHFHSA-N 479.558 3.155 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 12819315 OVCQCQPSPPIRDE-QGZVFWFLSA-N 472.636 3.374 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NCC3CCCCC3)CC2)cc1C 12851772 FZSUCCAEFCYVEU-IBGZPJMESA-N 464.628 3.332 0 40 JGAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc(OC)c1OC 12912386 PQLYEBQZNROIAA-UHFFFAOYSA-N 474.579 3.241 0 40 JGAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1 12973112 IZQHFINCIYXBMF-UHFFFAOYSA-N 494.661 3.496 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13005410 RRTZFCABJQILLG-OAHLLOKOSA-N 450.944 3.084 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)(F)F 13017283 UEPAAHXIQNWLGW-UHFFFAOYSA-N 458.458 3.177 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(C(=O)OC)ccc21 13043612 ZVKZGJVTJRVGKB-FCQUAONHSA-N 473.576 3.035 0 40 JGAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@@]3(C)C[C@@H]1CC(C)(C)C3)C2=O 13109449 WRYZCGJOJNHAPK-XPRYDPGISA-N 461.603 3.094 0 40 JGAB CCCCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13151087 XNPVWOZWGXBGLG-FQEVSTJZSA-N 488.610 3.369 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 13163720 VZFKCNJTMRHCST-RDGATRHJSA-N 477.542 3.192 0 40 JGAB COC(=O)Cc1csc(NC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)n1 13570421 CKQKDBOWPMLGCW-UHFFFAOYSA-N 472.519 3.395 0 40 JGAB biogenic COc1ccc([C@@H](CNC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 14184227 VQGVCRIKGMUDGU-OAQYLSRUSA-N 488.544 3.158 0 40 JGAB Cc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccc(I)cc3)nn2)cc1 15884246 YZSKASDGDAORGO-UHFFFAOYSA-N 495.342 3.414 0 40 JGAB COc1ccc2c(C)c(CC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C 15953800 DHMQBSXCAJTWSQ-LJQANCHMSA-N 455.532 3.464 0 40 JGAB biogenic Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 18083851 UYWSNDOKYCADDS-UHFFFAOYSA-N 450.520 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccc(Cl)c(Cl)c2)cc1 19868920 MQVLWCGKAWSIIU-UHFFFAOYSA-N 470.422 3.267 0 40 JGAB COc1ccc(C(=O)NCc2ccccc2CN(C)C)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 21405334 QLPVUIVOQHSINQ-KDURUIRLSA-N 473.639 3.353 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1Cl 22269419 WHFDPVNYQVQQSK-NRFANRHFSA-N 473.982 3.340 0 40 JGAB CCOc1cc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc(Br)c1OCC(N)=O 22344723 SFOXUDJVVYSUKH-VEJKBTLKSA-N 472.339 3.496 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1 22804232 QIJNHHCSOQSEEL-VWLOTQADSA-N 494.636 3.240 0 40 JGAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1 22883335 VBJUHBZJSWGGJO-UHFFFAOYSA-N 457.581 3.485 0 40 JGAB C[C@@H](NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1)c1ccc2c(c1)OCCO2 22933369 SQKPWSYLZLKNLI-QGZVFWFLSA-N 452.580 3.063 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@@H]1c1nnc2ccccn12 23700494 IAXOQCLLZOFRBF-QFBILLFUSA-N 473.986 3.147 0 40 JGAB CCCCCN(C(=O)CCC(=O)OCc1ccccc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O 24770802 WGIMFSSCHATVNN-UHFFFAOYSA-N 472.586 3.274 0 40 JGAB C[C@@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)N1CCCc2ccccc21 26414516 KGXLCSBRMBPFOY-IEBWSBKVSA-N 474.554 3.138 0 40 JGAB CC(C)c1ccc2c(c1)CCCN2CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 30140537 TWWFRGNLGOKARZ-UHFFFAOYSA-N 457.596 3.222 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)c3nnc(-c4ccccc4)o3)c2)C[C@@H](C)O1 32739597 IMQIKXNGLOLWLF-BBWFWOEESA-N 471.535 3.453 0 40 JGAB COc1cc(C)c(C)cc1S(=O)(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 42381732 VQWXDDBWKCFYRK-KRWDZBQOSA-N 472.654 3.285 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44899705 MGTUZLKGTUTWCL-QGZVFWFLSA-N 481.014 3.474 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945135 ZLSZDOXACIMQKP-JOCHJYFZSA-N 466.969 3.229 0 40 JGAB COc1ccc(N2C(=O)C[C@H](c3cc(OC)c4c(c3OC)OCO4)c3sc(=O)n(C)c32)cc1 66089810 ZOYQVFYZPBMKPG-OAHLLOKOSA-N 470.503 3.402 0 40 JGAB COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)cc1OC 67237618 ZBFZAGQNCVUSDR-UHFFFAOYSA-N 458.584 3.157 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3Cl)c2=O)c1 67694962 AMJDDUPCMRXFQK-UHFFFAOYSA-N 487.940 3.391 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4cncnc4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898976 HRPHEUDJSBVDRZ-TWQXSTCQSA-N 494.636 3.359 0 40 JGAB biogenic,in-vitro CCn1c(-c2ccccc2)c(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 96311037 JYGKWMVMHHQYDQ-NRFANRHFSA-N 465.619 3.316 0 40 JGAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)ccc1OC(C)C 216390956 VLZQMOLXIPQWMZ-UHFFFAOYSA-N 478.586 3.480 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223126833 VTJGTQPMNOZRHI-OAQYLSRUSA-N 487.666 3.462 0 40 JGAB COC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)sc2c1CCCC2 223366157 PFRPDQGTXYRAEF-UHFFFAOYSA-N 458.587 3.050 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCOc1ccccc1C(C)(C)C)c1ccc2c(c1)OCO2 223700425 ODXUXRUUHPDSMU-UHFFFAOYSA-N 462.568 3.064 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223882178 VZLUJHKXNOJPEP-MGPUTAFESA-N 487.043 3.474 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2 224714096 AUNWRCDSGFPJRX-UHFFFAOYSA-N 496.607 3.080 0 40 JGAB O=C(O)CCCSc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH]1 224978206 DXNCNPXRQZMFTH-UHFFFAOYSA-N 489.417 3.092 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 225001271 HPFWSBNFHCHTSG-FQEVSTJZSA-N 451.976 3.360 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225160795 JHOCGXKMOYONNF-DZFGPLHGSA-N 474.001 3.315 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225399970 HSYPOKWTVZQDLA-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CCN(CC(=O)NCc1c(OC)cccc1OC)S(=O)(=O)c1cc(Cl)ccc1Cl 226054753 ZYAAYTCVCOJQBZ-UHFFFAOYSA-N 461.367 3.338 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)c1 226056875 HYNZFAKDKYVNHL-UHFFFAOYSA-N 488.566 3.060 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)cc1 226084798 XXEFBZPFFHZUGM-LJQANCHMSA-N 474.579 3.149 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 229939612 DVHSSXLNRGSYTM-DVAKJLRASA-N 490.487 3.059 0 40 JGAB COc1ccc(C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)cc1OCc1ccccn1 257219733 DHXVWURQKKLCLL-HHHXNRCGSA-N 474.561 3.326 0 40 JGAB COc1cccc(N2CCC(O)(CN3C[C@@H](c4cccc(F)c4)[C@@]4(CCCC(=O)N4)C3)CC2)c1 257269685 MQYDEPMYKPWTAT-RPLLCQBOSA-N 467.585 3.304 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)[C@H]3C[C@H]21 257305254 SPCUJUOQDDQXPJ-GFMPLVLUSA-N 466.534 3.202 0 40 JGAB CCCCOc1ccc(NC(=O)CN2CCC3(CC2)CN(S(C)(=O)=O)C(C)(C)C3)cc1 257310400 UEXJYSFTKAWPNC-UHFFFAOYSA-N 451.633 3.330 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260981968 OEKZBLUKKGTBFL-KNQAVFIVSA-N 459.612 3.175 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 408556758 KGWSSRLKASZGCO-UHFFFAOYSA-N 466.559 3.184 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408612936 ZQOWQNXTORZQJY-UHFFFAOYSA-N 466.865 3.301 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408655771 MCTQEHCDJIDAND-ZDUSSCGKSA-N 465.289 3.315 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc(C(F)(F)F)c1 408659366 SFHMIQBCTPBMDM-CYBMUJFWSA-N 483.830 3.034 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)cc3)C(=O)[C@H]2C1 408689034 XTCKVSVJXTURDA-GOTSBHOMSA-N 473.529 3.257 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1Br)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702713 COSQCOHCSASZFQ-LBPRGKRZSA-N 455.330 3.014 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1 409166753 FUIYNKHZJPWDMI-UHFFFAOYSA-N 481.622 3.085 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(C)c2=S)cc1 409171731 GAMXVJWMVCPITK-UHFFFAOYSA-N 467.551 3.005 0 40 JGAB C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1889003321 XFIUNRVUFRRWGB-CURPNMOMSA-N 477.686 3.223 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 624044 SUAUTOHHKABDNU-JAORQVBISA-N 484.961 3.079 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 914766 ULNRTORLVKXFLC-IBGZPJMESA-N 484.574 3.301 0 40 JGAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 982950 IZCYKWPVVKPUJD-UHFFFAOYSA-N 452.532 3.428 0 40 JGAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1 2259831 DFMQUKAKEIFPAK-STZFKDTASA-N 465.531 3.479 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NCC(F)(F)F 2623975 DHMPVWYKEIHGJQ-UHFFFAOYSA-N 450.442 3.493 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1C 2636968 RFMGDCSGXNHRKA-KRWDZBQOSA-N 496.969 3.041 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1 3269517 BBNVWKZQCWNZEG-UHFFFAOYSA-N 494.569 3.262 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3ccccc3c2=O)cc1Cl 3490564 NQOWJMOAYBZIER-HNNXBMFYSA-N 459.955 3.435 0 40 JGAB COC(=O)[C@](NC(=O)Nc1sc2c(c1C(N)=O)CCCC2)(Oc1ccc(F)cc1)C(F)(F)F 4208977 JTHQQDKKNIPCTJ-IBGZPJMESA-N 489.447 3.497 0 40 JGAB CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1cccc(F)c1 6134015 CJSAQXIZJUNFOL-UHFFFAOYSA-N 458.925 3.328 0 40 JGAB CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1 6148936 YWGCRKTWXDLJLZ-QFIPXVFZSA-N 450.543 3.222 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OCC 6481529 ZNBFPLNEUTVSLC-QGZVFWFLSA-N 487.626 3.487 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)CCC(=O)O)C2=O)cc1 6500740 HEJZYARFBOMUPS-JOCHJYFZSA-N 482.533 3.052 0 40 JGAB COc1ccc(C(=O)Nc2nc(-c3nnn(-c4cc(OC)ccc4OC)c3C)ns2)cc1 8673343 GGCFPAZQPYHYPA-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB NC(=O)COc1ccc(CNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 8709148 UFMLVQDAVVXXAN-JOCHJYFZSA-N 465.937 3.382 0 40 JGAB 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NJXWDAYIVJESPZ-DEOSSOPVSA-N 452.576 3.252 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)cc2)cc1Cl 9109357 ILZMXQIDAQBUAQ-UHFFFAOYSA-N 479.924 3.403 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC(=O)O 9189708 LSMKNZAXMCDAJA-VCHYOVAHSA-N 456.476 3.142 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCNS(=O)(=O)c2cccs2)cs1 9257534 OXPURCJWVFCTSC-UHFFFAOYSA-N 465.578 3.301 0 40 JGAB COc1ccc(CCSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(OC)c2)cc1 9344755 NSIDYRCMYGCETQ-MOPGFXCFSA-N 462.593 3.030 0 40 JGAB Cc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1C 9406723 RAFKKLJHOPLXDP-UHFFFAOYSA-N 480.366 3.476 0 40 JGAB COc1ccccc1CCNC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 9507345 OVKQLBFSUGJEGM-QFIPXVFZSA-N 494.617 3.480 0 40 JGAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9641968 QOLGRNNWGCSTCB-SJQUQUAPSA-N 456.564 3.003 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1cccnc1Cl 9663447 UKQXHLRVOHKXJC-UHFFFAOYSA-N 459.911 3.009 0 40 JGAB CCn1c(COC(=O)C2C3CC4CC(C3)CC2C4)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9669400 KGFVSHZGTSWBCX-UHFFFAOYSA-N 487.622 3.193 0 40 JGAB CCc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2N2CCOCC2)c1 9779964 OJUSVCFAFNWRTI-UHFFFAOYSA-N 454.581 3.028 0 40 JGAB C[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc2ccccc2n1C(F)F 9800017 HALFPKFYNTUWFI-INIZCTEOSA-N 477.537 3.251 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1)c1ccccc1 9851084 QPAFUQMYBWTIDW-OAQYLSRUSA-N 457.538 3.062 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C1 9969556 FFUNVDLDLZPFRI-AWEZNQCLSA-N 470.624 3.452 0 40 JGAB Cc1cccc(CCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 10110723 UAAPKNIPRUZKSN-UHFFFAOYSA-N 486.375 3.115 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c2c[nH]c3ccccc23)cc1 12567481 WVLDUTKBAPKJBA-SQHAQQRYSA-N 482.584 3.337 0 40 JGAB CCn1c(CCC(=O)OCc2nc(-c3ccccc3)no2)nc2cc(S(=O)(=O)N(C)C)ccc21 12629111 VYUQPJZUBFGADY-UHFFFAOYSA-N 483.550 3.033 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)/C=C/c2nc3ccccc3o2)c(=O)[nH]c1=O 12679428 QKJLQVUVXZRAKT-BUHFOSPRSA-N 489.532 3.315 0 40 JGAB O=C(N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1)c1ccccc1 12685072 AFYZDASFBAMSDC-HSZRJFAPSA-N 495.576 3.220 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12940825 LMTIYLRGZCRXDW-UHFFFAOYSA-N 464.971 3.258 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1 13041016 VNPXPXGEOPBGRA-UHFFFAOYSA-N 471.410 3.004 0 40 JGAB COc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 13658229 WZCHJAMCZBQHNI-UHFFFAOYSA-N 484.528 3.051 0 40 JGAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccn5)CC4)nc3C2)cc1OC 15084552 VOOMIFYGOUYRLO-IBGZPJMESA-N 459.550 3.437 0 40 JGAB COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 15953424 GNGWXSYWMDWUTA-HFRGRHLUSA-N 458.555 3.290 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1 16274744 GJFXAUHAHRZCPI-UHFFFAOYSA-N 483.590 3.117 0 40 JGAB COc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCO)cc(OC)c1OC 16753306 ZRGXQZMRYBJZQQ-LJQANCHMSA-N 459.882 3.318 0 40 JGAB O=C(Nc1nc(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1)NC1CCCCC1 16978510 CPMRVTLDBWTVAL-UHFFFAOYSA-N 459.572 3.108 0 40 JGAB Cc1c(-n2nnnc2S[C@H](C)C(=O)c2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 18379499 RNHQAAFECHQFOR-OAHLLOKOSA-N 459.535 3.305 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1 20483665 VMFXSMUCEWAUDV-UHFFFAOYSA-N 468.579 3.294 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C)CC2)cc1Cl 22246734 JPRYXXDCBJMLJT-HXUWFJFHSA-N 450.988 3.497 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)C2=O)cc1 23909016 DXKHFMCANYPZAF-NLFFAJNJSA-N 463.538 3.242 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1ccc(-n2cccn2)cc1 24127732 SCGGDZQBNGXUCV-UHFFFAOYSA-N 453.296 3.478 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1 24610141 YLGTZBWTTYIGNW-UHFFFAOYSA-N 468.934 3.446 0 40 JGAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 24864030 ZOZLKHCZDSYTLO-UHFFFAOYSA-N 455.580 3.027 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(CN2C(=O)CSC2=O)c1 29519534 WBHDXXMAEVROIN-UHFFFAOYSA-N 473.576 3.309 0 40 JGAB CC(C)[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc2c(c1)OCCO2 32740882 IKLQXNSYWUENMK-DEOSSOPVSA-N 473.533 3.326 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SC[C@H](O)COCc3ccccc3Cl)nc(C(C)C)nc21 32751055 ZIKLNCOYPWPLKY-MRXNPFEDSA-N 493.029 3.347 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCC(=O)Nc3ccc(C)cc3Cl)nc2c1 32947197 HRKGGXPTLDGUGS-ZDUSSCGKSA-N 475.954 3.257 0 40 JGAB C[C@H](NC(=O)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1)c1ccc(F)cc1 33301046 PWUFGDQXHJCLPF-SFHVURJKSA-N 474.602 3.489 0 40 JGAB NC(=O)[C@@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c2ccccc2O1 35266929 GBTAIOPHVMFPNC-WMZOPIPTSA-N 452.561 3.240 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc4ccccc34)cc2)CC1 35681208 PTRNWGWUTKXHOH-NTEUORMPSA-N 494.642 3.302 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccccc5Br)no4)[C@H]3C2=O)cc1 38652531 SAQQJLWZBXWJDV-QZTJIDSGSA-N 497.309 3.391 0 40 JGAB O=C(O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccco3)[C@H]12 40205455 FLCCNUYNBCEBCN-KOHKAOIQSA-N 488.587 3.148 0 40 JGAB CCN(CC)Cc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44838998 SCQJGFDHPWXHNP-HXUWFJFHSA-N 451.976 3.348 0 40 JGAB C[C@H]1c2ccsc2CCN1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 57315536 AYVYDDNSZXIPTA-KRWDZBQOSA-N 460.559 3.194 0 40 JGAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607244 OAAHYSVQSJMNRC-QHCPKHFHSA-N 474.565 3.213 0 40 JGAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)[C@H]13 100431407 RMGBVVGIUKATAS-JPWVZHFRSA-N 479.602 3.261 0 40 JGAB Cc1cc(C)cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1 100442851 XKFZCVNDBSGGSG-ZKWJSJOJSA-N 466.578 3.216 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@@H]2C(=O)N1c1ccc(F)cc1 101270681 OEKJAXFIDGCFOS-HOTGVXAUSA-N 471.246 3.132 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)cc2)cc1 113933737 POYDFLJIOXYZNQ-UHFFFAOYSA-N 467.547 3.327 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 223139316 PGAHTSMHZYARHV-OAQYLSRUSA-N 459.568 3.115 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223266632 OYEKYVWRAJYQTA-MRXNPFEDSA-N 499.555 3.204 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1nnc(SC(C)C)s1 223800674 WVTSPFPYPIOFKW-UHFFFAOYSA-N 470.642 3.403 0 40 JGAB COCc1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 223988399 XQPIQRKBNFKZAT-UHFFFAOYSA-N 468.531 3.438 0 40 JGAB O=C(NCCOc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224500986 WPDSLKSNRIOARL-JOCHJYFZSA-N 472.950 3.492 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1 224887166 WKMKBVXIWLGDLM-UHFFFAOYSA-N 457.474 3.082 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225112333 MENRFJPYHKDIFV-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225391321 ASEKQGIDGSWQKD-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225399263 AQHMFRGABMQIDA-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB COc1ccc(CCNC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 225980249 QAUVHIWIGWWCQP-UHFFFAOYSA-N 468.575 3.430 0 40 JGAB O=C(O)COc1ccccc1CN1CC[C@H]2NC(=O)COc3ccccc3C/C=C/C[C@H]2C1 257238130 HJSGWDRZKTZZRJ-RYOJHXHHSA-N 450.535 3.038 0 40 JGAB CC1(C)CCC2(CCN(CC(=O)Nc3ccc(Br)cc3)CC2)CN1S(C)(=O)=O 257307866 TUKZIGHXVKUMTB-UHFFFAOYSA-N 472.449 3.304 0 40 JGAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCN2C(=O)CCNC2=O)n1 257315042 UZRAHLXYFOZBKL-QGZVFWFLSA-N 490.486 3.130 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260918420 GJWTWRXCYSQHOK-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408659566 KBVBFKFNUPPGCR-DAQNBYSMSA-N 472.497 3.386 0 40 JGAB CNc1c(I)cc(/C=C2/SC(=O)NC2=O)cc1I 408740053 CSQQPQLHEXSHSH-XBXARRHUSA-N 486.072 3.261 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409053762 HQJINHGEWBPUIL-SMAHKZHFSA-O 474.537 3.037 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC 409103296 GKRFPOFLUNFZRL-ZRRZQRFHSA-N 471.915 3.278 0 40 JGAB Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1cccc(Br)c1 585265696 PNVBJVHPMLYLFI-UHFFFAOYSA-N 489.395 3.345 0 40 JGAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4ccc5c(c4)CCCC(=O)N5)CC3)cc2NC1=O 589511240 PKNMVMBJXMJXAL-OAHLLOKOSA-N 461.518 3.416 0 40 JGAB COCC12CCCCN(C(=O)c3cccc(N)n3)CCOc3ccccc3C(=O)N(CC1)CC2 643575645 WDTCBYQUPFQEBV-UHFFFAOYSA-N 466.582 3.238 0 40 JGAB COc1ccc2oc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)c(C)c2c1 1585397150 XLZQHNDVHOCNAD-XPIZARPCSA-N 454.498 3.271 0 40 JGAB Cn1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1=NC(=O)NCc1cc2ccccc2o1 1681179048 NCECMTNVNZQNGC-UHFFFAOYSA-N 454.531 3.419 0 40 JGAB CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCN(c2ccc(F)cc2)CC1 2037957002 VZJCDBNWWPDOHD-VPBXCIAMSA-N 461.622 3.067 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NC[C@@H]1CCCO1)OCCO3 891069 WAUPABXNNGVSMW-FQEVSTJZSA-N 465.575 3.355 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)C1 1325254 ONRIONVYEHXFDN-INIZCTEOSA-N 478.940 3.245 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2cc1Cl 2128829 SESXRBGAGSCTCI-IBGZPJMESA-N 484.892 3.305 0 40 JGAB biogenic O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)N1CCc2ccccc2C1 3415743 MTNWMBDUCWVMCF-UHFFFAOYSA-N 459.933 3.450 0 40 JGAB O=C(O)CCCC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 5439218 XUGOFNYCFOXAQK-CNXCYTMISA-N 488.544 3.128 0 40 JGAB biogenic,in-vitro CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6631637 NQIZFEUKBZUNKE-NRFANRHFSA-N 482.560 3.210 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)Nc1ccc(F)cc1 8589133 SFSSCGPCKUMHBS-UHFFFAOYSA-N 487.443 3.464 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccccc2)ccc1C 8686597 WUDHFLSCCJHUQR-UHFFFAOYSA-N 453.520 3.173 0 40 JGAB CC[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc(Br)cc1 8890069 LPBOMRORMMUTQR-XMSQKQJNSA-N 456.340 3.410 0 40 JGAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)c(Cc3ccccc3)c(=O)[nH]1)CC2 9033524 RBJUUDFZNRIDMB-HNNXBMFYSA-N 481.574 3.322 0 40 JGAB biogenic Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnnn2C2CC2)c1C(=O)N1CCOCC1 9257571 AIBTVYVKVVEZEJ-UHFFFAOYSA-N 484.607 3.248 0 40 JGAB COc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccs1 9322874 PVBGJGLCWWNGAV-UHFFFAOYSA-N 471.604 3.301 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)cc1 9517917 XTALMLFVYZITRJ-LBPRGKRZSA-N 474.593 3.025 0 40 JGAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9642573 JSIANYHUJKXJBM-UHFFFAOYSA-N 476.990 3.140 0 40 JGAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)NN1C(=O)NC2(CCCCC2)C1=O 9690195 ARQXWBAMJBRMDF-UHFFFAOYSA-N 453.446 3.027 0 40 JGAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1ccccc1F 9761660 GGZPRTHFNFBVPP-UHFFFAOYSA-N 497.298 3.079 0 40 JGAB COc1ccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973802 VHBNDHFSRPYJHR-UHFFFAOYSA-N 488.953 3.394 0 40 JGAB CCc1ccc(NC(SCC(=O)Nc2ccccc2OC)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974067 XWIWXXWUANWMGF-UHFFFAOYSA-N 482.562 3.303 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc(F)c1 10034891 OJXPDURPFDSOFI-UHFFFAOYSA-N 469.538 3.203 0 40 JGAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665838 QEAOLSUXTMFHFJ-UHFFFAOYSA-N 471.418 3.331 0 40 JGAB COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 12140972 MCAGXJRSEUSVSU-UHFFFAOYSA-N 476.624 3.154 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(F)cc1 12559847 FUMGUFXAAOTNAZ-NRFANRHFSA-N 474.533 3.005 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NC[C@H]1COc2ccccc2O1 12738969 IAJVNUJXXGQZJW-IBGZPJMESA-N 456.495 3.125 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O 12801913 AYYVWUQQOGFIMA-LJQANCHMSA-N 465.325 3.322 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 12805240 COXOGYJOZBDXPC-UHFFFAOYSA-N 463.563 3.392 0 40 JGAB O=C(CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)Nc1ccccc1C(=O)NC1CCCC1 12989799 NKZBDRHHKGZBST-IBGZPJMESA-N 498.653 3.461 0 40 JGAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=S)n2C)cc1 13070778 UYSISPQUPCHZIB-UHFFFAOYSA-N 457.625 3.199 0 40 JGAB Cc1cc(Br)ccc1NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 13095728 JIXFTYBDSRRJAN-INIZCTEOSA-N 453.358 3.467 0 40 JGAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCCN3CCOCC3)c3cccs3)n2)cc1 13146682 KSWWUXCFBGVPHA-IBGZPJMESA-N 473.624 3.214 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1 13164878 OBLJOWPMIQREGQ-NDEPHWFRSA-N 470.573 3.260 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(Cl)c(Cl)c2)no1 13505890 OIRXIWUBWUEXGP-HNNXBMFYSA-N 483.352 3.337 0 40 JGAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13508543 XSBXPPVHLLZECV-DEOSSOPVSA-N 461.522 3.178 0 40 JGAB CCn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 13690152 STLAOLXDBBTMHV-UHFFFAOYSA-N 476.552 3.028 0 40 JGAB COC(=O)Cc1cc(O)nc(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)n1 14014026 XADJKEYKWVSMEN-GOSISDBHSA-N 466.519 3.269 0 40 JGAB Cc1ccc(CNC(=O)CN(C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)c2ccc(F)cc2)cc1 15935883 MEDYZSQNYPNDDE-SANMLTNESA-N 460.509 3.257 0 40 JGAB CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cccc12 19418673 MXWZSOLQXQXGAJ-UHFFFAOYSA-N 483.575 3.297 0 40 JGAB CCOc1cccc2sc(-n3nc(C)cc3NC(=O)CN3C(=O)c4ccccc4C3=O)nc12 21686153 NOIWJWIGTHYXHW-UHFFFAOYSA-N 461.503 3.424 0 40 JGAB COc1cc(C(=O)NCc2ccccn2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254370 WKCNOPFADXVMPB-UHFFFAOYSA-N 473.526 3.134 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1C 23078728 SIRZLYYLDZXKBN-RTBURBONSA-N 450.601 3.037 0 40 JGAB Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)N2CCOCC2)cc1 23106963 MPNRYBDHYYJZMZ-LJQANCHMSA-N 451.445 3.022 0 40 JGAB COc1ccc(-c2noc(CCC(=O)N3CCC[C@@H]3C(=O)Nc3ccccc3)n2)cc1OC 23131437 FHUWVMKYUIJBSC-GOSISDBHSA-N 450.495 3.316 0 40 JGAB O=c1c(Cl)c(N2CCN(Cc3nc4ccc(Cl)cc4n3CCO)CC2)cnn1-c1ccccc1 23936590 WBDYDWILBKHASJ-UHFFFAOYSA-N 499.402 3.204 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24490779 OHQIDOMZUCIFCA-NRFANRHFSA-N 473.620 3.429 0 40 JGAB CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccccn3)C[C@H]2C(C)C)CC1 30881126 RPXLHIGRULJTBV-LSQMVHIFSA-N 468.642 3.317 0 40 JGAB biogenic,in-vitro CCCC(=O)Nc1ccc(C(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 32671778 LWWUYOQOYPCJHK-UHFFFAOYSA-N 497.573 3.012 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 35362496 XJKOBUNYLVDZCX-OAQYLSRUSA-N 498.630 3.166 0 40 JGAB O=C(c1ccco1)N1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 36386034 UZVXGNRAGFCWAU-UHFFFAOYSA-N 467.547 3.104 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H](NC(N)=O)c3ccccc3)cc2)C1 40037460 HESSKFYKBNVQSN-LZJOCLMNSA-N 458.584 3.091 0 40 JGAB COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 43959334 SHWHUKACVAQTSE-UHFFFAOYSA-N 456.564 3.456 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 57607001 IHXMXNDGUFFAQN-QHCPKHFHSA-N 474.565 3.061 0 40 JGAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57608561 KUSFGJVCNVLKRQ-URXFXBBRSA-N 492.580 3.141 0 40 JGAB O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NC1CCCCCCC1 61721153 NHWRFIBNMVTQTK-UHFFFAOYSA-N 458.006 3.452 0 40 JGAB COc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC 98211480 PXMKXCBRKJMJLY-UHFFFAOYSA-N 462.462 3.267 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(F)c(Cl)c1 101166538 IJVBJITYFUUQGU-JKSUJKDBSA-N 480.681 3.174 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1=O 104219644 ULOSSPFKGPLYEX-JZXOWHBKSA-N 451.523 3.222 0 40 JGAB COc1cc(CN2CCC(C(=O)N(CCN(C)C)Cc3ccccc3)CC2)cc(OC)c1O 199425470 OVGXWLSKNFKXHF-UHFFFAOYSA-N 455.599 3.212 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222962408 BFUVIXHXASZGRO-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCC2)cc1 224517509 YCHXZCXANMJQBF-HSZRJFAPSA-N 459.612 3.152 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccs3)no2)s1)c1ccc(Cl)cc1 224630439 IGLRVHHXGVOBPS-UHFFFAOYSA-N 482.956 3.034 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 225082605 YADNDANOFDECSI-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225104607 SMFJWVMFQMTWGI-VQTJNVASSA-N 459.612 3.093 0 40 JGAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 225554404 PXVBNKLPIJIXAU-UTKZUKDTSA-N 499.054 3.412 0 40 JGAB CSc1ccc(C(=O)COC(=O)c2cnc(NS(=O)(=O)c3ccc(C)cc3)nc2)cc1 408529492 HKJDHMAGQHWNQR-UHFFFAOYSA-N 457.533 3.347 0 40 JGAB COc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408651468 BAFJZCCXXNREIE-LEABRGHYSA-N 496.519 3.069 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408651765 DUQGKWAHCSTZOZ-CYBMUJFWSA-N 465.289 3.315 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409119257 SAMTZJLMDBFRNI-GOBJLOIFSA-N 493.972 3.082 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)cc1 409263901 CTVYXDGUQQGWNX-UHFFFAOYSA-N 454.976 3.021 0 40 JGAB O=C(NC1CCCCC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)Cc2cccc(F)c2)C1 585107304 SRCWWCYYNQSTDI-RUZDIDTESA-N 453.562 3.277 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)ccc21 589711611 KNTABTMFLCPJKA-OAHLLOKOSA-N 476.533 3.442 0 40 JGAB Cc1ccc(Cn2nc(C)c(CCC(=O)N3CCCC[C@H]3CCNS(C)(=O)=O)c2C)cc1 622317010 IZKNQGKANASBFG-QFIPXVFZSA-N 460.644 3.110 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NC[C@H]3CCCN(C)C3)c2C1 643570829 MIQTXOWBJSOPMY-JOCHJYFZSA-N 472.674 3.285 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCC[C@@H]3CO)ccc2OCCCCCN1 643575120 GKUVSVQVVGPGEY-AREMUKBSSA-N 493.648 3.284 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 941743 JWKJMAGJTBRZLG-UONOGXRCSA-N 498.557 3.216 0 40 JGAB O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1 1404466 QNHUEBDJSZEWBY-UHFFFAOYSA-N 483.352 3.189 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1 3221041 DBRHIRVUPCNTKF-UHFFFAOYSA-N 450.516 3.258 0 40 JGAB Cc1nc2ccccc2nc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 3356408 JMSPHOMIANYHBT-UHFFFAOYSA-N 483.575 3.301 0 40 JGAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)cc1F 3525860 BDYRVBUUZJCGAP-UHFFFAOYSA-N 456.442 3.074 0 40 JGAB Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)CC2=O)cc1 4001751 RHPTXYQLSDCNMH-HXUWFJFHSA-N 493.589 3.190 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](C(C)C)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6301345 UDSQSBZWMGXIEP-RUZDIDTESA-N 490.608 3.380 0 40 JGAB CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]12 8296712 VTVLDSFMEHFFIM-HKUYNNGSSA-N 463.481 3.387 0 40 JGAB biogenic,in-vitro COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)cc(OC)c1OC 9366172 GLUFVGKTXPCHAR-UHFFFAOYSA-N 467.554 3.004 0 40 JGAB COc1ccc(OC)c(-n2c(SCC(=O)N3CCOCC3)nnc2-c2c[nH]c3ccccc23)c1 9382519 SBNOZZBSMMVSOL-UHFFFAOYSA-N 479.562 3.384 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2cccc(OC)c2O)cc1 9430171 DVLKKRRYOBURNW-XMMPIXPASA-N 491.544 3.283 0 40 JGAB CCn1c(CNc2ccc(Br)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9462740 HHPTXMZAHBGAHW-UHFFFAOYSA-N 479.400 3.452 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1 9507132 YWZCYHPQJPECSW-UHFFFAOYSA-N 493.651 3.452 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 9517461 NPDCNPKNVWSLGK-UHFFFAOYSA-N 483.594 3.204 0 40 JGAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1 9519034 RJNVPFYRWGJCHE-UHFFFAOYSA-N 472.387 3.250 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 9582973 CBZYOEHOJWHBCX-UHFFFAOYSA-N 464.499 3.312 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)Nc1cccc(C)c1C 9589494 YWUONIGRUGGGNG-UHFFFAOYSA-N 456.520 3.479 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)cc1OC 9668573 QHYDKHKHVLOUAQ-UHFFFAOYSA-N 454.548 3.230 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(-c2ccccc2)cc1OC 9701080 MNCGFQYEKBVNMP-UHFFFAOYSA-N 470.551 3.316 0 40 JGAB COc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9723479 FJBPOMAWLMGILH-UHFFFAOYSA-N 482.352 3.458 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(C)c1 9761614 GHHLDNIFYFKVKP-UHFFFAOYSA-N 478.910 3.147 0 40 JGAB CN1C(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2C1=O 9846268 WWQJHQSDSVUUFD-UHFFFAOYSA-N 452.717 3.455 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc(C(=O)OCC)c1 9955993 WUKATHGFVVVEMA-FQEVSTJZSA-N 452.507 3.070 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)OCc1ccccc1 11666270 DYCSCIYXGBZJMT-UHFFFAOYSA-N 468.560 3.162 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(CCOC)C(=O)CNC(=O)c1cccs1 12488309 RWVOVJSSRGSVKG-NRFANRHFSA-N 475.611 3.008 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497596 GDURRJYTWFTNDI-QPXQOZNCSA-N 460.502 3.080 0 40 JGAB NC(=O)CCN(C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1 12523608 GCHNIFLEDQHJHK-UHFFFAOYSA-N 474.970 3.343 0 40 JGAB C[C@@H](CNC(=O)c1ccc(CCNS(C)(=O)=O)cc1)c1nc2ccccc2n1C(F)F 12556740 WCWCEQCPULKDBR-AWEZNQCLSA-N 450.511 3.057 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(OC(F)(F)F)cc1 12661897 MNVNOCJZMRGAPO-VBKZILBWSA-N 480.395 3.401 0 40 JGAB biogenic NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N 12710972 FGKZRXMOVYPTEB-GOSISDBHSA-N 469.592 3.333 0 40 JGAB Cc1occc1-c1nnc(SCC(=O)NCC(C)(C)N2CCOCC2)n1-c1ccccc1 12777770 QHPKFRRQAGKAFQ-UHFFFAOYSA-N 455.584 3.155 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COc1cccc(-n2cnnn2)c1 12789281 MGGSXVBZUFJUKV-UHFFFAOYSA-N 453.480 3.486 0 40 JGAB Cc1ccc(/C=C/c2nc(SCC(=O)N3CCCc4cc(S(=O)(=O)N(C)C)ccc43)n[nH]2)o1 12843859 RBCJRFBCRRQUSE-DHZHZOJOSA-N 487.607 3.198 0 40 JGAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)c(C)nc2c1 12871038 KINPYLLKVFCVTR-UHFFFAOYSA-N 477.945 3.491 0 40 JGAB Cc1cccc2cc(CN(CCCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 13500296 CRGFLNSIKNHSSP-DEOSSOPVSA-N 495.672 3.500 0 40 JGAB CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13505728 BLFBNOYXKXRHJE-VWLOTQADSA-N 498.580 3.202 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565599 VWHMESCRYOWGMY-VWLOTQADSA-N 493.629 3.165 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685064 RUKJOSLNJCHGCC-UHFFFAOYSA-N 494.013 3.146 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 14094395 FNRZAQZTVWUYKL-HDICACEKSA-N 473.595 3.358 0 40 JGAB COc1ccc(NC(=O)CN[C@H](C)c2cccc3ccccc23)cc1S(=O)(=O)N1CCOCC1 14160845 HHUTVKDUDSUJGF-GOSISDBHSA-N 483.590 3.159 0 40 JGAB O=S(=O)(Nc1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1)c1ccc2c(c1)OCCO2 14265008 SZOAZAJSIQFSOL-UHFFFAOYSA-N 492.439 3.459 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCCOc2ccc(C(C)=O)cc2)NC(=O)N[C@H]1c1ccco1 18268674 DOZRWFMCZOUQBT-QFIPXVFZSA-N 470.478 3.056 0 40 JGAB Cc1noc(C)c1CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 19626382 OIDBGMNLGCNTJI-UHFFFAOYSA-N 477.565 3.238 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cccc(C)c3)n2C)S(C)(=O)=O)cc1 19925907 YHEIOQYOHFSFMX-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20111267 OUVSAAUSKWGCPS-DEOSSOPVSA-N 480.634 3.472 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 20150591 ADXRQEPQUMLPQE-KEXUJGGDSA-N 460.502 3.080 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1 20451745 PYOOGDXWNGRRPP-UHFFFAOYSA-N 455.580 3.302 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1I 20451788 LPVIXOOTPIZBDW-LLVKDONJSA-N 477.320 3.357 0 40 JGAB CCn1c(CN2CCOCC2)nc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21 20893216 RLIYRNWKELNSIE-UHFFFAOYSA-N 454.527 3.167 0 40 JGAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)s1 23298501 SNOHZHLUQJDOJH-UHFFFAOYSA-N 470.547 3.099 0 40 JGAB O=C(c1ccc(I)cc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 24292859 FSZLIRVBSRDHOH-UHFFFAOYSA-N 480.331 3.361 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610210 XLZKZGVOKSNDNR-UHFFFAOYSA-N 461.559 3.144 0 40 JGAB Cc1ccc(C(=O)C2CCN(C(=O)c3ccccc3S(=O)(=O)N3CCOCC3)CC2)c(C)c1 25303209 PCWUXWSJDVJLPE-UHFFFAOYSA-N 470.591 3.059 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nn3cnc4scc(-c5ccccc5)c4c3=O)CC2=O)c(OC)c1 27152530 ZELDDZWYANTRAS-MRXNPFEDSA-N 490.541 3.265 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 30754281 CTKHKEBOFSSAMQ-UHFFFAOYSA-N 481.368 3.358 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)CC2 31239720 QVSMXJIYNSDYIW-KRWDZBQOSA-N 464.609 3.059 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)CCC(=O)N4)c12 33066557 RMPFBQWGDQJPAJ-KRWDZBQOSA-N 479.562 3.114 0 40 JGAB CCCCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@@H](C(=O)NCC)C4)sc3c2=O)cc1 33141283 ITUZTQCZFMUISV-GOSISDBHSA-N 496.637 3.187 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 34798101 OTCCCIOLARWBMK-XLIONFOSSA-N 465.616 3.241 0 40 JGAB O=C1N[C@H](c2ccccc2I)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 35023083 ZTYSARJBUXUBCK-JJRVBVJISA-N 490.219 3.395 0 40 JGAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c(C)n1C1CC1 36447694 QFVHJYYTOZHPKG-UHFFFAOYSA-N 486.457 3.453 0 40 JGAB COc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38188054 ZLOHVJMGDNZBLM-RTBURBONSA-N 469.929 3.438 0 40 JGAB Cc1nccn1-c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cn1 40118529 YSCCYIFLZHTGNW-UHFFFAOYSA-N 465.579 3.104 0 40 JGAB COc1ccc(NC(=O)c2ccc(=O)n(C)c2)cc1S(=O)(=O)Nc1ccc(Br)cc1 40118655 ZHYFBRMAXFOYEZ-UHFFFAOYSA-N 492.351 3.210 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccsc3)CC2)cc1N1CCCC1=O 49522482 FISTXNQJZJJWAT-UHFFFAOYSA-N 454.596 3.150 0 40 JGAB COc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1OC 67301660 CVOUVNGAWYVRLM-UHFFFAOYSA-N 457.914 3.063 0 40 JGAB COc1ccc(CN(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)C2CC2)cc1 89914310 GEZABJXRFIOXAG-QHCPKHFHSA-N 486.366 3.416 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H](N2CCC(C(=O)Nc3ccccc3O)CC2)C1=O 101490853 IHKVSBNKMQGERT-LJQANCHMSA-N 471.941 3.345 0 40 JGAB O=C(N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102373638 LMOPTFJQBDSXEM-VKFLQFAXSA-N 458.958 3.376 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3I)C2=O)cc1 107934013 BCLUSGRTYGZYKG-YBEGLDIGSA-N 461.259 3.131 0 40 JGAB COCCOc1ccc(S(=O)(=O)NC[C@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)cc1 109033294 UPIFAQLVUCLGBA-IIBYNOLFSA-N 486.993 3.245 0 40 JGAB CCOc1ccccc1N(CC(=O)N1CCN(CC)CC1)S(=O)(=O)c1ccc(SC)cc1 113937351 IEQBOABYUGBPBR-UHFFFAOYSA-N 477.652 3.167 0 40 JGAB C[C@H](OC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](NC(=O)OC(C)(C)C)C(=O)O 211786509 FKRTXLMOZHWXCJ-NYHFZMIOSA-N 498.532 3.435 0 40 JGAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)c1 214649775 XIAOGAAVRYZFJY-KGENOOAVSA-N 452.532 3.469 0 40 JGAB C[C@@H](C(=O)NCc1nc(-c2ccccc2Cl)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222653623 QFLSZOPEFAWVGE-NSHDSACASA-N 470.885 3.139 0 40 JGAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224015550 SNPSOIKBAIOYDR-CYBMUJFWSA-N 461.367 3.352 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224106972 CUMPDEDQPOFRSR-JOCHJYFZSA-N 459.612 3.013 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1 225071576 WRKOSEQQRALFHB-CQSZACIVSA-N 474.564 3.078 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225513918 UEZNIFMJCKSHGH-HXUWFJFHSA-N 455.580 3.352 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225658248 SIZZPQQLXIYUEN-ZDUSSCGKSA-N 459.553 3.120 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 260877949 HMLDQPGGAHBXPG-VQTJNVASSA-N 489.638 3.183 0 40 JGAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1OC 408592677 NXWVMQHSANNATJ-UHFFFAOYSA-N 468.959 3.405 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1OC 408597350 YLYRAKHBYKAHCV-UHFFFAOYSA-N 471.558 3.457 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 408630277 QXRZWODIPGAUMF-UHFFFAOYSA-N 450.520 3.239 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 409083337 ADWKNWABDZHHDY-IGCGCMMHSA-N 478.704 3.164 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376232 WEXHDZMRLBMMFT-UHFFFAOYSA-N 482.562 3.440 0 40 JGAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(F)c(Cl)c1 409393925 ZHFGUAPJBVZJAA-UHFFFAOYSA-N 474.949 3.397 0 40 JGAB CC1(C)CCCN(CC(=O)N2CCN(CCO)CC2)Cc2cccnc2Oc2ccccc2OC1 643575543 KACLERLFLYICBR-UHFFFAOYSA-N 482.625 3.011 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)NC1CCCC1)CC2 1549174836 SEWZBSVEEQQDHX-QFIPXVFZSA-N 452.599 3.354 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 2642355 IZQBDWKYQRFGMU-UHFFFAOYSA-N 467.528 3.406 0 40 JGAB Cc1nnc(SCC(=O)N2CCC(C(=O)Nc3nccs3)CC2)n1Cc1ccccc1 3407648 IABPAJXIJVKWPW-UHFFFAOYSA-N 456.597 3.061 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1 3430830 IGKFJPFPWMGILT-UHFFFAOYSA-N 475.534 3.046 0 40 JGAB CC(C)CNC(=O)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 3536055 HSHRMRQDXZRERP-UHFFFAOYSA-N 453.524 3.237 0 40 JGAB Oc1nc2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3 8772718 BOHJXZZTIBRQJP-OAQYLSRUSA-N 468.583 3.342 0 40 JGAB C[C@@H]1CC(=O)c2c(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)ccc(F)c21 9050968 KOWWVHKLRBPLFB-GFCCVEGCSA-N 467.902 3.409 0 40 JGAB Cc1ccccc1Cn1nc(C)c(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)c1C 9290160 YYRWGILRQSLSFB-UHFFFAOYSA-N 469.592 3.420 0 40 JGAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@@H]2c2ccc(C)s2)cc(OC)c1OC 9349220 OERYRPPUNPWULN-OALUTQOASA-N 470.551 3.007 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1 9427549 YMWSCXHYDYVKOA-UHFFFAOYSA-N 477.608 3.449 0 40 JGAB Nc1nc(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)nc(Nc2ccccc2)n1 9468931 GSNVZZCOGXSGRG-AREMUKBSSA-N 465.517 3.387 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCCCC1 9511955 KDLXNAFJAYVJLS-UHFFFAOYSA-N 450.991 3.386 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 9546779 XNXRGLUGFGRCBZ-UKRRQHHQSA-N 454.643 3.248 0 40 JGAB CCOc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(F)cc3)nn12 9569026 CGMGEXYUSONPKQ-UHFFFAOYSA-N 453.499 3.293 0 40 JGAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 9587033 FOLQSFIFCPDYRE-HSZRJFAPSA-N 467.503 3.113 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(OC)c1 9761798 XAGCJRQEPDZWDG-UHFFFAOYSA-N 457.870 3.089 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1C)c1c(Cl)cccc12 9872325 JCLSOGHJWCWBJP-JOCHJYFZSA-N 472.954 3.229 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccc(C)cc1)c1c(C)cccc12 10335573 PZFVVPCMHXDJRS-DEOSSOPVSA-N 466.563 3.274 0 40 JGAB CCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(Cl)cc3)n2)CC1 11835423 YZYLOZUQIXBIML-UHFFFAOYSA-N 450.948 3.282 0 40 JGAB COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c(=O)c21 12322007 YJHNFGIILCLMIM-LJQANCHMSA-N 487.560 3.302 0 40 JGAB Cc1ccc(NC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)nc1 12521603 FQKBSNHFALCEHC-SFHVURJKSA-N 451.552 3.455 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCSc2nccn2C)c1 12530409 KIOYAGKIFPGICI-MRXNPFEDSA-N 456.593 3.082 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)cc1C 12581493 LTBQOZDVCBQZJF-HSZRJFAPSA-N 484.597 3.483 0 40 JGAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 12738602 BFCQIGJPKJFEJW-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12776528 HKHOLSTYULKLKD-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(C)C)cc1 12860369 ZWRYNCSKSCPGLK-DEOSSOPVSA-N 488.606 3.381 0 40 JGAB O=C(CC1(CC(=O)N2CCOCC2)CCCC1)OCc1nc2ccccc2c(=O)n1Cc1ccco1 12869558 GXBHRIJIEUHSEO-UHFFFAOYSA-N 493.560 3.280 0 40 JGAB Cc1cc(=S)n(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C(C)C)n1 12882170 DSRKVEQLCCSBBO-UHFFFAOYSA-N 478.640 3.170 0 40 JGAB O=C(Nc1ccccc1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)C1 13083936 QURRVNOSGGMWMZ-IBGZPJMESA-N 497.577 3.169 0 40 JGAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21 13112632 RAKPFLPOAFNVNU-VWLOTQADSA-N 490.581 3.429 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)cc1 13113390 IMBDIEZRZGHZNB-UHFFFAOYSA-N 477.637 3.246 0 40 JGAB CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 13135040 ZWDDMFPJNOABTM-UHFFFAOYSA-N 459.568 3.321 0 40 JGAB Cc1nc2ccc(NC(=O)CCn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)cc2s1 13163369 UYWKSNYQSAZIJN-UHFFFAOYSA-N 486.575 3.326 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508681 AXJOWGHPMISMLG-HSZRJFAPSA-N 481.553 3.477 0 40 JGAB COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 13570904 COKPKVYRQMQBKF-UHFFFAOYSA-N 498.555 3.441 0 40 JGAB O=C(O)/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccccc1 13576927 WVGCSRNGZQGWRF-WGPCLECKSA-N 487.487 3.492 0 40 JGAB CCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)c2ccccc2c1=O 14095225 KMSHOTSMWOYVME-UHFFFAOYSA-N 486.594 3.488 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O 16794314 RGLKTQUYCNDMAH-BONVTDFDSA-N 486.377 3.479 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2NC(=O)c2ccco2)NC(=O)N[C@@H]1c1ccco1 18358715 PPSZXJXOCSGVIC-HXUWFJFHSA-N 479.445 3.153 0 40 JGAB CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077462 OYPDAKYROVYYRQ-UHFFFAOYSA-N 486.575 3.121 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1 19527942 PPVMHMWJGCIVAO-HSZRJFAPSA-N 465.602 3.145 0 40 JGAB Cc1cc(C(=O)COC(=O)CSc2nc3ccccc3o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 21373959 MFIVQGLGAYPWAQ-OAHLLOKOSA-N 462.549 3.124 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1 22271263 CCEQARFSOSRTJU-RUZDIDTESA-N 482.602 3.342 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NN1C(=O)NC2(CCCCC2)C1=O 23968544 YEGYTUIJHZIAIA-UHFFFAOYSA-N 494.552 3.451 0 40 JGAB COc1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1S(=O)(=O)Nc1ccccc1Cl 26799969 WASWWVCAPOFROC-UHFFFAOYSA-N 486.941 3.456 0 40 JGAB Cc1cc(N2CCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)CC2)nc(C(C)C)n1 27017009 XFWDQLWDHSWUGE-UHFFFAOYSA-N 454.600 3.036 0 40 JGAB Cc1nonc1CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 32106457 PQMUZDJVZJQCDN-XMMPIXPASA-N 461.522 3.382 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)c1 32479387 SVCYTUOKBDDCKO-UHFFFAOYSA-N 492.557 3.216 0 40 JGAB O=C(c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1)N1CCN(c2ccccn2)CC1 32952127 POMNDPIRDNZXLU-UHFFFAOYSA-N 483.557 3.405 0 40 JGAB CN(CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C#N)cc1 33095847 OOIBREIPYQSITI-IBGZPJMESA-N 495.388 3.115 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n1C 33803822 OJTUFUXWXQNCFB-MRXNPFEDSA-N 483.594 3.373 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 33853214 KZLWLYAZKLRSHS-MDTICMOCSA-N 469.900 3.227 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)c(Cl)c1)c1ccccc1 34690797 BAWMFRFJWULZAN-MRXNPFEDSA-N 459.955 3.470 0 40 JGAB C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)c21 35269555 XCWHINLKQMCRON-XIGGPMKKSA-N 494.496 3.008 0 40 JGAB biogenic Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OCC(=O)N(C)Cc1ccc(OC(F)F)cc1 40012686 MGLNLVMKHRWDGW-UHFFFAOYSA-N 471.460 3.475 0 40 JGAB CC(C)(C)CCN1CCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 40157610 YAGCBWJNOQDKHG-OAQYLSRUSA-N 499.681 3.303 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(Br)c4)ncn3n2)cc1 51316958 YCXIZFSJBPUBGH-UHFFFAOYSA-N 482.338 3.036 0 40 JGAB O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2cc(Cl)ccc2-n2cnnn2)CC1 58153107 OVYXLMSIBNBWKC-UHFFFAOYSA-N 460.325 3.349 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c1 67300700 DHBKFYCURAANPB-UHFFFAOYSA-N 454.914 3.004 0 40 JGAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)NCCc4cccs4)c3)n2)cc1OC 90610076 GCBKGCJSOMVRQY-UHFFFAOYSA-N 466.519 3.003 0 40 JGAB CC(=O)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100281588 WUZSCEDHOLDQTQ-BXWIXXPZSA-N 455.510 3.459 0 40 JGAB COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(Br)ccc21 100872523 QMJWDDBRYHVARE-VZCXRCSSSA-N 498.424 3.103 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 101467385 NXTILTKONQHECS-DLQIGINHSA-N 486.524 3.274 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@H]2C(=O)N1c1ccc(F)cc1 102819939 GGPQCHVNGRHCAI-JKSUJKDBSA-N 471.246 3.132 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)cc1 105791412 CXKKVOSNNGRJLU-VJBWXMMDSA-N 498.668 3.014 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222493870 QDWPBEKTRFNOQM-HSZRJFAPSA-N 473.639 3.256 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222603766 DWLNLFWNTWKTAN-OAHLLOKOSA-N 488.516 3.083 0 40 JGAB COC(=O)c1cn(C(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccccc12 222647174 CDMKCRGNEVXSBO-UHFFFAOYSA-N 470.547 3.494 0 40 JGAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224799726 SKJZZLIDEPVZGZ-HXUWFJFHSA-N 450.532 3.099 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1c(C)cc(Br)cc1C 226057309 PGVOAHSCBYBZKD-UHFFFAOYSA-N 459.337 3.473 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245229817 GKCOZSDBJLATDI-RGYUWNBKSA-N 498.535 3.285 0 40 JGAB Cc1cc(Nc2ccc(C(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5ccncc45)C3)cc2)nc(N)n1 257201972 AJWUHFWJKNQIMP-MHZLTWQESA-N 498.591 3.158 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)C[C@H]3C[C@H]21 257246976 IWUIVQNLZXJJFX-KJFBJOSPSA-N 480.561 3.449 0 40 JGAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)NC(c1ccccc1)c1ccccc1)C2 257315144 VABLYRQVYGOWDR-KXTWMDTESA-N 482.628 3.434 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC[C@H]1CCCO1 408557263 GCZNJNGXKFRKQR-QGZVFWFLSA-N 458.458 3.180 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 408651527 BFRLOXYZHMVVPK-IBGZPJMESA-N 452.507 3.487 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2CC)cc1 409155613 LUUONNJMHRCHNK-QGZVFWFLSA-N 473.643 3.485 0 40 JGAB COc1cc2nc(C)n(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)c(=O)c2cc1OC 524732135 YUMMPEVEISFVLZ-WOXZAOIMSA-N 492.620 3.144 0 40 JGAB biogenic CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccccc3F)CCO2)C1=O 643557702 VMXAJYFZNPMUCL-MHZLTWQESA-N 484.568 3.456 0 40 JGAB Cc1noc(C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643559379 UIVBFQSULWOFSO-IBGZPJMESA-N 490.988 3.130 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 2661003 SNBKQSKJCVUVNM-FQEVSTJZSA-N 468.506 3.351 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc(C(F)(F)F)c1 3317258 QSDGVHAHFRDLIQ-UHFFFAOYSA-N 476.498 3.350 0 40 JGAB CC(C)OC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)OC(C)C)C(=O)C[C@]1(C)O 4177325 DAZUGCLDGIPVCF-UGNRZPKXSA-N 455.345 3.392 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc12 6244821 FJDOLSKOFWLDLA-CYFREDJKSA-N 456.550 3.463 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6462121 WQFOLGIJWFSVBW-QGZVFWFLSA-N 473.555 3.007 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@H]1c1ccc3c(c1)OCCCO3)C2=O 8724384 YCCHJOCHKAXOEY-HTHJYTGDSA-N 455.555 3.402 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 8769180 JGCJTZYXXRWQMW-JBXUNAHCSA-N 495.491 3.185 0 40 JGAB COc1ccc(-c2n[nH]c(NC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)n2)cc1 8935636 FCRJUXPQGCHEGB-UHFFFAOYSA-N 460.471 3.110 0 40 JGAB CCc1nnc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 9227155 SAUXRJDWTYBWDS-ZDUSSCGKSA-N 453.499 3.484 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1 9453359 HTIYRCQUQUNSOO-UHFFFAOYSA-N 455.931 3.442 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3C(C)=O)C2=O)cc1 9585611 BMFUXWWCODMUSR-UHFFFAOYSA-N 487.512 3.341 0 40 JGAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cc(C)c(OC)cc3C)cc2)nn1 9650646 CWELWBXASGAKQD-UHFFFAOYSA-N 461.565 3.363 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 9712204 GMLYETIBJKWWEF-UHFFFAOYSA-N 471.608 3.185 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9969297 TWIVXBPXSYYHSU-GOSISDBHSA-N 452.891 3.124 0 40 JGAB Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCOc3cccc(C(F)(F)F)c3)nnc12 9969528 JKRJURQXAZFSNZ-UHFFFAOYSA-N 479.484 3.179 0 40 JGAB COc1ccc(-c2nnc(O)c3c2[C@H](c2cccc(Br)c2)n2nnnc2N3)cc1 10295690 MMAZDVCWXZUDOM-KRWDZBQOSA-N 452.272 3.302 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 11027644 DYWPHBDPRKKCKJ-LJQANCHMSA-N 460.552 3.444 0 40 JGAB COc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)cc(C)c32)cc1 11692638 WLJCXPBCTZZLFE-HSZRJFAPSA-N 452.536 3.014 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1 12539839 JJPLIXIACBFLQZ-SFHVURJKSA-N 471.579 3.252 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cccc(-n2cccc2)c1 12553310 ZXUJCQAPDSCKHF-KRWDZBQOSA-N 455.536 3.220 0 40 JGAB CC[C@@H]1c2ccsc2CCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12556865 KIZDPVZVIHDYOH-GOSISDBHSA-N 460.625 3.354 0 40 JGAB Cc1sc2nc(CSCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)[nH]c(=O)c2c1C 12678674 ZIKLHCKWWQIBBB-UHFFFAOYSA-N 492.648 3.258 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12679968 NXWOBZMIXVSUNX-UHFFFAOYSA-N 484.607 3.190 0 40 JGAB C[C@H](C(=O)Nc1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12893098 ANCPPIISPBYHQH-MRXNPFEDSA-N 479.549 3.110 0 40 JGAB O=C(c1ccccc1Br)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12911780 DILBWFRFQKXAQG-UHFFFAOYSA-N 463.397 3.475 0 40 JGAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)o1 12925199 CGZMYQDATBBQTO-CYBMUJFWSA-N 450.542 3.444 0 40 JGAB COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC 12985655 RSGMTTVRSVNXKS-SDNWHVSQSA-N 473.547 3.318 0 40 JGAB Cc1ccc(NC(=O)/C=C/c2ccccc2Br)cc1S(=O)(=O)N1CCOCC1 13012339 GEYIAMNZXNYGJI-VQHVLOKHSA-N 465.369 3.430 0 40 JGAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 13108046 KXCMQMDGACFPKF-UHFFFAOYSA-N 493.014 3.139 0 40 JGAB COc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1 13504412 PPXQXMZBGFBJCO-OFNKIYASSA-N 468.989 3.426 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509200 XONFUOXAGNMCRQ-AREMUKBSSA-N 487.560 3.285 0 40 JGAB COC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 13584770 HRQJVXBDKDHNEF-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB COc1ccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)c(OC)c1 13728128 WOOGWTOYIGASHN-UHFFFAOYSA-N 468.506 3.068 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2F)cc1 13930335 CTSMBRKUOWDAPE-KRWDZBQOSA-N 474.583 3.119 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)C1(CC(=O)N2CCOCC2)CCCC1 14069860 ISDAXQQAILEWLI-MRXNPFEDSA-N 466.962 3.337 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)[C@@H]1CCS(=O)(=O)C1 14240633 CGVLMNYSSUDMON-SJLPKXTDSA-N 487.603 3.182 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3cccc(OC)c3)nc12 23126039 IDDAVPOYMBURAT-UHFFFAOYSA-N 489.576 3.340 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)ccc1OCc1ccccc1 23819219 HZOFACONYOHNIB-QYBDOPJKSA-N 465.550 3.391 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CN4CCN(C(=O)c5cccs5)CC4)C3=O)ccc2c1 23955942 IUSPECJUWDLGKY-VWLOTQADSA-N 478.574 3.092 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCN(C/C=C/c2ccccc2)CC1 24613120 MYCLWVSLRABORZ-RMKNXTFCSA-N 485.625 3.225 0 40 JGAB Cc1ccc2nc(COc3cccc(C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c3)cn2c1 24778241 XJMADJIPTJTXAV-UHFFFAOYSA-N 494.559 3.160 0 40 JGAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 27703085 MENBLJZNAYBNOH-XUDLPTGHSA-N 475.567 3.494 0 40 JGAB Cc1ccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 28468943 TYYZVCVMKNMMLJ-UHFFFAOYSA-N 473.595 3.024 0 40 JGAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 28970529 RNFMMKUUOJDOKW-UHFFFAOYSA-N 451.474 3.273 0 40 JGAB Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 29796432 IQJCBERECLOKKI-LLVKDONJSA-N 474.867 3.218 0 40 JGAB Cc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccc2c(c1)OCO2 33281225 CZTJQXRPCGQVIX-UHFFFAOYSA-N 498.499 3.336 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3ccccc3F)C2=O)o1 33563657 RQTZZRZYKREASB-UNOMPAQXSA-N 493.447 3.316 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1Cl 35058240 VVXBLOXJKLLDSY-UHFFFAOYSA-N 489.937 3.266 0 40 JGAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 35436198 NBMOHAQUCNFPIU-UHFFFAOYSA-N 499.658 3.438 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc21 36365891 HCBQWPVGLMPYRD-QFIPXVFZSA-N 486.366 3.432 0 40 JGAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(Cl)c4)c3=O)n2)cc1 38486646 KXVOBYHILKJLMQ-UHFFFAOYSA-N 463.885 3.187 0 40 JGAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(N2CCCCC2)cc1 40159208 NCOPKDPCKCZNKR-IDPBPBMLSA-N 455.555 3.111 0 40 JGAB Cc1ccc(C)c(OC2CCN(C(=O)NCC[C@](O)(c3nccn3C)C(F)(F)F)CC2)c1 48326748 DJGZLRCPTLJJAD-NRFANRHFSA-N 454.493 3.430 0 40 JGAB O=C1NCCC[C@H]2c3c(cc(Br)c(O)c3Br)O[C@@]12N1CCCCC1 57063901 NITFWLKPVKKRHZ-DYZYQPBXSA-N 460.166 3.485 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 57493360 WSOJFLOOXFIISN-UHFFFAOYSA-N 467.478 3.087 0 40 JGAB O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 58170317 RNXWTSCSLNNZTC-HXUWFJFHSA-N 450.930 3.223 0 40 JGAB COc1cc(C(=O)Nc2cc(C(C)(C)C)nn2Cc2ccccc2)cc(OC)c1OCC(N)=O 58638273 WGWCGNZRNYZARL-UHFFFAOYSA-N 466.538 3.363 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287563 OFKAAQJMSJSFJC-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1CCO 67301417 ZRADXSLGFUAPGD-UHFFFAOYSA-N 481.421 3.367 0 40 JGAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCCc4cccnc4)cc32)n1 96156385 JYOJAKWWFXSSHF-JOCHJYFZSA-N 481.560 3.414 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCn1ccc3ccc(Cl)cc31)C=C2 96230689 JXDXUKIHBZYZRU-UHFFFAOYSA-N 453.926 3.484 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccccc3C)C2=O)cc(OC)c1OC 96398798 MCPLSRDJSZJFRU-CPNJWEJPSA-N 456.520 3.487 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 96551239 OAKZOPPGKJTKKW-YBFXNURJSA-N 472.519 3.187 0 40 JGAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@]3(C)C[C@@H]1CC(C)(C)C3)C2=O 103115361 WRYZCGJOJNHAPK-WAJMBDEPSA-N 461.603 3.094 0 40 JGAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)s1 222677839 KTUVGCVFBSBJBY-KRWDZBQOSA-N 476.605 3.472 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223184896 SVVDNMDMHNLOGZ-FQEVSTJZSA-N 455.942 3.270 0 40 JGAB COc1cccc(N(CCCC(=O)NCCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 223225848 IQCRVPJZXFHXMX-UHFFFAOYSA-N 464.584 3.008 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223252830 BYFPMTKALGCFEN-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223283762 MDJJLCZWRJHQDG-JOCHJYFZSA-N 473.639 3.483 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccccc2)cc1 223720121 CLSDHYSJDRVPGD-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 224093146 WQWRSQRBIAUJFW-JOCHJYFZSA-N 460.596 3.323 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225180685 XTIPHWQCQDXOHX-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB COc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655625 GTEHYGWEKSHEJH-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2Cc2ccccc2OCc2cccnc2)c1 257299258 RPIBDLZIYDLIAZ-VWLOTQADSA-N 458.562 3.426 0 40 JGAB COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3c(C)nn(C)c3C)C2)cc2ccccc12 257324854 WQMHVLKCMXFFNH-HXUWFJFHSA-N 450.587 3.462 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260958152 KULGQLZDADQGMP-SFTDATJTSA-N 473.639 3.401 0 40 JGAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 408526768 CGVJEQQRRIARFB-UHFFFAOYSA-N 497.592 3.340 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 408593912 QPIABRMIFHKVBE-UHFFFAOYSA-N 496.004 3.237 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 408597155 XPIBPUBHPZIEKA-HNNXBMFYSA-N 469.567 3.363 0 40 JGAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1 408628061 SJMIVIBMWJUOBQ-UHFFFAOYSA-N 486.421 3.027 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1 409006316 NASZVOMFGUKLLS-UHFFFAOYSA-N 450.601 3.120 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409128476 IJLXQVUFWJTDNP-OAHLLOKOSA-N 467.551 3.306 0 40 JGAB COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 524729954 PEQOBKZQNKHKMP-ZLDUKWBASA-N 492.620 3.322 0 40 JGAB biogenic CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NC3CCN(C)CC3)c2C1 643575818 OVSZWSPUNPDWBA-UHFFFAOYSA-N 458.647 3.038 0 40 JGAB CN1CCCCCCCCCCCOc2ccccc2C(=O)N[C@H](C(=O)N2CCOCC2)CC1=O 643578518 XOZWDPLJWZHBGN-QHCPKHFHSA-N 487.641 3.396 0 40 JGAB COCC12CCCCN(C(=O)C3CCN(C)CC3)CCOc3ccccc3C(=O)N(CC1)CC2 643579128 UKDBLKHULTWKFJ-UHFFFAOYSA-N 471.642 3.289 0 40 JGAB COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1 1857797445 FWZAWAUZXYCBKZ-NSHDSACASA-N 479.434 3.432 0 40 JGAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 879708 XDUBSLFUMKVCHW-UHFFFAOYSA-N 480.634 3.136 0 40 JGAB O=C(c1cccc(F)c1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 1352178 XDNDSBJORODTIS-UHFFFAOYSA-N 466.904 3.375 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCCCc1ccccc1 2636549 JNXFMWYODBHEIT-UHFFFAOYSA-N 492.597 3.339 0 40 JGAB CC(C)CN(C(=O)CN(C)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3355418 JHYAOCDCLPIKPY-UHFFFAOYSA-N 484.428 3.203 0 40 JGAB CC(C)N(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(C)C 3433771 BSMYRJATSRCZQA-UHFFFAOYSA-N 458.580 3.236 0 40 JGAB CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(OCc2ccccc2)cc1 4108504 OJSVJSVBTNXCCH-JTKRFKOTSA-N 454.519 3.432 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 6237839 QDZZGUOPIBPZIO-XXMKCSCWSA-N 498.560 3.487 0 40 JGAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 8604889 SPVAKZWPYHZHAN-UHFFFAOYSA-N 452.504 3.477 0 40 JGAB Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 8666808 GHUSVRPZAJKLNX-UHFFFAOYSA-N 489.315 3.097 0 40 JGAB aggregator O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8705777 PVZAXOWCFZRETM-NRFANRHFSA-N 459.543 3.244 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cn1cnc2c(C)cccc2c1=O 8983000 MTRSFOINXGNXHE-UHFFFAOYSA-N 451.914 3.034 0 40 JGAB O=C(CSCc1cccc(S(=O)(=O)N2CCOCC2)c1)N[C@@H]1CCCc2ccccc21 9127427 KVYPMQISQWWBIF-JOCHJYFZSA-N 460.621 3.135 0 40 JGAB CCOC(=O)[C@@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)C1 9152445 FFMMNMCIGIEFBM-QGZVFWFLSA-N 479.562 3.198 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C4CC4)s3)n2C)c(C)c1 9302572 GEPXPWYPFPZXOC-UHFFFAOYSA-N 457.585 3.073 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(c3ccccc3F)CC2)cc1 9338813 SJXFQRHFHBMKJW-UHFFFAOYSA-N 495.623 3.154 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1Br 9356423 KYMSMIMVXVNGGF-CYBMUJFWSA-N 469.357 3.167 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)COC)scc12 9381623 KNUKXQKPKKTWGL-UHFFFAOYSA-N 455.414 3.228 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)C1 9427747 MVSAVMNQJQJIMJ-HZPDHXFCSA-N 498.561 3.427 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCC(c2nc3ccccc3s2)CC1 9448810 HZVFPOVSQIAIKQ-AWEZNQCLSA-N 492.648 3.155 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)NCc1ccc2c(c1)OCO2 9451153 JEYARZDRRICWCH-UHFFFAOYSA-N 489.575 3.140 0 40 JGAB CN(Cc1ccc(Br)s1)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9460271 CUNODQIACBYRCX-CQSZACIVSA-N 473.414 3.240 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)cc1 9584423 DPNSBRCHFJEBKP-UHFFFAOYSA-N 464.547 3.019 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 9741101 UFIGTUPCQLAMEV-HXUWFJFHSA-N 453.513 3.229 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c(C)n2n1 10027525 VXQIOCQGUAAOIS-UHFFFAOYSA-N 452.584 3.273 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccccc2Cl)n2nnnc2N1 10231989 OHSVVIFZZKTXRG-INIZCTEOSA-N 474.702 3.414 0 40 JGAB Cc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCCCCC2)cc1 11998715 OXFAREWJKXWRDU-HSZRJFAPSA-N 469.607 3.409 0 40 JGAB COc1cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C[C@H]2CCCO2)cc(Cl)c1OC 12551401 ZGZXSWXNVWBQHJ-QGZVFWFLSA-N 496.951 3.451 0 40 JGAB O=C(c1cccs1)N1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 12688987 SFNXWKYMUIUCTK-UHFFFAOYSA-N 458.543 3.105 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccco4)C3=O)[C@H](c3ccco3)C2)cc1 12753657 YRIMNHXRZWTXKQ-MHECFPHRSA-N 462.462 3.026 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)c1C 12929184 ULQMQFQMWPSSRD-UHFFFAOYSA-N 475.014 3.317 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 12983832 DOGYETRIJMMIHQ-INIZCTEOSA-N 459.568 3.397 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)s1 13086586 XIOLUIYVJBQDIE-UHFFFAOYSA-N 455.569 3.304 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C[C@@H]1Sc2ccccc2NC1=O 13163953 LFZPQKKJDAORNS-INIZCTEOSA-N 453.442 3.485 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 13682031 KYSPYIUVPVVTTJ-UHFFFAOYSA-N 488.543 3.399 0 40 JGAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3cccc(C)c3)n2CC)s1 13956357 KLDRFPHKTLZFGT-CYBMUJFWSA-N 459.601 3.321 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 14200755 WBVKLGSYQZFFGR-GJZGRUSLSA-N 492.648 3.155 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 14201583 CPKCAUHFPWDCAO-YJYMSZOUSA-N 459.900 3.334 0 40 JGAB CC1(C)CC(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC(C)(C)N1 14350944 PABHMFFLFKUDOD-OAHLLOKOSA-N 486.476 3.275 0 40 JGAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]2[C@@H]2CCCN21 16011448 QQXCKEPALCQHTB-KHTISZTLSA-N 465.937 3.342 0 40 JGAB Cc1cc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c2ccccc2)no1 16128653 PMBWPHQBSMHZPL-SPLOXXLWSA-N 469.519 3.230 0 40 JGAB O=c1nc2s/c(=C\c3ccc(Br)cc3)c(=O)n2nc1Cc1ccc(Cl)cc1 16735547 RZKJAFFIONONBU-YBEGLDIGSA-N 460.740 3.066 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccco3)c12 16992957 MZXONVWTBVITSH-QGZVFWFLSA-N 450.520 3.289 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 18101666 GJSLBNLLECURAA-KEZOAJOQSA-N 451.482 3.457 0 40 JGAB Cn1nc(CC(=O)OCc2nnc(-c3ccc(Br)s3)o2)c2ccccc2c1=O 19194875 GHICDEZWWJDFMS-UHFFFAOYSA-N 461.297 3.093 0 40 JGAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1OCC 20110868 YFWDUANUINISEI-UHFFFAOYSA-N 460.596 3.342 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697654 IAJLIBJUMALZEL-NRFANRHFSA-N 463.962 3.026 0 40 JGAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)c1 22822178 PIWDNJMVEODFOG-UHFFFAOYSA-N 479.046 3.125 0 40 JGAB c1ccc(CN2CCN([C@@H](c3ccccc3)c3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 22929672 OYWIFTCWWDWIIN-SANMLTNESA-N 468.561 3.357 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 23641882 UWVGIFJYVSCDPE-UHFFFAOYSA-N 479.602 3.349 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 25417882 ZEJXOAFIAQBMKA-KRWDZBQOSA-N 459.424 3.074 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@H]2C[C@@H]3[C@H]3C(=O)N(CCCC(=O)O)C(=O)[C@H]23)cc1 28295146 AWSYITBJHBBDFI-CPQKYZKSSA-N 484.599 3.083 0 40 JGAB NC(=O)CCN(C(=O)CN1C(=O)[C@@H](c2cccs2)N(Cc2ccccc2)C1=O)c1ccc(F)cc1 32925481 BKJBDVCPWDSEDQ-HSZRJFAPSA-N 494.548 3.301 0 40 JGAB CC(C)N(C(C)C)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1 33048510 PWXCPBWUDUGZHX-UHFFFAOYSA-N 480.534 3.213 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088703 BWZAVKYHDCFOAQ-UHFFFAOYSA-N 465.531 3.121 0 40 JGAB COc1cc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc(OC)c1 46047671 XQDZJTOCGHPPAE-CQSZACIVSA-N 481.534 3.025 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1 57414301 VBPXHJMBUHSQBV-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1F 67219320 CBCHWYKYSSLFQD-UHFFFAOYSA-N 478.415 3.139 0 40 JGAB O=C(CCCCC(=O)Nc1ccc(CN2CCOCC2)cc1)Nc1ccc(CN2CCOCC2)cc1 80340320 LYZXRMMDZZANDP-UHFFFAOYSA-N 494.636 3.489 0 40 JGAB Nc1cc(=O)[nH]c(SCC(=O)Nc2nnc(SCc3cccc4ccccc34)s2)n1 98087221 KRUHVMRBUJMWCW-UHFFFAOYSA-N 456.578 3.380 0 40 JGAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccc(OC)cc2)n1CC 108023504 ZCGQDWQOFZJUAW-HXUWFJFHSA-N 497.621 3.372 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222939179 WJAMVANPRSHUFC-QFIPXVFZSA-N 467.591 3.159 0 40 JGAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)c1 223632426 LXCHSSNPAHDITC-WOJBJXKFSA-N 467.503 3.093 0 40 JGAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCCC1 223849999 YXACRYDSXYXAHY-SFHVURJKSA-N 478.636 3.454 0 40 JGAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 223866689 HZTSDDZJTYBMOT-UHFFFAOYSA-N 473.580 3.430 0 40 JGAB COC(=O)CSc1nnc(NC(=O)COc2ccc(Cl)cc2Br)s1 224264662 IXXSMSVRFFMRQU-UHFFFAOYSA-N 452.739 3.237 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 224681173 VYDLRXMDCQZNAZ-SFHVURJKSA-N 475.586 3.068 0 40 JGAB COc1cccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224689164 DYSJGKJAVHHROT-IBGZPJMESA-N 459.612 3.152 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccc1CN1CCCC1 224802811 DVFFGHBDRCFWEX-UHFFFAOYSA-N 485.650 3.325 0 40 JGAB CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCCN2CCCC2=O)cc1 257278753 ODNHSEGYRFOMSZ-JOCHJYFZSA-N 456.583 3.348 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1 260929600 WKLUPBINTUEJOB-LJQANCHMSA-N 494.057 3.458 0 40 JGAB Cc1cccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1C 408626848 XUZYEMIKBWAHBA-UHFFFAOYSA-N 469.529 3.437 0 40 JGAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)CC1 408700058 ALNHZHNFLAJUKZ-UHFFFAOYSA-N 480.627 3.021 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c(Br)cc1O 409243210 QLWYJZZWWUVZSL-OVCLIPMQSA-N 490.310 3.093 0 40 JGAB COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCCn4cccn4)cc3)C2)cc1 585270013 BBKPAKOZOGRCCQ-SANMLTNESA-N 450.583 3.040 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 913866 HMRXLWJTNODWEX-OAQYLSRUSA-N 454.548 3.409 0 40 JGAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NCc1ccccc1 1342174 LPHSMMRWZULUOF-QFIPXVFZSA-N 476.577 3.495 0 40 JGAB COc1ccccc1C(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2cccc(C(C)=O)c2)n1 1358072 BFKKRTMLCSIAML-UHFFFAOYSA-N 470.489 3.442 0 40 JGAB CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1405436 VLUQOHAQHWZZFD-UHFFFAOYSA-N 472.505 3.001 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2093601 HGDVFAXCFUISMF-QTEQDKRBSA-N 474.536 3.366 0 40 JGAB biogenic COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1 2206606 WIIJKRNWNCXGHN-KPKJPENVSA-N 483.575 3.121 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc3[nH]c(=O)oc3c1)CC2 2427063 KPQIIEBXEHMEGM-QHCPKHFHSA-N 466.515 3.475 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)sc(C)c1C 2622827 ZRPZSQMMXVXWLA-KRWDZBQOSA-N 468.535 3.125 0 40 JGAB Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(I)cnn1C)CCCCCC3 2776997 HYSLXFRJKFXTIU-UHFFFAOYSA-N 497.362 3.147 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)CC1 3011594 ALQBYQPJOYOTGC-FUHWJXTLSA-N 481.475 3.466 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C 3284671 ZZLNZACLFRJRJM-UHFFFAOYSA-N 490.578 3.331 0 40 JGAB CCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(OCC)cc1-n1cnnn1 4373529 GSCGUSAKQAFFDK-UHFFFAOYSA-N 471.583 3.103 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCC(C)CC2)cc1 6148933 UUIYRXAUUXXZCX-DEOSSOPVSA-N 474.565 3.401 0 40 JGAB CCCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 6162554 SDWWFKZRDCCBLD-UHFFFAOYSA-N 463.563 3.301 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6548927 DMQSOUZOACCKLY-RUZDIDTESA-N 499.575 3.465 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 8605482 CBIRRSOWBGEVEC-UHFFFAOYSA-N 460.943 3.325 0 40 JGAB CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1 8611418 NHZKJKBWGAWPRJ-UHFFFAOYSA-N 469.629 3.336 0 40 JGAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O 8644995 SKGCOXYHBQZKAV-XMMPIXPASA-N 474.908 3.480 0 40 JGAB CN1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8720264 SSLDUYMWXPQBSN-UHFFFAOYSA-N 471.501 3.419 0 40 JGAB CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 8790826 GASZDIULMREVBT-QUCCMNQESA-N 489.613 3.076 0 40 JGAB biogenic NC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1 8855899 JCLCWBMBZLLALE-UHFFFAOYSA-N 464.595 3.142 0 40 JGAB CC1(C)CC(=O)c2sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)nc2C1 8895236 RVJBZOAVIWJLFT-OAHLLOKOSA-N 451.545 3.229 0 40 JGAB CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 8917916 ADCBRXFWDLKEHX-SQJMNOBHSA-N 477.561 3.297 0 40 JGAB biogenic COc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1OC 9124733 HJPJITKVBDBMMA-AWEZNQCLSA-N 473.913 3.339 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1 9586933 ASRJHBQAPFGFIE-UHFFFAOYSA-N 460.486 3.146 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)cc1 9633324 KEGWMCHOQNVTTK-DVECYGJZSA-N 470.522 3.491 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)nn1-c1ccccc1F 9783172 OITHAQYJBOLXHC-UHFFFAOYSA-N 465.510 3.379 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 9872055 TVGJRVYQGFQJNG-HSZRJFAPSA-N 452.536 3.096 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c(OC)c1 9892777 RGKFZEPTKNWFAM-FYJGNVAPSA-N 483.546 3.215 0 40 JGAB Cc1nc(Cc2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)o2)cs1 10278533 ZRODXYDTMLHNDI-HNNXBMFYSA-N 466.610 3.178 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1Br 10552981 BUSXNVKEIUZFPX-CHWSQXEVSA-N 476.352 3.471 0 40 JGAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 10708631 QIFRTVARWBYXPH-UHFFFAOYSA-N 467.613 3.177 0 40 JGAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC 11344397 UKSOCJNJADJRNY-UHFFFAOYSA-N 471.516 3.444 0 40 JGAB CCCN(Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S)[C@@H]1CCS(=O)(=O)C1 12515345 SITITBAQPFJHGG-QGZVFWFLSA-N 477.656 3.083 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)n1 12542692 BIEHWJYGBCUSSR-UHFFFAOYSA-N 489.609 3.469 0 40 JGAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C2CCCCC2)c(=O)[nH]c1=O 12551132 JESJNFSZVMPULC-UHFFFAOYSA-N 498.609 3.276 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)NN3C(=O)N[C@@](C)(CC)C3=O)nnc2-c2ccccc2)cc1 12632813 WQZRDNNHKZZMSI-DEOSSOPVSA-N 494.577 3.177 0 40 JGAB CCOC(=O)Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n1 12634659 ZCFOAJMIPMDAKU-UHFFFAOYSA-N 497.664 3.463 0 40 JGAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 12681323 ARICLHOESGHCAT-UHFFFAOYSA-N 475.596 3.204 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C)C(=O)NC3CCCCC3)n2)cc1 12708299 LFSOHSGSDVMLNV-GOSISDBHSA-N 494.571 3.354 0 40 JGAB CCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 12805537 BBZJIVQNVKPCGG-FQEVSTJZSA-N 462.369 3.253 0 40 JGAB C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12975828 MTGNZRSQWVKODH-AWEZNQCLSA-N 478.592 3.225 0 40 JGAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC 13108032 ZVIBVWIENHMIAT-UHFFFAOYSA-N 462.568 3.207 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(Cc2nc3ccccc3s2)CC1 13109721 NMYHXUGBKXIHJT-UHFFFAOYSA-N 490.676 3.029 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 13498659 VIFJQPHFQIEXES-HSZRJFAPSA-N 494.552 3.079 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(OC)cc1)c1ccccc1C 13503049 CJNXJPIJBAUWTA-QFIPXVFZSA-N 499.589 3.003 0 40 JGAB CCOc1ccccc1CCCNC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 13670061 CWEVJGJCHOCJRD-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1 13800265 WZVQEVLFSKWNMP-STZFKDTASA-N 471.542 3.009 0 40 JGAB COc1cc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)cc1Cl 14075913 COHCFXKTEVTNNY-UHFFFAOYSA-N 453.948 3.192 0 40 JGAB CC(C)n1ncc2cc(NC(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cnc21 14200434 QHRQGMGJGFLJQC-UHFFFAOYSA-N 471.461 3.218 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N(C)CC(=O)N3CCN(Cc4ccccc4)CC3)cc12 14233210 GHGCSQCKAIUINI-UHFFFAOYSA-N 467.639 3.479 0 40 JGAB Cn1c(=O)c2c(-c3ccccc3Br)n(Cc3ccc4c(c3)OCO4)cc2n(C)c1=O 15106269 OENBEWRSVNCCBX-UHFFFAOYSA-N 468.307 3.245 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 15360463 FUDYZGUIVVLCSG-UHFFFAOYSA-N 471.348 3.310 0 40 JGAB COC(=O)c1c(C)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1-c1ccc(C)cc1 19973858 UPAOOASTTVWQNF-UHFFFAOYSA-N 463.515 3.104 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1OC 20016136 KHVOQKFQDVIMFA-JTQLQIEISA-N 450.410 3.167 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC)c(OC)c2)C1 20017534 ZNDGNASKBOMLOI-KRWDZBQOSA-N 497.013 3.473 0 40 JGAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)C1 20458823 HVGNIRQZNKFHCW-RTBURBONSA-N 470.079 3.366 0 40 JGAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc1O 21882738 FZROFMAXQIORFF-UHFFFAOYSA-N 481.534 3.419 0 40 JGAB COCc1c(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)sc2cccc(F)c12 22373832 HVYIDOKAALCRIE-UHFFFAOYSA-N 466.538 3.381 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 22789093 FZMRGPNDDJOAKW-UHFFFAOYSA-N 484.556 3.355 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 23027582 OYMYWIFXOJFJBF-QFIPXVFZSA-N 473.957 3.113 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccccc2Br)CC1 23256928 YUZWWXTYDJMVHP-IBGZPJMESA-N 487.442 3.499 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1 23935087 CFDLUIMDXZYDBZ-JOCHJYFZSA-N 453.926 3.244 0 40 JGAB O=C(CN1CCC(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1)Nc1ccccc1 25522614 FRSFUKNTNWUEJN-HXUWFJFHSA-N 463.582 3.150 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 26100087 PHUFQALFQBSLGL-UHFFFAOYSA-N 464.635 3.436 0 40 JGAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 27419391 GZFBFJXWJJTTGQ-DFBJGRDBSA-N 485.487 3.257 0 40 JGAB Cc1ccc(Oc2ccccc2NC(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1 32858429 CYKVFIOIEOQDDR-AREMUKBSSA-N 497.515 3.169 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 32966813 XRUZHEAUSRIHQG-NRFANRHFSA-N 466.559 3.176 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1 35349179 CAAQZULSZMXDRO-UHFFFAOYSA-N 451.567 3.179 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1 35392689 HFHKAJDZSNYYCJ-UHFFFAOYSA-N 478.574 3.406 0 40 JGAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCN(C4(c5ccccc5)CCCCC4)CC3)cc21 36641807 ALSDXGGHMZXPSY-UHFFFAOYSA-N 455.580 3.297 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(C)cc1)S(C)(=O)=O 37021548 SXNOIBHREBHDDI-KNQAVFIVSA-N 473.595 3.087 0 40 JGAB COc1ccccc1-c1noc(Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)n1 48987070 YQOHUIDBUGDLIC-UHFFFAOYSA-N 450.451 3.460 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1 57489958 GQAVLYCNSGCZBZ-UHFFFAOYSA-N 463.515 3.338 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)Cc1c(C)nc2nc(SC)nn2c1C)N1CCCCC1 59782802 AYXYRUFJRNNTNS-HXUWFJFHSA-N 468.627 3.358 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)c(C)c1 64580756 YUMJSNJVYXXJIH-UHFFFAOYSA-N 471.492 3.254 0 40 JGAB COc1cc2nc3n(c(=O)c2cc1OC)[C@@H](CS(=O)(=O)c1ccc(Br)cc1)CS3 67204741 ATJAFQUXJHKTDI-GFCCVEGCSA-N 497.392 3.297 0 40 JGAB Cc1cc(NC(=O)NCc2ccc(CN3CCC[C@H](C)C3)cc2)n([C@H]2CCS(=O)(=O)C2)n1 95350293 RUZQXBWJKIHABY-UWJYYQICSA-N 459.616 3.105 0 40 JGAB Cc1ccc(CN2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)CC2=O)cc1 96018759 JJDLPQYNIHXROG-DAQNXSASSA-N 469.588 3.258 0 40 JGAB NC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96115258 INAPMGHJKHRLKP-KRWDZBQOSA-N 473.437 3.176 0 40 JGAB biogenic Cc1cc(C)cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)c1 97996352 QOZWFMDAMOIWED-XDHOZWIPSA-N 455.511 3.025 0 40 JGAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN(C(=S)Nc2ccc(I)cc2)C1 100628901 COWCSXJCNJCZDF-CHWSQXEVSA-N 451.333 3.269 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 138720810 VCWXONNQXIHRCP-INIZCTEOSA-N 458.898 3.442 0 40 JGAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223216894 RRTZGEKPUJUQQI-RUZDIDTESA-N 464.537 3.343 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223691835 ZIUPUCYRSAAOIV-JOCHJYFZSA-N 491.629 3.356 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223695151 JXDWTGUFTKFPDD-QFIPXVFZSA-N 499.633 3.253 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223740995 ZMUIYTSSCGOZCC-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB COc1cc(N(CCCC(=O)NCCOCc2ccccc2)S(C)(=O)=O)c(OC)cc1Cl 224916924 CUPDSPUAVBIVDA-UHFFFAOYSA-N 485.002 3.236 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225173094 RVQVONSXZZYKOG-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1 225248448 VSLAXVXFXQOSKX-HXUWFJFHSA-N 452.532 3.390 0 40 JGAB COc1cccc(OC)c1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 226008213 BPTFEBTZCGTRBO-UHFFFAOYSA-N 464.559 3.483 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260935325 IDIFPKLOZHZCGI-PMACEKPBSA-N 489.638 3.102 0 40 JGAB C[C@H](Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)O)cc(O[C@H](C)C(=O)O)c3c2=O)cc1)C(=O)O 263583718 VDGZSGYBLOIURE-YNEHKIRRSA-N 486.429 3.016 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408603463 KEKSZUCWBGJMLA-NRFANRHFSA-N 498.557 3.019 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1 408702608 BZNHERZVJAOGKN-UHFFFAOYSA-N 494.013 3.272 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408753315 NUJYDQAFEKEWGD-WSDUQJHMSA-N 475.353 3.421 0 40 JGAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 409073742 IFTPQDWBTXFZMY-QCUKBLKESA-N 470.503 3.311 0 40 JGAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 409375241 HPOPAKXMUZNXTL-KRWDZBQOSA-N 455.902 3.241 0 40 JGAB O=C([C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 500678906 JDBMDPCKOWPHAW-XLIONFOSSA-N 492.507 3.406 0 40 JGAB COC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418559 SWPWPUIMRPMMDG-QGZVFWFLSA-N 465.428 3.422 0 40 JGAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Br 1264417 NDUXWYIELMUSQP-UHFFFAOYSA-N 482.400 3.182 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1 2192452 YUTYGXICBVJTEI-QGZVFWFLSA-N 477.317 3.339 0 40 JGAB O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(c2ncccn2)CC1 2774894 SOWFOMFOQMCUAL-UHFFFAOYSA-N 459.457 3.229 0 40 JGAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)C2=O)cc1 3453393 BLRLOAUUMJZJCO-DEOSSOPVSA-N 468.579 3.039 0 40 JGAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC(C)(C)C)c1ccncc1 6549053 QVXGTWCRMSLJQL-QHCPKHFHSA-N 478.549 3.492 0 40 JGAB CCOC(=O)[C@H]1[C@H](c2ccc(OCc3ccccc3)c(OC)c2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 8400631 RHSGJAYFDZEYOW-MZLPPYGWSA-N 484.545 3.440 0 40 JGAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O 8644993 SKGCOXYHBQZKAV-DEOSSOPVSA-N 474.908 3.480 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1 8693879 RFJKPPTXMFFKLM-UHFFFAOYSA-N 458.536 3.458 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)N3CCCCC3)CC2)c1 8709514 ZDCRHIWINDXTNR-HSZRJFAPSA-N 487.622 3.226 0 40 JGAB COc1cccc(NC(=O)[C@@H](Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)c1 8756428 ARQIIYLQWHGCTM-DEOSSOPVSA-N 482.558 3.475 0 40 JGAB O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)c1cc(-c2ccccc2O)[nH]n1 8845184 XXDYIOUNVYORFM-CYBMUJFWSA-N 452.536 3.494 0 40 JGAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccccc1 8876182 CKTRRGHLZIBSOV-ROKPMTFOSA-N 451.592 3.492 0 40 JGAB biogenic COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=S)NC(=O)C1CC1 9403292 YVOYTNNJUWIOMI-UHFFFAOYSA-N 484.397 3.482 0 40 JGAB Cc1ccc(N2CCN(C(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@@H]2C)cc1 9529972 JSSMJNINZJSXQC-WTOYTKOKSA-N 484.647 3.026 0 40 JGAB CS(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(I)cc2)c1 9637996 ZZMLVPFDVZUQHQ-UHFFFAOYSA-N 486.740 3.117 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 9690147 PJUGCWMHJMDIEP-IDISGSTGSA-N 484.512 3.496 0 40 JGAB COc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1 9716479 XAEALQXDASMEDF-UHFFFAOYSA-N 490.607 3.103 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1OC 10004038 BOHZZQKPAUYIGD-UHFFFAOYSA-N 458.565 3.277 0 40 JGAB O=C(C[C@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc2c(c1)OCCO2 10059164 ICTWWGOFRSUOFB-AREMUKBSSA-N 459.454 3.194 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 10315308 YNYVEPQGOFBKEG-UHFFFAOYSA-N 467.547 3.424 0 40 JGAB COc1ccc(F)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21 11689602 JINUIDCIFFRBSR-UHFFFAOYSA-N 462.499 3.190 0 40 JGAB O=C(COc1ccc(Br)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 12799121 SFUGZANVCURVTA-QGZVFWFLSA-N 472.339 3.272 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 12993407 OYXGGBCXQGBJHL-KRWDZBQOSA-N 460.533 3.395 0 40 JGAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl 13022295 OYHIEBCHMNNCEW-UHFFFAOYSA-N 451.976 3.317 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2)C1 13040609 PMIQQYSUWQGPPK-IAGOWNOFSA-N 461.559 3.203 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 13095574 OSZUFDAIAJUSQD-DFNIBXOVSA-N 488.581 3.198 0 40 JGAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1=O 13164067 FKVBGDQATWFHQA-QUCCMNQESA-N 468.985 3.032 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1 13595885 NNVQSPFTXZPIPO-CQSZACIVSA-N 468.959 3.405 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 13668444 WIKVQBIAJCMOLO-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2ccc(F)cc2)cc1OC 13674597 AWRLVFOUTSCYCZ-INIZCTEOSA-N 450.532 3.297 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccc(C)cc4)s3)CC2=O)cc1 13944615 BVJKKJLEVQFRPG-MRXNPFEDSA-N 470.576 3.088 0 40 JGAB C[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 15279054 SSCGIBCSMFJKJK-WXHSDQCUSA-N 458.820 3.180 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)COc2cccc(OC)c2)c2cccs2)cc1 15780954 SCXOESXIAXVXFW-OAQYLSRUSA-N 461.561 3.476 0 40 JGAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16012841 NALJJOKKZLQIJB-UAKAABGRSA-N 453.901 3.473 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1nnc(SCc3cccs3)s1)C2=O 16695125 FLYUFHPXJLWFTQ-BBATYDOGSA-N 451.599 3.331 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 18244741 NKONBQILPGQNSS-WQTXXOFMSA-N 462.502 3.333 0 40 JGAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccccc4)c(=O)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 20410597 LIZWWWBYVKLUOY-HSZRJFAPSA-N 499.523 3.009 0 40 JGAB biogenic CCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3cc(Cl)ccc3OC)no2)cc1OCC 21452671 POUWHJDYWAEUQO-UHFFFAOYSA-N 488.928 3.356 0 40 JGAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(Cl)c(Cl)c1 22909012 ZLQLFLODDWRKDW-UHFFFAOYSA-N 497.448 3.492 0 40 JGAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCC[C@H](c2nnc3n2CCCCC3)C1 23879913 DEOGGSOFCHEIKY-HNNXBMFYSA-N 498.678 3.431 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(N)=O)c3C)cc2)cc1 27245665 LYAXWGNBLLNMTL-UHFFFAOYSA-N 451.504 3.350 0 40 JGAB COc1cc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)ccc1OC(F)F 30586457 YKQNRZCNCWSVQB-RUZDIDTESA-N 487.503 3.344 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939932 BPXMWJCHWMBBHC-QCWVNVONSA-N 498.967 3.235 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCCSc2ccc(Cl)cc2)Oc2ccc(Cl)cc21 38836939 NBBVINFAQNZMKN-QGZVFWFLSA-N 461.392 3.429 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 44904616 XTUPPDQDVBJROE-OAHLLOKOSA-N 476.986 3.314 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1 56896438 ZHTFXWKVVIPTEZ-DEOSSOPVSA-N 470.570 3.071 0 40 JGAB Cc1cccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)c(=O)[nH]c12 57643267 SNJWUGXMMYEOST-QFIPXVFZSA-N 462.529 3.192 0 40 JGAB COc1ccc(-n2ncc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2C(F)(F)F)nn1 59898169 RXUVZEVLPKPASI-UHFFFAOYSA-N 466.851 3.306 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1ccc(F)cc1F 67219261 CAYRWDVMWWAWAB-UHFFFAOYSA-N 466.379 3.269 0 40 JGAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1)c1ccc2c(c1)OCO2 67896545 RIPRWTQNIJWXPJ-PXDATVDWSA-N 478.476 3.268 0 40 JGAB biogenic,in-vitro CCCCNC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(O)n1 71765038 LXXUOQURSGLQEZ-UHFFFAOYSA-N 450.369 3.330 0 40 JGAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cc(Cl)ccc1-n1cncn1 95541000 MDMORRKBHIDJAZ-UHFFFAOYSA-N 465.867 3.095 0 40 JGAB C[C@H](NC(=O)CN1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 107347587 KUHZQQVYVCPOLY-IAGYGMIVSA-N 454.036 3.024 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(O[C@H](C)C(=O)O)ccc4ccccc34)C2=O)o1 108134395 BNDIEKGETYMBFF-NCUBORBFSA-N 464.430 3.164 0 40 JGAB CC(C)(C)OC(=O)N[C@H](COC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 211752513 WYWURCSQLSKGCY-HXUWFJFHSA-N 484.505 3.046 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222463392 QPMFSDYRLYPODW-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 222884572 FNJNTTFMACECMA-UHFFFAOYSA-N 472.485 3.339 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224249630 MISDQQPUOSOIMX-OAQYLSRUSA-N 498.020 3.497 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1 224603507 SQPRYJREEPZQIB-UHFFFAOYSA-N 478.600 3.349 0 40 JGAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(OC)cc1)S(C)(=O)=O 224795784 HWXVHKPLXBGVTE-HSZRJFAPSA-N 459.612 3.152 0 40 JGAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1 225390523 JGDKMTOZNIJRGN-SFTDATJTSA-N 471.608 3.078 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1Cl 225782984 PVRALFTWBQCAJL-UHFFFAOYSA-N 456.973 3.498 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CCN2C)c1 257205727 BAJBSSZTYXETQL-JOCHJYFZSA-N 481.597 3.160 0 40 JGAB Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)C(C)(C)NC(=O)CCc3ccccc3)C2)n1 257286742 PMVQFDQSOXDRKK-AREMUKBSSA-N 451.615 3.259 0 40 JGAB CCN([C@H]1CCOC2(CCN(C(=O)C3(c4cccc(F)c4)CCCC3)CC2)C1)S(C)(=O)=O 257326581 WXSQRQIPYVJMJB-NRFANRHFSA-N 466.619 3.459 0 40 JGAB CCCc1ccc(C(=O)N2CC[C@H]3Cn4c(nn(CC5CCCCC5)c(=O)c4=O)[C@H]3C2)cc1 306139933 UEIUBWAOOBAVFL-VXKWHMMOSA-N 450.583 3.197 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1OC 408558176 QHHMEEGXNORUBB-UHFFFAOYSA-N 468.531 3.473 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)c(C)c1 408562420 ZUGWCNMXZWAVQT-QFIPXVFZSA-N 455.624 3.361 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408951857 VBSQFVPNGOKAGR-VMOHIOPYSA-N 498.988 3.387 0 40 JGAB O=C(NC1CC2(CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)C1)[C@H]1CCCS1(=O)=O 585103209 NGRWQOVTEFYRHG-GOSISDBHSA-N 462.509 3.283 0 40 JGAB C[C@@H]1CN(C2CCOCC2)CCN1C(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F 622564954 WLILWTPLQWIEHI-CYBMUJFWSA-N 457.884 3.265 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccccc3F)CC2)CC1 2037905459 KPYVIWWRTIFNFC-UHFFFAOYSA-N 453.558 3.291 0 40 JGAB COc1cc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCOCC4)c3N2)cc(OC)c1OC 866739 ZSNYLTMXWMONAR-YOEHRIQHSA-N 470.448 3.042 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 903433 PKRXBMQHHCBTIH-NRFANRHFSA-N 480.569 3.116 0 40 JGAB CCCc1n[nH]c2c1[C@@H](c1cccc(I)c1)C(C(=O)OCC)=C(N)O2 1066246 QVRHHAUDKNISPC-CYBMUJFWSA-N 453.280 3.225 0 40 JGAB COC(=O)CN1C(=S)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 1440065 ZASAKZXCFOSYSI-INIZCTEOSA-N 466.346 3.497 0 40 JGAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12 2209752 HKFPEJUEKNGQPK-JOCHJYFZSA-N 493.354 3.408 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccc(F)cc1 2251973 LZJHFDPVXDLQNF-JOCHJYFZSA-N 494.519 3.423 0 40 JGAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCCO 2374067 MMHIWGKBZMVEKE-UHFFFAOYSA-N 496.210 3.055 0 40 JGAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1)S(=O)(=O)c1ccc(Cl)cc1 3441262 SVUOGIZDLUYFKQ-UHFFFAOYSA-N 479.967 3.494 0 40 JGAB O=C(NC1C[C@@H]2CC[C@H](C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 6551590 BDXFAAMOJLRGLA-CXXFFCSISA-N 465.602 3.078 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N(C)c1ccccc1 8755119 LEEGKFANQGCCRK-UHFFFAOYSA-N 484.397 3.325 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)CC2=O)cc1 8816462 AWMYQBDZYIIAEW-FQEVSTJZSA-N 493.585 3.208 0 40 JGAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 8879056 OGQCTAMMMCLXTA-LWALJSHISA-N 471.557 3.378 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1 8987028 JOTFNWNUFRJBKP-UHFFFAOYSA-N 458.467 3.397 0 40 JGAB CSc1nnc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)n1C1CCCC1 9112570 ONAJTLLDJWOALH-INIZCTEOSA-N 497.712 3.326 0 40 JGAB O=C(CSc1ncnc2ccccc12)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9465724 JDVNEJIFUORBLK-UHFFFAOYSA-N 469.526 3.249 0 40 JGAB CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519101 MSWKORZTNRJGRS-QGZVFWFLSA-N 489.532 3.040 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(-n3cnnn3)cc2)cc1 9633722 QZZPLKVCMGXUIE-XMMPIXPASA-N 454.490 3.428 0 40 JGAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1 9634532 IQJXNTIGFYMZAJ-RUDMXATFSA-N 458.898 3.398 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCc2ccccc2OC)c1 9635089 HJYGIZOEOXSOOA-UHFFFAOYSA-N 482.986 3.494 0 40 JGAB COc1ccc(NC(=O)CSc2nc3ccccc3n2C)cc1S(=O)(=O)N1CCCCC1 9662864 ZVOAVWQIIYCRBA-UHFFFAOYSA-N 474.608 3.487 0 40 JGAB Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 9806481 PMVXVYSCBHGYJZ-FQEVSTJZSA-N 457.596 3.137 0 40 JGAB Cc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 10213002 QZMYDAQBEOLZNC-HXUWFJFHSA-N 450.564 3.347 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)NC(C)C 10545619 JPSQWQWGIGQBDY-QGZVFWFLSA-N 456.568 3.278 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 11998373 SYJWQNVIYLNZNA-UHFFFAOYSA-N 476.620 3.013 0 40 JGAB COc1ccccc1-n1c(=O)n(CC(=O)Nc2cccc(Cl)c2)c(=O)c2c(C)cc(C)nc21 12446448 LRWNVMRTLVXXOD-UHFFFAOYSA-N 464.909 3.465 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cc3ccccc3)c2)CC1 12549491 PRLOJMMSZPCSFC-UHFFFAOYSA-N 477.586 3.383 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1nc(C(F)(F)F)nc2ccccc12 12812887 WHKYQNQCJSFTPZ-CQSZACIVSA-N 453.490 3.458 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccccc2N2CCCC2=O)c1 12867728 OQKYGVPPTZHDIZ-UHFFFAOYSA-N 466.357 3.079 0 40 JGAB O=C(NCC1(N2CCCCC2)CCCCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 12936209 DQOYZRVYBWYVNP-UHFFFAOYSA-N 472.655 3.153 0 40 JGAB C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12975826 MTGNZRSQWVKODH-CQSZACIVSA-N 478.592 3.225 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NCc1cccc(Cl)c1 13149462 LTINXFMCKZJBMK-UHFFFAOYSA-N 464.971 3.378 0 40 JGAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 13498819 GFBSQVXZCUVJEX-DEOSSOPVSA-N 496.612 3.464 0 40 JGAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1 13856393 FKSYBVNQNXWETQ-HXUWFJFHSA-N 473.595 3.089 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4c(OC)cccc4OC)cc3)nn12 14274455 JVKMUCZNJHBQGB-UHFFFAOYSA-N 482.591 3.237 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C/C=C/c4ccccc4)c(=O)n32)cc1 16729292 RGKPELITJBXXLR-ZJYIUVRYSA-N 460.555 3.472 0 40 JGAB CCc1c(C)nc(N)nc1N1N=C1SC/C=C/CSC1=NN1c1nc(N)nc(C)c1CC 16850228 ZAWIDXHQCGFJAK-BQYQJAHWSA-N 470.632 3.077 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)Cc1ccc2c(c1)OCO2 18156775 CGGXZJRYXBHVHT-UHFFFAOYSA-N 452.532 3.474 0 40 JGAB O=C(Nc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1)N1CCN(c2ccccn2)CC1 19075240 XJGVFPJIMNWXCZ-UHFFFAOYSA-N 486.580 3.185 0 40 JGAB CCOC(=O)c1ccc2[nH]c(C)c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2c1 19793712 XIGROEUIVHHAQU-UHFFFAOYSA-N 463.534 3.060 0 40 JGAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)ccc1Cl 19857523 YODQXNFPXBCORN-MRXNPFEDSA-N 450.944 3.307 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005764 OIZMOEFPQXYDFT-JPYJTQIMSA-N 498.601 3.479 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)sc2c1CCCC2 20245299 DRBFYGNUGXNQOB-UHFFFAOYSA-N 483.587 3.194 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1ccccc1C(C)C 20457988 UMXZSDTTWDNHBO-KRWDZBQOSA-N 462.568 3.246 0 40 JGAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCc2ccncc2)cc1 22232080 QSVBRLXJUGBWLI-UHFFFAOYSA-N 459.955 3.396 0 40 JGAB COc1ccc([C@H](CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)N2CCOCC2)cc1 22402968 WEALVUWGYMXUFF-DEOSSOPVSA-N 466.582 3.129 0 40 JGAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1 22957128 DNZGENXWLFEEHC-UHFFFAOYSA-N 450.486 3.398 0 40 JGAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc(NC(=O)[C@@H]2CCCO2)c1 22967139 LCCYBILQCPLYTJ-FQEVSTJZSA-N 463.490 3.275 0 40 JGAB O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 23866165 KMDUSXVXDPJKRV-UHFFFAOYSA-N 457.596 3.336 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)OCc1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 24522363 KLTYCGJGDIJGCQ-QGZVFWFLSA-N 488.320 3.275 0 40 JGAB CC(C)[C@@H](CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)N1CCOCC1 24774559 QWXCULLVHCGVMT-CQSZACIVSA-N 460.221 3.391 0 40 JGAB O=C(OCc1nc(-c2ccccc2Cl)no1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 24842412 BPNQIVUEOQIBOL-UHFFFAOYSA-N 476.923 3.359 0 40 JGAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 26098834 XUFCPUOSQHMJBJ-AREMUKBSSA-N 472.589 3.039 0 40 JGAB Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 26099711 NQWHXBXDJDZMGM-UHFFFAOYSA-N 464.635 3.436 0 40 JGAB Cc1noc(C)c1COC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 32741689 APJCJGJVFUSFSS-GOSISDBHSA-N 456.524 3.071 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1nc2ccccc2[nH]1 32819151 KNIRAEFJRDUIQD-DZGCQCFKSA-N 462.959 3.165 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1Cn1cccn1 32833775 HHZXIDFGZYRSGG-UHFFFAOYSA-N 450.314 3.281 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)CC2)n1 35269221 CDMDZRSNJFIPSE-SFHVURJKSA-N 483.619 3.171 0 40 JGAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccn3)n2)cc1 41105059 DCHJFLSCJKXJBH-FQEVSTJZSA-N 475.574 3.400 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1 57486448 QHLNNWITPKEMIA-UHFFFAOYSA-N 467.522 3.127 0 40 JGAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(NC(=O)CCN4CCOCC4)c3)C2)cc1 69929008 NUCROVZXEXGPRD-NRFANRHFSA-N 496.583 3.286 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 89927723 LWYFEVKMCQDWMO-LAUBAEHRSA-N 450.601 3.492 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4CCC[C@@H]4[C@@H]3C2=O)c1 95346193 ULJJPJQUJPEHNW-RCOXNQKVSA-N 454.910 3.192 0 40 JGAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 95351739 WLXNPHCOZGQBSR-NUEKZKHPSA-N 453.461 3.044 0 40 JGAB COc1ccc(CNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c(OC)c1OC 216432892 GPNXMDDLXCWXOZ-UHFFFAOYSA-N 486.521 3.344 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222574585 PSBKBYVNQFHJKN-KRWDZBQOSA-N 480.030 3.393 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1 224772221 ZXIDLSOLYBEOOP-UHFFFAOYSA-N 492.604 3.473 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225050201 PFSXUWDSLCHFQT-NRFANRHFSA-N 473.639 3.055 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)ccc21 225127511 XXNKFPGTUKNEFV-MRXNPFEDSA-N 459.593 3.431 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)cc2)CC1 225253708 SQJUFVNFEDXANA-UHFFFAOYSA-N 463.575 3.484 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 225686798 ZULOXYUXNJAMCN-NRFANRHFSA-N 473.639 3.054 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 226406039 WIJDFVZEQWLGBO-APPUUFDFSA-N 498.535 3.211 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CCN2C)c1 257205728 BAJBSSZTYXETQL-QFIPXVFZSA-N 481.597 3.160 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3ccc4cc[nH]c4c3)CCO2)CC1 257206410 BDGVUJYBEGNWHZ-HHHXNRCGSA-N 480.584 3.121 0 40 JGAB CC(=O)NC1(CC(=O)N2CCC[C@H](Cc3cc(Nc4cnccn4)ncn3)C2)CCCCC1 257208380 BLYNDMKGIKAYIR-LJQANCHMSA-N 451.575 3.020 0 40 JGAB COc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cc1F 257270772 MVPSAOVYBQRFRY-AVRDEDQJSA-N 474.504 3.132 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260764741 VAUQIIGLNNAQQL-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 261024825 WLLCRQBGFBHIQC-LJQANCHMSA-N 459.612 3.093 0 40 JGAB COc1cc(C(=O)N2CCN([C@H](CCC(=O)O)c3ccc(F)cc3)CC2)cc(OC)c1OC 408603236 BPYNQEKYYPBIQT-LJQANCHMSA-N 460.502 3.215 0 40 JGAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)c1 409125106 CBDNPVOEWCQSJS-CQSZACIVSA-N 453.524 3.044 0 40 JGAB Cn1ccnc1COc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1 585271760 CHQWZZGJNHBAGF-DEOSSOPVSA-N 457.958 3.295 0 40 JGAB COCCn1cnc2cc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)ccc21 643557644 SDTJEBOXGPUQES-UHFFFAOYSA-N 463.582 3.014 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O 2116700 OXRNGPRPIZQGBF-IPQOISQHSA-N 484.549 3.437 0 40 JGAB biogenic C[C@@H](c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1)N(C)C 3376330 NYYVJZJKJYULNU-ZDUSSCGKSA-N 462.963 3.254 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6077413 WLKXDRSWDRGPLA-LJQANCHMSA-N 498.584 3.047 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C)C(=O)NC1CCCC1 6631380 OVENIMRLFLYKEM-KRWDZBQOSA-N 480.544 3.358 0 40 JGAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4cccnc4)ccc(=O)n2C3)cc1 8300391 JIILASIZYYHHCJ-FUHWJXTLSA-N 459.506 3.155 0 40 JGAB biogenic,in-vitro Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 8855557 MSEPPTLKWBAGQC-XMMPIXPASA-N 491.592 3.215 0 40 JGAB CCCc1cc(O)nc(S[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)n1 9225769 IDIOUJNWYNJYGX-LJQANCHMSA-N 458.565 3.254 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(SCC(=O)NCc2ccc(F)cc2)s1 9600012 ZVTDOHJNEJXFKC-XBXARRHUSA-N 472.523 3.466 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)ccc1C 9853113 LRWXKEFEXICBHN-UHFFFAOYSA-N 457.596 3.060 0 40 JGAB CCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)ccc32)cc1 9872067 URKOZOBLCHJBJJ-HSZRJFAPSA-N 452.536 3.096 0 40 JGAB COc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC 10218905 NTXCSTOJXMEBNI-UHFFFAOYSA-N 479.486 3.094 0 40 JGAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 10274114 GMHHGJNYWWVDDQ-WBVHZDCISA-N 477.993 3.145 0 40 JGAB COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2nccn2C)c1 12520243 NBOLDVUSIKTOBZ-XMMPIXPASA-N 496.633 3.352 0 40 JGAB C[C@H](NC(=O)c1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1Cl)C1CC1 12541552 GZQVAPGELZOAQI-LBPRGKRZSA-N 456.973 3.073 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(-n2cncn2)cc1 12593512 KFLICDBRBIAJMT-XAVZPLJISA-N 465.579 3.157 0 40 JGAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nccn2-c2cccc(C)c2C)c1C(N)=O 12604495 BCZNTNVIOQEJTQ-UHFFFAOYSA-N 456.524 3.397 0 40 JGAB Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1C 12708627 OQCVNTTUDYNILO-XIFFEERXSA-N 475.586 3.078 0 40 JGAB CN(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 12766534 FFCYAASOMGFBTO-KRWDZBQOSA-N 480.428 3.102 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(F)c(F)c2)c(C(=O)O)c1 12798517 ULCAGDCPRQLURR-UHFFFAOYSA-N 499.469 3.240 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)c1C 12920377 QHLMUDBUCTYQBG-IBGZPJMESA-N 454.596 3.224 0 40 JGAB COc1ccc(C(=O)N[C@@H]2CCSc3ccc(Cl)cc32)cc1S(=O)(=O)N1CCOCC1 12937998 DTVMITIVJSUTPS-QGZVFWFLSA-N 483.011 3.336 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4cc(OC)ccc43)CC2)cc1 12981665 VDYDNIABXQQMTI-UHFFFAOYSA-N 458.580 3.474 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1)N1CCOCC1 12997256 RJNLXKPVMNLKIM-UHFFFAOYSA-N 496.626 3.370 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3ccco3)CC2)c1 13164668 ACYZXIDHARYXPV-UHFFFAOYSA-N 471.579 3.025 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NC(C)(C)C)c1ccc(C)cc1 13501828 ZNNMTOXSTKFLLP-FQEVSTJZSA-N 460.600 3.301 0 40 JGAB CCOC(=O)c1ccc(C[C@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc1 13726797 CQEKESSLYCJZAG-GMAHTHKFSA-N 452.532 3.108 0 40 JGAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)Nc4ccccc4F)C3=O)CCOCC2)cc1 13733855 MZEUDGOZDSQUGW-NRFANRHFSA-N 469.513 3.222 0 40 JGAB COCCN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1nc2ccccc2c(=O)[nH]1 14241991 JAZDCTQOYFVAED-GOSISDBHSA-N 491.617 3.387 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 14246599 IQMONQXCFAZQND-RUZDIDTESA-N 491.544 3.066 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(SCc2cscn2)cc1)[C@@H]1CCS(=O)(=O)C1 14246953 KPIYJFWNAHYPNV-RHSMWYFYSA-N 468.622 3.016 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 16960019 NCNGRHOJUKBELY-OAQYLSRUSA-N 489.569 3.278 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1Cl 19931482 HXOPPYCUNNIACR-UHFFFAOYSA-N 458.927 3.289 0 40 JGAB Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2cc1C 20083602 YQEUZPMXYCPVRB-JOCHJYFZSA-N 489.580 3.027 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 21993448 MKGKMIGTHBIHHS-QZTJIDSGSA-N 499.589 3.035 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 22230086 BQKAKLVVXQSIQJ-NRFANRHFSA-N 478.014 3.159 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1 22357589 UOVPTRGKOKMBEA-UHFFFAOYSA-N 471.623 3.218 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 25399883 VAIURJOXVUJLRL-UHFFFAOYSA-N 482.850 3.328 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27538813 MVTRELMJHQCJJI-MGPUTAFESA-N 463.456 3.017 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 29762084 SMNUMUBCURUCLW-QGZVFWFLSA-N 461.559 3.251 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 30873494 AYBUOUAKNHGBLL-UHFFFAOYSA-N 471.988 3.138 0 40 JGAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 31520796 SEVQTQVIKRMQQF-CQSZACIVSA-N 461.312 3.301 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(C)c2C)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640283 NVZOUYTVHKOTBJ-IEBWSBKVSA-N 459.593 3.026 0 40 JGAB Cc1cccnc1NC(=O)CCNS(=O)(=O)c1cc(Br)ccc1Br 32721871 NOCCDTAABZUCPN-UHFFFAOYSA-N 477.178 3.222 0 40 JGAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1[C@H]1CCCN12 35830031 YMAHGKMTVMOTRP-FDGPYGQJSA-N 480.362 3.295 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)nn3Cc3ccccc3)CC2)cc1OC 40056931 HVKSTABAXZABMY-UHFFFAOYSA-N 498.605 3.296 0 40 JGAB C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 40155224 MVAHHOJDDRDQNT-INIZCTEOSA-N 479.606 3.383 0 40 JGAB COc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 41077591 TXYNNXASPAGUTI-UHFFFAOYSA-N 475.574 3.093 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1 57327887 BAQPCNCFYNCWTM-UHFFFAOYSA-N 457.552 3.224 0 40 JGAB O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccccc1C(=O)NCCc1ccccc1 58172518 RIWOWQFAYQNBHL-UHFFFAOYSA-N 458.562 3.125 0 40 JGAB O=C(Nc1nc(-c2ccc(Cl)cc2)n[nH]1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 69535193 VBEDOJJQSYOVCX-UHFFFAOYSA-N 491.865 3.437 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)cc1 72330984 BMTXLVBCBCPALF-UHFFFAOYSA-N 483.258 3.029 0 40 JGAB Fc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1 96901052 NPFJSHWFQCKVOT-SANMLTNESA-N 486.551 3.496 0 40 JGAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2OC)C[C@H]1c1ccc(NS(C)(=O)=O)cc1 97104944 NDYBLFVWVIXMGG-SFHVURJKSA-N 461.540 3.172 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(Cl)ccc21 100821115 FUOJKKWKXFIBOC-XDOYNYLZSA-N 465.984 3.138 0 40 JGAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(OC)c1 102086841 AUDMWXGOGXRDPV-RZQZIHGQSA-N 472.541 3.307 0 40 JGAB O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 206237686 NETSNZVNSBRQGR-CYBMUJFWSA-N 450.398 3.274 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 222601975 JXYGCBIPWHDFDS-IBGZPJMESA-N 495.601 3.461 0 40 JGAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1I 223255690 OKIQJIPFWKKCQH-DLBZAZTESA-N 469.396 3.165 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223297268 FWIJYNFTRPQVLJ-IBGZPJMESA-N 486.421 3.313 0 40 JGAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C 224137584 HIFBIJBMDSUDDQ-IBGZPJMESA-N 494.057 3.458 0 40 JGAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224358432 VIYIWBNKDJZFGT-UHFFFAOYSA-N 468.978 3.354 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1ccccc1)c1ccccc1 224434102 BLZRGIZCGPAYCW-YYADALCUSA-N 492.597 3.443 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3)Oc3ccc(C)cc32)cc1 224516325 PBQIZXORWBFXKJ-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224567791 RSOPZEJPELIRKT-JOCHJYFZSA-N 480.030 3.033 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225672796 IVVWDENEWPWQNU-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)Cc3cccc(F)c3)CC2)CC1 257311730 UKTYOAPLGTYDJF-UHFFFAOYSA-N 467.585 3.220 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O)cc1 260705134 JNWUXNMLROUMAL-XMMPIXPASA-N 487.666 3.390 0 40 JGAB CCOc1ccc(NC(=O)C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)cc1 408563160 UJZJWGHBHJHYDM-UHFFFAOYSA-N 451.479 3.288 0 40 JGAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)c1C 408590482 HKRZGAOFUVFTLS-UHFFFAOYSA-N 459.612 3.108 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 408619402 MEFBVUUVFAKXTG-RMKNXTFCSA-N 462.015 3.272 0 40 JGAB CSc1nnc(COc2ccccc2)n1NC(=O)CSc1nnc(-c2ccccc2)o1 409204573 ALEYPPYGFQDWQP-UHFFFAOYSA-N 454.537 3.491 0 40 JGAB O=C(CN1CCO[C@@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1)Nc1cccc(F)c1 2037844266 RUZLNIUQHLOJBX-JOCHJYFZSA-N 460.456 3.461 0 40 JGAB CCn1c(SCC(=O)N2CCC[C@@H](C)C2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879245 WQWMZODGAKERRF-QGZVFWFLSA-N 477.656 3.100 0 40 JGAB COc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 895445 UCQAFBUDYVNJMS-UHFFFAOYSA-N 496.633 3.385 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCC(Cc2ccccc2)CC1 990499 KRTHBTOPRZJKRL-UHFFFAOYSA-N 462.999 3.456 0 40 JGAB CC(C)(C)n1nnnc1CN(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373717 BHBBNPYXILNKGF-UHFFFAOYSA-N 460.538 3.243 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2140394 LVNDAHSXNJWRDG-UHFFFAOYSA-N 484.574 3.267 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 2656688 VGGSKZGABDSUJC-UHFFFAOYSA-N 458.565 3.336 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 2665036 HRDJVZUVYMLVFX-UHFFFAOYSA-N 471.604 3.352 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3216729 CQXYQWZSWRGGKG-UHFFFAOYSA-N 498.582 3.347 0 40 JGAB CC(C)N(C(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2o1)c1ccccc1 3266644 YVDZDTLYAAXTCO-UHFFFAOYSA-N 475.592 3.382 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(F)cc1 6821025 VBYOMDWBQVKSQD-LJQANCHMSA-N 454.506 3.251 0 40 JGAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc3c(c2c1=O)CCC3 6905271 JZRDGFGVWOVYBZ-UHFFFAOYSA-N 473.576 3.111 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)ccc3c2=O)cc1 8592020 RJYAACSOBHLTIV-UHFFFAOYSA-N 498.583 3.326 0 40 JGAB COc1ccccc1-c1noc(Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)n1 8727548 ZVOGETZJEYSDRO-UHFFFAOYSA-N 465.535 3.358 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc2c(c1)OCCCO2 9051616 KVDOMZLVKCDTBV-HSZRJFAPSA-N 483.565 3.343 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9095657 ULMJBGSXKDKOCI-LJQANCHMSA-N 455.580 3.407 0 40 JGAB Cc1cc(OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C(C)C)cc1Cl 9126002 NQTNXQGFSYHQQS-UHFFFAOYSA-N 470.957 3.294 0 40 JGAB O=c1cccc2n1C[C@@H]1C[C@H]2CN(C(=S)Nc2ccc(I)cc2)C1 9404999 COWCSXJCNJCZDF-OLZOCXBDSA-N 451.333 3.269 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCCCOc2ccc(F)cc2)c1 9464270 VXGFKERKMUCWRZ-UHFFFAOYSA-N 450.532 3.302 0 40 JGAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 9468326 DVCXZKQEVKIVIS-UHFFFAOYSA-N 481.557 3.293 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)NC(=O)N[C@H]1c1ccccc1 9496642 KUHVFIUZWNTSKP-XCLFUZPHSA-N 481.530 3.147 0 40 JGAB CCN(C(=O)COC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 9510313 NCXQQSJFNMQMJI-LJQANCHMSA-N 495.981 3.120 0 40 JGAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c2c1 9562354 HVWMYVVGAQKYMU-UHFFFAOYSA-N 487.651 3.082 0 40 JGAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)Nc1cccc(F)c1 9578693 IAIJXFYYBSARDQ-UHFFFAOYSA-N 468.489 3.106 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 9699566 SPNKFROVWKQECO-KRWDZBQOSA-N 497.614 3.184 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 9728921 HURJTTDAJDCTPE-UHFFFAOYSA-N 491.411 3.322 0 40 JGAB O=C(CCSc1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9779856 VPJXVNALWTVWKP-UHFFFAOYSA-N 480.583 3.002 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C1=O 10992918 SEPQHCZEECAABU-SFHVURJKSA-N 493.560 3.349 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11867010 OHHGAKQLCZCHGB-PIKZIKFNSA-N 498.620 3.483 0 40 JGAB biogenic COc1ccc(CNC(=O)CN2C(=O)N(c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc1 12414824 CQFPZNSQYIRSCQ-UHFFFAOYSA-N 465.531 3.455 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c1 12756627 JJYHASQQVQXSNN-UHFFFAOYSA-N 472.544 3.443 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)ccc21 12791510 LVKOPWGAQWSONK-BSEYFRJRSA-N 450.516 3.339 0 40 JGAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1CCC(C(=O)N2CCOCC2)CC1 12817890 BIPNUZMFBDIWGC-UHFFFAOYSA-N 457.493 3.004 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1 12886835 UQKXOZMHNISVTL-UWSFRGMNSA-N 470.573 3.447 0 40 JGAB biogenic CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13023741 DHCIBWBZCTWNJI-QHCPKHFHSA-N 460.538 3.494 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)c(=O)n2Cc1ccccc1 13069948 WEFVLLVZTUHAGJ-ZJOUEHCJSA-N 465.598 3.005 0 40 JGAB Cc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13667600 CVYQAOKHIXQQAR-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB CC[C@@H](c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1Cc1ccccc1)N(C)C 14023045 QQVYLXKWUMOPCP-FQEVSTJZSA-N 496.637 3.009 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1OCC 14139552 NTZYWVUMUQSGLT-UHFFFAOYSA-N 498.605 3.125 0 40 JGAB Cc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2c3c(sc2n1)CCC3 15128758 VCDUELWUQKJCGP-UHFFFAOYSA-N 486.619 3.161 0 40 JGAB CSCC[C@H]1N[C@@]2(C(=O)Nc3c(C)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968464 JEAYZIJNXCKTJG-XCBFCAQUSA-N 463.603 3.020 0 40 JGAB biogenic CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 16000836 YKXRKFZTQYQNBK-ZDQHKECQSA-N 479.920 3.005 0 40 JGAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 18126291 ZVXMKWPNOHUFGJ-UHFFFAOYSA-N 482.585 3.228 0 40 JGAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077896 CLZXOZMLMQBXLB-UHFFFAOYSA-N 465.000 3.404 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(F)c(Cl)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 19821492 LTXBFYFNKRSKAC-HNNXBMFYSA-N 467.888 3.190 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 19973268 AHCWTMBBNHVOKR-QHCPKHFHSA-N 491.571 3.329 0 40 JGAB COc1ccc(CCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 20237568 RRXMQVMZIDVWMD-UHFFFAOYSA-N 464.893 3.492 0 40 JGAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308865 LRKRPVRWHKWUPZ-OAQYLSRUSA-N 454.910 3.332 0 40 JGAB Cc1cc(C(=O)N2CCCC2)c2c(=O)n(Cc3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1 20345133 DLBGCLZEDSZDGS-UHFFFAOYSA-N 458.493 3.279 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(N1CCC3(CC1)OCCO3)c1sccc12 20922331 INFJRKQRJFVTHJ-UHFFFAOYSA-N 491.982 3.169 0 40 JGAB COc1ccc(C(=O)N[C@@H](C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)C(C)C)cc1 22299477 WQTKFHIBJLAMPT-GQIGUUNPSA-N 460.600 3.154 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1 22839000 HCBNCXITPGYXNI-UHFFFAOYSA-N 450.568 3.183 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)ccc1Cl 24752224 CCBCZPYSWSEPIF-UHFFFAOYSA-N 463.943 3.276 0 40 JGAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 24830938 IAALJYOMCWLZLE-UHFFFAOYSA-N 464.469 3.242 0 40 JGAB Cc1ccc(C)c(-c2csc(NC(=O)COC(=O)C3=NN(c4ccccc4)[C@@H](C(N)=O)C3)n2)c1 24992377 FOBUWXPHZPPAMR-HXUWFJFHSA-N 477.546 3.029 0 40 JGAB C[C@@H]1CCc2c(sc3nc(CN4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)[nH]c(=O)c23)C1 25765712 GCIFWSXAWCSOAF-RKCSUWQLSA-N 484.647 3.228 0 40 JGAB O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 26111598 AVQQEDQNDRIUTM-UHFFFAOYSA-N 450.626 3.304 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2cccc(OC(C)C)c2)cc1C(=O)N1CCOCC1 26117822 LVBLMBNCVJZRRY-UHFFFAOYSA-N 450.582 3.469 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n1)CC2 33325594 HTLFFQKKRGAFBD-NRFANRHFSA-N 495.601 3.434 0 40 JGAB O=C(COc1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 35535457 MHUNBPFLJOBCDV-UHFFFAOYSA-N 495.992 3.195 0 40 JGAB Cc1ccnc(NC(=O)C2CCN(C(=O)c3cc(S(=O)(=O)NCc4ccco4)ccc3C)CC2)c1 40150285 LJMWBNKDZKUKPV-UHFFFAOYSA-N 496.589 3.261 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)CN(Cc2ccccc2)C2CCCCC2)c(=O)[nH]c1=O 40151478 MJMKOTBJVPVVOW-UHFFFAOYSA-N 455.603 3.107 0 40 JGAB COC(=O)/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C1=C(N=2)C(=C2SCCS2)CCC1 51329745 DIEHRRHWRLDGGE-KVVHSQDJSA-N 456.614 3.216 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)c1C 53517411 DUTTXTUFMRWYDK-UHFFFAOYSA-N 491.983 3.140 0 40 JGAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCN(CC(N)=O)CC3)c2c1C 57286223 JAUVFDJFLTZDPZ-UHFFFAOYSA-N 485.635 3.076 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@H]3CCCO3)cc2c1 57643281 HJYZCIBRDJYOED-JOCHJYFZSA-N 462.529 3.192 0 40 JGAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)c3)n2)c1 67289612 QPSNSCDBJSQJTF-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1 97054104 IQQRJZFGTHDGGV-INIZCTEOSA-N 457.962 3.345 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Nc3ncc(C)s3)CC2)cc1 101498105 IEIZJCSNPPBXEJ-IYBDPMFKSA-N 450.586 3.133 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733140 YAOKQZBUAXIOEP-HXUWFJFHSA-N 485.650 3.394 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223113795 SGUWMUFDTJXMCY-IBGZPJMESA-N 477.602 3.234 0 40 JGAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 223673356 DAFHGDNPJBBJOG-UHFFFAOYSA-N 457.596 3.412 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224628259 QIKGSLFCNPJIIC-KRWDZBQOSA-N 496.029 3.057 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)Cc1ccccc1Cl 225096667 AVVYYMUCERVNNR-UHFFFAOYSA-N 456.395 3.104 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCC1(c2ccccc2)CCOCC1 225253985 IUGLGURSRYVRNT-JOCHJYFZSA-N 460.596 3.104 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230674 WJGZXCDXWQBGNK-SRCYTUNASA-N 466.534 3.256 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)CC4CCCCC4)C3)n2)[nH]n1 257216337 CUCSACKWHDQNNJ-OAQYLSRUSA-N 480.661 3.365 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260928017 HJJNPKCOHPEJMP-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB C[C@@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702291 AUPHVKFGLQXAIV-HNNXBMFYSA-N 485.027 3.315 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NCCn1c(C)nc2ccccc21 503865531 YSZAQALJMHXEEM-UHFFFAOYSA-N 471.583 3.350 0 40 JGAB Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 3215372 MHKSQASCMMRBCR-UHFFFAOYSA-N 476.558 3.215 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 3239565 YKITYEBCFRZXNH-INIZCTEOSA-N 473.551 3.004 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccccc1 3340050 WWSBCXUPERANPN-UHFFFAOYSA-N 463.540 3.323 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)nnc2N2CCOCC2)c1 8725792 LJKRDLFTMACONH-SFHVURJKSA-N 495.605 3.153 0 40 JGAB CCOc1cc(C(=O)n2nc(C)c(S(=O)(=O)N(CC)CC)c2C)cc(OCC)c1OCC 8768896 PKAQRDUKKPWJDW-UHFFFAOYSA-N 467.588 3.415 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(C)c3ccccc3)C2=O)cc1 8930346 NQLWTOPCVQADFJ-UHFFFAOYSA-N 459.502 3.162 0 40 JGAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c1 9015365 XFNSDBAGTAYDFE-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)cc2)cc1 9054199 METPUXROJATFNP-INIZCTEOSA-N 495.557 3.343 0 40 JGAB O=C(COc1ccc(Br)cc1F)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9119390 ZOANUZDGEOIHHY-INIZCTEOSA-N 456.333 3.183 0 40 JGAB CCOC(=O)c1ccc(NC(=O)N[C@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)cc1 9183558 SOMAMTCRRKXVMM-INIZCTEOSA-N 460.327 3.385 0 40 JGAB O=c1nc2n(c(O)c1[C@H](c1ccc(Cl)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 9183611 VHQXAHKFEJEDIE-CYBMUJFWSA-N 490.994 3.036 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1 9349102 UMURGXBATLPVIU-UHFFFAOYSA-N 478.530 3.399 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 9452079 ZUJBHTOEAWRKAO-OAQYLSRUSA-N 469.563 3.165 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9463474 ZFQFFRLINMTWNL-VAWYXSNFSA-N 467.591 3.362 0 40 JGAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9590818 JSWSULAQRWCNEN-UHFFFAOYSA-N 451.548 3.285 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)c1C 9665685 UUCYOXIXWGDWHZ-UHFFFAOYSA-N 451.545 3.100 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)cc1 9744737 VQWGVDPKCMAUPJ-IBGZPJMESA-N 463.987 3.337 0 40 JGAB COc1ccc(CNC(=O)C2CCC(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1OC 9765908 NOOFLJYFZXPFQA-UHFFFAOYSA-N 470.566 3.460 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9788953 JROJKEITTNZQNH-UHFFFAOYSA-N 482.514 3.329 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCN(c2ccccn2)CC1 9798284 IFURRHFMTUYIET-UHFFFAOYSA-N 494.573 3.006 0 40 JGAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(N)s2)c1C(=O)N1CCOCC1 9833575 XMBHAIFZHLXURX-UHFFFAOYSA-N 475.621 3.360 0 40 JGAB CCc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 9846754 OHUQBGSWFXOJMX-LJQANCHMSA-N 463.534 3.208 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccco2)cc1 9868830 SGIQGNOZXOZISK-UHFFFAOYSA-N 454.548 3.454 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21 9899592 JTAJOGNRVGITDU-UHFFFAOYSA-N 478.574 3.182 0 40 JGAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1)c1ccccc1 9973638 HRWYCHVFYTWCIQ-PMACEKPBSA-N 451.406 3.300 0 40 JGAB O=C(COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)Nc1ccccc1Cl 11052528 BKOAKNGQZFJOIG-UHFFFAOYSA-N 482.850 3.195 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)cn2C)CC1 12069871 SWJCZGRVPMRIAE-UHFFFAOYSA-N 451.498 3.074 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N 12474257 GYVBOCKIWVWQSG-HXUWFJFHSA-N 497.552 3.116 0 40 JGAB CN(CCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1ccccc1 12544930 REKZDMWJWNHXDB-UHFFFAOYSA-N 467.547 3.472 0 40 JGAB CCOC(=O)c1oc2ccccc2c1CN1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 12765979 NLFWJSWQDSDSJN-UHFFFAOYSA-N 485.562 3.108 0 40 JGAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12795218 HNLPVPHLDMENKW-LXGFQCHUSA-N 466.047 3.120 0 40 JGAB COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12804945 VYZZCIVYYCKMKF-UHFFFAOYSA-N 472.394 3.255 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(Br)cc1 12812732 HUINSQYPPRERRJ-KSSFIOAISA-N 467.385 3.397 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccccc5)c4n3)C2)c(OC)c1 13083708 YEELSZOPBMAIAT-KRWDZBQOSA-N 474.521 3.012 0 40 JGAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 13148757 WZULLKKRBLSZHO-UHFFFAOYSA-N 495.916 3.488 0 40 JGAB CCCC(=O)N[C@@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 13477796 HNABZMYZHVZKOJ-INIZCTEOSA-N 478.833 3.383 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 13680947 UYNJJNFGNWRCLV-UHFFFAOYSA-N 454.932 3.305 0 40 JGAB CC[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714494 WUKHDYTWYOQZCY-NRFANRHFSA-N 450.004 3.229 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc2C)cc1 14071275 YAMUCLUFYZJDMQ-NHCUHLMSSA-N 497.573 3.084 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN[C@@H](C)c1cccc2ccccc12 14183605 XVYSLOXYXCNAMU-SFHVURJKSA-N 483.590 3.159 0 40 JGAB CC(C)(C)n1nnnc1SCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14676298 UBZURCAHDQGUDO-UHFFFAOYSA-N 465.627 3.481 0 40 JGAB O=C(CN[C@@H](Cc1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15487592 IDMFNKDZTMXNOX-SANMLTNESA-N 477.630 3.234 0 40 JGAB CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 15959606 GASZDIULMREVBT-UYAOXDASSA-N 489.613 3.076 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3cccc(C)c3C)CC2)cc1 16039345 BQGVBNLVBPLBIA-LJQANCHMSA-N 457.596 3.156 0 40 JGAB CSc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCC(C)C)c(=O)c3ccccc32)c1 17113251 MUUYYXCNNYLEJF-UHFFFAOYSA-N 496.633 3.466 0 40 JGAB CCCn1c(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)nc2ccccc21 19356907 HDQZNAIHPVPCJO-MRXNPFEDSA-N 451.552 3.246 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 19550030 DVHSSXLNRGSYTM-IDIXZGLXSA-N 490.487 3.059 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(c1ccccc1)c1ccccc1 20033350 UTTUVHAHUFESGN-UHFFFAOYSA-N 450.560 3.156 0 40 JGAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)cc3N2)cc1OC 20601924 XPRVNINOZFUJAL-QINHECLXSA-N 479.503 3.481 0 40 JGAB COc1ccc(-c2noc(CCCCCNC(=O)CN(c3ccccc3C)S(C)(=O)=O)n2)cc1 21558515 XFMFTLDKLFODQH-UHFFFAOYSA-N 486.594 3.349 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1 22315582 ADVALUZVZZLWEV-IBGZPJMESA-N 486.615 3.471 0 40 JGAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C(C)=O)cc3)nc12 22998646 IUUDLQWITQFMQA-UHFFFAOYSA-N 469.563 3.495 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 23846298 KFTZGZKDRJIWCJ-DHLKQENFSA-N 451.523 3.128 0 40 JGAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1 33068241 KTGMZHGEUVHXFO-UHFFFAOYSA-N 488.887 3.162 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287539 HQJPZSZABUZVFA-UHFFFAOYSA-N 480.546 3.434 0 40 JGAB CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(c3ncnc4c3oc3ccccc34)C2)CC1 33290519 REVNFIRFONBWMR-MRXNPFEDSA-N 451.527 3.330 0 40 JGAB CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccccc3)nnc12 33292140 KUOWERZDUGYEHL-UHFFFAOYSA-N 498.996 3.343 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)C2=O)o1 34721441 OZRDKIJYGZNHHJ-UYRXBGFRSA-N 475.457 3.177 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 35432649 GDBMVNYBJKZCGU-UHFFFAOYSA-N 476.396 3.111 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 40148952 WYQVAFPEFWQVIT-OKYCLFFTSA-N 471.598 3.463 0 40 JGAB Cc1ccc(NC(=O)NC[C@@H](C)Cn2cccn2)cc1NC(=O)NC[C@H](C)Cn1cccn1 40149982 MJSIQBWDEGQMQE-MSOLQXFVSA-N 452.563 3.304 0 40 JGAB CC(C)CCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(O)=N2 49551603 PPWVLPXOBNNLSR-CYBMUJFWSA-N 454.405 3.195 0 40 JGAB O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)N1CCc2ccccc21 56949792 RNJOJHCZLRTOIS-UHFFFAOYSA-N 463.509 3.069 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415846 AKZNYEYGVXMXHO-RUZDIDTESA-N 478.593 3.387 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478348 OYFWNUQBHSUGTO-JOCHJYFZSA-N 461.006 3.461 0 40 JGAB O=C(NCc1ccnc(OCC(F)(F)F)c1)[C@@H]1CSCN1C(=O)c1c[nH]c2ccccc12 58016949 KIOWAQCJFPSFQX-KRWDZBQOSA-N 464.469 3.336 0 40 JGAB CCn1c(=O)c(C(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O 62679068 OEZIEHRXFAQABO-LJQANCHMSA-N 489.601 3.290 0 40 JGAB COc1cccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1OC 67291594 PHQYSMZNZQORAY-UHFFFAOYSA-N 498.580 3.305 0 40 JGAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cccs4)cc3)[C@H]2CO)cc1 72321344 ITDNSAWPBKLUMU-NFBKMPQASA-N 452.532 3.470 0 40 JGAB biogenic,in-vitro COc1cc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)c(OC)cc1Cl 72329634 OJGLIYSWVCSYJC-UHFFFAOYSA-N 469.885 3.372 0 40 JGAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)S1 96117445 YSJBRVPFIZGJLO-GJYPPUQNSA-N 493.655 3.366 0 40 JGAB COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)n[nH]c1Cc1ccc2c(c1)CCO2 96222505 KJCGXFZOYYIFAE-MRXNPFEDSA-N 454.479 3.059 0 40 JGAB biogenic COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)o1 107956056 LPDXDNXLHRDPER-UNOMPAQXSA-N 476.441 3.436 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222372075 ZDQWOCYIGHRVDO-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222639970 PJEMUUBOEVOGSS-KRWDZBQOSA-N 480.030 3.438 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 222885326 XUNUSUDJDLABMZ-INIZCTEOSA-N 485.528 3.217 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223610687 FTHUTMNCRRPDRN-SFHVURJKSA-N 480.030 3.276 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)c(C)c2)cc1OC 224306888 CZNMNHCYEJVYFG-UHFFFAOYSA-N 457.346 3.034 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224683311 WUXQTJJNFJWSDJ-QGZVFWFLSA-N 493.576 3.207 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224985121 UZMROMCDEXLROY-VQTJNVASSA-N 459.612 3.093 0 40 JGAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 225072320 BHIRZJAMBPPWHO-SFHVURJKSA-N 450.557 3.054 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225209471 JZBNPWXFRWVNKY-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccc(NC(=S)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c(OC)c1 225223338 VIYNBUKKCATZHT-UHFFFAOYSA-N 461.584 3.244 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225491879 GWBJCRUBZKWDFW-NRFANRHFSA-N 473.639 3.483 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN(C)S(=O)(=O)c1ccccc1)[C@@H](C)C(=O)NC(C)C 225493077 CNNGEPLWCXKVHY-NRFANRHFSA-N 473.639 3.338 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 226021056 LOQNUOXWGUTPGM-UHFFFAOYSA-N 495.395 3.303 0 40 JGAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCN(C)CC1)CC2=O 253398302 GWYIVXHHRHKYEK-SLOJVCQJSA-N 496.696 3.255 0 40 JGAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccccc2OCc2nonc2C)cc1 257321011 VZRPQDUVOOQTGQ-JOCHJYFZSA-N 450.495 3.011 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260779529 ZHOUPDAVIJKDRR-GOSISDBHSA-N 480.030 3.356 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)cc1OC 260890317 BXRUXALDSBMIKV-IBGZPJMESA-N 498.557 3.099 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260898638 DNSBYOIITAPXFU-OFNKIYASSA-N 473.639 3.338 0 40 JGAB O=C(NC[C@@H]1CCCO1)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Br)ccc21 408575179 KDDFIMIUJHGSFK-KRWDZBQOSA-N 485.338 3.021 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 408592831 OVAQTHQSYRNWJU-HXUWFJFHSA-N 492.041 3.094 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Br)cc1 408597237 UIEKITBSUYOOAX-OVCLIPMQSA-N 461.268 3.014 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)CC1 408626204 UWDYPPLAXOLIQZ-UHFFFAOYSA-N 465.959 3.364 0 40 JGAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1 408659373 SGKKYZNAODFPKJ-AWEZNQCLSA-N 497.857 3.342 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 409378713 QREQETHXWVGVMJ-GZEZKRSXSA-N 479.529 3.444 0 40 JGAB O=C(Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1)NCCCN1CCN(c2ncccn2)CC1 508591069 ZAFUYJYOHSWNDL-UHFFFAOYSA-N 498.587 3.346 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OC[C@H](C)N)C(=O)O 2037879672 KPXUVMFJDVYOIA-RDAXPCIFSA-N 490.000 3.023 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1 914216 LLYRCQHZGOVRMQ-OAQYLSRUSA-N 484.574 3.247 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375301 ZZDGUURNBHKUMH-QHCPKHFHSA-N 489.580 3.243 0 40 JGAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCC3)cc2)CC1 1380704 VDTPKWFIQHZNCF-UHFFFAOYSA-N 467.595 3.438 0 40 JGAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2620685 DUWGVZSCTFAPGI-UHFFFAOYSA-N 479.558 3.304 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3270351 PFWUWJVCPBBIIF-UHFFFAOYSA-N 460.339 3.214 0 40 JGAB CN(C(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 3323824 UAYIFXBHKJCJEP-GUBFPNNNSA-N 465.930 3.208 0 40 JGAB CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1 6821916 WWBBHVBJWDDGTP-UHFFFAOYSA-N 492.580 3.012 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 8735691 ISLCBIFKGNHYLJ-SCTDSRPQSA-N 496.566 3.418 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 8750124 LVGQEVWYKIRYPZ-HXUWFJFHSA-N 452.294 3.416 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1 8824539 BRMSKDKLFCBQRF-JLTOFOAXSA-N 495.985 3.172 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCC[C@@H]2CCCC[C@@H]21 8922980 RPGHYIMZWUBTKY-LPHOPBHVSA-N 479.624 3.122 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2C)c1 9124919 QEYGUXCGSLTXRQ-UHFFFAOYSA-N 480.015 3.425 0 40 JGAB CC(C)[C@@H]1C(O)=Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 9170159 AKNIFCHLBIULSW-ZAAXVRCTSA-N 452.511 3.029 0 40 JGAB biogenic Cc1cc(C)cc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c1 9193518 RZQGWLUOMPBMMH-UHFFFAOYSA-N 459.550 3.320 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2C)ncc1Cl 9206930 YSMOCVMGGBAMBF-UHFFFAOYSA-N 459.911 3.451 0 40 JGAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1[C@H](C)Oc1ccccc1 9263849 SUXGBRVIOLFCGX-HNNXBMFYSA-N 466.567 3.359 0 40 JGAB COC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C1 9325288 KAMFFFOMOLCOAN-UHFFFAOYSA-N 463.515 3.455 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1c2ccccc2OC[C@H]1c1ccccc1 9376605 AKNASTQLZMGIQD-DEOSSOPVSA-N 493.585 3.286 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1 9418812 DSGTUCYHBLWYJL-AWEZNQCLSA-N 453.923 3.477 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(NC(=O)c2cccs2)c1 9547176 OCQORXJXBISBBB-IBGZPJMESA-N 486.619 3.446 0 40 JGAB C[C@H]1Oc2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cc2NC1=O 9609757 YBRAAZZIZXJVDC-CQSZACIVSA-N 495.513 3.230 0 40 JGAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 9660619 WLPFXPTYYWHHER-UHFFFAOYSA-N 495.333 3.016 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1 9713626 XWRDCTIKSQURRH-LPHOPBHVSA-N 461.609 3.412 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cncc(Br)c1 9715276 VFPFXDJIIWANTR-UHFFFAOYSA-N 454.346 3.280 0 40 JGAB COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4C[C@@H]3C)cc2=O)cc1OC 9716568 HXGPSSCRYBSENW-SFHVURJKSA-N 478.545 3.346 0 40 JGAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 9747879 DKTGYTRWHAMVKJ-AREMUKBSSA-N 456.502 3.372 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)CC1 9849625 DUOSUIAGACRXAT-UHFFFAOYSA-N 483.609 3.369 0 40 JGAB O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9873562 OVOYDBISMMNXPT-GOSISDBHSA-N 470.323 3.294 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 9963496 IHSGXJZIDKFCIK-QGZVFWFLSA-N 494.544 3.304 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)c(C(=O)OCC)c1C 11914122 QWGOJJPEMMRQMT-UHFFFAOYSA-N 473.482 3.347 0 40 JGAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccncc1 12481675 RINRTMGDAFBCAH-HFZDXXHNSA-N 484.560 3.204 0 40 JGAB CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21 12538417 LERMDJKLMLIQQB-STQMWFEESA-N 450.561 3.201 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C[C@H](C)O1 12623805 JSTOBVVMSJSXHJ-GJZGRUSLSA-N 456.486 3.433 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)C1=O 12789597 TZTJXWIVUVFCKP-QPPBQGQZSA-N 466.538 3.455 0 40 JGAB CCN(CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccccc1 12793521 AYCVWWLBGCIIAV-FQEVSTJZSA-N 459.612 3.129 0 40 JGAB Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12849936 WTPXTATYDHNSNC-UHFFFAOYSA-N 459.955 3.148 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12977368 IWYIYDDQVANSGF-GOSISDBHSA-N 450.944 3.143 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C(C)C)CC2 13086009 MTPFBIAXJXXNRS-HSZRJFAPSA-N 450.491 3.404 0 40 JGAB Cc1ccc(C)c(N([C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c1 13679039 HOJGGKCAARNBAV-GOSISDBHSA-N 450.004 3.460 0 40 JGAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 14141902 QYYSLCWVVAYYFK-GOSISDBHSA-N 471.608 3.428 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c(C)c1 14870722 PFLJEZDBGFRLGW-UHFFFAOYSA-N 471.623 3.488 0 40 JGAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](C(C)C)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959846 BOXYVJIHBRRNLB-AJGMTHFWSA-N 451.954 3.268 0 40 JGAB biogenic COC[C@H](C)n1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 16067174 BTYSGKHPRAZXFH-LSDHHAIUSA-N 452.536 3.070 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)cc2c1 19824576 YPFFFWJQRXBXOS-UHFFFAOYSA-N 472.655 3.268 0 40 JGAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 19940466 PZAAIUPDUQAOIT-UHFFFAOYSA-N 494.617 3.405 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cc(C)n(C)c1C 20416252 WOJUJMGLGXQNKO-UHFFFAOYSA-N 479.603 3.334 0 40 JGAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 20467197 ABFIMAFRRXSRLO-WZCVDXEVSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 20493095 YHEKWYVBMJHVAH-ZDUSSCGKSA-N 456.948 3.009 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c(Cl)c1 20494390 DOCSXFBQOQWGAF-UHFFFAOYSA-N 482.942 3.083 0 40 JGAB COc1ccc2c(ccn2CC(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1 20737823 IKHMGRCJDHJGJW-UHFFFAOYSA-N 453.539 3.020 0 40 JGAB O=C(Nc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccccc1 20914002 KDJRPXWQNNWZHI-UHFFFAOYSA-N 450.520 3.082 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 22274496 DHKZBOQCPXJIEE-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1 22522191 HMNNRYLZURXLFZ-ONNFQVAWSA-N 468.478 3.398 0 40 JGAB CC(C)CN1CCO[C@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 22693571 WWGUDGZKLCMOJV-DENIHFKCSA-N 468.623 3.044 0 40 JGAB O=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 22701588 XLRAEWKZWBWGGE-UHFFFAOYSA-N 485.031 3.056 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1 22917305 VUWKILYOZBVNNX-UHFFFAOYSA-N 479.046 3.127 0 40 JGAB CC(C)c1ccc([C@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 22933570 MOMQMHCVRQCVFB-DEOSSOPVSA-N 459.598 3.035 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)c1 23111587 REULWTMJNJEFIF-UHFFFAOYSA-N 457.552 3.487 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3C)CC2)Cc2ccco2)cc1 23440384 NPXDBJJKFOWYEH-UHFFFAOYSA-N 467.591 3.436 0 40 JGAB COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccc(F)cc4)nn3c2=O)cc1 27526626 BCZMEASTSRGEPG-UHFFFAOYSA-N 457.512 3.015 0 40 JGAB O=C(C[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccccc1C(F)(F)F 30937564 RYLFCFZBQGCGBH-FQEVSTJZSA-N 487.482 3.304 0 40 JGAB CS(=O)(=O)Nc1cccc(CNC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1 32891564 KXZSFFBOUZYJTL-UHFFFAOYSA-N 450.992 3.175 0 40 JGAB CCOCCCNC(=O)C1CCN(C(=O)c2ccc(OCc3cscn3)c(OC)c2)CC1 32921797 LTOUQCVKSWNJLB-UHFFFAOYSA-N 461.584 3.126 0 40 JGAB O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCC2 35898256 QNIOXNSYJPDZRM-OHQAAIJDSA-N 451.548 3.413 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 44915239 NGDPNQNEUUSQLI-FQEVSTJZSA-N 479.986 3.378 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1 57503991 HDVDFMCATKKTIB-UHFFFAOYSA-N 454.446 3.054 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCCc1ccc(Cl)cc1 67205663 LRCCRKMKJMYJHA-UHFFFAOYSA-N 471.941 3.424 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c(Sc3ccc(C)cc3C)nccn2c1=O 67255613 DHQSHKOGEWCNLY-UHFFFAOYSA-N 477.546 3.474 0 40 JGAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)Nc1cccc2nsnc12 97654845 DNVOCGXESOQJKC-LDADJPATSA-N 473.474 3.118 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OCC)c(OC)c5)no4)[C@@H]3C2=O)cc1 101272718 DFFJFHHPOOZROU-SFTDATJTSA-N 492.492 3.036 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)C1 103289780 TWNFURXVNWBYJD-IPVFLDMMSA-N 468.667 3.076 0 40 JGAB C[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222678356 CXMABYSOKUKANW-GFCCVEGCSA-N 459.351 3.408 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 223522345 UTSWKCDOAJFNNM-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223610493 QRGRDVLQXYNHCM-GOSISDBHSA-N 480.030 3.276 0 40 JGAB Cc1ccccc1OCCNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224003009 JNVLVULVSWKXDG-UHFFFAOYSA-N 493.629 3.310 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224194721 HCZOXNVOUKRYCR-JOCHJYFZSA-N 459.612 3.013 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 224770954 MZOKZYHFCZZHEU-UHFFFAOYSA-N 458.565 3.308 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224859916 GLZBNVCEICKEBI-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(OC)cc3)S(C)(=O)=O)s2)cc1 224889747 IESVEHCJFVFVRI-UHFFFAOYSA-N 476.580 3.407 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1Cl 225060400 ZTOZDBAEIFUVLK-LBPRGKRZSA-N 453.973 3.355 0 40 JGAB C[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225377089 MVXUBLBSGPVEPQ-CQSZACIVSA-N 491.482 3.487 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225580514 DXLIOIBBLQSWJG-DENIHFKCSA-N 499.633 3.252 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)Cc1cccc(Br)c1 225618720 FQWBTTDHQWYPCD-UHFFFAOYSA-N 453.358 3.423 0 40 JGAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4CC)n2)cc1 225700214 NCGAMRFAEMBVQE-UHFFFAOYSA-N 460.537 3.010 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@H]3C2=O)cc1 247909732 LBERSECVYLVPHE-LUCIHVKJSA-N 451.910 3.088 0 40 JGAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 257251779 JSEAFSMXMBCELJ-HXUWFJFHSA-N 458.914 3.344 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 408534522 STKQLUQVTBSPNS-UHFFFAOYSA-N 465.531 3.414 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 408548657 KPWAGYJPNFEJSK-CXUHLZMHSA-N 463.259 3.233 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccccc2NS(C)(=O)=O)cc1OC 408630410 UCQBLLSESNXJKT-UHFFFAOYSA-N 497.573 3.300 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1 408658753 IPLZQCXBLURNJH-XFEAKLGESA-N 460.486 3.386 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409060584 VAJXHNRZSFOUDJ-QNFOJNSQSA-O 494.955 3.382 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OC)c3O[C@@H](C)C(=O)O)C2=O)cc1 409226298 MSQWHGVWXFAQPU-FHNWIRHTSA-N 486.502 3.231 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(C(=O)c1cc(F)cc(F)c1)C2 1549168051 SQZRNYGYLIYQNN-JOCHJYFZSA-N 467.516 3.430 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC2(CC1)[C@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549174672 PLDLNLFFXIYFEC-NRFANRHFSA-N 452.555 3.002 0 40 JGAB COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@]41C)[C@H]32 1772592038 XNTNCSKBTFROEZ-ZSNPLBOMSA-N 472.534 3.037 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)NC3CCCCC3)o2)cc1 922196 IDYJPYNZYWHBCE-UHFFFAOYSA-N 452.602 3.308 0 40 JGAB CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3CCN2CCCCC2)C1 2438719 RVBGPBQCLCDGGK-UHFFFAOYSA-N 459.015 3.341 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(OC(F)F)cc1 3293731 LEXLLEHZJHHDES-UHFFFAOYSA-N 480.445 3.155 0 40 JGAB CCOC(=O)c1sc2nc(COC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2c1C 3298010 ADQJONMUTXZFCJ-BQYQJAHWSA-N 488.518 3.252 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1C 6442001 KJMBXAZYMVLAQD-GBXCKJPGSA-N 456.550 3.463 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4ccc(N5CCCC5=O)cc4)C3=O)ccc2c1 8745379 PQFBAEMJXLTXBU-HHHXNRCGSA-N 486.528 3.381 0 40 JGAB CC(C)CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 8900985 FHDMWNUOAJPZOU-HNNXBMFYSA-N 454.643 3.105 0 40 JGAB Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C 8991438 RSTXQIYSVIRHLU-UHFFFAOYSA-N 463.369 3.460 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@@H]3CCCc4ccccc43)CC2=O)cc1 9223262 WGNMRXNPDLNOPW-AUSIDOKSSA-N 469.607 3.264 0 40 JGAB CCOc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 9283562 NUAGVZFLBVAQSX-MRXNPFEDSA-N 470.547 3.061 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)CCC(=O)O)C2=O)cc1 9411302 OVEMNWCQVKVEKJ-OAQYLSRUSA-N 468.506 3.010 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 9615261 ITNVWAPTXSCGJW-OAQYLSRUSA-N 493.585 3.429 0 40 JGAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9632270 HKJXNZJDMXDZPB-HNNXBMFYSA-N 479.514 3.344 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1C(F)(F)F 9632554 DHOCUVBXCIZULM-UHFFFAOYSA-N 456.442 3.285 0 40 JGAB CSc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(F)cc1 9711796 QIVYGBXIUQEBKB-UHFFFAOYSA-N 476.555 3.007 0 40 JGAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9798768 ZNSYQUGNVKDVEG-JOCHJYFZSA-N 478.570 3.216 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2ccccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974127 NPIASSLFBDQLGM-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 10220718 IQONYGCTVLIYFY-UHFFFAOYSA-N 496.501 3.174 0 40 JGAB C[C@@H]1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N1S(=O)(=O)c1ccccc1 10326196 RDFOXWRFVAFLKR-MRXNPFEDSA-N 450.516 3.485 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(C)cc1)c1c(C)cccc12 10335567 PZFVVPCMHXDJRS-XMMPIXPASA-N 466.563 3.274 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Br)cc5)CC4)ncnc32)cc1 11665805 NMQJSKOVYPPEHO-UHFFFAOYSA-N 478.354 3.244 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2F)CC1 12564181 JWWORATYYXBEAL-UHFFFAOYSA-N 450.440 3.180 0 40 JGAB C[C@H](NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2)c1ccc(S(N)(=O)=O)cc1 12601295 ZBDBUZWNGSBOHM-INIZCTEOSA-N 470.620 3.368 0 40 JGAB CCCn1c(CCC(=O)NCc2ccc(C(F)(F)F)cc2)nc2cc(S(N)(=O)=O)ccc21 12624061 KCVLOQFIHSOPSW-UHFFFAOYSA-N 468.501 3.362 0 40 JGAB COc1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1OC 12661148 NCTYGLPITBDCSR-ILSIFQBBSA-N 464.555 3.142 0 40 JGAB biogenic COc1ccc(-c2nnc(S[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)n2C)cc1 12691337 YQOFDXAZHZKOPC-GOSISDBHSA-N 451.596 3.316 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2CC)CC1 12696120 CDCHIDVSPBMPHN-AWEZNQCLSA-N 451.614 3.377 0 40 JGAB Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12751545 SSUFBJQBFGUOKR-GOSISDBHSA-N 451.523 3.382 0 40 JGAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc12 12771838 IQVUHJCZYOTFHY-UHFFFAOYSA-N 472.514 3.109 0 40 JGAB CNC(=O)CN(C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1C(=O)NC 12882809 FDTPOMGUTUWTCP-UHFFFAOYSA-N 467.529 3.292 0 40 JGAB CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 12887526 NVNOPLSRTSMGCB-KUZRIEKOSA-N 483.650 3.464 0 40 JGAB biogenic CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)c(=O)n2Cc1ccccc1 13069946 WEFVLLVZTUHAGJ-IRFCIJBXSA-N 465.598 3.005 0 40 JGAB CNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc(OC)c(OC)cc2[nH]c1=O 13086051 RCTDOMVZXAQCNY-JOCHJYFZSA-N 469.563 3.014 0 40 JGAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 13165235 INMUZVLNHXNPEJ-UHFFFAOYSA-N 493.585 3.231 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2 14120358 PRSDTGXUTUGXKH-WFASDCNBSA-N 457.618 3.446 0 40 JGAB CCOC(=O)c1c(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)sc2c1CCCC2 14397706 QJDWTKCGGLAEBN-UHFFFAOYSA-N 480.608 3.213 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12 16011922 IXLAGWAHWRNMAU-ORGXJRBJSA-N 454.324 3.030 0 40 JGAB Cn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(F)cc1 16044541 SQBXDCAVVJFHBQ-SFHVURJKSA-N 466.604 3.062 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16606946 SBQXCPMCORDUJX-VZIOXZNFSA-N 478.570 3.246 0 40 JGAB CC[C@@H](CCNS(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1 16611329 IGLNYHIFBJGOPS-HNNXBMFYSA-N 451.397 3.419 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1 16689612 DYEJJUBKQODJQU-UHFFFAOYSA-N 456.564 3.357 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nnc(SCc3cccs3)s1)C2=O 16695127 FLYUFHPXJLWFTQ-VOJFVSQTSA-N 451.599 3.331 0 40 JGAB O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1 16843716 ODBANPUDKFYJAE-UHFFFAOYSA-N 486.981 3.155 0 40 JGAB CN(Cc1cccc(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 18008582 MLTVTSKNKOVHIU-UHFFFAOYSA-N 464.971 3.171 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1 18060731 BATKMQCXQBBEQI-UHFFFAOYSA-N 468.959 3.096 0 40 JGAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308270 ARWIAGHTCSGUHT-DEOSSOPVSA-N 478.545 3.386 0 40 JGAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22798871 RZQUXZSFCGKUGA-LJAQVGFWSA-N 498.583 3.180 0 40 JGAB CCN1CCN(CC(=O)Nc2cc(S(=O)(=O)N(CC)c3ccccc3)ccc2Cl)CC1 22924208 SCRXBWDZEDWQFJ-UHFFFAOYSA-N 465.019 3.131 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)c1 23108221 RRVUAIGNRUAVTA-JOCHJYFZSA-N 456.564 3.209 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CC1 23968083 BPNQNGPUEQSJBK-QGZVFWFLSA-N 465.579 3.308 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)o1 23983339 VZCHQFNVEGHHLG-UHFFFAOYSA-N 465.535 3.207 0 40 JGAB Cc1cccc2c(=O)n(CCCC(=O)N3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)cnc12 24709881 WDUDKVVGEHMRAO-UHFFFAOYSA-N 494.617 3.249 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 24818165 GXFLFQUSMFWJQS-AWEZNQCLSA-N 471.604 3.395 0 40 JGAB COC(=O)c1cnc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)s1 32494558 PZTUMIRZRKTTSM-UHFFFAOYSA-N 452.330 3.183 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Oc1ccc(Br)cc1Cl 32768132 NIUNIBWYMCLHFD-ZDUSSCGKSA-N 463.737 3.466 0 40 JGAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2ccsc2n1 35510544 AMHHZTOYSHSUFT-UHFFFAOYSA-N 494.916 3.223 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 35528591 GVFNCAAHMYXMFO-UHFFFAOYSA-N 482.585 3.182 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1ccc(C)cc1 41089548 OHNLEQQPLSQEHH-UHFFFAOYSA-N 477.473 3.287 0 40 JGAB O=C(Nc1cc2[nH]c(=O)[nH]c2cc1Br)c1ccccc1I 42270723 BIRKJPVISNIURM-UHFFFAOYSA-N 458.053 3.476 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(C(F)(F)F)c4)ncn3n2)cc1 51316961 BVCHZFQVMIRAJX-UHFFFAOYSA-N 471.439 3.292 0 40 JGAB CCCCCCNC(=O)[C@@H]1CCCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C1 62590090 QSDQNANNEKILQY-QGZVFWFLSA-N 491.430 3.484 0 40 JGAB CN1C[C@H](NCc2cccc3c2OCO3)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 96113505 NGUROTIATBEZLQ-DYESRHJHSA-N 473.520 3.117 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 96247038 UZJRBXBWJZXSIB-NVXWUHKLSA-N 476.714 3.400 0 40 JGAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CSc1nc(C3CC3)nc3c1c(=O)[nH]c(=O)n3C1CC1)C2 102831481 IKVAVYCGGPASHE-ZDVXSHRPSA-N 469.611 3.115 0 40 JGAB COc1ccc(/C=C2/N=C(SCC(=O)N3CCOCC3)N(c3cccc(OC)c3)C2=O)cc1 104391713 YTOQTUUJNSYGSX-KGENOOAVSA-N 467.547 3.040 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1CCc2sccc2[C@H]1c1cccs1 105132473 MWDGEYZNOJJCRI-FPTDNZKUSA-N 473.645 3.382 0 40 JGAB COc1cc(OC)c([C@@H]2NC(=O)N(C)[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1OC 106213665 CPXMZWXXWGJXLS-TXPKVOOTSA-N 474.457 3.220 0 40 JGAB CC(C)N1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O 108277441 DIMZOBVEBYHZAF-YBEGLDIGSA-N 469.357 3.131 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CC[C@@]34C)c2)n[nH]1 108534444 TYSLPSQHLCVAKP-VWLOTQADSA-N 458.522 3.498 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222583689 RFEOKEXNQXUZFJ-UHFFFAOYSA-N 489.594 3.173 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(OC)cc(OC)c1 223020469 HPACJGDYNBMIGK-HNNXBMFYSA-N 479.371 3.399 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccnc1 223130859 MAOJLCUEINJVPB-RPWUZVMVSA-N 462.623 3.189 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225050497 BUSKZTJENULTKV-FQEVSTJZSA-N 473.639 3.001 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225438426 IVGCXFPGEGWAMR-XMMPIXPASA-N 487.666 3.391 0 40 JGAB CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)S(=O)(=O)c1ccc(Cl)cc1 226072008 WOJBWGGQJRDDNG-UHFFFAOYSA-N 460.943 3.048 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cn(C)c4ccccc34)CCO2)CC1 257206897 BFJGHDBTGLPGCO-NDEPHWFRSA-N 494.611 3.132 0 40 JGAB CN(C[C@@]1(O)CCCN(c2ccc(F)cn2)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1 257298425 RLOBPRBUGZDEMA-FQEVSTJZSA-N 451.424 3.219 0 40 JGAB Cc1nc(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cs1 257328705 XGTVGDYFKIYJFB-AVRDEDQJSA-N 491.057 3.108 0 40 JGAB Cc1c(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccc(F)cc2)cccc1N1CCOCC1 257340435 ZGCJJAMBFTUVDZ-QHCPKHFHSA-N 465.569 3.497 0 40 JGAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 260836560 QVQAMGFYSNUUQP-UZLBHIALSA-N 462.568 3.279 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 261066016 OQNWXAYOYZZGOJ-MOPGFXCFSA-N 491.629 3.486 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 408620170 NDTJLYJQALMNGV-UHFFFAOYSA-N 469.563 3.011 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 408621572 LOGIXKIROWCYDS-CQSZACIVSA-N 472.394 3.018 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408662092 WZVQSFCDQNMDGZ-ZDUSSCGKSA-N 465.289 3.315 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OC)c2=O)=N1 409030640 HAGZXSOTUDUXDU-YMFQVDJJSA-N 468.962 3.460 0 40 JGAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409075705 ZGAMQTMONMSMRX-PZIHNSNCSA-O 474.537 3.037 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)NCCc4c[nH]c5ccccc45)CC3)cccc2c1 503524595 QWOFYKJOSMUDDD-UHFFFAOYSA-N 477.590 3.283 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc2ncccc2c1 1103819 CVNCSRUTWUHQQJ-FQEVSTJZSA-N 468.513 3.164 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccccc1Cl 1827029 YCZIISPFDGZGRG-LYPXWFNGSA-N 474.991 3.140 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC1CC1)n2-c1ccccc1OC 3247773 QKMFWQIPIYXGII-UHFFFAOYSA-N 488.635 3.435 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 3367739 RGFDZOYJQCZUIC-UHFFFAOYSA-N 483.550 3.452 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 3433572 KKVDMHAVUXWKFL-UHFFFAOYSA-N 488.493 3.439 0 40 JGAB CCC(=O)Oc1ccc([C@H]2N(C(=O)CC)CCN2S(=O)(=O)c2ccc(C)cc2)cc1OC 4076563 VVDLESXLMJUGHL-QHCPKHFHSA-N 460.552 3.261 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1 8747841 ARJAOKUUIACETF-PZJWPPBQSA-N 478.574 3.363 0 40 JGAB CC(C)(C)NC(=O)NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 8748822 LIFTZKRZAPDNNF-NRFANRHFSA-N 494.548 3.173 0 40 JGAB Cc1nn(S(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1 8755289 YJZLYYUJRIBFEJ-HNNXBMFYSA-N 451.614 3.036 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(c3ccccc3O)CC2)cc1)S(=O)(=O)c1cccs1 9338871 LHCKHBKCPBOWEY-UHFFFAOYSA-N 487.603 3.006 0 40 JGAB Cc1ccc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 9484403 QUYQZOBSDXVOFH-UHFFFAOYSA-N 480.999 3.276 0 40 JGAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9512946 KHBYUJSSBQCITO-UHFFFAOYSA-N 460.559 3.313 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9588381 IPBLYAUGHWRSJW-NRFANRHFSA-N 465.428 3.136 0 40 JGAB O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9608881 YKWANLUFJTWSPG-UHFFFAOYSA-N 488.009 3.102 0 40 JGAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 9683411 IGNRYTBYTGALEC-SOKVYYICSA-N 493.560 3.180 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1ccccc1Cl 9750019 LYMLKIFYFQBAMQ-KRWDZBQOSA-N 481.977 3.476 0 40 JGAB O=C(NCCc1cn2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 10355993 CGSAESPWLVXTCR-UHFFFAOYSA-N 468.966 3.439 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1 12478614 PUYQHBHXXOMITI-SIKLNZKXSA-N 496.637 3.374 0 40 JGAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12486865 NSKPYTIYAQVODO-CJFMBICVSA-N 491.544 3.088 0 40 JGAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)c1 12547391 DKXYRDNLQYBESW-UHFFFAOYSA-N 492.557 3.498 0 40 JGAB Cc1ccc(C(=O)NCCNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 12794121 KKCQVIFNTHFIMJ-UHFFFAOYSA-N 498.432 3.249 0 40 JGAB Cc1ccc(S(N)(=O)=O)cc1C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12809584 ZBIIATNZEUNPDC-UHFFFAOYSA-N 460.559 3.484 0 40 JGAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028512 BRFYPMXJENIHSA-OFVILXPXSA-N 461.566 3.239 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2 13063183 KVHMGIXZNLCGAQ-UHFFFAOYSA-N 457.951 3.476 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)c1 13072717 SPBTZYPRHYCQOD-UHFFFAOYSA-N 490.578 3.489 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc1 13108668 PUWBENWUCSVPDG-UHFFFAOYSA-N 497.596 3.197 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)NC(=O)N[C@H]1C 13114772 YMWYWXZEYWUGEE-HNNXBMFYSA-N 477.521 3.355 0 40 JGAB Cc1ccc(-c2csc3ncnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)c23)cc1 13117082 FJINNAAAALCEEG-UHFFFAOYSA-N 465.560 3.409 0 40 JGAB COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1 13151164 DCNACZKALGRFGS-UHFFFAOYSA-N 464.497 3.298 0 40 JGAB CC[C@H](C(=O)NC(C)(C)CC)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502766 PJFYALBGIIITDY-LJQANCHMSA-N 465.641 3.139 0 40 JGAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13506506 RVVFGMOHTRPWID-HSZRJFAPSA-N 487.622 3.152 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 14095049 HMCDUXGBEIPBFW-NRFANRHFSA-N 482.071 3.084 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 14102064 YYCHEPDYZDIDPR-UHFFFAOYSA-N 450.626 3.360 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CCN(C3CCCC3)CC2)cc1 19211197 COOVLWFFMSFISQ-JOCHJYFZSA-N 460.648 3.060 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1N1CCCC1=O 20460077 CGVSSILSQAUNKP-UHFFFAOYSA-N 472.304 3.227 0 40 JGAB C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466930 FLOUVECZBDGYCC-SPSRZELXSA-N 482.600 3.490 0 40 JGAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)o2)c1 21365722 DACYGEDRWHZEMY-UHFFFAOYSA-N 499.618 3.496 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccc(F)cc2)CC1 21656990 FRWRHRUWFNVGGB-UHFFFAOYSA-N 481.553 3.460 0 40 JGAB O=C1c2ccccc2C(=O)N1CCCCOC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1 21687234 MEKZWOXXTTUYKG-UHFFFAOYSA-N 455.532 3.393 0 40 JGAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 22232241 DMDYYXVDJHFXMI-UHFFFAOYSA-N 487.965 3.423 0 40 JGAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccccn3)CC2)c1=O 22697342 QCEXKJQCPZORNO-RUZDIDTESA-N 464.566 3.206 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@@H](c1cccs1)N1CCC(C)CC1 22810647 LMEHFQWKCDMTKC-FPOVZHCZSA-N 450.674 3.484 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1 23042619 GOKCZYOIRCREAI-UHFFFAOYSA-N 454.932 3.403 0 40 JGAB O=C(CN1CCN(C(=O)CN2CCSc3ccccc32)CC1)Nc1ccccc1C(F)(F)F 23707280 GATJEAORVRURBA-UHFFFAOYSA-N 478.540 3.400 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(N4CCCCCC4)cc3)C2=O)cc1 24991406 YYNNSMUPSOYXGD-UHFFFAOYSA-N 450.495 3.010 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccccc1F)C1CC1 26393310 PBXJPORMNJJSPN-UHFFFAOYSA-N 452.935 3.305 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1 32777992 OSALYQZQRBIXHY-GOSISDBHSA-N 468.579 3.062 0 40 JGAB CCS(=O)(=O)N1CCC(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)CC1 32908000 YBYOEFDDGADPFS-UHFFFAOYSA-N 452.580 3.142 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccc(Cl)c2)c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2 34720629 GXWYAHQFLUAHHU-LDQWCAIGSA-N 498.988 3.155 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)cc1 35314517 KMLNMQIORAUYKT-UHFFFAOYSA-N 450.973 3.230 0 40 JGAB COC(=O)[C@@H]1[C@H](c2ccc(F)cc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@]1(O)C(C)C 37462303 XXVMXJGTSLITBN-JTAQYXEDSA-N 478.517 3.306 0 40 JGAB O=C(NCc1ccccn1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38655149 ZJFUGQQUIVMAMD-UHFFFAOYSA-N 477.011 3.237 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OC 44901825 OIZKACBMJVRPEM-GOSISDBHSA-N 460.596 3.431 0 40 JGAB O=C(CN1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1)Nc1ccccc1C(F)(F)F 58171289 NHNADEDVNLHCBM-UHFFFAOYSA-N 474.483 3.229 0 40 JGAB O=Cc1ccc(N2CCN([C@@H]3c4ccccc4C[C@H]3NS(=O)(=O)c3ccccc3)CC2)s1 58447228 IIXFPJFYELMPER-ISKFKSNPSA-N 467.616 3.327 0 40 JGAB COC(=O)[C@@H]1CCCCN1Cn1nc2n(Cc3ccccc3OC)c(=O)c3ccccc3n2c1=S 62271403 KQDVINWUUORIAR-FQEVSTJZSA-N 493.589 3.222 0 40 JGAB Cn1cnnc1Sc1ccc(Br)cc1NS(=O)(=O)c1cccc(C(=O)O)c1 62590030 YAWSVSPSMJVWEC-UHFFFAOYSA-N 469.342 3.228 0 40 JGAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccc2c(c1)OCCO2 67255435 FTHZQOKOPMRIRF-UHFFFAOYSA-N 483.937 3.247 0 40 JGAB CCn1cc(C(=O)Nc2cccc(F)c2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338285 YWQSFROOEIYYCP-UHFFFAOYSA-N 485.585 3.422 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689684 APNZRVWVOREJPN-RUZDIDTESA-N 494.592 3.087 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2)cc1 72243087 MATKDZHVJZYQFR-VWLOTQADSA-N 497.592 3.198 0 40 JGAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CCCN(Cc2ccccc2)C1 72274776 XVRWNAKRITXEIE-GGAORHGYSA-N 482.650 3.312 0 40 JGAB O=C(NCc1ccccc1)NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 96268996 NNQPMVBGZNGFTN-OEMFJLHTSA-N 451.523 3.204 0 40 JGAB biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C4CC4)c3C)c(=O)n2[C@H]1c1cccs1 98086670 QHOWMPILDOZDDT-OLROSQPISA-N 453.589 3.223 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 100737354 YGBTZOLEGPOZQC-DOTOQJQBSA-N 476.714 3.400 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222437684 PLJLBMOTKWCWFI-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222603620 VCFCMIMHQZSXBP-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1 223363887 ACKZTRLKOIBQDM-UHFFFAOYSA-N 478.600 3.301 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)COc1ccccc1OC 223675228 NNKVUBPHIWQXLI-LJQANCHMSA-N 490.622 3.395 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224529374 HEDSIWVYKIFUHX-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224600021 KFHJBLNPOUBPIF-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224643203 NUEWAWYXHUDHQB-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(C(=O)N(C)C)cc1 225458801 BTFRCKGBJPPKLA-UHFFFAOYSA-N 473.595 3.143 0 40 JGAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)NCCSc1nc(-c2ccccc2)n[nH]1 225919082 PRQJSEDIELRPSU-UHFFFAOYSA-N 484.379 3.458 0 40 JGAB COc1ccc(N(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012428 HHIFOYOVDLDCTE-UHFFFAOYSA-N 498.557 3.333 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)c2)cs1 226056636 DIMSYKZHODQFCG-UHFFFAOYSA-N 464.544 3.259 0 40 JGAB C[C@@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccccc1 226615242 ODSGXGCRTGDBAH-DHBPLPLSSA-N 469.537 3.465 0 40 JGAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257342846 ZQJCAYPQMXFDRX-XMMPIXPASA-N 483.584 3.254 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 408619728 ISCQHMRPMRETKX-QPGLYAHGSA-N 492.041 3.263 0 40 JGAB COC(=O)c1c(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCC2 408624222 GGCOUGHLIGMGEU-AWEZNQCLSA-N 450.582 3.433 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)CC1 409248915 HWVJZHGZWXRJSC-HNNXBMFYSA-N 456.395 3.317 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 409341179 DFXRRZUHVXDHJN-HXUWFJFHSA-N 481.578 3.460 0 40 JGAB COC(=O)COc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1Br 409393321 QEPPCNGZTMSCAL-NVMNQCDNSA-N 473.348 3.388 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Br)cc54)[C@H]3C2=O)cc1 504693573 HXFHKRCYRGMGFS-LVBDUCALSA-N 466.335 3.189 0 40 JGAB biogenic CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[C@@H]1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O 584578416 FAYBZSOZQDRROT-LUGPXAIHSA-N 497.588 3.231 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@](O)(COc2ccccc2)C1 585280324 MPBVQKDRWQYSRU-MUUNZHRXSA-N 481.637 3.026 0 40 JGAB Cc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4cc(C)cc(C)c4C)C3)CC2)c1 585282637 LXPGBOAZQQKHFE-NDEPHWFRSA-N 468.638 3.394 0 40 JGAB O=C(Nc1cccc(Cn2cccnc2=O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 615956749 LYDRHPNDMYTNJD-UHFFFAOYSA-N 466.563 3.109 0 40 JGAB COC(C)(C)C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559667 YLCQWVPBRVNRJQ-NRFANRHFSA-N 475.630 3.202 0 40 JGAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCCN3CCOCC3)ccc21 643583784 LMVJSKPUPVZNDH-UHFFFAOYSA-N 458.647 3.181 0 40 JGAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccncc1 832096 WZLRUTSEKSUBCO-UHFFFAOYSA-N 460.353 3.356 0 40 JGAB COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 1401422 SKPDSAFDSYAVTM-HXFQDRMMSA-N 454.526 3.287 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2641526 NGDQDIWPHSFMNZ-UHFFFAOYSA-N 489.413 3.433 0 40 JGAB COc1cc2c(c(-c3c(O)c(OC)c(C)c4c3CCN(C(C)=O)[C@H]4C)c1O)CCN(C(C)=O)C2 3847298 JXLUJRDFJZUXIE-AWEZNQCLSA-N 468.550 3.461 0 40 JGAB biogenic CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 8587427 KDJNDKZHLJGQFS-GOSISDBHSA-N 457.596 3.395 0 40 JGAB Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 8635466 VOZUTZKBTXPOCD-QTJGBDASSA-N 459.594 3.460 0 40 JGAB biogenic,in-vitro CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 8776170 NPZASHSWWNKFSW-MUUNZHRXSA-N 485.540 3.106 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1=O 8861026 HOMIJQWFRGACAG-VWLOTQADSA-N 492.557 3.076 0 40 JGAB Cc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)NCc1ccccc1 8940115 KCUHXBGVZIMJOK-NRFANRHFSA-N 466.559 3.386 0 40 JGAB O=C(COc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3cccc4ccccc34)cnc21 9016572 LAVDBSMAKXUYND-UHFFFAOYSA-N 471.492 3.129 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc12 9096921 JDQUKVGAQZKUGW-UHFFFAOYSA-N 498.586 3.441 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9118138 JTILTGAGOCZLGF-SFHVURJKSA-N 487.965 3.126 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1F)Nc1ccc(N2CCOCC2)cc1 9338559 IOLNEYHLNVVNQP-UHFFFAOYSA-N 483.565 3.492 0 40 JGAB CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382896 MVWYDONWIYXVGF-UHFFFAOYSA-N 456.549 3.356 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 9493921 NCGWWCRWSAGNAU-IBGZPJMESA-N 479.558 3.483 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)sc(C)c1C 9507222 IPTSJXCBDCNVDQ-UHFFFAOYSA-N 481.625 3.429 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9545960 YJVZRKIZIPZISC-HXUWFJFHSA-N 488.610 3.260 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(-n2cncn2)cc1 9575508 ZMXVHPLFRPRMIJ-SFHVURJKSA-N 461.547 3.237 0 40 JGAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1C(=O)NC1CC1 9592411 INZBZZJZYGDSJR-UHFFFAOYSA-N 481.574 3.089 0 40 JGAB Cc1c(NS(=O)(=O)c2c(F)cc(F)cc2Br)c(=O)n(-c2ccccc2)n1C 9665556 XJYCLIBSACWXIB-UHFFFAOYSA-N 458.284 3.326 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)CC2=O)cc1 9667479 JTFJPNUOPVGRBI-JOCHJYFZSA-N 492.595 3.074 0 40 JGAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NC1CCCCC1 10021459 SXHHQKJRADDETB-HNNXBMFYSA-N 479.578 3.454 0 40 JGAB NC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186908 XXMGWXKBXKFAGQ-UHFFFAOYSA-N 467.956 3.286 0 40 JGAB CCCCn1c(S[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O 11514243 VJBMMBPNQYISRF-HZPDHXFCSA-N 485.697 3.391 0 40 JGAB CN(C)c1nc2cc(C(=O)OCC(=O)NC(=O)NCCc3cccs3)sc2n1-c1ccccc1 12520520 JNJJYHZARGKBKM-UHFFFAOYSA-N 497.602 3.440 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1 12520848 VSHGEFWYDIWSHU-UHFFFAOYSA-N 496.383 3.164 0 40 JGAB O=C(NCCc1cn2c(n1)CCCC2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12544508 HZEUODDMCZJJDF-UHFFFAOYSA-N 456.900 3.361 0 40 JGAB C[C@@H]1CCc2c(sc3nc(SCC(=O)NC[C@H]4COc5ccccc5O4)nc(N)c23)C1 12557609 UJXROVVYHZYYNC-OLZOCXBDSA-N 456.593 3.447 0 40 JGAB CSc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 13040200 YJSRVFVPEZRMHF-UHFFFAOYSA-N 473.542 3.372 0 40 JGAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)cc1 13501554 NEBOWUFYYLYNAX-UHFFFAOYSA-N 474.517 3.187 0 40 JGAB COc1ccc(CNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)cc1 13593111 KCJLDURNXVHXJD-IBGZPJMESA-N 453.568 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)cc1 13595865 AJKJYIXBUMEQHG-CQSZACIVSA-N 453.358 3.497 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 15306924 JUTBZZQIQFRMLC-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB Cc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(F)c1 15569147 RLKWTXHNIOGQEH-UHFFFAOYSA-N 461.559 3.003 0 40 JGAB Cc1ccc(CNC(=O)CN(C(=O)[C@]2(C)CC(=O)N=C3C=CC=CN32)c2ccccc2F)cc1 15936020 DAEXTGAZEXBMQL-SANMLTNESA-N 460.509 3.257 0 40 JGAB Cc1c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 15956538 YDCGFDZYFBYGDW-OAQYLSRUSA-N 484.549 3.338 0 40 JGAB biogenic O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)NCc1ccccc1 17179188 KGCHLXJNRQGLEQ-UHFFFAOYSA-N 478.496 3.441 0 40 JGAB O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 17584882 SPFKSVQJKOWICO-UHFFFAOYSA-N 456.955 3.498 0 40 JGAB CCN(c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O 19937812 DHOAXBWAFLMRRZ-UHFFFAOYSA-N 485.528 3.219 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19973264 WCWZALBWMVKLOX-QHCPKHFHSA-N 473.581 3.190 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005569 UXROIQSSHHDYFT-OAQYLSRUSA-N 498.557 3.019 0 40 JGAB Cc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1C 22909286 FLUKIBSPLQHWRJ-UHFFFAOYSA-N 470.639 3.192 0 40 JGAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 22980648 NFTTYOIUTQGQMH-HZPDHXFCSA-N 499.637 3.263 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1F)c1ccc(Cl)cc1Cl 23511038 KULUZWLGJGVLSP-UHFFFAOYSA-N 490.384 3.385 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 23596722 IXXFAPWMETUEIO-QHCPKHFHSA-N 497.642 3.303 0 40 JGAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc4ccccc4c3)CC2)c(OC)c1OC 24629249 RWJIPOJCHXWJIR-UHFFFAOYSA-N 491.588 3.330 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCCC1 26116389 HSTIKSUENPJDMF-UHFFFAOYSA-N 497.664 3.231 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)ccc2C)c1 27079029 ZCPVQVNMLYEJIW-UHFFFAOYSA-N 492.557 3.136 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(Cc2ccco2)C2=CCCCC2)C1=O 32736551 YRVXTJMPWCRSER-DEOSSOPVSA-N 451.479 3.262 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SCCC(=O)Nc3ccc(C(C)=O)cc3)nc(C(C)C)nc21 32870896 GYKWYYYETVMPLQ-UHFFFAOYSA-N 483.594 3.347 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccc2c(c1)OCO2 32889235 PYRLYSLQLQDXMB-DYVFJYSZSA-N 471.000 3.346 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)ccc1F 32999900 NYHGXGZLTGXGMZ-UHFFFAOYSA-N 491.994 3.012 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NC2CCCCCC2)CC1 33310054 JYQLJYBXFMVJPZ-UHFFFAOYSA-N 494.061 3.345 0 40 JGAB CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 33751092 FHKGUKNZWBBOST-KPENOIPVSA-N 476.869 3.143 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)N1CCCCC1)c1ccccc1 36390177 IPGXBGWRBOOEQM-GMAHTHKFSA-N 458.628 3.045 0 40 JGAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12 39556596 SHLMYRRGIXVDBE-HMAPJEAMSA-N 479.558 3.302 0 40 JGAB O=C(Nc1ccccn1)[C@@H]1CCCN(Cn2nc(N3CCOCC3)n(Cc3ccccc3)c2=S)C1 40149173 MSXVURHSQQUBTM-OAQYLSRUSA-N 493.637 3.002 0 40 JGAB Cc1ccc([C@@H](NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2)cc1 44847178 OVAXVVKOWQBGRK-DEOSSOPVSA-N 452.532 3.396 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2ccc(F)cc2)CC1 45772700 FPIZDRCKTUXHJS-QGZVFWFLSA-N 465.978 3.229 0 40 JGAB C[C@H](NCC(=O)NCCC(c1ccccc1)c1ccccc1)c1cccc(S(N)(=O)=O)c1 49597282 WMXWPGCFTYGMDZ-IBGZPJMESA-N 451.592 3.323 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1OC 56946286 BFEIUUCIEORVLU-OAQYLSRUSA-N 471.579 3.139 0 40 JGAB COc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C5CC5)no4)cn3)c2C)cc1OC 71768669 LNZXNQPESITXPI-UHFFFAOYSA-N 460.494 3.450 0 40 JGAB CC(C)(C)OC(=O)[C@H]1NCCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1 95829932 XTRURUUHNQASGZ-SFTDATJTSA-N 454.523 3.051 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113938008 AFIQVNVDROCFAC-MRXNPFEDSA-N 450.557 3.213 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC 205779864 YPRKQHNYRCYXDU-OVCLIPMQSA-N 471.915 3.278 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222569681 LOAUKOMWEOONDY-NRFANRHFSA-N 480.030 3.438 0 40 JGAB COC(=O)c1cn(C(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c2ccccc12 222583236 PBOCKICAFUKZDF-UHFFFAOYSA-N 450.900 3.196 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 222639856 XLDNJPBOUHLZLT-UHFFFAOYSA-N 485.562 3.403 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)cc2)CC1 222662863 UKFMHEZAAZNJFM-KRWDZBQOSA-N 474.579 3.376 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 222804389 RRLHPIMZBNFFSB-JXMROGBWSA-N 497.661 3.270 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@@H]1C 222813405 AQJDRHIPFWGHMO-AWEZNQCLSA-N 467.385 3.364 0 40 JGAB COc1cc(N(CC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)c(OC)cc1Cl 223800085 MBZOATYLKCYJMZ-UHFFFAOYSA-N 485.002 3.442 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224107602 XPWQVNHQYIHZPA-HXUWFJFHSA-N 466.003 3.050 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN(C)c1ccccc1 224202017 SSXNEJVQAHTEPO-UHFFFAOYSA-N 473.639 3.445 0 40 JGAB C[C@H](C(=O)Nc1ccc(OC2CCN(C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224286249 GBPPUAXZGJOJFX-OAHLLOKOSA-N 467.538 3.231 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224567987 OFIAOVAZBZKEDD-QFIPXVFZSA-N 480.030 3.033 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ccc21 225105688 KGCOSULRVNWHQM-UHFFFAOYSA-N 477.583 3.403 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(Br)ccc32)cc1 226044188 VJCVFLFNALTDQH-UHFFFAOYSA-N 453.358 3.058 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245229596 BPXMWJCHWMBBHC-KLCOADPKSA-N 498.967 3.235 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H](Oc2ccccc2F)[C@@H]1O 257280104 OJLPLYXOATXEAN-WOLFRULKSA-N 490.547 3.353 0 40 JGAB O=C(CC1CCOCC1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257328783 XHCKFDFADXZJLF-KAHCWPQKSA-N 468.569 3.066 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)c1 408584988 XLJCLASRIITJNU-ICSRJNTNSA-N 460.596 3.242 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)c(Br)cc1OCC(=O)O 409229960 AGRMBDRUVLRBOI-OVCLIPMQSA-N 474.329 3.384 0 40 JGAB Cc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4cc(C)cc(C)c4C)C3)CC2)c1 585282635 LXPGBOAZQQKHFE-MUUNZHRXSA-N 468.638 3.394 0 40 JGAB CCc1c(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)[nH]c2ccc(C)cc12 643563885 FLINAOSPVZMIPR-UHFFFAOYSA-N 492.624 3.370 0 40 JGAB COc1cccc(C=C2CCN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)OCc3ccccc3)CC2)c1 1137276189 BHLDMZJVVAYJDA-VWNXMTODSA-N 450.535 3.473 0 40 JGAB COc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3cccc(Cl)c3)CCCCC2)cc1 720351 BWZORBPVIKIFNR-UHFFFAOYSA-N 483.960 3.292 0 40 JGAB CCOc1ccccc1N1C(=O)NC(=O)/C(=C(/C)NCc2ccccc2Br)C1=O 1407398 JKVXPZSFNVJPCU-QGOAFFKASA-N 458.312 3.494 0 40 JGAB COc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1OC 2264292 VFGJKCUTPUXLCK-FQEVSTJZSA-N 485.846 3.140 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 3427406 GJKGYALUYKTMAP-IBGZPJMESA-N 483.512 3.334 0 40 JGAB CN(C(=O)c1ccccc1C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 3569147 XONYANBSMVFPCL-UHFFFAOYSA-N 489.484 3.240 0 40 JGAB CCn1c(SCC(=O)c2cc(F)ccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6148041 IPNPHADQGTULNP-UHFFFAOYSA-N 481.546 3.330 0 40 JGAB CC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6631831 FWNLHGKLGUWOEQ-AWEZNQCLSA-N 469.970 3.204 0 40 JGAB CC1=C(C(=O)OC(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1 8444248 GWSQRPHSGXPEOZ-NRFANRHFSA-N 479.327 3.017 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 9126649 NMEOVTYOKRPKQU-UHFFFAOYSA-N 480.999 3.276 0 40 JGAB NC(=O)c1ccc(NC(=O)COC(=O)c2cc(Br)c(Br)s2)cc1 9170749 AAHAFTMSBVTIGP-UHFFFAOYSA-N 462.119 3.168 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)c1C 9191198 YSJJSDXSPJQZDS-LJQANCHMSA-N 455.580 3.470 0 40 JGAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)ccc21 9244939 GOGUBNLBHUCHGL-XMMPIXPASA-N 494.544 3.427 0 40 JGAB Cc1ccc(-n2nnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9245813 BAAAQWVDTNAUDR-UHFFFAOYSA-N 457.581 3.120 0 40 JGAB C[C@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 9292573 PECDYXSRPVFRNE-HNNXBMFYSA-N 480.366 3.495 0 40 JGAB Cc1cccc(-n2c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)c1 9442659 GYURLSNMJAPWJW-UHFFFAOYSA-N 480.615 3.432 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 9493902 YLAPVJYGWDKBGD-UHFFFAOYSA-N 465.597 3.319 0 40 JGAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N(C)CC(=O)NC4CC4)n(-c4ccccc4)c(=O)c23)C1 9588763 YAWNNVNUCOCSAM-OAHLLOKOSA-N 496.658 3.401 0 40 JGAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(C)nn2C)cc1 9726928 UKWPPBHQPCPWSO-UHFFFAOYSA-N 450.495 3.104 0 40 JGAB O=C(COC(=O)COc1ccccc1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 9883136 ZLSGLCZTWPIYSQ-UHFFFAOYSA-N 462.458 3.395 0 40 JGAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCN(S(=O)(=O)c2cccs2)CC1 10186863 PFZOESXPKFWAEO-UHFFFAOYSA-N 465.578 3.168 0 40 JGAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 10542486 DHZQNUFAZWUVLI-UHFFFAOYSA-N 450.507 3.354 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497532 KVZJZJYOCXJZBP-CMCWBKRRSA-N 450.491 3.406 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2c[nH]nc2-c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1 12507144 ZWIAVAFUWIMHNJ-QFIPXVFZSA-N 476.489 3.113 0 40 JGAB CCN(CC)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1 12545358 RAIYKJSVVORNPQ-JOCHJYFZSA-N 461.584 3.246 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)C(=O)Nc1ccccc1F)c1ccc2c(c1)OCO2 12641899 WZYOEIPZOLGBBG-HSZRJFAPSA-N 493.491 3.030 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2Cl)c(=O)[nH]c1=O 12762760 GTWMMZVYPWGFNI-UHFFFAOYSA-N 456.930 3.185 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 12780090 AFPCKFLWYRNQHU-HSZRJFAPSA-N 458.580 3.468 0 40 JGAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 12824107 QENJWANXFUPTCY-HSZRJFAPSA-N 451.504 3.484 0 40 JGAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1 13029684 CEZBZAWGYVVPGD-BKMJKUGQSA-N 491.592 3.248 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N 13097065 WMKLVGCFAPRVJM-UHFFFAOYSA-N 497.577 3.167 0 40 JGAB Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2N)c(C)c1 13112188 GMXXMLNMWZFNFN-UHFFFAOYSA-N 466.567 3.044 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)cc1 13134036 RSDQXPXXHULYMK-UHFFFAOYSA-N 452.907 3.457 0 40 JGAB COc1cccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)c1 13612885 LCURJFIVGOSBCI-UHFFFAOYSA-N 459.612 3.273 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)c1 14245080 JLIQIIXGKRALDW-IVCQMTBJSA-N 478.574 3.478 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc2)C[C@@H](C)O1 14628816 YQRZVFVYRBFLLH-YVHKJVDXSA-N 480.030 3.171 0 40 JGAB Cc1cccn2cc(COc3ccc(C(=O)N4CCN(CC(=O)NCc5ccccc5)CC4)cc3)nc12 14847200 NWINDCAKRVCHBO-UHFFFAOYSA-N 497.599 3.296 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(C(C)C)cc5)CC4)ncnc32)cc1 15884054 JPGOUUJQFYJLPG-UHFFFAOYSA-N 487.564 3.070 0 40 JGAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)cc1 21442718 VHEYSEKJADVVTE-UHFFFAOYSA-N 494.577 3.081 0 40 JGAB Cc1csc2nc(COC(=O)c3ccccc3NC(=O)c3ccc4c(c3)OCO4)cc(=O)n12 21633179 VHNMCDHDJSZDHQ-UHFFFAOYSA-N 463.471 3.402 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22915804 KISYGJDAQDCQGM-UHFFFAOYSA-N 460.928 3.318 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCSc2nnc(-c3ccco3)n2C)c1 22987824 UFGNGMPZZUUGPI-UHFFFAOYSA-N 469.976 3.100 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 23846294 KFTZGZKDRJIWCJ-RDGATRHJSA-N 451.523 3.128 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1OC 23957207 RDYQJUXOUDICRJ-UHFFFAOYSA-N 498.583 3.420 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)c(C)n2n1 24831484 QMZPUTJDMKBLBD-UHFFFAOYSA-N 480.575 3.362 0 40 JGAB CCOC(=O)c1ccn(-c2cccc(NC(=O)CNC(=O)c3ccc(OC(C)C)cc3)c2)n1 32928143 ARKVLVYAUNXJHB-UHFFFAOYSA-N 450.495 3.205 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)CCc3ccccc3)C2=O)cc(OC)c1OC 33681106 BYUIPQLGCUPRQB-HMMYKYKNSA-N 470.547 3.498 0 40 JGAB COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(OC)c(Cl)c5)c(=O)n4ccn3n2)cc1 38487560 ONEPCYGGHAIJRY-UHFFFAOYSA-N 478.896 3.120 0 40 JGAB Cc1noc(-c2ccc(C(=O)N3CCC[C@H](NC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2)n1 40148937 ABRVKXGOLCOION-SFTDATJTSA-N 497.596 3.413 0 40 JGAB CCOC(=O)c1cc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)ccc1Cl 44900389 HAYPBFMIODHSOX-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB O=C(CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1)NC[C@@H]1CCCO1 59489660 MQSQFOXKRLBSAP-HNNXBMFYSA-N 463.606 3.484 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985310 ZDQYOPWYLQLOIH-NRFANRHFSA-N 452.488 3.068 0 40 JGAB CCOc1ccc2sc(NC(=O)Cn3c(-c4ccccc4)nc(C)c(CCO)c3=O)nc2c1 67300369 HFJUYTQZIXLPBU-UHFFFAOYSA-N 464.547 3.401 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 72341317 QXXWGMQRSPVRLU-LPHOPBHVSA-N 477.462 3.259 0 40 JGAB C[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 102264900 YKDWXOTXNBFTAD-WSACYYNKSA-N 499.427 3.328 0 40 JGAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 102578207 MJDSHRGHVMEKTK-DZBQEORWSA-N 450.438 3.010 0 40 JGAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(F)ccc3N1[C@H]2C(=O)c1ccccc1Cl 103459152 PHMJDFOIGNOQGN-IVAOSVALSA-N 454.885 3.194 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)c2ccc(F)cc2)cc1 113936983 PZXXPAWQNGEWIK-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc(OC(F)(F)F)c1 139091704 AUNLFTBPRJSQKQ-BXUZGUMPSA-N 465.432 3.112 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781451 RXNPHOAZAWDCAY-SFHVURJKSA-N 480.030 3.045 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C 222994562 HDKWOCQZMNMHCQ-DEOSSOPVSA-N 466.559 3.319 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 223183017 OHIBQIYIDAACII-UHFFFAOYSA-N 459.553 3.120 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223565673 QCKYCAYNRFWJTN-QGZVFWFLSA-N 499.555 3.333 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223820877 OEUFWZRUOZOHRU-DZFGPLHGSA-N 486.012 3.457 0 40 JGAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1 223996432 BTPSNPJPHQSTPK-XMMPIXPASA-N 466.559 3.455 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225081604 YUWDKMABPRLBQA-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225090836 ZWMKQRJRDBQYLU-OAQYLSRUSA-N 481.565 3.064 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 225223757 FBUYYRQAORUNTO-UHFFFAOYSA-N 495.601 3.447 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225660343 BQSDIVWMXABKJT-AUSIDOKSSA-N 491.629 3.477 0 40 JGAB CC(C)CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 227146325 LZMLSLOEAKZURG-TZYZLUFDSA-N 485.669 3.471 0 40 JGAB Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(CCCC(=O)O)C(=O)[C@H]31 238937188 TZMMGIJYLMFQJV-UZBCCLFXSA-N 484.599 3.083 0 40 JGAB Cc1nc([C@@H](C2CCN(C(=O)OC(C)(C)C)CC2)n2cc(C(=O)O)ccc2=O)sc1CO 257277431 NXXMPTXLRZRSKX-GOSISDBHSA-N 463.556 3.040 0 40 JGAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)n1 257285033 PFIDZJDUUXIOFF-VWLOTQADSA-N 451.571 3.022 0 40 JGAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)C4CCNCC4)C3)C[C@H]21 257331439 XSVOJNHPNLYHHH-BXTXKUJDSA-N 456.583 3.389 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1C 408545544 ZRNATJIIPDVXCX-UHFFFAOYSA-N 477.340 3.468 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1C 408623846 QBEOIZMQLCZOBG-CYBMUJFWSA-N 456.948 3.370 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O 408674528 ZYSKEFQHLLCJSP-MUEMSNEXSA-N 456.498 3.265 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1 409163057 LHFXRAIIFFPRLH-OAHLLOKOSA-N 471.558 3.331 0 40 JGAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409365446 ZJUMISVGBVIRLD-UHFFFAOYSA-N 481.578 3.350 0 40 JGAB CC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)c2cncnc2C)Cc2ccccc21 643565144 TZDGDCQNOAGSMH-UHFFFAOYSA-N 458.566 3.081 0 40 JGAB COc1cc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCOCC4)c3N2)cc(OC)c1OC 866741 ZSNYLTMXWMONAR-WMLDXEAASA-N 470.448 3.042 0 40 JGAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1 903697 HUBJFXWXOYLPIA-UHFFFAOYSA-N 450.518 3.270 0 40 JGAB COc1cc2c(cc1OC)[C@@H]1Cc3c(cnn3S(=O)(=O)c3ccc(Cl)cc3)C(=O)N1CC2 1393564 QTSBOROIQNPBKI-SFHVURJKSA-N 473.938 3.086 0 40 JGAB COc1ccc(S(=O)(=O)NC(=O)c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)cc1 1397080 HRFMEHJXPSRWCE-UHFFFAOYSA-N 467.330 3.331 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)cc2)n1 2621811 JYGCUUJZLVGQET-UHFFFAOYSA-N 494.529 3.327 0 40 JGAB CCN(CCCNC(=O)CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)c1cccc(C)c1 2965558 FBSLHEWSZSUXFW-OAQYLSRUSA-N 463.607 3.476 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 3426459 LHRQOTAZCFSCDA-CQSZACIVSA-N 459.549 3.244 0 40 JGAB O=C(N[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1cccs1 3623110 DEGPGKUQIPNDJX-CQSZACIVSA-N 453.320 3.392 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6134307 YYKRUTMJDYECSG-GOSISDBHSA-N 473.530 3.107 0 40 JGAB CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 6600152 PUQNGOQYMIDASX-HSZRJFAPSA-N 498.584 3.198 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 8764368 LLTJTHBVLYXKGA-HXUWFJFHSA-N 473.481 3.445 0 40 JGAB biogenic COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2c1 9033911 LJYTZYVQAJIIFV-NRFANRHFSA-N 465.506 3.335 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3ccc(Br)cc23)cc1 9128101 MYWHGUXQKMBAJV-UHFFFAOYSA-N 493.383 3.440 0 40 JGAB O=C1CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c2ccccc2N1 9166427 GFNJZNRCJBIBGU-UHFFFAOYSA-N 486.575 3.080 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 9259566 UJAWZBKXBNUPGU-RQZCQDPDSA-N 488.880 3.082 0 40 JGAB O=C(c1cccs1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 9637454 LOFRCAYZNGZHFL-UHFFFAOYSA-N 497.642 3.287 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2Cl)c1 9749428 JCFXHXNCVOLXAP-FQEVSTJZSA-N 492.041 3.323 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749692 VPAFBMHLOOJQJT-FQEVSTJZSA-N 461.559 3.131 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccccc1 9882425 XAOARVMBFFMTJX-UHFFFAOYSA-N 486.623 3.346 0 40 JGAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1cc2c3c(c1)CC(=O)N3CCC2 10022247 WYYCPJWDMINVRC-UHFFFAOYSA-N 475.452 3.371 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCC(=O)O 10059756 WYLGXOHIDMWHIT-RQZCQDPDSA-N 476.894 3.487 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cs1 10213671 WZTWYHBGZQBMAV-ROUUACIJSA-N 467.547 3.017 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)CC1 10542010 UDEJRAOWSWWTOC-UHFFFAOYSA-N 476.620 3.324 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3C)CC2)cc1OCC 10707844 DZPMXTDHCZLOPX-UHFFFAOYSA-N 478.636 3.418 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)c(C)n2n1 11008246 USCUMOCDKRDTIY-UHFFFAOYSA-N 470.574 3.086 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(C)cc1Br 12787511 AQTSFQUUMQRXLC-VMPITWQZSA-N 495.395 3.439 0 40 JGAB Cc1cc(=O)c(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccc(Cl)cc1 12978720 RDWYORJQVDGTSR-CYBMUJFWSA-N 455.854 3.107 0 40 JGAB C[C@H](SCCOc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12978974 IVGMJGZXPGTRDG-KRWDZBQOSA-N 469.028 3.374 0 40 JGAB Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13164527 XKBUQGAMMDDLEX-UHFFFAOYSA-N 491.616 3.098 0 40 JGAB Cc1sc2ncn(CC(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)c2c1-c1ccccc1 13164743 KJQDHZMRIWMINL-UHFFFAOYSA-N 478.599 3.480 0 40 JGAB CC(C)[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503209 NXDUWWMKGABVBF-JOCHJYFZSA-N 496.029 3.324 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 13633192 INGRIPBGPWYYHC-UHFFFAOYSA-N 466.003 3.016 0 40 JGAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(COc2ccccc2)o1 14158446 XTYROGLPBYCOSL-UHFFFAOYSA-N 460.483 3.271 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3csc(-c4cccs4)n3)CC2)cc1 16102530 VJWZLBPVDWRUSQ-UHFFFAOYSA-N 476.605 3.010 0 40 JGAB CCCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 16733866 VMFQHUKLIPFKHP-TTYLXTBDSA-N 465.531 3.399 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1cccs1 17052791 CXRPGHHQDBSAMO-UHFFFAOYSA-N 455.561 3.147 0 40 JGAB O=C(COc1ccc(I)cc1)NC1CCN(Cc2ccccc2)CC1 17362859 OGUFGTYQNSXDJN-UHFFFAOYSA-N 450.320 3.451 0 40 JGAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 17837548 ARIIHRMELUOHNR-LIONHTAISA-N 479.492 3.219 0 40 JGAB biogenic CCN1CCN(c2ccc(NC(=O)CSc3nc4ccccc4c(=O)n3[C@@H](C)COC)cc2)CC1 18284844 ZEVCIBOPOAVUIC-IBGZPJMESA-N 495.649 3.477 0 40 JGAB Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1C 19628225 LQCUMPBEWRCVKU-PKOBYXMFSA-N 454.548 3.279 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1OC 20021515 ANKZQQAFEUAGMC-KRWDZBQOSA-N 464.584 3.203 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccccc1 20568937 YMVXSCPSDMBBTG-XYSGSMRZSA-N 456.470 3.010 0 40 JGAB C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=O)CSCC(=O)O)cc1 20572247 QSTUMFNQDWRLQS-ZDUSSCGKSA-N 452.529 3.112 0 40 JGAB CCOCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22254144 ASHIJGUTKAHAHU-UHFFFAOYSA-N 485.002 3.480 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)cc1 22516739 MCZQBQKRRMPNKZ-JOCHJYFZSA-N 499.633 3.084 0 40 JGAB Clc1ccccc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(Cc2ccccc2)CC1 22929058 PJJGVADZDCPPLD-OFNKIYASSA-N 452.990 3.413 0 40 JGAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)Cc1ccc3c(c1)OCCO3)C2=O 23789586 DXPIXXOKGQBZFX-UHFFFAOYSA-N 457.571 3.333 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H](c1ccccc1)N1CCOCC1 25337097 FWLBCPWOFRZMFG-HYBUGGRVSA-N 471.623 3.053 0 40 JGAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)CC1 26111529 SLGGDEKGQSZAHU-UHFFFAOYSA-N 485.650 3.018 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1 27025367 ZTLALWMDKKTPHJ-JKALPCAWSA-N 454.935 3.070 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2=O)cc1 32808577 QQXNBEJDGFJXMA-FQEVSTJZSA-N 467.591 3.112 0 40 JGAB COc1cccc(-c2noc(Cn3nc4ccc(-c5ccc(C)c(C)c5)nn4c3=O)n2)c1OC 33309480 NUCARZCKKPLTJV-UHFFFAOYSA-N 458.478 3.290 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)NCc3ccc(C)cc3)nc(O)c2C1 33331797 LTNOYKMKZDSSLN-UHFFFAOYSA-N 464.591 3.466 0 40 JGAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 34873188 PWIMKPPTMQQPSP-DEOSSOPVSA-N 465.575 3.382 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)sc(C)c1C 35843287 JPXBQLTVTVRGNQ-RKYQMNEVSA-N 493.585 3.200 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(-n4ccnc4)cc3)Oc3ccccc32)cc1 44900886 FZGFKGMNVAXCKE-RUZDIDTESA-N 488.569 3.453 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(C)cc(C)c2)c(=O)c2ccccc21 51316094 YGPPWWAVFRERKA-UHFFFAOYSA-N 457.486 3.195 0 40 JGAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 57058762 OSOANHZMWCYXNG-QGZVFWFLSA-N 450.539 3.421 0 40 JGAB CCCCN(CC)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337247 KEHMADVGUDYODJ-UHFFFAOYSA-N 482.050 3.330 0 40 JGAB Cc1c(C)c2cc(Cl)c(OCC(=O)N3CCN(CCc4ccccn4)CC3)cc2oc1=O 79493843 MOXSXKIKAZMGMH-UHFFFAOYSA-N 455.942 3.224 0 40 JGAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3CCN(CC(=O)NC4CC4)CC3)cc2)c1 96908310 GRRQMVYSVHLVBC-UHFFFAOYSA-N 452.624 3.289 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103512940 JGCJTZYXXRWQMW-LIONHTAISA-N 495.491 3.185 0 40 JGAB CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(Cl)cn4)C3)cc2C[C@@H]1C 105726110 PVOBCGXCMFPKTE-GOEBONIOSA-N 476.986 3.072 0 40 JGAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 107767052 FZVKQXGFDSYXHL-FQEVSTJZSA-N 497.621 3.426 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1cccc2ccccc12 223574674 VKDALMLWCOYPMY-UHFFFAOYSA-N 456.564 3.227 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1 223699030 LWVLJHDVCONFIE-RTWAWAEBSA-N 450.520 3.106 0 40 JGAB Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 223813120 CIPYRUGWPOULLV-LJQANCHMSA-N 497.617 3.006 0 40 JGAB Cc1cc(C)cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224403727 XRQSRGBRJZNRDX-HXUWFJFHSA-N 460.596 3.441 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)Cc3ccccc3)c2)CC1 225855996 ZOCGNRWUXDBTFS-UHFFFAOYSA-N 450.004 3.027 0 40 JGAB O=C1CCC[C@]2(CN(C(=O)c3ccccc3CN3CCOCC3)C[C@H]2c2ccc(F)c(F)c2)N1 257301966 SAUFERYRPOBZDB-HFZDXXHNSA-N 469.532 3.076 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3SC)C2)c1 408562038 XDYRTYFWZAZOBV-HNNXBMFYSA-N 450.582 3.465 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccccc2)cc1OC 408603113 FGTDIUCYHPHNBR-UHFFFAOYSA-N 483.546 3.496 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)cc3)CC2=O)c1 408649237 ZQGRAPLKRVAJJT-ZQMYSKGWSA-N 474.513 3.499 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 408655517 HNDCKGLBBTXSBL-SFHVURJKSA-N 498.532 3.051 0 40 JGAB Cc1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408658374 NZWAUYFSDSAUMA-IKWQNHJSSA-N 496.350 3.903 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408933285 AGSCDZDECWKZLY-WSDUQJHMSA-N 474.991 3.440 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O 409044102 AVOYDBUBZKHZPR-WUXMJOGZSA-N 492.731 3.254 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 409262495 FKCOFHCDEWLZFG-UHFFFAOYSA-N 475.748 3.294 0 40 JGAB C[C@@H](NC(=O)CCN1C(=O)NC2(CCCC2)C1=O)c1cccc(NC(=O)Cc2ccccc2F)c1 514830242 VBSZWEWVFUAGJY-QGZVFWFLSA-N 480.540 3.439 0 40 JGAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)c2ccnn2C)Cc2ccccc21 643581290 JDFOWVIODYQYEU-UHFFFAOYSA-N 460.582 3.106 0 40 JGAB Cc1ccccc1CN1CCCCCc2cc(C(=O)N(C)C)ccc2OC[C@@H](O)[C@@H](O)CC1 1615123207 RXZZCDAWHWXFFM-LOSJGSFVSA-N 454.611 3.416 0 40 JGAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(Cc2ccccc2)CC1 2087110176 MHXXGWHDTNEBLM-UHFFFAOYSA-N 459.525 3.037 0 40 JGAB CN(C[C@H]1COC2(CN(C(=O)Nc3cccc(Cl)c3)C2)CS1(=O)=O)C1CCCCC1 2332243117 KIXLTEBYUSYNTA-IBGZPJMESA-N 456.008 3.004 0 40 JGAB Cc1cc(C)c2cc(CN(CCO)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2c1 914613 WFSXWRCXDUNWOS-UHFFFAOYSA-N 465.369 3.091 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(O)cc1 997431 KGFVTANVASRBIO-SQWSFHKJSA-N 486.496 3.105 0 40 JGAB O=S(=O)(NC1CC1)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 1335158 OBMHYDQGHWRQPR-UHFFFAOYSA-N 477.633 3.305 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 1339309 NSJZEHKWFGCQSF-RUZDIDTESA-N 499.483 3.437 0 40 JGAB Cc1cccc(N2CCN(C(=O)Cn3nnc(-c4ccc(NC(=O)C5CCC5)cc4)n3)CC2)c1C 1339640 GSTUYKBPOBQUSG-UHFFFAOYSA-N 473.581 3.044 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1 3209611 KFFIIGFPODLPGL-CQSZACIVSA-N 461.609 3.399 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1c(F)cccc1F 3360806 GGEJKBFKVVPIJR-UHFFFAOYSA-N 460.458 3.239 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1 3394570 REMOGVCLDYUSNQ-UHFFFAOYSA-N 497.525 3.273 0 40 JGAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3412062 BLNKROPPMYXBGN-UHFFFAOYSA-N 474.311 3.051 0 40 JGAB CCNC(=O)NC(=O)CSC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1cccc(OC)c1 3502579 OAEZYDLLSPVDID-XDHOZWIPSA-N 468.535 3.026 0 40 JGAB CC(C)CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 6134744 JVWBHQHLSNNVRY-UHFFFAOYSA-N 453.402 3.455 0 40 JGAB CCc1ccc(N2C[C@@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 8748959 SIPUUPAKGLLYJB-INIZCTEOSA-N 458.356 3.428 0 40 JGAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C(N)=O)c2ccccc2)c1 8770874 DURUISASDALILU-FQEVSTJZSA-N 475.929 3.261 0 40 JGAB COC[C@@H](C)n1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc2ccccc2c1=O 8852997 RIZUNNJDIZLGRQ-MRXNPFEDSA-N 466.563 3.462 0 40 JGAB O=C(NCCc1cccs1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 8900550 YMYBRVJIIFIODR-UHFFFAOYSA-N 473.595 3.371 0 40 JGAB CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 8916955 LFJWSGCNKPRHNB-UHFFFAOYSA-N 455.924 3.470 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)c1 8917511 QJABUTLBKOHUFX-GOSISDBHSA-N 466.563 3.214 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(OC)c(OC)c2)c2cccnc2)cc1 9006517 HSDVWGCOAFTDEH-QFIPXVFZSA-N 456.520 3.052 0 40 JGAB CC(C)(C)c1cc(NC(=O)CSC2=NN/C(=C3\C=c4ccccc4=N3)N2c2ccccc2)on1 9124812 FIYSTIGXJRAJGT-NMWGTECJSA-N 472.574 3.308 0 40 JGAB COc1ccc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)c(OC)c1 9191025 ZDYOKJLWAQJZAS-IBGZPJMESA-N 465.550 3.242 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c2ccccc2)cc1 9376958 MAZUHBZLUYZNMQ-UHFFFAOYSA-N 483.615 3.236 0 40 JGAB COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1S(=O)(=O)N1CCCCC1 9492968 CGVMFRNMQGWPOG-FQEVSTJZSA-N 485.606 3.165 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1 9544324 JBFIDAGZEGJQAL-UHFFFAOYSA-N 488.031 3.182 0 40 JGAB CCOc1ccc(-c2nc(COC(=O)c3cccc(S(=O)(=O)NC)c3)cs2)cc1OC 9632851 HLJCOHHSBFKMNI-UHFFFAOYSA-N 462.549 3.483 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1CN1CCCC1 9641874 XSCANNIQKIBWRE-UHFFFAOYSA-N 455.624 3.316 0 40 JGAB C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)c1ccc(NS(C)(=O)=O)cc1 9672323 HWKPZLSIPKZRFQ-GFCCVEGCSA-N 494.978 3.471 0 40 JGAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)cc1S(=O)(=O)NC1CCCC1 9868479 FLGBEOWNWXBPNW-UHFFFAOYSA-N 487.622 3.025 0 40 JGAB COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)ccc1OCC#N 10130184 BAVYYDHUWNOKKF-XNTDXEJSSA-N 486.347 3.500 0 40 JGAB O=C(O[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 10215201 AXNMNGJSEIZMBV-QFIPXVFZSA-N 468.531 3.279 0 40 JGAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 10218116 CPJDBIUTGFXLAX-JOCHJYFZSA-N 488.606 3.482 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@H](C)OC(=O)Cc4n[nH]c(=O)c5ccccc45)[nH]c(=O)c23)C1 10914246 LNNVNVOCFIJKBR-RYUDHWBXSA-N 450.520 3.193 0 40 JGAB CC(C)NC(=O)c1cccc2c1CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 11076796 SHELSAAEOCTMSY-UHFFFAOYSA-N 487.597 3.344 0 40 JGAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 11214943 TXHXSEYTQWVGCU-KRWDZBQOSA-N 477.926 3.204 0 40 JGAB CCC[C@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)NCC(=O)O 11867542 WJTSOUYLZPBWJZ-FQEVSTJZSA-N 498.576 3.158 0 40 JGAB biogenic Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1 12476978 YMNUSDCNFNZMDH-SFHVURJKSA-N 485.635 3.493 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1 12490546 TWYQKVNKNBXCFA-NRFANRHFSA-N 452.486 3.233 0 40 JGAB Cn1c(=O)n(CC(=O)C(C)(C)C)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1 12541134 VPEHWFLUNQWHRD-UHFFFAOYSA-N 473.533 3.456 0 40 JGAB NC(=O)[C@H]1CCCN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)C1 12680241 LUPJHNORYSRTJC-KRWDZBQOSA-N 486.494 3.120 0 40 JGAB COc1cc2c(cc1OC)CN(CC(=O)N1CCN(Cc3ccc(Cl)s3)CC1)CC2 12779479 FOHCVBWQMLQMSV-UHFFFAOYSA-N 450.004 3.121 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(C)c4s3)CC2)c1C 12871232 GGNRYTXUSASELX-UHFFFAOYSA-N 460.625 3.324 0 40 JGAB O=S(=O)(c1ccc2oc(SCc3nc(-c4ccsc4)no3)nc2c1)N1CCOCC1 12975786 ZMLVUCBJAYWZGT-UHFFFAOYSA-N 464.550 3.253 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13042442 BKLGUCDRYGHUFE-UHFFFAOYSA-N 479.624 3.190 0 40 JGAB COc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 13504410 PPXQXMZBGFBJCO-REWPJTCUSA-N 468.989 3.426 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)cc1 13787203 VARCXTUXNZQUNA-OEKIROHGSA-N 488.631 3.450 0 40 JGAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)n1 15279424 QMDHBEAOSKIFGB-UHFFFAOYSA-N 496.014 3.423 0 40 JGAB C[C@@H]1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 15934651 AUBLOGHEGFHOGV-CQSZACIVSA-N 477.410 3.338 0 40 JGAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 16178787 BBBGDNNLYHIMNK-SFHVURJKSA-N 485.009 3.165 0 40 JGAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 17847937 ZGQPLGCXHIJQNZ-UHFFFAOYSA-N 494.495 3.046 0 40 JGAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN5CCC[C@@H]5C4)c3N2)cc1OC 19840877 LRWRAZXGNVOFJN-WRWLIDTKSA-N 479.503 3.481 0 40 JGAB CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCOC)S(=O)(=O)c2ccccc2)cc1 19856633 APAMYJIWNGBHKR-UHFFFAOYSA-N 495.601 3.459 0 40 JGAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)Nc3ccc4c(c3)OCCO4)cc(=O)n21 21800878 GNUWRGVMISBZGZ-UHFFFAOYSA-N 476.493 3.466 0 40 JGAB COc1cc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)ccc1OC(F)F 21933723 PXVITRANWRVOAF-OAHLLOKOSA-N 474.551 3.118 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(OC)cc1OC 22248758 AUQVHTHQNQLVHQ-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB O=C(CCS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22998603 OFIPNTONGJEZDZ-UHFFFAOYSA-N 495.573 3.104 0 40 JGAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 24602379 BPEQTUSHLZTPHI-FQEVSTJZSA-N 467.879 3.301 0 40 JGAB CC(C)[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc2c(c1)OCCCO2 25002020 MJKXIFABWVHBCE-MZNJEOGPSA-N 452.507 3.443 0 40 JGAB O=C(CCn1ncc(=O)c2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 25065504 FRGPPGLCKGQUOZ-UHFFFAOYSA-N 466.494 3.365 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 32882668 FEZIXKNFRZNRHF-MRXNPFEDSA-N 468.579 3.199 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CSc3nnc(COc4ccc(C)cc4C)n3N)cc2)CC1 32901636 STGYBWCFUAJDFR-UHFFFAOYSA-N 495.653 3.060 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@@H]2C1 35848317 GPJBTONXLQMJLQ-UCFCWBNQSA-N 477.026 3.383 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 35907729 JVAGYIIXPNPQPD-ORNCYZNGSA-N 451.906 3.491 0 40 JGAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ccc(C)cc3C)CC1)cn2CC(=O)O 36358961 GUOFIJMMHYXWRC-DEOSSOPVSA-N 451.523 3.299 0 40 JGAB Cn1c(SCC(=O)NC2CCN(Cc3ccccc3)CC2)nnc1[C@H]1COc2ccccc2O1 39983376 LFXMNLLBHZIRFE-JOCHJYFZSA-N 479.606 3.201 0 40 JGAB CCOc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 41085780 UELZRVNTIAZMRX-UHFFFAOYSA-N 475.574 3.175 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCC4)cc3)CC2)cc1 44872695 BLJKCWXWCVLXCR-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@@H](C)O)N[C@]12C(=O)Nc1ccc(Cl)cc12 57142620 ZXKMVIOQPIHHBP-BASGCRPESA-N 450.322 3.147 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)CC1 67237641 CCBFJOLMNSGJKT-UHFFFAOYSA-N 469.611 3.139 0 40 JGAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4C)CC3)=C2C(=O)OC)ccc1O 67285708 UOZBGRJKNVYTPJ-VWLOTQADSA-N 494.592 3.011 0 40 JGAB COc1cccc([C@@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)c1 67316616 UINVGAHVQKMHDH-OAHLLOKOSA-N 455.942 3.293 0 40 JGAB Cc1nc(CN2[C@]3(CCN(C(=O)c4cccc(N(C)C)c4)C3)c3ccccc3S2(=O)=O)cs1 96143218 LEFYUKUZLWEQFX-DEOSSOPVSA-N 482.631 3.463 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 222424084 PIPSSZUNYGGBCX-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223071826 FMBIRKQLSZKSOW-UHFFFAOYSA-N 453.511 3.288 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223858421 JWFLDUCJFJJVDH-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 223877553 OLYFWOQNALOGGM-KRWDZBQOSA-N 453.514 3.145 0 40 JGAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224495505 YOBUDMQUTHVUQV-XMMPIXPASA-N 466.559 3.455 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224825734 QWIUFOBQSVYECD-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 260716915 FBUGSQRJZUIKEK-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261006577 SSKKUMNZVYREKP-PMACEKPBSA-N 489.638 3.102 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1 408536382 ZFIGGGMBZJCGIS-UHFFFAOYSA-N 473.986 3.492 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(C/C=C/c2ccccc2)CC1 408590073 GWQMPLXCLQCFRM-OIHWHRODSA-N 471.598 3.084 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c(OC)c1 408646382 IUCDSGSQUPUBQS-KRWDZBQOSA-N 493.468 3.295 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 408666634 RJHMRBVXNZEPFA-QXUYJFJKSA-N 478.932 3.240 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(C)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408832757 IULPJJSVQKTKAI-YJADQXIJSA-N 462.571 3.424 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 409128057 KNYYSKQVMQAYAR-UHFFFAOYSA-N 486.999 3.480 0 40 JGAB Cc1cccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1C 1549166233 BSDAVCRNTRYXPC-DEOSSOPVSA-N 475.589 3.005 0 40 JGAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCc1ccc(F)cc1 2633788 LZJRKAFOERRNKF-UHFFFAOYSA-N 451.885 3.320 0 40 JGAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 2661737 IACJPEKDDUMOQJ-UHFFFAOYSA-N 473.558 3.081 0 40 JGAB NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1 3051863 PTDZZZZROHDJSK-UHFFFAOYSA-N 456.955 3.098 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc(C)cc3F)nc(CC(C)C)nc21 3407716 CNBNRLRBRCFAKP-UHFFFAOYSA-N 473.574 3.277 0 40 JGAB O=C(CSc1nnc(-c2ccccc2Br)o1)NCC(=O)Nc1ccc(F)cc1 3412574 TWLFHVXFSXMTOP-UHFFFAOYSA-N 465.304 3.485 0 40 JGAB COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1NC(=O)CN1CCCCC1 4400664 LWPVDAOEKGGNBU-UHFFFAOYSA-N 487.553 3.406 0 40 JGAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Br)cc2)n2nc(CCCO)nc2N1 6144544 HMKFDXYBADCZFH-LJQANCHMSA-N 469.343 3.288 0 40 JGAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8719669 HHXCNQPTWOUZPK-LBPRGKRZSA-N 461.975 3.227 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 8747053 MUWLYOKVYJRGKZ-UHFFFAOYSA-N 486.981 3.302 0 40 JGAB CCOc1cc(/C=N/NC(=O)c2ccc(F)cc2)cc(I)c1OCC(=O)O 8812443 PVMVSTZDQCEUNT-ZVBGSRNCSA-N 486.237 3.056 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 8824902 DDCUVTONYZPUDU-UHFFFAOYSA-N 481.549 3.336 0 40 JGAB CC[C@H](C)COC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 8836573 KILAJEDLNJDWFH-ZDUSSCGKSA-N 453.524 3.006 0 40 JGAB CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 8877276 GTBYYVAKXYVRHX-HJNYFJLDSA-N 480.565 3.016 0 40 JGAB biogenic CN(CC(=O)NCc1ccco1)C(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 9222763 AABAMDZWSXOPHF-UHFFFAOYSA-N 470.938 3.146 0 40 JGAB CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1 9404308 TWMUZQSYWONIFO-UHFFFAOYSA-N 457.533 3.324 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)cc1 9441234 DRQUIUBJELQDTO-DTQAZKPQSA-N 467.547 3.460 0 40 JGAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3ccccc3c2)ccc1OCC(=O)N1CCOCC1 9493388 UARSKXMDCAEJPE-GOSISDBHSA-N 492.528 3.270 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)NC(=O)N[C@H]1c1ccccc1 9496636 KUHVFIUZWNTSKP-RBZFPXEDSA-N 481.530 3.147 0 40 JGAB O=C(Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O)N1CCC(Cc2ccccc2)CC1 9517779 LQIKWGWSFIYCEI-UHFFFAOYSA-N 462.941 3.112 0 40 JGAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)[C@H]1CC(=O)N(c2ccccc2)C1 9517869 ANBWGPFWDMODMO-INIZCTEOSA-N 479.587 3.211 0 40 JGAB C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1 9519136 DJJKTVFBYHHYAE-QGZVFWFLSA-N 463.969 3.297 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)N1CCN(c2ccccc2)CC1 9519539 LBHHACSESPNEHL-UHFFFAOYSA-N 498.514 3.387 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)C[C@@H](C)O1 9562480 OBUZXWJZNULPNP-HZPDHXFCSA-N 456.520 3.006 0 40 JGAB COc1ccc(C(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(OC)cc4)n3n2)cc1 9578666 ORYQIRMPJWQOJS-UHFFFAOYSA-N 477.546 3.089 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN2c3ccccc3CC[C@H]2C)C2CCCC2)c(=O)[nH]c1=O 9610145 NHMDMKORFXKATQ-QGZVFWFLSA-N 453.587 3.036 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(OC)c1 9702443 NYNVVMJVZUPKLS-UHFFFAOYSA-N 466.490 3.428 0 40 JGAB Cc1c(NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c(=O)n(-c2ccccc2)n1C 9863760 KMNPWHWANVAMAS-UHFFFAOYSA-N 476.562 3.201 0 40 JGAB C[C@H]1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N1S(=O)(=O)c1ccccc1 10326201 RDFOXWRFVAFLKR-INIZCTEOSA-N 450.516 3.485 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 10364207 ZMMXDEKPFSYXFZ-OAHLLOKOSA-N 454.976 3.179 0 40 JGAB CC1CCN(c2ccc(NS(=O)(=O)c3ccc(N4C(=O)[C@H](C)CS4(=O)=O)cc3)cc2)CC1 11858245 CSADWJZAXZHRDA-QGZVFWFLSA-N 477.608 3.036 0 40 JGAB Cc1cc(I)ccc1NC(=O)Cn1cc(I)cn1 12445930 IRULARRQOJQLGD-UHFFFAOYSA-N 467.048 3.039 0 40 JGAB Cc1ccc(-c2noc([C@H](C)Sc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)n2)cc1F 12517085 GYTDDPITLDXFEG-HNNXBMFYSA-N 477.587 3.369 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN(C)Cc3nc4scc(-c5ccco5)c4c(=O)[nH]3)CC2)c1 12786197 GJPMDYUYBDXEPB-UHFFFAOYSA-N 491.617 3.329 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N3C[C@H](C)O[C@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 12877032 WTMHRKQOXGBBNU-MRUHUIDDSA-N 482.577 3.477 0 40 JGAB biogenic CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1OC 12914955 GSPXDSJAVTYMBT-CSKARUKUSA-N 464.971 3.294 0 40 JGAB C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C(=O)N1c2ccccc2NC(=O)C1(C)C 12937711 PLTXUQYLCDENSG-HNNXBMFYSA-N 466.490 3.116 0 40 JGAB CNS(=O)(=O)c1cc(/C=C/C(=O)OCc2nc3ccccc3c(C)c2C(=O)OC)ccc1OC 13016966 MEUKPHDBTAILNO-ZRDIBKRKSA-N 484.530 3.003 0 40 JGAB CCN(CC)CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1 13038516 OHCMIKXTLAOFSA-QFIPXVFZSA-N 451.567 3.481 0 40 JGAB CC[C@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2)[C@@H]1CCS(=O)(=O)C1 13038876 MXJSVFJNDQTPKK-ZWKOTPCHSA-N 472.607 3.475 0 40 JGAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc2c(c1)OCO2 13109520 JITWDLPNZHPCBF-UHFFFAOYSA-N 451.401 3.227 0 40 JGAB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCCN4CCOCC4)c3N2)c1 13425248 ZMNIBSFMWQIIRB-MOPGFXCFSA-N 467.492 3.004 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508923 DAZSIWHVTXQHPA-AREMUKBSSA-N 487.560 3.285 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 13646470 GIMYKPJCGVQSKJ-UHFFFAOYSA-N 458.580 3.219 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)cc1OC 13675053 HPVQXDPSPNTLDX-UHFFFAOYSA-N 489.638 3.381 0 40 JGAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(OC(C)=O)cc4)s3)CC2=O)cc1 13944314 RUSXXCXTMQCBQH-HNNXBMFYSA-N 452.492 3.245 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nn1-c1ccccc1Cl 14075559 ZALLEKRTKWSKIC-UHFFFAOYSA-N 456.974 3.449 0 40 JGAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)CC1 14276917 ILAPFMXOOFBBJQ-UHFFFAOYSA-N 498.502 3.437 0 40 JGAB C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14931893 FTIVCSBRTRUYCE-CYBMUJFWSA-N 477.455 3.317 0 40 JGAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2F)cc1 17315299 FNMMEYICYIVFDW-UHFFFAOYSA-N 453.499 3.065 0 40 JGAB CCc1nn2c(nnc3c(=O)n(-c4cc(C(=O)OC)cc(C(=O)OC)c4)ccc32)c1-c1ccccc1 19818968 YAJCEFGNSZEWHV-UHFFFAOYSA-N 483.484 3.231 0 40 JGAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 19822706 KYWKCDJEEFNMIG-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1Cl 20016833 RRGZEUQJHFRYDB-MRXNPFEDSA-N 482.986 3.083 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 20530922 UGHPFJRNGCZORD-RUZDIDTESA-N 478.593 3.305 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(Br)cc1 21821651 GJTQHDKFMANBLD-UHFFFAOYSA-N 454.346 3.057 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1 22740813 ZANQBNPIQWRIIK-MHZLTWQESA-N 483.568 3.434 0 40 JGAB O=C(Cn1cnc2ccccc2c1=O)Oc1ccc(Cl)cc1NC1=NS(=O)(=O)c2ccccc21 22754249 VAHVBVBCBRXHBX-UHFFFAOYSA-N 494.916 3.217 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1 22786798 OIZPWTRJKWOGJC-GDLZYMKVSA-N 499.615 3.437 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1 22909297 VOLWODWXNNPBEO-UHFFFAOYSA-N 470.639 3.192 0 40 JGAB COCCn1c(SCCCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)ccc2c1=O 24728886 QAOSTSHSTGMHIC-UHFFFAOYSA-N 457.939 3.475 0 40 JGAB COCCNC(=O)c1c(NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)sc2c1CCCC2 27572529 DMXRZRXNLODJQI-SFHVURJKSA-N 498.649 3.292 0 40 JGAB CCOC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1 32103223 PDVOATWGSMTQND-OAQYLSRUSA-N 450.495 3.320 0 40 JGAB C[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1C[C@@H](C)O[C@H](C)C1 32429861 MMOYWJIWWKLJME-RCCFBDPRSA-N 472.051 3.132 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 32896014 QEKFDHVYIXPTHG-DLBZAZTESA-N 468.531 3.281 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N[C@H](C)c3cccc(Cl)c3)CC2=O)cc1OC 32957344 GYPCKGBFMLZUFQ-VQIMIIECSA-N 488.968 3.169 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ncnc3sccc23)CC1 35362843 NCPWONPTZJUXKC-UHFFFAOYSA-N 455.609 3.183 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1nc2c3cc(-c4ccc(C)c(C)c4)nn3ccn2c1=O 38487227 UWCSJDDIFIEPIQ-UHFFFAOYSA-N 456.506 3.383 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 38754840 ZNCNHOCDYIMNIL-ZIAGYGMSSA-N 470.975 3.398 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 44840311 VVOKAFTZQFHXSM-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCOCC5)[nH]c4c3)cc2C1=O 48302837 FBGQQSZBUAJGHG-UHFFFAOYSA-N 461.522 3.044 0 40 JGAB Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(Br)s1 49504096 PMRDKPFRBQPSPD-UHFFFAOYSA-N 451.389 3.160 0 40 JGAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1 56896415 AMOHLDYQDQXRAJ-DEOSSOPVSA-N 466.607 3.240 0 40 JGAB COc1cc2nc3n(c(=O)c2cc1OC)[C@@H](CS(=O)(=O)c1ccc(Cl)cc1)CS3 57531530 YWWJCNFLHHFRQG-GFCCVEGCSA-N 452.941 3.188 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1nc2n(Cc3ccccc3)c(=O)c3ccccc3n2c1=O 64580737 FNTKQDACQWUGSV-UHFFFAOYSA-N 489.919 3.160 0 40 JGAB COc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5)c(=O)[nH]c4c3)n2)cc1OC 67341490 CQLDQWKXJWQUIO-UHFFFAOYSA-N 456.458 3.472 0 40 JGAB COC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 101172428 RSRKZWWSCVEPRW-WBVHZDCISA-N 476.714 3.318 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@H]3C2=O)cc1 101272421 MCNSYBLACVORJG-QZTJIDSGSA-N 452.858 3.282 0 40 JGAB O=C(N[C@H](CO)c1ccccc1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 101498500 BXFNKCSIPOGOHM-PLMTUMEDSA-N 450.988 3.275 0 40 JGAB O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 113948991 NNBGLBHZLWUFAY-KVSKMBFKSA-N 455.418 3.296 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c1 222705807 QXUBUIPWUDVVQV-GOSISDBHSA-N 458.580 3.185 0 40 JGAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222708645 REFZARYLOPQTSW-OAQYLSRUSA-N 473.639 3.028 0 40 JGAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222756025 DVYVBAIJOPMIHG-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223652561 HAIKVINZJSVOCB-FQEVSTJZSA-N 473.639 3.438 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223774707 CDYLMUHYZGEFFG-IBGZPJMESA-N 489.613 3.376 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223955052 RQMHNMBJBNYAON-HRCADAONSA-N 480.392 3.188 0 40 JGAB Cc1cccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 223987175 NZLWSMKWLHATKT-UHFFFAOYSA-N 482.558 3.157 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224246905 QJBXWGCTRQKJRP-QHCPKHFHSA-N 473.639 3.267 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224626448 XNFWPMVVFJLAOS-HSZRJFAPSA-N 473.639 3.073 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224718678 CQRDCCYERUSLEB-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224951821 SZTNKLZIJSEANM-UHFFFAOYSA-N 478.567 3.292 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(C)(=O)=O)cc1 225085003 IUWFXDDYLVVFOS-AWEZNQCLSA-N 463.581 3.275 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245230060 KVZJZJYOCXJZBP-ZBNTXBBCSA-N 450.491 3.406 0 40 JGAB Cc1cccnc1C(=O)N1CCC2(C/C=C/C[C@H]3COCC[C@H]3NC(=O)[C@@H](CC(C)C)NC2=O)CC1 257301712 RZOUQNXAZGNLOJ-UMGQFAAUSA-N 496.652 3.015 0 40 JGAB O=C(C[C@H]1CN(C(=O)c2cc(F)ccc2F)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257339317 ZBFXBFBRPXVBIT-AOMKIAJQSA-N 462.468 3.263 0 40 JGAB COc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260710566 CYUKDESEMSJSFO-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3c4ccccc4C[C@H]3C)C2)cc1 260901751 NNPQOFGPVWTZLK-IRLDBZIGSA-N 455.624 3.353 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1 408576210 WBGRQBAOBUTKQL-UHFFFAOYSA-N 470.595 3.139 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)c1 408583312 HICXFFPAGIDPJS-UHFFFAOYSA-N 467.547 3.449 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 408596527 QSLZWGCWMRDJPY-OAHLLOKOSA-N 497.577 3.315 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c(Cl)c1 408624459 QHUWRJZQHWQJLV-UHFFFAOYSA-N 453.948 3.394 0 40 JGAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1Cl 408662842 NTSNYHVCXINNJQ-UHFFFAOYSA-N 465.687 3.271 0 40 JGAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OC 409013151 LNJQLKMQWCCJCW-NTEUORMPSA-N 450.232 3.406 0 40 JGAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1 409196307 YRUIQSGEDRNEHO-OQLLNIDSSA-N 464.259 3.401 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 409388823 FMVODFKSTGEIFN-UHFFFAOYSA-N 484.530 3.310 0 40 JGAB CN(CCc1ccccc1)c1ncc(C(=O)N(CCc2ccccc2)CC(=O)O)c(CCCCN)n1 585267753 QKTXDZDDMIBXBX-UHFFFAOYSA-N 489.620 3.206 0 40 JGAB COc1ccc([C@H](CC(=O)N[C@H](Cc2ccccc2)c2nc[nH]n2)c2oc(C)cc(=O)c2O)cc1 1547138797 RZIBGEDKZLEULE-LEWJYISDSA-N 474.517 3.403 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)sc(C(N)=O)c1C 2648976 ICYFEVRBDWHUTB-UHFFFAOYSA-N 458.414 3.146 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)ccc1F 3259371 OYZBFEKGAJEHLT-UHFFFAOYSA-N 478.329 3.354 0 40 JGAB COC(=O)c1ccc(COC(=O)[C@H]2CS[C@]3(c4ccc(Br)cc4)CCC(=O)N23)o1 3302942 HVZNELAJDKVNFN-QRWLVFNGSA-N 480.336 3.463 0 40 JGAB CCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1cccs1 3358120 FCASRRANCVPFAR-UHFFFAOYSA-N 478.621 3.022 0 40 JGAB O=C(NCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 4388518 CJAAXOOTFVSSKN-QPPBQGQZSA-N 485.556 3.346 0 40 JGAB COC(=O)[C@@]1(c2ccc(OC)cc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 5811307 YPDMOUDXMDKCDH-TVQWTUMOSA-N 486.524 3.222 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1 8452247 GLFIOJFCIZJUDR-FJWZAKCXSA-N 478.570 3.124 0 40 JGAB O=S(=O)(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9129511 MSQIXFDZIJRETK-UHFFFAOYSA-N 474.935 3.116 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCO3)cc1Cl 9282206 LQUVINDLFLIMRU-UHFFFAOYSA-N 493.907 3.123 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 9288649 BKSOIVHLFWUBBE-HNNXBMFYSA-N 479.986 3.371 0 40 JGAB O=C(c1cccs1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 9366343 SDMMMHAZQIKXBU-UHFFFAOYSA-N 497.642 3.287 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)OCc1ccccc1 9410549 ILMFTXKMFKJNHB-ROUUACIJSA-N 468.959 3.297 0 40 JGAB COc1ccc(OC)c(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 9427014 VRSXNNYUZRKPOB-UHFFFAOYSA-N 495.557 3.193 0 40 JGAB Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 9444332 HUOJHYLKAYKNSF-UHFFFAOYSA-N 466.491 3.446 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9584789 VCWBBMCWYFDFJQ-UHFFFAOYSA-N 465.506 3.284 0 40 JGAB Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1C 9604111 ICCRISGABDSFRN-UHFFFAOYSA-N 460.625 3.372 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1S(=O)(=O)N(C)C 9713741 PYAPIJZZCVFTTJ-IRXDYDNUSA-N 493.651 3.164 0 40 JGAB O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cc4ccsc4)CC3)c(F)cc2c1=O 9723037 GRENGSPOMOVTQV-UHFFFAOYSA-N 455.511 3.127 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(C)c(OC)cc1C 9761721 DVBWPOPNUGDZRE-UHFFFAOYSA-N 472.519 3.111 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1 9844815 IVJYIJAVYGGUSC-UHFFFAOYSA-N 467.469 3.306 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(F)cc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12407322 UKVYSHRQJCZNBG-FQEVSTJZSA-N 475.524 3.433 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)CC1 12545283 KYMDEAJKWVGRPQ-UHFFFAOYSA-N 484.405 3.405 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)ccc2C)c1 12557072 INSBHNHRXAARRN-UHFFFAOYSA-N 484.578 3.297 0 40 JGAB CCN(CC)CCCn1c(C)cs/c1=N\c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12566481 NQGVNNAZHREUGQ-LNVKXUELSA-N 487.091 3.497 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12753709 KGMHUFLGYZUOIB-GKVSMKOHSA-N 463.490 3.188 0 40 JGAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 12896606 MVHVGMDYQLEIIP-CRAIPNDOSA-N 450.944 3.051 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1C 12910095 LGRPGVXMWWURHB-SFHVURJKSA-N 468.506 3.245 0 40 JGAB Cn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2sc3c(c2c1=O)CCC3 13099106 YFHPBJMHFMHIRK-UHFFFAOYSA-N 454.577 3.340 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)/C=C/c3ccccc3)n2)s1 13108283 JHSMLUBSWIKQNW-ZHACJKMWSA-N 490.632 3.379 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 13112748 IODOEXWPAOHGRD-SFHVURJKSA-N 450.944 3.290 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13508649 QKUFUSCKKAADPO-HSZRJFAPSA-N 463.563 3.338 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13509157 VEPYJJIHRLPJEF-RUZDIDTESA-N 491.523 3.116 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 13878759 GYGCOICDOPXLEJ-DEOSSOPVSA-N 495.986 3.170 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C)c1Cl 14401888 VKOMXWAMINXKFW-INIZCTEOSA-N 452.960 3.384 0 40 JGAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCCN3CCOCC3)c3ccc(C)cc3)n2)cc1 15441391 SKHMZDMSRSQATL-JOCHJYFZSA-N 481.622 3.461 0 40 JGAB C[C@H](c1cccs1)N(C)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16273549 DMEUEQOBIRFRAO-MRXNPFEDSA-N 484.043 3.234 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)C[C@@H](C)O1 17247322 UKUYTVBWSGVRHU-BETUJISGSA-N 475.548 3.075 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)c(OCC)c1 17307234 XXFUUEVWGIFYQU-UHFFFAOYSA-N 477.970 3.340 0 40 JGAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 18039805 TUYAIHGIIWCNET-UHFFFAOYSA-N 470.378 3.489 0 40 JGAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(Cl)cc1 20023129 LCKUMOVQJMBJIH-CQSZACIVSA-N 473.378 3.271 0 40 JGAB CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)cc1 20027303 PUHQPKFYVCYPQF-UHFFFAOYSA-N 471.001 3.150 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 22229090 IJEUTCLITCOTQQ-UHFFFAOYSA-N 491.919 3.343 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(OCC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 22627020 PRVDOOAYNWOXHW-GOSISDBHSA-N 475.571 3.076 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)C[C@@H]3Oc4ccccc4NC3=O)cs2)cc1 24091821 SHCZNQXYBLWLFC-IBGZPJMESA-N 451.504 3.466 0 40 JGAB O=C(CCN1CCN(CCC(=O)Nc2ccnn2C2CCCC2)CC1)Nc1ccnn1C1CCCC1 28843640 FQDMTOFBWSGFCC-UHFFFAOYSA-N 496.660 3.285 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1 32722729 CCTPNWSBZKGULL-RCZVLFRGSA-N 486.682 3.015 0 40 JGAB COc1ccc(-n2nc(-c3n[nH]c(-c4ccccc4)n3)c(N3CCN(c4ccccn4)CC3)n2)cc1 33435940 JMNOSCDLEAACEY-UHFFFAOYSA-N 479.548 3.450 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Br)cc3F)CC2)c1 34889981 VFQKNBGGVSYQCD-UHFFFAOYSA-N 484.391 3.150 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCN(c3ccccn3)CC1)CC2 35362544 HYCAPRAEOOWDKX-SANMLTNESA-N 478.618 3.457 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)CC1 40153054 QXXKJMJLWIRHNS-UHFFFAOYSA-N 486.472 3.208 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1OC 57490509 JFZDPXIEFKESHZ-UHFFFAOYSA-N 455.467 3.009 0 40 JGAB CCc1ccc(NC(=O)Cn2nc3n(Cc4cccs4)c(=O)c4sccc4n3c2=O)cc1 65305381 UZWJPLFTZQLUAT-UHFFFAOYSA-N 465.560 3.183 0 40 JGAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCOCC1 67288048 AHTZGDGJIOISJH-UHFFFAOYSA-N 494.979 3.412 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(F)cc3)cc2)cc1 67896576 IPWHLLCHBMYBDS-SHQCIBLASA-N 478.520 3.477 0 40 JGAB biogenic,in-vitro COC(=O)c1nc(NC(=O)CCn2cnc3ccccc3c2=O)sc1-c1ccccc1OC 72402978 KDCZHNYEFMVJHU-UHFFFAOYSA-N 464.503 3.344 0 40 JGAB CC1=C[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)Nc3ccccc3)N2c2ccccc21 96318477 PZHKOCOBRBNEPO-IPVWATMDSA-N 457.530 3.080 0 40 JGAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)/C=C/c2ccc4c(c2)OCO4)CSC3)cc1 97603979 STFJPTRAMVNICL-WEVVVXLNSA-N 492.557 3.336 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21 100876698 KCJHHTSHELKVNF-QOCHGBHMSA-N 495.991 3.132 0 40 JGAB O=C(c1ccccc1S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)N1CCOCC1 100879414 BSHWWXGGHAAGSL-SFHVURJKSA-N 475.364 3.346 0 40 JGAB CCc1ccc2c(c1)s/c(=N/C(=O)CCCS(=O)(=O)c1ccc(C)cc1)n2CC(=O)OC 101116689 LYXALCSFNGAUCV-WCWDXBQESA-N 474.604 3.428 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O 104169752 GZNDKIVNEHDQGZ-OAQYLSRUSA-N 450.926 3.344 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)c1 110215201 SMAPVKYNFPEFHM-UHFFFAOYSA-N 467.551 3.043 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 111881367 IBTKTPXALRSZLJ-CQSZACIVSA-N 461.312 3.383 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222907258 ITUMZKGISNNGFF-SFHVURJKSA-N 480.030 3.276 0 40 JGAB Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223152099 YRWGGKZPYOYYHU-GOTSBHOMSA-N 451.571 3.316 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223210304 MENCQOOBBPAAAA-JOCHJYFZSA-N 477.602 3.269 0 40 JGAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223296789 WRWSTWVRCPVPCA-SANMLTNESA-N 493.629 3.354 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223459155 SGJSRLRZUBUXEC-IBGZPJMESA-N 479.577 3.405 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224669544 YTSLMULSUHYSTM-AJSBUHFISA-N 465.594 3.194 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225026900 NRRSPXBCLRTOJP-RTBURBONSA-N 477.602 3.232 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225106093 DJWGXFMRVGVAQK-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225391267 UATPPCQHBZXFMG-VQTJNVASSA-N 489.638 3.102 0 40 JGAB CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 225493763 HULBBCCNCDINTO-SECBINFHSA-N 450.995 3.105 0 40 JGAB Cc1nc([C@@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)O)ccc2=O)sc1CCO 257340808 ZHPMRMBPQGRYDA-DNVCBOLYSA-N 477.583 3.083 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)cc1 260731217 DOJTWDHBWDDSGA-IBGZPJMESA-N 485.635 3.089 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 260795003 OLHFVZFLMPCZEZ-OAQYLSRUSA-N 485.650 3.400 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 260905811 PHOUCPALESFTEL-SFTDATJTSA-N 473.639 3.401 0 40 JGAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1 408626886 YBELMOPKHBMOJZ-UHFFFAOYSA-N 486.421 3.027 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(Cl)c1 408635677 HAECWLZBBZMBPR-UHFFFAOYSA-N 477.764 3.045 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 408656372 NLNLCFRLIAMMDM-MRXNPFEDSA-N 458.898 3.440 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1 408665729 QDEQKNURFLLXGB-VUEDXXQZSA-N 450.878 3.447 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408666574 RCMNMEJGCMKVCP-ULOHNXOTSA-N 487.512 3.142 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)c1 408671594 ZGBHTNKYMNVFTL-XFEAKLGESA-N 460.486 3.386 0 40 JGAB CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc1-c1ccccc1 524735709 STFXJYZSYMTUDZ-INIZCTEOSA-N 464.503 3.066 0 40 JGAB COC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418558 SWPWPUIMRPMMDG-KRWDZBQOSA-N 465.428 3.422 0 40 JGAB CC[C@@H]1C(=O)N(CC)CCN1C(=O)N[C@@H](c1ccc(OC)cc1)c1ccc(OC)cc1OC 1679156933 ZKLDUYSUJARBKF-GGAORHGYSA-N 455.555 3.454 0 40 JGAB Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1 1871954 LKQPWMMXROOSFM-KRWDZBQOSA-N 498.565 3.337 0 40 JGAB Cc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccc(Br)cc12 3358573 VLONBXNZDIIHBQ-NSHDSACASA-N 481.324 3.335 0 40 JGAB Cc1cc(C)c(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1 3483547 ODJISSKCXHKLEI-UHFFFAOYSA-N 472.485 3.481 0 40 JGAB O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1 4259418 LGOVLTYUYXWSNW-BSDSXHPESA-N 461.400 3.315 0 40 JGAB biogenic,in-vitro CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ncnc2ccccc12 8670856 HHVRJVMZPWLGQC-UHFFFAOYSA-N 452.511 3.281 0 40 JGAB CC(C)C[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O 9059119 UNYXUWKZLGLQBX-RBUKOAKNSA-N 452.511 3.031 0 40 JGAB biogenic COC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 9120566 BSKDSXURGXOXPO-UHFFFAOYSA-N 458.426 3.069 0 40 JGAB Cc1cc(CSc2ncccc2C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)no1 9217459 XETIZXANWFJYNK-UHFFFAOYSA-N 490.582 3.346 0 40 JGAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 9263166 BHRCFYOGCHTYFU-KRWDZBQOSA-N 479.606 3.475 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 9341714 LZIDJLMFECEWGS-GLHSZLCASA-N 487.434 3.469 0 40 JGAB COc1cc([C@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O 9429284 HRQOHLZFHMXJQN-XMMPIXPASA-N 491.544 3.283 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 9460076 CORAAMVSJWCQNM-UHFFFAOYSA-N 483.384 3.133 0 40 JGAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519695 GJUADSLHVUIYIA-UHFFFAOYSA-N 469.563 3.075 0 40 JGAB COc1cc(OC)cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)c1 9629947 SROHNJLSQLHREL-UHFFFAOYSA-N 451.888 3.210 0 40 JGAB C[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c2ccccc2S1 9683465 PJFKUTRXSTZXLV-MYYSRTQBSA-N 467.547 3.142 0 40 JGAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1 9726001 MDZMTAJTTSYNRZ-UHFFFAOYSA-N 499.614 3.427 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c1)CC2 9835286 YEIJFGPYMALSGN-UHFFFAOYSA-N 496.541 3.432 0 40 JGAB O=C(NCCOc1cccc(C(F)(F)F)c1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 9969306 QSOUYFRPXOBZCU-ROUUACIJSA-N 499.536 3.195 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1C 10041172 WTXNCATWFCZHNL-ACCUITESSA-N 495.605 3.455 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(C)c1 10446818 JMTGUFQKABGKDV-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)n2)c(F)c1 10994419 KJRZHWHXQDQURR-UHFFFAOYSA-N 451.483 3.336 0 40 JGAB CCc1ccc(NC(=O)[C@@H](C)Sc2nnc3ccc(S(=O)(=O)N(CC)CC)cn23)cc1 11179312 KSBOHBMBXNVYKV-OAHLLOKOSA-N 461.613 3.442 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3)[C@H]1CCS(=O)(=O)C1 11217975 QFKMVYSDGZWWOE-GJZGRUSLSA-N 497.708 3.263 0 40 JGAB O=C1NC2(CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)C(=O)N1Cc1ccccc1 11694148 GXSNNUIIHSUMDS-UHFFFAOYSA-N 475.570 3.214 0 40 JGAB COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 12361660 OMCHBIDUMXKEKQ-HSZRJFAPSA-N 456.520 3.070 0 40 JGAB COc1ccc(S(=O)(=O)NCCCn2c3ccccc3c3ccccc32)cc1-n1cnnn1 12371424 ONKXRCAZURQANT-UHFFFAOYSA-N 462.535 3.147 0 40 JGAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC 12418526 MGLNOWXPAVHLCO-LJQANCHMSA-N 487.818 3.111 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)c2C)cc1 12795136 LKTYANVAMDURGR-JOCHJYFZSA-N 498.653 3.041 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN(C)CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 12818853 FLLWSIHVUCHGAV-UHFFFAOYSA-N 462.516 3.229 0 40 JGAB Cc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)ccc1C(C)C 13039530 ZEVVERYCCOBNEX-UHFFFAOYSA-N 488.606 3.192 0 40 JGAB CCCN(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C1=CCCC1 13163497 NFPREELOJYUMSM-UHFFFAOYSA-N 492.623 3.156 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1 13501610 GSUFURSEOOVNRB-UHFFFAOYSA-N 482.562 3.229 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1F)N(C(=S)NCCCN1CCOCC1)CC2 13724325 LYIAEBMHMMNNEP-XMMPIXPASA-N 473.614 3.387 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(F)cc3)C(C)C)CC2)cc1 13751970 MCZYAJWDKBDBKS-QFIPXVFZSA-N 475.586 3.314 0 40 JGAB Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 14269405 DCZRWFRWOGZTPO-UHFFFAOYSA-N 454.289 3.498 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N(C)C1CCCCC1 15019635 JUQAABGIKOXSAP-UHFFFAOYSA-N 479.672 3.456 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CCOc1ccccc1Cl 15103418 LNECGUFDKJIWPK-KRWDZBQOSA-N 466.003 3.462 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 15894298 KEJXYMQLJYZAFQ-GSTLAZBSSA-N 480.568 3.333 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 18709439 ZYEQMKKNAPFBNT-RUZDIDTESA-N 478.593 3.305 0 40 JGAB COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005480 DIJTUVOPGZGHQH-HXUWFJFHSA-N 470.547 3.241 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1Cl 20006422 GKRRXMJXQWUNOJ-FQEVSTJZSA-N 469.003 3.170 0 40 JGAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1 20105609 XWLJBRNDSHZJTM-UHFFFAOYSA-N 456.052 3.120 0 40 JGAB O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20412028 RVRYBMKSLZBNPY-UHFFFAOYSA-N 488.588 3.276 0 40 JGAB Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 20614383 FYDONALRCBYOID-DEOSSOPVSA-N 486.572 3.342 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N 21114824 ZNPJACOVSWUATH-LBPRGKRZSA-N 474.493 3.116 0 40 JGAB COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 21333155 HQLBBIDLXAZTFU-UHFFFAOYSA-N 473.378 3.295 0 40 JGAB CCOCCCNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232304 UEWCKRAYYVLPKB-UHFFFAOYSA-N 454.976 3.228 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCCCn2ccnc2)cc1 22233290 ZNICNQVOGZOOEN-UHFFFAOYSA-N 476.986 3.088 0 40 JGAB CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccccc2Cl)cc1OCC 23076447 NSPKHRHQQPZJHI-UHFFFAOYSA-N 461.946 3.354 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(Cc3cccc4ccccc34)CC2)C1=O 23257537 XMATVOXWWUQEAJ-MHZLTWQESA-N 472.545 3.111 0 40 JGAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C(=O)c2ccccc2)CC1 23535944 CUDAHUWTYUJEOH-KSJZQUJJSA-N 451.611 3.328 0 40 JGAB Cc1cc(C)c2c(C)c(C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)sc2n1 24872773 HQIZYJKXDGEEDC-UHFFFAOYSA-N 459.593 3.172 0 40 JGAB O=C(/C=C/c1ccccc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 27017280 FXJSZWBUHOZKGJ-IZZDOVSWSA-N 455.561 3.483 0 40 JGAB O=C(/C=C/c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 30893221 GQVOUUTVRDPIGA-ZZXKWVIFSA-N 459.877 3.300 0 40 JGAB COc1ccccc1/C=C(/C(=O)NCCCN1CCN(c2ncccn2)CC1)c1ccccc1 32334123 NDTFSSMZTMLLCI-DARPEHSRSA-N 457.578 3.354 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3ccc(C)cc3C)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32639980 DVYSBBLJXAUJTP-QUCCMNQESA-N 489.619 3.034 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)N3CCN([C@@H](C)c4nc5ccccc5s4)CC3)cc2C1=O 32740900 DFCORPZJQZAUTP-KRWDZBQOSA-N 492.601 3.448 0 40 JGAB CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1 32898808 PTOLMTLIHLXLTQ-UHFFFAOYSA-N 460.581 3.266 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325560 YCMFQUPURGVPHF-QHCPKHFHSA-N 478.618 3.176 0 40 JGAB COc1ccc(-n2nc(-c3n[nH]c(-c4cccnc4)n3)c(N3CCN(c4ccccc4)CC3)n2)cc1 33435939 HDDVPJRJJIXQRH-UHFFFAOYSA-N 479.548 3.450 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cccc(C(F)(F)F)c1 36440972 NJSOFLRZYOJCKP-HNNXBMFYSA-N 455.502 3.133 0 40 JGAB O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 40148904 FGXQRENVLBBITM-UHFFFAOYSA-N 460.328 3.383 0 40 JGAB CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1 40477136 ZYINURPVLXGHAF-UHFFFAOYSA-N 472.427 3.093 0 40 JGAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5cccc(F)c5)CC4)nc3s2)cc1 41077377 UGXPDFHMOCRKDE-UHFFFAOYSA-N 463.538 3.224 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1ccccc1OC 41089528 MFDNMBFHLMYBRW-UHFFFAOYSA-N 463.446 3.222 0 40 JGAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945411 LAGSCDPSFQEQRH-JOCHJYFZSA-N 484.959 3.368 0 40 JGAB Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3)nn12 57315923 JQNSYCHYAGKGSX-UHFFFAOYSA-N 452.550 3.293 0 40 JGAB Cc1ccc(CN2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4cccs4)C3=O)CC2=O)cc1 96018758 JJDLPQYNIHXROG-MIQLPHMESA-N 469.588 3.258 0 40 JGAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)ccc1OCC(N)=O 96116172 XHNPKGJXYIXEDX-DHLKQENFSA-N 486.480 3.197 0 40 JGAB biogenic CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222377947 RNEWAFYMZIUKHI-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222915781 ZROFGBHDANAEHG-JOCHJYFZSA-N 494.057 3.481 0 40 JGAB Cc1sc2ncc(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)c(=O)n2c1C 223037699 LTVBNESLLFIZAI-NRFANRHFSA-N 474.542 3.097 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223104958 RGJNEZZSYKIWRA-IAGOWNOFSA-N 481.565 3.063 0 40 JGAB O=C(O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223158492 DUFUPMZXHSLXEL-DHIUTWEWSA-N 478.574 3.345 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cccc(F)c3)S(C)(=O)=O)s2)cc1 223303696 RPHIDMDGPVKOCX-LBPRGKRZSA-N 450.517 3.146 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224196807 PURYDRUXVVOQRW-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224766138 VDBNNGARMZOJHS-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225004098 DDXLJZYLKYBXMI-HXUWFJFHSA-N 489.638 3.039 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225504525 GCRBCLWWDXVJCZ-RUZDIDTESA-N 493.629 3.147 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260830738 HGDDCOQEFACMBF-UONOGXRCSA-N 468.959 3.152 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 260936220 YDMHJGRPJBXUTH-MSOLQXFVSA-N 480.030 3.438 0 40 JGAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 408636815 CSSJDMLLNROQDE-UHFFFAOYSA-N 470.551 3.423 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1OCC 408739074 SPLVIOOJHJYBHZ-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCOCC4)o3)C2=O)cc1 409093772 BDMDZKACSNCWBV-QGOAFFKASA-N 457.508 3.190 0 40 JGAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)cc1 409166683 FFXPNBYIKBFZLZ-QZTJIDSGSA-N 481.622 3.431 0 40 JGAB COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC(C)=O)cc4)cc3C2=O)cc1 409182655 MSXBJXQVVAVEED-UHFFFAOYSA-N 473.437 3.461 0 40 JGAB CCOC(=O)c1cnc(SCC(=O)Nc2c(C)cc(I)cc2C)nc1N 409393069 VEMHARICRGDSCS-UHFFFAOYSA-N 486.335 3.188 0 40 JGAB O=C(NCCn1ccc2ccc(Br)cc21)c1c(-n2cnnn2)sc2c1CCC2 524733504 PHCDLACEVINIDR-UHFFFAOYSA-N 457.357 3.360 0 40 JGAB CCn1c(O)nc2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O 614282087 NRBGZTIKTYNSLB-UHFFFAOYSA-N 460.465 3.443 0 40 JGAB CCC(CC)[C@@H](CCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cccc(O)c2)CC1)OC 1649570238 BMCBZUNLPHYWEV-HSZRJFAPSA-N 484.645 3.388 0 40 JGAB CCc1cc(C(=O)N2CCC3(CC=CCCOc4ccccc4C(=O)NCCCNC3=O)CC2)no1 2037819050 XZVMQNGBILNDQJ-UHFFFAOYSA-N 494.592 3.125 0 40 JGAB O=C(c1cccc(F)c1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324903 WKYKSTQKWRCLCL-UHFFFAOYSA-N 466.904 3.375 0 40 JGAB CCCCc1nc(C)c(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1890619 YJCTXBGUUHQWBW-UHFFFAOYSA-N 485.592 3.420 0 40 JGAB in-vitro C[C@@H](C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)N1C(=O)c2ccccc2C1=O 2694975 COAAPZDLNJKTIR-AWEZNQCLSA-N 498.586 3.094 0 40 JGAB O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(C2CCCCC2)CC1 2959311 URLPAZHPEPACMM-UXHICEINSA-N 497.086 3.111 0 40 JGAB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 3211274 BDTRIMKOSWLCJD-QNGOZBTKSA-N 482.489 3.451 0 40 JGAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NCc2ccc(C)cc2)cc1OC 3370000 ATNXLXIPVDJTGR-UHFFFAOYSA-N 452.463 3.331 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 8586342 ONSMJHPITPCBTI-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)CC1 8609046 BMNXSUGBSCGKAA-UHFFFAOYSA-N 454.530 3.421 0 40 JGAB CCCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)/C=C/C(=O)O)C2=O)cc1 8684326 FTQREPIZYWKGAH-DGXIYAMASA-N 464.518 3.210 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 8744681 CPDVHWXBXSMECJ-HXUWFJFHSA-N 482.587 3.117 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc(N5CCCC5=O)cc4)C3=O)ccc2c1 8745378 PQFBAEMJXLTXBU-MHZLTWQESA-N 486.528 3.381 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 8754509 SMGWJFBKGJDIJB-KRWDZBQOSA-N 478.615 3.470 0 40 JGAB Cc1ccc(CNC(=O)c2c(N)n(-c3ccc(S(N)(=O)=O)cc3)c3nc4ccccc4nc23)cc1 8836626 BNCHQGZIFZWFIS-UHFFFAOYSA-N 486.557 3.042 0 40 JGAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 8868691 BETWBMSXOUIKAK-QGZVFWFLSA-N 468.369 3.052 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 8897874 ACZCCJSYTPZVMQ-AKJBCIBTSA-N 456.502 3.371 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@@H](C)O)N[C@]12C(=O)Nc1c(Cl)cc(C)cc12 8971230 XSJZZPQIFFRAED-QSXKMRPSSA-N 464.349 3.455 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 8982579 ZKGOCFXGKYINOO-CRICUBBOSA-N 460.559 3.396 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)c1 9252951 TXFWXXPDYVDLIU-UHFFFAOYSA-N 496.029 3.385 0 40 JGAB CC(C)CN(C(=O)c1cccc(OC(F)F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9508424 QSMUXKODAZKRQU-UHFFFAOYSA-N 458.465 3.071 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(OC(F)F)cc1 9545721 LMUUQERCIBATPG-UHFFFAOYSA-N 486.468 3.010 0 40 JGAB COc1cc(-c2nnc(COC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)o2)cc(OC)c1OC 9562796 WFOQMGDXXVPTDJ-FQEVSTJZSA-N 495.488 3.126 0 40 JGAB CCn1c(S[C@@H](C)C(=O)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9670071 KXANNAWCRDVGFC-INIZCTEOSA-N 459.593 3.441 0 40 JGAB Cc1cccc(NC(=O)NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1C 9721784 CXLNXXNWTMRFNF-UHFFFAOYSA-N 452.511 3.031 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(COc2ccccc2Cl)o1 9745710 DOQHPPCULQVYFZ-UHFFFAOYSA-N 451.913 3.239 0 40 JGAB Cc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748204 USLWEVMZIWMXGC-IBGZPJMESA-N 461.559 3.131 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc6ccccc6c5)CC4)ncnc32)cc1 9850260 DFHNXDHLDXAQID-UHFFFAOYSA-N 495.543 3.100 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)ccc21 9993012 DPBPAHDQIJAHHT-UHFFFAOYSA-N 469.592 3.362 0 40 JGAB CC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 10105128 FFWWBGYEDZSJCD-INIZCTEOSA-N 459.506 3.066 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232376 WFPZIDQWTZLRSQ-SFHVURJKSA-N 490.303 3.322 0 40 JGAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc2ccccc2cc1NC(=O)C1CC1 11672689 BNQALBKLZUKSBC-UHFFFAOYSA-N 451.548 3.168 0 40 JGAB CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)s1 11726563 WBVVFTFYNKVQEI-LBPRGKRZSA-N 459.622 3.473 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(C(=O)C2CC2)CC1 12532682 LCGDEVLKXWJCCO-UHFFFAOYSA-N 465.554 3.246 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)C[C@@H](C)O1 12623726 MRGXNMKYDUTODA-SVMVAKDDSA-N 486.590 3.233 0 40 JGAB CCc1cccc(C)c1NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 12857609 DKUHLISBPVYRJG-UHFFFAOYSA-N 457.552 3.279 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)C(C)C)cc1 13096569 YFHXPONFHMIXMR-XOBRGWDASA-N 495.985 3.172 0 40 JGAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cc(Cl)c2c(c1)OCCO2 13114596 NXWFRPFVCGDMJB-UHFFFAOYSA-N 463.877 3.252 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nc(-c3cccc(Br)c3)no2)C1=O 13128851 AIVOKLDIHMRGFD-OAQYLSRUSA-N 485.294 3.238 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1Cl 13571794 GKIKILABIISJAO-KBOKABMXSA-N 460.895 3.352 0 40 JGAB CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1)S(C)(=O)=O 14397825 XKZOODPYBQTJOK-UHFFFAOYSA-N 473.595 3.158 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)ccc1OC 15318167 JJJFHYVMKHLWON-UHFFFAOYSA-N 460.581 3.420 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2C1=O 15595941 BSODBMHBUGBXCO-FQEVSTJZSA-N 450.491 3.068 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)cc1 15713052 FZCHLTCFLZHDAQ-UHFFFAOYSA-N 475.567 3.495 0 40 JGAB COc1ccc(OCC(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1 16047845 CIAANGTWXRJPEC-UHFFFAOYSA-N 489.531 3.125 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 16173180 JMCALLVKZGYLTH-OAQYLSRUSA-N 491.635 3.016 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)Nc1ccccc1C(F)(F)F 17178992 RAHYDZGKOITMTN-UHFFFAOYSA-N 468.435 3.458 0 40 JGAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccco1 19818112 USOKDXWCFCIGTB-GOTSBHOMSA-N 472.545 3.003 0 40 JGAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1 19951683 VUPSBLXRUPTQFZ-ZVHZXABRSA-N 471.922 3.384 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20006821 KRLCUHQHJPFRFB-HSZRJFAPSA-N 482.602 3.261 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1C(=O)N1CCC(C)CC1 20456465 QQERPYDMGDFDMX-UHFFFAOYSA-N 471.579 3.495 0 40 JGAB COc1ccc(CN(C)C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1OC 20481813 ZMGSOZDNLYKRBB-UHFFFAOYSA-N 461.367 3.435 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613144 MCHOMHKRCRNMFO-UHFFFAOYSA-N 461.559 3.146 0 40 JGAB Cc1ccc(C2=NCCN2C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 25049125 SFNCTWASCIOVIJ-UHFFFAOYSA-N 488.613 3.409 0 40 JGAB O=C(NCc1ccc(Cl)cc1)c1nnsc1NC(=O)N1CCN(c2ccccc2)CC1 25184096 YBKSXOARIZEYQA-UHFFFAOYSA-N 456.959 3.476 0 40 JGAB COc1cccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)c1O 27642398 BXXXPPYIJSWWGY-GLJUWKHASA-N 461.492 3.480 0 40 JGAB COc1cc([C@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@H]2C)OCO4)cc(OC)c1OC(C)=O 31861694 ASBSTGZTKLVUCD-RJZKYMFLSA-N 471.506 3.177 0 40 JGAB COCCN(CC(=O)N(C)C)C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 32915485 LIBPIQWTAKKQPO-UHFFFAOYSA-N 471.561 3.323 0 40 JGAB Cc1c(-c2nc(-c3ccc4c(c3)OCO4)no2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 35503843 VFHNGVHEWGREJQ-UHFFFAOYSA-N 469.475 3.208 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1cccc(Cl)c1)S(C)(=O)=O 37021544 VGCJNQAGZLGOSH-NQIIRXRSSA-N 494.013 3.432 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccn3)n2)c1 41104872 JFGSLVCKUVQBEN-IBGZPJMESA-N 491.573 3.100 0 40 JGAB CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3c(F)cccc3Cl)C2)c1 57015405 PAFDNCQNUWWALT-KRWDZBQOSA-N 467.906 3.393 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(Br)c1 58130243 GXJULNCLTZJELF-UHFFFAOYSA-N 460.371 3.197 0 40 JGAB Cc1ccc(NS(=O)(=O)[C@@H]2CCCC[C@@H]2O)cc1S(=O)(=O)Nc1ccccc1Cl 58330774 DPEHCPJKJWMOHR-ZWKOTPCHSA-N 458.989 3.494 0 40 JGAB CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1N(Cc1ccc(CO)o1)Cc1occc1CO 72320750 GZOUYHSJSLJUBS-IBVKSMDESA-N 499.608 3.337 0 40 JGAB biogenic,in-vitro CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1c(OC(C)=O)cccc1OC(C)=O)CC2=O 87492989 QAJSRSKXTOZULY-NRFANRHFSA-N 456.403 3.094 0 40 JGAB biogenic COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223084869 STUUNRPYLAAPGV-SFHVURJKSA-N 479.577 3.403 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1 223698971 LWVLJHDVCONFIE-SFTDATJTSA-N 450.520 3.106 0 40 JGAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 223715203 AMPVESPFAJBWIL-HXUWFJFHSA-N 466.987 3.360 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223740121 BQBUZSUZMUXIKO-GOSISDBHSA-N 480.030 3.276 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 223866434 QEHGMKKDKHPVHF-MRXNPFEDSA-N 499.054 3.163 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 224655566 ONYLLHAGHVKYEZ-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CCOCC3)CC2)c1 225096485 ILWQNWORVBYFLZ-UHFFFAOYSA-N 470.635 3.401 0 40 JGAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(C)cc1 225687981 WUSQALIDKNXSKP-JOCHJYFZSA-N 460.596 3.225 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245230185 MZEBDEKYXLFBLK-RYBWSMFQSA-N 496.560 3.183 0 40 JGAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)COc2cccc(F)c2)C1)N1CCOCC1 257271841 MZZKVXYWHYQNHE-AREMUKBSSA-N 488.531 3.280 0 40 JGAB CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCC(=O)N2)C1 257297685 RIMFYWURKHLTRG-NBGIEHNGSA-N 455.505 3.138 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260744082 NORJNNSCPMCGEN-LJQANCHMSA-N 477.602 3.150 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC)s3)Oc3cc(C)ccc32)cc1 260816628 XUDWDIRZEWFBHV-QGZVFWFLSA-N 492.604 3.172 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)cc(C(=O)OC)c1 408584296 NWSOASCLCINHAS-UHFFFAOYSA-N 489.550 3.469 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N1c2cccc3cccc(c23)S1(=O)=O 408616522 ZIYWSBOAWLIJSY-WMZOPIPTSA-N 479.558 3.285 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)cc1 408655974 DWDWZXGLRVFLMT-ZKZIVCHGSA-N 472.497 3.386 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 408658885 RTNGWRQYFMYFGT-IBGZPJMESA-N 452.507 3.405 0 40 JGAB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)ccc1O 408752144 GAGBPVXUUGRNME-JAORQVBISA-N 484.961 3.166 0 40 JGAB O=C(CN1C(=O)N/C(=C/c2cc(Cl)cc(Br)c2O)C1=O)Nc1ccccc1F 409200432 IFGMALCJPPENJB-MKMNVTDBSA-N 468.666 3.479 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OC)c1 409205120 MBKRYMKEVCIIKY-KGENOOAVSA-N 467.547 3.089 0 40 JGAB C[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)C1 1784822 LUGHAUGAXLZPNX-GFCCVEGCSA-N 479.587 3.444 0 40 JGAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 2393309 IXQKLGBUUZVOSE-UHFFFAOYSA-N 477.524 3.242 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)cc2c1 6162958 ZFZSUMWTBMPPEW-GBXCKJPGSA-N 472.549 3.244 0 40 JGAB CCN(CC)CCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 6193140 GEUXAFGADYCMCK-OAQYLSRUSA-N 460.644 3.124 0 40 JGAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCCCN(C)C)c1 6442686 MGTBHRUCDAFVLX-UHFFFAOYSA-N 494.661 3.479 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2Cc3ccccc3S2)c1 8708444 LVVAIFZLHVIBQI-JOCHJYFZSA-N 475.636 3.209 0 40 JGAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 8767309 YHFOLLJYQFSYBP-IBGZPJMESA-N 478.622 3.055 0 40 JGAB Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1Cl 8825907 WJAHTLFZCVGGLD-UHFFFAOYSA-N 452.323 3.103 0 40 JGAB CCN(Cc1cccs1)C(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C 8883157 LSPCMEIIBUEWFA-UHFFFAOYSA-N 458.609 3.362 0 40 JGAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 9263351 PEYBOSVCTIITKN-MRXNPFEDSA-N 465.579 3.479 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1 9467503 FZSBTIKGRATGNL-UHFFFAOYSA-N 454.504 3.197 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1Cl 9489336 ZOIQUBFBSUOFOJ-MRXNPFEDSA-N 456.882 3.219 0 40 JGAB Cc1ccc(C)c(Sc2ccc(NC(=O)COC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)cc2)c1 9499612 BIHWWRHQIOAHPE-KPKJPENVSA-N 479.558 3.047 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2cc(S(N)(=O)=O)ccc21 9545858 OMUCRIZHOQSFDZ-UHFFFAOYSA-N 460.581 3.417 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1 9594491 MVIHRLGYGDBLAM-UHFFFAOYSA-N 495.602 3.154 0 40 JGAB Cc1ccc(-c2nnc(CCC(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1 9666742 OKEVWCJLCDLAPU-UHFFFAOYSA-N 472.542 3.040 0 40 JGAB C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)c1ccc(NS(C)(=O)=O)cc1 9672322 HWKPZLSIPKZRFQ-LBPRGKRZSA-N 494.978 3.471 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)cs2)cc1 9672587 XYLNWTNUZNVUGG-HSZRJFAPSA-N 492.601 3.259 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 9674774 IWLMVNOILIGVLE-SJORKVTESA-N 476.718 3.343 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2Cl)cc1 9745325 SECYMDMFVULIJP-KRWDZBQOSA-N 463.987 3.337 0 40 JGAB COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 10013982 QLIJNHDCSKNFAR-UHFFFAOYSA-N 482.602 3.296 0 40 JGAB biogenic COC(=O)c1cccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10313909 WIEDBLNBFUUMRQ-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 10376510 DHMKVSRMVHFVOR-UHFFFAOYSA-N 463.531 3.319 0 40 JGAB COC(=O)c1c(NC(=O)Cn2nc(C)c(I)c2C)sc2c1CCCC2 12372164 ICNLZFZXYTZJBP-UHFFFAOYSA-N 473.336 3.470 0 40 JGAB COCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2cc(C(=O)NC(C)C)ccc2c1=O 12414957 IUTXGOTUFFBPCY-UHFFFAOYSA-N 499.589 3.173 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c(Br)c1 12781205 IHUYGQFAWNBCJD-OAHLLOKOSA-N 453.358 3.467 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@@H](c1ccccc1)c1cccs1 12909585 ZKJWVQDBXWAMIW-LIRRHRJNSA-N 463.606 3.106 0 40 JGAB Cc1cc(C(=O)CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)s1 13009815 XYKRCUMEHUSNSC-UHFFFAOYSA-N 450.582 3.296 0 40 JGAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1OC 13141151 YFMKLUYEKBSXOI-UHFFFAOYSA-N 452.532 3.385 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)NC[C@@H]1CCC[C@@H](CNC(=O)NCc2ccc3c(c2)OCO3)C1 13145962 XCAGQMOGFCMGPE-QZTJIDSGSA-N 496.564 3.249 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccc1 13627369 ACBKAUVWJUMYSK-YYDVJCTNSA-N 487.622 3.266 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 13633410 BPWQFCGJSQTFRX-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CC[C@@H](C)Sc2ccccc21 14075426 KSHCTARRRKMJNX-VQIMIIECSA-N 476.668 3.209 0 40 JGAB CCOc1cc(C(=O)Nc2ccc(Br)cc2F)ccc1OCC(=O)N1CCOCC1 15008051 GLHSDDFJYYGNJG-UHFFFAOYSA-N 481.318 3.477 0 40 JGAB CCC1CCN(CCC2CCN([C@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)CC1 15080438 TWOJQDXAFSMFDZ-QHCPKHFHSA-N 455.599 3.329 0 40 JGAB COc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)c2)c1 15232316 GLDCTPTWOBDJAO-UHFFFAOYSA-N 458.540 3.020 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)OC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1OC 15514385 JOQVXOLZWRRAOA-CNRBYNHBSA-N 489.569 3.101 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Br)cc1Cl)N1C(=O)c2ccccc2C1=O 15608033 WPQBZMWJHKAGQE-INIZCTEOSA-N 499.770 3.141 0 40 JGAB Cn1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839101 WGVIWMDKDRCLJB-UHFFFAOYSA-N 479.943 3.426 0 40 JGAB COc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16845533 RLONCGMDBHTCSO-UHFFFAOYSA-N 471.604 3.198 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccccc1C(F)(F)F)NCc1ccccc1 17179209 OTIVIKSOSAQBLL-UHFFFAOYSA-N 478.496 3.441 0 40 JGAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O 19856933 YRLGDLDJSBQMAR-UHFFFAOYSA-N 459.549 3.136 0 40 JGAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1OC 20035791 GVYHAHDCMHCLSJ-ZDUSSCGKSA-N 471.373 3.110 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCCC3=O)cc2)S(C)(=O)=O)cc1Cl 20050058 VXLKGPMEOQJFDA-AWEZNQCLSA-N 465.959 3.269 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1cccs1 20559049 XTLDUNNLEHIMHW-HXUWFJFHSA-N 460.987 3.395 0 40 JGAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)c1cc(C)n([C@@H]3CCS(=O)(=O)C3)c1C)CCCC2 21373247 PATAWHQIHZIBBB-MRXNPFEDSA-N 492.619 3.403 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H](c1cccs1)N1CCN(C)CC1 22875310 YDHCPPARWKBLFY-KSSFIOAISA-N 458.447 3.166 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 23907714 FVUMDXIDTPYPTG-JOCHJYFZSA-N 465.525 3.113 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 24808532 DQHGGFHRZQYQOZ-HXUWFJFHSA-N 496.555 3.301 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 28207316 MZSPYXLAMWQTAC-UHFFFAOYSA-N 493.629 3.250 0 40 JGAB Cc1ccc(-c2csc3ncn(CCC(=O)N4CCC(c5nncn5C)CC4)c(=O)c23)cc1 30584203 OMMGLFCUZVNHQH-UHFFFAOYSA-N 462.579 3.358 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)cc1 35425081 FEDNRFYPWKGUCQ-UHFFFAOYSA-N 469.457 3.262 0 40 JGAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)N3CCCC[C@@H]3C)c12 39556775 ZNKYPPGXPMGGAY-WBRURWICSA-N 496.633 3.178 0 40 JGAB CCOc1ccc(-n2ccn3c(S[C@@H](C)C(=O)Nc4cc(OC)cc(OC)c4)nnc3c2=O)cc1 46047936 ZSOAXZIGYAMWES-HNNXBMFYSA-N 495.561 3.415 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 59475219 FRXHTKRHAJVKMJ-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1cccc(OC)c1 66088626 MEQJEXAPPSMPHI-KRWDZBQOSA-N 484.530 3.309 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 95482730 YVJLMBZWDDLOBM-BQJUDKOJSA-N 466.921 3.352 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(Br)cc1 101387169 RHORIRFNDYPCRX-HZPDHXFCSA-N 462.691 3.034 0 40 JGAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1 101484028 BTSDTKSPMCFTON-DYQZNNLLSA-N 471.623 3.153 0 40 JGAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3cnn(Cc4ccccc4)c3)cc2)c1C 105254233 PVPKISJFBYODHA-XTCLZLMSSA-N 451.508 3.011 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222417549 XGTWNBPKRSZJDC-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222876775 UVDRLHKEPTWBSC-JOCHJYFZSA-N 493.629 3.396 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223233144 JSQIHFJROAXROZ-HSZRJFAPSA-N 485.581 3.153 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c1 223704741 VHEOQEOWAZYJCO-CYBMUJFWSA-N 486.974 3.018 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOCc1ccccc1)CN2S(=O)(=O)c1ccccc1 224496085 MMLNXEMMCDUWPH-XMMPIXPASA-N 466.559 3.284 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(F)cc1F 224527725 KTFAWHXZCWZWKI-UHFFFAOYSA-N 451.539 3.033 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224988572 BELHYASOXOMZGQ-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCc1ccc(Cl)cc1 225095790 DRTXBMZVDZWVOF-UHFFFAOYSA-N 450.988 3.425 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225178410 QLYBMIMZPWWEGC-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 225202098 MGBJOLZABGWYLX-GOSISDBHSA-N 465.575 3.292 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CN2CCN(C(C)=O)C[C@@H](Cc3cccc4cccnc34)C2)cc1 257247149 IXSBUXVVACYJNA-NRFANRHFSA-N 473.577 3.155 0 40 JGAB Cc1cc(C(=O)N2CCC[C@]3(CC2)CN(c2ccccc2)C(=O)CO3)nc(N2CCCCC2)n1 257302139 SBRIBWRMDUWAFU-SANMLTNESA-N 463.582 3.204 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260761333 TYFFDAJWAVFBSI-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260795015 OLYULHLPBSAYFR-HXUWFJFHSA-N 471.623 3.237 0 40 JGAB COc1cc(C(=O)N2CCN([C@H](CCC(=O)O)c3ccc(C)cc3)CC2)cc(OC)c1OC 408606661 JPHDLSRJUXKUAJ-HXUWFJFHSA-N 456.539 3.385 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2Cl)c1C 408610479 REIKODSOPXFEEH-UHFFFAOYSA-N 466.003 3.210 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408652391 CMBMQLFJYUGAGQ-JNNFVMNDSA-N 460.486 3.156 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)c1 408660452 LNFHKTPBXZRQEF-BEVDRBHNSA-N 480.517 3.425 0 40 JGAB NC(=O)C1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 408704303 LNVKVMDLHZYVMT-HSZRJFAPSA-N 457.983 3.452 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(N)=O)C1=O 409341789 FPYBIGIEGLIGRW-CAOOACKPSA-N 459.911 3.188 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc1 516553653 KNXZYRLCTFBTDZ-UHFFFAOYSA-N 473.533 3.274 0 40 JGAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)cnn2C)sc2c1CCCC2 694731 FLVOUWDIAPXMDN-UHFFFAOYSA-N 471.402 3.426 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N3CCc4ccccc43)cc2)cc1 3320195 BTYDMHJIFNLZLI-UHFFFAOYSA-N 494.569 3.331 0 40 JGAB CCOc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1 4166462 LITGADUNBPSQBJ-UHFFFAOYSA-N 480.517 3.152 0 40 JGAB O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 6529956 IEHGOGPJKBQFOJ-UHFFFAOYSA-N 452.515 3.125 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cc(C)ccc2C)cc1 6550507 YBPUHDGZAPIMBB-UUWRZZSWSA-N 483.634 3.391 0 40 JGAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NC(=O)c1ccc(OC(F)F)cc1 8668280 NBLZRMZPQWTPME-UHFFFAOYSA-N 493.422 3.101 0 40 JGAB COC(=O)C1CCN(C(=O)COc2cc3c(c4oc(=O)c5c(c24)CCC5)CCC(C)(C)O3)CC1 8764982 KOHBIGCDDDBASV-UHFFFAOYSA-N 469.534 3.176 0 40 JGAB biogenic Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2n1 8826039 KMRBFRCPOFTGLT-UHFFFAOYSA-N 467.576 3.391 0 40 JGAB O=C1Sc2c(S(=O)(=O)N3CCCCC3)cc(S(=O)(=O)N3CCCCC3)c3cccc1c23 8857558 FIGJSCYFASOSNI-UHFFFAOYSA-N 480.633 3.435 0 40 JGAB CC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2ccc(F)cc2)s/c1=C\C(=O)c1cccc(Cl)c1 9128336 ACPWPMUQWFIECU-JOWXAXDASA-N 472.969 3.109 0 40 JGAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c1 9210746 XHCHACWFMIBOIC-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB Cn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1n2CCCN1Cc1ccco1 9243605 OHPIJOJBVLTKKA-UHFFFAOYSA-N 460.321 3.255 0 40 JGAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(OC[C@H]5CCCO5)cc4)CC3)[nH]c(=O)c2c1C 9254831 NXYHECAQEOLCNY-HXUWFJFHSA-N 482.606 3.117 0 40 JGAB COc1ccc(CCNC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 9372943 GBUHQPPGDFWPFF-UHFFFAOYSA-N 494.997 3.039 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9466711 FZBZXKPLWOFWAP-IBGZPJMESA-N 485.635 3.256 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)no1 9517981 PXBHGJSLYJJWPO-AWEZNQCLSA-N 486.579 3.174 0 40 JGAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCC(=O)Nc1c(C)nn(C)c1C 9548958 RNLXJACFAFHBOQ-UHFFFAOYSA-N 472.549 3.326 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCC(=O)NCc2cccs2)c1 9561815 IJTQGHFXXIRYNR-UHFFFAOYSA-N 493.651 3.242 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)c(OCC)c1 9572700 MLPYDCVELJMDIB-UHFFFAOYSA-N 477.564 3.145 0 40 JGAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1 9578440 OHYJCZIMVKMIBG-UHFFFAOYSA-N 464.526 3.275 0 40 JGAB O=C(NCCC(=O)N1CCCC1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 9595163 BYLBUGDBJSLDJN-UHFFFAOYSA-N 453.923 3.022 0 40 JGAB O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc2cc(Br)ccc2oc1=O 9660831 OULNAZSZMNHWAM-UHFFFAOYSA-N 466.291 3.209 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCCC1 9671269 GRTWHIIKWVOKNW-UHFFFAOYSA-N 496.607 3.222 0 40 JGAB CCOc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973216 UBLFDGVOLOAGOI-HOTGVXAUSA-N 488.610 3.282 0 40 JGAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(OC(C)C)cc1 11906649 KFYPZTVWHWLECY-UHFFFAOYSA-N 454.570 3.213 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccccc2)cc1Cl 12472753 QTHWADPTMYHBPT-CYBMUJFWSA-N 471.970 3.138 0 40 JGAB Cc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 12691959 ONQMPGMKWQLAOC-MRXNPFEDSA-N 473.576 3.429 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](CC(C)C)N3CCOCC3)ccc2C)cc1 12738574 YHQLLFQNBABKRQ-JOCHJYFZSA-N 489.638 3.281 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](CC(C)C)N3CCOCC3)ccc2C)cc1 12738576 YHQLLFQNBABKRQ-QFIPXVFZSA-N 489.638 3.281 0 40 JGAB C[C@H]1CCc2c(sc3nc([C@@H](C)N4CCN(S(=O)(=O)c5ccccc5F)CC4)[nH]c(=O)c23)C1 12857672 KPAKNNGAQGSONR-LSDHHAIUSA-N 490.626 3.316 0 40 JGAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12896943 BBXMDDUWXUDMPU-UHFFFAOYSA-N 484.496 3.194 0 40 JGAB Cn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1[C@@H]1COc2ccccc2O1 13149656 KOLLCFOOPYOLQT-SFHVURJKSA-N 465.535 3.184 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCCc1ccccc1 13501591 SHGZKTQNROJDID-UHFFFAOYSA-N 454.527 3.393 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13508301 YNYLILFRBNSYGI-RUZDIDTESA-N 475.524 3.416 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508698 FJAVVZWLYICRJX-XMMPIXPASA-N 461.497 3.108 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1 13856997 NXTILTKONQHECS-KNKFLJJHSA-N 486.524 3.274 0 40 JGAB Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1 14960554 UMNYJPCGTIVVSZ-MZKUHISZSA-N 469.541 3.483 0 40 JGAB CN1C(=O)[C@@](O)([C@H]2C(=O)Nc3ccc(Br)cc32)c2cc(Br)ccc21 15016323 BBPZTHXKOLLWJO-PBHICJAKSA-N 452.102 3.112 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]([C@@H](C)O)N[C@@]12C(=O)Nc1ccc(Cl)cc12 15972886 ZXKMVIOQPIHHBP-KSRGVUPRSA-N 450.322 3.147 0 40 JGAB Cc1cc(NC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)ccc1Br 16199646 INEMZDIYNWGQCH-KRWDZBQOSA-N 450.358 3.459 0 40 JGAB Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 16741889 YCFSMQWQWPFLPB-GOEBONIOSA-N 476.620 3.116 0 40 JGAB C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 16821372 RAWKWRBYDWBSEH-VQIMIIECSA-N 462.641 3.441 0 40 JGAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 18217532 ROZGEHWEOFAEIT-UHFFFAOYSA-N 492.041 3.277 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1OC 20017102 RXRGCSVVFLNJGF-FQEVSTJZSA-N 460.596 3.346 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2ccnn2Cc2cc(Br)cs2)s1 21758958 GNYJORUKKFDMLO-UHFFFAOYSA-N 489.442 3.161 0 40 JGAB CCCNC(=O)CSc1nnc(SCC(=O)Nc2ccc3c(c2)OCCCO3)s1 22094090 MLTYQPFCOKTKQC-UHFFFAOYSA-N 454.599 3.049 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCN(Cc2ccncc2)CC1 22928825 HABGHMXNJARBIA-HSZRJFAPSA-N 465.602 3.138 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CCN(Cc3ccccc3)CC2)cc1 22929854 YOIXFPHUNDKIKN-XMMPIXPASA-N 482.654 3.318 0 40 JGAB Cc1c(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)cnn1-c1ccc(C(F)(F)F)cn1 23570416 WTDKDPFCPGUSGF-NRFANRHFSA-N 498.465 3.391 0 40 JGAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 24842507 WWBWSUVLZYUMLX-UHFFFAOYSA-N 473.576 3.304 0 40 JGAB COc1ccc(CN(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)C2CC2)cc1 27721131 CYIZBQSZOVTTHP-XMMPIXPASA-N 452.532 3.358 0 40 JGAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1CCCN1CCOCC1 32622242 AUGIHPIRLXQQJC-OAQYLSRUSA-N 454.910 3.420 0 40 JGAB CN(C)[C@@H](CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)c1ccccc1 32636330 PGCZOFPLHDFVKB-KRWDZBQOSA-N 456.637 3.385 0 40 JGAB O=C(Cn1c(=O)c(N2CCOCC2)nc2cc3c(cc21)OCCO3)Nc1ccccc1-c1ccccc1 32741508 QYMALAXRWQUZKX-UHFFFAOYSA-N 498.539 3.310 0 40 JGAB O=C(N[C@H]1COc2ccccc2C1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 32926544 XUUJKAKOBXZQOI-GOSISDBHSA-N 468.497 3.226 0 40 JGAB COc1ccc(CNC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(OC)cc2)C3)cc1 33331807 JWAMNCAPUSYYJW-UHFFFAOYSA-N 480.590 3.166 0 40 JGAB COC(=O)c1sccc1NC(=O)c1cc2c([nH]c1=O)C[C@H](c1ccc(OC)cc1)CC2=O 35506399 FUWQVJZDJHUUJY-ZDUSSCGKSA-N 452.488 3.397 0 40 JGAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2CCCN21 35851806 CBYCIUNVXOVRSS-MTXNFPGFSA-N 480.362 3.443 0 40 JGAB Cc1cccc(N2CCN(CC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2)c1C 36646464 IMUXWVLOVFHXMV-UHFFFAOYSA-N 458.609 3.077 0 40 JGAB COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccc(OC)c(OC)c5)n4ccn3n2)cc1 38487373 IWDQFSNILMRIBA-UHFFFAOYSA-N 486.532 3.319 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccc4ccccc4c3)C2)cc1 43759402 NDYPIVBISCDPDJ-OAQYLSRUSA-N 468.575 3.444 0 40 JGAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3ccc(F)cc3OCCO)cc2)cc1 48310820 RLIJCWBHDYPNCX-UHFFFAOYSA-N 481.523 3.074 0 40 JGAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(OC)c(OC)c3)c2c1=O 48988032 ILLJQTDSPOSLHZ-UHFFFAOYSA-N 462.506 3.167 0 40 JGAB O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc(Cl)c2Cl)CC1 49389257 DCSXSGOGQVAICH-UHFFFAOYSA-N 477.348 3.313 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357850 QWJBLWMEWPAKJL-LJQANCHMSA-N 459.521 3.488 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1 57493175 WZGMJKRMSIHHGX-UHFFFAOYSA-N 462.531 3.428 0 40 JGAB COc1ccc(CNC(=O)Cn2c(C(F)(F)F)nc3cc4c(cc32)OCCO4)cc1OC 64814343 DRHPIIHYHQDMEJ-UHFFFAOYSA-N 451.401 3.160 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1cccc(OC)c1 66089854 PQFDSMCWCUOEPZ-INIZCTEOSA-N 498.513 3.029 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287508 NLJRKMVCDKJLBL-VWLOTQADSA-N 478.593 3.305 0 40 JGAB CCCS(=O)(=O)Nc1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)c(F)cc1F 72271977 PRLGJKNQFFQJBL-UHFFFAOYSA-N 462.496 3.012 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 100078483 GPRZUDZLBAQJKJ-WBVHZDCISA-N 476.714 3.400 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]21 101352865 MPLMNLRFZMYJRB-QZTJIDSGSA-N 462.293 3.242 0 40 JGAB COc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccccc4OC)cnn32)c1 102820764 BOTRSGUMCGQQQL-GOSISDBHSA-N 450.451 3.145 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 108158518 WZLIUWLKPSGDKW-UHFFFAOYSA-N 473.558 3.305 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 138586472 CXLIBQGDRUNCDA-FXAWDEMLSA-N 452.507 3.027 0 40 JGAB CC(C)C[C@@H](C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 195529128 QIKOYFZJTMBLSG-JLVQQBGISA-N 452.551 3.262 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC 205708247 RIXQAQMWVGIKNO-LICLKQGHSA-N 451.497 3.015 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1F 223059398 MVZKAQRJNULVJV-YRNVUSSQSA-N 459.587 3.230 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223749059 PFNSODFEFTWIJD-IBGZPJMESA-N 497.617 3.087 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccc(C)c(C)c1 225178679 PBHIZHHZQKMKGA-UHFFFAOYSA-N 460.596 3.224 0 40 JGAB COc1ccc2c(c1)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)CC(C)(C)O2 225819770 HAJDSWHRGMJGAP-LJQANCHMSA-N 464.609 3.456 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2ccncn2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257204394 AUJMTGWMBSPSSZ-LUKWVAJMSA-N 486.494 3.307 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc(C(F)(F)F)c1 408624670 TUVWRNRZSLOJNR-QGZVFWFLSA-N 499.511 3.019 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1 408867448 KVUPQQZZRJFBCC-LVSKKATPSA-N 453.951 3.473 0 40 JGAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(O)c(OC)c3)c2=O)=N1 409033220 OAHOPZJENFGKSM-SQWSFHKJSA-N 484.961 3.166 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1OC 409057722 LWMYQCWNKCZEAA-TYDGBJDKSA-O 458.538 3.337 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@H]2c2ccc(Cl)cc2)cc1 409061153 WGUGYUSUVQZBJP-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 409122819 BQLLMKDCIONISC-MDWZMJQESA-N 475.748 3.006 0 40 JGAB Cc1ccccc1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409376806 BICJRPJZEIKVKM-UHFFFAOYSA-N 456.499 3.180 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 409389738 RQPXLTLZBWLTPO-UHFFFAOYSA-N 470.422 3.348 0 40 JGAB COC(=O)C[C@@H](c1ccc(Br)s1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418921 QIGIKJSQTVLNQT-ZDUSSCGKSA-N 466.357 3.347 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 925813 LJBONXGNXKFDIB-UHFFFAOYSA-N 481.560 3.477 0 40 JGAB O=C(O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1 1380662 LHIJHTCQZQKSAU-UHFFFAOYSA-N 454.430 3.174 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 1466877 NGTOBNXSTBPFDP-UBXANZILSA-N 450.585 3.439 0 40 JGAB O=C(CSc1nnc(Nc2ccccc2F)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 2620062 LUMQLJMYBXKKBO-UHFFFAOYSA-N 493.611 3.046 0 40 JGAB NC(=O)c1c(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)sc2c1CCC2 2623336 TYOMZNJNJPGQJD-UHFFFAOYSA-N 489.981 3.023 0 40 JGAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)cc1 4260278 AAOUPCUVIHJQTR-PZJWPPBQSA-N 457.530 3.298 0 40 JGAB biogenic,in-vitro O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8650171 HDZINSLYMUFYBW-UHFFFAOYSA-N 455.536 3.067 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccccc3F)ccc2OC)cc1 9444353 CLWUSVBEWUKZCS-UHFFFAOYSA-N 487.509 3.012 0 40 JGAB CSCC[C@H](c1nc2c3c(C)c(C)n(CCN(C)C)c3ncn2n1)N1C(=O)c2ccccc2C1=O 9530763 SJRXYKPRWKYPRU-LJQANCHMSA-N 491.621 3.348 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 9644425 LGTQNNSSGNKQTL-NSHDSACASA-N 468.988 3.485 0 40 JGAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCN(c2ccc(O)cc2)CC1 9711760 OOSVSJUBHAWXIO-UHFFFAOYSA-N 455.609 3.412 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1 9745548 BNUVDNUYGHRWSV-HXUWFJFHSA-N 473.595 3.000 0 40 JGAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 9819228 RORCJUZDNAVJDM-UHFFFAOYSA-N 472.517 3.175 0 40 JGAB CSCC[C@H](C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C)N1C(=O)c2ccccc2C1=O 9864410 MFSOQSBQJAOXFH-VWKPWSFCSA-N 466.559 3.314 0 40 JGAB CCc1ccc(NC(SCC(=O)N2CCCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974144 BIZLDPDKMXVHIS-HNNXBMFYSA-N 458.584 3.057 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc(OC)c1OC 10004017 ZWHBNEOFCCSZLV-UHFFFAOYSA-N 488.591 3.286 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10510570 FULMXIYDMWPFAR-UHFFFAOYSA-N 462.432 3.175 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10779316 PXUOFBPFUHPJBQ-NRFANRHFSA-N 478.014 3.064 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N 11807959 HNRTZNPQLGDHFN-UHFFFAOYSA-N 490.536 3.377 0 40 JGAB COc1ccccc1NC(=O)c1cnc(SCC(=O)Nc2nc3ccccc3s2)n(C)c1=O 12236941 AYKZRIIHFWVDDE-UHFFFAOYSA-N 481.559 3.382 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccc(C)cc3C)n2)cc1OC 12479185 RLTBZLXFKWSDSN-UHFFFAOYSA-N 494.596 3.170 0 40 JGAB O=C(CSc1nncn1-c1cccc(Cl)c1)N1CCN(CCOc2ccccc2)CC1 12558189 IXHWMIIZLKVHAI-UHFFFAOYSA-N 457.987 3.236 0 40 JGAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12559471 OEMYWBUJOUGYPO-UHFFFAOYSA-N 482.459 3.381 0 40 JGAB Cc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C)C(=O)NC1CCCC1 12701272 MUNHOQIPHHQMSB-QGZVFWFLSA-N 450.518 3.268 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2cccs2)c1 12711492 LARQWCLWZPODQO-QGZVFWFLSA-N 471.608 3.497 0 40 JGAB CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1S(=O)(=O)N1CCCCC1 12781024 FNRSETAFNAZNCD-UHFFFAOYSA-N 455.540 3.093 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(N2CCCC2=O)cc1 12927104 RBTJWEWJHNJVPT-UHFFFAOYSA-N 459.568 3.495 0 40 JGAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)OC)c1 12976460 RFWVQYWDOLLEDM-KOQPJMIYSA-N 468.550 3.406 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccc(C)cc2)NC(C)=O)CC1 13085020 NJZWADODBXVVPM-XMMPIXPASA-N 450.583 3.417 0 40 JGAB COc1cc(-c2nc(CC(=O)N3CCN(c4ccccn4)CC3)cs2)cc(OC)c1OC 13686881 LYYBQXAJHLBCFK-UHFFFAOYSA-N 454.552 3.122 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 13856928 LGVWVZTXOVQXJP-JWJNRCNHSA-N 458.514 3.489 0 40 JGAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CSc1nc(O)cc(=O)n1-c1ccccc1)CC2 13957290 HQVCZOAITORHHG-OAHLLOKOSA-N 467.547 3.193 0 40 JGAB biogenic CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)cc1 15858474 YAPSINRGDJQTQM-GFCCVEGCSA-N 450.900 3.082 0 40 JGAB Cc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 15859292 DSGVZSOQNHJEDB-UHFFFAOYSA-N 472.933 3.246 0 40 JGAB COc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 15898415 IYOFRIMTBFINGP-UHFFFAOYSA-N 489.775 3.384 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc4c(c3)OCO4)c12 16993067 PWRXRQGZNHIEHE-MRXNPFEDSA-N 494.529 3.018 0 40 JGAB Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 19941161 HMLIEVJOXFIONN-USXNREEHSA-N 489.613 3.466 0 40 JGAB Cc1cccc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12 20081621 UNPVNUMJJWMVAG-QHCPKHFHSA-N 458.566 3.247 0 40 JGAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC 20308260 ZFAJBDOITGRGGG-QHCPKHFHSA-N 478.545 3.386 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1N1CCCC1=O 20456983 MFPUMKOIJYIYCI-UHFFFAOYSA-N 483.512 3.352 0 40 JGAB Cc1ccccc1N(CC(=O)NCCCCCc1nc(-c2cccs2)no1)S(C)(=O)=O 21640000 SBJPXVCQHOMIQH-UHFFFAOYSA-N 462.597 3.402 0 40 JGAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 22364786 QPCKCKFCNBBVPD-AWEZNQCLSA-N 484.559 3.193 0 40 JGAB Cc1ccc(N2C(=O)N(CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)C(=O)[C@@H]2C)cc1 23844715 VUVNOSWIJHPZCT-KRWDZBQOSA-N 464.522 3.189 0 40 JGAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 24974032 OAQUILNGGFBTFG-QGZVFWFLSA-N 465.579 3.262 0 40 JGAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21)N1CCN(c2ccccc2)CC1 32615304 WROBQDADQCTWAD-UHFFFAOYSA-N 490.589 3.062 0 40 JGAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 32911906 OMOPEXSNSLAVGB-MRXNPFEDSA-N 493.832 3.385 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 35380021 XRJICMXMTIOPCU-KRWDZBQOSA-N 490.632 3.087 0 40 JGAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(C/C=C/c3ccccc3)CC1)cn2CC(=O)O 36370043 IUQKGSUMZZAQBW-AAHGLTIQSA-N 463.534 3.191 0 40 JGAB biogenic COc1ccc(CN2CCN(C(=O)c3cc(-c4ccc(C)cc4)[nH]n3)CC2)c(OC)c1OC 44838605 SSWFQBGAFDSEEK-UHFFFAOYSA-N 450.539 3.369 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1I 44884249 ODASBOVDOUISIQ-UHFFFAOYSA-N 483.331 3.272 0 40 JGAB CC(C)CCn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(O)=N2 49551605 PPWVLPXOBNNLSR-ZDUSSCGKSA-N 454.405 3.195 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)cc(F)c3)c2=O)c1 57426892 XPIXTTIQDDHLAA-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)cc1)CC(=O)N2c1cccc(OC)c1 66089773 HPUFYCPGGKWYQS-GOSISDBHSA-N 454.504 3.300 0 40 JGAB Cc1cc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237495 NEIRHVMWSAWZMA-UHFFFAOYSA-N 466.494 3.299 0 40 JGAB COc1ccc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc1 96336028 FXVOKOYTISHMBB-GCJKJVERSA-N 481.457 3.234 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)cc(F)c4n3C)cc2)C[C@@H](C)O1 100823706 SAYAWGYFXPJVBG-FJNJBNFUSA-N 481.546 3.057 0 40 JGAB O=C1[C@]2(Cl)[C@@]3(Cl)C4(OCCO4)[C@@]4(Cl)[C@]5(Cl)[C@@]3(Cl)[C@]1(Cl)[C@@]5(Cl)[C@@]24Cl 104078483 UZHUGHAQQNUABM-UKXRSFABSA-N 479.785 3.187 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C 108882909 NETGAKUFTPPERI-YJADQXIJSA-N 478.570 3.291 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222428193 STBLXVWPYHDZIX-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 223540210 BDGDBHLIMKNZGC-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224458785 DZJNJMUEEWTZDP-UHFFFAOYSA-N 466.972 3.364 0 40 JGAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224851639 FSCCKWZNNGMFGJ-LJQANCHMSA-N 459.612 3.152 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225024882 XXRBQJQEBIRPKY-LEWJYISDSA-N 473.639 3.401 0 40 JGAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225472465 PTFYWVBCPKTGJJ-NRFANRHFSA-N 473.639 3.483 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225791752 PRNDCHGEPDNSOU-UHFFFAOYSA-N 469.350 3.323 0 40 JGAB COc1ccccc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 225875585 LUVLBYBDYBAFGF-UHFFFAOYSA-N 452.945 3.272 0 40 JGAB CCOC(=O)[C@H](C(C)=O)[C@@]1([C@@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 248240501 BETVIWZAMOLWSA-AOJNWGRGSA-N 474.517 3.203 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2c(C)cc(C)cc2nc1O)C[C@H]1CCCO1 253500375 IIPOXJJHARQFLZ-KNQAVFIVSA-N 482.585 3.239 0 40 JGAB Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccccc1 257313611 UTIMUAGQGZAONA-UHFFFAOYSA-N 450.564 3.363 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC(C)C)S(C)(=O)=O 260705057 DZCXSPBLXLNUOS-HSZRJFAPSA-N 487.666 3.390 0 40 JGAB Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCN1CCC(F)CC1 263617665 OYDHABGIBKUMJF-UHFFFAOYSA-N 490.580 3.127 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2F)cc1 408613965 ZHDRUNPQYGQSPX-UHFFFAOYSA-N 482.537 3.159 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1 408658754 IPLZQCXBLURNJH-YCASGBEESA-N 460.486 3.386 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc(Cl)c1 408678857 IRDAYMZDGMPEII-IBGZPJMESA-N 494.013 3.434 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 408985646 OFWWZSCXGAXRAS-LXGKNYBDSA-N 490.581 3.481 0 40 JGAB O=C([C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 500678905 JDBMDPCKOWPHAW-PXNSSMCTSA-N 492.507 3.406 0 40 JGAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCCN4CCCC4=O)c3)C2)c1 585270828 DFLWQMDWWSXWPU-MHZLTWQESA-N 468.594 3.029 0 40 JGAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCN4CCNC4=O)cc3)CC2)c(C)c1 585271996 IEOBOUMBZNRYNQ-UHFFFAOYSA-N 453.583 3.113 0 40 JGAB O=C(NCCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584773 SBCVLLFEJJZGIE-UHFFFAOYSA-N 493.652 3.234 0 40 JGAB COc1ccc(NC(=O)c2ccc(-n3[nH]c(O)nc3=O)cc2)cc1NC(=O)C1CCCCC1 1627977234 JZMIJNBYQSNYIZ-UHFFFAOYSA-N 451.483 3.046 0 40 JGAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)n3nccc32)no1 1772596389 CNZNKICHCHKZCC-UHFFFAOYSA-N 456.453 3.418 0 40 JGAB O=C(CCC(=O)N1CCC2(CC=CCc3ccccc3OCCNC2=O)CC1)Nc1ccccn1 2037879633 IJLVBNVCNQPFPC-UHFFFAOYSA-N 476.577 3.107 0 40 JGAB CC(C)CCOC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2257820 USTACPDHPPMYGM-UHFFFAOYSA-N 453.524 3.006 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1 2616851 JCEOLWDWWAQMKL-UHFFFAOYSA-N 496.589 3.459 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1 2642454 CQWKDGYOQMZWJN-UHFFFAOYSA-N 476.518 3.360 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 3323500 CUEIRCBXIMXZKK-UHFFFAOYSA-N 495.586 3.321 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1 3358720 ULRRXVZHNNWJIM-RGEXLXHISA-N 476.551 3.151 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1 8674190 PGVMPOWHVIJEHW-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 8721830 OTZHHCZVNOUKBI-QFXXMJIKSA-N 495.601 3.245 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 8765459 MHAZTFARWFHSQS-UHFFFAOYSA-N 454.530 3.438 0 40 JGAB biogenic Cc1nc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8769383 KCFLAZAEGARQSK-CYBMUJFWSA-N 451.552 3.299 0 40 JGAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 8825532 LVUVZIJEYXJUMD-UHFFFAOYSA-N 463.446 3.274 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)cc1 9205949 OMFATPZZAAYCEF-SFHVURJKSA-N 466.563 3.214 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)c1 9339504 JRBVEJOEHQXNJH-UHFFFAOYSA-N 469.951 3.245 0 40 JGAB Nc1cc(C(=O)c2ccc(I)c(N)c2)ccc1I 9354912 XWPCMQGQDAXVNL-UHFFFAOYSA-N 464.044 3.291 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)c(OC)c1 9519303 SUUMJUVBJQGEEI-MRXNPFEDSA-N 475.549 3.058 0 40 JGAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)c1 9540759 XSKHLYKBIDFPGW-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB CN(Cc1ccsc1)C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9546630 VWJXOODNJCUJIS-UHFFFAOYSA-N 477.590 3.243 0 40 JGAB COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1OC 9590714 OWBMHDYSOTWNOL-UHFFFAOYSA-N 468.575 3.323 0 40 JGAB COc1ccc2c(c1)CCc1cc(C(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)sc1-2 9607062 KXRQYTRLYKISQY-PKOBYXMFSA-N 461.605 3.331 0 40 JGAB CCOc1c(Br)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC 9632015 NNHIAYUEGAVHOS-UHFFFAOYSA-N 499.383 3.130 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NC[C@@H]1COc2ccccc2O1 9729758 JFFRUCIMUWYGSC-HXUWFJFHSA-N 473.558 3.437 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)N1CCN(c2ccccc2Cl)CC1 9863388 YFLONHFWNHVMNG-UHFFFAOYSA-N 465.019 3.200 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9866368 IBARVBBEDSKIAO-UHFFFAOYSA-N 455.515 3.001 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c1 10264984 DHNNGIXAAZIKQK-ZBFHGGJFSA-N 455.536 3.290 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccc(C(F)(F)F)cc1 11964095 HCBYPFVONCBEMQ-UHFFFAOYSA-N 491.495 3.259 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 12552317 WDXBUDFZZYSMPV-NTCAYCPXSA-N 485.606 3.370 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CSc2nccc(=O)[nH]2)ccc1Cl 12563949 KULXIOOUBYBJAO-UHFFFAOYSA-N 478.983 3.369 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)o2)c1 12674767 CXURXIBUHJQONE-UHFFFAOYSA-N 466.441 3.221 0 40 JGAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 12709952 HKVLGTVCLFNGHS-UHFFFAOYSA-N 454.502 3.424 0 40 JGAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(I)cc1 12781890 FOCZLNYQBFACAU-ACCUITESSA-N 456.305 3.210 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@]34C=C[C@H]2O4)c1 12895105 BWMLNTZNMVKVKI-CBUXHAPBSA-N 485.540 3.308 0 40 JGAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)C1 12920989 IRBYPKCJFVQURI-IBGZPJMESA-N 468.513 3.170 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1F 12938238 OLUOCQSXAJKRTO-OAHLLOKOSA-N 480.533 3.404 0 40 JGAB Cc1ccc2nc(COC(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)cc(=O)n2c1 13101635 HDSRGNBFLUYLMP-UHFFFAOYSA-N 497.960 3.492 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)ccc1Cl 13113057 FHEKHWPOEBHAJH-HNNXBMFYSA-N 461.975 3.442 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13121469 FDEMNGOCWCSYTC-UHFFFAOYSA-N 456.486 3.431 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 13129567 ADTOKVBCVOWKDO-UHFFFAOYSA-N 470.347 3.167 0 40 JGAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(CCCN2CCOCC2)C4)cc1OC 13690635 ZUVYEDQGGJSOLW-UHFFFAOYSA-N 466.534 3.351 0 40 JGAB biogenic O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 14170636 XPIDZSIGROHYBG-UHFFFAOYSA-N 492.439 3.284 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16032562 VHRVRCNNHQEDOV-UAKAABGRSA-N 480.362 3.497 0 40 JGAB biogenic O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 16474838 JOTKJFFANXUTKV-UHFFFAOYSA-N 492.041 3.254 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2OC)C(C)C)c1 16757204 BBQBAPGZQLEOKJ-ZHRRBRCNSA-N 472.538 3.346 0 40 JGAB COc1ccc(-c2nn3c(SCC(=O)Nc4cccc(Cl)c4C)nnc3[nH]c2=O)cc1 16838810 WDEAFZRODJMYHF-UHFFFAOYSA-N 456.915 3.181 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2SC(NC3CCCCC3)=C(C(N)=O)C2=N)sc2c1CCCC2 17777920 AJRMZGJRUZQQIJ-KRWDZBQOSA-N 476.624 3.106 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 19856795 KFAHIYVIFJMYNL-UHFFFAOYSA-N 480.583 3.079 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 19856840 QYICPDXDIDUJKE-UHFFFAOYSA-N 494.610 3.229 0 40 JGAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1oc2ccccc2c1CSc1ncn[nH]1 22184939 GRKVGVUSPDJJLA-UHFFFAOYSA-N 452.521 3.413 0 40 JGAB COc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22229257 VYHKESMLXKPMRC-UHFFFAOYSA-N 494.013 3.257 0 40 JGAB Cc1cc2cc(CN(CCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C 22928373 IITYDHOADFQDAM-DEOSSOPVSA-N 495.672 3.418 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 23183685 UQVGIYDBMMUGOK-KRWDZBQOSA-N 493.541 3.453 0 40 JGAB COc1ccc(C[C@H](NC(=O)C2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(OC)cc2)cc1 23865949 VDHAIFUPLKWXFX-DHLKQENFSA-N 486.634 3.003 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N(C)Cc2ccccc2N2CCOCC2)cc1 24191775 FZAAGJWNRJKAPP-UHFFFAOYSA-N 473.639 3.145 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 24573188 HTABDFWDAAHPME-UBWSOHEKSA-N 461.606 3.437 0 40 JGAB COc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 26912375 JJEXPPZTSJPABW-QFBILLFUSA-N 474.579 3.253 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc3c(c2)CCN3C(C)=O)c1 28841840 NHNVGEUTZICRKF-UHFFFAOYSA-N 481.530 3.363 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1Cl 30752621 BRXIQCVPRQQNRL-UHFFFAOYSA-N 480.955 3.160 0 40 JGAB CSc1nc(C)c(CCC(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1 32776336 BNSJXQDBELWGTA-OAHLLOKOSA-N 456.568 3.444 0 40 JGAB CC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1Cl 32922371 NWHHYBNRXNZQLY-HNNXBMFYSA-N 454.813 3.411 0 40 JGAB CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287525 GVUOIVPXLWKHKN-UHFFFAOYSA-N 454.527 3.464 0 40 JGAB Cc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 33939870 WCWRCTTZBWSDBP-VFXYEVCBSA-N 499.611 3.415 0 40 JGAB Cc1cccc(C)c1NC(=O)COc1ccc(Br)cc1[C@H]1CC(=O)N=C2NC=NN21 38261714 GDJSGRZMLDKUAF-MRXNPFEDSA-N 470.327 3.259 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1 38487386 VBCWKAMNJDBKRA-UHFFFAOYSA-N 490.907 3.280 0 40 JGAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)nc2s1 41077381 ODLBYYUVIWCQBS-UHFFFAOYSA-N 463.538 3.224 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414987 VLUHJWJXYPETQM-NRFANRHFSA-N 458.921 3.082 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1OC 57473283 MCHZRSLXEIXQKW-UHFFFAOYSA-N 465.531 3.123 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)Oc3cc(C)ccc32)cc1 64986426 PYTBABLSYHVYRF-DEOSSOPVSA-N 496.541 3.370 0 40 JGAB COc1ccccc1-n1ccn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1=O 67256300 BRLPRFDPFHRNSJ-UHFFFAOYSA-N 453.804 3.319 0 40 JGAB CSc1nc2cc(C)n(CC(=O)N3CCN(c4ccccc4F)CC3)c2c(=O)n1CC(C)C 67320065 BYUHQBDSLZXKBD-UHFFFAOYSA-N 471.602 3.372 0 40 JGAB COc1ccc(C(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 70666522 DYRQISSXCCDWEW-UHFFFAOYSA-N 465.502 3.486 0 40 JGAB biogenic Cn1cc(/C=C2/N=C(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4F)cc3)OC2=O)cn1 96892195 GISGKXFISJDQOM-CAOOACKPSA-N 460.874 3.358 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2c(OC)cccc2OC)sc2cc(C(=O)OCC)ccc21 100877232 ZXGBJDGTZKNNJC-VHXPQNKSSA-N 472.519 3.201 0 40 JGAB COc1ccc(C2=NN(c3ccccc3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]23)cc1 103519371 UYUXISBWODJUMD-ISKFKSNPSA-N 455.470 3.403 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]23)cc1 170612535 AWSYITBJHBBDFI-VMTNDDMJSA-N 484.599 3.083 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223008204 LEAUEJDRDHXUKW-NRFANRHFSA-N 477.602 3.234 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223174346 REEQSVDGMNKNDK-AWEZNQCLSA-N 498.386 3.423 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)O)cc1 223664780 XHDMIPWDRHIWGR-NHCUHLMSSA-N 450.520 3.106 0 40 JGAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 223695818 GXAGPYZWBGDYSJ-UHFFFAOYSA-N 469.401 3.363 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224194461 QPTJKCWIMXKMRM-OAQYLSRUSA-N 459.612 3.013 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1 224542131 ARMFQKYXBYLKCX-UHFFFAOYSA-N 479.602 3.031 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224719508 LDUQRTDLMDDQIG-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1 224797309 ZGAUIBFBGMWNFV-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)Cc1ccccc1Cl 224803321 CBYWXGCZWLOIJG-UHFFFAOYSA-N 450.004 3.014 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Br)cc1F 224893864 JIHMGIYSITUIGZ-UHFFFAOYSA-N 487.391 3.467 0 40 JGAB COc1ccc([C@H](CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)NS(C)(=O)=O)cc1 225954127 REJCYNVDMUADAK-NRFANRHFSA-N 491.013 3.496 0 40 JGAB O=C(C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1ccccc1)N1CCCCC1 257218018 DBNYLNJHJDHOEK-GMAHTHKFSA-N 455.599 3.088 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)cc1 257290038 QBHCMGWFWPMMPX-HHHXNRCGSA-N 499.677 3.263 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C)Oc3cc(C)ccc32)cc1 260848583 NHVYNTLQLLNUHA-RUZDIDTESA-N 496.585 3.464 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260880279 BZJNMNHEVHGOQE-PMACEKPBSA-N 489.638 3.102 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCC(C(=O)O)(c3ccccc3)CC2)sc(C(C)=O)c1C 408545938 CBUAAIYFRLFOAO-UHFFFAOYSA-N 472.563 3.493 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NC[C@@H]1CCCO1 408559084 UHOUOECMYIASAY-HNNXBMFYSA-N 459.351 3.468 0 40 JGAB CC(C)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 408604119 SPDDQCYYDAIEHY-LICLKQGHSA-N 483.384 3.379 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408650801 CAATYYOTNRHNOW-LJQANCHMSA-N 465.550 3.276 0 40 JGAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408673695 XPCIIMAWXIOAKX-DZFGPLHGSA-N 474.513 3.499 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1 408677305 BMCADHMLAWBMCC-IBGZPJMESA-N 494.013 3.434 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@@H]2C1 408682964 LZTDFMJLKGLPCE-IFMALSPDSA-N 473.529 3.257 0 40 JGAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4F)C3)n2)cc1 505900593 GLIMZLQDOVYHHE-ZDUSSCGKSA-N 477.514 3.483 0 40 JGAB CC[C@H](C)[C@@H](C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O 575443980 ICDZMTQJVOYHHK-CYFREDJKSA-N 451.567 3.407 0 40 JGAB COc1ccccc1CN1CCCCCc2cc(C(=O)N(C)C)ccc2OC[C@@H](O)[C@@H](O)CC1 1615117181 AJDSSCUNCBWFLX-BJKOFHAPSA-N 470.610 3.116 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3cccc(C)n3)CCOc3ccccc3C(=O)N[C@H]2C1 2037978426 VTKAKOPIFWIAAN-RDGATRHJSA-N 464.610 3.422 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1cccs1 635037 HFMBKZQTBQFDDR-FNGUVFISSA-N 484.599 3.267 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 641849 RPUSTWRCUKSSNI-HVQRGMKJSA-N 493.585 3.000 0 40 JGAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 1373579 ABQDODALVARBBP-UHFFFAOYSA-N 474.565 3.205 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)c2ccc(F)cc2)cc1OC 2396354 UPOLRNUHDJBDET-GUXCAODWSA-N 462.543 3.343 0 40 JGAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 2638471 QHRDYJNYOFXDQZ-UHFFFAOYSA-N 470.503 3.131 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(CCS(=O)(=O)Oc4ccccc4)C3=O)ccc2c1 2701323 OIMYMBAJQDJWFY-QHCPKHFHSA-N 454.504 3.024 0 40 JGAB Cc1nn([C@@H](C)C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCC4)cc1Br 2777909 ZFHWSBKUNGZSLK-JTQLQIEISA-N 450.362 3.244 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)NCCc2ccc(Cl)cc2Cl)n1N 3291604 FMCDCAJDHYHALZ-UHFFFAOYSA-N 452.367 3.425 0 40 JGAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 4383509 VEBVMASZCZIREK-TUSQITKMSA-N 480.561 3.340 0 40 JGAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 8747644 UWZFRZIFKQPVQZ-INIZCTEOSA-N 451.552 3.203 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8833791 IHNFRJIPKXHTMR-UBXANZILSA-N 468.962 3.460 0 40 JGAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8868632 WAGZHQYGNQJXFI-CQSZACIVSA-N 455.989 3.080 0 40 JGAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)ccc2o1 9221357 FZCJVLVOCGDRGF-UHFFFAOYSA-N 470.551 3.010 0 40 JGAB CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1 9222156 ZEEAUEGSBVSUDH-UHFFFAOYSA-N 462.307 3.399 0 40 JGAB COc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 9245606 UBWDPPJHDJUSCY-UHFFFAOYSA-N 472.494 3.108 0 40 JGAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3nnc(C)s3)s2)cc1OC 9324817 ZXFXUYSIQYPKEN-UHFFFAOYSA-N 467.558 3.090 0 40 JGAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2nc(-c3ccc(CNC(C)=O)cc3)cs2)C1=O 9365315 AAXOLUJJXYPGAC-UHFFFAOYSA-N 471.583 3.276 0 40 JGAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9427734 JRABLAHZUYSUTG-UHFFFAOYSA-N 484.534 3.325 0 40 JGAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9444969 NTUZEPGBFIFGDK-GGAORHGYSA-N 486.663 3.021 0 40 JGAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1 9516581 SKSOZJDFOQCEPY-UHFFFAOYSA-N 470.522 3.451 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9580203 LCNXSIFAILWCLX-UHFFFAOYSA-N 463.625 3.091 0 40 JGAB Cc1ccc(NC(=O)NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1 9595079 NIRWKFXEUXFPII-UHFFFAOYSA-N 452.511 3.031 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(Cl)cc1N 9663979 NYDLXJXFCYPGQN-UHFFFAOYSA-N 477.945 3.352 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 9665352 IMKIKNHMEDSJIB-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccc5c(c4)OCO5)cc32)cc1 9739263 KRQLPFDDUOPCIA-UHFFFAOYSA-N 493.541 3.442 0 40 JGAB COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9748922 OTCBNBDANZLRMH-HXUWFJFHSA-N 473.595 3.000 0 40 JGAB Cc1ccccc1-n1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1N1CCOCC1 9863616 XNSKZYZAXSVTDO-JOCHJYFZSA-N 479.606 3.105 0 40 JGAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9873400 KHHKDSSWXCEIJN-LBPRGKRZSA-N 465.373 3.300 0 40 JGAB Cc1c(NC(=O)Cc2csc(NC(=O)c3cccs3)n2)c(=O)n(-c2ccccc2)n1C 10029472 UTQKBDMSVLHTTH-UHFFFAOYSA-N 453.549 3.436 0 40 JGAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 10109552 IIEMOSQJXAGGQI-OAQYLSRUSA-N 461.584 3.455 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCC5)CC2)c1 10999861 HTMDRBMSEYZDTA-UHFFFAOYSA-N 456.593 3.202 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1F 12544831 SVFLNDPAVSBBLI-UHFFFAOYSA-N 472.494 3.336 0 40 JGAB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 12659109 SIRRXTGEADRPMY-DOEAPDTESA-N 495.664 3.471 0 40 JGAB COc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCOCC2)cc1 12685016 YHWAICAXSIAXCD-SANMLTNESA-N 498.583 3.257 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12716258 VTFUHCWTKMSOHA-HXUWFJFHSA-N 466.498 3.112 0 40 JGAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2OC)N2CCCC2)C(C)C)cc1 12746536 NIWDCNPGURNOKU-LADGPHEKSA-N 453.583 3.412 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(F)cc3c2OCOC3)ccc1OC 12812793 XRJVYMNYAIFTCV-UHFFFAOYSA-N 453.488 3.088 0 40 JGAB CSc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12980664 KJVFEYJULIVGPE-QGZVFWFLSA-N 459.637 3.231 0 40 JGAB COc1ccccc1N1CCN([C@H](c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505182 LKYQLIGTZXBFED-AREMUKBSSA-N 484.560 3.370 0 40 JGAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc(CCO)cc1 13718421 LUMYUEYRKGTEMX-UHFFFAOYSA-N 451.957 3.313 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1COc1ccccc1 15537406 FPAMBDZPZOQEPP-UHFFFAOYSA-N 466.559 3.217 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 16013425 XUMGYZOJSRZCLJ-NLJXWPIHSA-N 469.516 3.032 0 40 JGAB COc1cc(Br)c(/C=C2\N=C(c3ccc(NC(=O)c4nc[nH]n4)cc3)OC2=O)cc1OC 16194815 YWOSYEXTKSOPPZ-CHHVJCJISA-N 498.293 3.181 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccc(-c2ccccc2F)o1 24602264 TWCWQZPRAYEHRB-UHFFFAOYSA-N 487.553 3.339 0 40 JGAB O=C(NCCc1nnc2ccccn12)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 25046070 TXQZCNJVTSJRMZ-UHFFFAOYSA-N 452.868 3.372 0 40 JGAB Cc1c(N2C[C@@](O)(c3ccc(Br)cc3)[N+]3=C2CCC3)c(=O)n(-c2ccccc2)n1C 27525048 BTJUCOAOWPXJEY-HSZRJFAPSA-N 468.375 3.117 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C 30595678 AHFAYZAGVXOXIG-HNNXBMFYSA-N 485.528 3.431 0 40 JGAB CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21 32615631 BYRBDYPWZGITJK-UHFFFAOYSA-N 497.602 3.456 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2ccc(C)cc2C)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32639968 QKDJHKIXGLYDNH-MJGOQNOKSA-N 459.593 3.026 0 40 JGAB C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(NC(=O)OC(C)(C)C)CC1 32936867 LGWFHVZYGJKJGZ-ZDUSSCGKSA-N 470.492 3.368 0 40 JGAB O=C(NCCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1 32937310 QWWIMTWKGSYJIF-UHFFFAOYSA-N 459.218 3.494 0 40 JGAB CCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(OC)c(Cl)c3)ncn2)CC1 33312120 FQPZHTLYQVUEKZ-UHFFFAOYSA-N 463.991 3.222 0 40 JGAB O=C(CN1CCN(C(=O)c2c[nH]nc2-c2ccccc2)CC1)Nc1ccccc1C(F)(F)F 35300959 NRNPNTLAKVMDHB-UHFFFAOYSA-N 457.456 3.492 0 40 JGAB COc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1 35447037 DBQSWQZQNZTVSC-UHFFFAOYSA-N 490.589 3.485 0 40 JGAB COc1ccc(C(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3sccc32)cc1OC 57486217 KLRWKZFEBUFEQH-UHFFFAOYSA-N 450.516 3.482 0 40 JGAB O=C(CN1CCN(C(=O)NCc2cccnc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 89794027 RDVPFRCEDRTVBI-UHFFFAOYSA-N 455.868 3.220 0 40 JGAB NS(=O)(=O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccc(F)cc2)cc1 95546764 ZDLKCWCGRHWWAV-ROMGYVFFSA-N 453.451 3.410 0 40 JGAB CN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1 96536598 JQPCEYRPWWJSDW-WPYKKVEZSA-N 490.526 3.377 0 40 JGAB biogenic,in-vitro CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 100619789 WCWOYQATKZVPKI-FQEVSTJZSA-N 486.366 3.023 0 40 JGAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccccc1Cl 102988125 XTVYUTFSYRTZNI-QFIPXVFZSA-N 483.977 3.132 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222956729 TXAOEBRYFPKUBG-GOSISDBHSA-N 485.581 3.298 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc(Cl)cn2)N1CCN1CCOCC1 223155363 ATMWBZPWOUFOEA-VXKWHMMOSA-N 469.014 3.225 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)ccc1Cl 223390044 KNAAJHHKLINVSZ-SFHVURJKSA-N 454.932 3.319 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224001356 NBNBEEQFNKAORV-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224300034 KDJNLLPRXIFTOG-INIZCTEOSA-N 499.555 3.059 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 225436903 NWEYBDRAYZQDAF-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225493949 SJWJIIFLIQATGQ-HNNXBMFYSA-N 461.356 3.316 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225756667 AYCPGLYCWSWYBF-AUSIDOKSSA-N 489.638 3.183 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408652551 DINCVIPFYNFSMA-MISYRCLQSA-N 474.513 3.418 0 40 JGAB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccccc2Cl)cc1 408657569 ILQILPRLXDJQAT-OLHNWFDHSA-N 454.862 3.483 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Br)c1ccc2c(c1)OCO2 408703789 HDFUHBGSZVKWIP-UHFFFAOYSA-N 455.330 3.363 0 40 JGAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)o2)cc1 667495 QFRPMDFILAVHNG-UHFFFAOYSA-N 482.562 3.414 0 40 JGAB Cc1cc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]c2cc1C 1335261 NUDHSOCDMPRPGD-FQEVSTJZSA-N 476.982 3.405 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2436191 LMLCHHOVDIOMBV-SFHVURJKSA-N 457.792 3.306 0 40 JGAB CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 3219365 CMYWEORDDJFKSW-UHFFFAOYSA-N 493.632 3.447 0 40 JGAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(I)cc1 3282649 VBLFODAQGGOSIS-UHFFFAOYSA-N 451.293 3.306 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 4092438 ORUPLHGKCANMRZ-HSZRJFAPSA-N 458.474 3.088 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 6905428 ODGOKMLYPVTTLV-UHFFFAOYSA-N 488.566 3.357 0 40 JGAB Cc1cc(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1C1CC1 9284178 PMIGSEKTKNNHKT-UHFFFAOYSA-N 455.584 3.053 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)NCc1ccco1 9390414 JHFIBMLAFWAFCF-UHFFFAOYSA-N 465.293 3.322 0 40 JGAB O=C(CSc1nnc(-c2ccco2)o1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9477890 UPOSXBVIEPXRFM-UHFFFAOYSA-N 468.944 3.498 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9516133 XZPYVVPPPOFLHM-GOSISDBHSA-N 462.593 3.284 0 40 JGAB Cc1ccc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1NC(=O)c1ccco1 9578980 XSGHBBOTOMSRNT-LJQANCHMSA-N 484.578 3.285 0 40 JGAB Cc1ccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1 9588136 UUOKTWIMWLULSR-UHFFFAOYSA-N 455.536 3.075 0 40 JGAB CCc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973697 DUUWGFACKZHDPV-IYBDPMFKSA-N 472.611 3.446 0 40 JGAB COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2)c1 9973975 AVWVPZSBEOGDPS-YADHBBJMSA-N 493.468 3.178 0 40 JGAB O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 10032368 YRNKHVPDKGEGCI-UHFFFAOYSA-N 482.002 3.163 0 40 JGAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 10450037 FNOXVARNYMECAJ-UHFFFAOYSA-N 480.428 3.247 0 40 JGAB COc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c(c2=O)SCC3)cc1OC 12140669 CZMZFGBRHRJSKP-UHFFFAOYSA-N 461.609 3.249 0 40 JGAB O=C(NCCOc1ccccc1F)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12522237 OVOUZRZKLVFYQV-UHFFFAOYSA-N 483.565 3.145 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 12541795 TVCVPPNRISLJTA-OYRHEFFESA-N 497.573 3.084 0 40 JGAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2cccc(C)c2C)CC1 12649350 WFJIZAJACJIFNZ-JOCHJYFZSA-N 455.624 3.269 0 40 JGAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)C2=O 12752779 QGALEBYECFJLBN-UHFFFAOYSA-N 492.642 3.101 0 40 JGAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 12763057 VNHYNBPPYYCVLV-UHFFFAOYSA-N 471.501 3.234 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Oc1ccc(I)cc1 12799493 ZNZUDYIHMHBJMN-CYBMUJFWSA-N 488.347 3.256 0 40 JGAB Cc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12866760 OVAPCOPZLXEART-UHFFFAOYSA-N 456.543 3.418 0 40 JGAB COc1ccc(CNC(=O)[C@@H](NC(=O)N2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc1 12894330 TUOPMTVCAUZSBZ-QHCPKHFHSA-N 455.555 3.121 0 40 JGAB biogenic CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCC2)c1 12927778 CRDVJCISQQNWNV-UHFFFAOYSA-N 495.548 3.295 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12975836 WEQZDHFZOPNERL-UHFFFAOYSA-N 492.619 3.440 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12979322 ZKKXGSPNAKYZAV-OAHLLOKOSA-N 457.379 3.435 0 40 JGAB CN(Cc1cccc(F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12997527 PDHTVPXPCPENDJ-UHFFFAOYSA-N 462.543 3.046 0 40 JGAB C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)c(Cl)c1 13016274 IDRZUJWOQWFFHM-GFCCVEGCSA-N 463.408 3.496 0 40 JGAB O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 13062817 HTQBPEJOZTYUJD-UHFFFAOYSA-N 458.945 3.014 0 40 JGAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 13126674 ZLXJGFKMIGOLMQ-RUZDIDTESA-N 478.480 3.145 0 40 JGAB O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13150839 WLRVCSPSAIBMLI-REWPJTCUSA-N 484.622 3.071 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 13165154 KXDSDSRTXJXXFC-VXKWHMMOSA-N 472.501 3.129 0 40 JGAB COc1ccc2cc(CN(CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498754 AHOKOYNDHFIXIL-QFIPXVFZSA-N 454.575 3.220 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc(CN3CCOCC3)nc3ccccc23)cc1 14245036 APIHABLTGQBJLJ-QGZVFWFLSA-N 452.580 3.268 0 40 JGAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 15545269 IEDJRLLQNYGGBD-UHFFFAOYSA-N 486.903 3.033 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)ccc21 16132093 LCZQFXXRWAEPBI-CYBMUJFWSA-N 490.965 3.118 0 40 JGAB COC(=O)c1cc2cc(NC(=O)CN(Cc3ccc(F)cc3)S(C)(=O)=O)ccc2s1 20015369 KBZPIWIDDPTDMM-UHFFFAOYSA-N 450.513 3.227 0 40 JGAB CC(C)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N[C@@H]1CCS(=O)(=O)C1 20746123 KHAUTTCLAJJPLI-LJQANCHMSA-N 469.559 3.483 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 22233182 AZGCIWWTFXEJAH-UHFFFAOYSA-N 487.965 3.423 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(CC(=O)c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108709 JOGQRAFXYLSWLF-UHFFFAOYSA-N 483.572 3.360 0 40 JGAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(CC(=O)NC2CC2)CC1 24988185 MEPWXQAHQZVVKD-SDNWHVSQSA-N 499.615 3.043 0 40 JGAB CC(C)Nc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C(=O)NCCN1CCOCC1 25194302 DCGTYBOAEFTJGE-UHFFFAOYSA-N 450.992 3.097 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 26117530 XFRDYDIGIXOEPE-INIZCTEOSA-N 491.635 3.210 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCSc2ccc(C)cc2)CC1 32740646 CAGYFFQMUUMKKI-UHFFFAOYSA-N 476.620 3.091 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)cs2)cc1 32916413 UELGEOLBNLEOBY-UHFFFAOYSA-N 465.622 3.319 0 40 JGAB C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O 33591921 IGZYDMULJOJKTG-MFVBVHDHSA-N 481.368 3.298 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc4cccnc34)c2)CC1 35334183 HDJLEGAZQNMDOQ-UHFFFAOYSA-N 458.971 3.467 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)c(OC)c1 35425093 INBQINJBHQRBDR-UHFFFAOYSA-N 471.473 3.492 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@H](CN2CCc3ccccc3C2)C(C)(C)C)cc1 40146931 BPVKCZTXGHFKMV-WMZHIEFXSA-N 457.640 3.251 0 40 JGAB O=C(Nc1cc2[nH]c(=O)[nH]c2cc1Br)c1cccc(I)c1 42270719 KAYSVXUBCLTOBW-UHFFFAOYSA-N 458.053 3.476 0 40 JGAB COc1cc(Br)c(S(=O)(=O)NC(C)(C)c2ccc3c(c2)OCO3)cc1OC 58137758 WOMBGOSAWCKWFC-UHFFFAOYSA-N 458.330 3.409 0 40 JGAB CCCn1cc(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337819 ZYKITRUDXNRMIM-UHFFFAOYSA-N 494.061 3.330 0 40 JGAB COc1ccc([C@@H](NCC(=O)NCCNC(=O)CN[C@@H](c2ccc(OC)cc2)C(C)C)C(C)C)cc1 95939045 MXDZFCKKFLSGSU-HNRBIFIRSA-N 498.668 3.210 0 40 JGAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1 95947096 MVPXWAGFWPSETJ-MSOLQXFVSA-N 466.607 3.466 0 40 JGAB NC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1 96115893 ONGXEANLEBVGFT-QPPBQGQZSA-N 456.454 3.189 0 40 JGAB biogenic Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2Cc1cccnc1 96143132 PLQLNYUQRNEGRV-RUZDIDTESA-N 463.559 3.101 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/Nc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 100231623 VZBMKLBPSOUUBS-VOMPUTFMSA-N 497.960 3.171 0 40 JGAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](/C=C/c2ccccc2)c2sc(=O)[nH]c2S[C@@H]31 100872268 UAJPZFQBOLUYDE-CEFDOAFLSA-N 496.610 3.440 0 40 JGAB CC(C)C[C@H](C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)N1Cc2ccccc2C1=O 206237786 KQEURCRREACCRE-FCHUYYIVSA-N 460.534 3.253 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222589095 JWSDMTIYGFWNMH-LJQANCHMSA-N 483.565 3.184 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222923489 DFKGJQNFKLPPCA-XMMPIXPASA-N 479.602 3.435 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222937071 AYDIOACDMCIDQO-IBGZPJMESA-N 486.421 3.313 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223063061 VWRSHZWMZCTPTB-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCCC1 223139364 PGAHTSMHZYARHV-NRFANRHFSA-N 459.568 3.115 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 223372681 DWJVDYCSDWWWHB-UHFFFAOYSA-N 460.552 3.146 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(F)(F)F 223910018 QWWYOYVXNPPGKC-UHFFFAOYSA-N 472.485 3.306 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Cl 225327669 TVYYAUYTINEXFN-UHFFFAOYSA-N 482.942 3.083 0 40 JGAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225450182 VFBYYSULETXVDH-FCHUYYIVSA-N 485.635 3.387 0 40 JGAB CCOC(=O)[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 252515183 HUHCKIPGDXKJLU-NLWGTHIKSA-N 452.370 3.205 0 40 JGAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)COc1ccc(CN2CCCC2)cc1 257344077 ZVSFLJAMZUJPIJ-MUUNZHRXSA-N 489.620 3.094 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260717190 FMPQOSHXTCXINO-LJQANCHMSA-N 477.602 3.150 0 40 JGAB O=C(NCCCn1ccnc1)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 306128540 HDDGJOTXURAQIN-UHFFFAOYSA-N 458.551 3.482 0 40 JGAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1 408562031 XCZQEZGTRQKLGO-UHFFFAOYSA-N 472.394 3.337 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1 408671515 YICYPFMTPSOARD-SFHVURJKSA-N 498.532 3.196 0 40 JGAB C[C@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703332 FCUQGBVGIGHUIS-CQSZACIVSA-N 471.000 3.174 0 40 JGAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCOC)[C@@H](/C=C\COc3ccccc3C1)C2 514287704 ZWCNEBMJTZVHGT-MBSSQUBVSA-N 499.652 3.017 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)[C@H]21 604419518 ACSBTIDCOGMEJR-YIUJLJBFSA-N 473.529 3.147 0 40 JGAB Cc1c(CCC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)cnn1C 643560630 XKXBZRWWKCURDA-SANMLTNESA-N 452.599 3.192 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3ccnc3)Cc3ccccc31)N2Cc1ccncc1 643567719 RWLQNSMBTJLELQ-RPBOFIJWSA-N 472.593 3.097 0 40 JGAB COCC12CCCCN(C(=O)c3ccnc(O)c3)CCOc3ccccc3C(=O)N(CC1)CC2 643575034 JVZTXYSEIPYAQV-UHFFFAOYSA-N 467.566 3.361 0 40 JGAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc(C)c1Cl 1268936 FFBVVWDIHBQIFQ-UHFFFAOYSA-N 451.976 3.056 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2COCCO2)cc1 1335219 QHHVGCMYRAEIJF-NRFANRHFSA-N 456.564 3.060 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)CC2)c1C 1351108 QICQBWOUEWRDDP-FQEVSTJZSA-N 491.679 3.377 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1nc2ccccc2s1 3408400 LOWQQUAZCGEVIE-FQEVSTJZSA-N 462.549 3.114 0 40 JGAB O=C(O)COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 6576825 LJPHILJUFXPTNI-YTFSRNRJSA-N 462.433 3.340 0 40 JGAB CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1 8754909 MRMHTGCNJKFQIJ-UHFFFAOYSA-N 455.602 3.090 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc(OC)c(OC)c3)n2N)n1 8780141 SWUCDYZVSBCXBP-UHFFFAOYSA-N 479.570 3.042 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1 9008976 WEAPSQLZYFCBAC-MGSPXPDISA-N 487.581 3.299 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9009595 DPOIPSUNFGAUNA-HNNXBMFYSA-N 465.941 3.395 0 40 JGAB Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1 9125245 WXIWSUZYROOKEJ-NRFANRHFSA-N 469.607 3.465 0 40 JGAB Cc1ccc(NC(=O)CNc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 9220509 NGBMYMUQIITDAP-UHFFFAOYSA-N 457.474 3.085 0 40 JGAB O=C(COc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9337538 MRSTYKYGJVEARC-UHFFFAOYSA-N 450.560 3.407 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C[C@@H](C)O1 9369244 NJUIJTTUOWWCAP-HUUCEWRRSA-N 458.565 3.255 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1 9411498 WXPYLMUBARKGLC-UHFFFAOYSA-N 467.576 3.103 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1 9416776 BJPKXFOXGLGDSH-UHFFFAOYSA-N 466.519 3.246 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)ccc2c1 9493232 QVVGGDRCWHWUJA-HHHXNRCGSA-N 488.544 3.091 0 40 JGAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9595230 DWYXRJJHRQRAEO-UHFFFAOYSA-N 457.335 3.435 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)s1)C1CC1 9861846 BHXUPRWKCHQIAT-OAHLLOKOSA-N 482.653 3.196 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1 9882285 HYVKNHLPRIYTIS-UHFFFAOYSA-N 466.730 3.088 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 9882325 ACHUYXCUXRYFHF-UHFFFAOYSA-N 498.649 3.374 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC1=C(C(=O)OCC)[C@@H](c2ccco2)NC(=O)N1 10219963 OGRHGPDCXCBDIS-OAQYLSRUSA-N 494.470 3.219 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)cc1 11999063 AIDAIHVKMSSISQ-UHFFFAOYSA-N 464.547 3.177 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)s2)c1 12555039 FMSWQDCNZYAMMR-UHFFFAOYSA-N 499.618 3.456 0 40 JGAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C(C)C)cc1 12567697 RYIHNMYGRDLNAM-QFIPXVFZSA-N 473.595 3.263 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc2ccccc2c1)NCC(=O)Nc1ccc(F)c(F)c1F 12677562 POOPDOHOTZVCCY-UHFFFAOYSA-N 479.480 3.071 0 40 JGAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12868953 DDINYXXGDQCIBT-UHFFFAOYSA-N 459.955 3.461 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1C 12886241 UKXGKXNTGVYTJP-UHFFFAOYSA-N 493.670 3.400 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 12891217 LQSGRURSAZWYKP-BHVFFLMSSA-N 494.592 3.406 0 40 JGAB biogenic CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O 12911522 UYZDILIXTPLWGN-XMMPIXPASA-N 470.957 3.293 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(N2CCCS2(=O)=O)cc1 13114591 CYIROQXTLYCSGY-UHFFFAOYSA-N 477.608 3.044 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 13118011 IVFITSVXOMQZCZ-UHFFFAOYSA-N 494.569 3.264 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)c2ccccc2O1 13121202 GUUHSCWHHOQHNG-RSXGOPAZSA-N 484.556 3.387 0 40 JGAB Cc1nc(C)c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1 13127647 XJFGWIRTFVHMDV-UHFFFAOYSA-N 451.570 3.038 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13164827 LLEWTSVBEOEZOR-UHFFFAOYSA-N 494.598 3.260 0 40 JGAB O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 13349697 XWYDTCRFJQXCJW-BJMVGYQFSA-N 470.956 3.023 0 40 JGAB CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565756 LMBQIWIKQPPYNQ-RUZDIDTESA-N 493.629 3.165 0 40 JGAB COC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 13787014 RSRKZWWSCVEPRW-NVXWUHKLSA-N 476.714 3.318 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)C1 14201937 KZZZNYHRFSLAIO-RTBURBONSA-N 468.623 3.263 0 40 JGAB CCCCN1C(=O)C(=O)N(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)C1=O 14231857 KYGKDBXEMXVUQC-JOCHJYFZSA-N 451.523 3.200 0 40 JGAB O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 14249226 AWQRHYIWTLOUDI-ZDUSSCGKSA-N 453.492 3.284 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)s1 14254130 JQUGQAVAPFMTBA-UHFFFAOYSA-N 468.544 3.079 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)NC[C@@H]1CN(CC(C)C)CCO1)CC2 16379899 PYTBFXXOYKYIEB-LXFBAYGMSA-N 481.637 3.124 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)cc1 17270120 UKISVJSYHAETMJ-FCQUAONHSA-N 475.592 3.188 0 40 JGAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1 19235606 KCXTWFYRGCABSK-UKILVPOCSA-N 462.598 3.389 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1ccc(Br)cc1 20490675 XUFSFXFKWMLLOX-UHFFFAOYSA-N 489.413 3.184 0 40 JGAB CCOc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCCC1 21437650 PXNDCYIUXFSSQL-NRFANRHFSA-N 489.594 3.084 0 40 JGAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccc(C)cc5C)CC4)nc3s2)cc1 21884589 GZFMVTLNJBEZRH-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB CN(C(=O)COC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 21971195 QTRPVGSFFZADKB-UHFFFAOYSA-N 456.495 3.375 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1 22938417 FBIJDPKKUDSORZ-UHFFFAOYSA-N 450.539 3.110 0 40 JGAB COc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1F 23737886 VZTNNZPKDFWNRS-QFIPXVFZSA-N 465.525 3.113 0 40 JGAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c(F)c1 23865184 GBKRZNBZSBJUKG-SANMLTNESA-N 464.541 3.064 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 24573292 CZTOBTMJKVIZPQ-JTHBVZDNSA-N 455.986 3.382 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1cccc(Br)c1 25389838 PRNQLKBKUIBXLR-UHFFFAOYSA-N 496.354 3.265 0 40 JGAB COC(=O)C1=C(C)N(CSc2nc3nc(C)c(C)c(C)n3n2)C(=O)N[C@@H]1c1ccccc1 32937892 IRQOWECLTIMOBA-GOSISDBHSA-N 452.540 3.313 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)no1 32970928 AKQMNALXGNDUKP-CQSZACIVSA-N 451.980 3.087 0 40 JGAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2ccc(C)cc2[nH]c1=O 35313566 WLSHRSYVLSNMMQ-QHCPKHFHSA-N 467.591 3.322 0 40 JGAB COc1ccc(-c2csc3c(=O)n(CC(=O)NCc4cccc(OC)c4OC)cnc23)cc1 38487053 SRMIZQQODGNHFN-UHFFFAOYSA-N 465.531 3.467 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1 40135105 DYEAIADGLNJFFR-KRWDZBQOSA-N 458.559 3.282 0 40 JGAB C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1 40146762 CKYHERCRILDXBA-NHCUHLMSSA-N 475.699 3.450 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccco3)n2)c1 41104874 DNHLNBDMCYFGTL-KRWDZBQOSA-N 480.546 3.298 0 40 JGAB COC(=O)c1cccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1 49008885 RVYFHVXFBBZBOF-UHFFFAOYSA-N 483.937 3.262 0 40 JGAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 52518747 WUZGNULXZGMKCV-OAQYLSRUSA-N 479.524 3.145 0 40 JGAB Cc1c(NC(=O)COc2ccc(CC(N)=O)cc2)cccc1C(=O)N1CCc2sccc2C1 58032554 UUPIQJGBZXRRJA-UHFFFAOYSA-N 463.559 3.300 0 40 JGAB CCOC(=O)c1c(CSc2nnc(CCC(N)=O)n2C[C@H]2CCCO2)oc2ccccc12 60242417 OAUPDYYUXGKHCA-CQSZACIVSA-N 458.540 3.090 0 40 JGAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCO[C@H](c2ccccc2)C1 61718639 XJFHPXJPKKACRZ-FQEVSTJZSA-N 454.324 3.273 0 40 JGAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccc2c(c1)OCO2 65150985 GWGSTVNOVXGNAQ-UHFFFAOYSA-N 469.910 3.204 0 40 JGAB Cc1ccc(CNC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1 65151076 DNXSWVUXLUYHHT-UHFFFAOYSA-N 453.955 3.462 0 40 JGAB C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)C[C@@H](C)O1 72280742 MWIIUSLYGVFDMM-IYBDPMFKSA-N 458.540 3.055 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c3cc(-c4ccc(C)cc4)nn3ccn2c1=O 85643080 WGIBZKPCFCSQRI-UHFFFAOYSA-N 462.897 3.420 0 40 JGAB CCS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1cccc(Cl)c1 96521085 KDPWRKWDBNZDNT-UWVGGRQHSA-N 453.523 3.292 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 138586865 CXLIBQGDRUNCDA-XLIONFOSSA-N 452.507 3.027 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 138720700 VCWXONNQXIHRCP-MRXNPFEDSA-N 458.898 3.442 0 40 JGAB O=C(NCCN1CCOCC1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223368237 BBZGKBHCSCAUOX-MUUNZHRXSA-N 487.600 3.284 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223655192 OIKLMMXEDDFOMD-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476516 MPSFBEKDSYQVCF-OAQYLSRUSA-N 499.054 3.427 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224715938 FHCUBWRQBKPJOX-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOc2ccccc2OC)cc1OC 225143581 YHXKSBRZSYPOTQ-MNDPQUGUSA-N 466.490 3.272 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 225217772 QGSPBSVHAZRRPI-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 225430918 FVVUDJRHQCTSSX-QGZVFWFLSA-N 477.602 3.053 0 40 JGAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(OC)c1 225440831 YQLQDPCKWPQURN-SFTDATJTSA-N 471.608 3.460 0 40 JGAB COC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1Cl 225653930 FHUQABHTZKZJEK-UHFFFAOYSA-N 480.970 3.491 0 40 JGAB CC1CCN(c2cc(Oc3ccccc3)nc(NC(=S)NCCN3CCOCC3)n2)CC1 225904156 CREKWZXHFGTBFQ-UHFFFAOYSA-N 456.616 3.124 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3OC)cc2)CC1 226066224 WDZXFQPOJXARAC-UHFFFAOYSA-N 480.970 3.203 0 40 JGAB CNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3cccc(Cc4ccccc4F)n3)CC2)ncn1 257268803 MNGNSGOFTKCJGM-SFHVURJKSA-N 461.541 3.446 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260860931 BDPPCJSEMUQODE-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260890609 LEPNSLASLVQNLN-MSOLQXFVSA-N 480.030 3.293 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1C 260899988 UOLZUXNAJRSCSO-LJQANCHMSA-N 477.602 3.150 0 40 JGAB C[C@@H]1O[C@H](O[C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C[C@H](O)[C@@H]1O 299817651 MQSVACYEBUOKAY-AEAHGDTJSA-N 464.643 3.303 0 40 JGAB biogenic,in-vitro CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cccc(NC(C)=O)c1 408637929 OBBNYGZXADKBHL-UHFFFAOYSA-N 453.524 3.441 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408671645 ZRAWMLBRSDFTEH-KFKAGJAMSA-N 450.491 3.416 0 40 JGAB Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 408702197 LIPGGQRIYUKUTG-UHFFFAOYSA-N 469.028 3.333 0 40 JGAB O=C(COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O)Nc1ccccc1 409211672 NRJCIAJDMZSUNR-KGENOOAVSA-N 488.475 3.375 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)CC1 409315077 MZZAPOSGDXZHAH-UHFFFAOYSA-N 450.004 3.316 0 40 JGAB Cc1cc2c(cc1CN1CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C1)OCO2 643572966 RPVIAGXYIHEHRR-UHFFFAOYSA-N 468.550 3.422 0 40 JGAB Cc1c(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cnn1C 659193 QBIGMORWCMRYED-KDOFPFPSSA-N 462.432 3.244 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 886138 LZOOHLZHTYEWSF-JOCHJYFZSA-N 478.509 3.256 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NC[C@H]1CCCO1)OCCO3 891342 WHWIRJBOCUMHFX-HXUWFJFHSA-N 483.565 3.494 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1cccnc1 2710076 DFBDQKLPCVYRNK-JOCHJYFZSA-N 491.544 3.069 0 40 JGAB CCn1cc(C(=O)OCC(=O)Nc2ccc(I)cc2)c(=O)c2ccc(C)nc21 3264130 BFCFOKLYAUHSEE-UHFFFAOYSA-N 491.285 3.125 0 40 JGAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3330371 FONBSIWLKOTUCV-UHFFFAOYSA-N 496.541 3.295 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1 3336799 BIMFVMPFFCLRHZ-NRFANRHFSA-N 484.603 3.484 0 40 JGAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccco1 3419884 GIDVVMOTXYAVTJ-QFIPXVFZSA-N 453.564 3.454 0 40 JGAB CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccco2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 4411661 BXGQZRQQVFJAKT-YGWSKSRPSA-N 478.476 3.119 0 40 JGAB COc1ccc(NC[C@H](O)COc2ccc(OC[C@@H](O)CNc3ccc(OC)cc3)cc2)cc1 4420565 OOKCWSZTQMGGTK-VXKWHMMOSA-N 468.550 3.407 0 40 JGAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCC2 8600190 PTDJKJCZGYQWPE-CQSZACIVSA-N 461.609 3.412 0 40 JGAB Cc1cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)c(C)n1Cc1cccs1 8748908 OLCVWDOVJHHHQQ-UHFFFAOYSA-N 478.567 3.448 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1ccn([C@@H](O)c2cccc(I)c2)n1 8873599 HNMZBICYFWLEOI-SFHVURJKSA-N 477.258 3.066 0 40 JGAB O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9056513 VXNRBZHNGLBVBA-RZMWGWOTSA-N 462.575 3.090 0 40 JGAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1 9056838 XHEIINDUBRMMOT-JOCHJYFZSA-N 450.539 3.254 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9319791 AXHVSTUQJXFQDY-UHFFFAOYSA-N 493.541 3.273 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9390498 LIUOUHFHQOFTFY-QFIPXVFZSA-N 479.606 3.387 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 9509741 PXBMEWDFHYLBMC-OAQYLSRUSA-N 467.547 3.044 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(c4ccc(O)cc4)CC3)nc3ccccc32)cc1 9514652 YSSRIMCEKOLDPD-UHFFFAOYSA-N 484.556 3.381 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(F)cc1 9519686 RZEXSDVKZVZTMG-UHFFFAOYSA-N 457.527 3.205 0 40 JGAB Cc1ccc2oc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc(=O)c2c1 9585892 OITGWMCUVAOFEZ-UHFFFAOYSA-N 476.920 3.263 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N(C)C)cc1OC 9613051 NQXYCBPRHBQARG-QFIPXVFZSA-N 489.638 3.301 0 40 JGAB CCn1c(CN2c3ccccc3CC[C@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9641864 XGSJMYTYUBRLIH-GOSISDBHSA-N 454.596 3.418 0 40 JGAB Cc1ccc(CNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1 9831626 AGLQWGPETKDTTM-UHFFFAOYSA-N 461.566 3.417 0 40 JGAB CN(C)CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2ccc(F)cc2s1 10186778 YRHUVBPONNWTAH-UHFFFAOYSA-N 496.655 3.492 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1 10444944 UYCTXRZTQNVGNS-UHFFFAOYSA-N 491.560 3.243 0 40 JGAB C[C@@H]1CCc2ccccc2N1C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCCCC1 10843821 UKWWTHZFAAFDBW-MRXNPFEDSA-N 462.593 3.447 0 40 JGAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccccc1C(=O)NC1CC1 11520779 PJOAVWHZLCQRGX-UHFFFAOYSA-N 487.512 3.283 0 40 JGAB CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc2ccccc2c1 12537609 PKPVZLGKRJVEFD-UHFFFAOYSA-N 453.564 3.474 0 40 JGAB O[C@@H](CNCc1ccc(CNC[C@H](O)COCc2ccccc2)cc1)COCc1ccccc1 12540262 JDOJTOCUVFSBGN-NSOVKSMOSA-N 464.606 3.021 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)C1=O 12548177 PKTQWGGAFKKJGE-HSZRJFAPSA-N 451.552 3.123 0 40 JGAB C[C@@H](OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C 12894462 DUUXCWILNBTAMT-DYVFJYSZSA-N 472.929 3.135 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC[C@H]1c1nc2ccccc2s1 13029877 JEUVJNKOCQSHHD-KRWDZBQOSA-N 477.633 3.285 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500556 LBGBAPZOQVWHRB-JOCHJYFZSA-N 450.543 3.046 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)NC(=O)NCCC(C)C)c1 14357780 DKSGLPNBPHFMPM-UHFFFAOYSA-N 476.551 3.100 0 40 JGAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 15642965 OOKWCQYCVFNYSW-GOSISDBHSA-N 491.585 3.243 0 40 JGAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(N(C)C)cc1 15676488 JXRIXJHQKHNAAM-NRFANRHFSA-N 452.942 3.391 0 40 JGAB biogenic,in-vitro CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16034862 BFGRWIBSIOAJLZ-MANSERQUSA-N 457.408 3.147 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c1C 16498899 QSZKCMJGLJZWBD-UHFFFAOYSA-N 454.596 3.262 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 19592418 STBASNCJHGGJBO-IILZIBOQSA-N 492.478 3.275 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1 19941277 FRYXAXXXPYAXBZ-STQSFFJQSA-N 487.597 3.384 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCC(C)CC4)cc3)CC2)cc1 20454388 PDUOEXITRJVOQV-UHFFFAOYSA-N 455.624 3.374 0 40 JGAB O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccccc1C(F)(F)F 20533831 IWYRRRIDDIVKHP-UHFFFAOYSA-N 459.424 3.131 0 40 JGAB CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCN(CCO)CC3)c(O)n2n1 22854622 FPCDPPMIFMJIID-INIZCTEOSA-N 456.399 3.065 0 40 JGAB O=c1c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c(=O)n1C[C@@H]1CCCO1 23126720 NKOFIXCVWHWXTG-INIZCTEOSA-N 483.322 3.203 0 40 JGAB COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)s2)CC1 23139912 APMSQAGBUZRJJA-UHFFFAOYSA-N 499.618 3.375 0 40 JGAB C[C@@H](NC(=O)C(=O)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181103 RKQSIJNGYKQXSN-BWKNWUBXSA-N 476.646 3.475 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 23183682 UQVGIYDBMMUGOK-QGZVFWFLSA-N 493.541 3.453 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(c4nncn4C)CC3)c2)cc1F 30652610 QRGZYOMYUSKYGF-UHFFFAOYSA-N 457.531 3.083 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCOCC3)C[C@H]2C(C)C)cc1 30880888 UUSMMWLVLPKRDC-HFMPRLQTSA-N 491.654 3.027 0 40 JGAB biogenic,in-vitro C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32671960 YAWCGAWZZBXOBR-MRXNPFEDSA-N 473.551 3.117 0 40 JGAB CCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3c2=O)n1 33281157 CPHMUWWMOIRHRI-UHFFFAOYSA-N 486.488 3.021 0 40 JGAB COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1I 34877905 CXTNRUVHMXQCGC-KPKJPENVSA-N 452.204 3.395 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N1CCN(c3ccccn3)CC1)CC2 35380305 JOQRPAWAIWJNPJ-NDEPHWFRSA-N 472.589 3.395 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCC1)c1ccccc1Cl 39612229 ORKZDSJHNADOKD-NRFANRHFSA-N 453.926 3.328 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478388 QSMVYRLRBOQMEP-IBGZPJMESA-N 478.977 3.064 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1cccc(OC)c1 66088628 MEQJEXAPPSMPHI-QGZVFWFLSA-N 484.530 3.309 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c1 96544293 BNJQKZDJELTZGU-MWJIIQFGSA-N 482.587 3.009 0 40 JGAB CC1(C)OC(=O)C(Cc2cccc3ccccc23)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)O1 208909299 LCGNVCPXTKLXJX-UGKGYDQZSA-N 486.568 3.486 0 40 JGAB biogenic CCOC(=O)[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218226757 HUHCKIPGDXKJLU-CMKODMSKSA-N 452.370 3.205 0 40 JGAB COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222759981 LJKCKXVATGCHLB-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223134446 WJOMSVMKKUVHJZ-DEOSSOPVSA-N 472.029 3.384 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225112375 MENRFJPYHKDIFV-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225121723 TUMZECDNYLWYJL-JOCHJYFZSA-N 495.592 3.373 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225565018 NCNQLPRIAWZGIP-INIZCTEOSA-N 483.993 3.187 0 40 JGAB COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]2C(=O)c2ccc(F)cc2)c1O 245241375 BXXXPPYIJSWWGY-PMUMKWKESA-N 461.492 3.480 0 40 JGAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)NCc2nc3ccccc3n2C)cc1 257236761 HDRHEKCHNCTKIC-WCYRKSIYSA-N 475.593 3.073 0 40 JGAB Nc1nc(N)c2c(n1)O[C@@]1(CCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)CC1)C2 257277309 NXKMFSQGEHJZJS-RUZDIDTESA-N 459.506 3.006 0 40 JGAB Cc1sc(NC(=O)CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C2)nc1-c1ccc(F)cc1 257282466 OTWBPBGRQIWPQB-RTBURBONSA-N 471.510 3.018 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1ccnc1 257297843 RIZBQPAKLUTWSO-SANMLTNESA-N 485.556 3.142 0 40 JGAB Cc1ncccc1O[C@H]1CCN(Cc2cc(OCc3ccccc3)ccc2OCC(N)=O)CC[C@@H]1O 257316919 VHOMNMAHZRBJIA-IGKIAQTJSA-N 491.588 3.237 0 40 JGAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)CCn2nc(O)ccc2=O)n1 257320843 VYVDSTZOBVJETL-LJQANCHMSA-N 482.972 3.269 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 260774706 YBVOAIWBOULMCD-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260826546 CLLRNBHAHXXVQH-CABCVRRESA-N 452.960 3.452 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OC 408585039 AYUCPJZGZOHACZ-JXMROGBWSA-N 459.568 3.283 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2)cc1 408624948 USMMSOFEGVWJQM-UHFFFAOYSA-N 467.547 3.014 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc2)cc1 408693566 ADIWBCLYXITQIB-UHFFFAOYSA-N 466.512 3.445 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1cc(C(F)(F)F)ccc1Cl 408906300 GBBDHELTGISQFD-UHFFFAOYSA-N 467.922 3.428 0 40 JGAB NC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc3ccccc3c2)C1 517804468 PXANCNVWIIUKHC-BWKNWUBXSA-N 468.557 3.386 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(OC)cc3)cc2c1 914206 MVLQQKUBHKNYIW-NRFANRHFSA-N 456.564 3.469 0 40 JGAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2N2CCCCC2)c1 932163 JWFLUJLJZUBKME-UHFFFAOYSA-N 454.556 3.401 0 40 JGAB Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(Cl)c1 1311926 UUCHAXKZBCWCKN-UHFFFAOYSA-N 451.976 3.056 0 40 JGAB O=C(NCCN1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 1413590 RYSXNYZTGDUHOA-WBVHZDCISA-N 457.884 3.259 0 40 JGAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2133098 YSCZAEFCEHFIGZ-DMZKTXOQSA-N 476.485 3.048 0 40 JGAB biogenic Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1cccs1 2712459 YHVQJEHPAWMDGT-UHFFFAOYSA-N 485.469 3.295 0 40 JGAB NS(=O)(=O)c1ccc(CCNc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)cc1 3299632 CVOZLFVDBNCITC-UHFFFAOYSA-N 471.652 3.468 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)c2cc3ccccc3o2)c(=O)[nH]c(=O)n1Cc1ccccc1 3349312 LDBRXTVUYVIYDG-UHFFFAOYSA-N 456.458 3.353 0 40 JGAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O 6238954 WGIXTSAQLUKCEK-UHFFFAOYSA-N 469.563 3.179 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)/C=C/c3cc(C)n(-c4cc(C)on4)c3C)CC2)n1 8707363 OBPUGMGRXOQPLW-AATRIKPKSA-N 453.568 3.082 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccco2)n1C)c1ccccc1C(=O)NCc1ccco1 8777514 OYUMHUOPCGOKQC-UHFFFAOYSA-N 451.508 3.353 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccco1 8899704 IIROBERIBFRQDH-OAHLLOKOSA-N 475.596 3.462 0 40 JGAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1OC 8917926 GYGFEEPVXOTXAG-NVQXNPDNSA-N 499.571 3.157 0 40 JGAB biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCn3ccnc3)CC(=O)N21 8918542 VCMLSNZOEQJSJU-NVQXNPDNSA-N 469.545 3.148 0 40 JGAB biogenic O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 8918701 REMDWQDHVYSWQZ-UHFFFAOYSA-N 492.045 3.060 0 40 JGAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9096900 DBZKKAONUKNEDX-UHFFFAOYSA-N 494.978 3.371 0 40 JGAB COc1ccc2c(C)cc(SCC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)nc2c1 9120429 KMXFEOSZVFQFMD-HSZRJFAPSA-N 450.520 3.142 0 40 JGAB O=C(COc1ccc(Nc2ccccc2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9376532 PXVKYBONTRVDKP-UHFFFAOYSA-N 469.538 3.481 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccccc2)c1 9403605 VIQLTCNLCOOJLC-UHFFFAOYSA-N 454.504 3.072 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1C(F)(F)F)c(=O)n2Cc1ccccc1 9466476 GVMPUILACDMNKS-UHFFFAOYSA-N 471.439 3.085 0 40 JGAB COc1ccc(C2=NN(C(=O)CSc3nnc(C(F)(F)F)n3N)[C@H](c3ccco3)C2)cc1 9545963 JKILSQVQCMCPLM-AWEZNQCLSA-N 466.445 3.082 0 40 JGAB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)OCC 9582427 HEOLCHJKYCAVHU-UHFFFAOYSA-N 470.503 3.044 0 40 JGAB CC(C)c1cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)on1 9593946 LJQCVPHYIPLCJK-FQEVSTJZSA-N 461.474 3.187 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1OC 9603179 BRRXVFATXPYZSH-UHFFFAOYSA-N 499.523 3.275 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1 9615279 DBXKSTNCWNKHGP-UHFFFAOYSA-N 466.865 3.301 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 9725298 VDITVVITMHUXOI-UHFFFAOYSA-N 478.574 3.099 0 40 JGAB COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9868245 DQFATICFTSZZKM-QHCPKHFHSA-N 480.586 3.430 0 40 JGAB CCn1c(COC(=O)/C=C/c2ccc(Br)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 9962992 ZGUFMINXPKNSPT-UXBLZVDNSA-N 482.356 3.419 0 40 JGAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)c1 10105073 OMJKQYVENNIMST-SFHVURJKSA-N 457.534 3.184 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4)CC3)c2)C1=O 11859463 KKPPGPRIQMPBDB-UHFFFAOYSA-N 461.971 3.005 0 40 JGAB Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12461929 LZRPFMFVNHWLJB-UHFFFAOYSA-N 489.576 3.329 0 40 JGAB O=C(NCc1cn2ccccc2n1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12506118 GXWQTKAHHYRYAO-UHFFFAOYSA-N 478.530 3.226 0 40 JGAB CC(C)[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)c1ccccc1 12575546 HOICDZZRFOMMDX-RUZDIDTESA-N 484.622 3.040 0 40 JGAB CC(C)[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)c1ccccc1 12575552 HOICDZZRFOMMDX-VWLOTQADSA-N 484.622 3.040 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12750620 KDBIATBQGASBMZ-HNNXBMFYSA-N 456.926 3.351 0 40 JGAB Cc1ccc(NC(=O)[C@](C)(CC(=O)N2CCOCC2)C(C)C)cc1S(=O)(=O)N1CCCCCC1 12755746 UPJHCEIQOYWFCQ-RUZDIDTESA-N 493.670 3.409 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)ccc1Br 12944402 QEXVRMOYHSLTMN-UHFFFAOYSA-N 495.374 3.453 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2CC)sc(C(N)=O)c1C 13149471 UYOYCHFMEPSKGS-UHFFFAOYSA-N 479.609 3.403 0 40 JGAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507229 UGXLOIQEZOOCHI-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB CCc1nnc(NC(=O)c2ccccc2NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1 13568097 VTJHXBMXFYQDFJ-UHFFFAOYSA-N 453.524 3.437 0 40 JGAB Cc1c(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 13568820 NSRYROUFNXIKHO-UHFFFAOYSA-N 476.986 3.323 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCC(Cc2ccccc2)CC1 13858187 CCHKZXFLAIFPSV-UHFFFAOYSA-N 450.988 3.450 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1cn(C)c2ccccc12 13956747 IUTRBLYJSKBPNH-UHFFFAOYSA-N 477.546 3.423 0 40 JGAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2ncnc3c2cnn3C)CC1 14084156 GYYWMRKHGDCQFK-LJQANCHMSA-N 471.565 3.092 0 40 JGAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 14253421 RQJQAYLEEHLWND-XMMPIXPASA-N 480.908 3.269 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@@H](C)Oc2ccc(F)cc2)c(=O)[nH]c1=O 14699454 FATWBFAQEGNXHM-MRXNPFEDSA-N 484.528 3.067 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1=O 14817139 DPUYAGMWMROKJP-OALUTQOASA-N 485.606 3.213 0 40 JGAB COc1cccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 16026354 LVIRZOOCUHJQQF-JLMYGFKKSA-N 492.535 3.344 0 40 JGAB biogenic COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Br)cc1 16138239 WJDHLLGLWXVTPQ-GOSISDBHSA-N 495.395 3.196 0 40 JGAB O=C(NCc1ccc(Cn2cccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 16302078 UQEBMYJQMKITQT-UHFFFAOYSA-N 456.543 3.175 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(C)cc1 16678313 LIGJWHIANDWPMH-UHFFFAOYSA-N 469.529 3.373 0 40 JGAB CCOC(=O)CNc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)OCC 16682812 NALQJFZPYZQKOV-RUZDIDTESA-N 456.539 3.189 0 40 JGAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2C=CC=NN12 18046510 GJAWLCAGMHNJPS-YDZRNGNQSA-N 450.292 3.046 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)CC2 19355294 MOWRBRSGNAWIIA-UHFFFAOYSA-N 495.483 3.255 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 20259404 CRTPZDMJCBMNNG-JFTQMJAMSA-N 457.504 3.126 0 40 JGAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308902 WTFLCNCZJRFKQN-DEOSSOPVSA-N 478.545 3.386 0 40 JGAB CCCn1c(N2CCN(C(=O)COc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 20723967 VJBIVVCWQRSDBR-UHFFFAOYSA-N 466.607 3.474 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1cc2ccccc2o1 21869142 CZJGUHVFUMXGHX-UHFFFAOYSA-N 455.463 3.052 0 40 JGAB O=C(NCCc1ccccn1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 21899931 UAPDKFUWADEDBA-UHFFFAOYSA-N 456.612 3.219 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22698009 FPAOZEOEBJRFDA-RUZDIDTESA-N 476.577 3.478 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)nc4c3c(C)nn4C(C)C)CC2)cc1 22743186 NUSLFRRIKLQMBF-UHFFFAOYSA-N 485.610 3.174 0 40 JGAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22933657 LMKPVNTYVDCKKR-IEBWSBKVSA-N 470.536 3.321 0 40 JGAB C[C@@H](NC(=O)C(=O)NCc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181070 JDRJAQIHSACUQY-YKSBVNFPSA-N 462.619 3.433 0 40 JGAB CC(C)Oc1ccc(CNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 30857644 DJLBBMMIEHYTNT-UHFFFAOYSA-N 455.374 3.319 0 40 JGAB COc1ccccc1CNC(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O 33265361 HVIWQMRPGRZWBA-UHFFFAOYSA-N 490.994 3.353 0 40 JGAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 33937138 JORQLLYKFZWWQW-YTFSRNRJSA-N 480.613 3.443 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)Oc2ccc(Cl)cc21 38831876 FZINTGIYJYACPQ-QFIPXVFZSA-N 478.014 3.169 0 40 JGAB O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 46815646 MBJRJFLRZUNTLN-UHFFFAOYSA-N 485.525 3.156 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)nc1 48304293 UFINLOHCJOPRJS-UHFFFAOYSA-N 453.008 3.013 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nc3[nH]ncc3c2=O)cc1 51316448 QPCZPIJIPBLWFV-UHFFFAOYSA-N 451.508 3.247 0 40 JGAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)NCc1ccc(F)cc1Cl 57490615 KWRITMLYIGBZIU-UHFFFAOYSA-N 461.877 3.462 0 40 JGAB Cc1cnn(CCN(CC(=O)N2CCCc3ccccc32)CC(=O)N2CCCc3ccccc32)c1 70008601 UVRBCOCLUZJHLS-UHFFFAOYSA-N 471.605 3.452 0 40 JGAB Cc1nc(Cn2cc(-c3nc(C(=O)N4CCC(N(C)C)CC4)c4ccccn34)nc2C)cs1 96155116 QOHRMQQDGDVKAI-UHFFFAOYSA-N 463.611 3.486 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)N(c3nccs3)C3CCCCC3)CC2)C1 103319585 VNXWPJDNPVVOAN-QHAWAJNXSA-N 475.703 3.319 0 40 JGAB COC(=O)CN1C(=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2C1(c1ccccc1)c1ccccc1 103583978 DFTINDAVZDYNJD-GOTSBHOMSA-N 488.927 3.405 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223021444 UHDJSPZXGJVCCP-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223147531 MWGZDOSKKMVJLO-OAQYLSRUSA-N 473.639 3.483 0 40 JGAB O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503178 SYOHOSSYEICAHM-VWLOTQADSA-N 450.510 3.473 0 40 JGAB COc1cc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c(OC)cc1Cl 223630356 GKQXVTARTVPDEK-UHFFFAOYSA-N 492.981 3.472 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223676271 YQMZCRFQEOSTED-FQEVSTJZSA-N 481.618 3.322 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224627822 JOGSZBAKORZPJZ-JOCHJYFZSA-N 491.629 3.358 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224953610 JJWMQKOPNVLOPR-QHCPKHFHSA-N 491.629 3.214 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225533309 HDJZDOQERGOZFX-CQSZACIVSA-N 454.907 3.305 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1OC 226036859 BCXVWYZRCZNKKV-ZDUSSCGKSA-N 483.384 3.065 0 40 JGAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 257305199 SOVWOZSDBYWLCV-HSZRJFAPSA-N 471.605 3.188 0 40 JGAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260888536 BEXGXAKGJNDLQO-JSGCOSHPSA-N 459.351 3.104 0 40 JGAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260895283 HPFLXNZNXRECDF-IRXDYDNUSA-N 473.378 3.494 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCC(=O)O 409376714 AGSPMYXVRDVRLQ-YBEGLDIGSA-N 482.942 3.251 0 40 JGAB NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)c2ccccc2)cc1 616021563 MUGQDNYNEYQBGT-FQEVSTJZSA-N 450.969 3.250 0 40 JGAB Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1C 903230 XBSQACOGKBMLSO-UHFFFAOYSA-N 463.563 3.477 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cc(C)n(C)c3C)C2=O)cc1 2631445 HBYHDQGLPXHVAJ-UHFFFAOYSA-N 461.518 3.337 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1N 3605465 MZMZSHDTDGTHAF-UHFFFAOYSA-N 461.931 3.132 0 40 JGAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 3655680 NNTCVPHXPDILGV-OAQYLSRUSA-N 470.497 3.455 0 40 JGAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 4034779 IOMYBJDOQFAAKF-UHFFFAOYSA-N 488.566 3.031 0 40 JGAB O=C(Cc1cccs1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 6507151 OAFMYYRGGPIMQF-HNNXBMFYSA-N 468.970 3.227 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)s1 8594032 UUJSUWIFNRJUKB-UHFFFAOYSA-N 453.767 3.432 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 8637798 MFWKGQFSDKTBQG-UHFFFAOYSA-N 464.849 3.408 0 40 JGAB Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nc2ccccc2c1=O 8825077 ZSBNXSBHVMFSEW-UHFFFAOYSA-N 493.010 3.102 0 40 JGAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2)CC1 8831636 LPIXDBPDXIWXAA-AWNIVKPZSA-N 452.580 3.280 0 40 JGAB O=C(CSc1nc(-c2ccccc2F)n[nH]1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9056548 UUJBSZXKCXCGEW-UHFFFAOYSA-N 461.544 3.126 0 40 JGAB O=C(CSCc1cccc(S(=O)(=O)N2CCOCC2)c1)N[C@H]1CCCc2ccccc21 9127426 KVYPMQISQWWBIF-QFIPXVFZSA-N 460.621 3.135 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc2O1 9207039 ZYTFOFMBVXVWHZ-JXFKEZNVSA-N 450.564 3.016 0 40 JGAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c(OC)cc1Cl 9223859 NJMRCAYHTCDVGK-UHFFFAOYSA-N 498.985 3.414 0 40 JGAB CCn1c(SCC(=O)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9467575 FFQQTPMAAXOFDL-UHFFFAOYSA-N 451.595 3.114 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1 9477572 WHQCDVOGEHUPPW-UHFFFAOYSA-N 451.548 3.443 0 40 JGAB COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)NC1CCCC1 9515978 OSRPMFLWPWEKDN-UHFFFAOYSA-N 482.606 3.433 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)cc1 9745512 MHJCDYPYAZDINW-SFHVURJKSA-N 479.986 3.037 0 40 JGAB COc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9782545 GRNPXRVSFAVUFF-HSZRJFAPSA-N 458.580 3.474 0 40 JGAB COc1cccc(CNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)c1 9831636 GIGNXNMDHOGFNF-UHFFFAOYSA-N 477.565 3.117 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1Cl 9974700 FMKOHGWOJXLLHX-HNNXBMFYSA-N 465.959 3.346 0 40 JGAB CC1CCN(CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1 10540600 JVAWBNVMGQNRHJ-UHFFFAOYSA-N 469.957 3.363 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)cc1Cl 12016160 SCSIERNGVOLUJL-UHFFFAOYSA-N 460.961 3.088 0 40 JGAB O=C(NCc1ccccc1OC(F)F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12825446 HUXLICJLRJKHSW-UHFFFAOYSA-N 496.532 3.166 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)CN3C(=O)[C@H](C)Oc4ccccc43)n2)cc1 12919173 MALNRZWAYMAGDA-AWEZNQCLSA-N 450.520 3.199 0 40 JGAB CCOC(=O)c1sc2nc(C)n(C[C@@H](O)COCc3ccc(Cl)cc3)c(=O)c2c1C 12947880 SKTULMIXVSLRHW-MRXNPFEDSA-N 450.944 3.483 0 40 JGAB Cc1cc(=O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccc(Cl)cc1 12978722 RDWYORJQVDGTSR-ZDUSSCGKSA-N 455.854 3.107 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@H]2CCCC[C@H]21 13121028 URZLKRWPNSYYOT-WIYYLYMNSA-N 462.612 3.430 0 40 JGAB O=C(c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)N1CCC2(CC1)OCCO2 13570662 AHPVLUNMBPLZAP-UHFFFAOYSA-N 459.549 3.076 0 40 JGAB COC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 13631798 MRBZLPLQANFKAZ-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB COc1ccc(Br)cc1-c1nc(COC(=O)C2CCN(S(C)(=O)=O)CC2)cs1 14172244 JLMNMNDDZOTAKO-UHFFFAOYSA-N 489.413 3.296 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N2CCCC2)cc1 14184745 OOORRPKCMINHIJ-GBXCKJPGSA-N 489.613 3.188 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CCC2 15543924 MHRUHIXRUPNBAQ-UHFFFAOYSA-N 461.628 3.467 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 16012511 FNUQXOLZOTYMHU-CQAGSAPUSA-N 491.906 3.352 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)CC1 16967956 CVZWEJTZCOOVSP-HXUWFJFHSA-N 473.599 3.472 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCCc1sc(-c2ccc(OC)c(OC)c2)nc1C 16991925 MFEAJNGPJSEILS-UHFFFAOYSA-N 455.536 3.442 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F 18461480 NWQIZGNWKHMNNR-KMNQLKEXSA-N 472.557 3.183 0 40 JGAB COc1ccccc1OCCNC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12 19119213 IFGZTELLWAYMSW-UHFFFAOYSA-N 495.605 3.386 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2cc(Cl)cc(Cl)c2)cc1 20028443 LABRYDVKODDUFB-UHFFFAOYSA-N 456.395 3.271 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)CSc3nc4ccccc4c(=O)n3CCC(C)C)nc2s1 21605178 FLWZPDAHRWWUMM-UHFFFAOYSA-N 499.618 3.305 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nc(-c4cccc(C)c4)no3)C2)cc1 22255612 ZYCMDAOGHIEALJ-IBGZPJMESA-N 454.552 3.071 0 40 JGAB O=C(NCCc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 25719157 HSAWCSYELMYWNB-UHFFFAOYSA-N 481.600 3.353 0 40 JGAB C[C@@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1ccccc1Br 27101047 SXMILOQFOZPGSN-CYBMUJFWSA-N 450.358 3.221 0 40 JGAB Cc1nc(CN2CCN(C(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cs1 28959916 ONNZQHBPLGDDNZ-UHFFFAOYSA-N 453.534 3.426 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2 35529744 ZTFXMCSBNIZBTN-HNNXBMFYSA-N 459.568 3.182 0 40 JGAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)n1C[C@H]1CCCO1 37178534 UCCPHDYFAJUDMJ-PVBBERPISA-N 471.623 3.085 0 40 JGAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2cc(Br)ccc21 39556555 ZBDJKYVGUBJEDM-OLWAXZHHSA-N 475.412 3.492 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@@H]1CCCN1C(=O)c1cccs1 96544276 UWRGQICGBPTDBW-HZGBGQKMSA-N 473.551 3.345 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3[C@H]3[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4[C@H]23)cc1 100564988 IVWWHGYUROBTMI-HKHZPIFNSA-N 452.510 3.277 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222652821 LWRYEBNMERAQGD-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1 222852465 ASEFRQCBOLDTHJ-QHCPKHFHSA-N 486.590 3.197 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223498466 TTYPMKQEDFIFBQ-QHCPKHFHSA-N 487.666 3.446 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223611770 AABWJIZCYWQBGR-FQEVSTJZSA-N 481.618 3.468 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224857524 ZOWPAKHBTVXIQD-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224988447 PZGDRQVGUBJEHM-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225070661 OUYGBHXNDXKTRW-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(CC(=O)N(CC(=O)O)c4ccccc4)C[C@@H]3C[C@@H]21 257225066 FERMPNBEGOMHDR-ADYBXSNGSA-N 480.561 3.449 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 260737211 LLIHNSCTAMFTBC-GOSISDBHSA-N 480.030 3.211 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)cc1 408554082 BLJSMYCSVGOWIE-GOSISDBHSA-N 460.552 3.301 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 408643733 RJZRJIGVPFTRJQ-MAWNLIQYSA-N 458.514 3.489 0 40 JGAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 409091093 TXXRWDRMVOCPHI-FHXOWUIVSA-N 458.467 3.441 0 40 JGAB Cc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1C 409120706 SCNKKOLUYDFDHP-UHFFFAOYSA-N 450.004 3.380 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409128473 IJLXQVUFWJTDNP-HNNXBMFYSA-N 467.551 3.306 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC 409129253 FWGZKONKOUQGES-KPKJPENVSA-N 477.276 3.210 0 40 JGAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)COc1ccccc1OC)C2 643575479 GJZKXNBWLLXKOZ-UHFFFAOYSA-N 456.539 3.180 0 40 JGAB Cc1cc(=O)c(O)c(C2(CC(=O)NCCCCCc3nc4ccccc4[nH]3)CCOCC2)o1 1547138248 DALAGGHLWHTNOB-UHFFFAOYSA-N 453.539 3.498 0 40 JGAB biogenic COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2coc3ccc(Cl)cc3c2=O)c1O 1547208810 VPIFRPREAIGMGZ-HNNXBMFYSA-N 461.898 3.354 0 40 JGAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)COc2ccc(C)cc2)n1 1372770 DKXQGZWHSQCFCT-UHFFFAOYSA-N 472.505 3.313 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1C 2659376 ZIBXONURBWVBFJ-UHFFFAOYSA-N 458.609 3.430 0 40 JGAB O=C(NCCCO)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1 3188677 QTEPBSJNYWHQIH-JJIBRWJFSA-N 467.529 3.204 0 40 JGAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 3533628 NHPBWYKSWRVLGK-UHFFFAOYSA-N 453.524 3.379 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCc4ccc(Cl)cc4)ccc3c2=O)cc1 4791459 AWTIHYAEAMIPLR-UHFFFAOYSA-N 463.921 3.373 0 40 JGAB biogenic C[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl 8724967 MLKWDZSMYYAXNI-ZDUSSCGKSA-N 450.370 3.163 0 40 JGAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 8828655 WJGZXCDXWQBGNK-OYSWMMLKSA-N 466.534 3.256 0 40 JGAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 8965879 GGBIAHCSOHLLME-UHFFFAOYSA-N 458.547 3.460 0 40 JGAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NC4CCCCCC4)C3=O)CCOCC2)cc1 8991844 JSFVPDYYGIKYBR-QFIPXVFZSA-N 471.598 3.283 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)NCc1ccc(F)cc1 9125231 HBMBMMQSGHQLOE-UHFFFAOYSA-N 450.397 3.239 0 40 JGAB Cc1ccc(NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 9221029 JERYKTKKSKBNBJ-UHFFFAOYSA-N 457.474 3.085 0 40 JGAB COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)c1 9282444 TZKMRHITBYYHBK-KRWDZBQOSA-N 459.550 3.358 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(OC)n1 9354506 BUBVWTHWRQJNLI-UHFFFAOYSA-N 472.567 3.450 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(C)C 9536617 ATEPMIGHEXEVCR-UHFFFAOYSA-N 490.578 3.310 0 40 JGAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9646364 PKQCNGAYUHFZCZ-UHFFFAOYSA-N 460.925 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nncn1-c1ccccc1F 9791561 CEYQUBFIMKBDHB-CQSZACIVSA-N 463.560 3.084 0 40 JGAB COc1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc(OC)c1OC 9888221 SMVIXLWZSIDDIZ-UHFFFAOYSA-N 451.523 3.469 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1C 10442726 IKWNHWBFNWKMPD-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)C[C@@H](C)O1 11028174 DYQJNUZQMRYDIH-ZIAGYGMSSA-N 456.923 3.295 0 40 JGAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2S(=O)(=O)c2cc(OC)ccc2OC)c1 12361753 AGVCXBFVIOXGHW-HSZRJFAPSA-N 458.536 3.316 0 40 JGAB CCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCc4ccc(C)cc4)nnc3c2=O)cc1 12415498 QRABTDBLDQTMQK-IBGZPJMESA-N 459.550 3.472 0 40 JGAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496884 ADXRQEPQUMLPQE-YWNPBTLJSA-N 460.502 3.080 0 40 JGAB C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)oc2=S)C[C@@H](C)O1 12618831 JJXRKAOEKWPGOS-IYBDPMFKSA-N 452.602 3.114 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1F 12641275 JQGNXPDTVJZSHK-HSZRJFAPSA-N 478.524 3.259 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 12807934 DZUJNSPULZEMRO-REWPJTCUSA-N 452.511 3.065 0 40 JGAB COc1cccc(NC(=O)[C@@H](NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 12894185 KOADTXAFRIZXKM-VWLOTQADSA-N 495.601 3.186 0 40 JGAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12922360 NCTHZUCFIQIKEW-UHFFFAOYSA-N 452.492 3.379 0 40 JGAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N2CCCC2)c1 12931005 ZIFVRPYWCGDVHO-XMMPIXPASA-N 489.613 3.188 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2 12981188 ZCWPWHTTWNQWGR-UHFFFAOYSA-N 485.572 3.097 0 40 JGAB CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O 13057074 FRAFHBTWPSPXSV-UHFFFAOYSA-N 489.926 3.293 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NC(=O)NCCC(C)C)nc2ccccc2c1=O 13101890 SAUNDLLYOLYYLD-UHFFFAOYSA-N 454.552 3.358 0 40 JGAB CCCn1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)nc2ccccc21 13112608 VINMICPUXYCESE-CALCHBBNSA-N 456.568 3.497 0 40 JGAB CCOc1cc2c(cc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c3cccs3)C1)O[C@@H](C)C2 13117190 XPGNRFOIVBZEHE-HOTGVXAUSA-N 464.609 3.187 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 13130842 AYJILQQSCDVZML-UHFFFAOYSA-N 489.619 3.130 0 40 JGAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499515 KGNFUOLCJKZIJF-JTHBVZDNSA-N 468.602 3.036 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501640 MSKZBIBLFKQRGY-UHFFFAOYSA-N 496.589 3.224 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2c1CCCC2 14021405 MHEWANHSWJVAFE-HNNXBMFYSA-N 492.619 3.462 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15230369 LTSWLYCCHGXFDP-FDFHNCONSA-N 462.452 3.159 0 40 JGAB COc1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCC1 15477982 KRZSDXRHMNTYCV-UHFFFAOYSA-N 486.377 3.155 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2c(C)nc3cc(C)ccn3c2=O)n1C 15859225 FUZGDAVOJMTYLD-UHFFFAOYSA-N 498.996 3.423 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(Cl)cc3OC)CC2)cc1 15970322 OGKTYFAYGLTIIU-UHFFFAOYSA-N 468.959 3.405 0 40 JGAB CCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 16678295 RLJMWSHDMSBPAY-UHFFFAOYSA-N 474.385 3.492 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCc3ccccn3)c12 16992770 WFRUWVGGPSEWGI-IBGZPJMESA-N 479.537 3.230 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19818508 DIFVHJXYHYZOAD-FGZHOGPDSA-N 467.522 3.205 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005563 DGWXSVIJCHHWQP-OAQYLSRUSA-N 498.557 3.019 0 40 JGAB CCN1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 20079915 CHURGYGCLOHMDA-DEOSSOPVSA-N 475.572 3.046 0 40 JGAB CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc2C1 20084201 MSVQJNHNPBTOCA-JOCHJYFZSA-N 458.522 3.146 0 40 JGAB Nc1nc(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)nc2sc3c(c12)CCCCC3 22000188 YIAOCYKMJXKCJP-NSHDSACASA-N 465.626 3.195 0 40 JGAB O[C@@H](COC[C@@H]1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 22573358 MBOPIIDHRNHUDB-WOJBJXKFSA-N 452.473 3.045 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Cl 22790801 CFQZWPIXMZLGEM-QFIPXVFZSA-N 499.011 3.031 0 40 JGAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cccc(F)c4)c3=O)n2)cc1OC 23125869 NTTPHHMDNWGURV-UHFFFAOYSA-N 450.426 3.360 0 40 JGAB CCOC(=O)C1=C(COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)NC(=O)N[C@@H]1C 23865142 AVSCSPAJUPNRQC-CQSZACIVSA-N 457.552 3.461 0 40 JGAB COc1cccc(NC(=S)NCCN2CCN(C(=S)Nc3cccc(OC)c3)CC2)c1 25388210 MNOXUEMTLLKLFJ-UHFFFAOYSA-N 459.641 3.005 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCc2nc3ccccc3n2C(F)F)CC1 25624777 QHWMEHQEBFXYGN-UHFFFAOYSA-N 468.482 3.180 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(CN2CCOCC2)c1 30862385 KMULBZRYJMCXMK-UHFFFAOYSA-N 458.565 3.028 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)cc1 31584084 ASLXMSXUXOLAPS-KRWDZBQOSA-N 454.552 3.315 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)OCc2cc(=O)n3nc(CC)sc3n2)[C@H]1c1ccc(OC)cc1 32776226 DQYQMFHOHVYUKN-PGRDOPGGSA-N 484.578 3.155 0 40 JGAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(C2CCCC2)C(=O)[C@H]13 33939849 ISEXPHXRTHUVGR-YWZYQIPGSA-N 463.578 3.167 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C1=O 34846973 SZGUPDIXSRETIW-LBFZPMSMSA-N 461.448 3.163 0 40 JGAB Cc1nonc1CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1 36365940 LNQCOSZFQWZLFC-DEOSSOPVSA-N 489.532 3.023 0 40 JGAB CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCC(=O)Nc1ccccc1 38303805 KOVQRCXVOIKEGO-INIZCTEOSA-N 486.326 3.041 0 40 JGAB Cc1noc(-c2ccc(C(=O)N3CCC[C@@H](NC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2)n1 40148938 ABRVKXGOLCOION-LEWJYISDSA-N 497.596 3.413 0 40 JGAB C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698550 VIZYDUOKYBXQIL-YKSBVNFPSA-N 491.679 3.398 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 62416301 JBIAHUBMUFELGH-UHFFFAOYSA-N 499.546 3.230 0 40 JGAB COc1cc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc(OC)c1OC 67300679 BEGWHPZMSJHWHQ-UHFFFAOYSA-N 487.940 3.071 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1F 71326895 XXVVTVQWICPGNP-HXUWFJFHSA-N 457.483 3.072 0 40 JGAB O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(N4CCC5(CC4)OCCO5)c(Cl)c1=O)(C3)C2 100993900 MYDQNQVGQTWGNX-TUKZGULFSA-N 463.962 3.010 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222474762 XXPJBJXTWLHCHX-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222733042 SGRNXBVMNYYQKF-IBGZPJMESA-N 471.623 3.003 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223748017 UCTZXAWPJVVECN-KRWDZBQOSA-N 480.030 3.222 0 40 JGAB Cc1cc(N(CC(=O)NCCOc2ccccc2C)S(C)(=O)=O)ccc1Br 223868560 TXVRKQMHTCVBDZ-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3c4ccccc4C[C@@H]3C)s2)c1 223928796 WNODWENYOVQUEB-INIZCTEOSA-N 471.608 3.218 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 224109713 QWTQLSIYWCDBDF-IBGZPJMESA-N 496.029 3.058 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224148553 UFIUFPLFJGWOPP-JOCHJYFZSA-N 497.617 3.087 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)s2)cc1 224474488 LXWIKTPDVOMFJT-ZDUSSCGKSA-N 462.553 3.016 0 40 JGAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 224515304 XTRNDGDQSGXUIC-VWLOTQADSA-N 496.585 3.409 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC 224530720 JUAQWRLZYIUCIB-JXAWBTAJSA-N 450.447 3.478 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)ccc3OC)S(C)(=O)=O)ccc21 225084061 GOMISBDBPZSNHP-UHFFFAOYSA-N 469.972 3.150 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225173004 OXFIFDHLYLYMNX-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)ccc21 225699742 WBBCKFUTPJFTGL-UHFFFAOYSA-N 495.380 3.374 0 40 JGAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3cccs3)no2)S(C)(=O)=O)c1 225744235 KGWFKMYQYJSWMA-UHFFFAOYSA-N 464.569 3.012 0 40 JGAB C[C@H](C(=O)Nc1ccccc1OC(F)F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 245237731 SZRMKUPJBJVJHI-HUUCEWRRSA-N 460.481 3.311 0 40 JGAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2S(=O)(=O)c1cn(C)nc1C 257201696 AIPRRQKMHNFITQ-QYQUALKTSA-N 470.639 3.282 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1c2ccccc2C[C@@H]1C 260763889 INPHMEYZCNYPRE-MBSDFSHPSA-N 459.612 3.197 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260869383 ASEKQGIDGSWQKD-PMACEKPBSA-N 489.638 3.102 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCc1cccnc1 408561171 RBKUIENAQRJBRD-UHFFFAOYSA-N 476.352 3.340 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c(OC)c1 408659628 MIXHOOLYMSOLAZ-SFHVURJKSA-N 498.532 3.051 0 40 JGAB Cc1cccc(C)c1NC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409377984 LFIWDUSXGQJEEG-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB COc1cc([C@H](CC(=O)NC2CCN(Cc3cccnc3)CC2)c2oc(C)cc(=O)c2O)ccc1O 604405358 ZQQFUVNJRRKGAS-NRFANRHFSA-N 493.560 3.066 0 40 JGAB biogenic O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC1CC1)CC2=O)NCc1ccccn1 958317677 CLOZPDZYWIOHOP-ZEQRLZLVSA-N 488.632 3.413 0 40 JGAB CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)COc4ccc(F)cc4F)CC3)CO2)O1 2037850117 YYCRLHGOAOWOPR-TXTKFYIRSA-N 453.526 3.450 0 40 JGAB COc1cccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1OC 1376259 OXMBIOZMBUTDGM-DEOSSOPVSA-N 489.532 3.090 0 40 JGAB COCCCn1c(N)c(C(=O)NCCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 2247673 NTEAXJHLZBHQSA-UHFFFAOYSA-N 463.538 3.193 0 40 JGAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5nccs5)cnc4c23)CO1 2438561 JGHWVILJQCIHLV-UHFFFAOYSA-N 455.565 3.140 0 40 JGAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 2621718 KXISYCATPMGUHX-UHFFFAOYSA-N 455.536 3.231 0 40 JGAB COc1cc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)ccc1OCC(C)C 2701820 AOMGIWGHJWEDPA-YUSOBQLHSA-N 465.531 3.255 0 40 JGAB CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4791650 OPTUHVYBVOYLTM-QFIPXVFZSA-N 462.594 3.317 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OC)c1OC 8450526 JAWKIEYDPWHWDI-RCCKNPSSSA-N 497.573 3.098 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc1OC 8691486 GIYICWXYEOBLIU-NRFANRHFSA-N 465.428 3.081 0 40 JGAB COc1ccc(C[C@@H](NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2ccc(OC)cc2)cc1 8756638 MORDAKISZJXROT-HSZRJFAPSA-N 452.532 3.461 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1 8994939 BUSJYJQSNCXPND-HSZRJFAPSA-N 472.561 3.461 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1 9106910 UFJBJAXQZQWDIT-IBGZPJMESA-N 464.590 3.200 0 40 JGAB COc1ccc(CCn2c(SCC(=O)Nc3cccc(C)c3)nc3nccnc3c2=O)cc1OC 9405292 JGVROKWKROHHLX-UHFFFAOYSA-N 491.573 3.486 0 40 JGAB COc1ccc(NCC(=O)N(c2ccccc2)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1 9415448 LOJXAZPJDKHGDI-UHFFFAOYSA-N 487.622 3.494 0 40 JGAB C[C@H](Oc1nnc(S[C@H](C)C(=O)N2CCc3ccccc32)n1C)C(=O)N1CCc2ccccc21 9579480 GGLBYZKBQUFBKX-DLBZAZTESA-N 477.590 3.242 0 40 JGAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 9599614 MOFKDHYPSVJFQA-OAHLLOKOSA-N 476.942 3.442 0 40 JGAB COc1cccc(N2CCN(c3ccnc(N4CCN(c5cccc(OC)c5)CC4)n3)CC2)c1 9609808 WLFGVUPBULJMNR-UHFFFAOYSA-N 460.582 3.147 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C)C1CCCCC1 9630801 MAYCYRZJQYAEIH-UHFFFAOYSA-N 464.518 3.439 0 40 JGAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1 10601460 JHZKFNWAPWGYCR-QFIPXVFZSA-N 495.557 3.421 0 40 JGAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)NC[C@@H]1CCCO1 12140599 CEMSBVWXBHJSRY-AWEZNQCLSA-N 487.525 3.167 0 40 JGAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1)C1(c2ccc(Cl)cc2)CCCC1 12163266 BKHLJSARRZLVPP-UHFFFAOYSA-N 491.057 3.205 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1 12342405 DDNVYBVKLPJMEO-UHFFFAOYSA-N 478.636 3.122 0 40 JGAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 12617804 WCSZBRYPROGJAF-SFHVURJKSA-N 458.536 3.438 0 40 JGAB O=C(NCCc1nnc2ccccn12)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 12746527 RRWXHNTYFSXQMJ-UHFFFAOYSA-N 455.927 3.156 0 40 JGAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C 12769922 GQUURFBGUCYSDZ-UHFFFAOYSA-N 496.589 3.029 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)CC2)c(C)c1 12774810 XFGHUIFHXJHVHA-HSZRJFAPSA-N 484.597 3.483 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12776682 BNTPQJZKKJUXOV-UHFFFAOYSA-N 461.490 3.086 0 40 JGAB Cc1nc(COc2ccc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2)cs1 12787301 COQDVRBDMVBVAV-HSZRJFAPSA-N 479.558 3.155 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12798398 MZIUYTUSHOAPBS-DLBZAZTESA-N 474.554 3.136 0 40 JGAB O=C(Cn1nnc(-c2cccs2)n1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 12805439 WOXWNIPZBPLOCU-UHFFFAOYSA-N 459.579 3.363 0 40 JGAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)N2CCCC2)cc1 12895171 YFFQOQCHISJFSY-RUZDIDTESA-N 467.566 3.382 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCSc1ccc(C)cc1 12999686 YMLUAHAQTQSWJA-UHFFFAOYSA-N 450.582 3.145 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)C[C@@H](C)O1 13141284 BXVFDVUEXMNJLA-CALCHBBNSA-N 494.013 3.227 0 40 JGAB NC(=O)c1ccc(NC(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)cc1 13165097 IWNLPDCVANHIKY-HXUWFJFHSA-N 473.485 3.023 0 40 JGAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)Nc1ccccc1 15185771 RAMCSSXAXDONJC-CYBMUJFWSA-N 487.361 3.198 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 15950030 LILSQTWPMQXROZ-UHFFFAOYSA-N 498.432 3.285 0 40 JGAB Cc1nc(COc2cccc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)c2)cs1 16724017 DXJXXGQVRRQWLE-UHFFFAOYSA-N 457.577 3.484 0 40 JGAB CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c1ccco1 19823201 LMTVCXZUKYFBAU-UHFFFAOYSA-N 476.599 3.338 0 40 JGAB CS(=O)(=O)N1CCN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 19866664 DYFFXNPMRFUKSI-INIZCTEOSA-N 456.395 3.039 0 40 JGAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N1CCN(Cc2ccccc2)CC1 22087423 CJVFFJMZIMBHED-MRXNPFEDSA-N 452.536 3.290 0 40 JGAB CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1 22269729 SIEPLLPCIMYGRQ-FQEVSTJZSA-N 469.003 3.171 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2ccncc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698337 HDPCYTZTJFYQDD-QHCPKHFHSA-N 451.523 3.263 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@H](C)N1CCN(Cc2ccccc2)CC1 22938303 IOGUKCVDJOKJMV-KRWDZBQOSA-N 450.539 3.108 0 40 JGAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(Cc2cccc(Cl)c2)CC1 23908781 KGOZLNZIGMOIOA-UHFFFAOYSA-N 476.968 3.039 0 40 JGAB CN1C(=O)N(CC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)C(=O)C12CCCCC2 24591556 UJXJVXVSCDIYJL-MRXNPFEDSA-N 456.568 3.405 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCC3)CC2)cc1 24609181 RROGEBHKLIZMII-UHFFFAOYSA-N 469.607 3.412 0 40 JGAB O=C(Nc1ccccc1-n1cncn1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 24749914 UMLGPYVBWUXFQG-HNNXBMFYSA-N 490.383 3.069 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cc(C)ccc2C)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640227 QKHVNATXISZHEQ-IEBWSBKVSA-N 459.593 3.026 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2=O)c(OC)c1 32721477 OBCKWPAYGNIUFC-OAHLLOKOSA-N 482.562 3.142 0 40 JGAB COC(=O)[C@](C)(Cc1ccccc1)C[C@](C)(C[C@@]1(C)C[C@](C)(C(=O)OC)OC1=O)C(=O)OC 35569275 KKWPTOZVWOLBJZ-ZKGSSEMHSA-N 462.539 3.253 0 40 JGAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)N(C)c1ccccc1 39974820 JQHGEPMXBILXMW-QAPCUYQASA-N 480.970 3.006 0 40 JGAB COc1ccc(OC)c(-c2cc(C(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4cccs4)CC3)[nH]n2)c1 49026696 CYQURUNXXONTNH-IAGOWNOFSA-N 466.563 3.244 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1 49717238 NGFKTZHOSOCGQS-KHTISZTLSA-N 481.936 3.097 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2C)c(=O)c2sccc21 57492927 RPCMNOFSEPSOST-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)N[C@H]1CCc2ccccc21 67208314 YECIWUZSSHGIOT-SFHVURJKSA-N 464.323 3.124 0 40 JGAB COc1cc(CNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)ccc1O 69593023 BZTAHPKXUMGIGZ-UHFFFAOYSA-N 497.504 3.112 0 40 JGAB O=C(CNc1ccccc1Oc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 89847669 ZLZUHLILQQUZOF-UHFFFAOYSA-N 451.548 3.424 0 40 JGAB CC(C)(C)c1cc(NC(=O)NC2CCN(Cc3ccc(F)cc3)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 95351908 ZJGKCHHFIKSOGP-HXUWFJFHSA-N 491.633 3.465 0 40 JGAB C[C@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1 95903344 RAZZYFNQQDIKGG-CJFMBICVSA-N 455.574 3.041 0 40 JGAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc21 102272343 ICPZIQITBPYQCP-OALUTQOASA-N 461.518 3.471 0 40 JGAB CNC(=O)NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 104710276 GMAHKTYDRBPQHA-VQCBNXJZSA-N 473.485 3.451 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 138701071 BFZQTIYZQQLQHI-LJQANCHMSA-N 452.507 3.343 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222630998 JWBXLFFZQWQXMS-CQSZACIVSA-N 467.385 3.492 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222869393 CLBOCUQEDUDIMN-UHFFFAOYSA-N 471.623 3.500 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1 222978404 HIIPASKGBXTRKH-CYBMUJFWSA-N 471.373 3.110 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 223487200 UWJJUUNBKRUWPH-DEOSSOPVSA-N 487.666 3.446 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223573056 WNZPQPFEJOTADD-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB COc1ccc2c(c1)[C@@H](NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC)CC(C)(C)O2 223664491 PMRDNGZPBHVLSD-FQEVSTJZSA-N 476.595 3.305 0 40 JGAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 224098764 YRRBAYKCOPQTBW-OAHLLOKOSA-N 458.631 3.478 0 40 JGAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 224200902 VFDDXPWIZNTDDE-HXUWFJFHSA-N 499.633 3.109 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 224375622 YAXYJRCNNNSCLA-UHFFFAOYSA-N 462.553 3.017 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224567269 WLXWVLCMEKYIOR-JOCHJYFZSA-N 489.638 3.022 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224568165 OAVXGGVHJBTZRJ-NRFANRHFSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224641531 BKUOADJFNDHBKK-QHCPKHFHSA-N 473.639 3.341 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1 224898400 NJMLMTDWEPQULD-JOCHJYFZSA-N 485.562 3.402 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1 225081669 ZGZXQGLUGUBPQJ-UHFFFAOYSA-N 499.570 3.250 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225174290 ILBHCHVMAPQTLD-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225432506 ZMNRZZYACFZBDF-LEWJYISDSA-N 473.639 3.136 0 40 JGAB CCOc1ccc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 225574919 OJGPIYJVLVFHFG-CQSZACIVSA-N 456.511 3.233 0 40 JGAB COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N(C)C3CCCCC3)c(=O)[nH]c2c1 231508709 VTBOPHPRQAMEKM-DENIHFKCSA-N 452.559 3.056 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230400 QPSDGQWNXJKTCR-TZKYFUQOSA-N 494.544 3.068 0 40 JGAB Cc1ccc(C)c(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260926857 JUDOFJTYVZWYSR-GOSISDBHSA-N 466.625 3.131 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c(OC)c1 408660283 NJBKBCXZGFHSQF-NONVMONDSA-N 478.501 3.035 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1 408668632 VFZRQRTVCMIGIW-POCHDABASA-N 490.512 3.360 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1OCC(=O)O 409154044 JQEPKIQFCZTCLS-CXUHLZMHSA-N 476.894 3.487 0 40 JGAB CCOC(=O)c1c(NC(=O)CNC2(c3ccc4c(c3)OCCO4)CCCC2)sc(C(N)=O)c1C 561074796 DSVUKACJNHFDCP-UHFFFAOYSA-N 487.578 3.101 0 40 JGAB Cc1sc(-n2cnnn2)c(C(=O)NCC[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c1C 583652506 BDJYJAYESFEBIK-HZPDHXFCSA-N 479.603 3.103 0 40 JGAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)CC2)cc1 585279958 IECKYWSMMDBDEM-UHFFFAOYSA-N 481.593 3.110 0 40 JGAB 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3.227 0 40 JGAB C[C@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc(Br)cc1 12869332 ITCLMJPJBNNLIO-AWEZNQCLSA-N 456.296 3.238 0 40 JGAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 12896593 MVHVGMDYQLEIIP-MAUKXSAKSA-N 450.944 3.051 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1cccs1)N1CCOCC1 12974399 ZGFHOIBFNSYQBU-RBUKOAKNSA-N 482.071 3.443 0 40 JGAB O=C(C[C@@H]1C=CCC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 12986984 SJCLGYOSWAQKCC-CYBMUJFWSA-N 492.233 3.401 0 40 JGAB COc1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(C)cc5)c4n3)CC2)c(OC)c1 13083120 NEZIYJQHNSYCFE-UHFFFAOYSA-N 488.548 3.321 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc2c(c1)OCO2 13501561 ORYSLTGVYPMCQM-UHFFFAOYSA-N 478.480 3.018 0 40 JGAB CNC(=O)NC(=O)[C@H](C)Sc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 14015985 VEXXCIDLKIYFGL-NSHDSACASA-N 461.341 3.084 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 14094700 MQYNJJQPUCTCDY-AREMUKBSSA-N 462.550 3.063 0 40 JGAB 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JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223283697 MDJJLCZWRJHQDG-QFIPXVFZSA-N 473.639 3.483 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccccc1F 223454246 BQVGISVCEMQMJB-UHFFFAOYSA-N 469.538 3.156 0 40 JGAB COc1ccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224474078 AHQRIJTUMYHZLS-SFHVURJKSA-N 458.555 3.281 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(Br)cc1F 224894573 HNAWOUQICLQHMF-UHFFFAOYSA-N 491.354 3.469 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c(C)c1 225496693 HGZRGLLFUHIQFW-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)cc1 225826443 XNGCQPFCHRVLMF-UHFFFAOYSA-N 452.598 3.405 0 40 JGAB Cc1ccccc1N1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(c5ccccc5C)C(=O)[C@H]43)[C@H]2C1=O 245231469 DAPPNHWZEJNIAA-CQBKDEGDSA-N 452.510 3.277 0 40 JGAB COc1cccc(N(CCCC(=O)NCCCN2c3ccccc3C[C@H]2C)S(C)(=O)=O)c1 260815256 UZMZQKDLPXXFKL-LJQANCHMSA-N 459.612 3.199 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4ccccc4C)no3)C2)cc1 260892825 DTSOYHMVXNCOGC-IBGZPJMESA-N 468.579 3.413 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c(Cl)c1 408636520 RNALXPNDAAUQRI-UHFFFAOYSA-N 451.303 3.075 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 408669798 SBECBNFDFBUCDK-BBASOKLJSA-N 498.535 3.211 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C2=O)cc1 409014238 WRSWTAGZOZENIL-JFENUBAZSA-N 486.502 3.231 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1 409060767 VUMKEPXWDIPELM-JLUQKLKGSA-O 458.538 3.418 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)cc1 409169910 RFNHAZOFGYZKSU-YLJYHZDGSA-N 473.643 3.421 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(Cl)cc2)c1 608927188 PEFOYVHLRUMJFY-UHFFFAOYSA-N 463.899 3.208 0 40 JGAB C[C@H](NC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)c1cccnc1 643558851 UHKKRFLHBNPZFO-NRFANRHFSA-N 464.610 3.263 0 40 JGAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCC[C@H](O)C1 643583921 PBLYFQYOKJFEPW-QHCPKHFHSA-N 450.583 3.379 0 40 JGAB Cc1nn(C)cc1[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)c1cnccn1 922479 XPFJGCZIFXOFRA-DEOSSOPVSA-N 460.582 3.394 0 40 JGAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 1098810 MMKHNMXEUHUDBE-UHFFFAOYSA-N 461.503 3.327 0 40 JGAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373063 STNXBMNGEDFOHV-UHFFFAOYSA-N 486.532 3.376 0 40 JGAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccco2)cc1 1373896 RJRLYRLRLKBAGJ-UHFFFAOYSA-N 498.543 3.438 0 40 JGAB aggregator CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 2616182 OGLSQHPAHPZCLF-KRWDZBQOSA-N 496.969 3.041 0 40 JGAB CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C 2717265 LOPUUPGEFSESFV-WCWDXBQESA-N 487.603 3.332 0 40 JGAB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1 3222226 GCENKEVVFJWUJE-UHFFFAOYSA-N 458.507 3.458 0 40 JGAB Cc1ccc(NC(=O)CN(CCc2ccc(S(N)(=O)=O)cc2)CC(=O)Nc2ccc(C)cc2)cc1 3262832 YESPOIWMOVCRRR-UHFFFAOYSA-N 494.617 3.073 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(C)cc(C)cc4s3)c2)CC1 3430240 ZQEWRKQGTKORFL-UHFFFAOYSA-N 472.592 3.018 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 4400415 HVXTYKCJLGMSOL-HSZRJFAPSA-N 463.563 3.338 0 40 JGAB CC(C)C[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6190473 BHDVUZDXJPNSGW-MRXNPFEDSA-N 477.656 3.392 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCC[C@H](C)C2)cc1 6283280 QDMVAQYEIHQARH-FYSMJZIKSA-N 488.548 3.122 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6501408 VDVJDIXXUWRNPB-QGZVFWFLSA-N 473.599 3.097 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1ccco1 6547357 LSHGMRSGIKCLPE-HSZRJFAPSA-N 464.522 3.216 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 9170449 BABKAYNXVYZGGU-NGSHPTGOSA-N 479.492 3.362 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 9189711 ROTJLQYVRNUNLG-UHFFFAOYSA-N 466.567 3.500 0 40 JGAB CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccncc3)=NN12 9233274 NGNFHADMKSEEGI-SFHVURJKSA-N 477.384 3.139 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1OC 9255584 IWKRRWJDZYLQFG-LNLFQRSKSA-N 479.558 3.394 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccc1 9306643 ACBKAUVWJUMYSK-MSYCTHLASA-N 487.622 3.266 0 40 JGAB CCOC(=O)C1=C(Cn2cc(C(F)(F)F)cc(Cl)c2=O)NC(=O)N[C@H]1c1ccc(OC)cc1 9316347 JEKITLLRKNCYHT-KRWDZBQOSA-N 485.846 3.400 0 40 JGAB Cc1c(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 9411625 IBGBMJYCNKUWRV-UHFFFAOYSA-N 497.621 3.100 0 40 JGAB CCCCn1nc(C)c(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1Cl 9468216 PMOLODHTFNRCTK-BQYQJAHWSA-N 457.021 3.253 0 40 JGAB O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9492465 SOYZESUJNIIQMM-HJFDCUHHSA-N 456.539 3.196 0 40 JGAB O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9508924 ODXWRAHYKLKSIV-UHFFFAOYSA-N 482.562 3.045 0 40 JGAB COc1ccc(Br)cc1CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1 9581515 NWKRDEXEKANSLV-KRWDZBQOSA-N 496.789 3.134 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NC2CCCCCC2)C(C)C)c1 9586517 CSUHCTUOLIZZLS-NRFANRHFSA-N 451.633 3.311 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 9612977 LXLZJRSMFURRKW-HXUWFJFHSA-N 457.939 3.487 0 40 JGAB O=C(CSc1ncnc2sccc12)OCc1cc(=O)n2cc(Br)ccc2n1 9618600 QCJZNZPKDPPTDZ-UHFFFAOYSA-N 463.338 3.297 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2)C1 9713623 XWRDCTIKSQURRH-APWZRJJASA-N 461.609 3.412 0 40 JGAB CCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc2c(c1)CCC2 9782246 CVHAPFSCKVCBRD-UHFFFAOYSA-N 486.638 3.459 0 40 JGAB COc1cc(OC)nc(NC(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)n1 10609366 DJWDMHQWQZBVGJ-GOSISDBHSA-N 498.923 3.190 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCCc2ccccc21 11442580 GYYAAQMTNJFNSM-SFHVURJKSA-N 456.564 3.386 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnnn1-c1ccc(O)cc1 12600941 YKMMCHQIIMENOC-UHFFFAOYSA-N 457.541 3.010 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)c1 12754061 MBKGQYPYNFUVBU-LJQANCHMSA-N 460.552 3.130 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12890224 FLVMMPHTWFTUJF-UHFFFAOYSA-N 461.497 3.025 0 40 JGAB CC(C)[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503210 NXDUWWMKGABVBF-QFIPXVFZSA-N 496.029 3.324 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 14122152 HILWFOGWGXYOBZ-UHFFFAOYSA-N 473.595 3.327 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 14257312 WPVUJHCNRJPVHH-VOMPUTFMSA-N 454.935 3.157 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2F)CC3)ccc1F 15780609 XZRHNYFPAVZCTB-UHFFFAOYSA-N 454.470 3.066 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc(F)c3)CC2)cc1 15987332 JXFLLZYZQGDRKF-JOCHJYFZSA-N 473.570 3.165 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1OC 20005109 ZMTUFRFINVZEMS-OAQYLSRUSA-N 460.596 3.432 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22227916 PMHXBHPWERPNPY-UHFFFAOYSA-N 487.043 3.434 0 40 JGAB COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22227970 WHDXDNGJIPCZSJ-UHFFFAOYSA-N 466.625 3.124 0 40 JGAB C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(c2ccccn2)CC1 23486507 XRMWKMBRCXHAHJ-GOSISDBHSA-N 492.045 3.059 0 40 JGAB O=c1cc(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2ccc(Br)cn12 23717903 UGZSUXNPDULHHB-LBPRGKRZSA-N 454.375 3.192 0 40 JGAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 23733974 BFKZIMIXWOWSAP-IAGOWNOFSA-N 464.559 3.295 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3n2-c2ccccc2)NC(=O)N[C@H]1C 23909280 NMYQXYQHKLEZOC-INIZCTEOSA-N 462.506 3.020 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C)O[C@@H](C)C2 24081853 QHXKCVANFBUUPW-SFHVURJKSA-N 460.596 3.319 0 40 JGAB CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1cccs1 26113992 CKCOKZWLIGUPHX-UHFFFAOYSA-N 499.614 3.260 0 40 JGAB Cc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1F 33310012 WFYSIZALUHWDFU-UHFFFAOYSA-N 491.976 3.284 0 40 JGAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 33787676 GNLYURBWRSSKLX-HXUWFJFHSA-N 483.594 3.141 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 36300717 YLZIVGTWDHNNSW-QPPBQGQZSA-N 456.550 3.150 0 40 JGAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3cccs3)CC1)cn2CCC(=O)O 36354760 QJEVVEJALIVIKF-QFIPXVFZSA-N 457.552 3.130 0 40 JGAB COc1ccc(N2C(=O)/C(=C/NNS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1OC 38166378 ZILGSWPMQHJJLH-RCCKNPSSSA-N 493.541 3.023 0 40 JGAB Cc1nc(NC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)sc1Cc1ccc2c(c1)OCO2 45872057 UEYLTKPNPRSZKM-UHFFFAOYSA-N 495.529 3.356 0 40 JGAB COc1ccccc1C(=O)N1CCCN(C(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1 58180551 DCIYWCPMEXITEX-HXUWFJFHSA-N 464.566 3.314 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)n1 59244726 ICPFGPFVEFGYCH-UHFFFAOYSA-N 452.945 3.181 0 40 JGAB O=C(CN1CCN(C(=O)NC2CCN(c3ccccn3)CC2)CC1)Nc1ccccc1C(F)(F)F 84501727 UCPLIGCLQOMRJZ-UHFFFAOYSA-N 490.530 3.035 0 40 JGAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OCC(=O)OC 149168404 WRTZJGQJVMHHEA-YVLHZVERSA-N 489.347 3.170 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222404619 FGDWBVSHVGSCPZ-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)s1)c1ccccc1Cl 222555523 GHPXMNUCUWIBOR-UHFFFAOYSA-N 477.955 3.371 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 223497508 OVEBUKRJFXTATD-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224733660 PWYSOIJAZAIZJK-OAQYLSRUSA-N 473.639 3.485 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1 224906544 CMXCDBSYHKHCRQ-UHFFFAOYSA-N 464.584 3.224 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225026051 IDIFPKLOZHZCGI-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CC[C@@H](NS(=O)(=O)c1cc(Br)ccc1OC)c1ccc(S(C)(=O)=O)cc1 225098221 QZXGMQYVLAAMNW-OAHLLOKOSA-N 462.387 3.291 0 40 JGAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(OC)cc1)S(C)(=O)=O 225116768 MVQGYQUUFQUMCB-KRWDZBQOSA-N 463.581 3.275 0 40 JGAB CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)s1 225233266 VQMPZZLCICZFOG-UHFFFAOYSA-N 456.600 3.253 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225504473 PLYFCJAHEKBEPA-VWLOTQADSA-N 493.629 3.147 0 40 JGAB COc1ccc([C@@H]2CN(C(=O)c3ccccc3OCc3nonc3C)CCN2C(C)=O)cc1 257249910 JKFQHRVMTZMCFY-QFIPXVFZSA-N 450.495 3.011 0 40 JGAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCCN2C(=O)CNC2=O)n1 257327355 XBAUGVBLYLZGOF-QGZVFWFLSA-N 490.486 3.130 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260771636 WSQITKBPUSKOJY-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 260932831 NDRONHIPQHJQEJ-AUUYWEPGSA-N 473.016 3.166 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408562249 YMQVLYGRTPHVHJ-UHFFFAOYSA-N 466.943 3.175 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408646339 OKWOWIWOAWKFSW-UHFFFAOYSA-N 497.367 3.062 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408647457 SZIYZDZLADGMSP-UHFFFAOYSA-N 472.441 3.010 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1 408657652 HGEZEWQPNLNWRL-LPTQZCDUSA-N 450.491 3.416 0 40 JGAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1 408703228 OZTFAGSPAGZDPK-HXUWFJFHSA-N 487.622 3.397 0 40 JGAB COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 409203370 WTHUYCLXOZZZOE-VIZOYTHASA-N 478.274 3.137 0 40 JGAB O=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(=O)N1Cc1ccccc1 1615096338 QCADCNLAJKTUTI-AMWBNRJOSA-N 476.621 3.309 0 40 JGAB biogenic Cc1c(Cl)cccc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 628824 DPQOQEHJXXYXQJ-UHFFFAOYSA-N 456.395 3.417 0 40 JGAB Nc1nc(Cl)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1 1541326 CVDCXDKZPDUEIJ-UHFFFAOYSA-N 471.682 3.387 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(SC(F)F)cc3)C2=O)cc1OC 2647949 YKDPGOCTOFMLTE-OAQYLSRUSA-N 465.478 3.424 0 40 JGAB CCn1ncc(Br)c1CNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 2809361 LXRJZFTWUGTKSQ-UHFFFAOYSA-N 450.358 3.299 0 40 JGAB C[C@H]1CCc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)sc2C1 3242412 FQFPZTQSHZHWOV-LBPRGKRZSA-N 455.989 3.195 0 40 JGAB Cc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1 3281879 PVBFHLRHACYQCX-UHFFFAOYSA-N 458.561 3.496 0 40 JGAB CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)c3cccc(OC)c3)cc21 8594608 MLZCEDPTHZMWLV-UHFFFAOYSA-N 450.539 3.454 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C(C(=O)c1ccccc1)=NN2c1ccccc1OC 9046573 ZUZQEZAJBSNUGJ-GMAHTHKFSA-N 455.470 3.321 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccccc2Cl)CC1 9063212 CFUCCOVPWNWCJH-UHFFFAOYSA-N 478.014 3.212 0 40 JGAB CC(=O)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1 9101368 XWSNTEQEEDNXRY-UHFFFAOYSA-N 454.477 3.093 0 40 JGAB O=C(Nc1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9125562 INJFUXZYJRGBGX-UHFFFAOYSA-N 469.386 3.426 0 40 JGAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 9284659 ROXGICLSXQXCCT-UHFFFAOYSA-N 466.567 3.383 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1Cc3ccccc3CN1S(=O)(=O)c1cccs1)CC2 9431199 RGDBFXBHVYVUER-OAQYLSRUSA-N 498.626 3.466 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1 9440393 OMCJMSCAPDKZHA-UHFFFAOYSA-N 476.938 3.227 0 40 JGAB COc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 9463624 WNWRPMXJJSOEJT-UHFFFAOYSA-N 474.579 3.075 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(-n3cnnn3)cc2)cc1 9633721 QZZPLKVCMGXUIE-DEOSSOPVSA-N 454.490 3.428 0 40 JGAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)N[C@@H]1CCS(=O)(=O)C1 9689752 KSJRAJGINOHXOF-VZVUQDNOSA-N 480.542 3.165 0 40 JGAB O=c1cc(CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)nc2sccn12 9727091 OPEYWOGVDGVZPL-UHFFFAOYSA-N 462.578 3.364 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc6ccccc6o5)CC4)ncnc32)cc1 9851541 CATCSFNJJZAMKL-UHFFFAOYSA-N 469.505 3.318 0 40 JGAB CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)Cc1ccc(Cl)s1 9861497 VHHLEMMBMPGZRT-UHFFFAOYSA-N 456.033 3.065 0 40 JGAB CCn1c(CN(C)Cc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9865177 VCFGJRKHHMKJTI-UHFFFAOYSA-N 485.635 3.319 0 40 JGAB COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 10014015 FLLHNZVSWHTHQI-UHFFFAOYSA-N 452.576 3.288 0 40 JGAB biogenic O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CC[C@H]2CCCC[C@H]2C1 10028625 CIGFMLYRZOKJDA-RTWAWAEBSA-N 455.628 3.294 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(C)CC(=O)NC(C)(C)C)nnc2N2CCCCC2)cc1 10195395 XDPJOMZHRRQSFV-UHFFFAOYSA-N 458.632 3.031 0 40 JGAB Cc1cc(C(=O)COC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(C)n1C1CC1 10774569 UVJRVMCIFPWXOJ-QGZVFWFLSA-N 462.543 3.406 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1c2ccccc2Oc2ccccc21 11226545 QRZVZIPNYNONCR-UHFFFAOYSA-N 464.543 3.262 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(OC)c2)C1=O 12627519 NBCUYAJYVNWSFE-XMMPIXPASA-N 479.562 3.392 0 40 JGAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1 12932339 DHWHBDIUBCHYCC-UHFFFAOYSA-N 476.346 3.334 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(C(C)=O)cc1OC 13039638 WGPDKSCFEPTBJI-UHFFFAOYSA-N 490.578 3.489 0 40 JGAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506711 FJDDNHVKNDHQSC-XMMPIXPASA-N 463.534 3.474 0 40 JGAB COc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 16248112 KGPLNRCESAPIBM-UHFFFAOYSA-N 472.494 3.440 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)OCc2ccc(-n3cccn3)cc2)ccc1Br 16687255 LJWXAWXRAUKZPA-UHFFFAOYSA-N 464.341 3.242 0 40 JGAB O=C(CCc1nnc2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n12)Nc1cc(Cl)ccc1Cl 17197212 RKUQFTYFSYZMJE-CAOOACKPSA-N 489.340 3.306 0 40 JGAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)o2)cc1 18356729 VDGGDWWRUJZWBK-HNNXBMFYSA-N 487.534 3.456 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 18709031 WFPPXOKLPACEJZ-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(C)C[C@@H]1c1ccccc1 20096098 YGEXIZWGUQSGSC-XMMPIXPASA-N 492.645 3.312 0 40 JGAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccco2)c2ccccc23)cc1C 20574144 CMIXRHWKVCBUFU-VWLOTQADSA-N 461.543 3.492 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@H](Cc1c[nH]c3ccc(O)cc13)N[C@@]21C(=O)Nc2ccccc21 20588479 MVAMSCGVQZGYDK-FLSMRUOLSA-N 496.498 3.180 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)cc4OC)cc3)nn12 21595555 VNUDOCGSGQSLTR-UHFFFAOYSA-N 482.591 3.237 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2)c(OC)c1 21595600 LZNMODVMYAECBH-UHFFFAOYSA-N 454.537 3.305 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)cc1 21849715 ZDPVGODCCFGGQK-UHFFFAOYSA-N 484.574 3.093 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 22229426 FWHSSCXMANRJHR-UHFFFAOYSA-N 470.378 3.075 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 22572756 AERULVCFAULNFX-VZIOXZNFSA-N 463.603 3.487 0 40 JGAB COc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1 22895520 RMBSHQBXKSYSSB-UHFFFAOYSA-N 471.579 3.245 0 40 JGAB NC(=O)c1ccc(-c2nnn(CC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)n2)cc1 23224783 SRWUBPXUOUWBSE-HXUWFJFHSA-N 456.531 3.319 0 40 JGAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1C 28209950 UITVPPXLQNILAG-MRXNPFEDSA-N 456.442 3.341 0 40 JGAB CCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 33637928 LEKHBLPUTKNIHH-INIZCTEOSA-N 462.622 3.124 0 40 JGAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3c(C)c(C)nn(C)c3=O)n(-c3ccccc3)n2)cc1 40050913 BNMRNSPACQNNHW-UHFFFAOYSA-N 471.517 3.354 0 40 JGAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)C1 58949056 LOUCPOJCQMSGJM-HXUWFJFHSA-N 462.594 3.092 0 40 JGAB C[C@@H](CNC(=O)c1cc2nc(N(C)C)n(-c3ccc(Br)cc3)c2s1)N1CCOCC1 71811790 PCZOBQVASPLCGA-AWEZNQCLSA-N 492.443 3.366 0 40 JGAB Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 96402877 VLBXGJZRXFCWFI-ZQAYVECASA-N 455.436 3.445 0 40 JGAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](C)c1ccccc1 101484032 BTSDTKSPMCFTON-BPBCIEFSSA-N 471.623 3.153 0 40 JGAB COc1ccc(CCNc2ccc(S(=O)(=O)NCc3ccco3)cc2C(=O)O)cc1OC 217627690 VCAALGYFBAWBNW-UHFFFAOYSA-N 460.508 3.128 0 40 JGAB CCOCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222885998 XTVSGLJLYLYOMM-SFHVURJKSA-N 460.546 3.346 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222939820 HUVWPVQOOKGCBB-LJQANCHMSA-N 486.421 3.313 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222958613 VYYCVDHDDLGCKT-OAQYLSRUSA-N 480.030 3.440 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1OC 223578116 CBBDNPQONTZPGI-UHFFFAOYSA-N 452.945 3.418 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223811739 YCYDSERFHGZXLO-QFIPXVFZSA-N 477.602 3.315 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224714666 BIPJJTRLWZVPGZ-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224953551 PJZBKJFDQBDTDJ-JOCHJYFZSA-N 491.629 3.214 0 40 JGAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225557335 ZMGHWRIBQYRWGD-FZKQIMNGSA-N 456.511 3.404 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225580988 FDAUVQCMMUSKOM-SFHVURJKSA-N 477.602 3.096 0 40 JGAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2cccc(OC)c2)cc1 226399771 NFKCNEXNQBINOZ-YWIRWFRESA-N 458.514 3.361 0 40 JGAB COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc2OC)c1 226400150 KQZDGUXTCDGRMF-BQNWQSOBSA-N 458.514 3.361 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 229931950 QYBQUGOQBRFCTC-DVAKJLRASA-N 456.498 3.301 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc(F)cc(F)c3)CC[C@@H]2Oc2ccccc2)CC1 257289449 PYQRHPKFFJESIQ-CVDCTZTESA-N 457.521 3.039 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2c(OC)cccc2OC)C1 260753596 ZTYZHEFBMDHZPG-HNNXBMFYSA-N 482.986 3.083 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(Cl)c1 408594789 QSBIDFTYNFNHTP-UHFFFAOYSA-N 480.030 3.373 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)cc2)no1 408660496 LVKGGFQYJRFVOI-CEMLEFRQSA-N 487.512 3.852 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 408667925 UFSKVGFPHIIUDF-INXQQNHNSA-N 474.557 3.049 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC 408701857 HHJGLRVLAQEUSE-MRXNPFEDSA-N 459.568 3.260 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccco3)c2=O)=N[C@@H]1c1ccc(Br)cc1 408732607 SLMSMZSAWHUWCA-QIPHDZALSA-N 473.348 3.263 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1 408882042 OXEIWUFQBMORHR-CNSVBDKNSA-N 483.977 3.482 0 40 JGAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@H](O)c1cccc(O)c1 524731311 SEXUOQLCNTVBIA-AVRDEDQJSA-N 489.480 3.305 0 40 JGAB biogenic C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2 643564776 FNFYBNNKHNFMFD-KRWDZBQOSA-N 483.531 3.139 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3CCN(C(C)C)CC3)c2C1 643576214 SWNGCKGPYYSUID-UHFFFAOYSA-N 472.674 3.380 0 40 JGAB O=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)ccc(F)c2N1 2048464854 XZISSTDXPBUCJA-DYESRHJHSA-N 456.848 3.023 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 993320 BJEOKLDBPXKLJF-HNNXBMFYSA-N 460.280 3.015 0 40 JGAB Cc1ccccc1[C@H](C(=O)NCc1ccco1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 6552208 OEYXYYSWOFOLBE-QFQXNSOFSA-N 487.560 3.398 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N(Cc2ccco2)C2=CCCCC2)C1=O 8734342 NXULNZYHAQCNLF-VWLOTQADSA-N 465.506 3.305 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C(=O)Cc4nc(C)cs4)CC3)c2)cc1 8745039 ONTAZYQYFRXUNM-UHFFFAOYSA-N 498.630 3.088 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 8778366 LDVAZXKOCURYGH-AWEZNQCLSA-N 453.545 3.485 0 40 JGAB CCOC(=O)[C@](NC(=O)c1cccc(F)c1)([C@@H]1C(=O)N(c2ccccc2)N=C1C)C(F)(F)F 8872996 JRGLSQSBYZGBOU-LAUBAEHRSA-N 465.403 3.459 0 40 JGAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc2c(c1)OCO2 8877010 RIYUFNIMINNVDQ-AWEZNQCLSA-N 494.953 3.427 0 40 JGAB C[C@@H]1CCC[C@@H](NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)[C@@H]1C 9562829 GRGUSWLNVZEAIE-PQNGQFLHSA-N 499.615 3.397 0 40 JGAB CCn1c(SCC(=O)N2CCC(C(N)=O)CC2)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 9585836 YUQZSAKSBIJHEP-UHFFFAOYSA-N 488.610 3.408 0 40 JGAB Cc1c(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c(=O)n(-c2ccccc2)n1C 9647596 HKVJOXLWHPVPEG-UHFFFAOYSA-N 482.587 3.277 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(C(C)=O)cc4)o3)CC2)cc1OC 9671679 DZAJTBKOCAWWHI-UHFFFAOYSA-N 498.557 3.313 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1[C@@H](C)c1ccccc1 9748361 PTWWKWCQGRWXFA-XRHLQHRESA-N 497.559 3.340 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc2ccccc2c1 9761692 VMILHMULIFLBAD-UHFFFAOYSA-N 468.462 3.469 0 40 JGAB O=C(CCCSc1nnc(-c2ccco2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9953216 MTDWOKYBOAELRN-UHFFFAOYSA-N 496.998 3.388 0 40 JGAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 9955256 PRMOGSJPVKSGKW-QHCPKHFHSA-N 484.508 3.269 0 40 JGAB O=C(NCCCOC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10083575 KGPZZZHSUOLHLX-UHFFFAOYSA-N 450.026 3.157 0 40 JGAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665840 TXDGVLYMSINQQC-UHFFFAOYSA-N 471.418 3.331 0 40 JGAB COc1ccc(Cl)c2sc(N3CCN(C(=O)CS(=O)(=O)c4ccccc4)CC3)nc12 12345125 KEBCKPUWUCDLAD-UHFFFAOYSA-N 465.984 3.081 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1C(F)(F)F 12545006 QPRNJXQBQIIYJU-IBGZPJMESA-N 483.874 3.424 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)NCCCn2ccc3ccccc32)ccc1Br 12552807 RKEAVKNWUVWDMC-UHFFFAOYSA-N 464.385 3.474 0 40 JGAB COc1ccc(NC(=O)CSc2nccn2-c2cccc(C)c2C)cc1S(=O)(=O)N(C)C 12603638 QVUJFIGZJGGZNX-UHFFFAOYSA-N 474.608 3.479 0 40 JGAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1c(F)cccc1Cl 12807086 BYBJOYCLHCJAER-IBGZPJMESA-N 485.984 3.438 0 40 JGAB Cc1ccc(-c2noc([C@@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1F 12854928 MIOWHTHCBMPVKQ-MRXNPFEDSA-N 488.541 3.023 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(Br)c1 12997441 HTHMJVBZXZGJKE-UHFFFAOYSA-N 494.367 3.170 0 40 JGAB Cc1cc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C 13499220 KIWKTOSPSPVASL-IBGZPJMESA-N 476.982 3.405 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13503343 WNDZHYNJXJAHHO-QHCPKHFHSA-N 483.590 3.072 0 40 JGAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2N1 13552003 MUJUUOCMGIKXFU-FQEVSTJZSA-N 472.501 3.176 0 40 JGAB O=C(Nc1nc2ccccc2[nH]1)[C@@H]1CCCN(C(=O)[C@@H]2CS[C@@H]3c4ccccc4C(=O)N23)C1 13690261 OAHGMYYGRBDOPI-NTDBCUBYSA-N 461.547 3.010 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)cc1C 15019704 ZGZOHCAPRQMMAB-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20019550 FKUZVAHZDHZJCW-CVEARBPZSA-N 450.557 3.037 0 40 JGAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C)cc1 20236272 IODDBMHBZQQWLD-UHFFFAOYSA-N 467.547 3.245 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22227914 GSFVMBCQKQWDDE-UHFFFAOYSA-N 473.016 3.044 0 40 JGAB CC1CCN([C@H](CNC(=O)c2ccc(CCNS(C)(=O)=O)s2)c2cccs2)CC1 22681155 GMEWXWPXWTYFEF-QGZVFWFLSA-N 455.671 3.104 0 40 JGAB COc1ccc(NC(=O)NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1 23496640 MXPDFJWYOKNYEK-UHFFFAOYSA-N 456.886 3.407 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCCC4)cc3)C2)cc1 24115793 XAHIXWGCRLWLJL-JOCHJYFZSA-N 471.623 3.008 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C 31157499 ZVFMDVFPBVFGPG-BLQNBILZSA-N 474.550 3.413 0 40 JGAB biogenic,in-vitro O=C(NCCN1CCCCC1)c1nnsc1NC(=O)N1CCC(Cc2ccccc2)CC1 33428933 ICUAMYQJZAUODN-UHFFFAOYSA-N 456.616 3.240 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1)[C@H]1COc2ccccc2O1 35074894 PSKLOHSVBVBPEG-GHEQTVGYSA-N 460.486 3.423 0 40 JGAB CN1CCN2c3ccccc3C[C@@]3(C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N=C3O)[C@@H]2C1 35877379 WCENQFFHLMJQPZ-PGRDOPGGSA-N 458.440 3.492 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1C(=O)c1ccccc1 36379763 DVNWALIELXITSA-UHFFFAOYSA-N 481.549 3.002 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](Cc1cccc(F)c1)n1nnnc1C 40128654 CTHUENPAAFYOOG-QFIPXVFZSA-N 486.573 3.026 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415540 RSJHDHWPFCIMGL-VWLOTQADSA-N 478.593 3.387 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57594784 GVEGBVWPWNISOA-JOCHJYFZSA-N 480.569 3.003 0 40 JGAB COCCn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57615836 NQCZASAFMXCRTN-UHFFFAOYSA-N 450.518 3.119 0 40 JGAB CCN(C(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)c1ccccc1 67197259 JQXPUMGKVOGHCF-UHFFFAOYSA-N 452.312 3.374 0 40 JGAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1C 67205706 SUPGQVWYZZUKGN-UHFFFAOYSA-N 477.542 3.300 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c1 67219240 FRLDMAPHPISKOD-UHFFFAOYSA-N 490.451 3.008 0 40 JGAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)c1 108155532 QLGAMINHWLMOEB-UHFFFAOYSA-N 453.520 3.221 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2OC)cc1 139073729 FSBVVRVNKGKUHK-UHFFFAOYSA-N 462.886 3.426 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222426734 XHWKPYFORDCPAP-IBGZPJMESA-N 473.639 3.222 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223497652 CBNKCRGPTKTIQO-XMMPIXPASA-N 487.666 3.446 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223576695 JEBMDHCDQOZRTK-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224088571 JDSFVRWCKIUNKA-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB CC(=O)c1cccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c1 224850337 AATYPTNMAAQCIP-UHFFFAOYSA-N 452.960 3.284 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225081082 QEOYFNUNJQFCFF-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502535 WAGLUPXCPLPECA-SFHVURJKSA-N 480.030 3.356 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3cn4ccnc4cn3)C2)cc1 257233305 GORONTCCZZOISK-SFHVURJKSA-N 458.522 3.208 0 40 JGAB COc1ccc(C)cc1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257261530 LHSMKLICJPDPIV-NVQXNPDNSA-N 497.611 3.145 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260959694 KXTIVYVAONCLAO-RTWAWAEBSA-N 473.639 3.136 0 40 JGAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(OC)cc1Cl 408586913 ABBPMMXODCPGQH-UHFFFAOYSA-N 456.948 3.452 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)C(=O)N1CCOCC1 408591668 IZLXCHDRUNYKQC-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB Cc1cc(OC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408643223 QNSIQSPYYGNYKI-ILWGZMRPSA-N 458.514 3.405 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@@H]21 408648444 YFFLXTLTFFTYKM-FLBJFFONSA-N 462.477 3.486 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408652143 FKVAMSZPSMRXDJ-KRWDZBQOSA-N 456.470 3.317 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1 408667607 UMXGKHRJLSOOFP-SFTDATJTSA-N 476.485 3.114 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 409057703 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COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(Br)c1 9526097 BSMVPKRXWVUYPN-UHFFFAOYSA-N 457.346 3.025 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)N(C)C)cc1 9613074 SLEZRUPRYHGPTI-GLDPYIMESA-N 473.639 3.395 0 40 JGAB O=S(=O)(c1cccc(CSc2nc(C3CC3)n(-c3ccccc3)n2)c1)N1CCOCC1 9669982 OUVFZUPLBFNFNZ-UHFFFAOYSA-N 456.593 3.458 0 40 JGAB Cc1ccc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)cn2c1 9793066 FHVCGSZYHPPUFK-UHFFFAOYSA-N 471.564 3.006 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Cl)c(Cl)c1 9793293 UKZVUUXPABSXHX-UHFFFAOYSA-N 451.354 3.339 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9835459 UKLLINVWTFYNJC-FQEVSTJZSA-N 499.011 3.126 0 40 JGAB Cc1nc(SCc2nnc(-c3ccc(Cl)cc3)o2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525395 SHAZYMSGRNKTPN-UHFFFAOYSA-N 472.958 3.450 0 40 JGAB CCCCn1c(S[C@@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O 11514235 VJBMMBPNQYISRF-JKSUJKDBSA-N 485.697 3.391 0 40 JGAB CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccccc3Br)ccc21 12180484 ODHDFLMKMOKVOZ-UHFFFAOYSA-N 459.387 3.352 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1c(F)cccc1F 12606311 WLUKLZHADXVKTC-UHFFFAOYSA-N 465.522 3.228 0 40 JGAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 12697648 DYCFUENKCAIKRX-FTJBHMTQSA-N 498.535 3.407 0 40 JGAB NC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc2c1CCC2 12707442 GRTBLLLZBHGHTE-UHFFFAOYSA-N 480.571 3.418 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4cc(C)ccc43)CC2)cc1OC 12798612 PXQQKIAZYWWHEW-UHFFFAOYSA-N 458.580 3.392 0 40 JGAB O=C(c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12890859 WTBKVYHDLJWWEO-UHFFFAOYSA-N 466.332 3.216 0 40 JGAB COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1 13505656 FTRDZDZCEPBMOV-UHFFFAOYSA-N 458.584 3.266 0 40 JGAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509198 XONFUOXAGNMCRQ-SANMLTNESA-N 487.560 3.285 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 13572306 DTFTUKYPNVNCJV-DOTOQJQBSA-N 471.604 3.101 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 13572607 ICQFDQPSUFREQE-QWHCGFSZSA-N 479.425 3.082 0 40 JGAB Cn1cccc1C(=O)NC(=O)CSc1nnc(Nc2cccc(Br)c2)s1 16543212 FNZGRCUDVUTRCT-UHFFFAOYSA-N 452.359 3.431 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20456987 BNCXXMSWDXGZNC-UHFFFAOYSA-N 491.635 3.039 0 40 JGAB COc1ccc(C2=NN(C(=O)COC(=O)c3ccccc3NCCO)[C@H](c3ccco3)C2)cc1 21170371 HGDVJILXRWDHFS-QFIPXVFZSA-N 463.490 3.227 0 40 JGAB COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)C[C@@H]3Nc4ccccc4NC3=O)cc2)c1 22709326 YUYBDVWPFXCRIK-QFIPXVFZSA-N 473.485 3.496 0 40 JGAB CCOc1ccc2nc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)sc2c1 22924303 FJPKWSUMMQHRIG-UHFFFAOYSA-N 454.552 3.180 0 40 JGAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)N2CCCCCC2)CC1 22928731 MRHHGDIVUJDBMC-QHCPKHFHSA-N 462.638 3.301 0 40 JGAB CN1CCN([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccco2)CC1 22938358 LCMXBMCDASWHHC-SFHVURJKSA-N 459.344 3.416 0 40 JGAB COc1ccc(C)cc1NC(=O)[C@@H](Sc1nnc(C2CC2)n1CC(N)=O)c1ccccc1 23350742 PPYQCLYUTZRUGO-FQEVSTJZSA-N 451.552 3.430 0 40 JGAB CC(C)Cn1nnnc1Sc1nc(CN2CCOCC2)nc2sc3c(c12)CC[C@@H](C)C3 24527916 RZPCXADLBUDYFC-CQSZACIVSA-N 459.645 3.442 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3nc(-c4cccs4)oc3C)cc2)CC1 25030141 LDDHEQPUCMGXHQ-UHFFFAOYSA-N 474.608 3.219 0 40 JGAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1Cl 25315313 MTLGXPSLEFZOAI-UHFFFAOYSA-N 490.965 3.033 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 32721788 ZAZIKUMTEAAROE-ZDUSSCGKSA-N 457.499 3.333 0 40 JGAB COc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)cc1OC 32996022 VOZWKDIQRLHDTR-UHFFFAOYSA-N 451.508 3.465 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccccc3C(=O)OC)ncc2S1(=O)=O 33039617 AAIOVDVYDVLIOC-UHFFFAOYSA-N 484.559 3.190 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)CC1 33325578 QBVIHNHAYVFURK-NRFANRHFSA-N 494.617 3.189 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 34854382 UCMORASLBGVQJL-UHFFFAOYSA-N 473.986 3.489 0 40 JGAB COc1ccc(-n2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2-c2cccnc2)cc1 38487704 WFRZKXLQVOUYTC-UHFFFAOYSA-N 459.506 3.328 0 40 JGAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)NC(c2ccccc2)c2ccccc2)c1C 39992620 OWCWFIUYMMXUNP-UHFFFAOYSA-N 454.596 3.436 0 40 JGAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)C1 40388933 UKFYMSWYWAJEKV-YGRLFVJLSA-N 450.326 3.378 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 44140481 ZSTMSPLLQNFGCS-LJQANCHMSA-N 451.548 3.435 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 48364657 YIQSUXUEHREUNI-INIZCTEOSA-N 463.987 3.086 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589729 LAHTYGUMWIUKCR-JOCHJYFZSA-N 464.570 3.303 0 40 JGAB O=C1c2cccc(N3CCN(Cc4cccc5cccnc45)CC3)c2C(=O)N1C[C@H]1CCCO1 59322713 FCDTZGBUXCBFGM-OAQYLSRUSA-N 456.546 3.332 0 40 JGAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n2)cc1OC 61719304 JZCIUCAAIIBOOU-UHFFFAOYSA-N 451.479 3.131 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncc(-c3ccc4c(c3)OCCO4)n1CC)n2C 69905984 WOBHLDLXXURADN-UHFFFAOYSA-N 496.593 3.170 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)c2cn(-c3ncccc3-c3nc(CC)no3)cn2)CC1 71768250 UETPTMAHOBIPBX-UHFFFAOYSA-N 473.537 3.241 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)N4CCCN4[C@H]3C2=O)cc1 102690103 UTSUDAAGHVRURF-VAMGGRTRSA-N 456.340 3.383 0 40 JGAB Cc1ccc(CNC(=O)[C@@H](C)N2CCCN([C@H](C)C(=O)NCc3ccc(C)cc3)CC2)cc1 104884422 YHFFZNMRHGPUCJ-DHIUTWEWSA-N 450.627 3.021 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1 108099919 CVQBXVMFEZSEHG-UHFFFAOYSA-N 489.985 3.189 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCC1 222686301 XSFNFNUGRGDXAE-MRXNPFEDSA-N 460.552 3.132 0 40 JGAB COc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223524568 IELFJJYVYVORCA-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223644402 BDLBZTGODKVYOJ-ZRBLBEILSA-N 467.610 3.360 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224289859 DEJPHJZSBNXTBA-LJQANCHMSA-N 496.029 3.058 0 40 JGAB O=C(CSCc1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224397404 XWNRLUHMUUPFJC-UHFFFAOYSA-N 466.600 3.429 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1 224424379 ZJFZVXUZEFOBPU-UHFFFAOYSA-N 480.999 3.391 0 40 JGAB COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 224505229 DVTRQNWLRLISDA-RUZDIDTESA-N 496.585 3.464 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225104754 CWBYPRGXUFGNSD-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O 225300429 OZIWQBBGTVWQIJ-UHFFFAOYSA-N 496.589 3.205 0 40 JGAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)SC[C@@H]2N1 257198636 FEXNMOZXUCJPAI-LEYDWFDHSA-N 458.672 3.134 0 40 JGAB COc1ccccc1[C@H]1CN(C(=O)c2ccccc2OCc2nonc2C)CCN1C(C)=O 257229533 FYLMRJNHNKUILP-OAQYLSRUSA-N 450.495 3.011 0 40 JGAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(Cc3ccccc3)CCOCC1)C2 257339129 ZAHUTVCYAISWPQ-INNMJMHTSA-N 461.606 3.094 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C1 408586836 CBTQCZSKDWHMIA-CQSZACIVSA-N 466.943 3.159 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCCCn1ccnc1 408592856 MEBGXDYSMDTGCM-UHFFFAOYSA-N 488.997 3.263 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Cl 408593762 OCVUIQDTGPQYSZ-AWEZNQCLSA-N 472.394 3.018 0 40 JGAB CCOC(=O)COc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OCC 408815435 HRNGRQVBYUUGCE-JYRVWZFOSA-N 491.303 3.298 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 408931229 IRQPCCAWCWCCJR-WQRHYEAKSA-N 458.467 3.443 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)cc1 409054445 ACNAMJUDNCBNLP-UHFFFAOYSA-N 453.568 3.166 0 40 JGAB Cc1nc(Nc2nnc(C)s2)cc([C@@H]2CCCCN2C(=O)/C=C/c2c(C)nn(C)c2C)n1 585292914 UIHCZAILZFLFFA-YXBWYFRISA-N 452.588 3.806 0 40 JGAB CC(=O)N1CCCN(C)CCN(C(=O)c2cccc(OCCN3CCCC3)c2)Cc2ccccc21 643554065 JYDABTNKDZHKGX-UHFFFAOYSA-N 478.637 3.492 0 40 JGAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cn2cc(C)cn2)Cc2ccccc21 643581408 QIPBGIDKHOSNRI-UHFFFAOYSA-N 474.609 3.264 0 40 JGAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)COc4ccccc4)C[C@@H]2CO3)c1 1772594803 XTNHNEADKWFIOM-JOCHJYFZSA-N 487.556 3.285 0 40 JGAB CCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3cccc(OC)c3)c(=O)c2c1C 3520376 UWTFXKOJZLNAPP-UHFFFAOYSA-N 459.593 3.278 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1)c1ccco1 4411557 RXMFIRVLSGYQLZ-UHFFFAOYSA-N 459.568 3.382 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1 6550865 VLCJQBWXQNBBIA-UHFFFAOYSA-N 490.563 3.227 0 40 JGAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4cccc(F)c4)ccc(=O)n2C3)CC1 8300432 QWBZVNHJLZKKGG-ZWKOTPCHSA-N 467.545 3.061 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21 8969472 KZEUTKQNAREPMT-NCXUSEDFSA-N 455.301 3.346 0 40 JGAB Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nnc1SCC(=O)N1CCc2ccccc21 9031216 HRZWVGVZDWZOJX-UHFFFAOYSA-N 459.934 3.470 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)sc2c1CCC2 9317578 LLDVYCXPFGNKBB-HSZRJFAPSA-N 455.536 3.209 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc12 9365458 DHUCLBVEIGJIST-UHFFFAOYSA-N 460.625 3.350 0 40 JGAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9444964 NTUZEPGBFIFGDK-GMAHTHKFSA-N 486.663 3.021 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@H]1CCSc2ccccc21 9548895 KWEVQKHDIYJMKK-SFHVURJKSA-N 487.603 3.122 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)cs2)cc1 9549686 YBFAQEYXEUMZKO-AWEZNQCLSA-N 478.621 3.285 0 40 JGAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccc2c(c1)OCCO2 9569063 CRLIFZATYYOLCZ-UHFFFAOYSA-N 483.937 3.180 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3ccncc3)n1C1CC1)CC2 9593912 FMBQJQWUSCGYMZ-UHFFFAOYSA-N 451.552 3.369 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C)c(S(=O)(=O)NCc2ccccc2)c1 9603671 NCQFSUYONAFTFQ-UHFFFAOYSA-N 490.585 3.372 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1 9765605 ZNZICRBQULDCEC-UHFFFAOYSA-N 450.944 3.366 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@@H]1COc2ccccc2O1 9791986 UIKLZMYSBVLURG-MRXNPFEDSA-N 451.479 3.220 0 40 JGAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cs2)cc1 9813521 CICLEEVSCASMQL-UHFFFAOYSA-N 499.614 3.427 0 40 JGAB COc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 10232741 WZCKPBNIYBFJAH-QGZVFWFLSA-N 452.272 3.302 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 10277618 KYCRTQGNCUKBFI-UHFFFAOYSA-N 489.638 3.200 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccc(C)cc1 10277718 DRHODRAZYHSXKL-UHFFFAOYSA-N 473.639 3.500 0 40 JGAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c(OC)c1 12180269 NWBDQDPCRZKYGR-UHFFFAOYSA-N 487.563 3.497 0 40 JGAB COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccco3)cc1)n2C 12313024 ZBKKIRQUACEPLS-FCQUAONHSA-N 471.560 3.403 0 40 JGAB O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(Br)cc1Br 12793571 OLOFCBFWZGGUJI-UHFFFAOYSA-N 453.094 3.205 0 40 JGAB CC(=O)N1C[C@@H](C(=O)N(CC(=O)Nc2cccc(C)c2C)C[C@H]2CCCO2)Oc2ccccc21 13110127 PIYXLCSKYLMWQN-YKSBVNFPSA-N 465.550 3.064 0 40 JGAB COc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1OC 13562586 WLQDHLJBDIOUJD-UHFFFAOYSA-N 454.552 3.407 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)n1 13944779 AEYNNCUDXFGNAF-CQSZACIVSA-N 474.970 3.413 0 40 JGAB Cn1cccc1[C@@H]1CCCCCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14196716 UQLTUACXTPVRJI-FQEVSTJZSA-N 466.003 3.457 0 40 JGAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 14241984 LRVIOXUHZRTTJB-DNOBIOAJSA-N 471.513 3.110 0 40 JGAB CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c1 14387289 AUKUCNYVTHYOLO-ROUUACIJSA-N 473.595 3.219 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc2c(c1)OCO2 14485023 PVENYQJJTKVGDU-GDBMZVCRSA-N 495.395 3.456 0 40 JGAB CSCC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959955 NYDQPXZBULOORC-FLFXDLLNSA-N 469.994 3.056 0 40 JGAB biogenic C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 17957315 TTYWLNSBPMSQLV-HNNXBMFYSA-N 458.975 3.331 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)c(C)n2n1 19677921 NHYZUTIANNQUAR-UHFFFAOYSA-N 488.639 3.209 0 40 JGAB C[C@@H](NC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 19940471 FYWLATZGWVWMFA-GOSISDBHSA-N 494.617 3.027 0 40 JGAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 20105622 LWYZSBUGINMPAZ-LJQANCHMSA-N 462.568 3.129 0 40 JGAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC 20493451 ZIWHGFIJKQYZRX-UHFFFAOYSA-N 474.564 3.334 0 40 JGAB COc1ccc(Cc2nnc(SCC(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)n2N)cc1 21331817 FHEPJNXDDAGPRQ-UHFFFAOYSA-N 477.594 3.433 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1Cl 22269428 VXDNZVDQKWOKCO-OAQYLSRUSA-N 473.982 3.340 0 40 JGAB O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)CC1)Nc1cccc(F)c1 22800014 BTZAUXAUGGQWOZ-OAQYLSRUSA-N 495.580 3.414 0 40 JGAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853730 GWZSFAUQRMJBDA-HNNXBMFYSA-N 464.389 3.108 0 40 JGAB CCOc1ccc(-c2nc(CC(=O)Nc3ccc(C(=O)NCC(=O)OC)cc3)cs2)cc1 23112336 XZVWTFQHLFISIR-UHFFFAOYSA-N 453.520 3.293 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 23515768 ATATYRAAIFLONM-UHFFFAOYSA-N 456.364 3.067 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1 24684706 VQWXDHHPZVLJLP-UHFFFAOYSA-N 475.476 3.341 0 40 JGAB Cc1ccc(Cn2cccc/c2=N\C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)cc1 24974214 QZPMPSLYUJVXJL-ZIFYCWIVSA-N 465.575 3.043 0 40 JGAB CCN1CCN(c2ccccc2NS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)CC1 32815240 ZUKJMRJGTWPJKI-UHFFFAOYSA-N 486.363 3.229 0 40 JGAB COc1ccccc1NC(=O)c1nnn(Cc2nc(-c3cccc(OC)c3OC)oc2C)c1N 33291744 RRXWUWFRWHPTQZ-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 35343767 GAGJSDDMLPTKKQ-OAHLLOKOSA-N 499.618 3.324 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4CCC[C@@H]4[C@@H]3C2=O)cc1 35851474 YVJLMBZWDDLOBM-MHTWAQMVSA-N 466.921 3.352 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(OC)c(OC)c2)cc1Cl 39986532 DTKFIIYVQMITLY-UHFFFAOYSA-N 456.948 3.405 0 40 JGAB CCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 40033572 GVXYQHHSMRTWAD-GOSISDBHSA-N 462.568 3.074 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1 40160368 UKYSOYKNIJFCOJ-MRXNPFEDSA-N 458.321 3.233 0 40 JGAB CCc1nccn1S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1 41096884 XPTISGISJRUTAI-UHFFFAOYSA-N 470.576 3.345 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)sc2c1CCCC2 44901706 VZMASCMTSLQCEL-UHFFFAOYSA-N 483.587 3.194 0 40 JGAB Cc1cc(N2CCC(C(=O)Nc3ccc(Br)cn3)CC2)n2nc(C(F)(F)F)nc2n1 48302203 QKTKQRWVKLWGQX-UHFFFAOYSA-N 484.280 3.464 0 40 JGAB COc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)n1 48987507 RZICCRQHAMBZLL-UHFFFAOYSA-N 490.497 3.109 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945283 YNXNLNLLNCEOAU-RUZDIDTESA-N 485.588 3.099 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 57415542 HEKRDTWKQWNWLW-RUZDIDTESA-N 478.593 3.387 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 57711460 BQHLZLZKYZYHBS-UHFFFAOYSA-N 462.516 3.185 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCCc3ccccc3)n(Cc3cccs3)c(=O)c21 64817526 RJCKEYWYEHRBRT-UHFFFAOYSA-N 467.620 3.482 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)c2cnn3c(-c4ccc5c(c4)OCO5)ccnc23)CC1 65026755 HQNWAJHFRFKFNJ-UHFFFAOYSA-N 471.517 3.486 0 40 JGAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1CCO 67300614 LPSODZQEXUIODN-UHFFFAOYSA-N 460.361 3.419 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3cc(Br)ccc3Sc3nnnn3C)CC2=O)cc1 69923127 JZGXMHIZAINGEM-CYBMUJFWSA-N 487.383 3.424 0 40 JGAB Cc1csc(N2CCCN(C(=O)[C@H]3CC(=O)N(c4ccccc4Br)C3)CC2)n1 71823407 BTKRDWVNCXSKDQ-HNNXBMFYSA-N 463.401 3.306 0 40 JGAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 96114878 ZHUXRTGHQPBUGS-DHLKQENFSA-N 486.480 3.197 0 40 JGAB biogenic CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 100922486 IVPGAULDPUIBKM-SQRJSLLPSA-N 498.626 3.409 0 40 JGAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1)c1ccc(F)cc1 101226526 APDMPGMVWQZZTG-NUZAXYEPSA-N 451.494 3.164 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 102159122 ZLNXASOEUKLHSA-VKFLQFAXSA-N 499.427 3.153 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)cc1 107812390 PNNPILDBJMSSJS-MRXNPFEDSA-N 483.594 3.373 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222621562 VPXHFXGDSNKSLV-QFIPXVFZSA-N 477.602 3.232 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222795817 APVYVQFLOAWLJE-GOSISDBHSA-N 492.041 3.220 0 40 JGAB CCCNS(=O)(=O)c1ccc(CCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222871650 XPFREDKVZAUIKS-UHFFFAOYSA-N 473.624 3.001 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222961687 QECLMFAMVFXKLU-OAQYLSRUSA-N 481.565 3.064 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223096242 OIZNHYAPCVUGKZ-JOCHJYFZSA-N 473.639 3.438 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 223487263 SWOJJGBGSVVXMR-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c(C)c1 223640961 METULPCNBGDCBP-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224243519 XGGSIVCXUKXCDL-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 224532454 OCGNNTUAHNETNC-FOIQADDNSA-N 462.568 3.277 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225082341 AHQCSKCOCXXTQU-INIZCTEOSA-N 474.564 3.380 0 40 JGAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1 225307960 KKVKOYJMYVCQTH-MRXNPFEDSA-N 462.578 3.245 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225687079 AWHBOBJPDREUMG-GOSISDBHSA-N 480.030 3.090 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1ccc(C)cc1 225871422 ORKPHYLWLCUKLE-UHFFFAOYSA-N 492.663 3.007 0 40 JGAB CS(=O)(=O)N[C@@H](CC(=O)NCCNc1ccnc2cc(Cl)ccc12)c1ccc(F)cc1 225944298 ZBNVDIZXHUTLNT-IBGZPJMESA-N 464.950 3.236 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1Cl 226061869 FNMOUYVCSMBYAB-UHFFFAOYSA-N 494.013 3.163 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229631 CEHDLBQCOWSSTJ-UPUUWEMXSA-N 452.482 3.190 0 40 JGAB O=C(c1ccccc1CN1CCCC1)N1CCOC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257211860 CATRDKGWEDHJFO-RUZDIDTESA-N 453.514 3.290 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2ccc(CNC(=O)c3cccnc3)cc2)cc1 257237124 HFHGXWKELXJKHI-IZZNHLLZSA-N 472.589 3.024 0 40 JGAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(C)c(NCc3cccnc3)c2)CCN1Cc1ccccc1 257245920 IRQSZGVQGPPPGE-VWLOTQADSA-N 457.578 3.075 0 40 JGAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 408554219 BYSVQTWSDBOANF-UHFFFAOYSA-N 468.531 3.473 0 40 JGAB COc1cc(OC)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409097133 FWCCGGGOHGZPCN-CXUHLZMHSA-N 474.311 3.306 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCn1cc(C)cn1 585274154 WULQYZYHZBDOSJ-SANMLTNESA-N 485.556 3.061 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1ccnc1C 585281056 DNWUREFLAXUUAB-MHZLTWQESA-N 499.583 3.369 0 40 JGAB Cc1ncsc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643559117 MNIMVHBBDABOPE-SFHVURJKSA-N 493.029 3.291 0 40 JGAB COc1ccc(CN2C[C@]3(CCN(C(=O)C4CC(F)(F)C4)C3)Oc3ccccc3S2(=O)=O)cc1 1614929729 HNNIFQKWCSUHPJ-HSZRJFAPSA-N 492.544 3.295 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3Cl)c2=O)c1 1330902 NNVGBZBUUSMPEV-UHFFFAOYSA-N 451.870 3.051 0 40 JGAB O=S(=O)(CS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 1587326 GNLWRDUYIDEDLG-UHFFFAOYSA-N 454.161 3.417 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 6227307 FRAZGBIRJVBYIO-WYWXSHKMSA-N 494.594 3.249 0 40 JGAB COCCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6238956 RPWRRHYVEPNBEJ-UHFFFAOYSA-N 453.564 3.213 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccco2)cc1OC 8828853 IYGJSGWQCDPZDO-UHFFFAOYSA-N 484.461 3.362 0 40 JGAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8901509 RFXIFLLVTDWPJK-NRFANRHFSA-N 484.647 3.107 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(CS(C)(=O)=O)cc1 9127436 GZMDABUBLWYQGT-UHFFFAOYSA-N 462.568 3.118 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCCC2)cc1 9317875 YXYHRCNWZCUDNL-JOCHJYFZSA-N 461.584 3.168 0 40 JGAB CCOc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccc(SC)cc1 9355987 RUDGSDYQPRYAPX-KRWDZBQOSA-N 464.609 3.298 0 40 JGAB COCCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1cccc(C)c1 9452256 QKGHZQXLHXYLEE-UHFFFAOYSA-N 476.580 3.409 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9454534 DWODQWMLEFHHNW-HXUWFJFHSA-N 472.636 3.327 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1 9577771 AUPBWXPQSHVKSR-UHFFFAOYSA-N 488.569 3.365 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1 9614017 OCLJPDDIIRXKNK-RUZDIDTESA-N 491.613 3.389 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9642427 VNVVGUUFHVIISN-OAHLLOKOSA-N 492.598 3.336 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(SCc3nnnn3-c3ccccc3)o2)c1)N1CCCCC1 9683501 AVUBEDZTHRCVDC-UHFFFAOYSA-N 483.579 3.179 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)NC(c1ccccc1)c1ccccc1 9726379 LNYCMVQMQSSCNF-MRXNPFEDSA-N 457.577 3.045 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3ccc(Cl)cc3)cs2)cc1 9828635 WQPBEHPSBDADQK-UHFFFAOYSA-N 451.957 3.465 0 40 JGAB CC[C@]1(c2ccc(C)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9847244 PLYUOOAYPNPYOD-AVRWGWEMSA-N 450.539 3.016 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N(C)Cc1nnc2n1CCCCC2 9910166 KPZHMGVOCRDXNL-UHFFFAOYSA-N 467.595 3.064 0 40 JGAB NC(=O)C1CCN(C(=O)CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)CC1 9949079 ZSXDXRQTYJLPEF-UHFFFAOYSA-N 460.563 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)CC2)cc1OC 9950515 WCWJYLCOJHCGIP-HKUYNNGSSA-N 450.601 3.143 0 40 JGAB Cc1cccc2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12 10187099 NGRLUDPWUSFWJB-MRXNPFEDSA-N 476.649 3.168 0 40 JGAB COc1ccc(Cl)cc1N1CCn2c1nc1c2c(=O)n(Cc2cc(C)ccc2C)c(=O)n1C 10272340 VXTWJZLHYPUIED-UHFFFAOYSA-N 465.941 3.376 0 40 JGAB CCOc1ccc(-c2ccc(OCCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nn2)cc1 10336173 ZSNVIBOHNVNKSU-UHFFFAOYSA-N 496.589 3.136 0 40 JGAB Cc1cc(NC(=O)c2ccc(Br)o2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444338 HAZLUVQDTWZLFF-UHFFFAOYSA-N 498.272 3.350 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(N[C@@H]3CC(=O)N(c4ccccc4F)C3=O)ccc2OC)cc1 12605081 WDDWUKUSXMRISD-LJQANCHMSA-N 499.520 3.388 0 40 JGAB COC(=O)c1c(NC(=O)/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCC3)sc2c1CCC2 12625427 YBDRWURUVLBYBJ-MDZDMXLPSA-N 474.560 3.494 0 40 JGAB O=C(CNC(=O)c1ccccc1)NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O 12795788 YDWSEYKDGQFJID-ATVHPVEESA-N 488.363 3.032 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4c(c3)OCCO4)CC2)c(C)c1 12914659 BQBXUJIQNGGVKB-UHFFFAOYSA-N 458.580 3.134 0 40 JGAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)c1ccc(F)cc1 13060992 QKPBRTWWWFQOIN-GOSISDBHSA-N 461.603 3.307 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)sc(C(C)=O)c1C 13075110 SFLGJYDXVDUTLB-OAHLLOKOSA-N 490.559 3.421 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 13786235 UKSMXHCDOPSMEB-OFQRWUPVSA-N 494.610 3.335 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1 14246631 XSTCXZJBZIBTQE-UHFFFAOYSA-N 498.605 3.091 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCC4)cc3)CC2)cc1 15140169 CPOFDMVTEHBYSN-UHFFFAOYSA-N 455.624 3.308 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccccc4F)nn23)c(OC)c1 15783944 OZKXXRTWSBECKC-UHFFFAOYSA-N 462.528 3.135 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 15943794 AKJYPSYIENCAAT-NHCUHLMSSA-N 486.620 3.404 0 40 JGAB CCN(CC(=O)NCc1cccs1)CC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2 16562982 NUUZQRPDQVDYSO-AWEZNQCLSA-N 463.625 3.298 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18523286 PMMIBXMEJSVHSN-JLCFBVMHSA-N 471.469 3.494 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)Oc2ccc(Cl)cc21 20107189 SKMAHCLUWNPCGC-QFIPXVFZSA-N 499.976 3.436 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(C)cc1 20674531 VRLXJTZEGHEUSK-RTWAWAEBSA-N 454.958 3.177 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 22242384 LSCHPVHTZGNKOB-JOCHJYFZSA-N 497.596 3.093 0 40 JGAB CC(C)n1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nc2ccccc2c1=O 27308771 PSPURVUKVSTLMQ-UHFFFAOYSA-N 466.607 3.218 0 40 JGAB COc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)n2)cc1 28634420 CLFBSUSXOZARHF-UHFFFAOYSA-N 498.605 3.043 0 40 JGAB CCOc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OCC 30757746 SGUWXEZUOCXFON-KRWDZBQOSA-N 452.598 3.263 0 40 JGAB COc1ccc(C(=O)NCCOc2cccc3c2OC(C)(C)C3)cc1S(=O)(=O)NC(C)(C)C 32049766 CCDBGGDRIDEGRA-UHFFFAOYSA-N 476.595 3.294 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 32772848 AWISJFKITAHVEH-AWEZNQCLSA-N 471.469 3.463 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)N(c1nccs1)C1CCCCC1 32879888 MGTOBGHDRDDUIU-HUUCEWRRSA-N 483.587 3.247 0 40 JGAB Cc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c3)n2)cc1 33293134 ZHDUUERPUVAGKN-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB COc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)cc1OC 33296773 VQHDUEJWJRCEHI-UHFFFAOYSA-N 450.495 3.053 0 40 JGAB O=C1N=C(O)C2(C(=O)N1)[C@@H](c1ccccc1OC(F)F)NC(=O)N[C@@H]2c1ccccc1OC(F)F 34858485 IMYDVEJDTUXJIH-ZIAGYGMSSA-N 496.373 3.177 0 40 JGAB CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 39986900 QZUQSZHBXPZXMG-UHFFFAOYSA-N 451.592 3.195 0 40 JGAB O=C(NCc1ccc(N2CCC(CO)CC2)nc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 40150212 LGLIDLINITYKQR-UHFFFAOYSA-N 498.580 3.160 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)[C@@H](C)Oc3ccccc3)s1)[C@@H](C)C2 41085430 SWWLSHYYHJOPHD-LSDHHAIUSA-N 458.565 3.392 0 40 JGAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)OC)n1 46085618 XQLQCGREHPFTNC-QGZVFWFLSA-N 479.002 3.043 0 40 JGAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@H](C)C1 57050773 CTCVPFPCNXMMRO-QGZVFWFLSA-N 450.539 3.421 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 57414432 IGGQTEUEHHZWPQ-QHCPKHFHSA-N 452.530 3.127 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415546 HEKRDTWKQWNWLW-VWLOTQADSA-N 478.593 3.387 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 61943406 KYKQEKMECXUNNF-MDTICMOCSA-N 451.910 3.088 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)CSc1ncnc2nc(N3CCOCC3)sc12 67219728 GGKGEMIGTXONSI-UHFFFAOYSA-N 479.971 3.094 0 40 JGAB O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1 95479963 HELQKVVVNVFZML-SNXGKTBFSA-N 450.974 3.358 0 40 JGAB NC(=O)COc1ccc([C@@H](CC(=O)O)c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc23)cc1 96114868 CKSNMFLZWZXKGH-LJQANCHMSA-N 475.453 3.342 0 40 JGAB biogenic CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)cc1 97931216 MDOKGVAPPZOJFY-ZWKOTPCHSA-N 452.858 3.282 0 40 JGAB CCn1c(=O)c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c(O)c2ccccc21 100551416 UCHDCFJXORFIJC-UHFFFAOYSA-N 466.497 3.412 0 40 JGAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 103008213 TVYBJYJBYWOVPY-FBRDOTAASA-N 451.526 3.222 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4)N4N=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 103522375 IEBMDBGXQFLYAN-VPBXCIAMSA-N 478.508 3.407 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723048 GJWTWRXCYSQHOK-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1ccco1 222747076 DWJVYBBASJVZMX-UHFFFAOYSA-N 452.598 3.055 0 40 JGAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 224209917 PDKGXFDBCVTVMD-UHFFFAOYSA-N 478.983 3.273 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224366157 CIHAHVHDIZAWBA-JOCHJYFZSA-N 477.602 3.152 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224528569 RUEOMRJACJEGAM-QFIPXVFZSA-N 489.638 3.022 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(NCc3ccccc3)n2)CC1 225254856 SYOSEGAXYQDJKO-CPNJWEJPSA-N 478.665 3.301 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)COc3ccc(C)c(C)c3)CC2)cc1 225501879 IQCRYXSSQQJYTM-IBGZPJMESA-N 460.596 3.296 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 225605957 JCVBCPFHUUAAKP-MRXNPFEDSA-N 464.559 3.262 0 40 JGAB CCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(Cl)cc4)no3)ccc21 225699626 JNONFZLOGHDFMC-UHFFFAOYSA-N 450.929 3.265 0 40 JGAB Cc1ccccc1S(=O)(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1 257279233 OFRDDXHQFSWCNN-VWLOTQADSA-N 472.607 3.094 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4nccn4n3)C2)cc1 257331668 XTTLIDKFOPYQLA-GOSISDBHSA-N 458.522 3.208 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260979537 NULKWBTYPOHOGI-PMACEKPBSA-N 489.638 3.102 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 408586825 CBAKJOWJELLMDY-QGZVFWFLSA-N 496.004 3.237 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(I)cc1)c1ccccc1 408622267 BSLWQCRAPRSWHL-UHFFFAOYSA-N 458.321 3.476 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408656865 HSFQOGANXXRLGZ-VRAFFPSXSA-N 474.513 3.189 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408660980 NXSFSSCPCKIIIT-NHQIJDEQSA-N 491.382 3.295 0 40 JGAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2 408948977 RUENYDKTBGHODK-ZRELAVNMSA-N 498.988 3.469 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)ccc1Cl 409303218 MIBOUPIFYCWXTR-UHFFFAOYSA-N 461.323 3.193 0 40 JGAB Cc1ccnn1CCC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561573 SNUAHFOVKJOPDK-AREMUKBSSA-N 452.599 3.454 0 40 JGAB Cc1cc(C(=O)N2CCC3(CCCCOCCN(C)C(=O)c4ccccc4OC3)CC2)nn1C 643580099 QLVACUYXVYSVAP-UHFFFAOYSA-N 468.598 3.302 0 40 JGAB COc1ccccc1NC(=O)N1CCC2(CC1)CC(=O)N(Cc1cc(C)on1)c1ccnn12 1772596376 BMBAYTYEAQBMDY-UHFFFAOYSA-N 450.499 3.148 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2cccs2)c1 3284979 VGJNTSPKLJXFIE-UHFFFAOYSA-N 450.582 3.419 0 40 JGAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C 4015592 PVIAVKXZSKFGDZ-VXKWHMMOSA-N 486.565 3.093 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(N)=O)C(C)C)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 6260133 OBVGMDVGIQMXRH-KRWDZBQOSA-N 489.381 3.434 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)NC(=O)NC1CCCCC1 8751370 UBDAKVIKDSUTEQ-AWEZNQCLSA-N 453.381 3.175 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 8982573 ZKGOCFXGKYINOO-NSYGIPOTSA-N 460.559 3.396 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(OC)c(OC)c2)c2cccnc2)cc1 9006518 HSDVWGCOAFTDEH-JOCHJYFZSA-N 456.520 3.052 0 40 JGAB COc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1NS(=O)(=O)c1ccc(F)cc1 9126181 OAQQIUTYQVNVMP-UHFFFAOYSA-N 455.489 3.041 0 40 JGAB Cc1ccc(N2C(=O)C[C@@H](C(=O)NN3C(=O)NC4(CCCCC4)C3=O)[C@H]2c2cccs2)cc1 9167372 DRCREXMRGIPKHH-XLIONFOSSA-N 466.563 3.437 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 9285224 FHPPIIXOBGVNCR-UHFFFAOYSA-N 451.614 3.427 0 40 JGAB Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)c2c1nc1n2CCCN1CCc1ccccc1 9292412 ZWHIXZRBLPATNB-UHFFFAOYSA-N 467.932 3.190 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c(C)n2n1 9377092 YKGWRVYSEZITKD-UHFFFAOYSA-N 482.544 3.114 0 40 JGAB Cc1nc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9378820 FXJBNHXYNROEEV-UHFFFAOYSA-N 496.637 3.176 0 40 JGAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 9424686 JUMCWXATNOIGLB-GIWBLDEGSA-N 474.469 3.453 0 40 JGAB CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC 9540150 FWWBLXWQDYVDTR-UHFFFAOYSA-N 461.511 3.026 0 40 JGAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 9639783 HXNCIPYUPQJYRG-UHFFFAOYSA-N 454.899 3.369 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9643841 NPFWUOCJYQCFHS-UHFFFAOYSA-N 489.597 3.490 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9670354 UAWATTNMIFOKEG-MRXNPFEDSA-N 451.470 3.271 0 40 JGAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)s1)C1CC1 9672334 IRRNWTSPMKZOPG-NSHDSACASA-N 454.599 3.179 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 9690151 QGSLDBYRDMKLIR-UHFFFAOYSA-N 450.495 3.141 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 9743791 SWKKZMRKUOMJMD-SFHVURJKSA-N 467.950 3.167 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)cc1 9784981 UOVZEVDCNUJFGP-UHFFFAOYSA-N 465.944 3.269 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1Cl)OCc1nnc(-c2ccccc2Cl)o1 9791322 UPKJHGUALNRVDZ-UHFFFAOYSA-N 456.307 3.455 0 40 JGAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c1 9905165 GZYFUSSNDKESAB-UHFFFAOYSA-N 452.599 3.437 0 40 JGAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)Cn2nnnc2N)CCCCC1 9971148 XGIZKWMGANTCLV-UHFFFAOYSA-N 461.570 3.243 0 40 JGAB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9974054 PODPFWODSMTNQQ-LEWJYISDSA-N 492.440 3.378 0 40 JGAB CCn1c(CCC(=O)N[C@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9988205 IIQXDPGQHUHGEZ-QFIPXVFZSA-N 496.633 3.204 0 40 JGAB CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1)C2=O 10054673 KJKFYLDLYKDMRZ-LAMFTWINSA-N 470.353 3.215 0 40 JGAB O=C(OCC(=O)N1CCc2sccc2C1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 11447265 ZIRZVWMYXWOTFO-IBGZPJMESA-N 450.516 3.036 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c1 12033638 YPVZWKCJPGXEIC-UHFFFAOYSA-N 492.355 3.308 0 40 JGAB COc1ccc(OC)c([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c1 12361741 MBGOOFPHFSLERM-QHCPKHFHSA-N 458.536 3.316 0 40 JGAB COc1ccc(CCNC(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)cc1OC 12389825 FYONMZTZNKFALK-UHFFFAOYSA-N 470.957 3.265 0 40 JGAB Cc1ccc(NC(=O)[C@@](C)(CC(=O)N2CCOCC2)C(C)C)cc1S(=O)(=O)N1CCCCCC1 12755751 UPJHCEIQOYWFCQ-VWLOTQADSA-N 493.670 3.409 0 40 JGAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13129763 ZMWSLVZUMYTELX-UHFFFAOYSA-N 477.892 3.334 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc4c(c3)CCN4S(=O)(=O)CC)C2=O)cc1 14135746 IUTGXWUNUBKDOP-RUZDIDTESA-N 483.590 3.001 0 40 JGAB COc1ccc(-n2cc3c(c2-c2cccc(Br)c2)c(=O)n(C)c(=O)n3C)c(OC)c1 15109374 YIVPQARFALRUNO-UHFFFAOYSA-N 470.323 3.475 0 40 JGAB COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccc(C(F)(F)F)c1 15676405 BEBDCQQZIVDYLP-IBGZPJMESA-N 479.480 3.239 0 40 JGAB biogenic,in-vitro CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)CC1 15739570 SQFRVZXEJDKRRJ-UHFFFAOYSA-N 489.903 3.464 0 40 JGAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20443907 UAAGJFDHUUXRLO-DEOSSOPVSA-N 478.545 3.468 0 40 JGAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)s1 21011199 OCUGZGFPWBVYHX-UHFFFAOYSA-N 472.474 3.282 0 40 JGAB CCN1CCN(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)CC1 23295926 FVKOULLZHYRDTM-OAHLLOKOSA-N 460.987 3.336 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cnc4c(cnn4Cc4ccccc4)c3)CC2)cc1 25779740 BJJPCARUTUMSMC-UHFFFAOYSA-N 489.601 3.325 0 40 JGAB Cc1ccc(OCc2nc(CC(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)cs2)cc1 26870127 MFNYHUZNDYBFIQ-OAQYLSRUSA-N 451.548 3.455 0 40 JGAB O=C(NCc1cccc(N2CCCC2=O)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32312051 BOYDUUFMGHJWLD-GOSISDBHSA-N 475.998 3.184 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)N2CCOCC2)cc1 32820495 ZZGPMJQTQFIYIS-OAQYLSRUSA-N 455.946 3.041 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(CN2CCC[C@@H](C)C2)cc1 32933022 FYUVVNIYDWNFCT-LJQANCHMSA-N 487.622 3.200 0 40 JGAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)CC1 33309899 LTGKVAFZEUIOOJ-UHFFFAOYSA-N 479.562 3.271 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@@H](C)Sc4ccccc43)CC2)cc1 35392886 FJHVSZDMYYXIFI-GOSISDBHSA-N 487.647 3.113 0 40 JGAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1 36601955 CVCNBTXJWJHBGP-WBVHZDCISA-N 467.389 3.124 0 40 JGAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3C(=O)C[C@H](C(=O)O)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)[C@@]21C 36612005 WXUSZELTMZPETG-CMLUSJELSA-N 450.528 3.270 0 40 JGAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCOCC3)nc2c1=O)Nc1cccc(F)c1 36685836 DRPVJNJXGYIIQC-UHFFFAOYSA-N 483.500 3.274 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 39995744 JHCPFJKNBZSRBC-OXQOHEQNSA-N 451.523 3.137 0 40 JGAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1 58176590 UBRWCKNVXGDMLO-UHFFFAOYSA-N 458.562 3.386 0 40 JGAB O=C([C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 62022781 SFNYGTHKPLBNMX-GOSISDBHSA-N 485.514 3.246 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1N1CCCC1=O 216315953 OCTQJYSCGISFCJ-UHFFFAOYSA-N 457.552 3.249 0 40 JGAB CC(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 223774318 UKXLTZAAIMRKRN-UHFFFAOYSA-N 466.987 3.293 0 40 JGAB CN([C@@H](C(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1)c1ccccc1)S(C)(=O)=O 223795758 KBHVEJSLQWDEOK-HXUWFJFHSA-N 456.568 3.283 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(OC)c(OC)c3)S(C)(=O)=O)s2)cc1 225225746 FCUGLNNRSPJUSU-ZDUSSCGKSA-N 492.579 3.024 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 225438384 VJPHMDHFIWBJSL-SFHVURJKSA-N 477.602 3.098 0 40 JGAB COc1cccc(OC)c1CNC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 225978664 BQUBFBWWCNJRGF-UHFFFAOYSA-N 454.548 3.388 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)CC2)cc1C 226047507 MNZNFKMUKPZXOQ-UHFFFAOYSA-N 496.589 3.102 0 40 JGAB O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(c1ccccc1)[C@H]3C(=O)NCc1ccccc1 245230744 XXVIXUWDEJDMIY-SSBCBVQQSA-N 497.526 3.436 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253487102 DZIALMJGWGUREU-JBXUNAHCSA-N 479.492 3.362 0 40 JGAB Cc1ccc(Cc2nn3c(=O)c(=Cc4cn(-c5ccccc5)nc4-c4ccco4)sc3nc2=O)cc1 254515463 DYEUOEXHQHOAMO-UHFFFAOYSA-N 493.548 3.404 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CN(Cc3cn[nH]c3C)CCO2)cc(C)c1Cl 257278027 OALMZWXTBAZNCC-VWLOTQADSA-N 491.032 3.012 0 40 JGAB CN1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cncc4ccccc34)C2)C1 257300321 RTVGJGHUXCOOPK-LXFBAYGMSA-N 459.590 3.196 0 40 JGAB CCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)on1 257333272 YAXJHFVJQGEDNK-XMMPIXPASA-N 475.973 3.441 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 260815393 XEODBGRDWJDWQL-AUUYWEPGSA-N 452.960 3.388 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 260888398 NBXRTNXARRNUOS-QGZVFWFLSA-N 480.030 3.415 0 40 JGAB O=C(CN1CCC(C(=O)O)(c2ccccc2)CC1)Nc1ccc(I)cc1 408547683 LFTDYVWRTRYGLR-UHFFFAOYSA-N 464.303 3.348 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 408586248 AVBBBYXBMMYNFZ-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 408620130 NAWAFFAGGDYLAB-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c1OCC(=O)O 409203653 ZVLUJIUCINZMMU-WQRHYEAKSA-N 486.502 3.232 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CC2CCN(C)CC2)Cc2ccc(Cl)cc21 643565011 BJZSQZXGJQHLTH-UHFFFAOYSA-N 493.092 3.494 0 40 JGAB Cn1cc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cn1 643565202 FSURCGLVKUNDOP-UHFFFAOYSA-N 452.599 3.273 0 40 JGAB O=C1c2ccccc2C(=O)N1CN(C(=O)C(F)(F)F)c1ccc(I)cc1 983759 LAWPARGTIQMTBL-UHFFFAOYSA-N 474.176 3.440 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2F)C(C)C)c1 2620598 HXFGYUVPPLDBFA-FQEVSTJZSA-N 467.538 3.388 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O 3333075 FLRGHGYGLSPKHJ-UHFFFAOYSA-N 487.468 3.250 0 40 JGAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)COc3ccc4c(c3)CCC4)C2=O)cc1 3561671 MAESVJQWJAPITG-BKUYFWCQSA-N 452.532 3.415 0 40 JGAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 6142836 PEZOUPIZCDTQTC-GOSISDBHSA-N 454.533 3.324 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1 6233554 QCBQUEXFWABPII-QGOAFFKASA-N 478.523 3.017 0 40 JGAB CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 8825791 SEVVUCFTXYZIRC-UHFFFAOYSA-N 484.618 3.460 0 40 JGAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(-n2cnnn2)c1 9253951 XJHCCROFHCYGMZ-UHFFFAOYSA-N 477.502 3.363 0 40 JGAB O=C(/C=C\c1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391656 AAONMKSEBKFXOM-WAQUPRATSA-N 475.570 3.308 0 40 JGAB Cc1ccc(NC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1 9469013 WKZHLAQFVGJFAD-IBGZPJMESA-N 474.583 3.251 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCCCOc1ccc(F)cc1 9593337 UCTURFFMSUQYIM-WAVCKPEOSA-N 456.923 3.369 0 40 JGAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CC(C(C)(C)C)=NN1Cc1ccccc1 9707543 KDCPHMUBONCPOM-UHFFFAOYSA-N 456.550 3.367 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(N4CCCC4=O)c3)c12 9742113 HRRQBTSPFKZTHR-LJQANCHMSA-N 493.589 3.356 0 40 JGAB Cc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747441 IHJCVFRIPHPQLT-LJQANCHMSA-N 463.987 3.337 0 40 JGAB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c(C)c1 9962792 LZYHHPMIOZUSBF-UHFFFAOYSA-N 454.508 3.207 0 40 JGAB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)OC 9972761 GTVFIMHSQYUVEW-LDADJPATSA-N 468.531 3.031 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2ccc(OC)c(I)c2)cc1 10543170 RTXUYMXXPYLMGR-UHFFFAOYSA-N 461.321 3.220 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)C(=O)Nc1cccc(Br)c1 11375352 IVHVWMLEMPXRHG-PBHICJAKSA-N 496.431 3.176 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1 12321339 ZJVHRYKYNMZVBP-UHFFFAOYSA-N 480.517 3.227 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 12587499 PFIBRRBWHMIYRE-JOCHJYFZSA-N 475.526 3.218 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc2cc(F)ccc2s1 12771544 REWJBJBFXWKOIL-UHFFFAOYSA-N 477.583 3.293 0 40 JGAB CC1CCN(Cc2nc(N3CCC[C@@H](C(=O)N4CCOCC4)C3)c3c4c(sc3n2)CCC4)CC1 12848809 NBUMJCNGNSRDGI-LJQANCHMSA-N 483.682 3.487 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 12915612 YPAKAAQYUFMJPD-KRWDZBQOSA-N 458.356 3.203 0 40 JGAB Cc1nc(CN2CCN(C(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)CC2)cs1 12928122 ILJGVSSLWULVAP-UHFFFAOYSA-N 450.564 3.318 0 40 JGAB CSCc1nnc(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)o1 12939946 HEOUTNNJDAETNV-JYRVWZFOSA-N 468.557 3.017 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1C 12993002 QFFHDEZERZHJQD-UHFFFAOYSA-N 488.393 3.262 0 40 JGAB Cc1cc(Br)ccc1NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 13000992 AQCXTNJZHDTJCM-MRXNPFEDSA-N 453.358 3.467 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 14094393 FNRZAQZTVWUYKL-QZTJIDSGSA-N 473.595 3.358 0 40 JGAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)N3CCOCC3)c12 15231392 MLTMYUVWYKLVLE-JCMHNJIXSA-N 474.586 3.325 0 40 JGAB Nc1nc(SCC(=O)NCc2ccccc2Cl)ncc1S(=O)(=O)c1cccs1 16842498 VJKNQQVAPPCIFQ-UHFFFAOYSA-N 454.986 3.015 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4OC)c3n2)cc1 17306512 BUCVYBPEROVTPH-UHFFFAOYSA-N 479.518 3.437 0 40 JGAB CCc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 20610640 BHVPLKSEPWQILE-IADCTJSHSA-N 486.616 3.094 0 40 JGAB biogenic Cc1ccccc1Cn1c(N2CCN(Cc3cccc4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C 22409190 YRFIWDBAEJDIAP-UHFFFAOYSA-N 494.599 3.255 0 40 JGAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1OC 22627397 HYVGIZFDLBBBLQ-HXUWFJFHSA-N 497.577 3.353 0 40 JGAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccccc4Br)C3=O)n2)c(OC)c1 23967722 SQDAWNFHPTVOPS-NRFANRHFSA-N 487.310 3.484 0 40 JGAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccco1 24587247 ILMNFUPIWDMOFI-QFIPXVFZSA-N 453.564 3.059 0 40 JGAB CCOc1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OCC 33416726 QCCOPOBRLMYBSC-RGVLZGJSSA-N 483.546 3.189 0 40 JGAB Cc1csc(SCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)n1 33466860 NQIAUUSYMFTTDR-VIZOYTHASA-N 463.562 3.125 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 34705843 IJQQUPGCVLPSHO-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OCC 38756196 KAIUATYFIOIHKD-MRXNPFEDSA-N 467.563 3.113 0 40 JGAB Cc1cc(N2C[C@@H](C(=O)Nc3cccc(Cn4nc(O)ccc4=O)c3)CC2=O)ccc1Br 40152456 KBGCBVBOAHJVMF-INIZCTEOSA-N 497.349 3.060 0 40 JGAB CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O 45900360 IOHQSZQVFKISLL-UHFFFAOYSA-N 451.508 3.114 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(OC)c1 57315799 XOZNQTGQOLLZQD-UHFFFAOYSA-N 470.595 3.135 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccs1 57416101 AAIGXUMGPMRLOQ-QFIPXVFZSA-N 454.596 3.358 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)cc1 59475258 VOEXZNBWXZTECA-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB O=C(Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)NCCN1C(=O)COc2ccccc21 62602755 HJJMNFLDHGPMEX-UHFFFAOYSA-N 498.333 3.379 0 40 JGAB COC(=O)c1cc(NC(=O)c2cnc3scc(-c4cccc(OC)c4)n3c2=O)cc(C(=O)OC)c1 64787971 QDJWHOQLNXVYRQ-UHFFFAOYSA-N 493.497 3.257 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 67218063 SCWFPRZARBQYGP-UHFFFAOYSA-N 469.906 3.293 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286137 JVDZGFAXWIQUJI-QHCPKHFHSA-N 470.520 3.267 0 40 JGAB Cc1cccc(CNC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301479 ZJIJLPRYGIHTMF-UHFFFAOYSA-N 459.468 3.397 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3OC)cc2)cc1 67896690 HOWYCFVLCRINMA-UFHPHHKVSA-N 490.556 3.346 0 40 JGAB biogenic,in-vitro CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 71186120 SMXWEUNTAFEDHT-SFHVURJKSA-N 488.075 3.287 0 40 JGAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)N4CCC(N(C)C)CC4)cc32)n1 96156395 NURQWNMFABLOCA-JOCHJYFZSA-N 487.608 3.213 0 40 JGAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 197527102 OVQRYEIUFIKBLP-UHFFFAOYSA-N 496.585 3.016 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1Cl 216244027 YHOJGMRDLJNPQV-SFHVURJKSA-N 452.916 3.073 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222542584 CFMXIAGECSXNPO-QQUTXWOLSA-N 483.609 3.058 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222649870 YFQWXAKLYSSLSZ-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225390688 ZZZHRUYQNFPHMK-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225474978 FCVLAZWXBWTUJE-UHFFFAOYSA-N 474.970 3.449 0 40 JGAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1N1CCCC1=O 225490621 PUMNKBRBADCIMA-UHFFFAOYSA-N 459.543 3.300 0 40 JGAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)[C@@H](c2ccc(OC(C)C)cc2)C1 257221882 DQYBLCJDXKKBPL-JOCHJYFZSA-N 453.539 3.089 0 40 JGAB Cc1nonc1CC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257274881 NNAPIKLTLPTMJD-WFBMQCHUSA-N 455.511 3.075 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 260928642 JXRYNRLNXUXFKX-DYESRHJHSA-N 466.625 3.129 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260945419 UYIUVTHWFDUOIC-YJYMSZOUSA-N 491.006 3.305 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1Cl 408575584 FCOQGUTWMDOBCP-LAUBAEHRSA-N 485.968 3.314 0 40 JGAB COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)c(OC)c1 408602001 BLPZHNSWMJRTIW-UHFFFAOYSA-N 483.546 3.496 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408664296 BLZXELTVXOHYLG-UHFFFAOYSA-N 473.334 3.298 0 40 JGAB CCc1ccc(N[C@H]2NC(=O)/C(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1 408780612 GFYXQSDKNGVYAL-NZBVDFHGSA-N 480.615 3.372 0 40 JGAB CCOc1ccc(NC(=O)CSC(Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370119 LJQKSDYNZMIIPK-UHFFFAOYSA-N 482.562 3.440 0 40 JGAB Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 575410511 XLSXRBXIDDFQIY-UHFFFAOYSA-N 473.455 3.258 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1ccnc1C 585274526 ZQDKCNBYXQQCQS-HHHXNRCGSA-N 499.583 3.451 0 40 JGAB Cc1cc(C)n(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cccc(F)c4)C3)c2)n1 585281581 LKVKRMHFSNNMFB-UIOOFZCWSA-N 469.557 3.095 0 40 JGAB CN1CCCN(C(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1 643575768 NYCXFDCZQABMCB-UHFFFAOYSA-N 478.637 3.145 0 40 JGAB O=C1CCN(C(=O)CC[C@@H]2CCOC2)CCN(c2nc(-c3cc(Cl)cc(Cl)c3)no2)CCN1 1615606212 UYWFRVWQNBHOHJ-OAHLLOKOSA-N 496.395 3.015 0 40 JGAB COc1cc(S(=O)(=O)N(Cc2cccs2)Cc2ccccc2F)ccc1-n1cnnn1 934126 CTMWCLSKSUIMIY-UHFFFAOYSA-N 459.528 3.263 0 40 JGAB CCNC(=S)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 2746913 ROJNLRWPUGWHBE-MRXNPFEDSA-N 490.379 3.206 0 40 JGAB CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 3348913 FBGCNLRYMNNKFB-UHFFFAOYSA-N 450.944 3.334 0 40 JGAB COc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)c1 3426096 XLFSJWSVQRLJQA-ZDUSSCGKSA-N 499.383 3.328 0 40 JGAB Nc1c(I)cc(I)cc1C(=O)NCc1ccccc1 4015701 UCILSRZEXWZHLT-UHFFFAOYSA-N 478.071 3.408 0 40 JGAB CCCCOc1ccc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc1 8716671 YIQNLZXVJZKGRA-UHFFFAOYSA-N 476.580 3.067 0 40 JGAB CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 8917539 RPZCXCVSMFZKBE-IERDGZPVSA-N 453.516 3.314 0 40 JGAB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2coc3ccccc3c2=O)cc1 8971375 DQLVRIAWSHDDBU-RUZDIDTESA-N 469.497 3.240 0 40 JGAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 9032388 WYJGRTWBYUSOEM-XMMPIXPASA-N 453.454 3.339 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 9118533 WYBUVCVRIXEAOB-UHFFFAOYSA-N 490.010 3.458 0 40 JGAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)c1 9198840 YTQUZMXWTZMCAA-MRXNPFEDSA-N 470.576 3.088 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1 9207751 KOFPCVKJRPMMQS-UHFFFAOYSA-N 476.599 3.301 0 40 JGAB O=C(Cc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 9217381 RVVJUANDCXEYNF-UHFFFAOYSA-N 498.523 3.319 0 40 JGAB CCCn1c(CSc2nncn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9224049 IEOUFIJJJJCJIP-UHFFFAOYSA-N 498.634 3.340 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nncs1 9303361 ZHKAESGZHFTLSS-UHFFFAOYSA-N 451.965 3.023 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2ccc(O)c(OC)c2)cc1 9347989 FYULVWNYNMVVML-DEOSSOPVSA-N 491.544 3.283 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1 9372905 CVOAEBSBUVTSQH-UHFFFAOYSA-N 453.899 3.318 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C4CC4)s3)n2C)cc1Cl 9426890 CIQCIZMOWNLGJH-UHFFFAOYSA-N 478.003 3.418 0 40 JGAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2O1)N1CCOCC1 9454948 QCVSJVHAIYKEFY-SFHVURJKSA-N 490.887 3.174 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 9510097 MENIAGHACBJWQF-HXUWFJFHSA-N 463.559 3.499 0 40 JGAB COc1cc(C(=O)NCCCN(C)C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9540477 OBHKLQMTEGZZBU-UHFFFAOYSA-N 453.461 3.413 0 40 JGAB O=C(COC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9584767 ZINYXXLEXROHBI-UHFFFAOYSA-N 481.368 3.419 0 40 JGAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccc(-n2cnnn2)cc1 9633493 OOUIUGUZUDNEFX-FQEVSTJZSA-N 476.880 3.443 0 40 JGAB CN(C)CCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2 9747261 RRFHDTPIQLXBJY-UHFFFAOYSA-N 454.518 3.433 0 40 JGAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccccc2Cl)C(=O)N(C)C1=O 9973989 QYJVTCAXXOHQGX-UHFFFAOYSA-N 458.927 3.386 0 40 JGAB O=C(CSc1nnc(NCc2ccccc2)s1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 10092600 BIQVZZJUQDLYRC-MRXNPFEDSA-N 478.621 3.051 0 40 JGAB O=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)NCc1ccc2c(c1)OCO2 11758638 CUCBTGSCVIACAR-UHFFFAOYSA-N 454.899 3.001 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(Cl)cc2)CC3)c(C)c1 12342414 GIFUOGUBUKARCX-UHFFFAOYSA-N 499.054 3.467 0 40 JGAB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(F)cc3C(=O)Cc3ccccc3)ccc21 12428065 LWQCERNXSVZDPV-UHFFFAOYSA-N 453.495 3.242 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2cccs2)n1 12470506 FRGVFUJLFSQFHF-KRWDZBQOSA-N 458.563 3.263 0 40 JGAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(CCNS(C)(=O)=O)cc1 12485666 BBCMHAGHABMTDC-UHFFFAOYSA-N 472.394 3.186 0 40 JGAB CC(C)CCN(CCC(C)C)C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 12620872 GDLVIDPYSNTJPL-UHFFFAOYSA-N 461.024 3.425 0 40 JGAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)c1ccc(NC(=O)c2ccccc2)cc1 12792178 FUWGUCJPYZRGMJ-UHFFFAOYSA-N 461.499 3.217 0 40 JGAB COc1cccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 12802249 JOZMRAOTELLBCD-HNNXBMFYSA-N 460.581 3.251 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cccc(C(=O)NC2CC2)c1 12854757 MNRVLMBZKBFTLA-UHFFFAOYSA-N 455.580 3.155 0 40 JGAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12884221 HAPDIFRKELDXTL-XMMPIXPASA-N 491.592 3.072 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13116888 BVDLZIOMHAPQOU-HXUWFJFHSA-N 493.614 3.124 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1)NCc1ccc2c(c1)OCO2 13501559 NKRYCPNECJVZNK-UHFFFAOYSA-N 466.538 3.007 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508430 ORFHBRANZAGXKL-DEOSSOPVSA-N 479.512 3.317 0 40 JGAB CC[C@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716379 WLILKVMIEXGDKK-OAQYLSRUSA-N 470.595 3.285 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)c1 15350957 CVYZELYYIQGUIO-UHFFFAOYSA-N 491.613 3.479 0 40 JGAB CC1=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1CC(C)C 15867728 WDVRNCPTNUQASN-UHFFFAOYSA-N 458.559 3.371 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 17652617 BOGRQYDRCINRDA-SFHVURJKSA-N 489.594 3.222 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 20489348 KOUMJGSWSPHTRF-HXUWFJFHSA-N 464.584 3.382 0 40 JGAB NS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1 21400526 UUWMIMBVVHJMGN-NRFANRHFSA-N 476.913 3.189 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22781372 HPFHWMQBMLETAY-UHFFFAOYSA-N 459.594 3.402 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc(OC(F)F)cc3)CC2=O)cc1 23116961 VTSUBDCRCPZTTE-HNNXBMFYSA-N 481.521 3.310 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(Oc3cnccn3)c2)c1OC 24576083 LUAWKOVBRMIDDB-VOTSOKGWSA-N 457.464 3.185 0 40 JGAB Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 26944948 SYIOYRUIHICKKM-UHFFFAOYSA-N 474.970 3.175 0 40 JGAB COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C(C)=O)CC3)C[C@H]2C(C)C)cc1 30879886 SKVCXMRGTYXZNK-LSQMVHIFSA-N 469.626 3.360 0 40 JGAB biogenic,in-vitro Cc1cc(CN2CCN(C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)CC2)no1 32748228 UDLMNEMZVQVOCA-IBGZPJMESA-N 453.370 3.389 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cncc(Br)c2)CC1 32882091 SKOWYCGVGYIXMK-QGZVFWFLSA-N 452.736 3.170 0 40 JGAB O=C([C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1)N1CC[C@@]2(O)CCCC[C@@H]2C1 33667141 AKRWSCZQWKMELB-UCFCWBNQSA-N 477.026 3.383 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c(OC)c3)C2=O)o1 34835323 IRZJYZJZPXCNFY-SXGWCWSVSA-N 494.416 3.263 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 44140479 ZSTMSPLLQNFGCS-IBGZPJMESA-N 451.548 3.435 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57608446 TUCGRPHCOMOMLW-OAQYLSRUSA-N 466.586 3.251 0 40 JGAB COc1cccc(N2CCN(C(=O)CCn3nc(-c4ccc(Br)cc4)ccc3=O)CC2)c1 67262846 LVMCWLYQGFHZHH-UHFFFAOYSA-N 497.393 3.420 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N(C)Cc3ccccc3)CC2)cc1 101503671 MIUOSYWHBWQVSL-XPNTWCBSSA-N 485.650 3.243 0 40 JGAB COC(=O)c1ccc(CSc2nnc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)s2)cc1 102245011 CBHWDWXTHQKTGQ-HZPDHXFCSA-N 488.591 3.121 0 40 JGAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)cc1 107706352 OWMGWNUCSUSZAL-INIZCTEOSA-N 460.585 3.138 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1 108103873 SMJUDRDRTCWSRK-UHFFFAOYSA-N 457.531 3.056 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223262520 XVYWTXGGBGCONY-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223741279 SDDQNSQYAKEXAN-HNNXBMFYSA-N 486.421 3.313 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223760368 JXWNJMRKLCLMQH-INIZCTEOSA-N 455.942 3.270 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccccc2)cc1OC 223849873 DOLKFGKOYDILOM-UHFFFAOYSA-N 488.537 3.233 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 223875168 NTQDFZAIQWFRAT-INIZCTEOSA-N 496.676 3.090 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1cc(C)ccc1C)S(C)(=O)=O 224004697 SEPCJLHSHLPOEH-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224151166 GQCGLOSZVZHDJE-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CSCc2c(F)cccc2Cl)cc1 224201390 QOLIAZWGPPPZIL-UHFFFAOYSA-N 460.980 3.158 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224220609 SLUAEQKJYLVRAE-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 224610108 VJUYWAYHCRAQNK-VIFPVBQESA-N 454.521 3.462 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224649196 PEOGXGFSKRLLDS-HSZRJFAPSA-N 491.629 3.480 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224683425 OKBNSRZSLAYNBA-QGZVFWFLSA-N 493.576 3.207 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1)S(C)(=O)=O 224776125 GWEIVEUKGTUGOE-UHFFFAOYSA-N 467.547 3.030 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225055818 AOFSBMNCFBNPMI-FQEVSTJZSA-N 473.639 3.001 0 40 JGAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1 225239514 ZVBWWZCBJPVRPQ-QGZVFWFLSA-N 472.950 3.492 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)CC2)cc1 225501185 HBGAPCBZXNHZPA-UHFFFAOYSA-N 487.622 3.208 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1OC 260800717 VJCDVARZAJMVMY-CQSZACIVSA-N 476.580 3.324 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260880283 BZJNMNHEVHGOQE-UXHICEINSA-N 489.638 3.102 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260938932 ILCXEXBJUIQEDN-CVDCTZTESA-N 491.629 3.356 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1C 408558000 PQLARHBVPSLGJC-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408582513 WURQCGAZJGQPOX-UHFFFAOYSA-N 493.745 3.142 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408595387 RRTBHSNHONIFLK-INIZCTEOSA-N 485.528 3.038 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408654345 BIDUREMNQYHUAD-KFKAGJAMSA-N 450.491 3.416 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408664831 PMAJNFPNPAUOOS-FJFAMUBHSA-N 472.541 3.149 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)N[C@H](C)c4ccccc4)cc3)C(=O)[C@H]12 408670011 WWBJLYBZVBRJNV-GCWRKDHLSA-N 458.514 3.422 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408704353 MJJQOELBNVXVND-INIZCTEOSA-N 476.551 3.208 0 40 JGAB CCc1ccc(N[C@@H]2NC(=O)/C(=C\[C@@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1 408780611 GFYXQSDKNGVYAL-JVIMDNKSSA-N 480.615 3.372 0 40 JGAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCO 409004295 PEYOHAKQNOLTLP-UHFFFAOYSA-N 465.786 3.336 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409269105 FFVVIWZUKUWKHK-UHFFFAOYSA-N 497.573 3.260 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(Cc4nnnn4-c4ccc(C(F)(F)F)cc4)CC3)n2)cc1 556276745 RTBUDIQPVHCJAI-UHFFFAOYSA-N 484.486 3.357 0 40 JGAB O[C@@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCCn3ccnc3)c2)C1 585270465 CZOGMDRANWADQY-RUZDIDTESA-N 455.530 3.134 0 40 JGAB COc1ccc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c(OC)c1 2055785350 IGELUIDMVGRGQQ-RBJSKKJNSA-N 487.556 3.136 0 40 JGAB Cc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 850093 VWWJLEOPOCWMRN-UHFFFAOYSA-N 454.939 3.408 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 1917096 LQXVEPPPMUNENL-HXUWFJFHSA-N 466.490 3.056 0 40 JGAB CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2131965 AKGUUTOJDVYTKL-FQEVSTJZSA-N 464.474 3.042 0 40 JGAB biogenic O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 3297358 VWMNFCNEQKBMSI-RUZDIDTESA-N 461.587 3.151 0 40 JGAB CN(CCNC(=O)NCCCCCCNC(=O)NCCN(C)c1ccccc1)c1ccccc1 5011945 RZLHVRXTQWXMEQ-UHFFFAOYSA-N 468.646 3.418 0 40 JGAB O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(OC(F)(F)F)cc3)c(=O)n1C2 5414981 LXRSIPOIGOOKKT-GOEBONIOSA-N 456.424 3.463 0 40 JGAB biogenic,in-vitro CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2Cc2ccco2)cc1 6088785 NSNNLJZSSXGOIZ-UHFFFAOYSA-N 489.623 3.499 0 40 JGAB COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccnc4)CC(=O)N32)c1 8918562 SOJWHJVYEYLILC-WNCULLNHSA-N 482.540 3.465 0 40 JGAB biogenic COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 8918811 CYPFAVMABMIKHZ-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB O=C(NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9183717 HFRHLZPEXZWGNP-UHFFFAOYSA-N 475.998 3.184 0 40 JGAB O=C(Nn1cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 9219819 YFQOPRCAYJQHSG-UHFFFAOYSA-N 498.790 3.122 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1CCc1ccccc1 9427654 VNHNVIJANZAYAA-UHFFFAOYSA-N 484.578 3.123 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc(C(C)=O)c2)c1 9493910 LGYQLKVORASQFE-UHFFFAOYSA-N 476.532 3.205 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCCC[C@H]3C)CC2)cc1OCC 9584068 CAPXNRNZFNICPS-MJGOQNOKSA-N 453.605 3.079 0 40 JGAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9634559 VBBCICZJEZZYEP-OJLWIZQOSA-N 481.492 3.478 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4cc5c(cc4C(C)=O)OCO5)C3=O)ccc2c1 9645897 DGEBWEDIMZSLJJ-AREMUKBSSA-N 489.484 3.185 0 40 JGAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9662811 AZZITKWCCSJRFM-UHFFFAOYSA-N 477.892 3.334 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)CC2=O)cc1OC 9751042 XYJIEZXWFXACEF-ZBFHGGJFSA-N 485.606 3.019 0 40 JGAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1C[C@H]1CCCO1 9790000 WKLSGFBCYVWSLE-GOSISDBHSA-N 463.625 3.438 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1)c1ccccc1 9851080 QPAFUQMYBWTIDW-NRFANRHFSA-N 457.538 3.062 0 40 JGAB Nc1ccn([C@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1 9968820 UMNYJPCGTIVVSZ-RMTZWNOUSA-N 469.541 3.483 0 40 JGAB CCOc1cc(-c2nnc(NC(=O)CS(=O)(=O)Cc3ccccc3)o2)cc(OCC)c1OCC 10619100 QANDDJYMIFQDQO-UHFFFAOYSA-N 489.550 3.486 0 40 JGAB O=C(c1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665842 ARJJRWDACZYTSR-UHFFFAOYSA-N 453.481 3.465 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)cc1 12236824 RKXZMVMIFFYLMJ-UHFFFAOYSA-N 454.483 3.105 0 40 JGAB CCOC(=O)[C@@]1(CC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497336 UOKRRCFUXFRXEA-RJESQKRESA-N 496.560 3.183 0 40 JGAB Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(C)C)n([C@@H]2CCS(=O)(=O)C2)n1 12777829 JKPXXFDKYOSIIX-MRXNPFEDSA-N 461.613 3.288 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)NCC(=O)Nc1ccc(F)c(F)c1F 12782068 ALCKLWFVCVPQJC-UHFFFAOYSA-N 465.457 3.061 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc3onc(C)c23)NC(=O)N[C@@H]1c1cccs1 12796543 DMEVMMQQJXMHHR-LJQANCHMSA-N 482.518 3.498 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc2c(c1)OCCO2 12822406 XBLGPYVOKNNIJH-AWEZNQCLSA-N 466.506 3.014 0 40 JGAB COc1cc(CN(C)C(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)ccc1OC(F)F 12855898 AGFINDDVRSBOKR-CYBMUJFWSA-N 454.495 3.279 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4ccccc4c(=O)n3CCCOC(C)C)oc(C)c12 12925095 ARIMOUQYQHGMBF-UHFFFAOYSA-N 497.577 3.389 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1 12993606 CSMBTKQWJNCYAF-UHFFFAOYSA-N 486.569 3.174 0 40 JGAB CCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCS(=O)(=O)C1 13115328 ITCIWGWKJRUOJL-INIZCTEOSA-N 473.624 3.279 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@H]2CCCC[C@@H]21 13121026 URZLKRWPNSYYOT-NQIIRXRSSA-N 462.612 3.430 0 40 JGAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13507090 CWURQMISRACESD-XMMPIXPASA-N 476.533 3.246 0 40 JGAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12 13514440 HSNXZAOXEUSWDX-MKXGPGLRSA-N 455.301 3.346 0 40 JGAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)C1 14239643 LGMCUZRATGZAMZ-MRXNPFEDSA-N 484.496 3.460 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2cc(C(=O)c3cc(OC)ccc3O)cn2)nc1 15232304 PXAWECIQRUFQAD-UHFFFAOYSA-N 478.530 3.428 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 15471031 OULDJNMAHPOPKM-UHFFFAOYSA-N 471.510 3.346 0 40 JGAB COCCNS(=O)(=O)c1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)ccc1OC 15696826 FHVHKISUZNDOLH-QGZVFWFLSA-N 489.619 3.249 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c(C)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968459 JEAYZIJNXCKTJG-LMMUWCHVSA-N 463.603 3.020 0 40 JGAB biogenic CCOc1ccc(S(=O)(=O)N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1 16521706 OYURKUQGLFWHMB-UHFFFAOYSA-N 452.960 3.112 0 40 JGAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 16695290 ZMBPDYOVRWVLSQ-XMMPIXPASA-N 499.658 3.118 0 40 JGAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cc(OC)cc(OC)c5)no4)ccn3n2)cc1 16841999 DVCPKCNDHFQEMS-UHFFFAOYSA-N 459.462 3.287 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)CC2=O)cc1Cl 18158534 OBSHNKLWZGSHCZ-GOEBONIOSA-N 469.929 3.168 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c3)CC2=O)cc1 18244753 REDVOSHNOKUOBM-VSDWSMLSSA-N 474.513 3.499 0 40 JGAB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20467032 BKOSCQUGXVRVGJ-WVGCIGGVSA-N 464.610 3.351 0 40 JGAB biogenic,in-vitro C[C@@H](Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 22820569 HHEOQRCLKDODIK-CQSZACIVSA-N 499.570 3.404 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1 25338209 YRCWPQBDAIKGRO-UHFFFAOYSA-N 499.347 3.369 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1 35392888 FJHVSZDMYYXIFI-SFHVURJKSA-N 487.647 3.113 0 40 JGAB COc1ccc(CCn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1OC 39383809 LEZOVJQMIHXMCV-UHFFFAOYSA-N 471.561 3.378 0 40 JGAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 44803341 YERSQSMASQEMSZ-UHFFFAOYSA-N 492.645 3.141 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2nn3cc(-c4ccccc4)nc3s2)C1=O 49580974 ZWTDBCBJNQYGRY-XMMPIXPASA-N 474.546 3.340 0 40 JGAB NS(=O)(=O)c1ccc(CCNc2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1 67288519 BINFNQGKXFZSMR-UHFFFAOYSA-N 456.543 3.302 0 40 JGAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 78623812 WEVZNIIPUIYUMU-UHFFFAOYSA-N 484.578 3.297 0 40 JGAB Cc1cc(F)ccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89589092 FLKTUMAKUDLSIL-UHFFFAOYSA-N 467.950 3.039 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100537534 RCJCAVHTCVWBRN-CJBAZIHXSA-N 460.324 3.007 0 40 JGAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)NC3CCCCC3)cc1)C(=O)C2 100889283 OIYYHFBPPCMTJI-ZHRRBRCNSA-N 468.641 3.435 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222516663 QFOPHKUQSGMTDO-AUSIDOKSSA-N 489.638 3.183 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223075585 SCTATZLFLJLTTI-QHCPKHFHSA-N 473.639 3.438 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224152990 PTPFLARWGUWHNV-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224626380 FBZNYDIXEZBVHR-VWLOTQADSA-N 495.645 3.446 0 40 JGAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1cccc(C)c1)S(C)(=O)=O 224760015 LQBGVFMIUNSHPW-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CC1(C)C=Cc2c(c(C[C@H](O)C(C)(C)O)c(O)c3c(=O)c(-c4ccc(O)cc4O)coc23)O1 225460814 RQWHAEALNYLBCR-SFHVURJKSA-N 454.475 3.435 0 40 JGAB biogenic,in-vitro Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)c(C)c1 226037716 LWZWJYDRGIONKL-UHFFFAOYSA-N 457.596 3.036 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230657 WBQSTAIPJKTBOG-BTKWVRSESA-N 490.537 3.038 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 257219960 DIZFTDCWXNAAMM-OAQYLSRUSA-N 452.960 3.074 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC[C@H]3Cc3c(C(=O)O)sc4ccccc34)ccc21 257247521 IZIHRHSTJCZRNS-INIZCTEOSA-N 478.574 3.436 0 40 JGAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 257320256 VVYKAUUMUZNRFS-HQZCKYMQSA-N 477.561 3.317 0 40 JGAB COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(F)cc3)CC2)cc1 257326128 WVYCHOIQYJMSAQ-LEOXJPRUSA-N 458.530 3.322 0 40 JGAB CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1ccc2ccc(-c3c(C)noc3C)nc21 257326681 WYEORYVZGRLPEA-NRFANRHFSA-N 462.506 3.304 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1cc(OC)ccc1OC 260795900 MSHZMPTUQIHYNK-QRWLVFNGSA-N 450.557 3.134 0 40 JGAB COc1ccc(N(CCCC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260845754 XRRFMMXZNFRFLB-MRXNPFEDSA-N 450.557 3.136 0 40 JGAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2C)cc2cc(Br)ccc21 408574862 DNFOGDYACMWTHS-UHFFFAOYSA-N 487.354 3.187 0 40 JGAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408577560 INSJSPCWQHVOCJ-MRXNPFEDSA-N 493.482 3.229 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408657990 KLRAEJWHQAFXFW-GZEZKRSXSA-N 498.576 3.181 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)cc1 408666581 RCMNMEJGCMKVCP-ZHIIOGTKSA-N 487.512 3.142 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)c1 408682947 KJNUIGDPCQJQQP-IBGZPJMESA-N 476.533 3.498 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc4c(cc3Cl)OCO4)c2=O)=N1 409036526 ROJINRMDWSIFIZ-IDQDRXHYSA-N 482.945 3.180 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1 409392976 UIZDRPNEWCDIGY-UHFFFAOYSA-N 450.568 3.221 0 40 JGAB CCN(C(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)c1ccccc1 409393857 YRUHDFVZKNLOPM-UHFFFAOYSA-N 450.568 3.019 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1cccn1 585272478 NVDUPRZKFYNTEW-VWLOTQADSA-N 487.984 3.266 0 40 JGAB CC(C)(C)N1C[C@@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3C2=O)CC1=O 1616044609 HZWBFXUSOQFXID-FPOVZHCZSA-N 453.970 3.423 0 40 JGAB Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@@H]2NC(=O)c3ccccc3OCCCCC[C@@H]21 2037844262 RORMPXKEELWQJH-SFTDATJTSA-N 451.567 3.358 0 40 JGAB COc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895429 HLAAARODSMNUMO-UHFFFAOYSA-N 482.606 3.077 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3cccs3)n2)cc1 903662 HMFAPICTOAZCPK-UHFFFAOYSA-N 452.584 3.188 0 40 JGAB C[C@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccc(F)cc2)C1 913385 BMAARXAEVBPOJS-UPCLLVRISA-N 490.539 3.295 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nc(OC)n1 1513482 NKKFKEPCBUARBI-UHFFFAOYSA-N 493.339 3.309 0 40 JGAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1 2180695 LITCPPCXQONGLJ-UHFFFAOYSA-N 492.380 3.167 0 40 JGAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SCC2 2719822 NTGSNCNBIORZAQ-UHFFFAOYSA-N 483.571 3.391 0 40 JGAB C[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3430129 YFWKKWMXQAUJOT-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc(OC)c1OC 3459100 IJBNELXWODHCCI-UHFFFAOYSA-N 489.377 3.166 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccnc2)cc1 6136679 FEPQAIPRWZWQDF-QFIPXVFZSA-N 460.490 3.465 0 40 JGAB COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)S[C@@H](C)C2 6530638 JZHUCHWPOHCVFK-NSHDSACASA-N 455.989 3.319 0 40 JGAB CC[C@@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(Br)cc1 8890066 LPBOMRORMMUTQR-GCJKJVERSA-N 456.340 3.410 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1 9217665 WPGKHZGKHKAOCZ-MRXNPFEDSA-N 468.514 3.164 0 40 JGAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9222675 VPJYPHXEWPUVQU-KRWDZBQOSA-N 458.367 3.424 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)nnc1-c1ccncc1 9254053 KJMBTDGFEMHSJE-QGZVFWFLSA-N 459.597 3.113 0 40 JGAB CCOC(=O)c1sc2nc(C)n(CC(=O)Nc3ccc(OC(F)F)cc3)c(=O)c2c1C 9315512 HYEBKRRANHWXSA-UHFFFAOYSA-N 451.451 3.492 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c1C 9315517 NOLRUXQRVWZFIL-OAQYLSRUSA-N 476.327 3.221 0 40 JGAB Cc1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1S(=O)(=O)N1CCCCC1 9444286 UTQRXARRBPTZMD-JTSKRJEESA-N 468.641 3.307 0 40 JGAB CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 9463841 KXAOBDVSZBVFBK-UHFFFAOYSA-N 462.568 3.075 0 40 JGAB Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C 9466708 OBAINMJBUWQWCC-UHFFFAOYSA-N 471.546 3.344 0 40 JGAB C[C@@H](Sc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9494076 UCSSGSIHKWHPTD-OAHLLOKOSA-N 469.426 3.463 0 40 JGAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9507338 WCWSBVGEBDDEIQ-UHFFFAOYSA-N 462.524 3.327 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1 9515802 UEWXZFTYSJDHIV-UHFFFAOYSA-N 494.602 3.433 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(-c2nnco2)cc1 9516367 ZSLPHBJTIDFWAP-UHFFFAOYSA-N 486.550 3.327 0 40 JGAB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCCC1 9670232 JMIFLBCQEAXSEK-UHFFFAOYSA-N 491.635 3.206 0 40 JGAB COc1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1S(=O)(=O)N1CCCCC1 9793098 BMITXOWYRVWOGM-UHFFFAOYSA-N 498.605 3.225 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccnc2)c1 9972679 OHWNGYRWZCXMGR-RTWAWAEBSA-N 462.458 3.173 0 40 JGAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)N1CCN(c2ccccn2)CC1 10037226 JTANWBSPPKQHTM-UHFFFAOYSA-N 484.029 3.357 0 40 JGAB CCN(CC)C(=O)Cn1nc(-c2ccccc2O)nc1SCC(=O)Nc1ccc(OC)cc1 12467967 PUHIURZHTWPZRV-UHFFFAOYSA-N 469.567 3.259 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12481247 XIMCELCHLKRTRP-SQJMNOBHSA-N 479.556 3.378 0 40 JGAB CCN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12543243 GLYFFRXZJPYCCB-UHFFFAOYSA-N 451.976 3.444 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1 12643266 GNLPVLHUODQZME-VQHVLOKHSA-N 457.335 3.439 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3c(C)cc(C(C)(C)C)cc3C)c2)CC1 13012833 KKLGRZYISMFBOX-UHFFFAOYSA-N 499.677 3.426 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1 13042535 DELPIUYWJRWALK-HXUWFJFHSA-N 498.626 3.427 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1 13078988 LMAODDIPQMKNST-UHFFFAOYSA-N 482.558 3.486 0 40 JGAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13085196 JAZPSZCWAKEAJG-NRFANRHFSA-N 460.937 3.339 0 40 JGAB COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3F)n2C)c1 13956711 BJGZJVAWRKWSLV-UHFFFAOYSA-N 463.922 3.277 0 40 JGAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 14291859 HYKMOHOGDSMVRO-DHZHZOJOSA-N 483.634 3.341 0 40 JGAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 15894210 OGQCTAMMMCLXTA-HVPNLGAZSA-N 471.557 3.378 0 40 JGAB biogenic Cc1cccc(C)c1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 16741976 LDWUASPAFDTHMW-RHSMWYFYSA-N 490.647 3.424 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19529638 ZHZSLMADHRXPPU-HXFQDRMMSA-N 486.524 3.093 0 40 JGAB Cc1ccc(CS(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 19797375 AVMCGDSVIMPMAX-JOCHJYFZSA-N 462.568 3.472 0 40 JGAB O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1 19848677 CZKZUUNBKBWNGN-SANMLTNESA-N 497.595 3.493 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccc(OC)c(OC)c1 20308362 KSJXUMQRZDZTOB-DEOSSOPVSA-N 494.544 3.086 0 40 JGAB O=C(CNc1ccccc1N1CCCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 24984628 GBMFIWFEWZCZLA-UHFFFAOYSA-N 472.611 3.139 0 40 JGAB COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 32910639 FYMDSGZSFPMZHK-KBXCAEBGSA-N 466.943 3.072 0 40 JGAB O=C1NC2(CCCCC2)C(=O)N1N/C=C1\C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21 33014743 GTEUYSIFXNTWBH-LGMDPLHJSA-N 465.897 3.022 0 40 JGAB COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2/C(=O)NC(=O)N=C2O)cc1 33643444 PNHTVYNQBJYHNW-UHFFFAOYSA-N 474.267 3.065 0 40 JGAB CCn1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(=O)c2ccc(C)nc21 33794755 DJCKLPDQLROSCZ-UHFFFAOYSA-N 468.579 3.460 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1cc(Br)c(C(=O)NC[C@H]2CCCO2)cc1Br 36022536 DSXYZOSLNWZOMJ-TXEJJXNPSA-N 490.192 3.029 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2ccccc2F)CC1 38773080 UGUYFFULZMCGLC-JOCHJYFZSA-N 473.614 3.149 0 40 JGAB Cc1noc(-c2ccc(C(=O)N3CCC[C@H](NC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2)n1 40148935 ABRVKXGOLCOION-RTWAWAEBSA-N 497.596 3.413 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)c1=O 40150702 FIFRSWDRXALMSC-UHFFFAOYSA-N 485.544 3.452 0 40 JGAB COCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccccc1 40391149 WKDXXILOCFQDDY-UHFFFAOYSA-N 457.490 3.318 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 44901058 AHFUWJCHAXUXGP-HSZRJFAPSA-N 460.596 3.374 0 40 JGAB CCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CC1 49462017 INVRIJZHBYZAHY-UHFFFAOYSA-N 484.666 3.399 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(CCCOc3ccc(F)cc3)CC2)cc1OCC 58023433 XFDYKOHOMMEKTO-UHFFFAOYSA-N 466.575 3.399 0 40 JGAB Cc1cnn(CC2CC2)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 58440620 IMUKZOCCFJJCLS-UHFFFAOYSA-N 454.955 3.433 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1 59418490 SLFWJJDAUHFVRT-VLOXRPPESA-N 496.972 3.223 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2c1ccc(OC)cc1 66087687 WZSNVVVQBVKAFJ-INIZCTEOSA-N 468.487 3.020 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc2)cc1 78477849 VSHUYISAUILASO-OSPHWJPCSA-N 484.578 3.235 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 89466009 QAZNJMNHZGLOIT-SOFGYWHQSA-N 470.469 3.387 0 40 JGAB COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 103461957 BIPVQWBYYQKCLN-FCGDIQPGSA-N 475.383 3.286 0 40 JGAB C[C@@H]1CN(C(=O)/C=C\C(=O)OC2CCCCC2)[C@H](C)CN1C(=O)/C=C\C(=O)OC1CCCCC1 104224165 NOUUNZHRQHXOTQ-CCBTXUDXSA-N 474.598 3.298 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1 222639273 SOWCDUNENRTTMP-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223489021 CVRRQBAQDSSRRY-HSZRJFAPSA-N 487.666 3.446 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223541939 WRHFBIOOWGFLAR-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCCc1ccc(OCCNC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 223686949 KVGNDYKOLBVWPW-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224364505 SDMLPLLXQZDQSM-UHFFFAOYSA-N 466.987 3.086 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225195170 ZEOHLJFEAGOYGE-HXUWFJFHSA-N 495.601 3.408 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 225202134 MGBJOLZABGWYLX-SFHVURJKSA-N 465.575 3.292 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(C)c(N2CCCC2=O)c1 225237197 MGVWEFFQMWZOCC-UHFFFAOYSA-N 485.606 3.486 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225371189 OFXUUFIVUVMCLK-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 225413853 DZDFXEJVPOQLLC-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225473575 HZSLNPOLDMZPOY-PZJWPPBQSA-N 489.638 3.183 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@H](C(C)(C)O)[C@](C)(CCC(=O)O)[C@@H]1C2 229762939 NNOMPFCNQCRAIO-QJUSKDHPSA-N 462.539 3.007 0 40 JGAB biogenic,in-vitro CN1CCN(c2cc(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5)n4)C3)ccn2)CC1 257298693 RMXMMECPISHIAK-NRFANRHFSA-N 458.566 3.436 0 40 JGAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccccc2OCc2nonc2C)cc1 257321012 VZRPQDUVOOQTGQ-QFIPXVFZSA-N 450.495 3.011 0 40 JGAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(OC)c(C)c1 260846689 XYQKSYKMCHTBRJ-QFBILLFUSA-N 462.568 3.197 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260920449 GQGYHKTVHHLLEK-REWPJTCUSA-N 473.639 3.483 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260978425 NSVUKGGBRIVDQG-SJORKVTESA-N 481.565 3.063 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)c(C)c1 408560376 OURKVMAMGITIEP-DEOSSOPVSA-N 469.651 3.357 0 40 JGAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408825553 DBRTVSPRRBIYHR-JBXOJTMHSA-N 493.894 3.389 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408826158 SXHQIDKLMFCEQV-YJADQXIJSA-N 478.570 3.291 0 40 JGAB CNC(=O)c1cc(Cl)cc(S(=O)(=O)N2CCC[C@H]2CC(=O)c2cccs2)c1OC 1661185746 AKSRSECZIUTNKI-ZDUSSCGKSA-N 456.973 3.196 0 40 JGAB COC(=O)[C@]1(C)C[C@@H]2C(C)=C3CC(=O)OC(C)(C)C3=CC[C@]2(C)[C@@]23C(=O)O[C@@H](O[C@@H](C)C2=O)[C@@H]13 1772591356 VDGYCWHZNYQWFW-JNCNCCGDSA-N 472.534 3.037 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCC(C)CC3)c2)cc1OC 645262 UBNHLCGFRGYULP-UHFFFAOYSA-N 475.563 3.473 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 3319119 QAWSRZUGPTWSCT-UHFFFAOYSA-N 489.546 3.071 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCC(C)CC3)CC2)c(C)c1 3419391 JVFLJYGLUCDGIQ-FQEVSTJZSA-N 464.628 3.203 0 40 JGAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ncc(Cl)cc1Cl 3448842 DYYJKKSGADKSHT-CYBMUJFWSA-N 486.377 3.360 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)c2C)no1 3555097 ZRARPWHGBJZUAL-UHFFFAOYSA-N 452.435 3.427 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 4195207 ZZBSMXVWYLFQOX-UHFFFAOYSA-N 455.580 3.270 0 40 JGAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(Br)cc2)n2nc(CCCO)nc2N1 6144543 HMKFDXYBADCZFH-IBGZPJMESA-N 469.343 3.288 0 40 JGAB CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1cccs1 8694060 JYAUVKBJBWYBCB-UHFFFAOYSA-N 478.523 3.273 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1 8710006 SVRPZDQTCBYMLV-UHFFFAOYSA-N 485.544 3.364 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 8710146 YJLYZQJIANDWHW-UHFFFAOYSA-N 479.606 3.260 0 40 JGAB COc1cc(CN2C(=O)N(C(C)C)[C@@H](N(O)C(=O)NC(C)C)C2(C)C)cc(OC)c1OC 8740312 IIPBBDRKHLNOTE-IBGZPJMESA-N 452.552 3.272 0 40 JGAB biogenic COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1OC 8750121 LVGQEVWYKIRYPZ-FQEVSTJZSA-N 452.294 3.416 0 40 JGAB Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 8878758 PIKBBBGVLUZLEU-UHFFFAOYSA-N 460.284 3.072 0 40 JGAB CCCN(C(=O)CSc1nc2ccc(Cl)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8895414 YLKMZORATLBYSU-UHFFFAOYSA-N 498.996 3.232 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](Cc2ncc[nH]2)c2ccccc2)cc1 9112709 RFRXODLUCYRVGL-JOCHJYFZSA-N 468.579 3.113 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(NC(C)=O)sc(C)c1C)n2CCC 9159786 AWSBXPZWOBDXDL-UHFFFAOYSA-N 475.571 3.090 0 40 JGAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)NC[C@H]1CCCO1 9219113 JJXNGVZXVFRZBC-MRXNPFEDSA-N 472.636 3.468 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)COc3ccccc32)c1 9454497 PZLOCZVWSOPURS-UHFFFAOYSA-N 465.531 3.266 0 40 JGAB COc1ccccc1OCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9492851 SOIUPXUWZMGRLF-UHFFFAOYSA-N 490.578 3.211 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCCc1ccccc1 9519831 VDSGUOLAAWTWLA-UHFFFAOYSA-N 481.618 3.177 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)cs2)cc1 9549689 YBFAQEYXEUMZKO-CQSZACIVSA-N 478.621 3.285 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCN(C(=O)OCC)C2 9639333 LOBHCRMYMDQDLJ-INIZCTEOSA-N 460.508 3.218 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1 9724360 HNDCGUKJUPOIAD-RUZDIDTESA-N 498.587 3.292 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)cc1 9745692 BAOOCMZKKAEKPN-IBGZPJMESA-N 473.595 3.000 0 40 JGAB COc1cc(CN2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)cc(Br)c1O 9833619 YFMBIGRYRZAEMX-UHFFFAOYSA-N 456.425 3.079 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9871764 VUOICEBGYRJBNV-HHHXNRCGSA-N 477.561 3.096 0 40 JGAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)sc2n1 9873651 DHXWGIAOMXJUAE-UHFFFAOYSA-N 499.618 3.455 0 40 JGAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 11207983 IUSVIBUYUNSPCC-UHFFFAOYSA-N 483.619 3.027 0 40 JGAB CCCCCN(C(=O)CSc1nc(CC2CCCC2)n[nH]1)c1c(N)n(CCCC)c(=O)[nH]c1=O 11885440 YCFAASGLXYXIHM-UHFFFAOYSA-N 491.662 3.085 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12586812 JDWBCUYPSLOMGW-IYBDPMFKSA-N 456.992 3.461 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 12991683 YIAUVZFITGREIN-UHFFFAOYSA-N 462.516 3.229 0 40 JGAB CN(C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12)[C@H]1CCS(=O)(=O)C1 13116202 BUFLHASSOZKCGW-AWEZNQCLSA-N 451.570 3.235 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccco2)c1 13503692 ZYCFOZXWUULALL-UHFFFAOYSA-N 452.486 3.186 0 40 JGAB O=C(c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)N1CCN(c2ccccn2)CC1 13730160 NFYBUJUMLGMXAY-UHFFFAOYSA-N 479.587 3.455 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 14015518 YRPFCCMTGOYFOV-VWLOTQADSA-N 497.642 3.163 0 40 JGAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 14241932 PCLSRTRQTCHHNG-IADCTJSHSA-N 499.567 3.365 0 40 JGAB COCCN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1nc2ccccc2c(=O)[nH]1 14241992 JAZDCTQOYFVAED-SFHVURJKSA-N 491.617 3.387 0 40 JGAB CCCCc1cnc2c(c1SCC(=O)Nc1ccc(Br)cc1)c(=O)n(C)c(=O)n2C 15883637 CWKOURCWJKCXPK-UHFFFAOYSA-N 491.411 3.468 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)sc(C)c1-c1ccccc1 16629253 AKZHIXISTWXINS-IBGZPJMESA-N 485.606 3.162 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cc1 16689721 XMSXYSHSMITPCD-LJQANCHMSA-N 498.432 3.359 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N[C@@H](C)c1cccc(Br)c1 20015938 FTZXZSWHAFPJKZ-LBPRGKRZSA-N 459.337 3.095 0 40 JGAB CCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2s1 20859250 HNUSQLMIAZTZFH-UHFFFAOYSA-N 450.476 3.273 0 40 JGAB CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1)[C@]1(c2ccccc2Cl)CCCCC1=O 21736246 GHVJHUJVRRPSQG-QHCPKHFHSA-N 477.966 3.397 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccccc1F 22524887 WMNQNKKWTJPKTO-UHFFFAOYSA-N 459.996 3.142 0 40 JGAB COc1ccc(OCCN2CCN(CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 22790514 YSDNYOAIUPIZDW-MUUNZHRXSA-N 488.588 3.270 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 23539655 QOBXRCBDAOVEJN-UHFFFAOYSA-N 474.469 3.296 0 40 JGAB CC(=O)N[C@H](CC(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1)c1ccc(Cl)cc1 24423854 VPCINPQBIUQULD-QGZVFWFLSA-N 458.881 3.301 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C(F)(F)F)nc2n1 24950869 YJOLPQQSCTYPKD-AWEZNQCLSA-N 450.446 3.140 0 40 JGAB COC(=O)c1cc(NC(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cn1C 24983305 JXODAURZEXZGPR-UHFFFAOYSA-N 482.531 3.436 0 40 JGAB Cc1cc(CN2CCN(C(=O)[C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)CC2)no1 32748227 UDLMNEMZVQVOCA-LJQANCHMSA-N 453.370 3.389 0 40 JGAB CCOC(=O)C1=C(CN2CCn3cccc3[C@@H]2C)NC(=O)N[C@H]1c1ccccc1OC(F)F 34887446 YZYQEWYOABUDBJ-XOBRGWDASA-N 460.481 3.337 0 40 JGAB COc1cccc(CNC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)c1 35425143 WOUMNSCDGVRAII-UHFFFAOYSA-N 455.474 3.162 0 40 JGAB CCCOc1ccc(C(=O)[C@H]2[C@@H](c3ccc(C(=O)OC)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35980666 BUIIKNLRUVDFSL-JBYIUTFZSA-N 480.439 3.366 0 40 JGAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)NCc4ccc(F)cc4)N=C3O)CCOCC2)cc1 36579841 WXFJQEJEYNEIIS-JOCHJYFZSA-N 483.540 3.104 0 40 JGAB COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(F)cc1 39963936 CYPDHWFDFARFFS-UHFFFAOYSA-N 460.513 3.348 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1N1CCCC1=O 44875205 NAKSNQUIIKMTIL-UHFFFAOYSA-N 457.596 3.286 0 40 JGAB COc1ccc(-c2nc(C(=O)NCc3cccc(OCCN4CCOCC4)c3)cs2)cc1OC 48364199 KTPNQUFWUJRSHU-UHFFFAOYSA-N 483.590 3.468 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945917 HCMNSWZHNJVUDV-QFIPXVFZSA-N 484.959 3.368 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)c1 57490385 DNJXDJHBWSVBJL-UHFFFAOYSA-N 455.467 3.009 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2c(N3CCc4ccccc4C3)nc(C)cc2=O)cc1Cl 57506557 HTIKQJQGKVCRMG-UHFFFAOYSA-N 468.941 3.424 0 40 JGAB O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NCCC1=CCCCC1 61719558 OJOPPXBYGCWQMD-UHFFFAOYSA-N 455.990 3.230 0 40 JGAB C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)CCCOc1cccc(Br)c1 65552085 PGHRTCZGJDKKPX-AWEZNQCLSA-N 455.374 3.475 0 40 JGAB COc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1OC 67300587 YBWVARHKTPNUJL-UHFFFAOYSA-N 457.914 3.063 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689690 DOZXTYCUZKZHLY-XMMPIXPASA-N 482.556 3.218 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cccc(C(F)(F)F)c1 71328435 PRKJQLSXVKINEM-UHFFFAOYSA-N 487.394 3.449 0 40 JGAB CCCCN(CCCC)C(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329757 PQYBJBSCPYFTPR-UHFFFAOYSA-N 455.515 3.221 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4ccccc4Br)no3)[C@@H]2C(=O)N1c1ccc(F)cc1 101270989 TWVUHXSUIPSQPF-HOTGVXAUSA-N 471.246 3.132 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c1OCC(=O)O 107827656 XGEXSZJMHFXPHG-FRKPEAEDSA-N 478.429 3.112 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3cccc(F)c3)C2=O)o1 107836237 SQZXCDFRFWQNAQ-ODLFYWEKSA-N 493.447 3.316 0 40 JGAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC(C)(C)C 222704734 IUQXOIVOBVSCAY-LJQANCHMSA-N 499.633 3.252 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 222838239 FFEPEQMJRRRQJP-QHCPKHFHSA-N 462.546 3.469 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223008656 DEPRFPAKHDESJB-QFIPXVFZSA-N 495.592 3.373 0 40 JGAB CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc2c(c1)CCCC2 223140250 GIHICCBIEVKVFN-NRFANRHFSA-N 460.596 3.471 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224660557 JKBBEMNPYGWCQG-JOCHJYFZSA-N 499.633 3.109 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 224730940 HYIZHDSAVTXCHU-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CN2S(=O)(=O)c1ccccc1 225005858 SQAVJQVLMRCPQQ-VWLOTQADSA-N 493.585 3.427 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)ccc1OC 225301061 WVHOWLQNENTZBS-FCHUYYIVSA-N 451.552 3.191 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225524057 IZKQQWTXFQTVDY-NRFANRHFSA-N 473.639 3.320 0 40 JGAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225692227 QHZSVQSAGJBXNY-FQEVSTJZSA-N 491.629 3.356 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 231642896 GHCROGJSNHEZNU-PIXQIBFHSA-N 462.452 3.483 0 40 JGAB COc1cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc(Br)c1OC(C)=O 254399585 WSWOXGVWIYCKGP-UHFFFAOYSA-N 490.310 3.201 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257267557 MHUVVCJNUOTHFR-DEOSSOPVSA-N 475.973 3.495 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1 257270364 MTXAQWUCXAJGJU-OAQYLSRUSA-N 452.960 3.074 0 40 JGAB CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)c(C)n1 257332504 XXOPCOXZYFUULP-AVRDEDQJSA-N 474.989 3.023 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC[C@H]1CCCO1 408662314 RHKUECVPEKLTEI-HTTCZQSWSA-N 499.394 3.265 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 409004991 GSLUAHHOUNUEBK-UHFFFAOYSA-N 472.607 3.030 0 40 JGAB COCOc1c(OC)cc(OC)c2c1O[C@@H](CC[C@H](C)[C@H](OC)[C@H](C)[C@H](CO)OC)[C@H](C)C2=O 514278456 YUAHLBULSCMHCH-KGINVBENSA-N 484.586 3.341 0 40 JGAB in-vitro CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@@H](c1ccsc1)n1cccc1 524729563 YLSGKUOIZYMGEN-PMACEKPBSA-N 453.564 3.246 0 40 JGAB biogenic CSCC[C@H](NC(=O)c1cc(=O)c(OCc2ccccc2)co1)c1nnc2ccccn12 524735215 GUZSQZKGIXGUBC-KRWDZBQOSA-N 450.520 3.486 0 40 JGAB O[C@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCCn3ccnc3)c2)C1 585271634 IVZJQKKJBPESBR-VWLOTQADSA-N 455.530 3.134 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1=O 643556674 OQBCTIGJAIKVGC-MUUNZHRXSA-N 496.652 3.384 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4nc[nH]c4c3)CCO2)C1=O 643557842 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3.392 0 40 JGAB COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccc(NC(C)=O)cc4)C2)C3)cc1 4237375 AZXUVXPCGHRXLR-AZUAARDMSA-N 493.585 3.290 0 40 JGAB biogenic,in-vitro Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCC(=O)O)n1 8623122 WWQMWCABEBBCOU-JZXOWHBKSA-N 487.398 3.373 0 40 JGAB biogenic,in-vitro COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 8744924 UMQVOHKTNHVLRQ-UWJYYQICSA-N 474.579 3.138 0 40 JGAB CCn1c(CSc2nncn2-c2ccccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8896119 RIUMKYWJKWJGLW-UHFFFAOYSA-N 498.634 3.259 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)c1 9095595 NFAVOZXXJRILGB-GOSISDBHSA-N 471.579 3.252 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 9234128 ACAJZKPYGXVVKT-LAUBAEHRSA-N 485.968 3.314 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)C[C@@H](C)O1 9283751 SSBRWNPSTGKHOP-ZIAGYGMSSA-N 454.342 3.466 0 40 JGAB O=C(/C=C/c1ccco1)O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 9373169 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Cc1ccc(-n2c(SCC(=O)NC(=O)c3ccc(Cl)cc3)nnc2N2CCOCC2)cc1 12532812 IQEJVQDXYNYAJN-UHFFFAOYSA-N 471.970 3.114 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)c2)c1 12585080 ZPDFXEYYNAMNQC-KDURUIRLSA-N 459.612 3.413 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(CCOc2ccccc2)CC1 12686974 JUVPNYPSIWQDTD-UHFFFAOYSA-N 481.618 3.122 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 12691797 WTQILSQLFRSODM-FYSMJZIKSA-N 465.579 3.264 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)CC2)cc1 12786305 HKEJRKXMWOOBNX-JOCHJYFZSA-N 480.030 3.168 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 12787016 VFMAZJFODIQHHF-UHFFFAOYSA-N 475.920 3.445 0 40 JGAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1OC 12868710 JXXKEDXKBTXCAO-UHFFFAOYSA-N 458.580 3.119 0 40 JGAB O=C(COc1ccc(Cl)cc1Br)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12914561 GMXOFVDXTYTYRW-AWEZNQCLSA-N 450.782 3.440 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12929243 MDHFCCYANMJWOX-UHFFFAOYSA-N 456.564 3.391 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCCCC4)cc3)cc2)C1=O 13690034 WISMXPVAJQUBSP-UHFFFAOYSA-N 477.608 3.180 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13717382 RRMVRYICUSIWTA-UHFFFAOYSA-N 469.563 3.266 0 40 JGAB CN1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13719520 MRCGISYTIXIIPZ-UHFFFAOYSA-N 475.954 3.351 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)oc1NCCCN1CCOCC1 13727111 OUGGAIZINHNCLA-UHFFFAOYSA-N 485.562 3.080 0 40 JGAB Cc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 13847325 HGPXQYZFFIDMPR-UHFFFAOYSA-N 493.651 3.355 0 40 JGAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccco3)nc2O)cc1 17271368 HOPFJPKNQKTXBN-UHFFFAOYSA-N 461.565 3.359 0 40 JGAB CCC[C@]1(C(=O)OC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19502059 MQTZZZZCWZOLCQ-SMTRIPRVSA-N 452.482 3.190 0 40 JGAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(F)cc2C)c2cccnc2)ccc1F 19797354 SJBKHMKFVYDCMT-NRFANRHFSA-N 466.531 3.470 0 40 JGAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 20357920 WAJHTTOSCLXREO-UHFFFAOYSA-N 478.549 3.138 0 40 JGAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c1 22523784 QLHCHICBNPSQNC-UHFFFAOYSA-N 480.955 3.160 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)CC2)cc1 23009362 ICTHDAQVXUHSLD-UHFFFAOYSA-N 484.622 3.124 0 40 JGAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 23874216 CKJIFLUADQUSFO-SFTDATJTSA-N 463.534 3.302 0 40 JGAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31634887 NIXBTUKMIIKZQF-OAQYLSRUSA-N 495.388 3.438 0 40 JGAB C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)C12CC3CC(CC(C3)C1)C2 32946626 OWPACZKFHHGPEB-QRYOHXEKSA-N 462.641 3.034 0 40 JGAB CC(C)C(=O)N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)CC1 33028543 SJGDMQDMHCAMEC-XMMPIXPASA-N 476.577 3.332 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 33103676 AKMGQYIBIZZUGJ-UHFFFAOYSA-N 469.607 3.207 0 40 JGAB CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3ncnc4c3oc3ccccc34)C2)CC1 33290520 REVNFIRFONBWMR-INIZCTEOSA-N 451.527 3.330 0 40 JGAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 33478098 XVOIYNGFQXMGFL-UHFFFAOYSA-N 494.360 3.481 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)N(C)C)c3ccccc3)c2)C1 34878941 POSHTVOORNMJAA-HMFYCAOWSA-N 458.580 3.340 0 40 JGAB O=C(O)c1ccc2c([C@H](C(=O)O)N3CCN(c4ncccn4)CC3)cn(Cc3ccccc3)c2c1 36356845 CMWJTVOMSMLFNE-HSZRJFAPSA-N 471.517 3.126 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN2CCCc3cc(C(F)(F)F)ccc32)c1=S 40139206 AAXQIJAUDHCTSB-CYBMUJFWSA-N 460.547 3.357 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4C)cc3)CC2)c1 44949921 JSNZFNMVZXILRX-UHFFFAOYSA-N 466.607 3.347 0 40 JGAB Cc1sc2nc(-c3cccs3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)c2c1C 57350668 HTPINMIENQRDJZ-UHFFFAOYSA-N 457.625 3.017 0 40 JGAB CCCn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337620 OKMCEULVICQRFD-UHFFFAOYSA-N 494.061 3.474 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1 67673599 JJACSALNHSBNOS-UHFFFAOYSA-N 479.514 3.039 0 40 JGAB COc1cc2c3cnn(CN4CCN(c5ccc(Cl)cc5)CC4)c(=O)c3n(C)c2cc1OC 79488452 UEPBSRIQWVZHDV-UHFFFAOYSA-N 467.957 3.339 0 40 JGAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccc(F)cc1)c1ccc(F)cc1 101332221 CUAMPSCLSMWVER-HXUWFJFHSA-N 496.417 3.372 0 40 JGAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102733832 JUMCWXATNOIGLB-FUPPJEDESA-N 474.469 3.453 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCC(=O)Nc3ccccc3C)C2=O)o1 108226788 OFEFSEHQQMFOFJ-MOSHPQCFSA-N 489.484 3.485 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222882143 BDTZVVMURLETLA-JOCHJYFZSA-N 493.629 3.396 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222902491 ZCAUACUVZSXKRK-GOSISDBHSA-N 480.030 3.276 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(-n4ccnc4C)cc3)s2)c1 222944708 FREXNOKNGBKKMO-UHFFFAOYSA-N 468.564 3.071 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223701309 RZLZQHCPPDPGIU-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225215656 RAYDDFQORTWFFG-NRFANRHFSA-N 479.602 3.354 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21 225334357 QJNCTQXASBYZJD-HNNXBMFYSA-N 450.929 3.024 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225484647 OKCFUHDNFPABDC-NRFANRHFSA-N 473.639 3.320 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCc4ccccc4C3)n2)cc1 225930960 XALYYFXIEVDAKT-UHFFFAOYSA-N 490.633 3.371 0 40 JGAB CC(C)(NC(=O)c1ccccc1)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCCC(=O)N2)C1 257250068 JKVYHRXTZNVCQF-HFZDXXHNSA-N 451.542 3.389 0 40 JGAB CC(=O)Nc1cccc([C@@H]2CN(Cc3ccnc(N4CCCC4)n3)C[C@]23CCCCC(=O)N3)c1 257285732 PINYPGPREAAJFY-JYFHCDHNSA-N 462.598 3.064 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260748810 CDYLMUHYZGEFFG-LJQANCHMSA-N 489.613 3.376 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260779708 ZXXGLUDJOQNQDD-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261081571 RGJNEZZSYKIWRA-SJORKVTESA-N 481.565 3.063 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 409159681 WFLIONKVZGUAGK-UHFFFAOYSA-N 467.551 3.054 0 40 JGAB COc1cc(-c2noc(CCC(=O)NC[C@H]3CCCN4CCCC[C@H]34)n2)cc(OC)c1OC 504533384 QAWKWERICLDARQ-SJLPKXTDSA-N 458.559 3.076 0 40 JGAB biogenic CN1CCCCCCN(C(=O)CN2CCOCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582060 JVYKHTLLGXNEEA-VWNXMTODSA-N 457.615 3.183 0 40 JGAB C[C@@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 702503 HNTLIWGDYHWCNE-OAHLLOKOSA-N 491.566 3.376 0 40 JGAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 894856 CWKXWEQKLXFKAU-YADARESESA-N 456.550 3.463 0 40 JGAB COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 2103824 GNGWXSYWMDWUTA-DNVKUUNQSA-N 458.555 3.290 0 40 JGAB biogenic,in-vitro O=c1/c(=C/c2ccc(Cl)cc2)sc2n1CN(c1ccc(I)cc1)CN=2 2260315 YFVCKWKPRLBCNL-SXGWCWSVSA-N 481.746 3.051 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1 2622792 MTVIQERGQWLGNP-UHFFFAOYSA-N 455.323 3.204 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6462053 SALICJWRADRQIL-LJQANCHMSA-N 499.568 3.362 0 40 JGAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 8635650 OMYTUFZJJPYQTL-STWLZBDKSA-N 451.590 3.480 0 40 JGAB biogenic,in-vitro CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nccn1-c1ccc(OC)cc1)n2CC 8719779 AIPGDFGCUALUIM-UHFFFAOYSA-N 454.556 3.193 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1 9302355 DGWFAISJWCHJRT-MRXNPFEDSA-N 465.579 3.386 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)c1ccccc1 9327683 AJUMKVWPRZONKQ-OAHLLOKOSA-N 457.987 3.411 0 40 JGAB C[C@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)C[C@@H](C)O1 9351997 MZZRIWSHHFEHHO-HDICACEKSA-N 462.612 3.362 0 40 JGAB CCNC(=O)NC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1cccc(OC)c1 9442931 OAEZYDLLSPVDID-UNOMPAQXSA-N 468.535 3.026 0 40 JGAB COCCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(C)c1 9452593 OQOULLQQOPBKIK-UHFFFAOYSA-N 483.550 3.112 0 40 JGAB Cc1cc(C)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)c(=O)[nH]1 9592724 MKBYRVNXTUPMOP-UHFFFAOYSA-N 485.993 3.322 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccccc1 9645974 YWRDKLSPDFIWBC-UHFFFAOYSA-N 460.533 3.377 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9665703 XJFCMMBXOFSCHN-UHFFFAOYSA-N 464.482 3.490 0 40 JGAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9884824 LJCHIDWHBBVJIU-UHFFFAOYSA-N 482.514 3.307 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(F)c1 10433707 XBKPIZGMRSCYLD-UHFFFAOYSA-N 453.904 3.126 0 40 JGAB Cc1cccc(-n2ccnc2SCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 11197627 AFCLONLWRHFOCL-UHFFFAOYSA-N 459.593 3.373 0 40 JGAB C[C@@H](c1ccccc1)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)CC1 12762023 IVBULLJKHWKBIV-SFHVURJKSA-N 462.516 3.481 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(OC[C@H]3CCCO3)cc2)N2CCOCC2)cc1OC 12899488 UZHOVCRUQFOKIP-DHIUTWEWSA-N 470.566 3.065 0 40 JGAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1ccc(O)cc1 13032226 WCPVUUGDBIKXFG-XMMPIXPASA-N 481.597 3.438 0 40 JGAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)c12 13117726 YSCLDSZGOXCLEC-UHFFFAOYSA-N 462.531 3.011 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 13130497 VKFQDDDGGBARKK-YPNIWSFNSA-N 468.531 3.070 0 40 JGAB C[C@H]1CN(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)C[C@@H](C)O1 13134515 PABRLYJQSJODIA-HZSPNIEDSA-N 486.999 3.383 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c3nc(C)nn23)NC(=O)N[C@@H]1c1ccco1 13230318 QVCSRAYTMUSZMG-GOSISDBHSA-N 464.507 3.142 0 40 JGAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 13499678 SGAIOHAAJQPJOY-UNMCSNQZSA-N 468.602 3.036 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)C)c1ccc(Cl)cc1 13501384 QAWWNFHHDKZFCZ-JOCHJYFZSA-N 460.962 3.195 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1OC 13508720 CFPMEGFKOKLYNW-SANMLTNESA-N 487.560 3.285 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 13580758 FOXSPCXSTWRHPZ-MRXNPFEDSA-N 464.515 3.050 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C1 13689392 GEODVBNZHMUACU-KRWDZBQOSA-N 451.475 3.346 0 40 JGAB biogenic Cc1cc(NC(=O)CCSc2nnc(SCCC(=O)Nc3cc(C)on3)s2)no1 14074519 QLJVIBYBJWZINF-UHFFFAOYSA-N 454.559 3.373 0 40 JGAB COc1ccccc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019033 PIQXSSDDYIJEBF-AWEZNQCLSA-N 453.524 3.041 0 40 JGAB CCCn1c(CN2CCC(C(=O)Nc3ccccc3O)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 15044508 GVOSVYQHNHIXKI-UHFFFAOYSA-N 499.637 3.253 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 15987301 CGAMFBLKDIWBOA-NMLBUPMWSA-N 469.335 3.293 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc(F)cc3)CC2)cc1 16033479 ZTZCNIZNSNUWBX-JOCHJYFZSA-N 473.570 3.165 0 40 JGAB O=S(=O)(NS(=O)(=O)c1cccc2cccnc12)c1nnc(-c2ccccc2Cl)s1 16450663 LAUAQOJLXPEKRH-UHFFFAOYSA-N 466.953 3.074 0 40 JGAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 16751630 JEJBBJIAHSOTQH-GXTWGEPZSA-N 470.580 3.475 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2cc(Cl)ccc2o1 19201366 SIWZPLYRPWISQQ-UHFFFAOYSA-N 450.900 3.368 0 40 JGAB CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 19532751 AJRDMYDFLMESSX-XMMPIXPASA-N 472.549 3.261 0 40 JGAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 19824644 HFUDSZBTZFLLDY-LJQANCHMSA-N 480.634 3.307 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19940319 YHFXWMQOXMWTGX-OZXSUGGESA-N 499.619 3.222 0 40 JGAB Cc1c(C)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2oc1=O 20412136 NYAJTGLNXWEZCQ-UHFFFAOYSA-N 464.518 3.170 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(Cl)c1 20452269 PCYVYNWKQMWRDW-QGZVFWFLSA-N 473.334 3.336 0 40 JGAB CN1CCN(c2ccc(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)cc2)CC1 21836485 WLYFVCRSBMFKQZ-UHFFFAOYSA-N 451.596 3.117 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4cccc(C)c4)no3)C2)cc1 22255624 ZIPVUYIEXXVLMD-FQEVSTJZSA-N 468.579 3.413 0 40 JGAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 22511718 LCTUWHFBYHFXRT-UHFFFAOYSA-N 460.533 3.216 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(Cc2ccccc2F)CC1 23441453 VWVPGGNPEYAKKM-UHFFFAOYSA-N 459.587 3.348 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 23919518 REFSBRYIDIYXKQ-INIZCTEOSA-N 458.609 3.066 0 40 JGAB COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1 24083300 YUIDTUJYJHYPSO-ZDUSSCGKSA-N 474.457 3.028 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 24748873 VJONKBVSZQUBQG-JOCHJYFZSA-N 492.041 3.326 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)sc2c1CCCC2 26112715 AZPNSQDDOISKLP-QGZVFWFLSA-N 478.592 3.359 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cn1)N[C@H](c1ccccc1)c1cccs1 28616724 SBOWZGVUIGDGMH-JOCHJYFZSA-N 457.577 3.212 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)c2c1 32792932 XGFBUDKUQSPQBR-OAHLLOKOSA-N 495.557 3.468 0 40 JGAB COc1cc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc(OC)c1OC 33325483 YLAFKUVBGSVLKG-CQSZACIVSA-N 477.564 3.249 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c3ccccc3n2)cc1 35436186 JJUWXEOFXPUAES-UHFFFAOYSA-N 458.562 3.291 0 40 JGAB CCOC(=O)C1=C(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccccc1 36404278 AUVKJZKWOAHLDZ-RDPSFJRHSA-N 463.534 3.466 0 40 JGAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCc3ccc(NC(N)=O)cc3)nc2n1 45521450 VUZLDBUASLNMDH-UHFFFAOYSA-N 461.551 3.454 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1-c1nc(C(C)C)no1 46020298 XAEVFVXQYHGCJF-UHFFFAOYSA-N 456.568 3.375 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21 57490521 TZMHUJMENZHNTN-MRXNPFEDSA-N 451.523 3.491 0 40 JGAB COc1cc2nc3n(c(=O)c2cc1OC)[C@H](CS(=O)(=O)c1ccc(Cl)cc1)CS3 57531529 YWWJCNFLHHFRQG-LBPRGKRZSA-N 452.941 3.188 0 40 JGAB CC[C@H](C)N(C(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(C(N)=O)cc1 58031299 SPILIEARMCLORR-ZDUSSCGKSA-N 460.328 3.105 0 40 JGAB Cc1cc(C)c2c(OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)nn(C)c2n1 62625806 WNQSPSWZQQJPKZ-UHFFFAOYSA-N 477.974 3.041 0 40 JGAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1F 67208299 ZCCCJZVXKHJXSH-UHFFFAOYSA-N 472.274 3.107 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1 67322771 FXEXABJDWHHWIL-UHFFFAOYSA-N 461.400 3.283 0 40 JGAB O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCCn1c(=O)c(=O)[nH]c2ccccc21 96117914 WGKMKZAAQDLDNW-GOSISDBHSA-N 450.926 3.135 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 106374955 GJRNLNGUPMLOGM-FQEVSTJZSA-N 483.594 3.118 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 107264266 HXOISWBIIBBMFQ-XMMPIXPASA-N 467.591 3.418 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222820037 AHTOEUBZXGYIEN-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222853369 IYKBJPWMEOKWAL-FFZOFVMBSA-N 474.001 3.313 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1OC 223032174 CEYASKLTKWXOSA-VWLOTQADSA-N 490.600 3.385 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223044618 HXJUZANLHPFFDU-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1 223664471 QGHBJVRGOXTFRH-RTWAWAEBSA-N 450.520 3.106 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223730222 QYEFLESJDZCMAF-FQEVSTJZSA-N 471.623 3.237 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCc1ccc(F)cc1)O2 224492773 LLLUIUCYWJAWOH-QHCPKHFHSA-N 454.523 3.449 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224752422 ZRZLOAGHRHIZCZ-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245229671 CVSIBQILJRLHST-PWSZPPJVSA-N 456.539 3.249 0 40 JGAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCc2cn[nH]c2)C1)N1CCOCC1 257272918 NEJXZOIGUSRZTJ-VWLOTQADSA-N 489.016 3.323 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408665220 QXXWFVSHEZCJIB-XRJOUIEWSA-N 464.440 3.019 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C 408702184 LAVMDCJTGSQLPE-UHFFFAOYSA-N 487.622 3.434 0 40 JGAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)OC)cc3)C2=O)cc1 409177474 FQERDISVXUXRJD-UNOMPAQXSA-N 454.504 3.476 0 40 JGAB COc1cc2nc(C)n(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)c(=O)c2cc1OC 524732132 YUMMPEVEISFVLZ-HATFTNJXSA-N 492.620 3.144 0 40 JGAB biogenic CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)[C@@H](C)N)CC1 643556602 MSJUREHAGYIQPV-HXUWFJFHSA-N 452.599 3.020 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1ccc(F)cc1F)C2 1549167967 SCAUHHGDOYYGMG-QFIPXVFZSA-N 467.516 3.430 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 680322 JHZNZTMKAKHWQG-CNSVBDKNSA-N 466.584 3.226 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3OC)n2)c1 1372749 ZEOXSUMFSKNKEJ-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccccc1 1459943 FZYYPMJYHCGZJE-LJQANCHMSA-N 487.512 3.102 0 40 JGAB COc1ccc(/C=C/C(=O)OCc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1 3220119 LSAWVNBPNLSLDY-VQHVLOKHSA-N 451.928 3.126 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1 3438664 KOMYMTKYBSXTFK-UHFFFAOYSA-N 473.576 3.277 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cc(C)ccc2C)cc1 6550502 YBPUHDGZAPIMBB-UMSFTDKQSA-N 483.634 3.391 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 9118716 QBHWFVPNGPICMI-OAQYLSRUSA-N 471.623 3.150 0 40 JGAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccco2)c(=O)c2cc3c(cc21)OCO3 9134681 YSEDQNJGMWKTBY-NRFANRHFSA-N 487.512 3.001 0 40 JGAB Cc1ccc(-n2cnnc2SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 9206195 UUSLRAARXZSJSE-QGZVFWFLSA-N 469.032 3.280 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9245136 JZFOZEFGTCTWOO-UHFFFAOYSA-N 483.634 3.441 0 40 JGAB CC(=O)N1C[C@@H](C(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)Oc2ccccc21 9254942 PTSBAMQDUVKBAB-QFIPXVFZSA-N 471.579 3.392 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(N)=O)oc4ccccc34)cc2)C1 9404867 PJBGUIMMNNSMSD-HUUCEWRRSA-N 455.536 3.451 0 40 JGAB COc1cccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SCC3)c1 9519536 HKYUYMRRGHFXNZ-UHFFFAOYSA-N 494.642 3.330 0 40 JGAB COc1cccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)c(OC)c3)s2)c1 9599897 MROMNKRMZOYOCA-UHFFFAOYSA-N 474.564 3.476 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)CC2)cc1 9676981 TXIJRUBOHOVXIA-OAHLLOKOSA-N 452.960 3.085 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 9745353 UVPRCSOYPMZJGL-NRFANRHFSA-N 457.596 3.300 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9822082 MJBNFTFMZQXPPX-UHFFFAOYSA-N 458.609 3.016 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc(N(C)C)cc1 9963751 CIRRWZATJRUALB-INIZCTEOSA-N 471.535 3.008 0 40 JGAB CC(C)CN(C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1)[C@H]1CCS(=O)(=O)C1 10141716 NWDPSKKSHBRXRV-SFHVURJKSA-N 477.652 3.275 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1 10187197 KYEWFSULTOGTEG-CMPLNLGQSA-N 488.056 3.479 0 40 JGAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10441659 IRLGBPWEGPLEBM-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCO2 11726721 ZGTKVZXWTJWQJI-UHFFFAOYSA-N 464.862 3.252 0 40 JGAB CCCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12520369 AHXFVPWZSKEMRQ-UHFFFAOYSA-N 492.605 3.359 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 12563343 YAHCDAATIIAEDZ-UHFFFAOYSA-N 499.614 3.202 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 12599883 UJVMLLDCMFZMOS-GOSISDBHSA-N 481.526 3.244 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 12866401 PMSDGSYVHUPNDU-CLWPXKJUSA-N 496.604 3.017 0 40 JGAB O=S(=O)(c1cccc(Cl)c1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12867453 KVFXSJOGJRYOGN-UHFFFAOYSA-N 453.351 3.149 0 40 JGAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 12911519 UYZDILIXTPLWGN-DEOSSOPVSA-N 470.957 3.293 0 40 JGAB O=C(CSCCOc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12988064 KQJIWMCUGKJTEE-UHFFFAOYSA-N 471.000 3.112 0 40 JGAB Cc1ccc(CN(C)Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)oc2=S)cc1 13070136 IEGZPPHFXIWNTM-UHFFFAOYSA-N 474.608 3.291 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)Nc2sccc2C(N)=O)c1 13101079 ATJNXAWFNANWCR-UHFFFAOYSA-N 488.543 3.027 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C1=O 13165150 DMKLMPSEUSQZKR-MUUNZHRXSA-N 490.604 3.248 0 40 JGAB COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OC 13427388 NEZAIKZIIBUTTL-FCEWJHQRSA-N 458.820 3.461 0 40 JGAB c1ccc([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1 13505176 KUHPBESSRPKWCL-RUZDIDTESA-N 454.534 3.362 0 40 JGAB CCN(C(=O)Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21)c1ccccc1 13607658 KNFMBKQZESSCMF-UHFFFAOYSA-N 494.548 3.446 0 40 JGAB COc1cc(OC)c(C2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 14245276 WWIYTQLNSKKKKD-OAHLLOKOSA-N 497.013 3.439 0 40 JGAB O=C(NCCCOc1ccccc1F)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 14246003 LOACHIINSCHPIB-UHFFFAOYSA-N 454.951 3.465 0 40 JGAB Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 14693530 UWEJTOBTZKRRMR-UHFFFAOYSA-N 456.486 3.316 0 40 JGAB C[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 15314413 MFZNOAKTVZHTEP-LRYXAPPNSA-N 450.576 3.181 0 40 JGAB O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 16045755 IQLZMFXSRFOYPM-UHFFFAOYSA-N 496.412 3.236 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16606960 ILCIOLIJQVDVIT-IGSWSUAKSA-N 489.597 3.490 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(NC(C)=O)c3)cc2)cc1 16644144 BRJLHHBYRPUHMH-UHFFFAOYSA-N 480.546 3.334 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)S(C)(=O)=O)cc1 19856101 OEKGFFFXBUKHKN-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC 20005533 VLYMGWXULYDBKP-FQEVSTJZSA-N 498.557 3.003 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20019720 XJXIOMABCXSLSU-UHFFFAOYSA-N 462.549 3.394 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N[C@H](C)c1ccc(Br)cc1 20022622 RYMQXOSGHLJXBK-CQSZACIVSA-N 455.374 3.264 0 40 JGAB COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc2c1CCC2 20275016 WGCDKXGXYOAFJF-SFUIVIKGSA-N 456.520 3.314 0 40 JGAB Cc1cccc(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5NC(=S)N4C3=O)C[C@H]2C)c1 20642627 FTMPTGJZCNRJMY-UTKZUKDTSA-N 461.591 3.180 0 40 JGAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)cc2OC)sc(C(=O)OC)c1C 21596065 HGXLTGSAQZYVMD-UHFFFAOYSA-N 466.537 3.164 0 40 JGAB CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)Oc2ccccc21 21836321 IJICEBGGVHSRHE-XMMPIXPASA-N 479.558 3.260 0 40 JGAB CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c(C)n1 22748013 SMTCYFOTJAQCFE-WVWKGNOCSA-N 489.626 3.460 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1ccc(CN2CCOCC2)cc1 23958670 ZBMGXGFVFOMJEL-UHFFFAOYSA-N 497.592 3.318 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608717 VCAOZEWXYPWAEA-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1 25652385 OJSSMKXNIYVTFJ-UHFFFAOYSA-N 450.504 3.214 0 40 JGAB O=C(NCCN1CCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110807 ZZJVAMCCAMFCLK-INIZCTEOSA-N 462.443 3.137 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)c2)cc1 28959942 KGHWHUZLBRQNTB-UHFFFAOYSA-N 486.619 3.219 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2c(Cl)nc3sccn23)NC(=O)N[C@H]1c1ccccc1 30006069 XGQSNPQELJAFLK-KRWDZBQOSA-N 459.959 3.352 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)CCCn3c(C)csc3=O)c2)cc1 32753597 ZEYYOAFZIKJBOO-UHFFFAOYSA-N 477.564 3.152 0 40 JGAB NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)N(c2cccc(Cl)c2)C(=O)N=C1O 33305892 SOMXDZZHMGBVRO-AUWJEWJLSA-N 478.686 3.473 0 40 JGAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 35288594 MWSNNASQHQJKNN-JBYIUTFZSA-N 488.610 3.269 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 35380024 XRJICMXMTIOPCU-QGZVFWFLSA-N 490.632 3.087 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(-c2c(O)c(C(=O)N4CCOCC4)cn2C)n3C)cc1 36370103 SLNODHDAPMXYDS-UHFFFAOYSA-N 489.532 3.018 0 40 JGAB biogenic COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)c1 57492128 LJRYEMPPENRTNI-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 64986263 XNIIAHFYKVLYKM-HSZRJFAPSA-N 496.541 3.467 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1 67219541 BUIHNZFCLGRIOZ-UHFFFAOYSA-N 493.497 3.284 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(C)(=O)=O)ccc21 100876559 AHDFYKKTMPYXNH-VHXPQNKSSA-N 468.556 3.103 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 100922409 WTGFPVYQFNVVAD-MVAMBDDISA-N 490.628 3.080 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)n1 108108072 HMEYCUAEZSXVGQ-UHFFFAOYSA-N 481.401 3.003 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222481738 NXNRXFKDGFRNJW-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222528098 SBPMEHHWVKSQIU-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222529807 TUZSXGGNFFVHTD-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222867270 JYUNFQXMIDGZND-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCOCC1 222939935 ISEFIAYENQNLRH-KRWDZBQOSA-N 458.580 3.086 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223075156 NWXITOIXVMJPRY-SFHVURJKSA-N 495.592 3.373 0 40 JGAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223098279 HCTKSMBXJGYIDI-VWLOTQADSA-N 493.629 3.229 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223111546 HDQZGGNDLYCPLU-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225114039 TWJFCFKNRCNPGO-ZWKOTPCHSA-N 495.592 3.371 0 40 JGAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1NS(C)(=O)=O 225493796 HVIVSBTXONDPTJ-PMACEKPBSA-N 457.581 3.275 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225664450 BFVMHTUDAJXDPW-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB Cc1ccccc1-c1noc(CNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)n1 225834907 MCHRNLAKSKFFGV-UHFFFAOYSA-N 464.494 3.186 0 40 JGAB CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CC3)n2)CC1 226003544 JWECTCFOZZXZKZ-UHFFFAOYSA-N 451.644 3.488 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1nnc(NC(=O)[C@H](C)Oc3ccccc3)s1)[C@H](C)C2 253388686 SWWLSHYYHJOPHD-CABCVRRESA-N 458.565 3.392 0 40 JGAB CC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(C)cc2)s/c1=C\C(=O)c1ccc(Cl)cc1 255961518 ZDJNVMYGOBWCEB-FTRWIIDWSA-N 469.006 3.279 0 40 JGAB COc1cccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(F)cc3)CC2)c1 257232064 GJHJOPGPJLWYKC-LEOXJPRUSA-N 458.530 3.322 0 40 JGAB Cc1c(CCC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)cnn1C 257323766 WLTMKDCKPNFCGA-UPVQGACJSA-N 452.599 3.360 0 40 JGAB Cc1ccccc1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC[C@@H]1CCCO1 408572894 BNXYQQVCSQBHMO-KRWDZBQOSA-N 499.365 3.330 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2c(C)cccc2C)cc2cc(Br)ccc21 408579740 OPAXGVDEJHQBTO-UHFFFAOYSA-N 487.354 3.106 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408640910 KIZOITPKWOKKAJ-YHYVQYDKSA-N 474.513 3.418 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 409150370 BJRICYCZLKDEKO-UHFFFAOYSA-N 453.568 3.030 0 40 JGAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409154543 OYIUMXBKACFFFZ-UHFFFAOYSA-N 474.384 3.167 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2cc(Br)cc(Cl)c2O)C1=O)Nc1ccccc1F 409214847 UWZCVYIKMUORMY-NSIKDUERSA-N 468.666 3.479 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc2c(c1)OCO2 409355330 JZDJBSSGNYNVLC-QGMBQPNBSA-N 450.428 3.197 0 40 JGAB CCOC(=O)c1c(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C(=O)NC)c1C 590645913 KFRNAACXUHURMB-UHFFFAOYSA-N 468.535 3.217 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)cc2c1 604404110 CJPOUMNACOWUPE-QFIPXVFZSA-N 454.486 3.229 0 40 JGAB biogenic Cc1cccc(COc2ccc([C@H](C)NC(=O)NC3CCC4(CC3)NC(=O)NC4=O)cc2)c1 1631011044 VZCYGLGDFNYSNA-IWRKGLGBSA-N 450.539 3.455 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3 1373976 NASYMESDYCJOCQ-UHFFFAOYSA-N 498.543 3.172 0 40 JGAB Cc1cc(OCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2121203 UUBNGEFLZPEMIV-SFHVURJKSA-N 455.894 3.434 0 40 JGAB biogenic Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)Cn3c4cccc3=O)cc2)cc1 2137355 HGEGRNMFNQVKTN-ICSRJNTNSA-N 463.559 3.217 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Br)cc1F 2149020 DAACLAFXBIVWMI-VLIAUNLRSA-N 493.285 3.404 0 40 JGAB biogenic Cn1nnnc1SCC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 3340145 KDVDIJVHDCOEIT-CQSZACIVSA-N 495.428 3.400 0 40 JGAB CC1CCC(C(=O)N[C@H](C(=O)NCCCN2CCN(c3ccccc3F)CC2)C(C)C)CC1 4762574 YLIFIVZSYLMXRW-VUNKPPBISA-N 460.638 3.421 0 40 JGAB Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c2ccccn2c1CCC(=O)O 8850709 UFMQIRPRTSEEIJ-IRXDYDNUSA-N 484.574 3.294 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(N)n2)sc2c1CC(C)(C)NC2(C)C 9118068 UOSHGPFYWSTRKM-UHFFFAOYSA-N 463.629 3.496 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)N(C1=CCCCC1)C1CC1 9157039 ULTCOMRUAYZNMV-UHFFFAOYSA-N 499.571 3.498 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 9234746 PTMONNWWQSBUEP-SFHVURJKSA-N 487.512 3.346 0 40 JGAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 9378375 MGEWKVUAFZHLQM-LJQANCHMSA-N 453.568 3.311 0 40 JGAB Cc1nnc(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n1-c1ccccc1 9645841 QZVKOWKDHQURFL-UHFFFAOYSA-N 498.568 3.195 0 40 JGAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1 9661198 QXCJOMKYJOJAND-UHFFFAOYSA-N 457.425 3.430 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 9702743 XLVURTFMMWOKSZ-UHFFFAOYSA-N 464.474 3.197 0 40 JGAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9729366 CIQVLSPKMFAFFT-QGZVFWFLSA-N 480.681 3.316 0 40 JGAB CN(C)Cc1cccc(CNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 12751770 BVDOKHCKZBUXHE-OAQYLSRUSA-N 494.455 3.370 0 40 JGAB CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C)CC1 12805915 TUWZSWUZJSECPA-UHFFFAOYSA-N 488.629 3.315 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(I)cc1 12823138 BEWFTXLUKVZICR-UHFFFAOYSA-N 484.359 3.396 0 40 JGAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12907344 QZHQAQCYLFWOBX-UHFFFAOYSA-N 453.347 3.302 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1)OCc1ccccc1 12907658 HGBFIKOLTNEXSA-XMMPIXPASA-N 474.561 3.072 0 40 JGAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)c1 13029696 CEZBZAWGYVVPGD-GJZUVCINSA-N 491.592 3.248 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccc(Cl)cc1 14009785 LPIQIOIXZDNEHN-UNOMPAQXSA-N 464.865 3.360 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 15608562 SPPHZERFERGPLW-OAHLLOKOSA-N 479.986 3.142 0 40 JGAB NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15990439 PIEPGMMLRFZAKU-MLHJIOFPSA-N 461.827 3.360 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15996684 LPDWBIJVQKPTEQ-HZNUMKHLSA-N 472.328 3.433 0 40 JGAB COc1ccc(-c2nc3cnccn3c2Nc2ccc(C(=O)NCCN3CCOCC3)cc2)cc1 19938194 QSGXYHTWKWVGSV-UHFFFAOYSA-N 472.549 3.211 0 40 JGAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCc1ccccc1 20573955 WTBHOPDHDIFUJD-VWLOTQADSA-N 461.518 3.422 0 40 JGAB Cc1cccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5NC(=S)N4C3=O)C[C@H]2C)c1 20642631 FTMPTGJZCNRJMY-DYESRHJHSA-N 461.591 3.180 0 40 JGAB CCN(CC)[C@H](CNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)c1ccco1 21463743 OCLODOUENHBHPS-OAHLLOKOSA-N 460.625 3.368 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(C)cc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698100 FRSURWJWKCVPDF-RUZDIDTESA-N 476.577 3.478 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 22991107 JCZYOFZTAPQCPR-KBXCAEBGSA-N 467.385 3.488 0 40 JGAB Cc1ccccc1CC(=O)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23048308 OGOZQUZXBSZGMD-UHFFFAOYSA-N 455.864 3.497 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)cc1 23909208 WCADVXCPDPOMBM-OAQYLSRUSA-N 472.501 3.049 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 23967732 UOTRGJYKQFQMFK-RUZDIDTESA-N 468.557 3.497 0 40 JGAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)Cc2cc(C(C)=O)ccc2OC)CC1 31778644 HYUUMVOHPBPCGU-HSZRJFAPSA-N 458.942 3.152 0 40 JGAB O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)cc1 32935181 XWJIWSIDDGFOCJ-UHFFFAOYSA-N 453.257 3.265 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc4cc(Cl)ccc4n3C)c2)C[C@@H](C)O1 36394010 CVUKWVDOUZOXQS-GASCZTMLSA-N 477.970 3.382 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1c2ccccc2OC[C@@H]1c1ccccc1 36437903 GZXHTPPIFRAKJP-RUZDIDTESA-N 491.613 3.301 0 40 JGAB CN1CCN(c2nc3ccc(NC(=O)[C@H]4CCCN(S(=O)(=O)c5ccccc5)C4)cc3s2)CC1 38511507 RNVQTCYYUOTJSW-SFHVURJKSA-N 499.662 3.088 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1Cl 39986534 IZHFATWHXNVMRB-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB Cn1ccnc1COc1ccc(COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1 40134863 ISQCMIPMZQDWRX-UHFFFAOYSA-N 455.433 3.453 0 40 JGAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4cc(Cl)ccc4OC)c(=O)n3c2)cc1 44169896 OUNDQZLZPGYKEI-UHFFFAOYSA-N 481.896 3.058 0 40 JGAB CCOc1cccc(CNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 44901308 KXQXMADQORRDRR-DEOSSOPVSA-N 466.559 3.499 0 40 JGAB COc1ccccc1CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 44949397 GDPBOAJSTSWQIC-HSZRJFAPSA-N 452.532 3.310 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(=O)OC)nc3[nH]ncc3c2=O)cc1 51316480 YIINNQLLPIMOCE-UHFFFAOYSA-N 479.518 3.025 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415660 SIJKZCMYJHMWMZ-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc31)CCO2 57494545 VQZZRQRMOOBSFV-UHFFFAOYSA-N 465.506 3.395 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1 57589726 LAHTYGUMWIUKCR-QFIPXVFZSA-N 464.570 3.303 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57641227 WEMVUMODYRGXKL-HSZRJFAPSA-N 480.544 3.462 0 40 JGAB CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H]1CC(O)=NC1=O 64219235 NEDBDIVFRQKONM-WOJBJXKFSA-N 468.531 3.445 0 40 JGAB Cc1ccc(-c2cc3c(SCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)nccn3n2)cc1C 67289706 QLUITZWNXOBLRW-UHFFFAOYSA-N 495.630 3.112 0 40 JGAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1ccc2c(c1)OCO2 67318495 LZKHQUHMCLHKQG-UHFFFAOYSA-N 467.441 3.481 0 40 JGAB O=C(COc1ccc(F)cc1Br)Nc1cccc(S(=O)(=O)N2CCCC2)c1 89780749 INLWEJWSLPZOPS-UHFFFAOYSA-N 457.321 3.390 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 89914304 WCISMAHDIXWXIO-QHCPKHFHSA-N 496.365 3.060 0 40 JGAB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCC[C@@H](c3nnc(-c4ccsc4)o3)C1)CS2 96119097 LGRFZJLQSYTDSC-ZBFHGGJFSA-N 457.581 3.415 0 40 JGAB COc1ccc2cc([C@H]3SCC(=O)Nc4c3c(O)nn4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 96230723 YOCXYVVSINXPIX-ORAYPTAESA-N 470.551 3.344 0 40 JGAB O=C1OC(c2ccccc2I)=N/C1=C/c1ccc(-n2cncn2)c(F)c1 96942847 NGHDVZWIDGCRQR-OVCLIPMQSA-N 460.206 3.356 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O 111499451 POCFVXCIWCIBML-LDADJPATSA-N 470.503 3.312 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222639363 BPPWARSMWOUYKF-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223147661 BQDBWPSNBHYVMM-JOCHJYFZSA-N 473.639 3.483 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223719725 AVSOXYXQVAMWFZ-OAHLLOKOSA-N 486.421 3.167 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 224087673 PLIYAUZBZPZCLD-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225005257 LEPNSLASLVQNLN-ZWKOTPCHSA-N 480.030 3.293 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 225195744 WTCCEDGFMBKIIV-KRWDZBQOSA-N 464.584 3.459 0 40 JGAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)c3ccc(OCCN(C)C)cc3)CC2)cn1 257255990 KJRJHLGOXQVZPY-RUZDIDTESA-N 479.625 3.273 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)c1 408679738 CXCSSRNVGDTHAJ-UHFFFAOYSA-N 450.476 3.059 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@H]1c1ccccc1 409331491 FXCSIZMPSZSKAN-PZHBDVNGSA-N 464.543 3.012 0 40 JGAB O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Nc2cc(C(F)(F)F)cnc2O)CC1 513562436 AQBRDEPYZVTDTB-UHFFFAOYSA-N 458.824 3.215 0 40 JGAB COc1cc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc(OC)c1OC 604419021 KPOIQERZCSGGQD-DEOSSOPVSA-N 473.485 3.466 0 40 JGAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)Cn1cc(C(F)(F)F)cn1)C2 643576433 ZDSFYAOXDXORFH-UHFFFAOYSA-N 468.476 3.008 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 680761 JMPLHKIWBKKATO-CNSVBDKNSA-N 452.532 3.179 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1 903481 FSRPDPACFHXPAH-OAQYLSRUSA-N 492.580 3.228 0 40 JGAB Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 903692 NHLDNXVSGQWEMX-UHFFFAOYSA-N 450.518 3.270 0 40 JGAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccco1 4356208 ISHQBVFSMPNVJV-DEOSSOPVSA-N 461.522 3.124 0 40 JGAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC)C(=O)NC2CCCC2)cc1 6481061 KSBDUHZYDYIVFF-GOSISDBHSA-N 487.626 3.487 0 40 JGAB CC[C@H](C(=O)NCCC(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6821156 SLAXYZXVKJXXGQ-OAHLLOKOSA-N 466.007 3.061 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1 8624939 QHQJBRWJUCNVJY-UHFFFAOYSA-N 486.488 3.011 0 40 JGAB aggregator O=C(NC(=S)Nc1ccc(I)cc1F)c1ccc2c(c1)OCCO2 8831298 DOYOSCWNEGOHAF-UHFFFAOYSA-N 458.252 3.328 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 9172506 YBYJVGFMFFYOIL-ICSRJNTNSA-N 471.604 3.195 0 40 JGAB CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)cc1 9191060 QBJMYYXLSOVJEN-FQEVSTJZSA-N 462.550 3.184 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2=O)c(OC)c1OC 9353941 GGNQMPXERRPSBP-GJRUODPFSA-N 487.475 3.282 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9378328 WAFDJYJSEWBOQZ-UHFFFAOYSA-N 480.634 3.441 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)C1 9390491 CMKIPEYOFAYCGR-AWEZNQCLSA-N 450.944 3.419 0 40 JGAB C[C@@H]1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c2ccccc2S1 9414623 NWBMAFIWMQWDKC-QKFKETGDSA-N 453.520 3.100 0 40 JGAB O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9442241 TZHWJJXZVBJOBR-UHFFFAOYSA-N 492.601 3.452 0 40 JGAB COCCCNC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)nc4ccccc43)nn12 9472106 IUJJIZDWTIUXCH-UHFFFAOYSA-N 489.605 3.423 0 40 JGAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9492143 SEVLWZCOBVEAGL-UHFFFAOYSA-N 453.564 3.153 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 9584866 ZUTCFBZQVHDIDB-UHFFFAOYSA-N 455.879 3.040 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)cc1OC 9743920 XBKWAFDFZBGLSJ-UHFFFAOYSA-N 479.628 3.461 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)ccc1F 9748680 DQUBFPWISHBRIB-IBGZPJMESA-N 475.586 3.439 0 40 JGAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1 9778234 OXJDVKHOPGGKND-CJNGLKHVSA-N 457.581 3.404 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1 9828557 NTZJQPIHGKIVOX-UHFFFAOYSA-N 474.583 3.283 0 40 JGAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2)c1 9907876 ULXSYNLXCXAWMZ-UHFFFAOYSA-N 473.529 3.453 0 40 JGAB Cc1cc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)no1 9957869 RFMYDJSDGRBUEM-UHFFFAOYSA-N 450.524 3.287 0 40 JGAB O=C(NCCOc1cccc(C(F)(F)F)c1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 9969307 QSOUYFRPXOBZCU-ZWKOTPCHSA-N 499.536 3.195 0 40 JGAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)Nc2ccc(F)cc2)C(=O)N(C)C1=O 9973717 IBUAOOQUJWVAFL-UHFFFAOYSA-N 460.462 3.011 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974142 TWWIEFYAKWSEEV-OAHLLOKOSA-N 480.384 3.447 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cn2N)sc(C(=O)N(C)C)c1C 9985703 UODHJBSVRUOTCM-UHFFFAOYSA-N 487.607 3.243 0 40 JGAB Cc1nc(C)c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1 10143769 GMSJBDSZDQASNV-UHFFFAOYSA-N 451.570 3.038 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccccc2)cc1 10278245 BXQYYCGCJVVXGE-UHFFFAOYSA-N 459.612 3.273 0 40 JGAB O=C(NC[C@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)sc2c1CCC2 11914135 BDEGFDMYANHDKF-MRXNPFEDSA-N 482.537 3.083 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc(Br)cc1 12521869 CPTKAMOPCLTWDX-UHFFFAOYSA-N 478.412 3.475 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4)o3)CC2)c1 12753307 JMHDACIKQMEKFF-UHFFFAOYSA-N 453.564 3.424 0 40 JGAB COc1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 12795212 BXKQDHKIESLLIJ-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CCCN(c2cnccn2)C1 12975791 ORQLYGPLPNUCGF-LJQANCHMSA-N 487.626 3.294 0 40 JGAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(C)cc3)NC(C)=O)CC2)cc1 13085038 OYJBRWSSJWSZOC-XMMPIXPASA-N 466.582 3.254 0 40 JGAB Cc1cc(-c2nnc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)c(C)o1 13109910 GXCMHJJNUFZRRX-UHFFFAOYSA-N 466.929 3.468 0 40 JGAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)c(=O)c12 13119939 HREWPSRATRBSIZ-LJQANCHMSA-N 485.631 3.392 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)cc2c1 13494269 HRVJVZSAKOXHTD-QHCPKHFHSA-N 458.566 3.247 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 15912563 JTPZPZHAVKUJQE-FPYGCLRLSA-N 499.372 3.209 0 40 JGAB O=C(NCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844224 PPVGSKLMAFKXLN-UHFFFAOYSA-N 459.568 3.328 0 40 JGAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 18129737 UBAKJWQJJKFCMI-FSNCLGKMSA-N 459.399 3.276 0 40 JGAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Cl 19867594 AQYNHLHZWUJHQT-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1Cl 20494176 KLYTZRUTEILDSO-UHFFFAOYSA-N 467.975 3.385 0 40 JGAB CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(Cc3ccccc3)CC2)=NC1=O 20622085 FQPDPRNDOOMJHY-MUUNZHRXSA-N 469.589 3.484 0 40 JGAB CCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1OCC(C)C 20892994 PWFCYAWLZXAHOE-UHFFFAOYSA-N 478.567 3.166 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)CCNC(=O)c3ccco3)c2)c(=O)n(-c2ccccc2)n1C 20989625 NEGBUBSMOMZOOD-UHFFFAOYSA-N 487.516 3.088 0 40 JGAB C[C@@H](NC(=O)COC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(Br)cc1 22520471 YLPFZJOULPHGGK-CYBMUJFWSA-N 461.312 3.133 0 40 JGAB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C/c3ccco3)c2=O)=N1 22739384 XSERKXULBMXWET-FGGAIWKESA-N 482.558 3.189 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22915441 ZPVXIKHVYXFBNI-AWEZNQCLSA-N 460.928 3.362 0 40 JGAB C[C@@H]1CCc2c(sc3nc(CCN4CCN(S(=O)(=O)c5ccccc5F)CC4)nc(N)c23)C1 24573669 FYSXYDITEQTQHI-OAHLLOKOSA-N 489.642 3.086 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C)cc2)CC1 25009570 QJLSBLFPJUAPHV-UHFFFAOYSA-N 454.552 3.229 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3nc2N2CCCC2)c1 32871779 BABLLCPKEFARJF-UHFFFAOYSA-N 459.959 3.386 0 40 JGAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1 33005223 NMOCFHGKHLNMGR-UHFFFAOYSA-N 476.558 3.434 0 40 JGAB CS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)c3c[nH]c4ccccc34)nc12 38845660 KYRPCNHZVVVJFV-UHFFFAOYSA-N 484.603 3.160 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)cc1OCC 39570453 GFDKRZYXKSEPSE-PUAOIOHZSA-N 469.538 3.137 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2sc(-c3ccco3)nc2-c2ccccc2)NC(=O)NC1 40057537 YEDQSURFIGAMHG-UHFFFAOYSA-N 453.476 3.357 0 40 JGAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)C2=O 40070926 IMCBCWDHBSRRLN-UHFFFAOYSA-N 487.478 3.375 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)c1 57493172 CKBXRHAVUHYBHY-UHFFFAOYSA-N 462.531 3.428 0 40 JGAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)c3CO2)cc1 97943672 WRWGGTKEPCMMJF-HOYKHHGWSA-N 489.576 3.288 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2Cl)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100937432 CNNIWPBRDQVNGH-DOTOQJQBSA-N 476.714 3.400 0 40 JGAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)NC(=O)N[C@@H]1c1ccc(Cl)cc1 102773361 JXHXAMJNVQMMGG-VLEXRZKZSA-N 488.968 3.386 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)cc2)CC1 222754176 YHNSYCQQZNEDAX-UHFFFAOYSA-N 499.633 3.290 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCCSc3nc(C)n[nH]3)cc2)cc1 222874898 NJYMCSCKXTWIFC-UHFFFAOYSA-N 459.597 3.063 0 40 JGAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3cc(Br)ccc3OC)n2)cc1 223351532 GBRMUKCCRCTRIB-UHFFFAOYSA-N 468.329 3.385 0 40 JGAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 223700459 SYUAPBVTVHYWBW-UHFFFAOYSA-N 485.635 3.229 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1C 223988231 OGIHJMYCDDTMFA-UHFFFAOYSA-N 496.585 3.465 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224547983 JFGWKIQMWWKYFB-JOCHJYFZSA-N 499.633 3.191 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224985216 AFZQUVXVVINGQT-VQTJNVASSA-N 459.612 3.093 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225433630 ZMNKUEACUBYWAG-JOCHJYFZSA-N 494.057 3.482 0 40 JGAB O=C(NCc1ccc(F)cc1)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 253369556 DYKASAQTKFVWSS-UIFIKXQLSA-N 474.554 3.235 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260869632 AWEHYPPFCBXHRB-IRXDYDNUSA-N 481.565 3.063 0 40 JGAB CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccn23)C1 306131846 KQTBRBXLVOWPJF-MRXNPFEDSA-N 480.512 3.422 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408532325 NZWVXJNKDHXONV-UHFFFAOYSA-N 492.041 3.469 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 408657752 PHRPIZKIMJDZCX-GOSISDBHSA-N 471.941 3.140 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408832693 IHDKCMSXRYSASK-YMFQVDJJSA-N 452.532 3.179 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@H]1c1cccs1 408874609 CKZSEJHSGZZUMY-SQWSFHKJSA-N 453.589 3.498 0 40 JGAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC 409031404 AMLJLYAMVYTCFD-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB NC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc3ccccc3c2)C1 517804470 PXANCNVWIIUKHC-PXDATVDWSA-N 468.557 3.386 0 40 JGAB CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@H](c1ccsc1)n1cccc1 524729564 YLSGKUOIZYMGEN-UXHICEINSA-N 453.564 3.246 0 40 JGAB biogenic Cc1nc(CN2CC[C@]3(CN(C(=O)Cc4ccc(F)cn4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106401 BCVLCXOKQQYNAY-SQJMNOBHSA-N 496.612 3.350 0 40 JGAB Cc1cnn(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4cccc(Cl)c4)C3)c2)c1 585281618 NIEXMRWFXUIPOV-DQEYMECFSA-N 471.985 3.301 0 40 JGAB O=C(CN1CCC2(CC1)OCc1ccccc12)NCC(=O)Nc1ccccc1Br 1559646649 PWISQFSTZQDPNM-UHFFFAOYSA-N 458.356 3.025 0 40 JGAB COc1ccc2oc([C@H](C)NC(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)c(C)c2c1 1585397143 XLZQHNDVHOCNAD-HZUJVAHNSA-N 454.498 3.271 0 40 JGAB Cc1ccc2c(c1)c1c3n2CCN(C[C@@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@H]3CCC1 896692 MFVKDNKNTHGWSQ-RDPSFJRHSA-N 462.594 3.055 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c1 1221716 MADDMVAULWBDRO-FQEVSTJZSA-N 484.574 3.301 0 40 JGAB NS(=O)(=O)c1ccc(CNc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)cc1 2637363 VXPDMVGURYRYOO-UHFFFAOYSA-N 457.625 3.425 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)c2)cc1 3318446 DYFLJPLVSUGAKK-UHFFFAOYSA-N 497.525 3.331 0 40 JGAB COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@@]2(C)CC[C@@H](OC(=O)NC(C)C)[C@@]3(C)CO)cc1 4236624 ZAZIODITORFWLU-STCUNNHWSA-N 490.641 3.391 0 40 JGAB biogenic,in-vitro O=C1N[C@@H]2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 4278039 RICJGAWBOBFEPU-YADHBBJMSA-N 463.515 3.367 0 40 JGAB biogenic,in-vitro O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F 5080663 LKGMYKHRZLPJRT-DSNGMDLFSA-N 488.515 3.333 0 40 JGAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc(OC)c1OC 8691483 WFRGFZCSVQXURV-JOCHJYFZSA-N 495.454 3.090 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 8707828 GWPOCBPHTLKJHZ-UHFFFAOYSA-N 476.558 3.181 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1 8708197 AFJQCIPFJXABPC-UHFFFAOYSA-N 483.544 3.385 0 40 JGAB COc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccccc2)cc1C 9005353 UMZRBORJRAJFSB-QFIPXVFZSA-N 460.577 3.201 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 9159337 TVIAERNICUBQBB-UHFFFAOYSA-N 487.987 3.023 0 40 JGAB Cc1ccc(-c2noc(CN(C(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)C(C)C)n2)cc1 9194074 DMDKYJRGYNBJOR-OAQYLSRUSA-N 496.589 3.470 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2ccccc2O)CC1 9209112 CLWOMFROAMWFAG-UHFFFAOYSA-N 464.522 3.319 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 9265099 KGRUNHHQEJUSSY-SFHVURJKSA-N 494.621 3.356 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C4CC4)s3)n2C)cc1C 9302578 MOUQCXMTGNPWMZ-UHFFFAOYSA-N 457.585 3.073 0 40 JGAB O=C1CN(C(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CCN1 9336000 AVWCAPQMHPAUEJ-UHFFFAOYSA-N 498.004 3.303 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)OCc1ccccc1 9410550 ILMFTXKMFKJNHB-QZTJIDSGSA-N 468.959 3.297 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)CC1 9412386 LPBNWMCIAPGGCP-UHFFFAOYSA-N 476.624 3.399 0 40 JGAB COc1cccc(CN(C)C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1OC 9442701 XJYDWVZGYQIYKE-UHFFFAOYSA-N 473.529 3.158 0 40 JGAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(CC(C)C)c1C 9464853 LTRTYOQGGWVCHP-SFHVURJKSA-N 480.656 3.296 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1 9466561 JSHMXUITBASLTP-VQIMIIECSA-N 463.625 3.261 0 40 JGAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc(Cl)cc1Cl 9586921 YSLKGCVHYKXHEA-CYBMUJFWSA-N 490.434 3.379 0 40 JGAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9595205 TXUWJNVIZKASDI-HXUWFJFHSA-N 473.558 3.117 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN2c3ccccc3CC[C@@H]2C)C2CCCC2)c(=O)[nH]c1=O 9610142 NHMDMKORFXKATQ-KRWDZBQOSA-N 453.587 3.036 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 9674790 WYYXNWXNHNQWST-SJORKVTESA-N 476.718 3.343 0 40 JGAB CCCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713329 KDOZATJWZNVWIY-UHFFFAOYSA-N 459.506 3.233 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc4c(c3)CCCC4)CC2)cc1 9815474 WROQEAXYHIJYHC-UHFFFAOYSA-N 482.602 3.264 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)Cc2ccccc2)cc1 9971458 HJUNLNUJRUOXRV-UHFFFAOYSA-N 486.615 3.451 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCCCC3)sc2N2CCOCC2)cc1 10233310 RPXBDNHBFMCHSC-UHFFFAOYSA-N 481.665 3.226 0 40 JGAB O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 10381818 SOWHORNUGGSYPK-IBGZPJMESA-N 464.543 3.136 0 40 JGAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 10765986 GDTCYXHNRGBSEB-OAHLLOKOSA-N 457.504 3.226 0 40 JGAB CCCC(CCC)C(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666157 SQHFJQRJJZXEFQ-UHFFFAOYSA-N 463.582 3.177 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(C)cc4)n3)CC2)c1 11917395 UHQFCDKCXWSXMJ-UHFFFAOYSA-N 469.588 3.468 0 40 JGAB COc1cccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c(c2=O)SCC3)c1 12140651 WXVXEAITVCOHFG-UHFFFAOYSA-N 457.552 3.437 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)c1 12588708 VMDBTPFTQLFBHK-UHFFFAOYSA-N 467.573 3.402 0 40 JGAB CCC[C@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1 12633178 FHPVMRZPORNNIQ-RXVVDRJESA-N 476.668 3.156 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc(-c2ccccc2)cs1 12905461 LQNPUHXLEPRPRE-CQSZACIVSA-N 459.549 3.277 0 40 JGAB Cn1c(-c2ccccc2)nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=S 13071866 GPKGMXMPEVPCQH-SFQUDFHCSA-N 455.609 3.194 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)N1CCCCC1)c1ccccc1 14157621 IPGXBGWRBOOEQM-JTHBVZDNSA-N 458.628 3.045 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 14226559 AEDKVBLHQNKQSG-UHFFFAOYSA-N 485.562 3.127 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 14241396 QSPYGEIKVFORRQ-ABVOBTCJSA-N 488.650 3.412 0 40 JGAB CCCNC(=O)[C@H]1CN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 14246582 AORSZQGSASKMQJ-HSZRJFAPSA-N 468.513 3.320 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)cc2c1 19823801 PKANAXZIWOMEDS-UHFFFAOYSA-N 479.650 3.139 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)c2)c1 21526540 ZPDFXEYYNAMNQC-OALUTQOASA-N 459.612 3.413 0 40 JGAB CC(C)(C)c1ccccc1OC[C@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 22079217 QGQTZGQPJMGTQQ-HXUWFJFHSA-N 464.603 3.260 0 40 JGAB O=C(CCc1nc(-c2ccsc2)no1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22226937 ZNKAIIUQXLCLCO-UHFFFAOYSA-N 456.553 3.187 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)C1 22789761 CLQHCSQLGPPMSE-RTBURBONSA-N 479.650 3.274 0 40 JGAB Cc1cc(C)n(CCC(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1 23206374 DOOSNJWVAPETKV-MRXNPFEDSA-N 468.476 3.316 0 40 JGAB CCOc1c(Br)cc(F)cc1NS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC 23399092 LWRDKMKIQIRRLA-UHFFFAOYSA-N 490.303 3.361 0 40 JGAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 23409497 RPELITPKFXLASC-UHFFFAOYSA-N 468.457 3.142 0 40 JGAB O=C(CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc2ccccc2c1 23805647 ZQNMUBALFOWLSW-UHFFFAOYSA-N 460.559 3.217 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)ccc1OCc1ccccc1 23819229 HZOFACONYOHNIB-DWXRJYCRSA-N 465.550 3.391 0 40 JGAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@@H](CO)CCSC)c(C)c13)CCC(C)(C)O2 25108186 VLXPWPGFWVZHDH-OAHLLOKOSA-N 463.596 3.376 0 40 JGAB biogenic O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCC1(c2ccccc2)CCCCC1 25250535 KCNFOSQFNVDYSI-UHFFFAOYSA-N 497.661 3.318 0 40 JGAB CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[C@H](c2ccccc2)C1 30029744 KQLIAUIOHFERPV-VWLOTQADSA-N 467.635 3.091 0 40 JGAB O=C(Nc1nnc(Br)s1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 32818884 JNSWMOGQKNXDOP-UHFFFAOYSA-N 479.381 3.300 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)C1 33005343 JAYKTFGVPOBJAL-PXNSSMCTSA-N 456.564 3.242 0 40 JGAB O=C1C[C@@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400251 YODWFIJJIGAZHP-MRXNPFEDSA-N 471.439 3.317 0 40 JGAB CCOc1ccc(-n2ccn3c(SCC(=O)NCc4ccc(Cl)cc4)nnc3c2=O)cc1 46047862 BRWQITGFNFLECX-UHFFFAOYSA-N 469.954 3.341 0 40 JGAB O=c1c2cc(-c3cccs3)nn2cnn1Cc1nc(-c2ccc(Br)cc2)no1 49004378 FBCIWWLTOPPRTE-UHFFFAOYSA-N 455.297 3.480 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415862 YLJPMWSNCJYRMZ-RUZDIDTESA-N 478.593 3.387 0 40 JGAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)ccc1F 57494694 BKSUBAPVEPZOBX-UHFFFAOYSA-N 459.449 3.256 0 40 JGAB CCOc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 59475194 MVMLHBXNLNXOOF-UHFFFAOYSA-N 484.574 3.484 0 40 JGAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)Cc2coc3cc(C)c(C)cc23)CC1 62566712 ZYXZGZVJHGYEAC-UHFFFAOYSA-N 488.562 3.122 0 40 JGAB O=C(O)C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1 62637598 WWAVYPQMIBHHCM-IBGZPJMESA-N 486.999 3.009 0 40 JGAB Cc1nc(-c2cccc(F)c2)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1CCO 67316807 LAPKCAPJXXVBBG-UHFFFAOYSA-N 460.303 3.294 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)cc1 89442343 RGBGMDHSKCKNHH-UHFFFAOYSA-N 477.948 3.232 0 40 JGAB CC(=O)c1cccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 101222343 PNRRWQNCSQJDSB-UNVPUSBVSA-N 455.510 3.459 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 147571478 PIWKQOZNKIBJRR-SQWSFHKJSA-N 454.935 3.070 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222667638 GHRZWUUAGGVSII-CQSZACIVSA-N 477.489 3.281 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222967842 YZMNBOYXECVINZ-GOSISDBHSA-N 491.629 3.443 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Cl)cn2)N1CCN1CCOCC1 223155310 ATMWBZPWOUFOEA-FGZHOGPDSA-N 469.014 3.225 0 40 JGAB O=C(NCCN1CCOCC1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223368290 BBZGKBHCSCAUOX-NDEPHWFRSA-N 487.600 3.284 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224151929 VPHPJUVBRNJLSS-HXUWFJFHSA-N 480.030 3.358 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224766200 HNQNYBWQUXGNEM-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB COc1cc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c(OC)cc1Cl 224929233 XSAHOJHCEVWSHA-UHFFFAOYSA-N 467.975 3.362 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(-c4ccccc4)n[nH]3)C2)c1 225920175 LMYRDDPNIBFWRN-HXUWFJFHSA-N 499.662 3.398 0 40 JGAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3C)c2)cs1 226053702 RVYJFWSNUOGPCC-UHFFFAOYSA-N 487.603 3.465 0 40 JGAB Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)[C@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)cc1 245230613 VFSUPXYGEQIATC-ZTCQUFLUSA-N 489.547 3.487 0 40 JGAB Cn1cc(-c2cc(C(=O)N3CCN(Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccn2)cn1 257299317 RPNSNVLZVUCLSB-JOCHJYFZSA-N 467.577 3.089 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(Cc2ccccc2)CC1 408531147 MJDOQYKLHIFLKA-UHFFFAOYSA-N 483.565 3.350 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccc2F)CC1 408619678 IKQKONZLQDNIGQ-UHFFFAOYSA-N 475.586 3.118 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409096539 LJTIXIDMOLLDBB-PGPKDTDWSA-N 499.036 3.416 0 40 JGAB CCOc1ccc(NC(SCC(=O)Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378171 NCMFHCPMANVPHE-UHFFFAOYSA-N 482.562 3.440 0 40 JGAB Cc1cnn(CCOc2cccc(CN3CCOC[C@@](O)(COc4cccc(F)c4)C3)c2)c1 585280443 NPZDUADCOKRBFE-RUZDIDTESA-N 455.530 3.052 0 40 JGAB Cn1nc2c(c1NC(=O)CCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]13)CSC2 604418753 YNVGKOMZJUXZIM-JOCHJYFZSA-N 459.531 3.311 0 40 JGAB O=C1CN2CCN(C(=O)Nc3ccc(F)cc3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1 1772594574 MFQONHVXPIDIMF-NRFANRHFSA-N 461.497 3.437 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 2313502 DZMDOYKCRQSHJB-QCHPHUCNSA-N 496.560 3.345 0 40 JGAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 6156115 ZWZWWTXFTWHBBX-IRXDYDNUSA-N 454.508 3.260 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 8754590 CMVIOMHGMSUJSM-UHFFFAOYSA-N 494.495 3.226 0 40 JGAB O=C(O)CCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1 8760507 HDCAUNNRGSACOI-SFHVURJKSA-N 452.532 3.321 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1Cl 9190899 GZVAFUVLMGNBKH-MRXNPFEDSA-N 461.971 3.425 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)C1=O 9245370 DSUGEMQPWHIZHW-XMMPIXPASA-N 479.924 3.348 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCc1ccccc1 9283169 PNLHEHYWJWBRJM-UHFFFAOYSA-N 458.580 3.157 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)Nc1ccc2c(c1)OCO2 9322668 ZNQBQDQLCKQWTR-MRXNPFEDSA-N 457.527 3.488 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 9637477 LFSYYCNJUZHMAY-FMIVXFBMSA-N 487.647 3.311 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)OCO2 9671887 DWKOOLJSXPFASP-UHFFFAOYSA-N 471.469 3.052 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)ccc1OCc1ccccc1 9723675 YFBLQBOMJLKEHJ-UHFFFAOYSA-N 465.550 3.487 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9730255 IWKMSTTZPFZRBR-UHFFFAOYSA-N 491.635 3.288 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)Cc2ccco2)cc1 9815483 HKPYCJVYPRTSOU-UHFFFAOYSA-N 494.573 3.215 0 40 JGAB CCCCOc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(OCCCC)cc2)cc1 9860910 GAOIZGFOGYWHLK-UHFFFAOYSA-N 484.640 3.301 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)n(-c2ccccc2)n1 9884576 DWSMLHILWGXFSL-HXUWFJFHSA-N 498.605 3.263 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)OCO2 12364699 ZBJVMHPZJDXQIZ-QGZVFWFLSA-N 450.900 3.063 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(O)cc2)cc1 12473800 SKBDKKPJYUGETG-NRFANRHFSA-N 495.605 3.389 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 12500154 KRYOHLNOGJZAJF-UHFFFAOYSA-N 494.953 3.097 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccsc3)CC2)C1=O 12600494 JCJAIUGJNZONAZ-VWLOTQADSA-N 462.575 3.013 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC(F)F)c(OCC)c3)CC2)cc1 13070748 SIENVCYMNXCFFJ-UHFFFAOYSA-N 484.521 3.232 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2C)cc1 13127696 RHWHRTYHSSFWHN-UHFFFAOYSA-N 499.612 3.272 0 40 JGAB COc1ccccc1[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 13505202 JDOYZAUQTAAIQG-SANMLTNESA-N 484.560 3.370 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 14108322 WZYSTXYWSYADEF-OAHLLOKOSA-N 471.000 3.280 0 40 JGAB COc1ccc(COC[C@H](O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 14200921 WYUIGKIVPLUWAU-LJQANCHMSA-N 469.504 3.207 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)s1 14241526 JWILJGWBOVPZIA-UHFFFAOYSA-N 453.636 3.317 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C[C@@](O)(c2ccc(C)o2)C(F)(F)F)c1 14241838 DARWNUVMYNERGQ-GOSISDBHSA-N 464.462 3.103 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc(C)c1C 14419771 FMSMFEPPZKKSBY-UHFFFAOYSA-N 470.591 3.451 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 14932743 YCZIERQZIMSFQG-UHFFFAOYSA-N 476.558 3.411 0 40 JGAB C[C@@H](NC(=O)CN(C)CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1 16589261 LCCWHYPUYHIUHT-QGZVFWFLSA-N 489.414 3.033 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20007675 RKIVSEMPNDURPW-HSZRJFAPSA-N 456.539 3.083 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Cl)cc2)c(Cl)c1 20023201 WOMICCQYQLWHKI-CYBMUJFWSA-N 461.367 3.174 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 20328314 PILAEZKOTUJXAH-HXUWFJFHSA-N 494.953 3.002 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 21453809 DQTJFGXSVKQCQN-AWEZNQCLSA-N 461.312 3.301 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(C)c3C)CC2)c1 22230298 CNODHFRQEAJOHN-QHCPKHFHSA-N 471.623 3.122 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2cc(S(N)(=O)=O)ccc21 22310977 BZNKJMXNOORNNJ-UHFFFAOYSA-N 458.487 3.453 0 40 JGAB COc1ccc(-c2nc(CN3CCN(CN4C(=O)NC5(CCC(C)CC5)C4=O)CC3)cs2)cc1 22754368 MGNYUYRLVKWOKL-UHFFFAOYSA-N 483.638 3.395 0 40 JGAB O=C(NCCCN1CCN(CCCNC(=O)Nc2ccccc2F)CC1)Nc1ccccc1F 23468466 LIRJLOILRIBUJI-UHFFFAOYSA-N 474.556 3.306 0 40 JGAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)c1nc(-c2cccnc2)nc2ccccc12 23982494 VALDLVSBGAAWST-UHFFFAOYSA-N 452.562 3.472 0 40 JGAB CC1CCC(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)CC1 32910658 QJPQXDLIRSCBLP-UHFFFAOYSA-N 485.562 3.393 0 40 JGAB CCc1c(C(N)=O)cnn1-c1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1 32915870 GNSVGBXXKXTPLF-UHFFFAOYSA-N 479.356 3.106 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(-n2cncn2)cc1 32935139 VFZYMJGEAUXZAR-UHFFFAOYSA-N 467.595 3.081 0 40 JGAB O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1cccc(Cl)c1 35430735 ZNWWCNCEEWOTBO-UHFFFAOYSA-N 475.774 3.452 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc4cc5c(cc4nc3N3[C@H]4CC(C)(C)C[C@](C)(C4)[C@H]32)OCO5)C1=O 36369730 SGCBAMJSWCCIHN-ZJEXDUHMSA-N 490.560 3.330 0 40 JGAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1Cl 40390717 DTNFPBXBEYKKGJ-KRWDZBQOSA-N 463.925 3.359 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390741 DKMPZZDKIKKHEY-KRWDZBQOSA-N 463.925 3.359 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1ccccc1-n1cccn1 58032844 KVSHPUVUMGXLLM-UHFFFAOYSA-N 450.520 3.182 0 40 JGAB C[C@H](C(=O)Nc1cccc2ncccc12)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 60277926 QIDIBTCEXYREMI-FGZHOGPDSA-N 458.610 3.491 0 40 JGAB COC(=O)c1sccc1NC(=O)C[C@H](CN1CCN(Cc2cccc(Cl)c2)CC1)C(=O)O 71284232 DGZFZNKIZADMJQ-MRXNPFEDSA-N 479.986 3.035 0 40 JGAB Cc1ccc(C)c(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)c1 97943518 PZMBMMRZLWKLFQ-QFIPXVFZSA-N 479.968 3.418 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C[C@H](C)O1 100815613 ZJTNMEFHDFXSRO-JMBQTKCQSA-N 480.011 3.432 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222481050 VPIMBMXYYWEEKR-IITNATTFSA-N 483.609 3.058 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222578911 RQUOZWHSEIADGF-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223431020 ASWFFHLBMJWMJB-QHCPKHFHSA-N 489.638 3.138 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1I 225037653 XYXGQUHDTJZYHF-UHFFFAOYSA-N 476.317 3.014 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(C)c3)CC2)cc1 225495069 XLZRLWRMHWRFKN-UHFFFAOYSA-N 462.637 3.454 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225580547 DXLIOIBBLQSWJG-SIKLNZKXSA-N 499.633 3.252 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225589461 ONYUBHYZBIBBDX-KRWDZBQOSA-N 453.514 3.144 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260862503 ICYGKLXLFODPAU-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 260868678 DNSKBDQWKGXMOP-SFTDATJTSA-N 473.639 3.419 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261024593 WIVARJRZOBODKB-RTWAWAEBSA-N 473.639 3.256 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Br)cc1 408589780 FMGMOYZRIHUWFH-CXUHLZMHSA-N 475.295 3.404 0 40 JGAB COc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408597087 WHFPINBHMPWKCG-KRWDZBQOSA-N 482.986 3.156 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408657222 OKNOFIWHWBXEQS-IBGZPJMESA-N 465.550 3.276 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408666482 ZQPKNVLVQAHQEQ-UHFFFAOYSA-N 484.505 3.331 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 408868156 NPZMLWAJYMWKIG-FNGUVFISSA-N 483.977 3.482 0 40 JGAB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc(N3C(=O)c4nc5ccccc5nc4C3=O)cc2)C1 408974618 FOWJYNCFIHZODJ-GOSISDBHSA-N 485.544 3.151 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1OC 409205087 LFZRQRVZWCOHTN-UHFFFAOYSA-N 488.537 3.381 0 40 JGAB COc1cc([C@H](CC(=O)N[C@H](Cc2ccccc2)c2nc[nH]n2)c2oc(C)cc(=O)c2O)ccc1O 524730781 XEJPLUZOIDUHOZ-RBUKOAKNSA-N 490.516 3.108 0 40 JGAB biogenic Cc1nc(CN2CC[C@]3(CN(C(=O)C4(F)CCC4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106404 BGWQGKIUDLPNJD-PGRDOPGGSA-N 459.591 3.466 0 40 JGAB CC(C)N1CCOCCOc2ccc(C(=O)NCCCC(=O)O)cc2Cc2cccc(c2)C1 643579637 FVLJBYFWGQMTND-UHFFFAOYSA-N 454.567 3.491 0 40 JGAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)NCCc1nc(-c2cccs2)no1 1565524506 IYWQHGBODKTZBV-UHFFFAOYSA-N 452.536 3.052 0 40 JGAB CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3c(F)cccc3Cl)C2)cc1 645077 LNPATQRREATANP-KRWDZBQOSA-N 459.952 3.351 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 1328912 RCTSFFYNJZTVED-UHFFFAOYSA-N 457.552 3.055 0 40 JGAB O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1768727 SWELKHNEFZUPQL-UHFFFAOYSA-N 493.545 3.073 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2160787 VOKULIPOWQVFNM-OAQYLSRUSA-N 478.501 3.432 0 40 JGAB biogenic COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)O)nnc23)C[C@H](C)CC4)cc1 2298597 XWEJXVCILCUKQV-LLVKDONJSA-N 456.549 3.405 0 40 JGAB CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC(C)(C)N1 2781686 XLUSLBYTUTVOLS-UHFFFAOYSA-N 478.442 3.053 0 40 JGAB NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1cccc(Oc3ccccc3)c1)NS2(=O)=O 3264654 MUCVNSYKAFVKEB-LJQANCHMSA-N 465.940 3.182 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3374467 NTLZFRCYMRGCBX-UHFFFAOYSA-N 494.525 3.005 0 40 JGAB O=C(CSc1nncn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8687975 GDKVHOODENOQFI-UHFFFAOYSA-N 457.581 3.173 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1 8995367 QGQKOLRAOMBTIJ-UHFFFAOYSA-N 467.532 3.051 0 40 JGAB Cc1csc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 9583690 LEAZDNDUYSQNFD-UHFFFAOYSA-N 467.922 3.199 0 40 JGAB O=C(N[C@H](CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1)c1ccccc1 9712806 ZRJSFPFNVWCGJS-OAQYLSRUSA-N 483.615 3.142 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3ccc(Br)o3)CC2)cc1 9762491 ZVHNWXQVMAUOOO-UXBLZVDNSA-N 453.358 3.287 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(=O)C4CC4)cc3)CC2)cc1 9897658 CJKPYMGUZXLUDT-UHFFFAOYSA-N 499.589 3.251 0 40 JGAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9952326 KEMIMDLQXBYFTP-QHCPKHFHSA-N 492.597 3.211 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O)c1ccccc1 10578379 NUCLBTPNERGLDV-LMKMVOKYSA-N 460.490 3.176 0 40 JGAB CCCc1n[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OCC)n1 11468096 MVHAJIWZUGGGNM-UHFFFAOYSA-N 467.617 3.061 0 40 JGAB COc1cc2nc(CSCC(=O)NCCc3c[nH]c4ccccc34)[nH]c(=O)c2cc1OC 12389238 QAMFPSPNJSIAAG-UHFFFAOYSA-N 452.536 3.014 0 40 JGAB O=C1C[C@@H](C(=O)Nc2cccc(F)c2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12391730 AGEZUDHHNCBMJL-HXUWFJFHSA-N 475.524 3.433 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2nc(-c3cccs3)no2)NC(=O)N[C@@H]1c1ccc(C)o1 12735823 HJOWDKALHJKZAS-LJQANCHMSA-N 486.506 3.047 0 40 JGAB CCOc1ccccc1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12823415 FWZVWZDZYPOICZ-UHFFFAOYSA-N 452.580 3.220 0 40 JGAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1 12882572 HVAOJBHJPLHDQB-BTRQGYIVSA-N 469.623 3.074 0 40 JGAB biogenic O=c1[nH]c(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc2ccc(Cl)cc12 12929190 YPQHKJXMCRYUTC-UHFFFAOYSA-N 487.796 3.390 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccc(F)cc3)CC2)c(C)c1 13008314 IVGZAUBIRVUIJJ-UHFFFAOYSA-N 466.542 3.082 0 40 JGAB CCOc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCC1 13110063 HNBNNJWQIUCEPR-HXUWFJFHSA-N 459.568 3.076 0 40 JGAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21 13127958 NBRPENQWWDACEV-OAHLLOKOSA-N 460.519 3.447 0 40 JGAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13506677 WYZDPBUZFBMBGP-HSZRJFAPSA-N 465.506 3.444 0 40 JGAB CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1)S(C)(=O)=O 13858214 MXDQMBGKLSDTNG-UHFFFAOYSA-N 486.015 3.163 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(OCC)cc3)ccc2Cl)CC1 15563189 KFFOUIYKVYJXNL-UHFFFAOYSA-N 495.985 3.454 0 40 JGAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 16009988 NNOLMORTMLJTPP-LAWREARLSA-N 471.488 3.007 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCCN1C(=O)CSC1=O 16045233 ZZHLXUQQKONDBK-UHFFFAOYSA-N 465.560 3.109 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)CC1 16690242 QQVVZUGTQYQCHS-SFHVURJKSA-N 459.572 3.321 0 40 JGAB O=C(Cn1nc2[nH]c(=O)c(Cc3ccc(Cl)cc3)nn2c1=S)Nc1ccc(Cl)cc1 16777067 DUZZNWUOEXTKRN-UHFFFAOYSA-N 461.334 3.485 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c1 17364270 BQBSLSTUJQZRPS-UHFFFAOYSA-N 453.568 3.147 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c1 17577231 MVJARSGYKHRUOE-JOCHJYFZSA-N 475.592 3.293 0 40 JGAB Cc1c(C(=O)OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)sc2ccccc12 18816125 ISLDYZYHMBVKEN-UHFFFAOYSA-N 472.588 3.041 0 40 JGAB Cn1c(CCC(=O)OCc2nnc(-c3ccc(Br)o3)o2)nc(=O)c2ccccc21 19316825 RLIMIHRILKOCEW-UHFFFAOYSA-N 459.256 3.015 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3sc(C)c(C)c3C(=O)OC)CC2=O)cc1 21146469 QDLCGBXAVGFZGB-OAHLLOKOSA-N 474.535 3.085 0 40 JGAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 22495499 LKYGPQMNVATLJE-HYMKDAHASA-N 466.582 3.372 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697997 NPVAJLTYJXRWTL-DEOSSOPVSA-N 480.540 3.308 0 40 JGAB CS(=O)(=O)Nc1cccc(NC(=O)CCSCc2nc(=O)c3c4c(sc3[nH]2)CCCC4)c1 29164126 JHYGUEPQSBRFSN-UHFFFAOYSA-N 492.648 3.497 0 40 JGAB CN1C(=O)c2ccc(C(=O)N3CCN(Cc4csc(-c5ccc(F)cc5)n4)CC3)cc2C1=O 29256972 QFSZRKZKSLZFHV-UHFFFAOYSA-N 464.522 3.133 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1I 30873563 XNNPJOIXHXGDBH-UHFFFAOYSA-N 486.331 3.337 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)Cn2c([C@@H](C)NC(C)=O)nc3ccccc32)ccc1C 32957732 XQHQQRHOQUIZOK-QGZVFWFLSA-N 485.610 3.211 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(OCC#N)cc4)c3C)C2=O)o1 33732072 ZWZHYZKRPYJIEC-BKUYFWCQSA-N 474.473 3.469 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccccc2)cc1 38756153 WEQSPDNTUPFVNN-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB CCOc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 41077376 RKHPNFRFOOJXBS-UHFFFAOYSA-N 489.601 3.483 0 40 JGAB COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C 67323233 VESOUIVUGZGQSG-UHFFFAOYSA-N 462.279 3.388 0 40 JGAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)NCc3ccccc3Cl)C3=C2C(=O)OC3)cc1 71326789 MSBLTHHVACFMNY-FQEVSTJZSA-N 457.939 3.256 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 106374953 GJRNLNGUPMLOGM-HXUWFJFHSA-N 483.594 3.118 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 140935069 VDDRMEGABVKBRC-AWEZNQCLSA-N 461.312 3.301 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222640808 APEFBKSUYIUEES-IBGZPJMESA-N 489.638 3.183 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 222714532 YDTINQBCHZNZLN-FQEVSTJZSA-N 473.639 3.107 0 40 JGAB COc1ccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223082790 CGFLHRVALGPYDM-KRWDZBQOSA-N 458.555 3.423 0 40 JGAB COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)s2)cc1 223130499 KCHFVCKTDOKCLA-UHFFFAOYSA-N 488.576 3.427 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223609703 MKIUFTYMEOZHRB-QGZVFWFLSA-N 499.555 3.333 0 40 JGAB COc1cccc(-c2noc(CN(C)S(=O)(=O)Cc3cccc(Br)c3)n2)c1 223656780 QHQXTSQVKUJKJM-UHFFFAOYSA-N 452.330 3.470 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccc(F)cc2)s1)c1ccccc1Cl 223682684 LCBWCOFVMBAOTP-UHFFFAOYSA-N 454.936 3.494 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223826403 XWDVDEMTDHXGKF-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224129528 KQBMEWJCQZFZDK-XMMPIXPASA-N 481.618 3.404 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224178391 UWQUAQDRSNUBAH-JOCHJYFZSA-N 497.617 3.006 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc(C(F)(F)F)cc1 224793441 CHERZGWGHHQUFZ-UHFFFAOYSA-N 469.529 3.384 0 40 JGAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225020651 XLXQAGNYSYPUTK-QFIPXVFZSA-N 497.617 3.087 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225149016 XBGPEJSYUGKPFB-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3C)c2)n1 226053827 FEMFIWZSAFUCMJ-UHFFFAOYSA-N 496.589 3.246 0 40 JGAB CCN1CCN(c2ccc(N)cc2NC(=O)c2cccc(I)c2)CC1 226258813 YWXMOWYLYQNAOB-UHFFFAOYSA-N 450.324 3.268 0 40 JGAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccc(CN4CCOCC4)cc3)ccc2c1N 257241948 IAJCMLRKJJDKOH-NRFANRHFSA-N 493.633 3.438 0 40 JGAB O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1ccccc1OC(F)F 257257880 KRLZDVYGWLVSGU-DHLKQENFSA-N 459.537 3.370 0 40 JGAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3CSCC3=O)C2)n1 257306799 SVYIHJZBVRCVOR-MRXNPFEDSA-N 460.003 3.102 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1 408650491 BAGJRTFZQNMEMU-QHCPKHFHSA-N 499.567 3.497 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408665916 QWCKXUBVMJGXGT-ZGJXEWGXSA-N 460.530 3.119 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 409060764 VUMKEPXWDIPELM-HCOVDNQSSA-O 458.538 3.418 0 40 JGAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC 409134877 ONIVOAIDHJXDAO-CXUHLZMHSA-N 488.356 3.472 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCN3CCCC3)c2C1 643571076 VGGDETQNOLDRNL-UHFFFAOYSA-N 458.647 3.039 0 40 JGAB CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc(N)cc(F)c3s2)CC1 653779573 BPIQMMZHTSPWSP-QGZVFWFLSA-N 458.592 3.387 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 959621 NKENCYBOEIPGBE-UHFFFAOYSA-N 496.310 3.447 0 40 JGAB Cc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1 1335325 OSQSRIOAPVGYRU-IBGZPJMESA-N 476.982 3.405 0 40 JGAB Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)ccc1-n1cnnn1 1338970 BIPHQILBFQXVPW-UHFFFAOYSA-N 481.509 3.230 0 40 JGAB CC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 1375749 IZHIJUMCFQIXOS-UHFFFAOYSA-N 452.540 3.262 0 40 JGAB CCCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n21 1818981 FYCDPTQOAZDGJW-BARSGRSVSA-N 478.570 3.206 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 2639502 DBAPWCNTOSXJDJ-UHFFFAOYSA-N 489.503 3.326 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc(OC)c1C 2645129 KOPMTYUNJHCFCM-UHFFFAOYSA-N 460.596 3.393 0 40 JGAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1OC(F)F 2803175 HZUPBDWINPDPRT-CYBMUJFWSA-N 458.458 3.475 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 3302922 DUFKZXWOWQKSIU-QHCPKHFHSA-N 470.481 3.278 0 40 JGAB CCCCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 3371040 VGNHMPPOJPGTPI-CQSZACIVSA-N 490.607 3.010 0 40 JGAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O 3495794 HEIYFTDICDRHNA-DFBJGRDBSA-N 453.539 3.028 0 40 JGAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134040 USFNAQMAPDSUAK-GOSISDBHSA-N 452.534 3.059 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 8918264 QSFJZPFPPPRENH-VWLOTQADSA-N 479.489 3.220 0 40 JGAB biogenic COc1ccc2c(C)cc(SCC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)nc2c1 9120430 KMXFEOSZVFQFMD-QHCPKHFHSA-N 450.520 3.142 0 40 JGAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)S(=O)(=O)/C=C/c1ccccc1 9253740 LCUBEZWDGUAODI-MDZDMXLPSA-N 465.457 3.157 0 40 JGAB COc1ccc(N2C[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)CC2=O)cc1OC 9318269 UQJFQKYIUDTAFC-CQSZACIVSA-N 455.467 3.300 0 40 JGAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc2ccccc12 9410545 GAAJVLAWSINCAS-UHFFFAOYSA-N 465.575 3.386 0 40 JGAB CCOc1cc2c(cc1CNC(=O)Cc1ccc(S(=O)(=O)N3CCCC3)s1)O[C@H](C)C2 9497917 HACREAYJOVLZAO-OAHLLOKOSA-N 464.609 3.114 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H](c1ccccc1)c1cccs1 9534204 KTBCNJNMEICXJP-HSZRJFAPSA-N 472.588 3.054 0 40 JGAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 9562124 KMQRNXUMVFUARQ-UHFFFAOYSA-N 472.350 3.225 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C 9579756 PPTCHZGNLVHSOB-UHFFFAOYSA-N 459.455 3.241 0 40 JGAB O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(S(=O)(=O)N2CCCC2)cc1 9633197 JZNPLQJMTBWOTG-UHFFFAOYSA-N 464.565 3.313 0 40 JGAB Cc1ccc2nc(COC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)cc(=O)n2c1 9633888 AOFOVRHKQGUITJ-UHFFFAOYSA-N 489.553 3.107 0 40 JGAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9635500 GURIZHCNENKBFP-UHFFFAOYSA-N 457.581 3.091 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 9666237 IZKSFHGFILEMPJ-MRXNPFEDSA-N 472.592 3.315 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9671760 NYFIOQHNBZEKST-NRFANRHFSA-N 474.513 3.236 0 40 JGAB O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1cc2c(s1)CCCCC2 9703325 DDVCOJLQGZASKO-IBGZPJMESA-N 461.605 3.390 0 40 JGAB COc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9739291 QUVMENZFIXVICE-UHFFFAOYSA-N 467.547 3.394 0 40 JGAB COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 9739682 WGVXKPDDSNFZOK-UHFFFAOYSA-N 499.614 3.196 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1C 9748751 UXNCKGZMCKOUDI-FQEVSTJZSA-N 475.586 3.439 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9875519 MLOULZVQENBOIP-LJQANCHMSA-N 489.619 3.093 0 40 JGAB CCc1ccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974166 ICBVMTQKHONYLI-UHFFFAOYSA-N 470.526 3.434 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1C 9974585 QZYLDBKLFOCPIJ-LJQANCHMSA-N 492.041 3.407 0 40 JGAB Cc1ccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(Br)c1 11068803 MEWDJPQJLXRAPA-OAHLLOKOSA-N 473.371 3.392 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N4CC(=O)Nc5ccccc54)cc3C2=O)c1 11184531 WHGXRQPDZBWBIO-UHFFFAOYSA-N 483.480 3.246 0 40 JGAB COc1ccc(OC)c(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)c1 12236843 WIEWOGIRJCDPCX-UHFFFAOYSA-N 488.953 3.434 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3cccs3)N(C)C)ccc2Cl)C[C@@H](C)O1 12764748 QPVYEZOOWDOGQS-DAYGRLMNSA-N 486.059 3.232 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3cccc4ccccc34)C2=O)cc1 12890504 HUUBFJRTPKLKOW-SANMLTNESA-N 458.518 3.012 0 40 JGAB C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)[nH]c(=O)c23)C1 12940903 IJQWICQDFCNXNP-HUUCEWRRSA-N 490.626 3.316 0 40 JGAB Cc1cccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c2C)c1 13015399 BZILMGDILCRBAU-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(C)n1Cc1ccco1 13102388 VLOMIJQZJUUGNV-CMDGGOBGSA-N 471.554 3.432 0 40 JGAB CCCc1nc(SCC(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c2c3c(sc2n1)C[C@H](C)CC3 13510588 CNWIGNUTIBJQHH-SNVBAGLBSA-N 459.597 3.184 0 40 JGAB Cc1ccc(CCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 13673450 UUYXVCDMSYCDAE-UHFFFAOYSA-N 486.375 3.115 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC[C@H](c3nc4ccccc4s3)C1)C2=O 14124661 NGOMEFLOVNKVQA-PMFMOCITSA-N 455.584 3.008 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@H]2COc3ccccc3O2)o1 14253381 WUVZWMOUUMQMQZ-FZKQIMNGSA-N 452.492 3.438 0 40 JGAB COC(=O)c1c(C)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1-c1cccc(C)c1 19821620 LYSBMRMYFYIFMY-UHFFFAOYSA-N 463.515 3.104 0 40 JGAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1 20024605 QAVSKQWSXYVTQP-INIZCTEOSA-N 481.412 3.280 0 40 JGAB CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nnc1-c1cccs1 20214223 FCZLTEGLSSZMEO-UHFFFAOYSA-N 465.582 3.013 0 40 JGAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1 20245701 GUHZHZYTKOQUNR-UHFFFAOYSA-N 459.996 3.385 0 40 JGAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)s1 21011201 XTWXVGFQZGFYOI-UHFFFAOYSA-N 488.473 3.162 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cc3c(C)nn(-c4nc(C)cc(C)n4)c3C)n2)o1 23129867 WZBUMANPNGWHBT-UHFFFAOYSA-N 479.566 3.430 0 40 JGAB O=C(Nc1ccccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 24749889 XYKHGHQUWIHKMO-UHFFFAOYSA-N 488.573 3.031 0 40 JGAB COc1cc(OC)cc([C@@H](NC(=O)CCNC(=O)c2ccc(Cl)cc2)c2nccn2C)c1 25160338 UBISFIHDKAVEMQ-OAQYLSRUSA-N 456.930 3.116 0 40 JGAB CCc1nnc(CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)o1 25808703 DOOUYEOSZQCMQA-UHFFFAOYSA-N 472.411 3.176 0 40 JGAB CC(=O)Nc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C)CC3)C[C@H]2C(C)C)cc1 30880814 GIIBHMJWYACPMO-LSQMVHIFSA-N 468.642 3.394 0 40 JGAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ncc(Br)cc2[nH]1 32738729 LTXVBKPQXSRZGP-UHFFFAOYSA-N 484.401 3.010 0 40 JGAB Cc1sc2nc(CN3CCN(C(=O)CCc4nc(-c5ccc(F)cc5)no4)CC3)[nH]c(=O)c2c1C 32750755 VSVMHKHTVMUIKY-UHFFFAOYSA-N 496.568 3.068 0 40 JGAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 32870601 MGKUMXPPGHXRKM-UHFFFAOYSA-N 497.360 3.051 0 40 JGAB COC(=O)c1sccc1NS(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 32936751 WKXFDBJUAFGZOM-UHFFFAOYSA-N 467.546 3.412 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCOc3ccccc3OC)C2=O)cc1OC 33481831 DJAWTCANDDSULP-RCCKNPSSSA-N 486.546 3.334 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)no1 33939890 HODQVFPJMNASCD-NHPGZMOWSA-N 490.560 3.034 0 40 JGAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc(C3CC3)nc21 36383724 YLQFADDXRIJTMS-UHFFFAOYSA-N 482.610 3.078 0 40 JGAB Cc1nc2sc3c(c2c(=O)n1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C)CCC3 36612044 KUWXPSQTUGHXJT-UHFFFAOYSA-N 470.555 3.052 0 40 JGAB C[C@@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1 49006654 DJHXMQBAVOHMAF-CQSZACIVSA-N 452.902 3.125 0 40 JGAB CC1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)CC1 49006658 TZCAZTJLULOHPY-UHFFFAOYSA-N 452.902 3.125 0 40 JGAB O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 58133175 LKBMYICMRQNKAO-UHFFFAOYSA-N 477.030 3.275 0 40 JGAB Cc1cccc(N2CCN(CC[C@@H](C)NC(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 58948370 IQRIWQQFCRCJCS-JOCHJYFZSA-N 483.678 3.365 0 40 JGAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 84544622 DLKPJABDSRXRKJ-GOTSBHOMSA-N 454.530 3.166 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@H](C)C(C)C)c1 89791228 OSAXOTDOQWLGHX-OAHLLOKOSA-N 482.986 3.491 0 40 JGAB C[C@H](NC(=O)c1cccnc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 94992904 GPFAFPWBANCXLX-SFHVURJKSA-N 464.516 3.412 0 40 JGAB O=C(O)[C@H]1[C@H]2C[C@@H]3[C@H]1C(=O)Oc1ccc(Br)cc1[C@@H]1c4sc(=O)[nH]c4S[C@H]2[C@@H]13 100818674 ZMJMJBZJCZCMAU-KJZBBKMASA-N 480.361 3.307 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)c2cc(Cl)ccc2C)cc1 113934368 KIFIVYGUMQIGCD-UHFFFAOYSA-N 450.004 3.363 0 40 JGAB CC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 113935846 LJTIBENDOBSHSZ-UHFFFAOYSA-N 482.599 3.440 0 40 JGAB COc1ccc(CCNc2ccc(S(=O)(=O)NCCCOC(C)C)cc2C(=O)O)cc1 217646037 LTXJLXDHUUQPSJ-UHFFFAOYSA-N 450.557 3.141 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218178852 GYTUZDVWXFXFPM-RTBURBONSA-N 480.922 3.121 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(I)cc1 222577893 KHONDJGPWOWAET-CYBMUJFWSA-N 486.737 3.487 0 40 JGAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCCN1CCOCC1)c1ccccc1 223552890 JTTMWXIBBCAEBO-RUZDIDTESA-N 453.583 3.014 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 223862803 DTRBIZGKSVIWLJ-LIRRHRJNSA-N 473.016 3.166 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224642973 HBIJDNIIOOENRV-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c(I)c1 225021041 VCERYZOYTLFVSX-UHFFFAOYSA-N 450.276 3.324 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225502348 FLYLVFGIIHEFHW-NRFANRHFSA-N 473.639 3.320 0 40 JGAB CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 245231888 MAMIGLHSSPNZDL-SRCMBBCTSA-N 498.535 3.127 0 40 JGAB O=C(COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1)Nc1ccc(Cl)cc1 256055926 ZFTMGDIWCDIWIM-MOSHPQCFSA-N 489.944 3.432 0 40 JGAB Cn1c(=O)n(CC(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3)c2ccccc21 257205178 AXYQFLSXMJWEII-BMHKEXBGSA-N 458.606 3.473 0 40 JGAB Cc1cccnc1C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1 257209681 BRLVLNQPGYCSRB-UHFFFAOYSA-N 455.530 3.079 0 40 JGAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3cnccc3c2)C1 257311967 ULVICCIWHYLWTR-NRFANRHFSA-N 461.562 3.226 0 40 JGAB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257320545 VXHVCFKFYIGWTL-CVDCTZTESA-N 490.000 3.422 0 40 JGAB C[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672058 YUFLOQJRHVVACG-CESHALSISA-N 470.831 3.036 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408674516 ZXWVIGDVNPGAIU-INIZCTEOSA-N 456.454 3.454 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cccc(C(=O)N4CCOCC4)c3)C(=O)[C@@H]2C1 408675186 AJEUYBFQZLWGBH-RBBKRZOGSA-N 473.529 3.257 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c(OC)c1 409024286 JHLIPAOQZOSEDO-UHFFFAOYSA-N 491.006 3.312 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC 409103013 XAXOPOOQWCCKNU-HWYOBBEWSA-N 461.587 3.112 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)c1 409121927 ZEZOJEKWROWCDC-LZYBPNLTSA-N 478.288 3.297 0 40 JGAB Cn1cc(NC(=O)CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)cn1 643588921 MKDBRGXAVKQHIF-UHFFFAOYSA-N 498.587 3.318 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 3428402 RKCRMXLPZFNICV-UHFFFAOYSA-N 459.549 3.004 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-c3nnn[nH]3)cc2)sc2c1CC[C@@H](C)C2 3428917 ITXWFQMZXTXJNY-GFCCVEGCSA-N 469.523 3.025 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](CC)C(=O)NC(C)(C)C 6632203 JAWBZPKHFRBRJX-QGZVFWFLSA-N 468.558 3.367 0 40 JGAB O=C(NCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 8595624 FCQSGXANJRIIHV-AWEZNQCLSA-N 450.973 3.062 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 8742404 CREKLQNYVJDFPW-KMRPREKFSA-N 481.508 3.454 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8809440 BYKLAPIJESZXAB-WVWKGNOCSA-N 496.972 3.377 0 40 JGAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1nc2nccc(C)n2n1 8825514 LKQGIBUJLILIAA-UHFFFAOYSA-N 465.491 3.133 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 8986936 DWZHJXWFNBYBNN-UHFFFAOYSA-N 452.580 3.317 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2C(C(=O)Nc3ccccc3)=NN(c3ccccc3OC)[C@@H]2C1=O 9075638 MMGRKZZHYXNAEZ-GGAORHGYSA-N 470.485 3.077 0 40 JGAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1nc2ccccc2[nH]1 9125122 AJMGJUVOBCUBDU-QHCPKHFHSA-N 498.605 3.248 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NN1C(=O)NC2(CCCCC2)C1=O 9170849 DRHQZYQVKSJZES-UHFFFAOYSA-N 472.571 3.421 0 40 JGAB CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)CC[C@@H](C)C4)CC1 9307901 NQMVEBAIDLYTIV-CYBMUJFWSA-N 455.613 3.365 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)cc1 9354699 PZJWQYJWSBWBNA-UHFFFAOYSA-N 483.999 3.486 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1 9646107 MYYRPTIZULNRRO-UHFFFAOYSA-N 484.585 3.406 0 40 JGAB Cn1cccc1[C@@H]1CCCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9663136 YGACDQBYSNWHQO-NRFANRHFSA-N 451.614 3.116 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)COc2ccc(Cl)c(C)c2)c(C(=O)OC)c1C 9781801 FFJOLVFIWJFAJU-UHFFFAOYSA-N 469.899 3.152 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3cccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)C[C@@H]2C)c1 9860427 FCWZYTHYXWTIBQ-WTOYTKOKSA-N 484.647 3.026 0 40 JGAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 9957098 IQGFKOHETFSVLJ-HOYKHHGWSA-N 499.589 3.408 0 40 JGAB CC[C@@H](C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 12490837 LUSMKXKOCBQBGT-IEBWSBKVSA-N 468.583 3.215 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCCCN1CCCC1=O 12565805 ZLUDQYHGHDDLRK-UHFFFAOYSA-N 485.009 3.319 0 40 JGAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12568009 VTGCNHFUYCBPFB-UHFFFAOYSA-N 460.559 3.231 0 40 JGAB Cc1ccc2[nH]c(SCC(=O)NCCNC(=O)CSc3nc4ccc(C)cc4[nH]3)nc2c1 12577848 PGHAUHNKYHFJBO-UHFFFAOYSA-N 468.608 3.173 0 40 JGAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H]1c1nc2ccccc2s1 12689136 TVHGTQHOATVZTK-GOSISDBHSA-N 475.567 3.434 0 40 JGAB Cc1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 12695330 NCVGDRPMCWZCBW-UHFFFAOYSA-N 493.944 3.389 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)cc1S(=O)(=O)N(C)C 12896478 KSUFRFMICIDLGJ-GOSISDBHSA-N 465.641 3.210 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cc(=O)oc3cc(Br)ccc23)C1=O 13096105 UKQDCAQURFBJBF-NRFANRHFSA-N 471.263 3.251 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1sc2c(c1C(N)=O)CCC2 13137740 RSDKEKPGKQKCKR-UHFFFAOYSA-N 477.608 3.161 0 40 JGAB CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1OC 13677304 KFCHZBYNVCKGOG-INIZCTEOSA-N 467.547 3.347 0 40 JGAB COc1cccc(N2CCN(C(=O)c3cc4ccccc4nc3C3=NC(=O)[C@@](C)(C(C)C)N3)CC2)c1 13727093 SDPSPCARWFJASG-MUUNZHRXSA-N 485.588 3.497 0 40 JGAB Cc1cc(C)n(-c2nc(NCCCN3CCOCC3)c3c4c(sc3n2)COC(C)(C)C4)n1 13811217 QODSHBZYOYTGCX-UHFFFAOYSA-N 456.616 3.479 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NC[C@@H](c1ccco1)N1CCCCC1 14184644 JWEVQQFZNFTJIX-IBGZPJMESA-N 465.641 3.402 0 40 JGAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)c2c(-c3ccccc3)csc2n1 14233239 AQTRLCLIBYEUCL-UHFFFAOYSA-N 493.614 3.277 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2C)S(C)(=O)=O)cc1 15019660 ULXVDQVXWIFPHH-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4C)cc3)nc2s1 15771352 AXRFRVJQADRITI-UHFFFAOYSA-N 464.503 3.142 0 40 JGAB S=C(NC[C@H](c1cccnc1)N1CCOCC1)Nc1ccc(I)cc1 17169538 NPTWRBXIXQYVNS-QGZVFWFLSA-N 468.364 3.046 0 40 JGAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1 19311691 IMUCJIRVHQPVBS-KRWDZBQOSA-N 455.561 3.183 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)CN(C)CC(=O)Nc3ccc(Br)cc3C)ccc21 19530859 DUPVDRCULXDYPK-UHFFFAOYSA-N 473.371 3.176 0 40 JGAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1CCN1CCOCC1 20219677 QRTUVEMIQXXAMU-HXUWFJFHSA-N 469.335 3.433 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 20488982 PVMSZDTVIFDNJT-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 22229380 BMQZMZMRMPVVIA-UHFFFAOYSA-N 495.601 3.250 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1Cl 22269422 WHFDPVNYQVQQSK-OAQYLSRUSA-N 473.982 3.340 0 40 JGAB COc1cc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc(Cl)c1OCC(C)C 22599483 NOYWFJXRBTZZBX-UHFFFAOYSA-N 474.001 3.458 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 22601206 BFNOYEHHZQXVAX-UHFFFAOYSA-N 461.547 3.115 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3Cl)N3CCN(CCO)CC3)c(O)n2n1 22854624 FPCDPPMIFMJIID-MRXNPFEDSA-N 456.399 3.065 0 40 JGAB O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997486 BHYIVZFYLHZETO-UHFFFAOYSA-N 491.610 3.355 0 40 JGAB O=C(COC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1)NN1C(=O)NC2(CCCCC2)C1=O 23990219 SWMNINJRMXGXCL-JKSUJKDBSA-N 484.578 3.399 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21 25049893 JBIKDVNDKLZPOZ-GOSISDBHSA-N 462.428 3.217 0 40 JGAB COc1cc(COC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC 26919822 KUFPPHRMSOOJFR-OAQYLSRUSA-N 464.990 3.061 0 40 JGAB Cc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 33310015 AMTNLTIFDJDDCA-UHFFFAOYSA-N 488.013 3.454 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325562 TWGYWAOPHOLIAN-QFIPXVFZSA-N 464.591 3.181 0 40 JGAB CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1 38207043 OTIMXWUQXDWAFL-MRXNPFEDSA-N 486.326 3.041 0 40 JGAB CCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccc(-c4cn5cccnc5n4)cc3)cc(C(C)C)nc21 40152701 ZXBXBEDPJOKILZ-UHFFFAOYSA-N 469.505 3.190 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCCC1 44874457 GPDBDXUNWATWMA-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB Cc1cc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)ccc1Br 45970696 YDEOYNXGWIZHCF-UHFFFAOYSA-N 480.413 3.116 0 40 JGAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478424 COPRSGFZFVRZMB-JOCHJYFZSA-N 486.613 3.409 0 40 JGAB CC(=O)NCCc1nc2cc(NC(=O)CN3C(=O)c4ccccc4Oc4ncccc43)ccc2n1C 95548238 SGZFSMQDZVSLJK-UHFFFAOYSA-N 484.516 3.038 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CC34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)c1C 100674968 RRIOLVGTVIEESD-URFUVCHWSA-N 474.667 3.475 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 100749824 WNUPRTGQRHBXBU-XPUPLBFISA-N 457.482 3.292 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 103527460 AHCFMHQXOHBPPB-YSTOQKLRSA-N 480.318 3.055 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222935241 NLOMFBZIRCSKIL-JOCHJYFZSA-N 459.612 3.129 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccco1 223131701 NFQMFCBVRDLIFJ-RPWUZVMVSA-N 465.623 3.446 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224753473 YNUAHOMSLWVZGZ-SFHVURJKSA-N 480.030 3.358 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 225493742 ZTKZVXWURMVGEB-UHFFFAOYSA-N 472.542 3.243 0 40 JGAB Cc1ccccc1-c1noc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n1 225556946 JACGDXXPGPCQBX-INIZCTEOSA-N 474.970 3.416 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)cc1OC 225854484 LRHOHKLCDPWSSF-GOSISDBHSA-N 462.568 3.051 0 40 JGAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5nccn5n4)C3)c2)nc(C)n1 257295655 QZHXDEPBAJZFLC-IBGZPJMESA-N 457.538 3.211 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1Cl 260904026 ZTOZDBAEIFUVLK-GFCCVEGCSA-N 453.973 3.355 0 40 JGAB COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 408552812 VQHXUEUADWVTAT-OVCLIPMQSA-N 455.330 3.125 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c1 408642791 FFELPDAUCBVTGD-AWEZNQCLSA-N 462.296 3.245 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 408700049 AFIJUFQWEBECET-UHFFFAOYSA-N 479.624 3.064 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408875114 DDSLJFYDZMDZGY-CVGPFBNFSA-N 477.586 3.445 0 40 JGAB CCOCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 409109307 BJMQFSIKQWQXCY-UHFFFAOYSA-N 454.976 3.477 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 409131426 JASAFSAWGYOGBA-LJQANCHMSA-N 465.575 3.452 0 40 JGAB COCCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 409132232 WZGNEKUEADFOKC-YHYXMXQVSA-N 484.109 3.442 0 40 JGAB CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OC 585274110 WASTXPHCIYLIPM-NDEPHWFRSA-N 495.620 3.484 0 40 JGAB COCCC(=O)N1CCNC(=O)c2cccc(c2)Cc2cc(-c3ccncc3)ccc2OCC1 643575323 COQAZOXCICYJFE-UHFFFAOYSA-N 459.546 3.327 0 40 JGAB O=C(COc1cc(F)ccc1F)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555742 GOJOZADGGOUUSG-CUNXSJBXSA-N 493.510 3.162 0 40 JGAB O=C(Nn1c(SCC2CCC2)nc2ccsc2c1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 2298164314 VQRMXTJQZHJHHO-QGZVFWFLSA-N 468.604 3.469 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 941744 JWKJMAGJTBRZLG-ZIAGYGMSSA-N 498.557 3.216 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2436192 LMLCHHOVDIOMBV-GOSISDBHSA-N 457.792 3.306 0 40 JGAB CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2 8672023 HEQCGAIERBEVQT-UHFFFAOYSA-N 464.545 3.306 0 40 JGAB COc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 8687328 SCKMXVKWUJTMKA-FQEVSTJZSA-N 466.563 3.048 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8749212 BLRNLUMNWPKYPH-NQIIRXRSSA-N 463.575 3.163 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4nc(CC(=O)O)cs4)c12)OC(C)(C)CC3 8765454 LMCSJADYSXITRZ-UHFFFAOYSA-N 458.492 3.306 0 40 JGAB biogenic CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9124596 LMACUURBKAAZOC-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2n1 9199532 AASLLBMBBSCSMF-WMZOPIPTSA-N 458.609 3.139 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 9252469 AVXAOGGVOBMGOZ-BVAGGSTKSA-N 463.534 3.055 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2C)cc1 9283841 DRZDMUITNVYVMO-LLVKDONJSA-N 479.484 3.144 0 40 JGAB COc1ccc([C@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 9348484 PEHZSNWZQWTUKR-JOCHJYFZSA-N 451.910 3.487 0 40 JGAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(C(=O)NCc2ccco2)CC1 9487661 TUILTZJNHWEDSV-QFIPXVFZSA-N 467.566 3.496 0 40 JGAB CCN(C(=O)COC(=O)c1ccc(-c2ccc(OC(C)=O)c(Cl)c2)cc1)[C@H]1CCS(=O)(=O)C1 9510358 FMHDRZWVQPEAKP-IBGZPJMESA-N 493.965 3.125 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1 9519305 KQHRWHSAAATQIT-QGZVFWFLSA-N 475.549 3.058 0 40 JGAB Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCC1 9699020 DJCNIDZPLRIHKW-UHFFFAOYSA-N 456.399 3.245 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)/C=C/c3cnn(-c4ccccc4)c3)CC2)cc1 9779872 GFBWJSSXSOCULY-JLHYYAGUSA-N 450.564 3.117 0 40 JGAB CC(C)[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCCO2 9790646 JXODIKGMWDMLLH-QFIPXVFZSA-N 477.558 3.010 0 40 JGAB O=C(COc1ccc(Cl)cc1)NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21 9823484 GLKMRLGNLNIWPB-UHFFFAOYSA-N 472.332 3.143 0 40 JGAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2)CC1 9828494 XRCRPLWKNUXAOT-UHFFFAOYSA-N 477.011 3.489 0 40 JGAB O=C(/C=C/c1nc2ccccc2s1)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 10022407 VHAAIVKCKDYLEO-SXSDINLZSA-N 462.593 3.201 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1OC 10127423 WGPQLCGLCDHLRU-ZRDIBKRKSA-N 481.578 3.201 0 40 JGAB COc1ccc(CCN(C)C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1OC 10239230 DMCROULFMHZRAF-IBGZPJMESA-N 497.617 3.386 0 40 JGAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 10876041 MUVHEDZJMPPONM-VQTJNVASSA-N 469.607 3.336 0 40 JGAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(F)ccc21 11726389 VBBUFNZUONIUEP-GHEHLFKRSA-N 477.583 3.401 0 40 JGAB C[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)C[C@H](C)O1 12528400 RKGHUVOJVZMMDP-ROUUACIJSA-N 478.014 3.100 0 40 JGAB O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12531732 OUVVTRQCJZMPJJ-UHFFFAOYSA-N 451.957 3.106 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)o1 12542405 NJMXKNXDUQWFCU-CYBMUJFWSA-N 451.508 3.299 0 40 JGAB COc1ccc(CN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)[C@@H](C)Cc2cccs2)cc1 12771702 WWJYJMBUMOBZLH-KRWDZBQOSA-N 471.604 3.214 0 40 JGAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 12888608 IJKQFHAVOYUEBK-UHFFFAOYSA-N 469.586 3.443 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nc(C3CC3)nc3c2c(=O)nc(O)n3C2CC2)cc1 12896397 FBBFHRXGQUYTTA-NSHDSACASA-N 465.535 3.426 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 12919340 JVOIMCATZSFCCX-UHFFFAOYSA-N 470.547 3.468 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)N2CCN([C@@H](C)c3ccccc3)CC2)s1)C1CC1 12921114 ZYDGYXLGGGHAJO-INIZCTEOSA-N 459.641 3.441 0 40 JGAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12930120 WDVAIHNYBZRCDR-UHFFFAOYSA-N 452.454 3.014 0 40 JGAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC(F)F 13040512 JNTRTRDEJRJRJR-UHFFFAOYSA-N 454.495 3.142 0 40 JGAB CCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccccc4F)cc3)nc2s1 13368152 SKAFLHPWNHGOHE-UHFFFAOYSA-N 454.483 3.449 0 40 JGAB CCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c(=O)[nH]c1=O 14092771 LJWKIICBSRJITH-UHFFFAOYSA-N 488.639 3.253 0 40 JGAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CNC(=O)CNC(=O)c1cccs1 14183080 XFQMFDSRBPVZLU-UHFFFAOYSA-N 490.379 3.275 0 40 JGAB O=C(NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 15009404 QXZFSOGDRMCNKV-UHFFFAOYSA-N 464.971 3.218 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N(C)c1ccccc1 15019817 PFGGEKGHBIBQFD-UHFFFAOYSA-N 459.597 3.019 0 40 JGAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)NCc1ccco1 15390686 MPLJWGSAMAPAEA-UHFFFAOYSA-N 460.490 3.078 0 40 JGAB O=[N+]([O-])c1ccc(N2CCC(CCc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1 15513321 GCCRYRQPRNLWKW-UHFFFAOYSA-N 459.568 3.465 0 40 JGAB COc1ccccc1C(=O)NC(=S)Nc1ccc(I)cc1C(=O)O 16228388 XZDCBJWPGLRXQP-UHFFFAOYSA-N 456.261 3.125 0 40 JGAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 16496864 KPBZDWUKELPJIB-UHFFFAOYSA-N 470.497 3.343 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)no1 16833057 HLRDIRMZEXOMER-GFCCVEGCSA-N 480.930 3.302 0 40 JGAB O=C(Nc1nc(-c2ccccc2Br)n[nH]1)c1ccc(S(=O)(=O)C(F)F)cc1 16964011 QFNXTQFWRFKXHR-UHFFFAOYSA-N 457.256 3.483 0 40 JGAB O=C(COC(=O)CCn1c(=O)oc2cc(Cl)ccc21)NCCc1nc2ccccc2s1 19162026 ZOMBDAMJGYUHTB-UHFFFAOYSA-N 459.911 3.150 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)CC1 22802886 OTDCNVHBERXADL-QHCPKHFHSA-N 460.619 3.015 0 40 JGAB Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22929128 OORVGYDEFHRALR-SANMLTNESA-N 486.551 3.496 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)OCc3cc(=O)oc4cc(Br)ccc34)C2=O)cc1 23873029 ANLCCABGJJONEN-HSZRJFAPSA-N 499.317 3.374 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cnc(SC)n2-c2ccccc2)N2CCOCC2)cc1 23935817 XHIOSBABAHJWFQ-OAQYLSRUSA-N 452.580 3.406 0 40 JGAB CCCCn1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2cc(S(N)(=O)=O)ccc21 25572049 PYJARQOKUPNVST-UHFFFAOYSA-N 496.559 3.220 0 40 JGAB CCOc1nc2sc3c(c2c(=O)n1CCN1CCN(C(=O)NC2CCCCC2)CC1)CCCC3 28558317 RFGGUKBJGXXZMJ-UHFFFAOYSA-N 487.670 3.395 0 40 JGAB COc1ccc(N[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn1 30009436 KFTZEWFWOBUTRC-CQSZACIVSA-N 452.964 3.357 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3ccc(C)cc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32639997 UDWMOZBBJZAEDD-LEWJYISDSA-N 471.604 3.220 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1 32777994 OSALYQZQRBIXHY-SFHVURJKSA-N 468.579 3.062 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1 33524080 DTTVVZOQEDETAS-ZZUVKVOASA-N 462.354 3.272 0 40 JGAB COc1ccc(C)cc1-n1nnnc1SCC(=O)c1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 33682187 BIQSGUUHGVBRSN-UHFFFAOYSA-N 498.521 3.030 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)Cc4ccccc4Cl)CC3)s2)no1 35597076 HZHSICSBNSIITO-UHFFFAOYSA-N 493.014 3.110 0 40 JGAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1 36359710 IQLYOTIZBNEQLG-PKTZIBPZSA-N 463.559 3.486 0 40 JGAB CCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OCC)c(OC)c3)no2)c1=O 38652591 PRVSPHJRUPHTPN-UHFFFAOYSA-N 450.495 3.469 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)cc1C(=O)N1CCC(C)CC1 44880372 UKCQOAWGIKUTJZ-UHFFFAOYSA-N 468.579 3.232 0 40 JGAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)NCCCc2ccccc2)c1=O 57493525 PRZUQWBSAZPCIZ-UHFFFAOYSA-N 451.523 3.410 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c(OC)c1 57494285 HGEAKVFZHDUETL-UHFFFAOYSA-N 469.494 3.317 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCC2CCN(Cc3ccc(OC)cc3)CC2)C1 60381950 RHDBWDYLTPLNHR-VWLOTQADSA-N 478.593 3.221 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 96903410 DZZWROSLKKNSMF-UHFFFAOYSA-N 493.833 3.317 0 40 JGAB COc1cc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(OC)cc1NC(=O)c1ccccc1 102936804 PRULCHLIOOKDMZ-NXHRZFHOSA-N 477.517 3.234 0 40 JGAB COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc2O1 222561188 PSDCZARLUYJZRT-XMMPIXPASA-N 494.569 3.208 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223437895 YPRVFRWMUUGHBT-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCC1=CCCCC1 223857857 OBKGOVRNEVOTJC-UHFFFAOYSA-N 460.527 3.409 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)c1ccc(OCc2ccccc2)cc1 223884490 IWPMZLSXFVEVRV-UHFFFAOYSA-N 468.575 3.365 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 224131873 ZBQQULUHEFKHMG-NYHFZMIOSA-N 476.595 3.406 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224332142 JNMJFFUKPVBMQO-LJQANCHMSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224567645 VWGOBSOLRDRLAF-HSZRJFAPSA-N 489.638 3.022 0 40 JGAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 224989585 GHBVLSVDISKCII-UHFFFAOYSA-N 452.945 3.273 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCCCC1 225039341 LQIUEICMDLWGJX-UHFFFAOYSA-N 475.592 3.426 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225267471 ILNQIFRURYFCAM-QHCPKHFHSA-N 491.629 3.488 0 40 JGAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225352986 HZKAHMJHJKDTDP-UHFFFAOYSA-N 466.928 3.421 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c1 225515557 LUGQGZRGFBHBQE-LJQANCHMSA-N 454.552 3.104 0 40 JGAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cccn2)C1)N1CCOCC1 257270861 MVYLETABWYCGEU-RUZDIDTESA-N 489.016 3.253 0 40 JGAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1c1ccnc(-c2ccc(C(N)=O)cc2)n1 257293153 QOJGNQZURSYGEV-NRFANRHFSA-N 457.534 3.115 0 40 JGAB O=C1CNC(=O)N1CCCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257344111 ZVUBXPQAJRYNFB-QGZVFWFLSA-N 463.460 3.481 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 260861083 BKEXKTKRDBHRGF-WOJBJXKFSA-N 473.639 3.347 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408594237 OAMOUNCRAPRFBD-UHFFFAOYSA-N 469.529 3.285 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCC1 408606947 PLSKKXZKSWGWOD-JXMROGBWSA-N 453.608 3.251 0 40 JGAB COC[C@H](C)NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 408619480 IAGBPRIZUDDIGT-AWEZNQCLSA-N 489.819 3.445 0 40 JGAB CN1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCCCCNC(=O)CN(Cc2ccccc2)C3)C1 643572874 KMECTCNIWHAEGA-DEOSSOPVSA-N 492.664 3.439 0 40 JGAB COCCN1CCCCN(C(=O)c2cnccn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584617 QIERBGGTKQXTMD-FQEVSTJZSA-N 454.571 3.295 0 40 JGAB CC1(C)O[C@@H]2[C@H](O1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]2[C@H](O)C(N)=O 2049251921 POEMTCLZQNBMEZ-FZPKUJNRSA-N 489.568 3.129 0 40 JGAB COc1ccc([C@@H](CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1 2088493 MUARERDHVRGEPX-GOSISDBHSA-N 476.455 3.241 0 40 JGAB O=C(COC(=O)CNC(=O)c1cccc(Br)c1)Nc1ncc(C(F)(F)F)cc1Cl 2633862 KWHKDYGNLXOQEF-UHFFFAOYSA-N 494.651 3.428 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1cccnc1 2710077 DFBDQKLPCVYRNK-QFIPXVFZSA-N 491.544 3.069 0 40 JGAB CSCC[C@@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)O 2994586 HYVGYNVPDADYCV-KECPUOCWSA-N 467.341 3.136 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6134761 GQABBTHLTNOTAD-IBGZPJMESA-N 480.594 3.084 0 40 JGAB O=C(NCCCn1ccnc1)/C(=C\c1cccnc1)NC(=O)c1cccc(Br)c1 8683401 YPOJPDVIGNKUGH-XDHOZWIPSA-N 454.328 3.018 0 40 JGAB Cc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)cc(=O)c2c1 8718393 KSWAXKKVZGKCTD-UHFFFAOYSA-N 466.559 3.127 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 8816116 REIUGOMREDNNOA-KRWDZBQOSA-N 459.543 3.382 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1 9192609 UWQVIQCATFXNFA-UHFFFAOYSA-N 466.003 3.064 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccccc2)o1 9316361 ZRUYXRYMVSRXPG-KIUWMYQTSA-N 462.915 3.011 0 40 JGAB COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1 9329291 QTVLVTRCURQTLV-NRFANRHFSA-N 487.556 3.425 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(C)ccn1 9337112 DYCBIIHSQWSAAX-OAHLLOKOSA-N 458.403 3.191 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)C[C@@H](C)O1 9349209 XHTAYUZODSYJOU-HUUCEWRRSA-N 456.486 3.433 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9464905 ICSYDMWQSSLQON-AATRIKPKSA-N 478.954 3.174 0 40 JGAB Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518059 GHYUEJUXZCCEBD-UHFFFAOYSA-N 481.431 3.493 0 40 JGAB Cc1cc(Br)ccc1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519400 JPZVHBYHUXHLPU-UHFFFAOYSA-N 484.350 3.392 0 40 JGAB CCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21 9530362 YIXJUYCYXFPPJS-UHFFFAOYSA-N 463.581 3.028 0 40 JGAB CCn1c(CSc2nnc(Cc3cccs3)n2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9596666 PMLBDVUFFAAEFP-UHFFFAOYSA-N 476.653 3.380 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 9609941 HTOZAECMZFEMSF-AREMUKBSSA-N 473.485 3.400 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1F)c(=O)n2Cc1ccccc1 9635289 GNFQTFSXZLNGEP-UHFFFAOYSA-N 481.503 3.371 0 40 JGAB Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc(CN3CCCCC3)[nH]c(=O)c12 9671129 IMVAJOKPYDYTMS-UHFFFAOYSA-N 451.596 3.241 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(Cl)cc1 9674670 FFBOPQAHSBOHAJ-CVEARBPZSA-N 462.691 3.034 0 40 JGAB O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9698674 MZRSCIVZDUSHRH-UHFFFAOYSA-N 470.572 3.241 0 40 JGAB Cn1c(=O)n(CCN2CCCCC2)c(=O)c2c1nc1n(-c3ccc(F)cc3)c(-c3ccccc3)cn21 9713362 YQPLWHFONMDFBC-UHFFFAOYSA-N 486.551 3.431 0 40 JGAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc(C(C)=O)c3)nc1=O)CCCC2 9747170 XYPIZNKDPCOXHY-UHFFFAOYSA-N 456.612 3.397 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747578 KGLCWRZRDAWNJO-OAQYLSRUSA-N 492.041 3.139 0 40 JGAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 9747869 DKTGYTRWHAMVKJ-SANMLTNESA-N 456.502 3.372 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccccc1C(=O)NC1CCCC1 9788072 NRNBFGYGJGWRRR-UHFFFAOYSA-N 480.489 3.151 0 40 JGAB O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(Br)cc1 9852894 LECMLEWKICTCSA-UHFFFAOYSA-N 452.305 3.403 0 40 JGAB O=C(c1ccccc1I)N1CCN(Cc2nc(-c3cccs3)no2)CC1 12756289 AADWTXLRRILBGJ-UHFFFAOYSA-N 480.331 3.361 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cc(Cl)cc(Cl)c1 12773642 TUUNIPLNSSNXRV-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COC(=O)c1sccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12797824 QKBCDEBGKRIIHF-GFCCVEGCSA-N 487.397 3.337 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C 12855701 NIMMFBLEWJQCMB-UHFFFAOYSA-N 461.584 3.078 0 40 JGAB O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 12937755 DITZUUGKTHCLOJ-BOPFTXTBSA-N 461.902 3.062 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501639 WYXPHFHPMCNJSD-UHFFFAOYSA-N 466.563 3.216 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13505087 YYBDHSSUTQEYSZ-XMMPIXPASA-N 478.528 3.382 0 40 JGAB COC(=O)c1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 13563584 NWQZSXJTPDQDFV-UHYQSWOWSA-N 462.539 3.196 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)c1 14228765 LUDYZJKJMGBAGE-HUUCEWRRSA-N 456.520 3.103 0 40 JGAB C[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1 17048865 LICOYSMSPXTTOK-ZFWWWQNUSA-N 489.644 3.109 0 40 JGAB O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)c1ccc(Br)cc1 17139399 UTLBSYBMRWJKBX-CQSZACIVSA-N 474.092 3.479 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1 18255378 DGZZYJKAICDJES-IBGZPJMESA-N 454.552 3.333 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1OC 19935530 CROKVLRSONTYIK-HNNXBMFYSA-N 482.986 3.398 0 40 JGAB CN1CCN(Cn2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc32)CC1 20649833 ZDHGEBKKNSOFCR-UHFFFAOYSA-N 452.002 3.462 0 40 JGAB C[C@@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 21628245 XNAWKTFEHAMZOT-CQSZACIVSA-N 467.555 3.199 0 40 JGAB Cc1cccc(C)c1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 22914658 XMCGFKWEPUEMIV-HSZRJFAPSA-N 487.600 3.110 0 40 JGAB COc1cc(CNCCn2ccnc2)ccc1OCC(=O)Nc1ccc(Br)cc1 25359729 PRGBBTJRXONRMV-UHFFFAOYSA-N 459.344 3.462 0 40 JGAB COc1ccc(CN2CCN(C(=O)CCc3c(C)nc(SC)nc3C)CC2)c(OC)c1OC 30535932 OYIAALQVBCNGEV-UHFFFAOYSA-N 474.627 3.118 0 40 JGAB COc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 32740487 FYKKXOPKKDHTRG-UHFFFAOYSA-N 451.504 3.267 0 40 JGAB CC(C)c1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)on1 35286676 BXHKQLCMKYNMSK-UHFFFAOYSA-N 494.923 3.415 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(I)cc2)Oc2ccc(Cl)cc21 38834864 GENKXDZYCVNOMF-HNNXBMFYSA-N 492.722 3.110 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@H](C(=O)NCC4CC4)C3)cc2)cc1 40146796 CFZNILMIBXJYSU-FQEVSTJZSA-N 485.606 3.265 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCCC2=O)cc1)S(C)(=O)=O 44948440 LYBRHOXZQAQLDE-CQSZACIVSA-N 465.959 3.269 0 40 JGAB O=C(CSc1ccc(N2CCC[C@@H](C(=O)NC3CC3)C2)nn1)Nc1cccc(Br)c1 49006551 LVQFNVDTWMPXOG-CQSZACIVSA-N 490.427 3.465 0 40 JGAB COc1ccc(-c2nc(CN3CCN(C(=O)NC4CCC5(CC4)OCCO5)CC3)cs2)cc1 58175464 GGPVQSNAAJVRCL-UHFFFAOYSA-N 472.611 3.332 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988637 NVZCBTRLBBFADI-IERDGZPVSA-N 459.568 3.079 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](c3cc(OC)c4c(c3OC)OCO4)c3sc(=O)n(C)c32)cc1 66089808 ZOYQVFYZPBMKPG-HNNXBMFYSA-N 470.503 3.402 0 40 JGAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)C1 67216183 WLVGSVKFIDNRFN-CQSZACIVSA-N 475.567 3.480 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)cc1 69584083 SDHFPKRAMAVZEJ-UHFFFAOYSA-N 478.496 3.388 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)cc1 101272667 MDOKGVAPPZOJFY-QZTJIDSGSA-N 452.858 3.282 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=C(C)c4ccccc4N23)cc1 103459816 DQESSOZUHYOCGP-GKHOJIDUSA-N 472.541 3.332 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 107588352 OERBBMWVFQXWGV-INIZCTEOSA-N 453.568 3.206 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C(=O)N1c1ccccc1F 108522899 SMSMEHDAVNEYLX-HNFJUSDZSA-N 492.510 3.366 0 40 JGAB COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1 141306466 VMOGAHXZOIJXKR-FQEVSTJZSA-N 473.529 3.382 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222377890 RNEWAFYMZIUKHI-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 222984751 IHJTZEWKYDKPDK-SFHVURJKSA-N 481.574 3.418 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224560840 DRPHLZUVPDUZOF-UHFFFAOYSA-N 494.057 3.343 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224679374 SRNDSCJUXLZFAY-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224679473 WDMHEASTQCUCAS-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 224731937 AXPSPKSHXOVANJ-UHFFFAOYSA-N 464.584 3.008 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224859971 CQNFKSVAYIFQAG-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 225201568 RBZCELPRTQHGNW-SFHVURJKSA-N 480.030 3.358 0 40 JGAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1NS(C)(=O)=O 225476206 GMOIDBWCOOEKAM-SFTDATJTSA-N 471.608 3.286 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 226088051 QUNPKEZAJNCWRU-UHFFFAOYSA-N 461.565 3.061 0 40 JGAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H](C(=O)O)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)[C@]12C 247692132 WXUSZELTMZPETG-PBUKZSOLSA-N 450.528 3.270 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260922158 GVMKLNRYJCPYAV-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408612919 ZNXBPRRYABEFMZ-UHFFFAOYSA-N 475.350 3.040 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 408630080 NGYZIYCWIYYAMO-OAHLLOKOSA-N 486.375 3.195 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)no1 408658906 JHKOQOJWKUDNRJ-ZKTOBRONSA-N 499.523 3.708 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 408713513 DZIHIGUTGBJFPB-UHFFFAOYSA-N 489.613 3.201 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC 409359072 MJAUAWDUPPGFBG-DZBQEORWSA-N 465.524 3.405 0 40 JGAB COc1cc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)ccn1 643574946 CWJSJKDZTVISFD-UHFFFAOYSA-N 467.566 3.010 0 40 JGAB COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(OC)c1OC 819265 SIGLXDGMHONPDQ-UHFFFAOYSA-N 471.573 3.412 0 40 JGAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OCC(N)=O)cc1)N(CCCOC(C)C)C3=O 2401564 OAAZOHWEVAUQST-QHCPKHFHSA-N 464.518 3.326 0 40 JGAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(I)c1)C2=O 2634527 ZWBLUSZQDPCMHS-HXPMCKFVSA-N 469.323 3.367 0 40 JGAB O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3406551 AMDLNLUFCCASQU-UHFFFAOYSA-N 459.618 3.435 0 40 JGAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccncc2)N3)cc1 8846783 RFTCCEKJTDMAJK-UHFFFAOYSA-N 485.344 3.122 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2 8882380 GMYFNOMQOUBYFT-WBVHZDCISA-N 467.547 3.101 0 40 JGAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)NC[C@H]1CCCO1 8895598 NTMPXIUDBKWLLX-MAUKXSAKSA-N 452.536 3.439 0 40 JGAB CCc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C(C)C)cc1 8952634 XDUSXHYCZFYPIH-DQEYMECFSA-N 478.637 3.137 0 40 JGAB biogenic Cc1ccc(C)c(-n2c(SCC(=O)NC(N)=O)nc3sc4c(c3c2=O)CC[C@H](C)C4)c1 9126320 ZJMFMKZIFRYMAO-LBPRGKRZSA-N 456.593 3.476 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)CC1 9169223 ABAISPBFAHMYIA-UHFFFAOYSA-N 481.574 3.288 0 40 JGAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NCC(=O)Nc1ccc(F)c(F)c1F 9252985 HPZQEUXOCFUWRQ-UHFFFAOYSA-N 457.408 3.381 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc12 9254198 LIRDFVGIXFBKQQ-UHFFFAOYSA-N 464.588 3.348 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4scc(-c5ccccc5)c4c(=O)n3N)nc2c1 9486935 OFXZFPICFAMRLC-UHFFFAOYSA-N 491.554 3.154 0 40 JGAB Cc1cc(C)n2c(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)nnc2n1 9580315 UMRLRZYUVLCOOH-UHFFFAOYSA-N 488.639 3.345 0 40 JGAB COc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1S(=O)(=O)N1CCOCC1 9582668 VZFXEAKBFORBPR-UHFFFAOYSA-N 477.539 3.231 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)cc21 9601944 JAIFEKAMRIKNJH-UHFFFAOYSA-N 457.889 3.475 0 40 JGAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2ccccc21 9612590 JAWBGHXFOLSPDI-LJQANCHMSA-N 484.496 3.111 0 40 JGAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CCC(C)CC2)cc(OC)c1 9707442 MEYSJODHDVYHBB-UHFFFAOYSA-N 471.579 3.286 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(C[C@H]2CCCO2)CC1 9715635 QKJRKZWUQJHDSG-QGZVFWFLSA-N 470.016 3.139 0 40 JGAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9743815 SSXPLGUDQNKZLR-HSZRJFAPSA-N 461.587 3.442 0 40 JGAB CCNc1nc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc12 9789353 ANTMVECNSJFUOR-QGZVFWFLSA-N 456.593 3.374 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9815984 IGELAGALOJWADZ-FQEVSTJZSA-N 490.589 3.224 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2cccnc21 9830923 WVGAPIVYDYVISQ-UHFFFAOYSA-N 464.909 3.216 0 40 JGAB CCCC(=O)Nc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OCC)cc3)ccc2=O)cc1 9844858 DZCNIPXKWZXUKL-UHFFFAOYSA-N 484.578 3.026 0 40 JGAB CCCCn1c(CN2CCC[C@@H]2c2cccn2C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 9914929 ZCQBDKKTULWVDJ-OAQYLSRUSA-N 460.582 3.410 0 40 JGAB CC[C@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2)[C@H]1CCS(=O)(=O)C1 9948932 DAIZQDPSJMNIQJ-IRXDYDNUSA-N 458.580 3.085 0 40 JGAB CCCOc1ccc(C(=O)CCC(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)cc1 9963946 WHFKYOHLZQAFBF-UHFFFAOYSA-N 454.523 3.353 0 40 JGAB O=C(CCc1ncc(-c2ccccc2Cl)o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 11402469 GKAYDSSMQFWHCN-UHFFFAOYSA-N 489.981 3.265 0 40 JGAB CCOC(=O)c1ccc2c(c1)SC1=N[C@](C(=O)OC)(C(F)(F)F)N=C(N3CCCCC3)N12 12411146 DXBLWKBNLFOFFX-LJQANCHMSA-N 470.473 3.419 0 40 JGAB COc1ccccc1CN(C)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C 12638485 FWHVTQPRIOZKQV-UHFFFAOYSA-N 467.595 3.172 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1 12736699 QKBIJBLOVMXYMQ-QGZVFWFLSA-N 499.589 3.142 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1C 12750118 AOBMNHZHSXLWGV-UHFFFAOYSA-N 456.033 3.031 0 40 JGAB COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)CC1=O 12912402 IINGGKUHHYQTKO-CHWSQXEVSA-N 460.870 3.001 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 12927272 RIQFHJPYPIDKFX-UHFFFAOYSA-N 479.407 3.134 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCCC2)cc1 13002288 SKOIJPCGGYAAFM-RUZDIDTESA-N 485.650 3.366 0 40 JGAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1 13074793 MSMKMWARBNXXRH-SFHVURJKSA-N 450.370 3.277 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504949 HMYXDQDMQBAOMF-QHCPKHFHSA-N 476.512 3.010 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)C(C)C)cc1 14113533 UDQKIXOASCFAFL-XMMPIXPASA-N 468.623 3.476 0 40 JGAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 14481494 DYCBZOPNXVDXSH-UHFFFAOYSA-N 451.556 3.390 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959954 NYDQPXZBULOORC-UAKAABGRSA-N 469.994 3.056 0 40 JGAB biogenic CCn1cc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838998 REGMDEUWRYCNHS-UHFFFAOYSA-N 491.498 3.035 0 40 JGAB COc1ccc2cc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)c(Cl)nc2c1 17523617 CQGIWAGKPGJFGI-UHFFFAOYSA-N 464.975 3.398 0 40 JGAB COc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18247053 DTHDFECHWCMDOZ-LEABRGHYSA-N 481.504 3.313 0 40 JGAB Cc1cc2cc(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C 19824256 QVAQZXYRGDBRFU-UHFFFAOYSA-N 468.623 3.337 0 40 JGAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 20047316 COAHYQPTWKPFFZ-INIZCTEOSA-N 456.524 3.309 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 23957280 JNLNGMDGLCBRDX-UHFFFAOYSA-N 483.565 3.389 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1OC 24608395 ARYRZIXXBLIZBW-UHFFFAOYSA-N 481.014 3.258 0 40 JGAB biogenic CCCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2nc3ccc(F)cc3s2)n1 27794771 WWKKVTINQFYWAB-UHFFFAOYSA-N 459.322 3.424 0 40 JGAB COc1ccc(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 30869044 FBZBNHDQDDQXOI-KRWDZBQOSA-N 464.609 3.026 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 31352444 UGVCOCRMDJZOBH-UHFFFAOYSA-N 499.633 3.205 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)N[C@H](C)CCCC(C)C 32123772 FUCNNUVBXAFGMO-GGUMNFRJSA-N 488.629 3.276 0 40 JGAB biogenic CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1nc2ccccc2n1C(F)F 32885681 HJNZJAXZMCKIPV-HSZRJFAPSA-N 454.433 3.474 0 40 JGAB COc1ccc(CNC(=O)c2snc(C(=O)NCc3ccccc3Cl)c2N)cc1OC 33171886 NJIISOLHIFIIFY-UHFFFAOYSA-N 460.943 3.256 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CC[C@@H](C)C2 37215201 KKPDFCXGPDXGIU-XKYPWLMQSA-N 494.635 3.374 0 40 JGAB CCN(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1cc(F)ccc1OC 39986386 ILRQFKTVWZXVED-UHFFFAOYSA-N 460.911 3.154 0 40 JGAB CC(C)NC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 40081754 PNZBOWOZOIOGAX-UHFFFAOYSA-N 450.586 3.317 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@H](C(=O)NCC2CC2)C1 40146792 DADSEVWKGXTGSR-SFHVURJKSA-N 473.570 3.313 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1C 44899903 PQBOIECNIFDRDY-UHFFFAOYSA-N 462.543 3.491 0 40 JGAB C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 58159212 FNVYQRMBMBSBLZ-PBHICJAKSA-N 475.558 3.389 0 40 JGAB Cc1nc(CSCCC(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1 58315549 CPVZXQIPCKZJGY-UHFFFAOYSA-N 453.033 3.193 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)O2 64988402 SVQOHACUHMIFBB-QFIPXVFZSA-N 471.579 3.177 0 40 JGAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)ccc2c1 89914299 XTAWOXHQQIUESC-AREMUKBSSA-N 475.501 3.003 0 40 JGAB C[C@@H](Sc1nnnn1C1CC1)C(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 95959473 JIZKQUDFVYGJEI-CYBMUJFWSA-N 459.553 3.323 0 40 JGAB CCOc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)cc1 97161556 MOXVDFULEYWKGY-JOCHJYFZSA-N 495.967 3.200 0 40 JGAB Cc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97943538 PJCCBCVHYLVHNT-NRFANRHFSA-N 465.941 3.110 0 40 JGAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(CCc3ccc(OC)c(OC)c3)[C@@]1(C)Oc1c(OC)cccc12 100890020 CZWAGQQDVQLCFY-WATLYSKOSA-N 486.590 3.474 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2C)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100945878 QSOQWRZUCZCCMM-AEFFLSMTSA-N 456.296 3.055 0 40 JGAB Cc1cc(I)ccc1NC(=O)C[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1 148112731 DOMCPGRRYOAVQR-QGZVFWFLSA-N 494.285 3.450 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222574686 DFLAKBUCMVCUOQ-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223141871 YPAMTQVQQPQUOG-OAQYLSRUSA-N 480.030 3.440 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223574243 YQYCZFVSSLNLOG-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223708296 KRDPUMIVUCYELA-YADHBBJMSA-N 464.547 3.195 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224106705 JKWXAFDUDAYQDZ-OAQYLSRUSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224613155 AFLMWAFPRYDCSA-QHCPKHFHSA-N 473.639 3.001 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224643710 BBXFWEDHGAXQBO-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224750021 GUWGIKJTPZJJDK-QFIPXVFZSA-N 477.602 3.171 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225050864 AMFMKQBVLWTNNM-SFHVURJKSA-N 480.030 3.092 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225083510 GGXFMEMHXIAILU-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225169508 YAPCRVBLHGDVMU-UHFFFAOYSA-N 488.635 3.141 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225390731 ZZZHRUYQNFPHMK-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CSc1nnc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225454367 GIMSXNRYCJCKET-UHFFFAOYSA-N 454.521 3.464 0 40 JGAB COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 225802761 MCBLVXUYMOSBQX-UHFFFAOYSA-N 480.995 3.338 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 247360644 DUZRFJYILCLPSU-NVYVXJCQSA-N 458.514 3.176 0 40 JGAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccncc2)c1 257265035 LXAIKJSXELPICR-RUZDIDTESA-N 457.578 3.075 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1NC(=O)c1ccc(Cl)cc1Cl 408561846 VYJZHCLPFBMZIT-UHFFFAOYSA-N 486.377 3.140 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 408616616 AKSDVHCDFYDNGI-UHFFFAOYSA-N 492.041 3.488 0 40 JGAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 408625030 VEMKNNMEVFLSSG-CQSZACIVSA-N 489.819 3.445 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)cc3)C(=O)[C@H]2C1 408689035 XTCKVSVJXTURDA-PKTZIBPZSA-N 473.529 3.257 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 408865073 ALZIGNVDBMLBBB-LJJBLSSYSA-N 477.586 3.445 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O)Nc1ccc2c(c1)OCO2 409381275 FDMNMCUHAKQXRZ-WSVATBPTSA-N 450.428 3.197 0 40 JGAB COc1ccc(C(=O)NCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 617050767 OREXVMDBAIOOPY-UHFFFAOYSA-N 487.965 3.309 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(C)n(CC)n3)CCO2)C1=O 643556335 JLOBGWJTWFIKLW-AREMUKBSSA-N 468.598 3.077 0 40 JGAB CC(C)CC(=O)N1CCCN(C(=O)c2cc(C(C)(C)C)nc(O)n2)CCNCc2ccccc21 643557261 LLGCZYPLFPEQDZ-UHFFFAOYSA-N 467.614 3.495 0 40 JGAB CNC(=O)C12CCCCN(C(=O)c3ccccc3F)CCOc3ccccc3C(=O)N(CC1)CC2 643574325 PNZISZHXNSVXTH-UHFFFAOYSA-N 481.568 3.499 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)sc2c1CCCC2 628021 YWRMDKJUNBHUQF-UHFFFAOYSA-N 454.545 3.347 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 931249 ZUJPKFXTARSSKB-UHFFFAOYSA-N 452.573 3.334 0 40 JGAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)N(NC(=O)c2cccc(F)c2)C1=S 1077705 UNMJJOBKEUNBBH-MRXNPFEDSA-N 493.358 3.079 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br 1099344 VFJVQFOJVNCHBA-UHFFFAOYSA-N 489.413 3.433 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 1466879 NGTOBNXSTBPFDP-YMFQVDJJSA-N 450.585 3.439 0 40 JGAB O=C(CCc1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1 1698989 IPQFFPVCRBUZRW-UHFFFAOYSA-N 480.572 3.210 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)O 2178464 SOBQDWLROZXWSA-HIPMGEKLSA-N 474.466 3.361 0 40 JGAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2cccc3ccccc23)c(=O)n1C 2203216 PAJAGJYFZXKSCM-UHFFFAOYSA-N 453.502 3.259 0 40 JGAB CCn1cc(C(=O)NC2CCCC2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 2274761 JRJKZBNDYAPJNT-UHFFFAOYSA-N 480.540 3.388 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1 3261306 BBTXTMBASGEDEC-UHFFFAOYSA-N 480.542 3.238 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(OC)c1 3343209 WUXMFPKDMFCKOP-UHFFFAOYSA-N 469.515 3.222 0 40 JGAB CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C(C)(C)N1 4177803 RTADFMKNGYXERY-UHFFFAOYSA-N 490.651 3.043 0 40 JGAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccccc1 4374873 YIHJRQHPXXUKIX-UHFFFAOYSA-N 457.508 3.442 0 40 JGAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)n2nc(CCCO)nc2N1 6144542 YZOKEZWRKQVRSW-LJQANCHMSA-N 469.343 3.288 0 40 JGAB CCCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 6481560 MLYWWAKHYCTFJK-MRXNPFEDSA-N 463.579 3.331 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 8436861 TYBQUFGOQQLJRF-UHFFFAOYSA-N 459.568 3.214 0 40 JGAB COCCNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 8613150 NLSVMQKAKHKBNM-UHFFFAOYSA-N 466.606 3.484 0 40 JGAB Cc1ccc(N/C(NCCCn2ccnc2)=C2/C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1 8775461 HCAMQFQRBVDNPH-FCQUAONHSA-N 472.549 3.395 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 8783024 OEHLFDKHDLXFGK-GOSISDBHSA-N 479.624 3.045 0 40 JGAB COC[C@H](C)n1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc2c1=O 8856002 QCNCMZXZBFLUNA-INIZCTEOSA-N 483.590 3.298 0 40 JGAB COCCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1-c1ccc(Cl)cc1 8988250 DTOFXMCJFKEEOS-QGZVFWFLSA-N 474.970 3.293 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 9172501 YBYJVGFMFFYOIL-AZUAARDMSA-N 471.604 3.195 0 40 JGAB Cc1nc2sc(C(=O)OCC(=O)Nc3cccc(I)c3)c(C)c2c(=O)[nH]1 9245812 HOUUMGJKUCHCOG-UHFFFAOYSA-N 483.287 3.002 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)COc1cccc2c1OC(C)(C)C2 9337266 KJERRZBNBUGZHM-UHFFFAOYSA-N 467.522 3.081 0 40 JGAB CS(=O)(=O)NC1CCN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1 9516584 IUWBKGIDAKLFFR-UHFFFAOYSA-N 472.998 3.406 0 40 JGAB O=C(COc1ccccc1Cc1ccccc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9588069 WVLBZIFIQDEHEY-UHFFFAOYSA-N 484.549 3.455 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 9609480 IAYHTYLZGCUYHQ-UHFFFAOYSA-N 499.589 3.381 0 40 JGAB COc1ccccc1CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9712566 LASVIDPPSAQMDD-UHFFFAOYSA-N 454.504 3.197 0 40 JGAB Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4cccc(Br)c4)cn(C)c3c2=O)cc1 9820746 WTXOBQXVIOYLFX-UHFFFAOYSA-N 453.296 3.341 0 40 JGAB CCc1n[nH]c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 9911230 IZMZIBGDBYBPCY-GFCCVEGCSA-N 458.009 3.314 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 10166326 AYBHKEOKWPVYLD-UHFFFAOYSA-N 492.573 3.321 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccc(N3CCCC3=O)cc2)C1=O 10215942 QTMCPZGUQRJEMC-MHZLTWQESA-N 470.529 3.050 0 40 JGAB Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c2cnn(C(C)C)c2n1 10810008 ORWFASDNRVNKMH-UHFFFAOYSA-N 464.570 3.246 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1nnn2Cc1ccccc1F 11758538 CNANSDNGOHVUEC-UHFFFAOYSA-N 466.498 3.316 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1 11903899 UPMYZUARFFGUNX-NRFANRHFSA-N 482.583 3.456 0 40 JGAB COc1cccc(NC(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3OC)n(C)c2=O)c1 12236909 ISRDOPJWCUEBPJ-UHFFFAOYSA-N 488.953 3.434 0 40 JGAB COc1cccc2[nH]c(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12 12323212 BJDCFBWWBHWKNV-UHFFFAOYSA-N 478.368 3.086 0 40 JGAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1)NC1CCCC1 12480692 MVFRVKPCCRPUFT-UHFFFAOYSA-N 474.899 3.364 0 40 JGAB CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 12497085 QYBQUGOQBRFCTC-GIRPNKPCSA-N 456.498 3.301 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N(Cc2cccs2)c2ccc(OC)cc2)c2ccccc2O1 12533894 IMPMVWKJBHUUQT-QFIPXVFZSA-N 451.548 3.304 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccccc2)c1 12588760 VMRLUWFBHSCJSD-UHFFFAOYSA-N 481.003 3.077 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c(Br)c1 12781201 IHUYGQFAWNBCJD-HNNXBMFYSA-N 453.358 3.467 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 12795419 YMSZXNGCOJFSKU-INIZCTEOSA-N 455.319 3.031 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)[C@H]1CCCN1C(=O)c1cccs1 12886460 ZZMRJEFIRSRUPQ-OAHLLOKOSA-N 455.458 3.348 0 40 JGAB CC(C)[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)O 12895664 XLGDGDGULHCWCI-NRFANRHFSA-N 457.523 3.380 0 40 JGAB biogenic COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccccc1)c1ccccc1C 13028368 IVKMUUWURRVAAK-AREMUKBSSA-N 471.561 3.272 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC[C@@H](C)c3ccccc3)C2=O)cc1 13149651 GLVLJWHDRKFHFD-LJQANCHMSA-N 487.556 3.419 0 40 JGAB O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)Nc1ccc(F)cc1 13592959 WTIKYXUOZCJGRM-UHFFFAOYSA-N 466.494 3.031 0 40 JGAB CCc1ccc2nc(N(C[C@H]3CCCO3)C(=O)[C@@H]3CCCCN3S(C)(=O)=O)sc2c1 13793662 HVIULFMZAQFGBM-AEFFLSMTSA-N 451.614 3.185 0 40 JGAB CCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1 13949692 FAFITOSVKBTTOS-UHFFFAOYSA-N 464.653 3.486 0 40 JGAB Cc1ccccc1OCc1n[nH]c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 14254595 WLGJBWJPQQGEDR-UHFFFAOYSA-N 460.581 3.005 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(N)nc(Nc2ccc(F)cc2)n1 14926626 UMIURYQPQBSQOP-GOSISDBHSA-N 482.516 3.016 0 40 JGAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1csc(-c2cccc(F)c2)n1 15356134 DDAGVHRDFWJUNO-UHFFFAOYSA-N 452.511 3.403 0 40 JGAB COc1ccc(-c2nc(CC(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cs2)cc1OC 15719044 MHEMRKOKFXYHLX-UHFFFAOYSA-N 487.603 3.209 0 40 JGAB O=C(N=c1[nH]c2ccccc2[nH]1)NC[C@H]1CCC[C@H](CNC(=O)N=c2[nH]c3ccccc3[nH]2)C1 16525096 IAEAEWGHRXXLML-HOTGVXAUSA-N 460.542 3.033 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)Cc1ccc2c(c1)OCO2 18155689 GIBPZXBRBKSGIO-UHFFFAOYSA-N 458.470 3.492 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 18422039 FRLHUQYEDGEABN-QHCPKHFHSA-N 470.481 3.278 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1OC 20005791 ZEBXJFJVTATZFR-XMSQKQJNSA-N 498.601 3.479 0 40 JGAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1 20171176 JACYVLVQJKEIQR-UHFFFAOYSA-N 464.566 3.500 0 40 JGAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 20731637 MCLZHVWOJDKSRJ-IBGZPJMESA-N 478.368 3.063 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCN(C)CC3)s2)cc1 20869230 PFSYRCNINWIGPV-UHFFFAOYSA-N 491.660 3.177 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 22358515 GIRDEJAMMKEPSB-SFHVURJKSA-N 494.617 3.441 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(-n3ccnc3)cc2)CC1 22524492 GXGYHYPFNWUMIW-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 22926682 HNTVMFCFAPOQMH-CQSZACIVSA-N 460.365 3.375 0 40 JGAB COc1ccc([C@@H](CNC(=O)COc2ccc(F)cc2Br)N2CCOCC2)cc1 23994599 SQRVQMVCBPQQBP-LJQANCHMSA-N 467.335 3.165 0 40 JGAB O=C(Nc1ccc(-n2cccn2)nc1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24900057 LUVJDAWXOOYQBS-UHFFFAOYSA-N 453.549 3.102 0 40 JGAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 25057858 KWVVOSHNLGDAJN-KRWDZBQOSA-N 462.572 3.213 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C[C@@H](O)COC(c1ccccc1)c1ccccc1 27362256 VCZRHDMRINSJMJ-WMZHIEFXSA-N 454.592 3.494 0 40 JGAB CC(=O)c1ccc(C)cc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 32850619 AIIIEVBSMJWIDE-UHFFFAOYSA-N 490.578 3.023 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O 32869025 QNXJYNZTNBJKBY-FQEVSTJZSA-N 475.636 3.251 0 40 JGAB Cc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)cc1F 32996199 XPCDRYBFGLTEPB-UHFFFAOYSA-N 454.487 3.213 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(-c2nnnn2CC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 37201870 KIORROBNSWCHBM-FGYAAKKASA-N 496.612 3.076 0 40 JGAB CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 43068595 IXVMHGVQKLDRKH-XSCPQYSISA-N 480.686 3.390 0 40 JGAB in-man CCc1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O 44837027 XAKGBIVZCPNPCY-UHFFFAOYSA-N 456.428 3.256 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57415016 NRCHGWMCXRABEB-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB Cc1ccc(CN2CCSCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 58159442 DHQNDMIEGQOSBG-UHFFFAOYSA-N 468.044 3.456 0 40 JGAB COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)c1 58172404 FYFFSMNBAYKLQG-UHFFFAOYSA-N 458.562 3.386 0 40 JGAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccc(Br)cc2F)c1=O 67235277 IKBZRERAFMJNGD-UHFFFAOYSA-N 485.313 3.246 0 40 JGAB COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)c(C)cc1C 95946129 ZRRSRYKDUIUGIR-UHFFFAOYSA-N 496.651 3.023 0 40 JGAB COc1ccc(C(=O)N[C@H](N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 100749162 DVDDMVOTBCDRPJ-ZQGRQUNCSA-N 470.784 3.402 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(F)c(Cl)c4)[C@@H]3C2=O)cc1Cl 101083688 TUJLLDRGCFLDSP-IRXDYDNUSA-N 450.257 3.373 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223983439 VPRRGGFCSUOLLG-IBGZPJMESA-N 497.617 3.168 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224079500 ZHWUERPKMKPMPQ-JOCHJYFZSA-N 487.666 3.446 0 40 JGAB CCCc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 224216242 FTHBZWFPXZYQNS-HXUWFJFHSA-N 460.596 3.244 0 40 JGAB COC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 224926171 YPFVLSHCKMLZLE-UHFFFAOYSA-N 460.552 3.228 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc(C(=O)OC)c1 225714339 JKZXKVHGFREQEO-UHFFFAOYSA-N 464.521 3.018 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)CN(C)S(=O)(=O)c4ccc(C)cc4)cc32)cc1 226001833 JDQGNPGEKANGSE-UHFFFAOYSA-N 493.585 3.466 0 40 JGAB Cc1nc(-c2cccnc2)sc1C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 226094501 IYZFVELYWXTVBB-UHFFFAOYSA-N 456.593 3.271 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cccc(OC)c1)S(C)(=O)=O 260836862 AQPVHCOQSOURJC-FOIQADDNSA-N 450.557 3.134 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1 260841326 NODZKPPEHSYIQC-CYBMUJFWSA-N 462.553 3.016 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260992318 QDUJTPKSAWWYKW-XXBNENTESA-N 489.638 3.183 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)CC1 408675029 FZZGBYKBKNMULN-UHFFFAOYSA-N 487.622 3.277 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 408675629 JXIFNCJGRKHNCX-UHFFFAOYSA-N 454.504 3.213 0 40 JGAB CCOC(=O)C(Sc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)C(=O)OCC 408750554 OSJDPJKJGZEXKM-MWDDYTRKSA-N 486.571 3.195 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409047427 UIFJEIJNRFGGRD-WLJFKGHSSA-N 482.558 3.187 0 40 JGAB COC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2cccc(C)c2)C1=O 409241831 OXJSSKKOIIGKDB-LICLKQGHSA-N 459.296 3.402 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cccn1 585280275 LOBBCMQLTRSESU-SANMLTNESA-N 485.556 3.142 0 40 JGAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC(C)(C)C)CC2=O 958317883 WIFOTSALSPJWLS-VXKWHMMOSA-N 471.642 3.101 0 40 JGAB C[C@H]1Oc2ccccc2[C@H]1NC(=O)Nc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 1670279101 PJXUJXRISZPHLE-BEFAXECRSA-N 454.531 3.177 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 894276 IBXINOBQCCUEQB-SFHVURJKSA-N 467.547 3.483 0 40 JGAB CC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373731 PUOZDFHJHNCRJD-UHFFFAOYSA-N 466.567 3.305 0 40 JGAB CCSc1nnc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(F)cc4)c3n2)s1 2717992 DITBMZJARXHXGQ-UHFFFAOYSA-N 463.545 3.355 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 3597958 BDUJVRMQXZKQLJ-UXBLZVDNSA-N 458.536 3.293 0 40 JGAB Cc1cc(NC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)no1 3671724 STKLYFVMIIAVNA-YQORSWRPSA-N 492.329 3.320 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 8449466 WSZBCXROWLNWAN-SOXQQHAUSA-N 462.340 3.231 0 40 JGAB O=C(O)CC[C@H](NC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1)C(=O)O 8652982 MKUBWWUWCKDOCT-HNNXBMFYSA-N 462.384 3.440 0 40 JGAB O=C1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)CCN1 8748599 YCDAJDRXNKRKEW-UHFFFAOYSA-N 483.977 3.308 0 40 JGAB CCOC(=O)c1sc2ncn(CC(=O)Nc3ccccc3Br)c(=O)c2c1C 9041187 OQGSGEOLMORIHH-UHFFFAOYSA-N 450.314 3.344 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4ccccc4F)CC3=O)cc2)CC1 9095648 ZUSRXAVXABFATP-KRWDZBQOSA-N 459.543 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 9119660 DRYSFPPUSVDCKJ-NRFANRHFSA-N 469.607 3.199 0 40 JGAB C[C@H]1c2cc3c(cc2CCN1C(=O)c1ccc(=O)n(CCOc2ccccc2)n1)OCCCO3 9186439 FFXMIOGOKURBEJ-SFHVURJKSA-N 461.518 3.243 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2ccc(O)cc2)CC1 9209203 QYXWBZDXWUJUEL-UHFFFAOYSA-N 464.522 3.319 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCC(=O)Nc1ccccc1 9328049 AMHUYYYOBPCAHH-UHFFFAOYSA-N 453.524 3.078 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(-n2cncn2)cc1 9366345 JEZKQCVQFWQWTB-GOSISDBHSA-N 453.568 3.323 0 40 JGAB Cc1ccccc1-n1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1N1CCOCC1 9477781 NJDFVQTUONGUKC-UHFFFAOYSA-N 493.572 3.355 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCC[C@H]2CCCC[C@H]21 9534537 PHLZIIRBNTZCNB-NHCUHLMSSA-N 455.628 3.436 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)sc2c1 9618734 JLGIRVDWMNSCMP-UHFFFAOYSA-N 456.553 3.407 0 40 JGAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1cccs1 9635600 MDSRPEAQEPAXQR-UHFFFAOYSA-N 484.529 3.307 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1CCN(S(=O)(=O)c2cccs2)CC1 9644145 MTMXOXXXTPSDIE-UHFFFAOYSA-N 492.648 3.234 0 40 JGAB C[C@H]1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c2ccccc2S1 9683463 PJFKUTRXSTZXLV-IZHWHUGBSA-N 467.547 3.142 0 40 JGAB Cc1nn(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c(C)c1S(=O)(=O)N1CCOCC1 9762616 WFLQURNFVASBRE-SFHVURJKSA-N 482.606 3.065 0 40 JGAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21 9809456 YFDIGEAPSXXIRL-VZCXRCSSSA-N 497.392 3.173 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3c4ccccc4C[C@@H]3C)C2=O)cc1 9835220 FHWBEDGRAKNOMC-SFHVURJKSA-N 485.540 3.477 0 40 JGAB O=C(NCCCn1cnc2ccccc21)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9847292 XQXDNSOZYLMSNP-QGOAFFKASA-N 452.580 3.255 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1OC 10041567 JEUQASCQOKZBPC-PKNBQFBNSA-N 485.541 3.032 0 40 JGAB COc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 10540729 BCIQJRBJIULTCS-UHFFFAOYSA-N 473.639 3.437 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCc3cccs3)CC2)cc1OCC 10707858 RJBYGYAPXWQMDS-UHFFFAOYSA-N 466.625 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc4ccccc4c3)CC2)cc1 10993875 DNQNMDMSCKLGGA-UHFFFAOYSA-N 468.575 3.444 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1 11407196 SAVPGFQQUHTDOQ-INIZCTEOSA-N 476.526 3.387 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1 11407213 SAVPGFQQUHTDOQ-MRXNPFEDSA-N 476.526 3.387 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)CCNS(=O)(=O)c3ccccc3Cl)CC2)c(OC)c1 11918979 WDVBIRQSAUKAQF-UHFFFAOYSA-N 494.997 3.350 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nn(-c2cccc(Cl)c2)ccc1=O 12111648 AJZFVZYKJRCJJK-UHFFFAOYSA-N 472.954 3.313 0 40 JGAB CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CC1 12362969 YFJYSDHFXOLOFE-DEOSSOPVSA-N 460.534 3.450 0 40 JGAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1 12447778 BPHTYDFZMMKRCO-VWLOTQADSA-N 465.575 3.071 0 40 JGAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 12638690 DAAJDGZQKAFTQK-UHFFFAOYSA-N 480.521 3.366 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2Cl)N(C)C)C(C)C)cc1 12802258 ZHVCNBMRYRRFQW-NHCUHLMSSA-N 452.020 3.370 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1 12848394 VGHNCINBTLPDNW-OAQYLSRUSA-N 460.552 3.225 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)NC1CCCC1 13041816 LHXNHQREOLUJEZ-UHFFFAOYSA-N 459.568 3.005 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2C[C@H]2CCCO2)cc1 13117101 ZKNRJRCOFUXKOW-LJQANCHMSA-N 482.562 3.270 0 40 JGAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)c(=O)[nH]c12 13496076 JQLBRHUJMSLHLA-HSZRJFAPSA-N 458.522 3.175 0 40 JGAB CC[C@@]1(c2ccc(NC(=O)C(=O)NCCc3c[nH]c4ccc(Cl)cc34)cc2)CCC(=O)NC1=O 13692519 VJVKUVADHVDGBP-VWLOTQADSA-N 480.952 3.203 0 40 JGAB COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)c1ccccc1NC(=O)c1cccnc1 14820638 DXZREYMSIRCHNS-UHFFFAOYSA-N 465.462 3.399 0 40 JGAB biogenic Cc1cc(C)cc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 15019737 BGDXOWMZUCEOEH-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2Cl)c1 15642757 CKMWTSPCVLZMMG-UHFFFAOYSA-N 451.976 3.459 0 40 JGAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC[C@H]2C)c(Cl)cc1Cl 16045021 REMWPJBOGBNWHC-CYBMUJFWSA-N 465.399 3.486 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 20765645 UZNDFYMJFCNXED-OAQYLSRUSA-N 478.998 3.031 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 22233722 ZOKKDUXHDLYMOH-UHFFFAOYSA-N 486.521 3.216 0 40 JGAB COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1 25422770 WBLDBULQBCBQEM-UHFFFAOYSA-N 479.602 3.132 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)NC(C)C 26112360 QRXUMPCHPMYVAL-UHFFFAOYSA-N 459.568 3.260 0 40 JGAB COc1ccc([C@H](CC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)NC(C)=O)cc1 29831647 PJJLDOBCAOBWKG-QFIPXVFZSA-N 497.983 3.310 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N1CC(=O)Nc2ccccc21 32774365 BZKODRYHOQXCPZ-KRWDZBQOSA-N 493.541 3.042 0 40 JGAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4cccc(F)c4)c3N)c(C)o2)cc(OC)c1OC 33169936 KMCYYQLEFRAREQ-UHFFFAOYSA-N 482.472 3.289 0 40 JGAB COc1cc(CNC(=O)CN2CCN(C(=O)c3cccs3)CC2)ccc1OCc1ccccc1 36450964 IYUUKDCGZZAPHP-UHFFFAOYSA-N 479.602 3.410 0 40 JGAB O=C(CCn1c(=O)c2ccccc2n2c(=O)n(Cc3ccccc3Cl)nc12)NC1CCCCC1 48988710 RRICOJKBELTHGV-UHFFFAOYSA-N 479.968 3.352 0 40 JGAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)NCc1ccc(F)cc1 57504721 OCGCEQFREHNVSU-UHFFFAOYSA-N 467.478 3.314 0 40 JGAB C[C@H](CCc1ccc(Br)cc1)NC(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1 58202304 JDECCCFEUPEGJV-ZIAGYGMSSA-N 454.390 3.478 0 40 JGAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccccc2F)c(=O)c1CCO 67301457 AEZFIFIMZPEMOJ-UHFFFAOYSA-N 463.431 3.228 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1C 72332079 SLPNJPJYLXHJMS-UHFFFAOYSA-N 488.544 3.224 0 40 JGAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(ccn2CCN(C)C)c1 78720181 NXEIBBBZLPXQMH-NRFANRHFSA-N 481.622 3.439 0 40 JGAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc2[nH]c(CCN3CCOCC3)nc2c1 78724173 GZOHWWFLZVRSDM-UHFFFAOYSA-N 452.540 3.120 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 89793760 JEDGSOKOLXAJOL-UHFFFAOYSA-N 499.452 3.023 0 40 JGAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 96114876 ZHUXRTGHQPBUGS-RDGATRHJSA-N 486.480 3.197 0 40 JGAB biogenic CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 107655568 FJHOVYZGIVOUBU-UHFFFAOYSA-N 467.551 3.054 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(OCC(=O)O)cc4)c3C)C2=O)o1 107916540 HXEUNAVZYHIDJY-JAIQZWGSSA-N 493.472 3.030 0 40 JGAB COc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 113935448 DCUVJOFZVHNTHB-UHFFFAOYSA-N 488.537 3.363 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222390215 OSCUBIZZLLFPJP-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222912068 RELRKYCYCHHTGX-GOSISDBHSA-N 480.030 3.092 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223434701 BYKMKRCETOJGLK-QHCPKHFHSA-N 497.617 3.168 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223588200 FEIDDNIGYQSHAL-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223596991 VKOJKRNRPJPAHD-QHCPKHFHSA-N 473.639 3.339 0 40 JGAB CC(C)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1 223725847 NYPXKVKNOPPGOE-UHFFFAOYSA-N 477.033 3.213 0 40 JGAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 225081838 CZMKMFPKPZSMKX-UHFFFAOYSA-N 489.597 3.436 0 40 JGAB COC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225539953 DHIAWMYQXAJKFH-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 225802059 QNXWLFISAYLGDU-UHFFFAOYSA-N 474.988 3.333 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(O)cc2O3)cc1Br 225819913 AUDOXCUQNTXRBV-UHFFFAOYSA-N 482.352 3.352 0 40 JGAB C[C@]1(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)CCCN(S(C)(=O)=O)C1 257241127 HWRPQZFJFKWEIH-MBSDFSHPSA-N 458.584 3.037 0 40 JGAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCN(C)[C@H](c2ccc(C(F)(F)F)cc2)C1 257298463 RLTFYMOJLHPZID-NRFANRHFSA-N 478.515 3.277 0 40 JGAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 260773212 ZMGHWRIBQYRWGD-SCLBCKFNSA-N 456.511 3.404 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)cc1 408544791 XWNXWYPJDNSSSO-UHFFFAOYSA-N 463.313 3.457 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)cc1 408656599 FVPJRKXMGKNTMX-MWHIGSEQSA-N 460.486 3.192 0 40 JGAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408670131 WSBVVGHUFGOCEE-UVPINQTDSA-N 491.382 3.295 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408826992 JZUMLBIWOIJLLQ-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409003762 KVGZUHPPARTCGZ-UHFFFAOYSA-N 476.595 3.352 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)sc2c1CCCC2 409139866 BUSCLWLTLJXLIW-UHFFFAOYSA-N 496.607 3.226 0 40 JGAB CCCC(=O)NC[C@@H]1CCCN(C(=O)c2ccc(C(=O)N3CCC[C@@H](CNC(=O)CCC)C3)cc2)C1 522435333 MMSBCTNQUSKNLO-VXKWHMMOSA-N 498.668 3.224 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382627 VZHXCSODBHFPGG-GXRSIYKFSA-N 465.516 3.079 0 40 JGAB biogenic,in-vitro CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(OCCN3CCCC3=O)cc1)c1cn(C)c3cccc(c13)N2 604418573 XQKFMJDMELEYTN-VWLOTQADSA-N 484.556 3.380 0 40 JGAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC(CCO)CC3)cc2C1 643575333 HTXCAPGGFBIBPM-UHFFFAOYSA-N 473.658 3.130 0 40 JGAB O=C(NCCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583776 LIWWSFQGPVNUJJ-UHFFFAOYSA-N 493.652 3.234 0 40 JGAB C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)C(C)(C)C)CC2 643589142 OHBNEODWVMPELQ-IBGZPJMESA-N 457.615 3.068 0 40 JGAB CCCCc1ccc(C(=O)N[C@H](CC(C)C)C(=O)NS(=O)(=O)c2ccc(CCN)cc2)cc1 1505840692 RGBLNVSZBUSGIX-HSZRJFAPSA-N 473.639 3.180 0 40 JGAB NC(=O)[C@@H]1CCCN(c2ccc(C(=O)N3CCCC[C@H]3COC(=O)N3CCCCC3)cc2)C1 1636187992 BUDYOFFUNBMZDS-IRLDBZIGSA-N 456.587 3.006 0 40 JGAB COc1ccccc1-c1nc(NC(=O)c2cc3n(n2)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)n[nH]1 1654203629 QANURHXQUJUGJG-CYBMUJFWSA-N 453.503 3.068 0 40 JGAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1c(OCC(=O)N2CCCCC2)ccc2ccccc12 831443 CUUJSSIAGKQNJJ-HSZRJFAPSA-N 451.523 3.422 0 40 JGAB COc1cc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCOCC4)c3N2)cc(OC)c1OC 866740 ZSNYLTMXWMONAR-RHSMWYFYSA-N 470.448 3.042 0 40 JGAB COc1cc(C(=O)Nc2sc3c(c2C(=O)NCCCO)CC[C@@H](C)C3)cc(OC)c1OC 1791766 KBAORZLEOIUDHC-CYBMUJFWSA-N 462.568 3.263 0 40 JGAB Cc1c(CCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2c(C)c(O)ccc12 2127972 OKYKXBCOGZRQEQ-HXUWFJFHSA-N 464.474 3.047 0 40 JGAB biogenic COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(Cl)ccc2c1=O 2660709 AQWGDHRGOJEIIR-UHFFFAOYSA-N 472.998 3.137 0 40 JGAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(I)c2)ccc1O 3320423 WJWITPNWARTMOS-SOFGYWHQSA-N 453.232 3.201 0 40 JGAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccccc2)CC1 3328716 CNUIXLXDVKOYBB-UHFFFAOYSA-N 496.596 3.474 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(OC)ccc3OC)nnc12 3375683 WDQUCZGZXWRLIK-UHFFFAOYSA-N 453.524 3.202 0 40 JGAB CC(C)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1ccc2c(c1)OCO2 3410462 GJDBQGHHZALDOF-QGZVFWFLSA-N 472.485 3.444 0 40 JGAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC[C@@H]2CCCO2)cc1 6239769 GKYQJYCGMWMRIO-FQEVSTJZSA-N 481.574 3.321 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 6905423 LOONRTHKNPCBEF-UHFFFAOYSA-N 476.530 3.487 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 8826433 LKDKULHTSHCGFF-IBGZPJMESA-N 492.573 3.340 0 40 JGAB C[C@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9051411 CLOIXWOGLPIWNF-IBGZPJMESA-N 494.569 3.345 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC1 9119721 PUEQKKCGARCTFM-QHCPKHFHSA-N 471.623 3.437 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCCC1 9191843 RGHYTUGVUMRHPE-UHFFFAOYSA-N 483.546 3.255 0 40 JGAB COC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)CC1 9266576 FFTIYZABWAVJSB-UHFFFAOYSA-N 458.518 3.031 0 40 JGAB Cc1oc2cc(O[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9336599 IADOVLPIRZMDOV-IAGOWNOFSA-N 471.531 3.307 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1 9493995 DNIZWLSMYSMPRS-AWNIVKPZSA-N 493.585 3.323 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9637578 RDBWOVYNSWRFHD-FQEVSTJZSA-N 498.649 3.088 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)c1 9699463 CCENJGYQIVUHSO-UHFFFAOYSA-N 464.547 3.019 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)c1C 9704114 RYLXBUHHFQQWAE-IBGZPJMESA-N 455.580 3.470 0 40 JGAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9753419 JLBJKNPWVOBXKP-UHFFFAOYSA-N 479.514 3.361 0 40 JGAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 10280494 NHAYLZUTYRCWNF-HSZRJFAPSA-N 498.532 3.100 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)O)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 10386501 SJFIOXWJBXWRPF-GOSISDBHSA-N 452.532 3.239 0 40 JGAB CSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 11464479 AARDFKXHJOEAEU-HNNXBMFYSA-N 463.581 3.162 0 40 JGAB O=C(CSc1nnnn1-c1cccc(F)c1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 11619649 PAWFMXZZVAWMGQ-UHFFFAOYSA-N 469.542 3.293 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)n2)cc1 12111428 PHXYQBHXDORZIW-KRWDZBQOSA-N 478.574 3.252 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 12371196 RBHHQTCJGQGQJP-SFHVURJKSA-N 457.792 3.102 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H](c1ccccc1)N1CCOCC1 12573040 FWLBCPWOFRZMFG-RDPSFJRHSA-N 471.623 3.053 0 40 JGAB COc1ccccc1NC(=O)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12711119 FASLINSLBVSOPW-UHFFFAOYSA-N 464.522 3.395 0 40 JGAB COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC 12712880 AHVHTBLVPIZWFP-MZNJEOGPSA-N 474.565 3.401 0 40 JGAB COC(=O)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 12938366 DNXLZGXXFDUAIS-SAPNQHFASA-N 456.564 3.144 0 40 JGAB O=S(=O)(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(Br)cc1Cl 13001148 JCOOETHODBDKDH-KRWDZBQOSA-N 459.793 3.454 0 40 JGAB O=C(N[C@H](CO)c1ccccc1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 13691443 BXFNKCSIPOGOHM-QYGXFBIXSA-N 450.988 3.275 0 40 JGAB COc1c(Br)c(C[C@@H]2CC(CN3C(=O)c4ccccc4C3=O)=NO2)cc2c1OCO2 15085717 OQIFJXHVPZGWIX-CYBMUJFWSA-N 473.279 3.170 0 40 JGAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c2ccccc2n1 15317323 MWCYAYKHZPKVHF-UHFFFAOYSA-N 480.590 3.417 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 15996484 PNNVVBHWTLDTAA-QPXQOZNCSA-N 455.436 3.445 0 40 JGAB CC(C)c1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)s1 16965902 YRHBVEGYCCXWTQ-TXEJJXNPSA-N 458.993 3.365 0 40 JGAB Cc1nc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccc(F)cc1 18012743 KWGPRLWGEZBERJ-UHFFFAOYSA-N 451.380 3.324 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)c1 18063268 KCJUFIUJXOOSCA-OTWHNJEPSA-N 474.579 3.285 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 22023816 SFCCUXGXQIBTKO-UHFFFAOYSA-N 450.504 3.012 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccccc2)CC1 22938300 IOGUKCVDJOKJMV-QGZVFWFLSA-N 450.539 3.108 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(CCOc3ccccc3)CC2)nn1-c1ccccc1Cl 23805741 DZPNWIXAXJKKSP-UHFFFAOYSA-N 452.942 3.031 0 40 JGAB NC(=O)N[C@H](CC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(Br)c1 25263340 QKRXRNYXIMBRIU-HXUWFJFHSA-N 487.398 3.491 0 40 JGAB O=C(Nc1cccc(Cl)c1N1CCOCC1)[C@@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1 25463621 PXFPBSISQFUFST-RBUKOAKNSA-N 463.962 3.097 0 40 JGAB C[C@H]1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 32931442 JPTFOUFLYJIDJB-HNNXBMFYSA-N 462.443 3.385 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)CC1 32936584 AJRDVTWPJCZBPG-NRFANRHFSA-N 458.559 3.095 0 40 JGAB C=CCc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(OC)c1OCC(=O)OC 35151550 SLESXEHNCIWFTQ-LICLKQGHSA-N 454.435 3.071 0 40 JGAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 36383372 KLFUIYSNZGSKHO-NRFANRHFSA-N 476.499 3.056 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)c3cccs3)CC2)o1 36447017 ANKLQWAMAOXFIF-UHFFFAOYSA-N 471.564 3.268 0 40 JGAB CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)CC1 38487688 PDNNKCKMDCAECQ-UHFFFAOYSA-N 454.918 3.333 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21 38858071 AVZKESMSMJEISZ-RUZDIDTESA-N 491.613 3.147 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCCCc1ccccc1 57494013 LQAUAYJPEBICBF-UHFFFAOYSA-N 453.589 3.278 0 40 JGAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccc(-n2ccnc2)cc1 58048237 KYICLHZYIBFVFW-UHFFFAOYSA-N 467.323 3.327 0 40 JGAB O=C(c1ccccc1)C1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 96295618 ASOFGXIWESKJEW-HVXWDBPDSA-N 464.477 3.111 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 101376808 YROHGOFLPLIONP-YRPNKDGESA-N 483.650 3.464 0 40 JGAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 103297411 ZCMKKTNJXQRMGG-JPYJTQIMSA-N 465.575 3.494 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(Br)c1 106020978 HZUNDKGBTLHGBR-YWNPBTLJSA-N 468.351 3.339 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222414548 CXGQKVTWEGZUEI-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 222553197 PSUHQMRBQUUIQW-UHFFFAOYSA-N 459.568 3.017 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223078414 ZZGZBBVGMLEZLI-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223452648 VRYVEEOHDFEVFS-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223453303 AZUQZZYYPAYYMM-DEOSSOPVSA-N 497.617 3.022 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223877022 JLVZQJIZSOCEJM-IBGZPJMESA-N 489.613 3.376 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1OC 224808464 BCXFDSVEHSIBGL-UHFFFAOYSA-N 458.939 3.359 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1F 225543505 DHWYPTLKHQURDQ-UHFFFAOYSA-N 466.922 3.392 0 40 JGAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)COc2ccc(F)cc2)C1)N1CCOCC1 257237491 HGRVFBKKOMWVLM-AREMUKBSSA-N 488.531 3.280 0 40 JGAB Cc1cc(C)n(CCC(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N(C)Cc2ccccc2)n1 257290411 QCVPHNUHQVQXOH-KAHCWPQKSA-N 480.584 3.227 0 40 JGAB COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260727300 IXGQMTBFWBWJID-HXUWFJFHSA-N 489.638 3.183 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260737288 LZHVWDFEMKDXEH-GOSISDBHSA-N 480.030 3.356 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260882306 IVDTYNZZGMXYMA-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1)C(=O)N1CCOCC1 408591524 IPPOQCZBWGBLAI-CQSZACIVSA-N 473.378 3.098 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Oc2ccccc2)cc1 408660039 KQHYYJGUQZJTPT-WDIJOQRFSA-N 462.502 3.382 0 40 JGAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CN(C)S(=O)(=O)c1ccccc1 408714654 UEOKQJCIOFUMLG-UHFFFAOYSA-N 456.568 3.313 0 40 JGAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(I)cc1 409391296 MPCTZKVICKSUPQ-UHFFFAOYSA-N 488.347 3.304 0 40 JGAB Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(C)cc(C)c4C)C3)CC2)c1 585285989 GIEHYBSRTVBVLF-XCZPVHLTSA-N 468.638 3.128 0 40 JGAB COCCN1CCCCN(C(=O)c2cnn(C)c2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584026 ICRXWRVVWNXNKD-NRFANRHFSA-N 456.587 3.238 0 40 JGAB CCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1 869502 SBUHMTXJRKSATP-LJQANCHMSA-N 452.960 3.229 0 40 JGAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1C 931907 DSPWFNZNIMHOQI-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB CCOC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(OC)cc1)COC(C)(C)C3 2290112 YCFNVGUISWGOPW-UHFFFAOYSA-N 455.536 3.296 0 40 JGAB O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2629218 XZZDJLSHPDDLSY-UHFFFAOYSA-N 452.532 3.392 0 40 JGAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)NCCN1C(=O)CSC1=O 2656041 CTHQGWXPDCPBOI-UHFFFAOYSA-N 475.042 3.388 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)sc2c1CCCC2 3325211 IUQWTJUFOFCVMC-CYBMUJFWSA-N 483.546 3.153 0 40 JGAB CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1OC 3401296 ALNAEHIEOLSTRQ-UHFFFAOYSA-N 469.523 3.185 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccccc1I 3519329 TXWUGINRJASCCB-HXUWFJFHSA-N 475.286 3.013 0 40 JGAB CSCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccccc2[nH]1 6144095 URFOTEPCPAOMQK-NRFANRHFSA-N 488.635 3.116 0 40 JGAB COc1cc(CN(C(=O)c2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8612526 PANHXTFGVBLLQK-KRWDZBQOSA-N 453.944 3.195 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccc(F)cc2)cc1 8869699 DCNVNVYDHMYOLG-FQEVSTJZSA-N 471.554 3.391 0 40 JGAB COCCNC(=O)c1c(NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)sc2c1CCCC2 9205882 MXQFEAWFQXISAE-UHFFFAOYSA-N 466.563 3.110 0 40 JGAB CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1[C@H](C)NC(=O)c1ccccc1F 9328885 GYWLJIJIPDSLIQ-NSHDSACASA-N 475.575 3.388 0 40 JGAB CC1(C)Cc2c(sc3nc(N4CCN(C(=O)C5CC5)CC4)n(-c4ccccc4)c(=O)c23)CO1 9418627 DFYFVSBLWUWBOP-UHFFFAOYSA-N 464.591 3.357 0 40 JGAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ncccn3)CC2)c1 9470793 FHDJXEAULKUGCG-UHFFFAOYSA-N 485.617 3.397 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)NCCN1C(=O)CSC1=O 9562418 MMWJZJASFIXTBX-UHFFFAOYSA-N 477.587 3.493 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Br)c1 9583661 HFHGZWWKQKXRMP-UHFFFAOYSA-N 473.414 3.231 0 40 JGAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)N3CCC(Cc4ccccc4)CC3)c2=O)cc1 9660576 KZGKSTOOIQBYQT-UHFFFAOYSA-N 498.583 3.096 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)s1)C1CC1 9711873 VQDFNPJVYCOXFT-UHFFFAOYSA-N 480.637 3.131 0 40 JGAB Cc1c(Cl)cccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1 9713821 XFSGKHQLIAXLSL-MRXNPFEDSA-N 492.026 3.029 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(CC)s1 9761739 CTDWMVDUBSFMES-UHFFFAOYSA-N 468.940 3.454 0 40 JGAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)Nc1ccc(C)cc1 9761756 VFCWWEMKCSJDIZ-UHFFFAOYSA-N 486.322 3.498 0 40 JGAB CC(C)c1ccc(OCc2nnc(SCc3cccc(S(=O)(=O)N(C)C)c3)n2N)cc1 9791316 DATLQXSDACJTHH-UHFFFAOYSA-N 461.613 3.237 0 40 JGAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9820258 AFUOTNHHIAASHJ-UHFFFAOYSA-N 485.635 3.311 0 40 JGAB Cc1cccc(NC(SCC(=O)N2[C@@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 10004258 MMBGFVPNHWKRNY-IYBDPMFKSA-N 458.584 3.192 0 40 JGAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232256 FGUXFFKGKUWFIQ-MRXNPFEDSA-N 475.248 3.213 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)NCCc3c[nH]c4ccccc34)c2)C1=O 12003604 XDSJQBFJFRAPKS-UHFFFAOYSA-N 459.955 3.496 0 40 JGAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1 12139984 PKLKSLWGTUJTFR-UHFFFAOYSA-N 457.552 3.125 0 40 JGAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341888 IONLWTKXCXISLD-SFHVURJKSA-N 455.515 3.338 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl 12371110 QKHUYQJXCGHIEJ-UHFFFAOYSA-N 491.953 3.276 0 40 JGAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cn3cc(C(F)(F)F)ccc3=O)n2)cc1 12507984 ZEXFHCPTMILJCN-UHFFFAOYSA-N 472.470 3.001 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccncc2)cc1 12517426 RKFHNKBNGZEMDV-RTWAWAEBSA-N 477.590 3.481 0 40 JGAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1OC 12811733 KPNAFGKONWGRHF-JOCHJYFZSA-N 480.348 3.436 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 12821674 NGDXNEKETMLRRU-UHFFFAOYSA-N 463.408 3.433 0 40 JGAB CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 12881609 UJDWMJUPHRWHSD-HJTRDACESA-N 469.623 3.074 0 40 JGAB biogenic Cc1cc(S(=O)(=O)N[C@@H](C)[C@@H](c2ccccc2)N2CCOCC2)ccc1Br 12915281 NSJFKUOYTQXFOH-JXFKEZNVSA-N 453.402 3.498 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC(=O)NCc4ccco4)cc3)ccc12 13129583 VWQVRXGVVUHCIR-UHFFFAOYSA-N 490.468 3.456 0 40 JGAB Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c2ccccn2c1CCC(=O)O 14066666 UFMQIRPRTSEEIJ-CALCHBBNSA-N 484.574 3.294 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 14154605 MHADFRZOSWJNEP-UHFFFAOYSA-N 455.939 3.270 0 40 JGAB Nn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1Br 14196479 KUPKOOOZRUPHQH-QGZVFWFLSA-N 474.384 3.114 0 40 JGAB CCCN(C(=O)[C@H](C)Oc1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14579763 UDHYAJVJAJEEAV-HNNXBMFYSA-N 456.930 3.031 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C 15019638 XFHBPKGNHPFKLA-ROUUACIJSA-N 479.672 3.454 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)sc2c1CCC2 16685232 UXJMLVGJEPWODV-UHFFFAOYSA-N 458.565 3.077 0 40 JGAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc(Br)c1O 16752678 AACUQLIRSIPMFP-KRWDZBQOSA-N 460.280 3.197 0 40 JGAB O=C(c1cc(Cl)ccc1F)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 18093306 HKQGZTLPVCDLGP-UHFFFAOYSA-N 461.740 3.388 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 18203018 UZLWLXPXSUIQTD-UHFFFAOYSA-N 488.560 3.484 0 40 JGAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 20489350 KOUMJGSWSPHTRF-FQEVSTJZSA-N 464.584 3.382 0 40 JGAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 22568088 SWAOOPNJKUVVEZ-CQSZACIVSA-N 461.440 3.474 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)CC2=O)c1 23110768 JYSGGKWLEUMWNK-OAHLLOKOSA-N 482.562 3.142 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3cccc(C)c3)nc12 23125483 PCWKUDHSYGKCAI-UHFFFAOYSA-N 459.550 3.250 0 40 JGAB O=S(=O)(c1cccs1)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 23936710 VFPUJASTOSJOFZ-UHFFFAOYSA-N 453.586 3.429 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613614 GCDBTUPGHSEFMK-UHFFFAOYSA-N 454.907 3.388 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1OC(F)(F)F 27030729 ZTXPHCHYAHQHIE-UHFFFAOYSA-N 481.290 3.333 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCN(c4ccco4)CC3)cc2)C2(CCCCC2)O1 27739518 XPWQMPMIGURDHC-FQEVSTJZSA-N 451.523 3.447 0 40 JGAB CCCn1c(N2CCN(C(=O)c3ccc(OC(C)C)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28556010 MZAMWOXJQSUEFL-UHFFFAOYSA-N 492.576 3.327 0 40 JGAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1)C12CC3CC(CC(C3)C1)C2 28632019 DTZFANCPRLJWAN-VXPCCJIUSA-N 462.660 3.240 0 40 JGAB CCOc1ccc(N[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1S(=O)(=O)N1CCCC1 28853488 SYSMVERDGFBRFV-KRWDZBQOSA-N 485.606 3.462 0 40 JGAB CCN(CC)CCCn1c(SCC(=O)NCCOc2ccccc2)nc2ccccc2c1=O 32724107 RISULRGLSXZDRX-UHFFFAOYSA-N 468.623 3.416 0 40 JGAB O=C(NCc1cccnc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 32827986 AKZMKCYKNGEUFA-GOSISDBHSA-N 474.483 3.008 0 40 JGAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1cccc(F)c1 32984914 ISQFILCMAUUHMD-UHFFFAOYSA-N 466.490 3.401 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccc(OC[C@@H]2CCCO2)cc1 33475723 QFKUVZDGDPLEOH-XAJRUKRBSA-N 453.520 3.106 0 40 JGAB COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(F)cc5)sc4n3)CC2)cc1 41085852 RJRZWYAPLVXKOL-UHFFFAOYSA-N 494.552 3.315 0 40 JGAB COc1ccccc1C(=O)N1CCCN(C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1 58180553 DCIYWCPMEXITEX-FQEVSTJZSA-N 464.566 3.314 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N2CCC[C@H](CCC(N)=O)C2)cc1 58420390 DAFUHUIHJGMPAQ-ZWKOTPCHSA-N 452.555 3.252 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCC(C3OCCO3)CC2)sc2c1CC[C@@H](C)C2 69221905 FRTMBWCTZMYPRX-HUUCEWRRSA-N 450.601 3.462 0 40 JGAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@@H]1/C=C/c1ccccc1 100872269 UAJPZFQBOLUYDE-KDQDOABJSA-N 496.610 3.440 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 103118031 FVNNKBFCBJZFDR-VABKMULXSA-N 492.478 3.168 0 40 JGAB COC(=O)[C@]1(Cl)[C@@]2(Cl)C=C(Cl)[C@@]3(Cl)[C@@](Cl)(C(=O)OC)[C@@]2(Cl)[C@]13Cl 104129620 RWDIOXYXGZXWLW-KTWSDMTRSA-N 463.355 3.362 0 40 JGAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H]4C2=O)cc1 107172544 OGBTXWYUPRCYQA-CWDOXXLASA-N 494.544 3.203 0 40 JGAB C[C@@H]1[C@@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CCC[C@H]1C 108841610 CWTPECPEFQSBQW-GUXCAODWSA-N 471.019 3.225 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222578583 QPBVNGVFIPGFIR-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222723431 WUTGFCMHXRVCIJ-ZDUSSCGKSA-N 458.458 3.120 0 40 JGAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 222929482 QEABEEKOGWBAIV-UHFFFAOYSA-N 486.375 3.195 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222961929 XUQNFSWPQKAROX-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB COc1cccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223572727 KRZOKCBBUQGBOK-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)O)cc1 223664733 XHDMIPWDRHIWGR-LEWJYISDSA-N 450.520 3.106 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223979775 XJLZEQRRZNROMX-IBGZPJMESA-N 489.638 3.138 0 40 JGAB COc1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 224353999 ISLWGYAAQTVBIR-NTUHNPAUSA-N 474.579 3.087 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225460241 MGHMUFTUDYWIRY-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(C)(=O)=O)cc1 225734550 OHTCFRFWDPPBSY-AWEZNQCLSA-N 476.580 3.406 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C)c1 257223936 DZPCNWMNOSAOTM-QHCPKHFHSA-N 459.550 3.322 0 40 JGAB CC1(C)NC(=O)N(CC(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)C1=O 257272748 NDRGWIBIMRTODN-QQMNAOGKSA-N 494.514 3.127 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260804248 REJIZDJLZWGRBQ-GOSISDBHSA-N 477.602 3.232 0 40 JGAB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=C1\SC(=O)N(c2ccccc2)C1=O 408820164 VSDCBRVKNBRVQA-QTNMRXCUSA-N 457.920 3.488 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1cccs1 408873246 PMLNUTMUHFEJET-LVSKKATPSA-N 497.598 3.058 0 40 JGAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccccc3F)CCO2)C1=O 643556651 OJHFTBVDGQPXGH-AREMUKBSSA-N 470.541 3.066 0 40 JGAB CN1CCOCCCCC2(CCN(C(=O)c3ccncn3)CC2)COc2ccccc2C1=O 643580336 VIGXRIYYVINXFK-UHFFFAOYSA-N 452.555 3.051 0 40 JGAB CN(C(=O)c1cccc2c1OC[C@@H](O)[C@@H](O)CCN(Cc1cscn1)CCCCC2)C1CCC1 1615119140 HWRMFRPIBGJSQS-BJKOFHAPSA-N 487.666 3.487 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 724085 ONPCYDYBCWZQNG-SQWSFHKJSA-N 454.935 3.070 0 40 JGAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(OCC(=O)N2CCCCC2)ccc2ccccc12 831444 CUUJSSIAGKQNJJ-QHCPKHFHSA-N 451.523 3.422 0 40 JGAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 879844 KMSLGALZIGYNAI-FQEVSTJZSA-N 481.574 3.321 0 40 JGAB CN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 2664611 FUKURSJNQUEYFE-DTQAZKPQSA-N 456.564 3.471 0 40 JGAB CCCCNC(=O)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3OC)N2C1=O 2968049 UXSFVEBIEIHADA-LJQANCHMSA-N 493.589 3.332 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C 3317668 NBODZMITAILQFG-UHFFFAOYSA-N 467.565 3.196 0 40 JGAB COC(=O)[C@H](CC/C(=C/NC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 4410917 BFKSJSYHMUSWFT-GUHCFGCBSA-N 485.540 3.440 0 40 JGAB O=C(NCc1ccccc1Cl)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 8879574 JNOYLDRSKATPIE-ZGXDEKTJSA-N 461.949 3.462 0 40 JGAB CCN(C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9003918 DKQJSDDJLAXLLZ-QGZVFWFLSA-N 491.660 3.192 0 40 JGAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)N2CCCC2)cc1 9184043 CTMISCZFHJSUFM-XDHUDOTRSA-N 467.566 3.380 0 40 JGAB biogenic C[C@@H](C(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O 9283924 GUHUPVDCUXVIOA-AWEZNQCLSA-N 457.442 3.291 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)C)n2-c2ccccc2)c1 9508947 FZKXLDDQFCOLAV-UHFFFAOYSA-N 473.624 3.145 0 40 JGAB CCN(CCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 9529915 OCVWQWGXGZLVMR-SFTDATJTSA-N 472.636 3.013 0 40 JGAB COc1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)n2)cc1OC 9534167 SATAYNIGBAPCJN-UHFFFAOYSA-N 451.483 3.428 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9534985 CRZLSNPVIDERLK-OAQYLSRUSA-N 484.597 3.404 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3nc(C)cs3)s2)c1 9600117 DSGCXCCREWWAFN-UHFFFAOYSA-N 451.555 3.303 0 40 JGAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccc2c(c1)OCCO2 9603167 QTHDQCRAYGEVPP-UHFFFAOYSA-N 469.453 3.309 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2c[nH]c3ccccc23)c1 9662557 NHEWMOIHTHXAAL-UHFFFAOYSA-N 470.595 3.216 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9742975 QEDBGIASPDJCJD-AREMUKBSSA-N 491.931 3.295 0 40 JGAB Nc1c(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(=O)[nH]c(=O)n1C1CC1 9885278 WHORMPQABWYGPP-UHFFFAOYSA-N 459.531 3.486 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10367300 NRISWEUGCZKHQL-CQSZACIVSA-N 467.975 3.282 0 40 JGAB COCCCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3 11231197 KJGVYBCWBVUDIW-ZBFHGGJFSA-N 492.667 3.480 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)N(C)C)cc1OC 12528884 NQXYCBPRHBQARG-JOCHJYFZSA-N 489.638 3.301 0 40 JGAB CS(=O)(=O)CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2ccccc2C1=O 12796728 ZLGJOPNRMDEDMD-INIZCTEOSA-N 455.319 3.031 0 40 JGAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(=O)[nH]c1=O 12823565 SWOFFDJTNIGOAD-NTCAYCPXSA-N 476.577 3.309 0 40 JGAB CC(C)OCCCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O 13038797 YBMZSAOVQGGJBG-MRXNPFEDSA-N 468.579 3.430 0 40 JGAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 13039801 QFVNNPVHGJTWQG-GASCZTMLSA-N 452.554 3.137 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(NC(C)=O)c(OC)c1 13058169 PTBKAMMFJYDSNE-UHFFFAOYSA-N 473.473 3.110 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13096440 NFRNSUMKQMJNLS-IGTZOWHZSA-N 454.548 3.006 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CN(CC(=O)Nc3ccc(C)c(C)c3)CCS2)cc1C 13150205 ZRONDHBATUOSJG-QFIPXVFZSA-N 469.607 3.458 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccncc1 13607493 DBKVFMSLJLIWCO-OCAQFLDPSA-N 466.607 3.277 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 13633253 GNQRZDFWGMTAFM-UHFFFAOYSA-N 485.528 3.073 0 40 JGAB Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc2C1 13845088 PYQPEEWUSXYYMB-UHFFFAOYSA-N 455.971 3.327 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1(N3CCCCC3)CCCCC1)n2C 14053433 VGYFAOURIMEPLK-UHFFFAOYSA-N 489.686 3.061 0 40 JGAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)NC1CCCC1 14241998 DFABYALVPKFDBB-UHFFFAOYSA-N 492.576 3.377 0 40 JGAB COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1 14254269 SHLFASMTPSLXQT-UHFFFAOYSA-N 494.529 3.053 0 40 JGAB CCOc1ccc(CCNC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1OCC 16046647 LZFGJLVFDJKRCA-LJQANCHMSA-N 451.571 3.416 0 40 JGAB Cc1cc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c2ccccc2)no1 16128658 PMBWPHQBSMHZPL-QKKBWIMNSA-N 469.519 3.230 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 16428977 RJBPFMGCPRYVAB-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB Cc1cc(C(=O)OCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1Cc1ccco1 16563842 YUUPOIJSSZVCMZ-UHFFFAOYSA-N 488.562 3.003 0 40 JGAB C[C@]12N=c3s/c(=C\c4ccc(F)cc4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 16740724 XAJFBXDHJJFSFZ-BYNSWCBQSA-N 485.540 3.464 0 40 JGAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@H](C)O[C@H](C)C2)s1 18037248 GPCMVXITNQSGNA-TXEJJXNPSA-N 465.018 3.037 0 40 JGAB O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 19372983 ONFMABKKKNQESI-UHFFFAOYSA-N 478.549 3.056 0 40 JGAB CCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3cccc(Cl)c3)oc1C)c(=O)n2C 19625641 OCFZFZZPDUMFBQ-UHFFFAOYSA-N 468.897 3.245 0 40 JGAB CCOC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150664 JCCVQMCIMQAQJV-YGWSKSRPSA-N 498.601 3.214 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccccc1 20283472 CQZGJHGNSMBNKU-JOCHJYFZSA-N 454.958 3.333 0 40 JGAB C[C@H](O)CN(C[C@H](C)O)c1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20391069 IGEJXMFPFOBAAN-GJZGRUSLSA-N 471.627 3.259 0 40 JGAB CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(I)cc1 22347837 BMCXXOFIRCYRLL-GOSISDBHSA-N 484.359 3.251 0 40 JGAB O=C1C(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccccc1 22787062 WTQJHJPCWJUNIA-UHFFFAOYSA-N 468.557 3.342 0 40 JGAB COc1ccccc1N1CCN(c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)CC1 23139919 XOHSEZHATDTWSB-UHFFFAOYSA-N 499.618 3.011 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)c1 24664576 YGLTURZPCNLDQB-UHFFFAOYSA-N 495.601 3.463 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 24830953 BGWURNQNAIYQOW-SFHVURJKSA-N 460.552 3.084 0 40 JGAB CCOC(=O)CNC1(c2nnnn2-c2ccc(Br)cc2)C2CC3CC(C2)CC1C3 35622324 WDRTZGRUJSNZDB-UHFFFAOYSA-N 460.376 3.229 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)C1 40388908 CQLHENDZJLLJJP-JQWIXIFHSA-N 450.326 3.378 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 44904618 XTUPPDQDVBJROE-HNNXBMFYSA-N 476.986 3.314 0 40 JGAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2OC)N2CCCCC2)c(C)c1 48287600 YEQPQAVPFLJWEB-NRFANRHFSA-N 495.667 3.271 0 40 JGAB COC(=O)c1ccnc(N2CCCN(CC(=O)Nc3ccc(Br)c(C)c3)CC2)c1 48342772 USYYRUQAMMQLFJ-UHFFFAOYSA-N 461.360 3.090 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3cccc(C(C)=O)c3)co1)CC2 49543427 HKGCCVNQPQNCLC-UHFFFAOYSA-N 492.528 3.435 0 40 JGAB biogenic CCCn1cc(C(=O)N2CCC[C@H](C)C2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337606 TYTIKCHDJSSAGN-SFHVURJKSA-N 494.061 3.330 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cccc(Cl)c3)CC2)c1C 67338167 FSNCJIUDIQDUDG-UHFFFAOYSA-N 488.013 3.454 0 40 JGAB O=C(NCCc1ccc(I)s1)C1=NN(Cc2ccccc2)C(=O)CC1 72086757 SBXIMGROQOVSOC-UHFFFAOYSA-N 467.332 3.190 0 40 JGAB O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 72283525 OJTFVZFEEBQICY-UHFFFAOYSA-N 450.925 3.260 0 40 JGAB C[n+]1cc([C@H](O)c2ccccc2)n(CCCCCCn2cc([C@@H](O)c3ccccc3)[n+](C)c2)c1 95115837 YSSUOBMMTUGPEO-WUFINQPMSA-N 460.622 3.363 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 100391273 SROITKSJVCPXIX-NOSZPLPQSA-N 471.509 3.045 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12 101267832 UUPSIBYMIYARDZ-PBWVOLNLSA-N 475.492 3.384 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 101467262 ZMIJEKNHYVFGHD-LTSYSURUSA-N 474.513 3.189 0 40 JGAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc[nH]3)c2=O)=N1 102443102 UQROUPBUHGRFEJ-WVWKGNOCSA-N 458.543 3.412 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222876389 HCMSPVYXLBPKEV-NRFANRHFSA-N 479.602 3.088 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222928810 OIJVYRBLLLBMMI-SFHVURJKSA-N 480.030 3.294 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223025985 RYMDPKCCICTLDL-GOSISDBHSA-N 495.592 3.373 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223708821 XYSRYTJJDAOCBQ-FGZHOGPDSA-N 464.547 3.195 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224528929 SNFCMCODXJNBKZ-QHCPKHFHSA-N 489.638 3.022 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)s1 224584240 KADGNYXNJJNJFO-UHFFFAOYSA-N 497.558 3.423 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 224679166 QKTBYCURRBRQDQ-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCCCC4)c3)CC2)cc1 224704133 UJOHLVLLOVYMLQ-UHFFFAOYSA-N 485.650 3.398 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 226000397 ZHMVICCSMXPAGX-QHCPKHFHSA-N 486.590 3.286 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1OC 253487700 OHTHFKGCHPERCJ-YFJHUXEUSA-N 481.508 3.454 0 40 JGAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCOCC1 257214561 CMLQJILFPDTTQV-DEOSSOPVSA-N 493.025 3.439 0 40 JGAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CN(Cc2cnn(Cc3ccccc3)c2)CCO1 257223129 DVYZJJPPCCZYDN-XMMPIXPASA-N 454.958 3.110 0 40 JGAB CC1(C(=O)N2CCC[C@]3(C[C@@H](Oc4ccc(F)cc4)CO3)C2)CCN(c2ncccn2)CC1 257330676 XPLGKNOPVFHQQS-BWKNWUBXSA-N 454.546 3.451 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260876851 BPPWARSMWOUYKF-HXUWFJFHSA-N 473.639 3.401 0 40 JGAB COc1ccc(C)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 260895024 HLMHTFLFCBMOMQ-HXUWFJFHSA-N 473.639 3.460 0 40 JGAB CCOc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC2CC2)cc1 408581370 SPHTVJHWROGYAR-UHFFFAOYSA-N 485.338 3.404 0 40 JGAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408589943 IIHYTFSZGHYVHU-UHFFFAOYSA-N 466.559 3.450 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)c1 408642375 OIGCFYWOIBSWMJ-NLSFWIRASA-N 474.513 3.499 0 40 JGAB CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409237263 HNZOHNYBHPPQJK-MHWRWJLKSA-N 474.311 3.388 0 40 JGAB COc1cc([C@@H](CC(=O)NCCCc2nc(-c3ccco3)no2)c2oc(C)cc(=O)c2O)ccc1O 524729295 MUZANVVVPBIZDD-MRXNPFEDSA-N 495.488 3.282 0 40 JGAB biogenic CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN(C)C3CCCC3)CCO2)C1=O 643557405 SPCAHMIBZDZEPC-MHZLTWQESA-N 471.642 3.112 0 40 JGAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCNc2nc(C)cc(C)n2)Cc2ccccc21 643566570 SNXQNLAQWAQRAS-UHFFFAOYSA-N 480.657 3.639 0 40 JGAB COc1ncccc1C(=O)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575240 MMEKFWICVMPTDP-UHFFFAOYSA-N 453.583 3.370 0 40 JGAB CCn1cc([C@@H](O)CN(Cc2ccccc2)C(=O)Cc2csc(NC(=O)C(C)C)n2)cn1 1556203591 SCZAOIDIQLSFSF-FQEVSTJZSA-N 455.584 3.259 0 40 JGAB O=C(CCN1CCCCC1)NC[C@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1 2056226723 YNAKBKSUYDAJFR-LJQANCHMSA-N 457.644 3.449 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1 1305775 WEAPSQLZYFCBAC-IGSWSUAKSA-N 487.581 3.299 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1 2355846 AEOZGFAZFYXSDH-UHFFFAOYSA-N 460.943 3.368 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 2433796 QVFOCGRZXDDYOY-HXUWFJFHSA-N 496.516 3.082 0 40 JGAB CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc(OC)cc3)[C@H](O)CC[C@H]2[C@]1(C)CO 4236694 NVGZRJXKLDCTIQ-STCUNNHWSA-N 490.641 3.392 0 40 JGAB biogenic,in-vitro CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl 8630117 SIYSQWWGHQIIHX-UHFFFAOYSA-N 491.928 3.064 0 40 JGAB COc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2c1 8752187 CCEZZFNEIFCJLQ-JOCHJYFZSA-N 486.590 3.068 0 40 JGAB Cc1ccc(S(=O)(=O)c2ccc(-n3nc(C)c([C@@]4(O)C(=O)Nc5ccc(F)cc54)c3N)cc2)cc1 9349235 MBWQPOKELCNABN-RUZDIDTESA-N 492.532 3.231 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc12 9395899 JHQAUTYSSLLGAD-UHFFFAOYSA-N 480.569 3.034 0 40 JGAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9416797 PRYJKSPGYLIGOF-UHFFFAOYSA-N 478.519 3.339 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3ccc(Cl)cc3)cc1O2 9476621 AHMDKYWFQSLZFX-UHFFFAOYSA-N 456.926 3.382 0 40 JGAB CCCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)c2ccccc2c1=O 9509001 ZZPFDKVLAVCKCW-UHFFFAOYSA-N 472.567 3.098 0 40 JGAB CCN(C(=O)COC(=O)c1ccc(-c2ccc(OC(C)=O)c(Cl)c2)cc1)[C@@H]1CCS(=O)(=O)C1 9510355 FMHDRZWVQPEAKP-LJQANCHMSA-N 493.965 3.125 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 9519632 ZUWOJDJKOFPYTB-UHFFFAOYSA-N 489.981 3.338 0 40 JGAB CCn1c(SCc2nnc3n(C)c(=O)c4ccccc4n23)nc2sc(C)c(C)c2c1=O 9955832 HUKZWBOZUJSDMD-UHFFFAOYSA-N 452.565 3.282 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 10277631 XIKDRGYYKWBYJB-UHFFFAOYSA-N 489.638 3.200 0 40 JGAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)NC(C)C 10545618 JPSQWQWGIGQBDY-KRWDZBQOSA-N 456.568 3.278 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4ccccc4n3CC)CC2=O)cc1 10651641 NCIMZBYGECHXMJ-QGZVFWFLSA-N 483.594 3.078 0 40 JGAB CCCn1c(CNc2cc(S(C)(=O)=O)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 11037672 NEWBKYSZDOKFPP-UHFFFAOYSA-N 464.613 3.021 0 40 JGAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 11973172 YFKHIASWUIZVKI-HXUWFJFHSA-N 476.668 3.329 0 40 JGAB CC(C)OC(=O)c1ccc(C[C@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1 12324413 WEXJLPQYWLKCQB-LADGPHEKSA-N 466.559 3.496 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 12350166 IIFMJGKUWDHNOP-YWFITGJYSA-N 484.961 3.166 0 40 JGAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(c3ccccc3OC)CC2)cc1 12545029 NQNXRJLZHVMBBR-UHFFFAOYSA-N 453.568 3.364 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1 12548627 SYSDFHFXGJEZLI-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)c(C)c1 12555812 XMYDSKWPLCQMDV-UHFFFAOYSA-N 456.593 3.298 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 12592469 QMDSAXUEDKUWJK-DEOSSOPVSA-N 454.530 3.189 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1 12610276 JZLFKSKTPOGSDY-UHFFFAOYSA-N 489.541 3.124 0 40 JGAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2OC)N2CCCC2)C(C)C)cc1 12746525 NIWDCNPGURNOKU-ISKFKSNPSA-N 453.583 3.412 0 40 JGAB COc1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc(Cl)c1OCC(N)=O 12901312 YGXQNJOVRTWWRO-UHFFFAOYSA-N 486.952 3.452 0 40 JGAB O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 13120776 AKZAAKJGHLHDQM-UHFFFAOYSA-N 469.386 3.067 0 40 JGAB Cc1ccc(-c2csc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)o1 13148580 QXKZLXTWVNQSOA-WEVVVXLNSA-N 459.549 3.384 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)Cn2c(C)csc2=O)cc1 13164618 VAWNRTSXAGSVTG-NRFANRHFSA-N 465.531 3.148 0 40 JGAB CC[C@H](c1nnnn1Cc1ccco1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496015 OMPCDOFADJGBGV-OAQYLSRUSA-N 450.543 3.108 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13501492 AGCDZYPNZIUKOO-XMMPIXPASA-N 470.545 3.215 0 40 JGAB COc1ccc([C@@H](CNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)N2CCOCC2)cc1 14136598 UMKQBTNTDJPTRC-PATFTRMSSA-N 477.605 3.137 0 40 JGAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(I)c(C)n1 14270758 LVXWDHSMKNIKSN-UHFFFAOYSA-N 457.293 3.139 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCCc1ccc(Br)s1 14900267 VPBHBMXFZXQUIK-UHFFFAOYSA-N 462.295 3.485 0 40 JGAB CC(C)n1nccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 15088563 KAKRYXFRAPTIJI-ROUUACIJSA-N 456.543 3.428 0 40 JGAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Br)c1 15395099 LELHVHVZJZQDRU-INIZCTEOSA-N 467.385 3.058 0 40 JGAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 16033791 IXAFMVQQJFKYBX-DFIMXKNXSA-N 485.515 3.316 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cc(C)ccc1OC 16678320 URJUZNZNIHOLNM-UHFFFAOYSA-N 466.003 3.016 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N(C)C3CCN(C)CC3)c12 16992676 KBGMHNJVDUBHIA-HXUWFJFHSA-N 499.612 3.072 0 40 JGAB O=C(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1 17169665 SWSVTHJXQJOZOK-LJQANCHMSA-N 452.960 3.403 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCC(=O)c1ccc2c(c1)OCCCO2 18226108 BHLSHUBLBIFNAQ-UHFFFAOYSA-N 487.574 3.381 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 18837100 KOSBMJIFNPMEHO-DTQAZKPQSA-N 493.651 3.446 0 40 JGAB Cc1ccc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)c(=O)[nH]c2c1C 19823535 CZSCWUJCGDSCQV-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)sc2c1CCCC2 19932769 FLYSQWZVPVOPFL-OAHLLOKOSA-N 484.983 3.233 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 20048182 UTWGNNIHHIHZSN-CQSZACIVSA-N 455.374 3.491 0 40 JGAB Cc1cccc(C)c1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193900 YDTFNYAWWCHTIK-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB O=C(COc1ccccc1F)Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 21632587 AERDMGYSCABHPH-UHFFFAOYSA-N 453.451 3.270 0 40 JGAB CCn1c(SCC(=O)N2CCC[C@H]2c2cccs2)nc2cc(S(N)(=O)=O)ccc21 21848998 RYJKMRVDHNMDMX-INIZCTEOSA-N 450.611 3.221 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c1 22563791 APNRLQHOHUMYIM-UHFFFAOYSA-N 457.293 3.139 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1=O 32722121 SAUJIPAMNZXNCC-DEOSSOPVSA-N 478.530 3.421 0 40 JGAB O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 32809117 VYHYXAODVBXELU-NRFANRHFSA-N 498.630 3.327 0 40 JGAB O=C(CSc1nncn1CCc1cccs1)NC(=O)Nc1ccc2c(c1)OCCCO2 32865510 IEWXOSZAAQMQAQ-UHFFFAOYSA-N 459.553 3.184 0 40 JGAB Cc1cccc(N2CCN(CCNC(=O)CSc3nncn3-c3ccc(C)c(C)c3)CC2)c1 40087031 WLEMWHMUCQFZDG-UHFFFAOYSA-N 464.639 3.223 0 40 JGAB COc1cccc(N2CCN(C(=O)C3CCN(Cc4nc(-c5ccccc5)no4)CC3)CC2)c1 40926762 PALANTJKOADUDD-UHFFFAOYSA-N 461.566 3.306 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(N2CCc3ccccc3C2)nc(C)cc1=O 57506674 WQTGXSFQVJNIPD-UHFFFAOYSA-N 466.925 3.193 0 40 JGAB Cn1cnc(S(=O)(=O)Nc2cccc(C(=O)OC[C@@H]3CCCN3C(=O)OC(C)(C)C)c2)c1Cl 62621124 RFQZXHFGUQGJMK-INIZCTEOSA-N 498.989 3.431 0 40 JGAB Cc1ccccc1CN1CCN(C(=O)CN2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)CC1 70019651 RZQHFLDVCDJHSO-OAQYLSRUSA-N 470.017 3.038 0 40 JGAB CS(=O)(=O)Nc1cccc(NC(=O)CCc2csc(NC(=O)c3cccs3)n2)c1 77171602 PTXVZXLKCICVHK-UHFFFAOYSA-N 450.567 3.400 0 40 JGAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OCC(N)=O)cc2)cc1 85876900 CPQJBHWAAIAKDM-GOSISDBHSA-N 487.464 3.479 0 40 JGAB biogenic Cc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12 102478658 KQAZJQXFNDOORW-GJZGRUSLSA-N 485.334 3.050 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCCCC2)cc1 105534394 DATFYJPVNWPHBI-CJAUYULYSA-N 471.623 3.498 0 40 JGAB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 109026027 ZZYZUEUQYSXPAH-UHFFFAOYSA-N 454.508 3.481 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](SC(=S)N3CCN(Cc4ccccc4)CC3)C2=O)cc1 113563328 UDHUEOOLIGTWGK-HXUWFJFHSA-N 455.605 3.163 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 138749084 GQRRNZQIJGFECT-IBGZPJMESA-N 452.507 3.405 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCC(=O)OC 205765688 ILUUDVYZQOCPMJ-OVCLIPMQSA-N 471.915 3.278 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223147481 MWGZDOSKKMVJLO-NRFANRHFSA-N 473.639 3.483 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223854439 NKKQAZDRNOPLSU-KRWDZBQOSA-N 494.635 3.010 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1OC 224528224 GFUFOPWNBQEDCR-IBGZPJMESA-N 489.638 3.161 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224644286 NSPPZVJZNRXFLE-JOCHJYFZSA-N 491.629 3.480 0 40 JGAB COc1ccccc1CNC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccccc2)c1 224773466 BKGSRZKXTZBOSH-UHFFFAOYSA-N 454.548 3.455 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1 225024384 XETQQAONPYQJEB-UHFFFAOYSA-N 483.571 3.443 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225064466 IIVZOEQYJLZVPY-WOJBJXKFSA-N 459.612 3.093 0 40 JGAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)C3CCN(S(C)(=O)=O)CC3)cs2)cc1 225249429 VNXMNYFEZODEFD-CPNJWEJPSA-N 494.664 3.441 0 40 JGAB CN(CC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)c1ccc(Cl)cc1 225624939 QZFSKJFMECNLLN-UHFFFAOYSA-N 499.774 3.089 0 40 JGAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245229827 GRSNZIXTAIBHDL-RGYUWNBKSA-N 498.535 3.328 0 40 JGAB CCc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)on1 257209927 BSLFQTLSEAMBCR-VWLOTQADSA-N 489.016 3.356 0 40 JGAB CNC(=O)[C@H]1CN(C(=O)c2ccc(C)c(NCc3ccccn3)c2)CCN1Cc1ccccc1 257244913 INILCCJIJTVQFX-RUZDIDTESA-N 457.578 3.075 0 40 JGAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)C2CCOCC2)CC1)N1CCOCC1 257285770 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451.548 3.162 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCCC3)c(=O)[nH]c2cc1OC 6239497 PTVZPXDZRJGRKI-QHCPKHFHSA-N 460.538 3.155 0 40 JGAB CCOCCCN1C(=O)C2=C(N[C@H]1c1ccccc1)N(CCOC)C(=S)N[C@@H]2c1ccccc1 8877920 BUXSRUSCZFRVCZ-DHIUTWEWSA-N 480.634 3.333 0 40 JGAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccnc1 8886742 FUEJURUENAGVEU-AEFFLSMTSA-N 497.625 3.469 0 40 JGAB CN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 8981627 JTUZOCGMOMZOHM-UHFFFAOYSA-N 467.577 3.110 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1 8984089 LJLPEYPAHPFPKF-FOOJEKODSA-N 482.565 3.278 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1 8995056 ALCTVVAXGKAOTH-SANMLTNESA-N 490.560 3.351 0 40 JGAB Cc1ccc(Cn2c(-c3ccc(Br)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9281068 FMWXJRPECDSGSG-UHFFFAOYSA-N 478.350 3.473 0 40 JGAB O=C(CSc1nnc(-c2n[nH]c3ccccc23)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9335367 ARASMSOGZDSAGI-UHFFFAOYSA-N 484.563 3.128 0 40 JGAB CCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9415842 BIKKWYVCACEBGJ-HXUWFJFHSA-N 492.619 3.073 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)NC(=O)N[C@@H]1c1ccccc1 9496638 KUHVFIUZWNTSKP-ZUOKHONESA-N 481.530 3.147 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 9595197 AGMTVCPRZPIFCC-VXKWHMMOSA-N 467.635 3.274 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(F)c(Cl)c1 9674701 IJVBJITYFUUQGU-HZPDHXFCSA-N 480.681 3.174 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(Cl)c5)CC4)ncnc32)cc1 9851367 FIOOFAUIROPKBZ-UHFFFAOYSA-N 463.929 3.225 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCC[C@@H](C(F)(F)F)C1 9931488 FGPZJHNKSUEZNW-CYBMUJFWSA-N 468.457 3.072 0 40 JGAB Cc1cc(C)cc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974194 RZGDIBQFFNKYIO-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N1 10232363 CWMCKEBSXLIYNO-OAQYLSRUSA-N 477.521 3.313 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NC[C@@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O 10244247 GHOQODMKRYZLCV-HNNXBMFYSA-N 464.547 3.263 0 40 JGAB CNS(=O)(=O)c1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 10401511 XFADLHOIWFCNJI-MRXNPFEDSA-N 456.564 3.395 0 40 JGAB O=C(c1c(F)cccc1Cl)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665836 ISLHQQSDQSGGNZ-UHFFFAOYSA-N 455.856 3.105 0 40 JGAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2c(c1)OCCO2 11666243 GABTYQXCIUMFCR-UHFFFAOYSA-N 490.541 3.011 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)ccc1Cl 11691398 VDQIYELRFHMKMX-UHFFFAOYSA-N 462.940 3.065 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4F)c(C)cc3=O)n2)o1 12053440 LTHJUYBVFKRULY-UHFFFAOYSA-N 467.482 3.285 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)cc1C 12511960 VCPBWVRVOKFFQY-UHFFFAOYSA-N 456.593 3.298 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)CC2)cc1C 12553435 KPASRIAHPDQFOI-LJQANCHMSA-N 487.622 3.341 0 40 JGAB O=C(CN1C(=O)CCOc2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 12786383 ZEUVELAFHPVNGO-UHFFFAOYSA-N 469.494 3.381 0 40 JGAB COc1cccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)n2)c1 13083832 SYVRGLAZOYPQMH-MRXNPFEDSA-N 457.508 3.085 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 13164738 WYHNUMRURSHHIZ-HRFSGMKKSA-N 485.496 3.349 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C1=O 13165149 DMKLMPSEUSQZKR-NDEPHWFRSA-N 490.604 3.248 0 40 JGAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509202 HHMNCGMXHHDKKD-SANMLTNESA-N 487.560 3.285 0 40 JGAB CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCC(Cc4ccccc4)CC3)c2C(N)=O)CO1 13592891 PYLSKABZZOQXIV-UHFFFAOYSA-N 455.580 3.118 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1S(=O)(=O)NC(C)C 16575479 ZDYHQMPJPQHLRJ-UHFFFAOYSA-N 485.528 3.363 0 40 JGAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 19027239 MUAFGKYLQUQMBZ-MRXNPFEDSA-N 477.926 3.204 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 19941239 OZCJEFBIQTWOQT-JCYUZIAUSA-N 491.560 3.133 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20006801 ACAMNJSBEZZOSZ-QFIPXVFZSA-N 468.575 3.218 0 40 JGAB Cc1ccccc1[C@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1 20046897 NZDPQYNVBFLRTO-XMMPIXPASA-N 452.532 3.396 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SC)CC2)cc1OC 23110038 GHVNWYUAXVSRSR-UHFFFAOYSA-N 450.582 3.465 0 40 JGAB CCCn1c(=O)c2cc(F)ccc2n2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 23126668 FSTGLRYSHJGITI-UHFFFAOYSA-N 498.559 3.173 0 40 JGAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24277778 RHXSNRMMFXABLW-NRFANRHFSA-N 461.653 3.451 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1 26130409 WVCWNDIWHZJPCU-LJQANCHMSA-N 480.512 3.459 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1 32741135 JUYCMWFWSBFKFI-UHFFFAOYSA-N 479.602 3.274 0 40 JGAB Cc1cc(C(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 34894777 XZGULMDJLJQYNI-IBGZPJMESA-N 498.571 3.273 0 40 JGAB O=C(Nc1nnc(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1)C1CCC1 48984912 IVTFSXDDJOITBO-UHFFFAOYSA-N 452.005 3.371 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 57491241 KBIRQCDQPSIWCD-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N(CC)CC)c2)cc1 58156618 LCTVHLQEVRHJSZ-UHFFFAOYSA-N 457.552 3.487 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 61925467 RWCMOJQBQYUICK-UHFFFAOYSA-N 450.539 3.341 0 40 JGAB CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccnc3N3CCCCC3)CC2)cc1 67244854 SLMLNJOGLXDHMY-UHFFFAOYSA-N 470.639 3.351 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286071 MKIDHTDQIVNRNA-QFIPXVFZSA-N 474.483 3.097 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1 67673740 PHNKBZBVKIIFPE-UHFFFAOYSA-N 473.457 3.148 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)N3CCCN(Cc4ccc(C)cc4)CC3)CC2=O)cc1OC 70006577 WLNHKIXIAWIXRH-DEOSSOPVSA-N 479.621 3.138 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(OCC)cc2)c1C 71327053 PRZPSUTZAQCUMC-UHFFFAOYSA-N 451.483 3.053 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)cc1 77191032 AHCUKYZYNZGCOS-UHFFFAOYSA-N 480.468 3.245 0 40 JGAB O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1 79484418 MXSKWKNXESDLNX-UHFFFAOYSA-N 493.579 3.239 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 103118020 KXJBSFYDWPHKMC-FKBYEOEOSA-N 480.442 3.298 0 40 JGAB CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222885946 XTVSGLJLYLYOMM-GOSISDBHSA-N 460.546 3.346 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 223136870 ZUOUIZRYDQEPNR-CYBMUJFWSA-N 461.034 3.484 0 40 JGAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223285949 WZSKOPIOTUWHHP-RTWAWAEBSA-N 480.546 3.272 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223421929 SEJQJKOTWVXXQP-NRFANRHFSA-N 495.592 3.453 0 40 JGAB COc1cccc(-c2noc(CN(C)S(=O)(=O)c3cc(Br)ccc3OC)n2)c1 223545925 MQHDJIWKCHBWBI-UHFFFAOYSA-N 468.329 3.337 0 40 JGAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC 224443690 HYTXYJMGWAERPY-UHFFFAOYSA-N 454.917 3.262 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224752610 HDAULDZKKGPDNR-QFIPXVFZSA-N 495.592 3.310 0 40 JGAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 225109564 DIDMBABWZWLOQP-VQIMIIECSA-N 464.584 3.443 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225277175 SGDZWHPFKLNVCU-OAQYLSRUSA-N 498.020 3.433 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225726323 RQAUMFQZPLAOOX-HSZRJFAPSA-N 473.639 3.401 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260941511 OXWCLDAOYIQDNT-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408657209 GWNNJFDMELRTFG-KFMSBCHRSA-N 497.773 3.314 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccnnc3)Cc3ccccc31)N2Cc1cccnc1 643578511 XMEFLPXAUASWCC-RPBOFIJWSA-N 470.577 3.304 0 40 JGAB COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc(OC)c1OC 730276 KRRFGDDIQZKQCS-UHFFFAOYSA-N 474.535 3.345 0 40 JGAB O=C(OCCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 2654331 TWIMZFRJPJTDNM-UHFFFAOYSA-N 454.342 3.469 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1-c1cc(C)ccc1C 2724001 ZCBMHWPUQNNVPR-UHFFFAOYSA-N 484.578 3.487 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)NC1CCCC1 3513819 VEPISBBUCYQXLJ-QGZVFWFLSA-N 456.564 3.038 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1cc(=O)oc2c(C)c(C)ccc12 9129385 BMQBQGNIJUPJBJ-UHFFFAOYSA-N 471.531 3.096 0 40 JGAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O 9198857 HAURYXKEDJFCFX-INIZCTEOSA-N 470.576 3.033 0 40 JGAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)cc2s1 9204766 VVKDMASMXUTYAX-UHFFFAOYSA-N 486.619 3.478 0 40 JGAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9352279 PVTPILAAPCDYIZ-ACJLOTCBSA-N 474.564 3.063 0 40 JGAB O=C(NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9435284 XTEAAKQSLJDOPY-UHFFFAOYSA-N 450.973 3.062 0 40 JGAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9481763 FMHQHHIFUYNILD-UHFFFAOYSA-N 468.926 3.047 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)cc1 9492948 GLHCOPPPAUUAGZ-UHFFFAOYSA-N 489.528 3.476 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 9508639 USCQOBUMYISBFL-QFIPXVFZSA-N 491.617 3.071 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccnn1C1CCCC1 9727498 BPFSZUHHHATOAP-UHFFFAOYSA-N 467.599 3.205 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1Cl 9747140 CQCFLSGOPRBZTJ-CQSZACIVSA-N 455.989 3.090 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSc1nn2c(=O)c(-c3ccc(OC)cc3)nnc2s1 9808621 UXINULNEYWFKHC-UHFFFAOYSA-N 497.558 3.129 0 40 JGAB CCn1c(-c2ccc(Br)cc2)cnc1S[C@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 10085350 WLMJMCLTSYIFKZ-CJNGLKHVSA-N 486.457 3.459 0 40 JGAB Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)[nH]c2c1C 11726482 IKZQZXBHKATGCZ-UHFFFAOYSA-N 467.591 3.292 0 40 JGAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 11858367 DMWWENXGNYHYTI-UHFFFAOYSA-N 488.543 3.355 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 12389777 HDQYPHXZNFHSDI-QGZVFWFLSA-N 499.449 3.296 0 40 JGAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1 12473793 DWLIIBRXMWCWCP-OAQYLSRUSA-N 495.605 3.389 0 40 JGAB CCOC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497424 JCCVQMCIMQAQJV-IMIIHFCZSA-N 498.601 3.214 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(F)c2)NC(=S)N1c1ccc2c(c1)OCCO2 12553419 NMPXUNWHUGCHLV-QFIPXVFZSA-N 469.538 3.166 0 40 JGAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12556089 YCBFSERAQJVSOY-UHFFFAOYSA-N 462.984 3.335 0 40 JGAB C[C@@H]1CN(Cc2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)C[C@@H](C)O1 12727557 LUWYODLXBMECKY-HZPDHXFCSA-N 460.575 3.382 0 40 JGAB CCOC(=O)C1=C(COC(=O)CSc2cnc3ccccc3n2)NC(=O)N[C@@H]1c1ccc(C)o1 12741888 XLOBXIHKDRWSBH-OAQYLSRUSA-N 482.518 3.038 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccco1)C1CC1 12813328 JAYNCYGEVSLYFE-UHFFFAOYSA-N 461.584 3.456 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN([C@H](C(=O)NC3CC3)c3ccccc3)CC2)ccc1Br 12937837 ZOCYSGGZNWCIKH-NRFANRHFSA-N 492.439 3.084 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@@H](C)C2 12984068 NXJCHBZRWJQTJG-JBEBIEQOSA-N 469.563 3.374 0 40 JGAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21 13112631 RAKPFLPOAFNVNU-RUZDIDTESA-N 490.581 3.429 0 40 JGAB O=C(c1ccco1)N1CCN([C@H](c2ccccc2F)c2nnnn2Cc2ccc(F)cc2)CC1 13504851 JIRYXLKLHCSGGZ-JOCHJYFZSA-N 464.476 3.140 0 40 JGAB O=S1(=O)C[C@H]2N=C(SCc3cccc(Cl)c3)N(c3ccc4c(c3)OCCO4)[C@@H]2C1 13593057 SUDCNDZAYGUMLU-IAGOWNOFSA-N 450.969 3.386 0 40 JGAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(CCOc3ccccc3)CC2)C1 14129479 GVFXBSVRLGEXRS-OAQYLSRUSA-N 455.986 3.415 0 40 JGAB COc1cccc(-c2nc(COC(=O)c3ccc(CCNS(C)(=O)=O)cc3)cs2)c1OC 14201113 JDZAPYHQFZVRHB-UHFFFAOYSA-N 476.576 3.276 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 14257315 PILUTESSOCFXSV-XOYGFPHKSA-N 457.555 3.290 0 40 JGAB COCCn1cc(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 17041289 CLOAFMKNDOOUSZ-UHFFFAOYSA-N 485.588 3.052 0 40 JGAB Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)cc1 17042177 MERZSVITYBZIFZ-UHFFFAOYSA-N 458.971 3.384 0 40 JGAB COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 17300021 FVNNKBFCBJZFDR-RJGXRXQPSA-N 492.478 3.168 0 40 JGAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 17812270 MKNWGFWBONHCRH-UHFFFAOYSA-N 462.443 3.386 0 40 JGAB CCCc1cc(C(=O)OCC(=O)N(CCC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C 19136762 WYDYSHUCRXBCBW-UHFFFAOYSA-N 498.605 3.090 0 40 JGAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19220879 HCQQZEQULYWCSL-URXFXBBRSA-N 456.550 3.150 0 40 JGAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CN2CCOCC2)cc1 20025360 FRDWSBRBSQLYJH-OAQYLSRUSA-N 458.356 3.468 0 40 JGAB O=C(Cc1ccccc1)N[C@@H](N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl 20113735 DWGISBCDQKLHPH-GUXCAODWSA-N 454.785 3.323 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)o2)c1 20787968 AONUTTDQAAWBOA-HOTGVXAUSA-N 466.629 3.364 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(OC)cc1 21500537 VSELKGOPJKWOFQ-FYYLOGMGSA-N 464.518 3.224 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(OC)c(Cl)cc2OC)c1 22230263 OINCYRXBWAJRJQ-KRWDZBQOSA-N 468.959 3.466 0 40 JGAB C[C@@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)Nc1ccc2c(c1)OCO2 22454645 PUOPNELPYCMYJD-MRXNPFEDSA-N 494.577 3.413 0 40 JGAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CN1CCN(CC)CC1 22924791 RCTMGYCYZTYKDO-UHFFFAOYSA-N 461.584 3.185 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(C)oc2C)CC1 23137178 BAUMNMJRFFFCHY-UHFFFAOYSA-N 474.627 3.465 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 24606358 CZKIPSFJSJLCCV-XBXARRHUSA-N 459.637 3.006 0 40 JGAB Cc1c(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)cccc1-n1cnnn1 24755309 SLTZFERRNJWGKD-UHFFFAOYSA-N 485.957 3.358 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 25883627 UNVHXXWSSYGRRU-TVHGACNRSA-N 471.623 3.273 0 40 JGAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc(O)c2C1 33331791 INOLFGJCWAXAHF-UHFFFAOYSA-N 480.546 3.209 0 40 JGAB Cc1cccc(Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)s2)c1C 36408828 GEIUJFYSYFFALB-UHFFFAOYSA-N 476.672 3.050 0 40 JGAB COc1ccc([C@@H]2CC(O)=Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1OCC(N)=O 40283779 LZUYLHNSIJKGNZ-HNNXBMFYSA-N 453.426 3.311 0 40 JGAB CSc1ccc(N2C[C@@H](C(=O)Nc3ncccc3I)CC2=O)cc1 48236397 HEZHZJZHUHCJKJ-NSHDSACASA-N 453.305 3.400 0 40 JGAB COc1cccc(N2CCN(Cc3nc(N)nc(Nc4cc(Cl)ccc4OC)n3)CC2)c1 54146978 VDBAWIORPHUJSI-UHFFFAOYSA-N 455.950 3.190 0 40 JGAB COc1ccc([C@H](C)NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)cc1 57428336 JTXRQHDBKUXTJK-HNNXBMFYSA-N 451.914 3.430 0 40 JGAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(Br)cc(F)cc2Br)C1 62580927 AXDVXXMXUOJCSY-SECBINFHSA-N 473.158 3.315 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 62734737 HYMZGAAMWXPVHQ-QGZVFWFLSA-N 498.571 3.413 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 71326802 VHWYUNNJKCEDGE-NRFANRHFSA-N 481.530 3.101 0 40 JGAB Cc1cccc(NC(=O)N2CCC(C(=O)Nc3cnn(CC(=O)NC4CCCC4)c3)CC2)c1 71846683 RBEWSDWHYYJRSZ-UHFFFAOYSA-N 452.559 3.133 0 40 JGAB Cc1c(C(N)=O)sc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c1C(=O)OC(C)C 96288463 RZCDMGBZUJPSTL-UHFFFAOYSA-N 479.002 3.135 0 40 JGAB C[C@H](NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 104571045 SGAJXODQSFLBBT-FDDCHVKYSA-N 456.498 3.315 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222595710 XJCCNXLDCZPCNG-KRWDZBQOSA-N 466.987 3.417 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222845264 HFCIWROHDPAZLP-UHFFFAOYSA-N 487.651 3.247 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224127163 YNOLIINMWNDWFL-JOCHJYFZSA-N 459.612 3.176 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccccc1C(F)(F)F)S(C)(=O)=O 224782161 QGMJQQFFESYBFM-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB Cc1cc(N(CCCC(=O)NCCOc2ccccc2)S(C)(=O)=O)ccc1Br 224787358 GMQQTKHTYFFURC-UHFFFAOYSA-N 469.401 3.499 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225064705 CQXROGJEQPOWJD-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225110593 NULKWBTYPOHOGI-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225182296 SYSYBGWJJPMRBG-ZWKOTPCHSA-N 480.030 3.438 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225592607 NZKNPXYQAXFHCX-SFHVURJKSA-N 495.592 3.453 0 40 JGAB COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225662501 IXGQMTBFWBWJID-FQEVSTJZSA-N 489.638 3.183 0 40 JGAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)Cc4ccc(N(C)S(C)(=O)=O)cc4)cc32)cc1 225975240 OLBVMKNGAVCYCV-UHFFFAOYSA-N 493.585 3.475 0 40 JGAB CNC(=O)c1cc(C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)C2)nc(C)n1 257233973 GROHCHLWCUELFH-IBGZPJMESA-N 461.541 3.364 0 40 JGAB O=C1CO[C@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1c1ccc(F)cc1 257275838 NRDMKHRCIMKGOH-SANMLTNESA-N 452.526 3.200 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 260740094 LIJPGRZGKYSOSU-HSZRJFAPSA-N 452.532 3.010 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 260876882 BPWCUQDRKPMHPC-RBUKOAKNSA-N 491.629 3.486 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccccc1Br 408597327 UZCHHBRPFCCBTI-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)c1 408667236 SCZZEXRLPKKPAU-NFHUAXAMSA-N 478.501 3.201 0 40 JGAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC 409140228 GRDZDQJVLAQDQC-XNTDXEJSSA-N 488.356 3.472 0 40 JGAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O[C@@H](C)C(=O)O 409220838 GOTHHRYKSKKBAZ-NJPLLEPOSA-N 474.466 3.361 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCCn3ccnc3C)cc2)C[C@@](O)(COc2ccccc2)C1 585271765 CIBDKTWZOQHLEF-NDEPHWFRSA-N 492.620 3.135 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CCN(C)C)C2)cc(C)c1Cl 585286674 HMBOHVSKWIZCLD-SANMLTNESA-N 494.076 3.270 0 40 JGAB CO[C@H](C)C(=O)O[C@H](C)C(=O)Oc1c(I)cc(Cl)c2cccnc12 725384179 PYXMOZPQDIRANW-RKDXNWHRSA-N 463.655 3.365 0 40 JGAB Cn1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1=NC(=O)N[C@@H]1C[C@H]1Cc1ccccc1 1665315375 UVQOZACYDRFEIN-RTBURBONSA-N 454.575 3.104 0 40 JGAB COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)Cc3n[nH]c(N)n3)CCCCC2)cc1 720208 CCNMYXIHUDYSEC-UHFFFAOYSA-N 462.554 3.308 0 40 JGAB Cc1ccc(C)c(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5NC(=S)N4C3=O)CC2)c1 2966786 BSDYWNORRVVMCE-HXUWFJFHSA-N 461.591 3.100 0 40 JGAB Cc1cccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5NC(=S)N4C3=O)CC2)c1C 2966791 ITTCTMSUZLGKJA-HXUWFJFHSA-N 461.591 3.100 0 40 JGAB CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2)CC1 6288044 UXLISIWUJIUYKM-UHFFFAOYSA-N 480.375 3.170 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1 8635368 CWTSROSJAIQJMJ-IMSXRSKXSA-N 460.578 3.469 0 40 JGAB biogenic,in-vitro COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1O 8693967 SYEKYAHDDUOATG-DHZHZOJOSA-N 488.562 3.079 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2I)cc1 8883800 VEWWXMIIIOLEOV-KRWDZBQOSA-N 470.332 3.391 0 40 JGAB CCc1ccc(S(=O)(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)cc1 9119219 QKQALIMKMCYWQQ-UHFFFAOYSA-N 457.571 3.308 0 40 JGAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9217090 YOODMZSOKPBCNH-UHFFFAOYSA-N 474.539 3.391 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 9265095 KGRUNHHQEJUSSY-GOSISDBHSA-N 494.621 3.356 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1c2ccccc2OC[C@@H]1c1ccccc1 9376606 AKNASTQLZMGIQD-XMMPIXPASA-N 493.585 3.286 0 40 JGAB COc1ccc(-c2c(-c3ccc(OCCN4CCC(C(N)=O)CC4)cc3O)n[nH]c2C)cc1OC 9410906 LPPUETFXOQEYKE-UHFFFAOYSA-N 480.565 3.351 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(CN4CCCC4)cc3)CC2=O)cc1OC 9451328 UGSIEDMXMSGUAR-NRFANRHFSA-N 451.567 3.329 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1 9465950 YCZZEDJGCYCMDH-YWZLYKJASA-N 482.002 3.279 0 40 JGAB Cc1oc2cc(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 9531628 JYQYUHYVGKKLOG-KRWDZBQOSA-N 475.950 3.446 0 40 JGAB COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1OC 9616071 FUBJMSITDCYUMI-UHFFFAOYSA-N 463.534 3.176 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1 9662086 PEHKDBPDDWZNJA-QFIPXVFZSA-N 484.516 3.284 0 40 JGAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1ccc(Cl)cc1 9716355 MJLAWBDJVCKYFX-UHFFFAOYSA-N 491.979 3.493 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)Nc1ccc2c(c1)OC(F)(F)O2 9872058 WQTRYNABSJZSQB-UHFFFAOYSA-N 471.507 3.309 0 40 JGAB Cn1cccc1C(=O)NC(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 9960800 HRFHUXLJMIXKLM-UHFFFAOYSA-N 493.520 3.004 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)cc1 9973813 PPLOEDOAQFUEGQ-CQSZACIVSA-N 453.358 3.497 0 40 JGAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCC(=O)N1CCN(c2ccccc2)CC1 9987047 XDFFULKGHONUPH-UHFFFAOYSA-N 471.966 3.177 0 40 JGAB Cc1cc(C)c2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1 10187110 BICATAXCRXUHQW-SFHVURJKSA-N 490.676 3.477 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)sc2c1 10218930 ZAOCRMTUFLQCBS-UHFFFAOYSA-N 456.542 3.032 0 40 JGAB COc1ccc(-n2c(S[C@H](C)C(=O)NC(=O)NC3CC3)nnc2[C@@H](C)N2CCCCC2)cc1 10398872 HETOMKHRLBXQOD-HZPDHXFCSA-N 472.615 3.292 0 40 JGAB Cc1cc(=O)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)nn1-c1ccccc1Cl 10901088 XWSWZMBWDVEDDW-UHFFFAOYSA-N 452.942 3.303 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 12412430 WDRIKOCCPGAYSG-FJWZAKCXSA-N 473.554 3.288 0 40 JGAB O=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)N1CCN(c2ccccc2F)CC1 12415931 QOEBRZVHWOGEGA-UHFFFAOYSA-N 484.475 3.486 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 12497529 KVZJZJYOCXJZBP-VKDGWMQASA-N 450.491 3.406 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4F)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 12497851 NZMSDFCXJRXTFS-IZZGNVEXSA-N 486.565 3.339 0 40 JGAB CCCn1c(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 12627591 RJZNMNFNJFLUQH-UHFFFAOYSA-N 460.556 3.201 0 40 JGAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc12 12763408 KJWXZYZWDLHFBP-UHFFFAOYSA-N 473.407 3.397 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccccc3I)ccc21 12766022 XGWDZYPLSQPZMZ-UHFFFAOYSA-N 456.305 3.256 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(F)c(F)cc1Cl 12766916 SFKQXRLYLLBWLP-UHFFFAOYSA-N 460.886 3.290 0 40 JGAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)C1=O 12807951 DZUJNSPULZEMRO-NFBKMPQASA-N 452.511 3.065 0 40 JGAB O=C(CN1c2ccccc2N(CC(=O)N2CCCCCCC2)S1(=O)=O)N1CCCCCCC1 12943620 GSDXGGIRJDCGAR-UHFFFAOYSA-N 476.643 3.143 0 40 JGAB COc1ccc([C@@H](CNC(=O)CSc2nnnn2-c2cccc(F)c2)N2CCCCC2)cc1 12976028 DWFSSXGFPLSPPZ-OAQYLSRUSA-N 470.574 3.246 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)CC1 13040014 QSXOUKRLEWVGKE-UHFFFAOYSA-N 496.555 3.483 0 40 JGAB COc1ccc(CN(C[C@H]2CCCO2)C(=O)CN2C(=O)[C@@H](C)Oc3ccc(C)cc32)cc1OC 13083030 OLJLWZLGVAGWBA-UYAOXDASSA-N 468.550 3.334 0 40 JGAB O=C(CSc1nncn1-c1cccc(Cl)c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13398122 UYNJSDLHISBTRA-GOSISDBHSA-N 455.927 3.306 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503116 SYVUQCUQCJLQTM-HXUWFJFHSA-N 481.615 3.032 0 40 JGAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3)CC2)cc(OC)c1OC 13504044 LWCUWZJPHPBTMQ-JOCHJYFZSA-N 466.586 3.366 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl 13567126 ZEZGOGVHWSUQKO-MRXNPFEDSA-N 480.970 3.185 0 40 JGAB CCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 13811065 QSOKTVPORHTWNV-GJZGRUSLSA-N 476.620 3.441 0 40 JGAB O=C1C[C@@H](C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CN1Cc1ccccc1Cl 14160580 VFFFSFIBSMQZOS-QGZVFWFLSA-N 452.942 3.195 0 40 JGAB Nn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC(=O)NCCC1=CCCCC1 14199908 SWUJYTMJCXZGAP-UHFFFAOYSA-N 464.979 3.033 0 40 JGAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@@H]1c1ccco1 19818108 USOKDXWCFCIGTB-XZOQPEGZSA-N 472.545 3.003 0 40 JGAB O=C(c1cccnc1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 19819127 LIOZFVDCSUADLF-UHFFFAOYSA-N 451.504 3.247 0 40 JGAB CC(C)Cc1nc2sc3c(N4CCN(CCO)CC4)ncnc3c2c2c1COC(C)(C)C2 20357957 VIUJPZRZPSDFEG-UHFFFAOYSA-N 455.628 3.404 0 40 JGAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccc3c(c2)OCO3)s1 20414491 GNKXDPDDXAUJJS-UHFFFAOYSA-N 486.980 3.374 0 40 JGAB C[C@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 20611390 LXOAZBFYBWVYIT-ZBLYBZFDSA-N 493.007 3.185 0 40 JGAB biogenic O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 22229022 IHJKPUHJJZHAHL-UHFFFAOYSA-N 484.405 3.465 0 40 JGAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCN(Cc2ccccc2)CC1 24608069 GGTJHYIDARBACX-UHFFFAOYSA-N 465.550 3.346 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c(OC)c1 30625567 CZWHTEZWMOBRCZ-UZLBHIALSA-N 454.523 3.438 0 40 JGAB O=C([C@@H]1CN(Cc2csc(COc3ccc(F)cc3)n2)c2ccccc2O1)N1CCOCC1 32805933 RUHFNVASARWUEM-QFIPXVFZSA-N 469.538 3.488 0 40 JGAB CCN(C(=O)c1cc(C)c(OCc2cccnc2)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32926056 VLYIAIQKXVUNDK-UHFFFAOYSA-N 499.571 3.425 0 40 JGAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 33936734 XJQWLLABMKRGSC-PXDATVDWSA-N 470.577 3.458 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@@H]3C2=O)cc1 34721739 HXFHKRCYRGMGFS-QPXQOZNCSA-N 466.335 3.189 0 40 JGAB biogenic O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)Nc1ccc2c(c1)OCCO2 35425131 WGPRMHTUHAFQMC-UHFFFAOYSA-N 469.457 3.246 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 36844993 MYDNXPVCBARSIW-UHFFFAOYSA-N 454.907 3.305 0 40 JGAB COCc1nn2c(ncc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(F)cc1 40397180 VVJZVPVXVVSOAM-UHFFFAOYSA-N 473.464 3.146 0 40 JGAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 62274234 BXOMQFORJVQXJE-DEOSSOPVSA-N 487.622 3.240 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1c(-c3ccc(Cl)cc3)nc(C)c(CCO)c1=O)CCO2 67300618 KVOMABJWEQLYQC-UHFFFAOYSA-N 453.926 3.141 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)Nc4ccc(N5CCCC5)nc4)CC3)n2)cc1 69966872 QEJMFPMLPMVNED-UHFFFAOYSA-N 463.542 3.090 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 104748353 QEOMRWKEXHZROG-NWZZKEMCSA-N 468.591 3.099 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223032258 NFTVXLIKONSDEU-OAQYLSRUSA-N 480.030 3.276 0 40 JGAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3cccc(OC)c3)no2)ccc1Cl 223624657 FNVCSRHDMWQLNO-UHFFFAOYSA-N 451.888 3.006 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224194851 JJZOXXXOJVSEAE-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224305925 SXLBHUCHIQFDPI-SFHVURJKSA-N 467.541 3.391 0 40 JGAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1 224709727 DMHLJZBDJIDFLP-UHFFFAOYSA-N 497.592 3.170 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccc2c(c1)OCCO2 224817280 QMQRDLAZQSYGDD-UHFFFAOYSA-N 482.558 3.233 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCCC1 224851683 FSCCKWZNNGMFGJ-IBGZPJMESA-N 459.612 3.152 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225705723 YERNQKBVFAQCJO-QFIPXVFZSA-N 459.612 3.093 0 40 JGAB C[C@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014704 MLOHFSMVAUPEBD-ROUUACIJSA-N 498.653 3.053 0 40 JGAB CN1CCN(c2ccc(NC(=O)c3cc([C@H]4CCN(C(=O)c5ccc(F)cc5)C4)n[nH]3)cc2)CC1 257223350 DWYIKLSFQBCSOM-IBGZPJMESA-N 476.556 3.183 0 40 JGAB Cc1nccn1Cc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)c1 257295679 QZKWQMJKBNJRCQ-HHHXNRCGSA-N 470.577 3.287 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1 260934949 NROOKPNNMARUGR-QGZVFWFLSA-N 472.563 3.207 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1 408596680 XLGNRBLWEDPBJB-UHFFFAOYSA-N 486.521 3.383 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 408597156 XPIBPUBHPZIEKA-OAHLLOKOSA-N 469.567 3.363 0 40 JGAB CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408684595 PFLUZNCBTHZIQE-LKFSEITCSA-N 458.558 3.198 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1OCC 408739451 WIABURQPBVFQPK-PZHBDVNGSA-N 466.534 3.336 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)c4ccc5c(c4)CCCC(=O)N5)CC3)cc2NC1=O 589511235 PKNMVMBJXMJXAL-HNNXBMFYSA-N 461.518 3.416 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1=O 643557438 VUKPFNIDQWJPTK-MHZLTWQESA-N 480.609 3.430 0 40 JGAB COc1cc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)cc2c1OCO2 643584804 TUZKFLJCOAWNQH-UHFFFAOYSA-N 490.556 3.443 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)cc1 665441 OQVWJMGBHSVSLX-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(C)cc1 783592 GLZVBBRGSCNORI-UHFFFAOYSA-N 462.593 3.428 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 785514 GGYQGYKWCREHNK-UHFFFAOYSA-N 474.579 3.001 0 40 JGAB Cn1c(SCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 1805044 GPFPSYCBGSQWIW-UHFFFAOYSA-N 492.648 3.032 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)n2)cc1OC 2699253 FCUOLHNHUCWFNY-UHFFFAOYSA-N 475.548 3.071 0 40 JGAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1CCOCC1 3314157 ANUYMHLOZNDJRG-UHFFFAOYSA-N 474.579 3.109 0 40 JGAB O=C(NN1CCOCC1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3314373 BTVGNZHDAQDKMB-UHFFFAOYSA-N 463.865 3.137 0 40 JGAB CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 3319958 VHLMDZNXWXRFBN-UHFFFAOYSA-N 452.960 3.090 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1 3445388 NSKMYLYERKQUAI-UHFFFAOYSA-N 475.954 3.431 0 40 JGAB Cn1c(=O)c2c(nc(NCCSc3ccc(Cl)cc3)n2Cc2ccccc2)n(C)c1=O 3766880 KGMCZGIHYSTWIK-UHFFFAOYSA-N 455.971 3.340 0 40 JGAB O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@@H]12 3839510 YMZAXBLHLKHQNI-ICSRJNTNSA-N 471.535 3.068 0 40 JGAB biogenic,in-vitro CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)NC5CCCCC5)CO[C@H]34)n2)cc1 5399036 VLEJPORIPXEERI-WBADGQHESA-N 467.570 3.215 0 40 JGAB biogenic,in-vitro COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1 6242526 DDXXQVYZCUXYAT-FGGAIWKESA-N 498.988 3.087 0 40 JGAB CCOc1cc([C@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 8438633 LXGWMJCOSREDKC-DEJKCJRPSA-N 464.555 3.229 0 40 JGAB O=C(CSc1nc2ccccc2s1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8719517 MEKKKZHBTZTNJX-UHFFFAOYSA-N 465.597 3.451 0 40 JGAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)C1=O 8750539 XGMMUKOOOBPBOU-VWLOTQADSA-N 450.539 3.355 0 40 JGAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 8752598 TWLVZTWDBIHBTR-UHFFFAOYSA-N 464.469 3.038 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1 8880696 OTNXWEZVKZLGKO-VXKWHMMOSA-N 476.533 3.012 0 40 JGAB CC(=O)[C@@H](NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C 9116146 OZPYORDLKMGSHW-QFIPXVFZSA-N 474.579 3.299 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccc1 9184345 CHKRSOGVBMLJEQ-XQFWAAQXSA-N 489.613 3.074 0 40 JGAB COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)s2)cc1OC 9190969 WHMICEFVUKRSIX-KRWDZBQOSA-N 484.553 3.315 0 40 JGAB CCOc1ccc(NC(=O)Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2CC)cc1 9263088 UQSRTDXZUHNTTK-UHFFFAOYSA-N 464.551 3.407 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9284571 GVWWNKZAEMZJEE-QHCPKHFHSA-N 485.588 3.258 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1OCCOc1ccccc1 9632117 QELPYGVULUDBBW-UHFFFAOYSA-N 482.558 3.418 0 40 JGAB CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 9644299 HFBWYRQBMVVSMV-UHFFFAOYSA-N 469.485 3.104 0 40 JGAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(Br)s2)c2ccccc2O1)N1CCCCC1 9753757 IKZGTNIIACGHMP-HNNXBMFYSA-N 471.398 3.479 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(-c3nnc4n3CCCCC4)cc1)C2=O 9794974 OASFEMLLIAAIDZ-FYSMJZIKSA-N 450.543 3.111 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC(c1ccccc1)c1ccccc1 9795185 UKVFVQBHAWORIQ-UHFFFAOYSA-N 480.586 3.278 0 40 JGAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)[C@H](c3ccco3)C2)cc1 9863256 DBORYMMAJXOEET-HKUYNNGSSA-N 452.540 3.224 0 40 JGAB COCCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C 9944424 CHOPUVRRHCDFLY-AWEZNQCLSA-N 465.645 3.259 0 40 JGAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9951654 GWMQHZXNSMLSSR-UHFFFAOYSA-N 482.587 3.097 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(C)cc1 9969294 NZQWSONHJOZQOD-IBGZPJMESA-N 466.918 3.433 0 40 JGAB Cc1ccc(C)c2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12 10187113 IZWOQZLOFUWRDR-QGZVFWFLSA-N 490.676 3.477 0 40 JGAB Cc1ccc(N(CCC(=O)NCc2ccc(N3CCOCC3)nc2)S(=O)(=O)c2ccccc2)cc1 10718761 SFEWMTCXMXHNRI-UHFFFAOYSA-N 494.617 3.128 0 40 JGAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 11215430 MZPWEGKDKWUVKD-UHFFFAOYSA-N 470.528 3.375 0 40 JGAB COc1ccc(OC)c([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN(C)C)c1 11614488 FEXBUBADTLTLRC-QFIPXVFZSA-N 452.507 3.316 0 40 JGAB CC(C)c1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(O)c(C(C)C)c1 12621111 YOCSNRFTZHLEBB-UHFFFAOYSA-N 488.606 3.329 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC2CCCC2)cc1 12701819 XNANQUHROJWDFM-QGZVFWFLSA-N 457.600 3.253 0 40 JGAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC 12712906 WUQILMWXGHLPNV-IVZQSRNASA-N 452.559 3.468 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1 12934592 CBWRRWIYIMGEIA-FCHUYYIVSA-N 458.580 3.287 0 40 JGAB COc1ccc(Br)cc1/C=C/C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 12994948 HTMXXQAMZMRGKV-XNWCZRBMSA-N 476.346 3.393 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1ccc(F)cc1 13013503 DPAMWQIGGRUVPE-INIZCTEOSA-N 466.531 3.040 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024672 BDDXGIOUDDBBTP-JOCHJYFZSA-N 455.534 3.092 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12 13085732 FIRNHPDGVOQFHJ-IRXDYDNUSA-N 480.594 3.475 0 40 JGAB Cc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)cc1 13086338 KXDHXJDFJCBRNO-HHHXNRCGSA-N 474.536 3.252 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508919 DPGRJAUEBQCLRU-RUZDIDTESA-N 475.524 3.416 0 40 JGAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 13945742 BBVGVIYBCPQGME-UHFFFAOYSA-N 459.568 3.214 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(CN2CCCC2=O)c1 14068591 QNUCCNOMGCOYFO-UHFFFAOYSA-N 471.579 3.245 0 40 JGAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 15981411 INDLGBAAORKQJO-UHFFFAOYSA-N 485.031 3.281 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc(=O)oc2cc(C)ccc12 16051050 LRPAYLRIZCULCD-SFHVURJKSA-N 479.551 3.384 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 17823121 OUWMLJVYWZVGNW-UGKGYDQZSA-N 457.596 3.175 0 40 JGAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 19934367 DOPZTFYTCKVDTN-UHFFFAOYSA-N 495.395 3.416 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCCC[C@H]1C 21348291 VVJAHYTWUYRLSN-OPYAIIAOSA-N 450.601 3.410 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)CC2)cc1C 21677389 USTNDVXHDCZPJD-IBGZPJMESA-N 458.580 3.299 0 40 JGAB CCn1c(=O)c(C(=O)CSc2nc(C)c(C)n2CC(C)C)c(N)n(Cc2ccccc2)c1=O 22111987 XXAZPLPGDWWYGM-UHFFFAOYSA-N 469.611 3.105 0 40 JGAB COc1cc(C(=O)NCc2ccco2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254358 BECUHXSKZCJCHJ-UHFFFAOYSA-N 462.499 3.332 0 40 JGAB Cc1c(-c2ccccc2)sc(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1C(=O)N1CCCCC1 22279784 QPMMFGVLGNHSAC-UHFFFAOYSA-N 490.589 3.432 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc2c(c1)OCO2 23108978 VXTCUCMUYPYRPX-UHFFFAOYSA-N 465.491 3.081 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)CC1 26110686 ZVJANOAATFRJKF-INIZCTEOSA-N 491.437 3.337 0 40 JGAB COc1ccc(C(=O)N2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)cc1 29118299 FLKKGWJKJONXBQ-UHFFFAOYSA-N 459.340 3.405 0 40 JGAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN(Cc3nc(-c4ccccc4C)no3)CC2)cc1 32372753 LUEPQCQMAWQWFZ-UHFFFAOYSA-N 489.605 3.371 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 32741341 ZVVXPYMZKRTGNN-CPJLOUKISA-N 451.571 3.242 0 40 JGAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1F 33063881 MUBDKPLIMDUYRP-UHFFFAOYSA-N 485.493 3.139 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 35379944 ILWKYDRSLWBQDK-UHFFFAOYSA-N 492.601 3.025 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(C)(C)C)cc2)C(=O)N3)cc1 35445341 AKQPNWONTLRXPP-UHFFFAOYSA-N 497.617 3.261 0 40 JGAB Cc1cc(C)n(C(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 35462689 VHCVKFKMYCGJBB-UHFFFAOYSA-N 465.000 3.414 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 35806868 UJDWMJUPHRWHSD-VWPKTGOWSA-N 469.623 3.074 0 40 JGAB biogenic CC(C)N1C(=O)c2ccc(C(=O)Nc3ccc(I)cc3)cc2S1(=O)=O 40153484 VRYBRRVDEZWEFF-UHFFFAOYSA-N 470.288 3.096 0 40 JGAB CCN(CC)C(=O)c1ccc(OCc2c(OC)c(OC)c(OC)c3c2C(=O)OC3)c(OC)c1 41107904 ZFQBMYIOSZBPFX-UHFFFAOYSA-N 459.495 3.452 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(Cl)c1 44844131 UKZLLTOIMNBRFZ-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB CC(C)CN(CC(C)C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337103 FWZCJMPHSPAPSG-UHFFFAOYSA-N 496.077 3.339 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)N2CCOCC2)cc1 70013594 DDVXMRKWWKBEHT-JOCHJYFZSA-N 475.549 3.349 0 40 JGAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H]1CCCN(Cc2ccccc2)C1 72274774 XVRWNAKRITXEIE-GMAHTHKFSA-N 482.650 3.312 0 40 JGAB COc1cc(C(=O)COC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc(OC)c1OC 98086781 RUTQEWZYTOFGJY-QLJPJBMISA-N 457.405 3.256 0 40 JGAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O 101175873 FLCCNUYNBCEBCN-DJOCIPSHSA-N 488.587 3.148 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 103769460 SHMSXFRUEVVGKA-WBVHZDCISA-N 476.714 3.400 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 216384028 SZTSVAGOMYFEER-UHFFFAOYSA-N 477.384 3.026 0 40 JGAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1 223733027 OIPWPBTYBOTVSH-VXKWHMMOSA-N 464.547 3.496 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224696846 OKZXSECAWNTCOO-NRFANRHFSA-N 473.639 3.485 0 40 JGAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1 224938906 KETODOBJOSOZHD-UHFFFAOYSA-N 479.447 3.453 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225143617 XFBHRSUANAIXSG-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3cccc(Cl)c3)CC[C@@H]2Oc2ccccc2)CC1 257331127 XRMWRDYYQNAWJW-URXFXBBRSA-N 470.013 3.343 0 40 JGAB COc1ccc(OC)c(-c2cc(C(=O)N3[C@@H]4CN(C(C)=O)[C@@H]5CCCC[C@H]3[C@]5(C)C4)[nH]n2)c1 257331474 XSZZCJCAYWEXCH-VZYCYIEDSA-N 452.555 3.488 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260774455 XJHHOWCHSZWOIH-HXUWFJFHSA-N 489.638 3.102 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2)cc1 260888340 AKQRDAIVZAXNCK-NRFANRHFSA-N 482.558 3.237 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)c1 408583559 IIGBOIZWJXCTFR-SFHVURJKSA-N 460.596 3.242 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)CC1=O 408662928 NAGYPWICRIPJDF-AQWIKTBWSA-N 474.513 3.355 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)CC1=O 408664064 NNYBLUBBXIAKQM-OUYLIRNVSA-N 498.535 3.211 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1 409300004 WPHBRBVMCDCUTC-FGZHOGPDSA-N 475.453 3.028 0 40 JGAB O=C(Nc1ccc(I)cc1)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 409331420 CISHJPSKHZJNIW-UHFFFAOYSA-N 470.226 3.134 0 40 JGAB COc1c2c(c(Br)c3c1[C@@H](CC(=O)NCc1ccc4c(c1)OCO4)N(C)CC3)OCO2 1547138511 BOYPFJCISRJDCN-CQSZACIVSA-N 491.338 3.151 0 40 JGAB biogenic COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883296 JQSRNWOQUJXURZ-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 1093541 VMOGUPGPCKMYND-KRWDZBQOSA-N 457.379 3.480 0 40 JGAB COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2128959 VAKWXRBCJHZGNB-OAQYLSRUSA-N 464.474 3.042 0 40 JGAB biogenic O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(c2ccccc2F)CC1 2641410 RTRFGPMVLXHEKC-QFIPXVFZSA-N 485.606 3.352 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)sc2c1CC[C@@H](C)C2 3309465 YUZQUUVWBYKBMX-KGLIPLIRSA-N 497.573 3.481 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 3421988 UQLVYFREEIDWET-UHFFFAOYSA-N 498.932 3.063 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6501391 LJMSLXMLMBSTJR-LJQANCHMSA-N 454.531 3.091 0 40 JGAB Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2ccccc2)s1 6549756 ZPDZGHXNLMPKAM-UHFFFAOYSA-N 465.564 3.088 0 40 JGAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC[C@@H]1CCCO1 6577128 CEPBTCZQUHAZGM-KRWDZBQOSA-N 495.630 3.388 0 40 JGAB CCCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1 8612553 WZVJKWNHFKCWOU-IBGZPJMESA-N 477.579 3.331 0 40 JGAB COc1ccc(CC(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 8670999 VVZQCXKAVKYBBY-UHFFFAOYSA-N 480.586 3.164 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1 8684463 QBPNSDCPKQNHCZ-UHFFFAOYSA-N 455.521 3.349 0 40 JGAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 8832280 VUONTHIWNMWXJS-UHFFFAOYSA-N 464.135 3.120 0 40 JGAB O=C(COc1ccc(Br)cc1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 8868481 VHSWOMYZGVZWLB-QGZVFWFLSA-N 456.333 3.183 0 40 JGAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 9335864 ZDUCLNVWHVKUEU-INIZCTEOSA-N 477.970 3.176 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1)N1CCN(c2ccc(O)cc2)CC1 9339019 UESMNNNYVJPJAL-UHFFFAOYSA-N 475.954 3.080 0 40 JGAB CC(C)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9429138 JTSKRTIWWUSERX-UGCAPWQASA-N 496.405 3.458 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9465207 SHUDFDYPZTVATA-UHFFFAOYSA-N 459.502 3.401 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccccc2)CC1 9467690 CWFPEBMZLBTNTM-UHFFFAOYSA-N 456.612 3.255 0 40 JGAB CN1C(=O)N(C)[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)[C@H]1NC(=O)NC12CC3CC(CC(C3)C1)C2 9498153 GFQQGQJHXRXVBO-GOWHDFIISA-N 498.672 3.172 0 40 JGAB Cc1ccccc1CNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 9515586 SRSBIXLIPIHZPW-HXUWFJFHSA-N 450.564 3.347 0 40 JGAB Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(C3CCCCC3)nc2n(C)c1=O 9517457 CGMVBRZVKDLLDG-UHFFFAOYSA-N 479.606 3.146 0 40 JGAB Cc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccccc1 9544963 OOJUAROQELMQGK-UHFFFAOYSA-N 452.532 3.474 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9581418 HUGFNDKPFJBUBR-UHFFFAOYSA-N 453.564 3.284 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2c1 9644942 PMNVAMGXGCGRTA-OAQYLSRUSA-N 486.594 3.131 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)c3ccc(CC(N)=O)s3)n2C[C@H]2CCCO2)cc1 9666565 INIODGPORPQJBZ-MRXNPFEDSA-N 472.592 3.197 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9721806 MHZMEBXFRSTYJR-UHFFFAOYSA-N 491.617 3.026 0 40 JGAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c2c1C 9765147 NSQNQDAQSLHNNK-UHFFFAOYSA-N 495.678 3.296 0 40 JGAB CCOC(=O)COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OC 9805415 YJDMGBMRDGTEIN-NRFANRHFSA-N 455.536 3.069 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(C)cc(C)c5)CC4)ncnc32)cc1 9851288 MPLKUBYFVYMSOU-UHFFFAOYSA-N 457.538 3.188 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)cc1 10385198 KJBDCNXTMZATHP-UHFFFAOYSA-N 476.461 3.185 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1F 12551683 JJJMWZPUTLRYBP-NRFANRHFSA-N 474.533 3.005 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1 12554669 PTKDYFQVNCIHCJ-UHFFFAOYSA-N 476.687 3.456 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1OCc1c(C)noc1C 12584146 VQGVKMPUORIAAU-VQHVLOKHSA-N 465.506 3.470 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)C(=O)NC1CCCC1)c1cnc2ccccc2c1 12641174 KORVOKAIPLKVCD-DEOSSOPVSA-N 474.561 3.131 0 40 JGAB CCCn1c(=O)n(CC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c2ccccc21 12641840 WVZNEEJPBHHQTI-UHFFFAOYSA-N 482.581 3.486 0 40 JGAB CCCCOc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 12944737 JGYLOZDHLHXCFF-UHFFFAOYSA-N 459.568 3.004 0 40 JGAB CCOc1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1OCC(=O)N1CCCCC1 13018564 PCBNOXWIJCVJSI-UHFFFAOYSA-N 475.929 3.321 0 40 JGAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 13127924 PEMYPRSQIKVPMW-LJQANCHMSA-N 463.607 3.229 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509038 LJWQQGNHFHNQBQ-DEOSSOPVSA-N 479.487 3.247 0 40 JGAB Cc1cc(C)n2nc(CC(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc2n1 13606919 KXFIPFSDTPYMEZ-UHFFFAOYSA-N 476.531 3.496 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nc(C)cs1 13629559 DIAKWRLKJIMKDM-OGWOLHLISA-N 496.630 3.161 0 40 JGAB O=C([C@@H]1Cc2ccccc2S1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14077249 FLKQHZSGKCXAQD-FQEVSTJZSA-N 452.967 3.252 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2 14198976 YIXZWLKVIDSAJX-UHFFFAOYSA-N 483.878 3.476 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 15608939 DYMAMMLDLODHAF-KRWDZBQOSA-N 473.595 3.263 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CCC[C@H](CNS(=O)(=O)c3ccc(C)cc3)C2)cc1 16310342 MREOSDSOLHKQFJ-PMACEKPBSA-N 450.626 3.367 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cn1nc(-c2cccnc2)n(C2CC2)c1=S 16875558 LZVBOPWVJRLDOO-IBGZPJMESA-N 487.655 3.073 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 19604052 FYCYZXIMILMRPH-UHFFFAOYSA-N 474.608 3.416 0 40 JGAB O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 19942449 LBJQQIQQIOXJGC-UHFFFAOYSA-N 456.593 3.352 0 40 JGAB COc1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(OC)cc1Cl 20481783 LORCMWYKLOCWEN-KRWDZBQOSA-N 461.323 3.176 0 40 JGAB CN(C(=O)COC(=O)CCN1C(=O)c2ccccc2C1=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 21713333 FYTLSWYEDFIKFG-AREMUKBSSA-N 496.947 3.366 0 40 JGAB CC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)C1=O 21790394 PKLISPGFAYQZGQ-QFIPXVFZSA-N 484.574 3.130 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 21927748 SIOWJPOBAJQYIM-IBGZPJMESA-N 489.585 3.414 0 40 JGAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)NC(=O)Nc1ccccc1 22188703 FAMAKBANNHBDEH-MRXNPFEDSA-N 451.552 3.291 0 40 JGAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)cc1Cl 22788046 RENCIAQHOQEJMB-XMMPIXPASA-N 471.001 3.268 0 40 JGAB Clc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1 22928920 LGXBFZKEWUSZQT-PKTZIBPZSA-N 452.990 3.413 0 40 JGAB O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 22997286 DKXJTRBIUPMTFR-UHFFFAOYSA-N 473.620 3.216 0 40 JGAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 25053512 IFHYJWLDNMDZDO-UHFFFAOYSA-N 457.552 3.006 0 40 JGAB COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)c2cc1OC 26396767 KJRPEQBVIWEWHS-UHFFFAOYSA-N 480.565 3.008 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1 26581535 OMVIMZYLTIXXDT-UHFFFAOYSA-N 486.623 3.436 0 40 JGAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(NC(=O)c3cccnc3)c2)c(=O)n(-c2ccccc2)n1C 32912274 GNZLQUDOGYDNKQ-SFHVURJKSA-N 499.527 3.316 0 40 JGAB COc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(C)cc4)sc3n2)c(OC)c1 32996041 WGTOZEBUOQRMNI-UHFFFAOYSA-N 451.508 3.465 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1c(F)c(F)c(F)c(F)c1F 36021671 YSQIJPYAPRHOHZ-UHFFFAOYSA-N 499.461 3.480 0 40 JGAB CCCCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1=O 38652597 KRWDTILSWSMKBK-UHFFFAOYSA-N 466.494 3.087 0 40 JGAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3ccc4c(c3)OCO4)CC[C@H]1CC(=O)O)=NCC2 49590409 QWKLYQMGKKADFO-LPHOPBHVSA-N 494.544 3.421 0 40 JGAB biogenic,in-vitro COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1 57273845 LZGGUFRDDLOZRX-UHFFFAOYSA-N 488.588 3.134 0 40 JGAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nn12 57316547 UWIPCRSKJWSJSF-UHFFFAOYSA-N 466.548 3.313 0 40 JGAB O=C1CN(CCC2=CCCCC2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63387215 PZPCWXHKZBJBIS-OALUTQOASA-N 453.402 3.154 0 40 JGAB COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc2c1OCCO2 96223814 UDGZDXHNEJXCPR-ORAYPTAESA-N 461.540 3.273 0 40 JGAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 108234338 LZIDJLMFECEWGS-URFJDIBFSA-N 487.434 3.469 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21 169301396 BXGQZRQQVFJAKT-PIXQIBFHSA-N 478.476 3.119 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)s1 224174952 AEPUWCUUZOFAKH-UHFFFAOYSA-N 492.604 3.022 0 40 JGAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224322988 YYCCORPRVCONCY-NRFANRHFSA-N 466.987 3.477 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224546050 VNOAZTOTNHZJJQ-QFIPXVFZSA-N 465.550 3.015 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)s1 224954774 IJFFEPXSHXMKRA-UHFFFAOYSA-N 465.420 3.207 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225198249 ZAHQXEDQURCNMH-IDPBPBMLSA-N 474.001 3.313 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)c(F)c1 225842613 CAFHYCHHCGAECC-WEVVVXLNSA-N 477.577 3.369 0 40 JGAB COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1 225901231 RSVSUSSLXQNWRG-HXUWFJFHSA-N 483.686 3.362 0 40 JGAB Cc1ccc(CN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4F)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1 245229536 ALTVGHAJKGIILS-KNZXMTNCSA-N 491.563 3.338 0 40 JGAB CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)CCCC(=O)O)CC[C@H]3O[C@@H]21 257238773 HMMDALUFBUSHLF-JSAFQYNZSA-N 474.598 3.348 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3N=CNN32)cc1C 409378503 PIWVZKKTFVNZFP-KRWDZBQOSA-N 470.327 3.259 0 40 JGAB C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)c3ccc(Cl)cc3)CCN21 514288596 DENPIXZQMPMOEX-REWPJTCUSA-N 462.377 3.027 0 40 JGAB biogenic,in-vitro Cc1sc(-n2cnnn2)c(C(=O)NCC[C@@H]2C[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c1C 524734142 BDJYJAYESFEBIK-CVEARBPZSA-N 479.603 3.103 0 40 JGAB O=C(c1cccc(F)c1)N1CCO[C@]2(C1)C(=O)N(CC1CCOCC1)C[C@@H]2c1ccccc1 585106583 BZKNUTMMNDOXSW-BVAGGSTKSA-N 452.526 3.090 0 40 JGAB Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)cc1 585273391 NHNSAGNAXFPPQJ-MHZLTWQESA-N 481.593 3.112 0 40 JGAB O[C@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCn3cccn3)c2)C1 585274877 QCCOXDFULUCKBK-DEOSSOPVSA-N 457.958 3.258 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 915019 IGFPXKGODGILBS-NRFANRHFSA-N 484.574 3.301 0 40 JGAB CCOc1ccc(OCC)c(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1 932344 BFRJGCCCGUFWJA-UHFFFAOYSA-N 459.528 3.208 0 40 JGAB COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc(Br)c1OCc1ccc(C)cc1 960115 GNXDHCJDQKAHQX-LJQANCHMSA-N 484.354 3.364 0 40 JGAB COc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[nH]3)CC2)c1 1324571 JKFFMJMJVBUTSD-UHFFFAOYSA-N 472.549 3.208 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1 3451808 GDKFWHMVOMVVAW-UHFFFAOYSA-N 453.520 3.450 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)cc1 3524215 XRJLRAWNZCDWKA-UHFFFAOYSA-N 451.548 3.171 0 40 JGAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(Cl)cc4)CO[C@H]23)cc1 4235647 IEIPFKGDHJQNMP-WJFTUGDTSA-N 463.943 3.419 0 40 JGAB biogenic,in-vitro CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4sc5c(c4c3=O)CC[C@@H](C)C5)ccc21 8705117 ZHCFKISYYZDSJA-CQSZACIVSA-N 471.604 3.178 0 40 JGAB COC(=O)CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nc2ccccc2c1=O 8884006 XNPNSEFJKHHWIE-OAQYLSRUSA-N 451.548 3.415 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 8936509 WTIMCOSDSQAUNV-OAHLLOKOSA-N 458.588 3.278 0 40 JGAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)o2)cc1 9126194 BTEUCVCZDBKEFD-UHFFFAOYSA-N 470.551 3.483 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)ccc21 9386193 JYNQMJIWDMOZTI-UHFFFAOYSA-N 451.552 3.246 0 40 JGAB C[C@@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(=O)O 9462656 INMLAUIQRIDQTN-LLVKDONJSA-N 460.581 3.493 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)c1C 9469863 WHBLYHDPSXPITA-UHFFFAOYSA-N 496.593 3.271 0 40 JGAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 9588886 AQVYKJKHLAVELN-UHFFFAOYSA-N 496.364 3.084 0 40 JGAB CCN1CCN(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(C)cc2)C(=O)C1=O 9599703 OMRUZFYRSBRQGN-NRFANRHFSA-N 497.393 3.126 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1OCC 9876667 FOHZHXUFSWDUQD-RUZDIDTESA-N 483.521 3.051 0 40 JGAB COc1ccc([C@H]2N(C(=O)CN3CCCCC3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 10078449 WTGKLGUOHVMFTI-DEOSSOPVSA-N 457.596 3.021 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)NCc2ccccc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 10130996 NLLJLCKVCYLGGV-XZOQPEGZSA-N 475.497 3.455 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 10541899 QNTYYXCDSUVELA-UHFFFAOYSA-N 484.496 3.312 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 11867063 PMSDGSYVHUPNDU-ILLIAVPXSA-N 496.604 3.017 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)no2)cc1 11915063 ZLQBJXLQALSSQH-UHFFFAOYSA-N 451.464 3.193 0 40 JGAB Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1C[C@@H]1CCCO1 12530849 NSEUSWULKLWXBP-IBGZPJMESA-N 494.635 3.172 0 40 JGAB CN(C)C1(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CCCCC1 12950555 MGMFXLPRKZEFNH-UHFFFAOYSA-N 478.442 3.009 0 40 JGAB CCn1c(=O)c(C(=O)CSc2nc3ccccc3s2)c(N)n(Cc2ccccc2)c1=O 14019347 BSKCHHMNKAAQBK-UHFFFAOYSA-N 452.561 3.245 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCCO2 14200805 FNGAHPQROUOVER-BWKNWUBXSA-N 490.560 3.306 0 40 JGAB Cc1nc(-c2ccccc2)ccc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 14236626 CHIQDZBSOLUMHW-UHFFFAOYSA-N 452.532 3.435 0 40 JGAB O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 15713511 RUJFPSLVPQWJDM-UHFFFAOYSA-N 481.521 3.303 0 40 JGAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@@H]2[C@@H]2CCCN21 16033782 PIFPOMIVKGGEBS-CMCWBKRRSA-N 480.362 3.443 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)sc(C(=O)OC)c1C 17306264 KKXMMKCYIPZOFT-HNNXBMFYSA-N 485.566 3.232 0 40 JGAB CN(C)C(=O)[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 17709299 AFXCDGAYWCWLDT-HXUWFJFHSA-N 498.523 3.479 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C(C)C)c1 18191000 WITKIVOBXFVIJN-FQEVSTJZSA-N 453.495 3.446 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccco1 18221132 GNGAMNOECDDWMF-FQEVSTJZSA-N 460.870 3.310 0 40 JGAB CCOc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC 20459821 WUWRHADVBRFYCT-UHFFFAOYSA-N 466.625 3.305 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21 22007349 KHZKDMHCAOXAQJ-UHFFFAOYSA-N 465.579 3.042 0 40 JGAB COc1ccc(OC)c(CC(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 22227454 UCBAZEZYCTYPQX-UHFFFAOYSA-N 460.596 3.216 0 40 JGAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C1=O 22515252 CVBVWDDQKXOOON-HHHXNRCGSA-N 472.545 3.078 0 40 JGAB CCCCN(CCCC)C[C@@H](O)CN1CCN(C[C@H](O)CN(CCCC)CCCC)CC1 22580353 WDKLGDLNHRFXLC-CLJLJLNGSA-N 456.760 3.130 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2c(Cl)cccc2Cl)cc1 22706352 ZBGVTQHWULACLE-UHFFFAOYSA-N 470.422 3.267 0 40 JGAB COc1cc(-c2nnc(SCC(=O)N3CCN(Cc4ccccc4)CC3)o2)cc(OC)c1OC 23407459 DKVLMKPKLDFPGE-UHFFFAOYSA-N 484.578 3.199 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)C[C@H]3Oc4ccccc4NC3=O)cs2)cc1 24091823 SHCZNQXYBLWLFC-LJQANCHMSA-N 451.504 3.466 0 40 JGAB O=C(CSc1nc2ccccc2s1)N1CCC(NS(=O)(=O)c2cccs2)CC1 26110228 FVFCQXFAHKZKDK-UHFFFAOYSA-N 453.636 3.419 0 40 JGAB CSc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1C(=O)N1CCOCC1 26117405 DSTYTBNFDQUUMN-UHFFFAOYSA-N 480.677 3.401 0 40 JGAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 32125403 HCBDHZLWLFHJGD-UHFFFAOYSA-N 454.596 3.435 0 40 JGAB Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32615952 ZGKMHTSOCCXVHT-MRXNPFEDSA-N 467.576 3.153 0 40 JGAB COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(Br)c1)n2Cc1ccccc1 32668259 ABVJDYKKGLLROM-UHFFFAOYSA-N 485.338 3.019 0 40 JGAB CSc1nc(C)c(CCC(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1 32776335 BNSJXQDBELWGTA-HNNXBMFYSA-N 456.568 3.444 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)Cc1ccc(S(=O)(=O)N2CCCC2)o1 32932804 UBNKWTGPTSZZMY-UHFFFAOYSA-N 470.389 3.206 0 40 JGAB C=CCOc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 33366233 HFLMWKAKKWYXEL-DHDCSXOGSA-N 471.422 3.031 0 40 JGAB COC(=O)[C@@H]1[C@H](c2c(F)cccc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@]1(O)C(C)C 34857415 AVVVPASZCILTGJ-JTAQYXEDSA-N 478.517 3.306 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc3ccccc3n2)CC1 40115727 NSQVLUUOLUOLIN-UHFFFAOYSA-N 478.618 3.301 0 40 JGAB Cc1csc(NC(=O)C2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)n1 40149656 KTIJDHNOUXGTAY-UHFFFAOYSA-N 481.578 3.264 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(CN4CCCCC4)cc3)C2)cc1 44874857 SQHMRYIGFCUJEN-QHCPKHFHSA-N 485.650 3.398 0 40 JGAB COc1ccc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCOCC1 44882252 RTKYEVCWPXWIGK-LJQANCHMSA-N 487.622 3.200 0 40 JGAB Cc1cc(C)c(S(=O)(=O)Nc2cccc(NC(=O)C3CC3)c2)c(C)c1NS(C)(=O)=O 48302827 CXBWYLKUCIJARW-UHFFFAOYSA-N 451.570 3.133 0 40 JGAB O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1Nc1ccccc1 49469764 NUMPKFRNILHBOK-UHFFFAOYSA-N 452.536 3.488 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204907 JBHAYPDQPMXQDG-NRFANRHFSA-N 458.921 3.082 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2cnc3c(cnn3-c3ccc(C(C)C)cc3)c2=O)CC1 67207292 KDYWIJVZTFSAEB-UHFFFAOYSA-N 486.576 3.063 0 40 JGAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21 67217948 MYKBIQXWIWATDA-UHFFFAOYSA-N 487.896 3.432 0 40 JGAB C[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Br)cc4)c(=O)c3s2)C1 67226200 CJRLAZPJMGVIBW-GFCCVEGCSA-N 462.373 3.491 0 40 JGAB CC1CCN([C@@H](C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 78710778 UKFHGCLSHGBIRT-FQEVSTJZSA-N 461.672 3.203 0 40 JGAB COCC(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 96111755 AFSDMASKCGRYDP-WMZOPIPTSA-N 450.413 3.127 0 40 JGAB biogenic,in-vitro COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(OC)ccc21 100873135 MGQMOVPIAAQWBF-VHXPQNKSSA-N 489.619 3.274 0 40 JGAB COCCCn1c(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 108875236 PGGFLRNRTDTATD-OGNFBWPZSA-N 487.622 3.253 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 139306681 LNPWDNHBTFLWCJ-CQSZACIVSA-N 453.524 3.218 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1OC 205782490 BMOCUQMIOBTYLH-NTUHNPAUSA-N 491.303 3.296 0 40 JGAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1)N1CCOCC1 214242289 RNGDOGUFVPIUIG-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)s1 222853363 SJMHQWRJMDCKRF-UHFFFAOYSA-N 454.643 3.263 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223857676 JNVOHPMQPZFFMW-LJQANCHMSA-N 477.602 3.152 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 223899922 LSUIYGJHXGNXLV-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224663963 JANSMIBIWQOCKK-SFHVURJKSA-N 495.592 3.455 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225198360 ZAHQXEDQURCNMH-DGQTTZFYSA-N 474.001 3.313 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225406644 VZAJKMDBEJIWKK-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260893630 MFCDVYSWNVYPAL-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260918194 SNYRHVLBGSNEPQ-LJQANCHMSA-N 477.602 3.090 0 40 JGAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 408797094 FYIFDQZRWSMPBE-UHFFFAOYSA-N 477.360 3.393 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OCC(=O)O 409229350 NTRCHBDSTLMTIS-CXUHLZMHSA-N 475.295 3.404 0 40 JGAB COc1ccc([C@H](CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)N(C)C)cc1 604404981 KMKQKBSOVCTVJC-SFTDATJTSA-N 496.560 3.318 0 40 JGAB biogenic CCc1cc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)on1 643557793 WKIXCBNWZSMGKF-VWLOTQADSA-N 455.555 3.102 0 40 JGAB CC(C)C(=O)N1CC(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1 643565473 GSDLCWQJGDQKQY-UHFFFAOYSA-N 469.626 3.021 0 40 JGAB COC1=NC(N)=C(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 701947 IYWYXEAPLCILFE-RBBKRZOGSA-N 482.583 3.273 0 40 JGAB O=C(COC(=O)c1cc(=O)cc2n1CCN(Cc1ccccc1)C2=O)c1ccc(Br)cc1 1422587 WOWRPDBNHOUAOQ-UHFFFAOYSA-N 495.329 3.307 0 40 JGAB CCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 2393424 JTYBDVRGLGSYNO-UHFFFAOYSA-N 487.603 3.106 0 40 JGAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12 2967305 FXYQQWNHOLFMMU-FQEVSTJZSA-N 494.573 3.047 0 40 JGAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3282628 GKNSBFVDCBJHOI-UHFFFAOYSA-N 476.938 3.190 0 40 JGAB CCNC(=O)NC(=O)[C@H](C)SC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 3522710 ARUHBNKZNHMCLN-LZNAANCOSA-N 480.546 3.435 0 40 JGAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3606593 DPMFKXGMWAQGSC-UHFFFAOYSA-N 485.389 3.482 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8735768 NSWQIYVRCMAGSL-INIZCTEOSA-N 452.602 3.171 0 40 JGAB CCOC(=O)c1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 8763609 UIQOPCJEVJHUPE-ATVHPVEESA-N 453.476 3.020 0 40 JGAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8823997 CGQLIDMPZKWZDC-UHFFFAOYSA-N 485.635 3.404 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 8824049 NTRWFEQXRYWTCW-UZLBHIALSA-N 480.517 3.250 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1 9389313 JMCAWOGXNPXRSX-UHFFFAOYSA-N 470.643 3.465 0 40 JGAB O=C(COC(=O)/C=C/C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21)N[C@@H]1CCCc2ccccc21 9403239 UWCBDGZOKOKRNX-KDBREVJYSA-N 490.556 3.017 0 40 JGAB CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)CC1 9411767 XPNPCGYOUXNSFL-UHFFFAOYSA-N 485.968 3.218 0 40 JGAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)n1 9431792 GOMOWWVTPDJJJC-AWEZNQCLSA-N 486.015 3.089 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9468031 NXIIGZBYKWJILE-UHFFFAOYSA-N 459.472 3.093 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 9509555 DGLODYIBQHVYNG-DEOSSOPVSA-N 477.586 3.451 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc(F)cc1 9591216 OUVARBVRCZJGAT-LBPRGKRZSA-N 453.253 3.052 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 9661697 JPAHNFSQLZVTKV-UHFFFAOYSA-N 467.566 3.365 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccc(Cl)cc2)c1 9748902 HZAGCPKBJLWBTD-OAQYLSRUSA-N 492.041 3.323 0 40 JGAB Cc1cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1Cl 9781798 WTFDICKXSFNEHH-UHFFFAOYSA-N 475.350 3.113 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(-c4ccccc4)cn23)n(C)c1=O 10271935 DQDPUYMOKCEQBO-UHFFFAOYSA-N 463.925 3.414 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N(Cc2cccs2)c2ccc(OC)cc2)c2ccccc2O1 12533895 IMPMVWKJBHUUQT-JOCHJYFZSA-N 451.548 3.304 0 40 JGAB CCCn1c(COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 12556628 VRVYRUCZNMUKFZ-UHFFFAOYSA-N 492.642 3.025 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617351 BBJHCBUMXBYMCK-ZDUSSCGKSA-N 467.378 3.175 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)C(=O)Nc1ccccc1F)c1ccc2c(c1)OCO2 12641894 WZYOEIPZOLGBBG-QHCPKHFHSA-N 493.491 3.030 0 40 JGAB COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1 12705061 DGBKMOVKKUPMTH-UHFFFAOYSA-N 462.554 3.139 0 40 JGAB COC(=O)C1(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)CCCCC1 12818522 LFAPBLKJPZMONE-UHFFFAOYSA-N 460.552 3.126 0 40 JGAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1cccc(I)c1 12943617 XOVCMMPZUOSYKY-UHFFFAOYSA-N 469.367 3.344 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1 13151105 ZLUQKDJGWIWKDB-HSZRJFAPSA-N 496.589 3.413 0 40 JGAB COCCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs/c1=N\c1ccccc1 13512401 YGTIUKVKUUVAFD-FCQUAONHSA-N 459.593 3.116 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCCN1C(=O)c1cccs1 14135896 IBUQZSFIFKWWPN-OAHLLOKOSA-N 450.358 3.179 0 40 JGAB Cc1ccc(OCc2nc(CC(=O)NCc3ccccc3S(=O)(=O)N(C)C)cs2)cc1 14804344 WCXRXBYHKAUIRM-UHFFFAOYSA-N 459.593 3.140 0 40 JGAB CC(=O)N[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)C(C)C 15560707 AOGOQNXFMCCGOD-DEOSSOPVSA-N 471.623 3.429 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)cc2)C[C@@H](C)O1 16229135 WFNJUHCXGNVFMU-IYBDPMFKSA-N 494.997 3.480 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3ccc(C)cc3n2)sc2c1CCC2 16689521 HAYIGNIKAWAVLK-LBPRGKRZSA-N 458.565 3.244 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19552060 SQQMWRCMDHIMKY-PVIBPIFHSA-N 486.524 3.222 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 21884505 HDMPANBDSWSWDK-UHFFFAOYSA-N 491.573 3.106 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)CCCOc1cccc(Br)c1 22600895 DCSNNFMRTIQIGN-UHFFFAOYSA-N 455.374 3.175 0 40 JGAB CCc1cc2oc(=O)cc(COC(=O)CCNS(=O)(=O)c3c(C)noc3C)c2cc1Cl 32776483 OTUJFMCFQZPDQM-UHFFFAOYSA-N 468.915 3.025 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCc2cc(OC)cc(OC)c2)CC1 32882137 MMVDMEJCGURFMH-QHCPKHFHSA-N 460.958 3.348 0 40 JGAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)[nH]c2c1 32911279 RSKBNXMUQLJTRI-UHFFFAOYSA-N 476.580 3.159 0 40 JGAB O=C(CCc1nnc2c(N3CCCCC3)nc3ccccc3n12)NCc1ccc2c(c1)OCO2 33282496 DOBUJJYJEMQELO-UHFFFAOYSA-N 458.522 3.246 0 40 JGAB O=C(NCCC(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1)NC12CC3CC(CC(C3)C1)C2 40051110 KXHVINKWQPGMNS-UHFFFAOYSA-N 498.653 3.100 0 40 JGAB COc1cccc(-n2ccn3c(SCC(=O)Nc4cc(Cl)ccc4OC)nnc3c2=O)c1 46047554 NKJJQHGJRQPUJL-UHFFFAOYSA-N 471.926 3.282 0 40 JGAB COc1cccc([C@H]2[C@H](Oc3ccccc3F)C(=O)N2CCCCN2CCOCC2)c1OC 48251040 OEZGEHSHSFBSSD-UPVQGACJSA-N 458.530 3.286 0 40 JGAB O=C1N[C@@]2(CCCN(Cc3ccccc3)C2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 48324296 JQEWHYHALUOIOL-RUZDIDTESA-N 468.001 3.006 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(OC[C@H]4CCCO4)cc3)CC2)c1C 58161311 WDLCYMYBRDTYFL-HSZRJFAPSA-N 451.567 3.258 0 40 JGAB CCOc1ccc(N(CC(=O)NCCOc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 59475195 FVBOFDXKZNFSAZ-UHFFFAOYSA-N 484.574 3.484 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(F)cc1 59600101 GPSOKDDQYISHKS-RTWFUWSXSA-N 485.540 3.470 0 40 JGAB COCCN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(NC(C)=O)cc1 95116870 ONHPMZMNZOPAGM-NRFANRHFSA-N 495.601 3.451 0 40 JGAB CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(Br)cc1 96520946 KHQPIGOYUVPCNF-IUCAKERBSA-N 483.947 3.011 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 102086865 HMYWBRBJUJRDKB-XKGWRZPPSA-N 472.541 3.307 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C1=O 108276220 XDJHCMCMOKKHMP-RQZCQDPDSA-N 461.448 3.165 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 222849420 LIGGASHCTGBSJZ-UHFFFAOYSA-N 485.562 3.403 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223530264 YGDSLHSQQHWZML-LJQANCHMSA-N 494.057 3.482 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223540343 MURJWNLGLDSMMR-FQEVSTJZSA-N 459.612 3.095 0 40 JGAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223718828 ZBHAHWIUZTVSAA-RPBOFIJWSA-N 499.681 3.148 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224126817 AJXKURLHPFQJIE-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224284067 ZNDMMFQCRGBCJM-IBGZPJMESA-N 483.993 3.189 0 40 JGAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)CC(C)(C)O2 224313092 VTFMBUPXLMMIJA-FOIQADDNSA-N 462.568 3.277 0 40 JGAB O=S(=O)(Cc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224387627 NHWTVLZTYMGHLF-UHFFFAOYSA-N 473.016 3.013 0 40 JGAB C[C@H](C(=O)NCc1nc(-c2ccc(Cl)cc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224454933 FJBRWPNZJDFYJL-LLVKDONJSA-N 470.885 3.139 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccc(F)cc1)CN2S(=O)(=O)c1ccccc1 224497476 OKRFUORGYLMOLF-QHCPKHFHSA-N 470.522 3.286 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225187959 NKSPDIISXOHNBX-INIZCTEOSA-N 499.555 3.204 0 40 JGAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225420921 JPPPUNXKKJPVKX-ZDUSSCGKSA-N 466.972 3.498 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225482769 BGPCQVSLCKTQHF-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(SCC(C)C)s3)C2)cc1 225486540 XENMQDDYSLJYLF-CQSZACIVSA-N 470.642 3.334 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)s2)cc1 225663207 SHDDCHLBFDOIDC-MRXNPFEDSA-N 488.591 3.262 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260896411 DJWGXFMRVGVAQK-PMACEKPBSA-N 489.638 3.102 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408652575 DJFIWPNABIISCA-RONBOSOKSA-N 488.540 3.498 0 40 JGAB COc1ccc(Br)cc1/C=c1\sc2nc3cc(Br)cnc3n2c1=O 408721594 VIJNIHOAKVPCPR-ACAGNQJTSA-N 467.142 3.386 0 40 JGAB COc1c2c(c(Br)c3c1[C@@H](CC(=O)NCCc1ccccc1)N(C)CC3)OCO2 1547139407 PLWCTUBHKVNRQJ-MRXNPFEDSA-N 461.356 3.464 0 40 JGAB biogenic CC[C@@H](C)NC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 2274980 GBUZYMOWHHJSEM-MRXNPFEDSA-N 468.529 3.244 0 40 JGAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc2c(c1)OCO2 2650579 IDIFCWNIEZPGAQ-UHFFFAOYSA-N 463.877 3.232 0 40 JGAB Cc1c(NS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 3260426 YRDMIAZUKWPKIR-UHFFFAOYSA-N 456.307 3.290 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCC3)sc(C(=O)N(C)C)c1C 3304014 VTXSJOATCUQGGP-UHFFFAOYSA-N 464.565 3.281 0 40 JGAB CCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3 4093017 PHFUXUHGBAQHNM-UHFFFAOYSA-N 453.520 3.196 0 40 JGAB CCc1cccc(-n2c(SCc3cc(=O)n4c(C)csc4n3)nnc2N2CCOCC2)c1 8718707 DMXUAMUSRLVRFT-UHFFFAOYSA-N 468.608 3.336 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)NCCc2c[nH]c3ccccc23)nnc1N1CCOCC1 8725939 BFALDOCVBPYVOT-UHFFFAOYSA-N 476.606 3.345 0 40 JGAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCc5[nH]cnc5C4)c(C)c13)CCC(C)(C)O2 8765138 SIJKBQQMVKLSPM-UHFFFAOYSA-N 451.523 3.454 0 40 JGAB biogenic O=C(COc1ccc(Br)cc1)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1 8868696 BKXHYPOWRZQYKQ-MRXNPFEDSA-N 456.333 3.183 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 9030772 BATHTJLDVDLKRD-XOYGFPHKSA-N 476.554 3.032 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCc3cc(Cl)c4c(c3)OCCO4)nc2c1 9125763 VKQLSYZXYLDBAW-LBPRGKRZSA-N 476.938 3.281 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccc1 9134837 DHQLVJQJRZPBDF-FGSXEWAUSA-N 475.586 3.396 0 40 JGAB CC[C@@H](C(=O)OCC(=O)N1CCN(C(=O)COC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1 9283765 YCSPSCBXZIWVJA-DNQXCXABSA-N 494.588 3.131 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NCCCc1ccccc1 9335136 KQXDBPANPPWUHJ-UHFFFAOYSA-N 466.559 3.071 0 40 JGAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 9335141 IVXDBHLOIVGWDQ-AWEZNQCLSA-N 458.312 3.431 0 40 JGAB COc1ccc(CCSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(OC)c2)cc1 9344761 NSIDYRCMYGCETQ-RBUKOAKNSA-N 462.593 3.030 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NCc3ccc(Cl)cc3)C2=O)cc1 9439308 RHDOFDMDNMPKRS-UHFFFAOYSA-N 493.947 3.469 0 40 JGAB O=C(c1ccccc1OCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9592762 REQLXUSZDFBPMQ-UHFFFAOYSA-N 484.549 3.430 0 40 JGAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9602282 KEORNIQHEDLSOE-LJQANCHMSA-N 488.610 3.105 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9762444 LAQZKYVXMBANIK-GOSISDBHSA-N 451.976 3.284 0 40 JGAB CCOc1ccc(NC(=O)c2cccc3c2O[C@@H](C)[C@H]3C)cc1S(=O)(=O)N1CCOCC1 9836633 JUDMLKOWXUXOIH-CVEARBPZSA-N 460.552 3.243 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(F)cc1 9856875 PZFJMHJQZVCZHP-UHFFFAOYSA-N 480.473 3.341 0 40 JGAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Br)o2)c1 9906174 WEFVCCUJPCBEAC-UHFFFAOYSA-N 464.316 3.140 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC 9973027 YOPKSMHIGDYQON-CPNJWEJPSA-N 482.558 3.421 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(C)cc2)cc1 10450092 DCNUJYSFUYIFLU-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB CCn1ncc2c(C(=O)NCc3ccc(S(=O)(=O)N(C)C)s3)cc(-c3ccccc3)nc21 10613344 KWSSJXXHVDGQAB-UHFFFAOYSA-N 469.592 3.360 0 40 JGAB C[C@@H](C(=O)Nc1cccc(Br)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11073772 ZFVVNYBFSJLQTB-GJZGRUSLSA-N 473.371 3.472 0 40 JGAB Cc1ncoc1C(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 12218876 UTKQNVXVVRLDSL-XMMPIXPASA-N 453.543 3.157 0 40 JGAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCCc1ccc(O)cc1 12324116 XRGJTIZNCFAAFW-UHFFFAOYSA-N 451.957 3.204 0 40 JGAB Cc1cc(C)cc(N(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2nc3ccccc3s2)c1 12535779 ZQUICONLMSKJJD-UHFFFAOYSA-N 474.546 3.025 0 40 JGAB O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 12536113 CJVSYWHSONLPDR-UHFFFAOYSA-N 469.485 3.249 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1 12601660 OJOPNYRQZFEJOJ-HXUWFJFHSA-N 489.594 3.217 0 40 JGAB COc1ccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)cc1S(=O)(=O)N(C)C 12688547 WOZYMZWXRMUKES-UHFFFAOYSA-N 464.931 3.220 0 40 JGAB COc1ccc([C@H]2CN3C(=O)CN(C[C@H]4CCCO4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12878745 LFOQQSLBZMDCSA-ZOIIRCJOSA-N 459.546 3.387 0 40 JGAB biogenic COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c(C)nc2c1 12995335 JTORLKKIACMIDQ-UHFFFAOYSA-N 459.955 3.352 0 40 JGAB Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)coc2c1C 13101528 IVNXLZXHLXRTAQ-UHFFFAOYSA-N 484.574 3.287 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccccc1 13508712 QFRYDRQKKMVXJN-AREMUKBSSA-N 487.560 3.367 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 14060295 PLKHMBCADRFQTP-UHFFFAOYSA-N 469.588 3.061 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c2c[nH]c3ccccc23)cc1 14184228 VQGVCRIKGMUDGU-NRFANRHFSA-N 488.544 3.158 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)c2ccc(=O)n(C)n2)c1 14819890 CPMNJPXQKZNMCM-UHFFFAOYSA-N 470.551 3.164 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCn2cccc2[C@H]1C 15417395 XNGDNZTXPSQYQK-GOSISDBHSA-N 460.600 3.077 0 40 JGAB CC(C)C[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024818 JTSKRTIWWUSERX-PDFGSZSQSA-N 496.405 3.458 0 40 JGAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccn5)CC4)nc3C2)c(OC)c1 18223135 OGIRRTBZGUBLLX-GOSISDBHSA-N 459.550 3.437 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 18244831 VCQGAKZKCHXGJY-PDIWNELESA-N 474.513 3.499 0 40 JGAB COc1ccc(OC)c([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20219637 IMGXKPCZEPUHFS-HSZRJFAPSA-N 464.518 3.078 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2)cc1 20460095 JIASYTFXBMKYDG-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB Cc1cc(C(=O)Nc2cnn(C)c2C(=O)Nc2cnn(C)c2C)c2c(C)nn(-c3ccccc3)c2n1 22740674 OVXIAZDVURGPFI-UHFFFAOYSA-N 483.536 3.317 0 40 JGAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 22900839 MITPUMXNMQBPSR-UHFFFAOYSA-N 471.510 3.254 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1 23293991 LQVOWDFUAWELCG-FQEVSTJZSA-N 488.510 3.210 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)c2ccc(C(F)(F)F)cn2)c(=O)[nH]c(=O)n1Cc1ccccc1 24979533 LUDCTWBNZNLNAO-UHFFFAOYSA-N 495.461 3.428 0 40 JGAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 26117765 CHHBVYHQAMDUOO-UHFFFAOYSA-N 484.983 3.122 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@@H]1COc2ccccc2C1 26784456 BASJKYRXLVWKFD-GOSISDBHSA-N 478.570 3.428 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(Cl)c1 28208116 JZJFMQWKZXDXIE-UHFFFAOYSA-N 485.002 3.125 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 30868137 SWERGTKSRWZCRD-HXUWFJFHSA-N 462.568 3.136 0 40 JGAB CC1CCC2(CC1)NC(=O)N(N/C=C1/C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc31)C2=O 33014861 NLQXVYYHJLOREW-QGOAFFKASA-N 479.924 3.268 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n(C)c(=O)c1n2C 33141833 ILIQHIVNAMCUIQ-UHFFFAOYSA-N 450.520 3.367 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4OC)c3C)C2=O)o1 33621595 FCRSVCMTCZMCHI-ZDLGFXPLSA-N 494.460 3.483 0 40 JGAB CN(C)[C@H](CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1ccco1 34887539 MQYGRYKBPSQYHB-OAQYLSRUSA-N 498.536 3.094 0 40 JGAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)C(=O)N(C)c1ccccc1 39974818 JQHGEPMXBILXMW-YJBOKZPZSA-N 480.970 3.006 0 40 JGAB Cn1cc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 43841897 PLPNYAJSSSIKCU-UHFFFAOYSA-N 482.487 3.125 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(Br)c1 44857293 GSLQRHGXVFMLRW-UHFFFAOYSA-N 480.428 3.127 0 40 JGAB Cn1cc(C(=O)NC2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400535 LMZAIQWMRVSKRZ-UHFFFAOYSA-N 480.034 3.037 0 40 JGAB COC(=O)c1cc(Cl)ccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357930 MGDXSUZSQVWWOW-UHFFFAOYSA-N 495.894 3.429 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccc(OC)cc1 66089767 CJUCGGPNRWAIRT-QGZVFWFLSA-N 484.530 3.309 0 40 JGAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc3cccc4c3n(c2=O)CC4)CCO1 96117773 XFGDPVBAOWKYEH-YWZLYKJASA-N 466.563 3.365 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 100421701 FYHZRRDSKULWOQ-FLSMRUOLSA-N 486.524 3.228 0 40 JGAB COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)ccc1O 100536189 LQRXVRDYPFEJOP-NUJGCVRESA-N 454.529 3.255 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 222653605 RVUBIPWUGPOHTL-UHFFFAOYSA-N 482.558 3.288 0 40 JGAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223028972 LPABYWROSZCLQH-UXHICEINSA-N 467.503 3.357 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223108928 VDFBPOWRVVYOIN-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc21 223322368 MXCBLSKXJKTMAB-UHFFFAOYSA-N 453.520 3.310 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223673864 QKNVTWMYHRBAGN-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223801717 OLYULHLPBSAYFR-FQEVSTJZSA-N 471.623 3.237 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224087364 UNULZBYJIANXAI-FQEVSTJZSA-N 489.638 3.041 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224107526 KYLQQKFMTXZPJB-IBGZPJMESA-N 466.003 3.050 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225515850 TUIYLWLLACKYPP-KRWDZBQOSA-N 474.970 3.449 0 40 JGAB O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@@H]2/C=C/c1ccccc1 245238548 UAJPZFQBOLUYDE-DCDRXNPSSA-N 496.610 3.440 0 40 JGAB C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)[C@@H](C)OC1(C)C 255973437 GBTYMCWKCJUKDT-PDSXEYIOSA-N 452.507 3.350 0 40 JGAB CCc1nccn1CC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257309716 UCCLCIRFJCTNOE-UHFFFAOYSA-N 489.016 3.036 0 40 JGAB O=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)O2 257313867 UUJZHYVCBZLHTD-XMMPIXPASA-N 464.453 3.276 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 260825707 ZSSCROXTQSVOOE-OAQYLSRUSA-N 487.666 3.444 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)c1 408660507 LVKXLVPQJIJESP-IZSMGAQTSA-N 472.497 3.386 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c1 408660636 WQRSTSZNIWZOAB-QGZVFWFLSA-N 493.468 3.295 0 40 JGAB O=C(NCCO)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Br)cc2)n1 408692240 IEHLHJFDLULLRN-UHFFFAOYSA-N 466.133 3.181 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OCC 408694485 ILPMEQPGRGDVPD-UHFFFAOYSA-N 454.570 3.069 0 40 JGAB COc1ccc(OC)c(NC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 409021346 CNMXBOZRVOTDID-UHFFFAOYSA-N 458.511 3.221 0 40 JGAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(C(=O)COc4ccccc4)C[C@H]2N(C)C3=O)c1 514290089 RTHHPPIBELVREL-NOZRDPDXSA-N 458.514 3.485 0 40 JGAB biogenic,in-vitro COc1ccc2occ([C@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)c(=O)c2c1 604404783 RTFSSCLWOYBRGI-QFIPXVFZSA-N 455.470 3.494 0 40 JGAB biogenic CC[C@@H]1C(=O)N(CC)CCN1C(=O)N[C@H](c1ccc(OC)cc1)c1ccc(OC)cc1OC 1679156932 ZKLDUYSUJARBKF-FYYLOGMGSA-N 455.555 3.454 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)OCc1ccccc1 901958 AWOYOKGFUUPTNT-UHFFFAOYSA-N 459.549 3.357 0 40 JGAB CC(C)OCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2436327 GRCICOXPQAYWRA-UHFFFAOYSA-N 461.522 3.489 0 40 JGAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)N1CCc2ccccc21 3544600 XUZGYZQJPDZFFH-HNNXBMFYSA-N 462.955 3.259 0 40 JGAB COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6198533 JYEGGXBOXQKLOQ-UHFFFAOYSA-N 498.649 3.382 0 40 JGAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6500943 JJEHMFKHICEYSU-FQEVSTJZSA-N 482.585 3.362 0 40 JGAB CC[C@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6821157 WCHGDNNUDXLREO-HXUWFJFHSA-N 456.522 3.042 0 40 JGAB COc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1S(=O)(=O)N1CCCCCC1 8882364 SGQBKISINBNLQC-UHFFFAOYSA-N 487.578 3.150 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/C4=Cc5ccccc5O[C@H]4C)sc3nc2=O)cc1 9346441 CJBSMBDDDYDOKY-VBHMAFOESA-N 473.554 3.255 0 40 JGAB COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCCCCC1 9356162 GOPKCNUKLPWBNO-UHFFFAOYSA-N 498.605 3.310 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C[C@H](C)O1 9367613 NJUIJTTUOWWCAP-GJZGRUSLSA-N 458.565 3.255 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1 9666046 IAXSYOUSXFZJEX-LVXARBLLSA-N 472.501 3.433 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9713794 AQHWKEWCAWCPSP-UHFFFAOYSA-N 479.587 3.143 0 40 JGAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc(CC)c1 10385655 GTNKJJJRLIYTRE-MOPGFXCFSA-N 471.602 3.054 0 40 JGAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(S[C@@H](C)C(=O)Nc3cc(C)no3)s2)on1 10565902 BQWDSMZUECFGAO-UWVGGRQHSA-N 454.559 3.370 0 40 JGAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11004979 QCJNOOMIFZPSQS-UHFFFAOYSA-N 478.546 3.350 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3ccc(NC(C)=O)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996923 RSQMBBHYKAFEFN-IBGZPJMESA-N 468.535 3.129 0 40 JGAB C[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 12472772 TZAAJXZFTDERTC-LBPRGKRZSA-N 491.495 3.195 0 40 JGAB C[C@@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 13003877 YOCGBMBENHUJID-HNNXBMFYSA-N 462.443 3.385 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1cc2cccc(OCC)c2oc1=O 13010271 QKPHBHKLXISTMW-UHFFFAOYSA-N 493.447 3.306 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@@H]3c3cccs3)CC2=O)cc1 13102013 XKOKVQPCLHHQNG-YLJYHZDGSA-N 475.636 3.495 0 40 JGAB CC[C@H](C)N(CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)[C@H](C)CC 13561513 SCEMPILNCKZZCG-CALCHBBNSA-N 475.037 3.446 0 40 JGAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 14185519 PYLIWTLCBFWEEQ-XMMPIXPASA-N 498.645 3.447 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nc(N)nc(Nc2ccccc2C)n1 15400504 MAUZKTXYGSXUCL-UHFFFAOYSA-N 467.599 3.099 0 40 JGAB CCCCN(C(=O)COC(=O)c1cc(C)n(Cc2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1 16685128 RYJOHKHTKQBYOB-OAQYLSRUSA-N 460.596 3.126 0 40 JGAB O=C1NC2(CCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)c1nnc(SC(F)F)s1 16694765 FCFUVIBFXFBKFQ-UHFFFAOYSA-N 467.523 3.251 0 40 JGAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC1)(C3)C2 17857745 ULBLUGNXSYNSPZ-JGSRLKPESA-N 487.666 3.118 0 40 JGAB CCn1c(-c2cc(Br)cc(OC)c2O)nc2cc(S(=O)(=O)N(C)C)ccc21 17994852 PQKQQWDOCXOSLK-UHFFFAOYSA-N 454.346 3.450 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1C 20013677 CHXFVXIKKYGKPF-CQSZACIVSA-N 455.374 3.264 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)cc1 20368255 RUPFUBFVBVOLGX-UHFFFAOYSA-N 457.577 3.354 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N(C)c1ccccc1 20416333 ONHQYGHTJZUQPI-UHFFFAOYSA-N 477.587 3.158 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 22229029 YWEQLDVJNQGRGH-UHFFFAOYSA-N 472.394 3.321 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 22532106 HMOZVKNRSSHBCB-YJYMSZOUSA-N 465.959 3.034 0 40 JGAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@@H](c3nnc4n3CCCCC4)C1)C2=O 23026727 VNRYEDIJOQHQPI-GDZHNBNXSA-N 484.645 3.237 0 40 JGAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)n(CC(=O)N4CCc5ccccc54)c(=O)c23)C1 23908687 XRNNFARZZPURNI-KRWDZBQOSA-N 478.618 3.004 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2nc3ccccc3s2)CC1 23956573 IGMKVHYYUZIAJA-UHFFFAOYSA-N 490.676 3.103 0 40 JGAB Cc1nc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)sc1C(=O)Nc1ccccc1 24574407 OMNQBDFVZWUGBP-UHFFFAOYSA-N 475.574 3.294 0 40 JGAB O=C(Nc1ccncc1)C1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 24700917 DOJCMEXFMNEVID-UHFFFAOYSA-N 456.493 3.089 0 40 JGAB Cc1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)ccc1F 26054821 SFAYPKPUQUVSLV-UHFFFAOYSA-N 475.586 3.075 0 40 JGAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 29613538 XIGKJYSLCCPVPM-IRXDYDNUSA-N 453.518 3.314 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640166 FTYPJZUYRLYNFF-OALUTQOASA-N 477.995 3.256 0 40 JGAB C[C@H](c1cc2ccccc2o1)N(C)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32754489 UTOBJHONHASBJW-LJQANCHMSA-N 455.580 3.100 0 40 JGAB COc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 33087696 FDUJODKBHVRARB-UHFFFAOYSA-N 487.603 3.304 0 40 JGAB CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2ccnc2)CCSCC1 33528288 DXMCXLDSIHCGBO-UHFFFAOYSA-N 453.612 3.228 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1C 33633056 HYAVQFXDOFMSLG-JMIUGGIZSA-N 462.531 3.418 0 40 JGAB CCCn1c(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)nc2cc(Cl)ccc21 36023390 JRIUMMCFZTYSLP-UHFFFAOYSA-N 466.051 3.251 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 57607894 SXDCRIZEUQJFKQ-OAQYLSRUSA-N 452.559 3.037 0 40 JGAB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@](C)(OC)[C@]5(O)C[C@H]34)CC2)c1 61997029 HWGAGESRKNXOOM-YTPAQXPZSA-N 472.626 3.095 0 40 JGAB biogenic CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988641 NVZCBTRLBBFADI-HRAATJIYSA-N 459.568 3.079 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67205011 OYVHOVWTHIYHPN-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 67218161 DZPUOPQMMIKGPP-UHFFFAOYSA-N 469.906 3.293 0 40 JGAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 100778333 YROHGOFLPLIONP-WCIQWLHISA-N 483.650 3.464 0 40 JGAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N(C)[C@@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1C 101223468 HQCADYIOXKZNAF-PNAZIJHISA-N 473.635 3.330 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)Nc3ccccc3)[C@@H]2C1=O 101342696 LDMWSAYEVKEAOL-KEZOAJOQSA-N 466.497 3.213 0 40 JGAB Cn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1-c1ccccc1Cl 108274596 MAYUEYGUWPCZLQ-UHFFFAOYSA-N 471.970 3.339 0 40 JGAB COc1ccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222598455 SBSCHPUBIOXFMG-OAHLLOKOSA-N 452.960 3.421 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)ccc1OC 222923604 UHOVFDLYSKHXMA-UHFFFAOYSA-N 480.583 3.024 0 40 JGAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Br)s2)N1CCN1CCOCC1 223126147 KLLCCUONYHZABW-SJORKVTESA-N 453.431 3.210 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224289949 JCVDXHYYLHZKDW-IBGZPJMESA-N 477.602 3.090 0 40 JGAB C[C@@H](C(=O)NCc1nc(-c2ccc(Cl)cc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224454878 FJBRWPNZJDFYJL-NSHDSACASA-N 470.885 3.139 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224689352 WCSONDHCPMIDDT-IBGZPJMESA-N 489.638 3.161 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Cl)cc1 224813951 HPDJLXISIBPKDR-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(C)c2C)CC1 224966327 ZVDNFGRUOGKFHP-HSZRJFAPSA-N 459.612 3.205 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225024788 KULGQLZDADQGMP-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225160578 VGZFFWNIUZPOHM-KVPLUYHFSA-N 474.001 3.313 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225174203 HHQFYCXZTFYYSK-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1N1C(=O)CCC1=O 225183907 GYLACFOAJNHIHV-UHFFFAOYSA-N 460.552 3.003 0 40 JGAB COc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1 225247817 KHJACHIFOMWANC-LJQANCHMSA-N 482.558 3.155 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 225367570 PUJZRJOAPQBLND-NRFANRHFSA-N 466.003 3.242 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 225558446 WMBTWSQKZHLIIC-IBGZPJMESA-N 490.622 3.395 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(OCC)cc4)no3)ccc21 225736224 HFXNGRHQPNCZLJ-UHFFFAOYSA-N 474.564 3.400 0 40 JGAB COCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225898825 BQRAJACQPLQSRQ-UHFFFAOYSA-N 469.659 3.116 0 40 JGAB CC(=O)NCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257318671 VOYUIQOIYLZEHG-REWPJTCUSA-N 471.985 3.121 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3ccc(C)cc32)cc1 260850778 QSRPCHRXZFRZBN-XMMPIXPASA-N 466.559 3.455 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(F)cc1 408588729 CJEVAWARQSMRBZ-GIDUJCDVSA-N 479.258 3.153 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408665142 OJRCNDHDJJBQQJ-UIFIKXQLSA-N 474.513 3.499 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c(C)c2)CC1=O 408671964 UPKGDSGILQDKOW-RONBOSOKSA-N 488.540 3.498 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672442 ZCPSENUOWVBLRW-IBJHRWFWSA-N 465.333 3.307 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 408703465 SBVIYATZNCNOOJ-UHFFFAOYSA-N 456.973 3.133 0 40 JGAB COc1ccc(-n2c(C)nnc2SCC(=O)N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)cc1 523207120 PZHSWNXQQDSOIV-SFHVURJKSA-N 484.557 3.238 0 40 JGAB CC(C)CN(CC(=O)O)C(=O)c1cnc(N(C)CCc2ccccc2)nc1CCCCCN 585268258 YLVLOZPFXQOJPE-UHFFFAOYSA-N 455.603 3.010 0 40 JGAB OC[C@H]1[C@H](O)C[C@@H](NCc2cccnc2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382184 JLAZZHRZNYJGKU-GXRSIYKFSA-N 458.484 3.248 0 40 JGAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NCc1ccccc1)OCO3 1224868 CHYNSQDAGUSKDM-LJQANCHMSA-N 451.548 3.313 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1 3320292 VDJGUCVDMRQADR-UHFFFAOYSA-N 467.547 3.200 0 40 JGAB CC1CCC(C(=O)N[C@@H](C(=O)NCCCN2CCN(c3ccccc3F)CC2)C(C)C)CC1 4762579 YLIFIVZSYLMXRW-SLXFGWRHSA-N 460.638 3.421 0 40 JGAB CCCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC 4887534 BHPPLUZZMFOJAN-GUQNMUHUSA-N 494.570 3.153 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)N1CC[C@H](C)Sc3ccccc31)c(=O)n2Cc1ccccc1 8720160 FOFHEDUDFDDSRD-SFHVURJKSA-N 489.601 3.345 0 40 JGAB O[C@@H](COc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1)CN1CCc2ccccc2C1 8833894 SXQYYQFUIJJVEI-VSGBNLITSA-N 488.628 3.283 0 40 JGAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)n1 8916259 ZZPVUTZLIJSWNN-UHFFFAOYSA-N 473.960 3.315 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)C(=O)[C@]31C 8951816 FBNICBOQSVVXBF-FZGANJODSA-N 452.555 3.295 0 40 JGAB biogenic Cc1ccccc1C(=O)N1CCC(C(=O)O[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1 9155275 VWKCUTPSOOHDHI-KRWDZBQOSA-N 472.563 3.033 0 40 JGAB O=C(Nc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 9283011 ROPFWPUAYDWOFA-UHFFFAOYSA-N 477.436 3.432 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CCc1c(C)n[nH]c1C 9378634 VZUXOFCPRRVFKX-UHFFFAOYSA-N 458.540 3.416 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(-c3ccccc3)s2)cc1 9404690 APDDHIGGRHQRMR-UHFFFAOYSA-N 475.592 3.346 0 40 JGAB COc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc(OC)c1 9405388 IENPJUDFRSYLAN-UHFFFAOYSA-N 477.546 3.291 0 40 JGAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 9465782 LGDXUKNKFSZVMO-UHFFFAOYSA-N 472.485 3.060 0 40 JGAB C[C@@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)CC1=Nc2ccccc2S(=O)(=O)N1 9529603 UIDBYBVBKCZRSC-MRXNPFEDSA-N 460.987 3.427 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)N(C)C1CCCCC1 9597116 IUQBBIWWPFIPPA-UHFFFAOYSA-N 486.590 3.395 0 40 JGAB COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c1 9713985 FVTNNXURQUYHLL-UHFFFAOYSA-N 476.533 3.465 0 40 JGAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665839 JJHNKNQGJAHANB-UHFFFAOYSA-N 471.418 3.331 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1 11758494 ODXIEELHMCHQSW-UHFFFAOYSA-N 466.498 3.316 0 40 JGAB COc1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 12361828 ZUCVVHWOYULYCE-QHCPKHFHSA-N 488.562 3.325 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1 12397178 CJOLJDBQPHRSKL-ZDUSSCGKSA-N 465.622 3.214 0 40 JGAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccc(Br)c2)c1 12557080 SGTNNQZAFZLGDQ-UHFFFAOYSA-N 471.354 3.321 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)c2C)cc1 12821038 VXJJVWYWGKSDHO-JOCHJYFZSA-N 470.533 3.380 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H](C)C(=O)N1CCCCCC1 12903147 NHGYBEKRCZKISH-KRWDZBQOSA-N 464.518 3.439 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508406 ANOHZSGTRDACMV-XMMPIXPASA-N 461.522 3.178 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509089 VJGUTBUOCNRYDF-VWLOTQADSA-N 475.524 3.416 0 40 JGAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCN2CCOCC2)cc1)c1cccc(Cl)c1Cl 13680549 YCCYQNKZISFJHS-UHFFFAOYSA-N 486.421 3.022 0 40 JGAB Cn1c(CCNC(=O)[C@@H]2CCCO2)nc2cc(NC(=O)COc3ccccc3Cl)ccc21 13730260 ALBJQPKVLYKEMM-FQEVSTJZSA-N 456.930 3.082 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccccc1Cl 13800844 LDTWXWBLPDQPFG-JKALPCAWSA-N 489.018 3.448 0 40 JGAB COCCNC(=O)CN1CCN(C(=O)c2oc3ccccc3c2CSc2nc(C)cs2)CC1 14183839 UBIMUVHKUSGAJP-UHFFFAOYSA-N 488.635 3.010 0 40 JGAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)Nc1cccc(F)c1 15672663 MHVRDDWJTJHHSK-STWLZBDKSA-N 451.590 3.480 0 40 JGAB biogenic,in-vitro CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)cnc32)cc1 16843420 DQXXRMCRIBETQU-UHFFFAOYSA-N 483.410 3.493 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 18158100 WMCBTDWCFPUABN-ROUUACIJSA-N 483.594 3.330 0 40 JGAB Cc1ccc2occ([C@@H](c3nnnn3C3CCCC3)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1 19219755 BSGBVAPRKIILHS-QHCPKHFHSA-N 488.548 3.343 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1ccccc1 19937850 FSAWKUCCKBSKJA-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Cl 20227882 SQJZPESNBAJAQI-UHFFFAOYSA-N 458.367 3.336 0 40 JGAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(COc3ccc(Cl)cc3)CC2)s1 20392364 RSDCEMPWOAXIFD-UHFFFAOYSA-N 451.980 3.043 0 40 JGAB COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s2)CC1 23139909 ATXURBYHSRUABT-UHFFFAOYSA-N 485.591 3.333 0 40 JGAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 23883227 SCGQTWTYUGJJCF-XBXARRHUSA-N 465.575 3.229 0 40 JGAB COc1ccc(C)cc1-c1csc(NC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)n1 29324023 MFLLOTQOHKASBA-SFHVURJKSA-N 453.499 3.325 0 40 JGAB CCS(=O)(=O)N1CCC(NC(=O)c2ccccc2SCc2cn3ccccc3n2)CC1 29809177 QHLNUNXOANIZAE-UHFFFAOYSA-N 458.609 3.171 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 31065414 ULJFIOMMKXXDOQ-CQSZACIVSA-N 491.338 3.310 0 40 JGAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc(F)c1 32216775 USYGQFNWKNKSDK-JOCHJYFZSA-N 499.564 3.430 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)Nc2ccccc2F)c[nH]1 32933173 RFHFHPMYEAFORU-UHFFFAOYSA-N 456.543 3.480 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(OC)cc3)[C@H]42)cc1 33821763 VKPTYGJAWYPTCK-ZFBQMQJZSA-N 460.486 3.047 0 40 JGAB CC1CCN(C(=O)Cn2cc(/C=C3\NC(=S)N(C)C3=O)c3cc(Br)ccc32)CC1 39556288 VIUGNIXCUXQGIX-MFOYZWKCSA-N 475.412 3.350 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)cc1 40148954 WYQVAFPEFWQVIT-HAOIUOIRSA-N 471.598 3.463 0 40 JGAB Cc1ccc(NC(=O)COc2ccccc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1 47154898 LLZHGRUOVZTCNI-STZFKDTASA-N 469.526 3.087 0 40 JGAB COc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NC5CC5)C4)nc23)cc1OC 49421351 CRHGLNDBFINLCE-CQSZACIVSA-N 454.552 3.164 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945212 IDWXNTWKLQQVEX-XMMPIXPASA-N 460.578 3.008 0 40 JGAB CC(C)[C@@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)CN2C)CC1 57774422 GKUWVUVTUGDHML-PWIZWCRZSA-N 454.537 3.186 0 40 JGAB Cn1cc(C(=O)NCC2CCN(C(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)CC2)cn1 62620564 TXJXECWDWUMXGP-UHFFFAOYSA-N 493.633 3.267 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2cc3c(cc21)OCCO3)NCc1ccc2c(c1)OCCCO2 64814345 QDRGTRJHKDPZEF-UHFFFAOYSA-N 463.412 3.304 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3OC)Oc3ccccc32)cc1 64986268 ASNOXMMQPZTHAW-JOCHJYFZSA-N 454.504 3.299 0 40 JGAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccccc3Br)c2C)c1 67322391 WXHAOJYNFOWRFN-UHFFFAOYSA-N 474.315 3.257 0 40 JGAB COc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc(=O)oc2c1 89467121 LAZNWZAALYGKAP-UHFFFAOYSA-N 464.543 3.461 0 40 JGAB COc1cccc(N2C[C@H](C(=O)OC3CN(c4nc5c(F)cc(F)cc5s4)C3)CC2=O)c1 90608026 CVYYVKKPGAFYCT-GFCCVEGCSA-N 459.474 3.368 0 40 JGAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)s4)CC3)O2)cc1 96036693 YIQIKQTUCOBFIB-JOCHJYFZSA-N 466.607 3.468 0 40 JGAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)c(OC)c1OC 96116716 YITQPUVNRXGZIB-SFHVURJKSA-N 451.570 3.457 0 40 JGAB CCS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(Cl)cc1 96521106 SLFLBGGVANQWAX-VHSXEESVSA-N 453.523 3.292 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)N1CCOCC1 214262290 RVKUCTWFNSBYNM-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 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CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223519933 JSEBYYFCZQIOQQ-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224645921 MBPMTEHAHVUOJR-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccccc1Br 224727237 ZPFVEHKTQKLGPT-UHFFFAOYSA-N 457.365 3.493 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1C 226057901 IWOJMDPFGQHMMH-UHFFFAOYSA-N 484.578 3.102 0 40 JGAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 257225671 FHHCEEOWQOYULH-URXFXBBRSA-N 492.060 3.305 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)c1 257273885 NIPGNCSJKJOWPV-QFIPXVFZSA-N 482.986 3.083 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1Cl 260743341 OZIIXVOTQLSXSP-INIZCTEOSA-N 497.013 3.473 0 40 JGAB C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 260836368 OQCOYSMNQNHTFF-AVRWGWEMSA-N 494.569 3.433 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1C 408656707 OBZKTLMHLIYWMT-AWEZNQCLSA-N 478.332 3.285 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1cccs1 408764917 ALHCQOPJAXZVEY-MTGKDYNDSA-N 454.573 3.259 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1OCC(=O)Nc1ccc(C)cc1 409141108 UEQJLMHKPQBSEX-LICLKQGHSA-N 456.476 3.142 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1ccnc1C 585272346 MKWHRZQHQWTBIL-AREMUKBSSA-N 485.556 3.061 0 40 JGAB Cc1cc(OC[C@]2(CC(N)=O)CN(C(=O)c3cnc4ccccc4c3)CCO2)ccc1Cl 585286792 QVPYSEPTXVDENK-DEOSSOPVSA-N 453.926 3.362 0 40 JGAB Cc1ccc(CN2CCC3(CC2)[C@@H](C(=O)NC2COC2)c2ccccc2C(=O)N3C(C)C)o1 1549166748 HOTKFRQGEKQSLJ-HSZRJFAPSA-N 451.567 3.086 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)N[C@H]3CC(=O)N(C(C)(C)C)C3)cc1)CC2 1565524355 JYHCYOQCPJNNCX-NRFANRHFSA-N 494.592 3.423 0 40 JGAB COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3)n2)c1 1361757 RZGCBPDYLHBVFD-UHFFFAOYSA-N 458.478 3.248 0 40 JGAB O=S(=O)(Nc1cc2ccccc2cc1NS(=O)(=O)N1CCCCC1)N1CCCCC1 1572974 BIMLJWAVIXDWIB-UHFFFAOYSA-N 452.602 3.125 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccccc1Cl 1809591 XCCPTWJRABSHBC-FNGUVFISSA-N 486.952 3.217 0 40 JGAB Cc1ccc(N2C(=O)[C@H](C(=O)N3CCOCC3)[C@H](c3ccc(N(C)C)cc3)C(C)(C)C2=O)cc1 2367820 GOKKDVQCOOJHDX-GOTSBHOMSA-N 463.578 3.219 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C 3405326 NVHPNCYFAQSHLK-UHFFFAOYSA-N 457.596 3.179 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)cc1 3422385 VSCGULXTMRRUPY-UHFFFAOYSA-N 468.984 3.100 0 40 JGAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@H]1COc2ccccc2O1 4383510 VEBVMASZCZIREK-SDUSCBPUSA-N 480.561 3.340 0 40 JGAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCC(C)CC3)c(=O)[nH]c2cc1OC 6148958 KDTDYCTVARAAGX-JOCHJYFZSA-N 452.559 3.468 0 40 JGAB Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccccc4F)nn23)cc1 8589433 UAVFWHPMUVCWAP-UHFFFAOYSA-N 457.556 3.385 0 40 JGAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCc2ccccc2)c2cccs2)cc1 8601338 ZRSURTSXMHIUNW-OAQYLSRUSA-N 456.589 3.047 0 40 JGAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 8636243 VVYWSGLEXVPZCI-AWRGLXIESA-N 489.085 3.151 0 40 JGAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccc(OC)c3)ccc2C)cc1 8686607 PFAMKNZCQVOWBN-UHFFFAOYSA-N 483.546 3.182 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1ccc(Br)cc1 8747805 CRIBYOKOQPXSEQ-BJMVGYQFSA-N 466.353 3.227 0 40 JGAB O=C1Oc2c(Br)cc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]12 8763278 ZLCHJXJCPAEMJD-BRDIYROLSA-N 493.154 3.187 0 40 JGAB CCNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(I)cc3)sc2c1 8768277 REMGBWRKXCOTDP-UHFFFAOYSA-N 487.344 3.451 0 40 JGAB CCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9119140 YPLGYWLRXIZIRM-UHFFFAOYSA-N 457.571 3.362 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)c1 9206054 OACPEVIZGJJEOF-UHFFFAOYSA-N 466.563 3.214 0 40 JGAB COc1cc(-c2nnc(COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)o2)cc(OC)c1OC 9284276 AREYAJXRKBLUHT-UHFFFAOYSA-N 482.898 3.176 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1 9631569 HDKMVZHRMDSTGN-UHFFFAOYSA-N 488.031 3.008 0 40 JGAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9833820 JZQDHHQFCDGYEV-OAQYLSRUSA-N 474.604 3.127 0 40 JGAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(c2ccccc2)CC1 10131928 XAOVOAZMWMUHHB-UHFFFAOYSA-N 453.340 3.022 0 40 JGAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 10343651 KQKSBBVTOWIDJN-UHFFFAOYSA-N 455.502 3.031 0 40 JGAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 10546793 RUTFECSZFASUGH-IERDGZPVSA-N 465.579 3.032 0 40 JGAB CCOc1cc(OCC)c(C(=O)CN2C(=O)COc3ccccc3C2=O)cc1Br 11615313 SUOORDDPLKUHEQ-UHFFFAOYSA-N 462.296 3.491 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3cc(Cl)ccc3F)cc2)C[C@@H](C)O1 11723943 XKITUTFTFZUCSQ-OKILXGFUSA-N 455.939 3.328 0 40 JGAB CC(=O)[C@@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@@]1(O)C(F)(F)F 12377593 AYGNXWODYGPIQA-AYBZRNKSSA-N 450.442 3.411 0 40 JGAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 12542316 OONGSFOKQTUNQM-UHFFFAOYSA-N 495.992 3.456 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1 12554299 CAFPKQXJQHSFKY-UHFFFAOYSA-N 490.582 3.219 0 40 JGAB Cc1ccccc1N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C 12708705 KXKZGEWVWSQSDO-JSRFKQPZSA-N 475.586 3.158 0 40 JGAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N 12710944 HBYVBADTGSHSSF-LJQANCHMSA-N 483.619 3.328 0 40 JGAB COc1cc(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc(Cl)c1OC 12762100 ZHPIMACWHRUZKV-UHFFFAOYSA-N 452.960 3.462 0 40 JGAB CC(C)C(=O)N[C@H](C)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12890971 ATEWKMQGWGDVCJ-SHLUWWQESA-N 458.367 3.307 0 40 JGAB COc1ccc(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)cc1S(=O)(=O)N1CCOCC1 12938004 DTVMITIVJSUTPS-KRWDZBQOSA-N 483.011 3.336 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCC(=O)Nc1ccc(F)cc1 12972070 LDIJFEQCPPUHKO-UHFFFAOYSA-N 495.598 3.319 0 40 JGAB Cc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12975370 UNNXSHGFKIRCFO-GOSISDBHSA-N 458.580 3.434 0 40 JGAB Cc1ccc(OCCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 13001889 JMWYLCQEYCFLTC-UHFFFAOYSA-N 484.556 3.478 0 40 JGAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3c4ccccc4C[C@@H]3C)C2=O)cc1OC 13038858 MSIYOSPRQAKFFA-VOMLJKFNSA-N 481.574 3.308 0 40 JGAB Cc1cc(C)c(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(C)c1 13061003 ROCOQYKXAUTGOU-UHFFFAOYSA-N 474.579 3.301 0 40 JGAB CS(=O)(=O)c1cccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)c1 13296258 CFYNAZZIWZNFDX-UHFFFAOYSA-N 457.512 3.089 0 40 JGAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1)N1CCC(O)CC1 13687788 HWAJTWOYHKOFIU-UHFFFAOYSA-N 451.957 3.347 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](C)(c3cccc4ccccc34)C1=O)CC2 14076754 FVEJIBKOHGIMRT-HHHXNRCGSA-N 473.529 3.209 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15039756 ARFNRGXYTOFAIJ-UHFFFAOYSA-N 488.560 3.233 0 40 JGAB Cc1ccc(Cl)c(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 15316931 TVARUANVZMVOIU-UHFFFAOYSA-N 494.013 3.287 0 40 JGAB COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741571 OKODVHUOINCGNL-DEOSSOPVSA-N 490.556 3.464 0 40 JGAB O=C(NCc1cccs1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844249 AUPAUVXSIRQWOY-UHFFFAOYSA-N 465.597 3.390 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 16848544 ZQQOALOQGRUAOD-UHFFFAOYSA-N 475.548 3.295 0 40 JGAB COc1ccccc1N1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19220760 VWAGFXYSELCVLR-DEOSSOPVSA-N 487.608 3.498 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c(C)c1 21884461 ZUTCVKFQRKDSPA-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697672 BWIGENQPOWAEOO-NRFANRHFSA-N 463.962 3.026 0 40 JGAB Cc1c(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)c(=O)n(-c2ccccc2)n1C 22798084 QDBOHOOODFAVEA-UHFFFAOYSA-N 469.589 3.394 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(C(=O)Cc3cccs3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108567 XGYVREGJGMJCQU-UHFFFAOYSA-N 489.601 3.308 0 40 JGAB O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 25330282 BAPXEOYCQOUUNG-UHFFFAOYSA-N 493.891 3.044 0 40 JGAB COc1ccccc1/C=C\C=c1/sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O 26779402 GBKIHZLWRZACOZ-RVJNVFBMSA-N 451.504 3.065 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)Nc1ccc(Br)cc1 32640206 CVKZAWUUQFSNCR-RDJZCZTQSA-N 498.399 3.302 0 40 JGAB CC(C)CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)C2=O)cc1 32814463 FFVJYEGPZSCVKI-VWLOTQADSA-N 498.605 3.166 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1nc2ccccc2[nH]1 32819148 KNIRAEFJRDUIQD-HIFRSBDPSA-N 462.959 3.165 0 40 JGAB CN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)S(=O)(=O)c1ccc2c(c1)OCCO2 32842600 HRDBANIRVZAQGB-UHFFFAOYSA-N 474.535 3.149 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2C)cc1 35291696 BSXWZJCSFNFUDY-UHFFFAOYSA-N 499.540 3.352 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)CC1 36385369 OTDCNVHBERXADL-HSZRJFAPSA-N 460.619 3.015 0 40 JGAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)n1 36397379 KREZCWBPKXWDQQ-UHFFFAOYSA-N 491.573 3.265 0 40 JGAB O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(c2nc3ccccc3[nH]2)CC1 36594895 UMAVIUBOEKIVMN-HXUWFJFHSA-N 489.532 3.103 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCc1ccc(Br)s1 40039321 GHOUEFLSNIITFG-AWEZNQCLSA-N 451.433 3.234 0 40 JGAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN(C/C=C/c2ccccc2)CC1 95475348 NAJXSDDYNCZHGO-FMIVXFBMSA-N 450.627 3.298 0 40 JGAB COC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 101172434 RSRKZWWSCVEPRW-DOTOQJQBSA-N 476.714 3.318 0 40 JGAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3)nc2n1 104658146 UMCXHDCWNJNXML-YLAKUSLOSA-N 468.583 3.096 0 40 JGAB COc1cccc(NC(=O)c2ccc3nnc([C@@H]4CN(Cc5ccccc5)CCN4C)n3c2)c1 107189334 LVTYFEDWGQWBPT-QHCPKHFHSA-N 456.550 3.479 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(Cl)c1 216367955 VECBXTBHWBJKOW-UHFFFAOYSA-N 480.955 3.160 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222603534 VCFCMIMHQZSXBP-CYBMUJFWSA-N 490.384 3.062 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223098072 HGBGUPGZQGUGCF-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223863083 NDRONHIPQHJQEJ-LIRRHRJNSA-N 473.016 3.166 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccc(I)cc1)S(C)(=O)=O 223881098 QPCSOBWBLGVLHX-UHFFFAOYSA-N 488.347 3.485 0 40 JGAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224747826 HJRFWAWKTQPTCD-JOCHJYFZSA-N 498.020 3.172 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224824689 NBYSZEWQKKSSOX-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 225370098 RMGLLEYSZMDKPJ-ZWKOTPCHSA-N 458.555 3.423 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C1=O)Nc1ccc(Cl)cc1 245229262 SBGLIQTXHWBQOE-YXCVBLAPSA-N 487.990 3.227 0 40 JGAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1 408578701 LPQDTDBFZQTYPE-OAQYLSRUSA-N 489.576 3.077 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@@H]21 408644249 SFLFDAMAPNUWEN-FLBJFFONSA-N 462.477 3.486 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 408654339 BIDUREMNQYHUAD-ATZDWAIDSA-N 450.491 3.416 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408669367 WFKNOZOPWQWXDQ-FJFAMUBHSA-N 488.540 3.013 0 40 JGAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4C)CC3)CC[C@@H]2O)c1 585287308 MKHIOCZIWWBGOR-XCZPVHLTSA-N 468.638 3.128 0 40 JGAB Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)cc1F 643559121 MUZNDZLOBJPWEP-MRXNPFEDSA-N 475.948 3.337 0 40 JGAB Cc1c(Cl)cccc1C(=O)NC[C@H]1Cc2c(nn(C)c2C(=O)NCc2ccccc2)CO1 1565556631 YJEYUPIQHWUNOK-QGZVFWFLSA-N 452.942 3.183 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1O 980775 UHCVGFHAXXGOHH-OQLLNIDSSA-N 464.259 3.488 0 40 JGAB CCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccc(NS(C)(=O)=O)cc1 1222253 MHIPIGFMNYIBBX-HUUCEWRRSA-N 451.618 3.218 0 40 JGAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(O)cc2)cc1OC 1442246 BMXXCXZNZMYNKQ-OAQYLSRUSA-N 468.531 3.164 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)sc2c1CCCC2 3379137 HIUNIOKVDIZQOS-RCDICMHDSA-N 480.608 3.128 0 40 JGAB COc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc(OC)c1 3525513 ZTODDJWMQRBLDJ-UHFFFAOYSA-N 496.541 3.251 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6281289 BDSFFCTYIHCTBJ-QFIPXVFZSA-N 491.527 3.465 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CC(C)(C)CC(=O)O)n(C)n2)cc1OC 8635489 BNJUQZPCGKZPIU-SXLOBPIMSA-N 498.624 3.289 0 40 JGAB biogenic,in-vitro Cc1cc(C)c(NC(=O)CNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c(C)c1 8705115 WFMZQMNBEYUEER-CYBMUJFWSA-N 452.580 3.263 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cc(=O)n4ccsc4n3)CC2)cc1 8825181 IQRBDAXINVJGRY-UHFFFAOYSA-N 475.592 3.024 0 40 JGAB COc1cc(OC)c(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1Cl 8994606 YTCNSNZHGOIWAK-RCDICMHDSA-N 490.896 3.173 0 40 JGAB biogenic CCN(C(=O)[C@H](C)OC(=O)c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1)[C@H]1CCS(=O)(=O)C1 9051037 RTZBGGMABWRUPV-UWJYYQICSA-N 497.573 3.293 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C 9095926 PVGANLHLROKNAV-INIZCTEOSA-N 471.612 3.402 0 40 JGAB COc1ccc(CNC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1OC 9125017 HHGSOXXZKSHIDU-HHHXNRCGSA-N 473.529 3.010 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1 9411502 WYWNAPIYXLHYAG-UHFFFAOYSA-N 467.576 3.103 0 40 JGAB NS(=O)(=O)c1cc(Cl)c(NC(=O)CSc2nnc(-c3ccccc3)o2)c(Cl)c1 9491330 YJNYZNUPDLVFNF-UHFFFAOYSA-N 459.336 3.422 0 40 JGAB CCn1c(CSCCOc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9507102 RKBAVAUIFWANMU-UHFFFAOYSA-N 491.635 3.398 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9596694 QVAOWJCMXSICOZ-OXQOHEQNSA-N 488.997 3.474 0 40 JGAB COc1cc(OC)cc(-n2nnc(-c3nsc(NC(=O)c4ccccc4OC)n3)c2C)c1 9638975 DSGMIZABXRUQNI-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1 9668965 IGTVBEBQWVBODU-UHFFFAOYSA-N 495.557 3.187 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cccc(-n4cnnn4)c3)c2C)cc1 9670344 ORNAINJUHJALFI-UHFFFAOYSA-N 459.506 3.372 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc(Cl)ccc1Cl 9782841 ODCWPBHEOYETBA-UHFFFAOYSA-N 461.323 3.048 0 40 JGAB Cc1nc(-c2cccs2)sc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9854923 RNDSWDJDSBSPHO-UHFFFAOYSA-N 469.635 3.192 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccccc1I 9963110 YADXIEUYZHKGET-UHFFFAOYSA-N 490.388 3.457 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(Br)cc1Cl 9983103 LHTNFDIDMZCHAQ-UHFFFAOYSA-N 477.764 3.379 0 40 JGAB COc1ccc(S(=O)(=O)CCCC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 10218729 USWFGQZIHLJGFD-UHFFFAOYSA-N 459.593 3.208 0 40 JGAB CCc1cccc2sc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccc(OC)cc3)nc12 10219249 JFYXTEZKMFZRKI-UHFFFAOYSA-N 461.609 3.236 0 40 JGAB CCOC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(=O)OCC)oc2c1 11868198 RKWCOIBSZHKJMR-UHFFFAOYSA-N 454.431 3.350 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12793861 WLHCEOVIIXMJKA-HJFDCUHHSA-N 489.638 3.091 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)CC1 12795600 LTUCIJJHFDYQQR-UHFFFAOYSA-N 499.524 3.089 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12853408 HUZZXQYZKFNMQZ-UHFFFAOYSA-N 476.961 3.428 0 40 JGAB Cc1ccc(-n2nnn(CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)c2=S)cc1 12927181 CLJKKBRFDSYKNO-QFIPXVFZSA-N 474.594 3.040 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F)CC2 12980638 LWHUZNDTBRIUJE-UHFFFAOYSA-N 465.472 3.178 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 13042043 ASEKZSVBZSJZRB-UHFFFAOYSA-N 462.446 3.498 0 40 JGAB CCn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1cccs1 13254486 KZCHZYXEDFOYIO-MRXNPFEDSA-N 455.565 3.412 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=S)Nc4ccccc4)ccc3N3CCC[C@H]32)C1=O 13591313 DVWLLHZNAHOPNX-IBGZPJMESA-N 463.563 3.057 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CCC(N)=O)N[C@]12C(=O)Nc1c(C)cc(Cl)cc12 13592290 VYPAMOWJYKCUQI-UIMAMFOWSA-N 491.375 3.340 0 40 JGAB Cn1ncc2c(N3CCN(C(=O)c4cc(-c5ccccc5)nn4-c4ccccc4)CC3)ncnc21 14731148 AOGZHENHZNNVAC-UHFFFAOYSA-N 464.533 3.178 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)S(C)(=O)=O)cc1 15019669 HIMAMYGBHYNWDO-KRWDZBQOSA-N 473.624 3.059 0 40 JGAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 15739229 LOXNIPUVDSXNPH-UHFFFAOYSA-N 460.596 3.170 0 40 JGAB CCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1 15780649 WZQNHOSQOIUCNF-UHFFFAOYSA-N 462.543 3.186 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 16756893 TZMAOWCZRPIGKE-XBXARRHUSA-N 457.533 3.461 0 40 JGAB COc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 16844233 OQWHHTXIEZTBAC-UHFFFAOYSA-N 489.594 3.337 0 40 JGAB CCOc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 20040859 PNDMELJUDRGXHC-QHCPKHFHSA-N 452.532 3.358 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 21742667 VDBLVMSNRUABLE-YZRCCWSCSA-N 469.582 3.192 0 40 JGAB O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NCCc1ccccc1 21942575 FDECPSQSZHXLDN-UHFFFAOYSA-N 453.951 3.456 0 40 JGAB COc1cc(C(=O)N2CCCCC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254581 VPYSKJUNEHSIHI-UHFFFAOYSA-N 450.532 3.435 0 40 JGAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCCC1 24190852 DTEWWEHVRQTGOT-UHFFFAOYSA-N 457.596 3.352 0 40 JGAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)Cc4ccc(N5CCCC5=O)cc4)CC3)n2)cc1 24823304 QROCTIGPSWEMJF-UHFFFAOYSA-N 487.604 3.491 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCOCC1 26117519 XKFCJGNDSGGGKQ-UHFFFAOYSA-N 491.635 3.068 0 40 JGAB Cc1cccc2c(=O)n(CCC(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cnc12 27106401 OFKJYAGAJSNIHM-UHFFFAOYSA-N 458.484 3.458 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)Nc1cccc(Cl)c1 32640158 YCJUQTBQIPFSKX-RDJZCZTQSA-N 471.938 3.332 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 35362494 XJKOBUNYLVDZCX-NRFANRHFSA-N 498.630 3.166 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N(Cc1ccco1)C1=CCCCC1 35362516 OJVCVQAGQMETLT-UHFFFAOYSA-N 479.549 3.351 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2c(C)nn3CC)cc1 35374107 ORRUNKKOOHWFPN-UHFFFAOYSA-N 463.513 3.077 0 40 JGAB CCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)cc1 35558739 GANUEPKOUXVSBM-IBGZPJMESA-N 482.606 3.194 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1Cl 44946092 ZUTXGRNBUDDKFH-HNNXBMFYSA-N 476.986 3.314 0 40 JGAB CCOC(=O)NC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)CC1 57996004 KWFOKTVVUCUDIC-UHFFFAOYSA-N 463.531 3.286 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)Cc1cn2cc(Cl)cc(Cl)c2n1 65564978 OXFNGTNIURGMTM-UHFFFAOYSA-N 469.350 3.272 0 40 JGAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)cc1 85419062 OGBTXWYUPRCYQA-MGPIKTQBSA-N 494.544 3.203 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CCc4ccccc4C3)n1C)CC2 96115449 VHCQHCYHLSJZJW-UHFFFAOYSA-N 475.589 3.225 0 40 JGAB biogenic C[C@@H]1[C@H](NC(=S)NC(=O)C[C@@H]2CC3C[C@@]45CC2C[C@@]4(C3)C5)C(=O)N(c2ccccc2)N1C 100928333 ONNUZTKLBFCWFK-INKPCPAJSA-N 452.624 3.234 0 40 JGAB CC(C)n1[nH]cc/c1=N\C(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1N 103390713 PTEQNBOBCZDZDQ-ZSEHCBJVSA-N 454.581 3.157 0 40 JGAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)CC1 103463378 FPJSWANWJZHUTD-MXEMCNAFSA-N 458.562 3.011 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O)c(Cl)c3Br)C2=O)o1 110157787 GIQAFSWACZGYDF-YHYXMXQVSA-N 485.674 3.289 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223477803 OWYHCNDHRROGCB-HSZRJFAPSA-N 481.618 3.202 0 40 JGAB C[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223698233 RKUYGBWCEBMGOK-QGZVFWFLSA-N 476.595 3.105 0 40 JGAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc21 223895901 ISBNRRJYGYOSGL-ZDUSSCGKSA-N 454.595 3.087 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2cccc(C)c2C)cc1I 223923984 GNZJWQBUEMXTBG-UHFFFAOYSA-N 461.321 3.274 0 40 JGAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 224083779 KQFBOFVIYNEWFI-UHFFFAOYSA-N 458.624 3.473 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224152243 JRIWJGIODFXWLF-NRFANRHFSA-N 480.030 3.358 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224494119 YOYFHDWTGLUSPZ-LJQANCHMSA-N 494.057 3.338 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2cccc(SC)c2)S(C)(=O)=O)cc1 224803922 FSQHDWUGEZPCEM-UHFFFAOYSA-N 452.598 3.159 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)s1 224909121 AFQFDMRGXKYTJV-UHFFFAOYSA-N 487.607 3.296 0 40 JGAB O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225079426 DGUJJIVJQQOURF-UHFFFAOYSA-N 455.536 3.203 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC 225555451 FXSIZGRSEUQPPJ-QGZVFWFLSA-N 466.987 3.417 0 40 JGAB COc1cc(CN(C)C(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc(OC)c1OC 225918800 WXMZCNHNUMGEQR-UHFFFAOYSA-N 475.339 3.448 0 40 JGAB CC[C@@H]1CCCCN1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 260529588 OCGOULNGMGZOPG-BJKOFHAPSA-N 463.688 3.432 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1 260761233 SSXNBZCRULZLIZ-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1C 260833483 XBAZCKUXZSDMSK-CQSZACIVSA-N 467.385 3.364 0 40 JGAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)CC1 408635689 HHMXZXJZJIZBJH-UHFFFAOYSA-N 472.394 3.337 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1 408650489 BAGJRTFZQNMEMU-HSZRJFAPSA-N 499.567 3.497 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cc(Cl)ccc1Cl 408658913 RXKMHCRMOBCUCK-GFCCVEGCSA-N 484.723 3.322 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 409119312 RXYGSUSVNKBNBU-UHFFFAOYSA-N 451.976 3.439 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 409147175 VEJISBVCBHQVSC-UHFFFAOYSA-N 474.320 3.013 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1O 409234771 MHOVYHBIXLSHED-OVCLIPMQSA-N 464.259 3.407 0 40 JGAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1 511990573 PBPJBNCKTJYHRT-UHFFFAOYSA-N 475.596 3.300 0 40 JGAB O=C([C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 526052524 LMTBLHZUJXDZBY-JLRUASKGSA-N 453.542 3.061 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1cccn1 585281503 KKBROIXFLPPOLN-DQEYMECFSA-N 487.984 3.001 0 40 JGAB O=C(COc1ccccc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574971 GKVRUWJPOFAXIR-UHFFFAOYSA-N 466.578 3.372 0 40 JGAB COc1cccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1 1376272 PTLJOPNTNRRIOZ-XMMPIXPASA-N 459.506 3.082 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(Br)cnn3C)cc2)cc1 2764680 OUNBGWMXACUXGC-UHFFFAOYSA-N 465.329 3.244 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cn1 3437934 HTUCBVWHWCZDDB-UHFFFAOYSA-N 451.932 3.095 0 40 JGAB COCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1cc(OC)cc(OC)c1 6904852 HDQULEHQCZDUKW-LJQANCHMSA-N 461.902 3.170 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 8751052 NFDZRZCAQGFPDX-QGZVFWFLSA-N 488.562 3.125 0 40 JGAB COCCc1ccc(-c2csc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)n2)cc1 8772251 JVGQDTBDYCHIKM-UHFFFAOYSA-N 476.558 3.009 0 40 JGAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)[nH]n2)c1 8845575 OYFKULGVPMMJIS-IAGOWNOFSA-N 484.578 3.449 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 8878619 KKIKPMAQOUFERY-IBGZPJMESA-N 479.484 3.386 0 40 JGAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)c1ccc3c(c1)CCCN3S(C)(=O)=O)C2=O 8882976 YBMLQUDJLBLGLR-UHFFFAOYSA-N 489.638 3.499 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc(C)n(Cc2ccco2)c1C 9052159 PHDTVUYDFJSURN-UHFFFAOYSA-N 473.551 3.100 0 40 JGAB COc1ccc(N2C(SCCCOc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9060645 JUDFPNLSDLIKJS-OALUTQOASA-N 462.593 3.248 0 40 JGAB Cc1[nH]c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1Cc1ccccc1 9154031 QBHGYFOHZFCRQS-UHFFFAOYSA-N 484.647 3.075 0 40 JGAB COc1cccc(NC(=O)c2ccccc2N(C)C(=O)CCC(=O)Nc2cccc(-n3cnnn3)c2)c1 9223485 DKZHMJGEUKVLAD-UHFFFAOYSA-N 499.531 3.305 0 40 JGAB CCc1nnc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 9227153 SAUXRJDWTYBWDS-CYBMUJFWSA-N 453.499 3.484 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1 9302354 DGWFAISJWCHJRT-INIZCTEOSA-N 465.579 3.386 0 40 JGAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9410959 GSEOJMAJLUJRPW-IRXDYDNUSA-N 450.969 3.386 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccc(OCc4ccccc4)c3)n(CCO)c12 9465817 LQIFIBSYRDBISJ-UHFFFAOYSA-N 468.513 3.173 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 9562142 YRCDDVYVFJGEST-KZULUSFZSA-N 455.296 3.039 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9605856 BCPXRYVWDTWPFI-UHFFFAOYSA-N 457.552 3.442 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(F)c3)CC2)nc1 9666874 QJAJHIFIOGSISY-UHFFFAOYSA-N 497.596 3.197 0 40 JGAB COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4C[C@H]3C)cc2=O)cc1OC 9716566 HXGPSSCRYBSENW-GOSISDBHSA-N 478.545 3.346 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3oc(C)nc3c2)c1 9869146 HEPJZGSZINZCNH-UHFFFAOYSA-N 472.567 3.256 0 40 JGAB COc1ccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC3CC3)nnc2[C@@H](C)N2CCCCC2)cc1 10398870 HETOMKHRLBXQOD-CVEARBPZSA-N 472.615 3.292 0 40 JGAB O=C(OCc1nccn1C(F)F)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 11391004 BTCUPBZJCKIJQB-UHFFFAOYSA-N 467.416 3.441 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)C(=O)N1CCC(Cc2ccccc2)CC1 11768767 JGWKCZYVGSWEDP-NZQKXSOJSA-N 499.681 3.256 0 40 JGAB O=C(N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 12310266 PKGQRTYPWLKLBV-UHFFFAOYSA-N 461.545 3.215 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(C4CCCCC4)CC3)c(=S)[nH]c2c1 12415902 GTEKJDMADQBDTM-UHFFFAOYSA-N 472.611 3.103 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c1 12604877 GDQRVBHDYHERBC-INIZCTEOSA-N 459.593 3.185 0 40 JGAB CS(=O)(=O)N1CCC(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 12787191 HCCYJYDDFINCJP-OUKQBFOZSA-N 464.591 3.152 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1 12797921 BBBLRQWFPNDXNP-UHFFFAOYSA-N 477.502 3.120 0 40 JGAB O=S1(=O)CC[C@@H](N2CCN(c3ncnc4cc(-c5ccc(Br)cc5)sc34)CC2)C1 12853826 RAMZMSDEYMRACC-MRXNPFEDSA-N 493.452 3.430 0 40 JGAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2cccc(F)c2)nn1-c1cccc(C(F)(F)F)c1 12902217 FRLPJDUNHSATLK-UHFFFAOYSA-N 462.403 3.410 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 12939747 NKSXBMJCPNRKNF-QGZVFWFLSA-N 452.408 3.002 0 40 JGAB Cc1cc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl 12981855 FJQBUQGDQZGNIC-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 12996773 FEFCQBIITBOIMC-MDDUGHTDSA-N 450.944 3.382 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1C)CC2 13002532 RGETXYHENOZOHS-UHFFFAOYSA-N 490.398 3.230 0 40 JGAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3cccc(C(F)(F)F)c3)cc2)CC1 13010101 HNNMDDRWJDKUJT-UHFFFAOYSA-N 485.528 3.438 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccccc5F)CC4)nc32)c1 13083113 NEMVWHBNQFYYRR-UHFFFAOYSA-N 496.568 3.299 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O 13113354 JFKYRKFONPWYBX-NRFANRHFSA-N 456.506 3.072 0 40 JGAB C[C@@H](Sc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 13568121 PEULVUIHSDPSCZ-GFCCVEGCSA-N 473.942 3.247 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 13584661 NBCMQLRPBNPIDF-UHFFFAOYSA-N 484.574 3.267 0 40 JGAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(OC)c(OC)c4)s3)CC2=O)cc1 13944291 UERXMIIXLUSTRE-CQSZACIVSA-N 454.508 3.337 0 40 JGAB O=C(NCCN1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1Br 13985406 GPITWNHHYPSNLF-UHFFFAOYSA-N 495.215 3.399 0 40 JGAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1CCN(C(=O)C2CC2)CC1 14110552 UHSIDLSIDHLCCD-UHFFFAOYSA-N 460.372 3.222 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN(C)C(=O)c3ccc(NC(=O)c4ccco4)cc3)CC2)c1 14166114 KTRNZOJFYLRGRQ-UHFFFAOYSA-N 474.561 3.257 0 40 JGAB COc1c(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)cc2ccccc2c1Br 14270041 SZLSFMYGDDRMIU-UHFFFAOYSA-N 463.361 3.380 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(Br)ccc1OC 16154489 MZYOSUWJGIGKSB-UHFFFAOYSA-N 460.302 3.062 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Br)cc2)CC3)cc1 17050859 SNQQTWRYTBKCEN-UHFFFAOYSA-N 479.396 3.411 0 40 JGAB COC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20016145 YSVQQMZYEAAOHO-ZDUSSCGKSA-N 462.549 3.310 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1OC 20019289 WOWJCUVPAMUYJP-MRXNPFEDSA-N 462.568 3.181 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cccc(Cl)c1Cl 20456512 KRDQYBBYGOKLMV-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB O=C(O)C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 20463442 SESQJTSCYYBQMF-SFTDATJTSA-N 451.571 3.239 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc2ccccc2c1 23230827 VQVGCEFUZUKXKC-UHFFFAOYSA-N 480.517 3.215 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 23499008 DMHGQNWCCJWENL-UHFFFAOYSA-N 456.454 3.481 0 40 JGAB Cc1cc(CSc2ncccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)no1 23908483 OYOKITCOLSYXLT-UHFFFAOYSA-N 452.536 3.357 0 40 JGAB Cc1cc(C)cc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccc(Br)cc3C2=O)c1 24522527 DQPJFHWPVDHOKP-GOSISDBHSA-N 493.379 3.104 0 40 JGAB CC(=O)Nc1ccc(N(C[C@H](O)Cn2nc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 31903746 SNMXKNOJIZSXKH-JOCHJYFZSA-N 456.568 3.023 0 40 JGAB COc1cc(-c2nnc(SCc3nnc4n(C)c(=O)c5cc(C)ccc5n34)o2)cc(OC)c1OC 32931594 GAPXKNFAEBTDAS-UHFFFAOYSA-N 494.533 3.258 0 40 JGAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 33563529 PTQYGEVIQCEVIL-KRWDZBQOSA-N 499.040 3.400 0 40 JGAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)C(C)C)cc1 35105123 MBVASGANBOUZAG-KRWDZBQOSA-N 474.612 3.447 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(C)(C)C)cc2)C(=O)N3)cc1 35432462 SDSSZKBBEIDPHS-UHFFFAOYSA-N 455.580 3.093 0 40 JGAB NC(=O)c1ccccc1NC(=O)CSc1ncnc2nc(N3CCc4ccccc4C3)sc12 35533799 ABXSJFFVAYBPFT-UHFFFAOYSA-N 476.587 3.479 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1 36594936 QKVCVHLWWBFUSQ-DHIUTWEWSA-N 474.648 3.237 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1 40161677 BUNWRJBMFGWTQH-UHFFFAOYSA-N 459.380 3.062 0 40 JGAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318472 DFYNRXVGTGDBJP-NRFANRHFSA-N 472.586 3.155 0 40 JGAB CCCCCCNC(=O)[C@H]1CCCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C1 62590091 QSDQNANNEKILQY-KRWDZBQOSA-N 491.430 3.484 0 40 JGAB CCCCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2cc(C)[nH]c2c1=O 67238510 OCVYBNKUYZZJBK-UHFFFAOYSA-N 457.575 3.413 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc2c(c1)OCCCO2 69581636 CHEXKKIDFMLIKH-HSZRJFAPSA-N 451.523 3.067 0 40 JGAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C(=O)N3CCCCC3)C(C)C)CC2)cc1 95471257 OEZFUZFFPPDIQH-BBHUYCHWSA-N 477.671 3.233 0 40 JGAB CC(=O)Nc1ccc(C(=O)COC(=O)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(F)c1 103395882 JPZYYDCDNNCDAB-KKQCZIFWSA-N 464.921 3.204 0 40 JGAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 103518623 DPWAJXDWGSQAJN-DYVMYPEFSA-N 472.328 3.433 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1c(F)c(F)cc(F)c1F 113480826 RKPZBKVCXHUZFQ-QWRGUYRKSA-N 471.501 3.481 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCNc1ccnc2cc(Cl)ccc12 222641013 PTNDOPWFEUQSOL-UHFFFAOYSA-N 488.997 3.280 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccco2)s1)c1ccccc1Cl 222711232 DWIOHNGYCSTURU-UHFFFAOYSA-N 458.974 3.249 0 40 JGAB CN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 222888826 AVOVPPCDFFOUQR-UHFFFAOYSA-N 496.983 3.376 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222915423 YWMUAAZJYZHGNG-NRFANRHFSA-N 494.057 3.481 0 40 JGAB Cc1ccc(CN(CC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)cc1 223207742 UJGGIOZGPWDSDW-UHFFFAOYSA-N 462.959 3.119 0 40 JGAB COc1cc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(C)c1 223235143 YDIRPVFLGRBENI-UHFFFAOYSA-N 468.597 3.296 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)s1 223660444 HZJDRJUXDDZDKI-KRWDZBQOSA-N 492.604 3.254 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 223758169 DXUKSPYOJDRHBD-UHFFFAOYSA-N 454.976 3.433 0 40 JGAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3C)no2)S(C)(=O)=O)cc1 223774207 GTRBABAMAFSZOH-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)N1CCCCCC1 224037183 MDMDFDWSFVZZHD-UHFFFAOYSA-N 450.532 3.208 0 40 JGAB Cc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 224179244 OJUVSRTYYWENFG-UHFFFAOYSA-N 482.986 3.161 0 40 JGAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224361345 XCBCFRHLQLJYIW-UHFFFAOYSA-N 454.951 3.216 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224823291 YQEPGCPYAUBBOR-SFHVURJKSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)NC(C)C 224830252 OABLVBNBOMDEHN-UHFFFAOYSA-N 459.612 3.298 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226085794 KSHFQUKQOATQCX-UHFFFAOYSA-N 472.567 3.490 0 40 JGAB COC(=O)CC[C@]1(C)[C@H](C(C)(C)O)[C@H](O)C[C@@]2(C)Oc3c(C)c4c(c(OC)c3C[C@H]12)C(=O)OC4 253374242 LQLBJBHPDHBGLH-GFPFERCKSA-N 476.566 3.095 0 40 JGAB endogenous,in-man Cc1ccc(N2C[C@]3(CCCN(C(=O)c4ccc(-c5cnn(C)c5)nc4)CC3)OCC2=O)cc1 257309895 UCVQZJFWMVRTRG-AREMUKBSSA-N 459.550 3.219 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@@H]21 408648450 YFFLXTLTFFTYKM-RUHLTRSKSA-N 462.477 3.486 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1 408655199 LLBMDKBFJOEJCD-HSZRJFAPSA-N 499.567 3.443 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@@H]2c2ccc(Cl)cc2)cc1 409061150 WGUGYUSUVQZBJP-LMOLPZMTSA-O 464.929 3.373 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C(=O)O)c3cccnc3)cc2)c1C 585120905 VLJPHWCEOLPLQB-QFIPXVFZSA-N 481.574 3.349 0 40 JGAB COCC12CCCCN(C(=O)c3cc(C)n(C)n3)CCOc3ccccc3C(=O)N(CC1)CC2 643575324 PAZPVHKALUTPCV-UHFFFAOYSA-N 468.598 3.302 0 40 JGAB CC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3[C@H]2CC=CCc2ccccc2OCC(=O)N3C)cn1 1615525392 HCBWEBRMNPXVHQ-FGZHOGPDSA-N 462.550 3.053 0 40 JGAB COc1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 891529 UHIMGEJMIPUQSI-UHFFFAOYSA-N 468.579 3.069 0 40 JGAB C[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc12 930525 MDWAEJMKDRCWKO-QGZVFWFLSA-N 491.617 3.128 0 40 JGAB O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1nc[nH]c1C(=O)N1CCOCC1 1517365 STMMWPBFUVJEPJ-UHFFFAOYSA-N 483.322 3.128 0 40 JGAB CC[C@H](C)NC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 2274981 GBUZYMOWHHJSEM-INIZCTEOSA-N 468.529 3.244 0 40 JGAB CC[C@]1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN(C)C)ncnc4c23)CO1 2371590 VKOVTRRGQJASBF-HSZRJFAPSA-N 456.616 3.291 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c(C)n1C[C@@H]1CCCO1 3384398 HYNSCAKKGVOYEM-HNNXBMFYSA-N 453.944 3.381 0 40 JGAB C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)NCc1ccc2c(c1)OCO2 3480800 UFJQOUKNZIAIRI-OAHLLOKOSA-N 472.453 3.078 0 40 JGAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 6601071 KMDAVRNVSJELKP-HXUWFJFHSA-N 497.577 3.263 0 40 JGAB COc1cc([C@@H](c2cc3c(cc2OC(C)=O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC 8652485 QCPLQDOLYREFLZ-QHCPKHFHSA-N 458.463 3.293 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1 8724421 LRJKLQKDDBJTMN-UHFFFAOYSA-N 453.520 3.062 0 40 JGAB CN(Cc1ccccc1N1CCCC1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8776099 SQCFOGIXSVFZSL-HXUWFJFHSA-N 459.587 3.485 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O)c1ccc2c(c1)OCCO2 8993752 CRDFUQJGPCPREF-URXFXBBRSA-N 471.941 3.392 0 40 JGAB CC(=O)Nc1ccc2c(c1)C[C@@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@@H]1CCCCCN21 8997167 ZZLAZUDGXVUESH-NVQXNPDNSA-N 460.534 3.215 0 40 JGAB O=C(Nc1c(-c2ccc(F)cc2)nc2sccn12)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9056696 JSVDNKPKCKUWSF-UHFFFAOYSA-N 486.550 3.475 0 40 JGAB CCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1 9142235 UVNMIIYVPCSMGW-UHFFFAOYSA-N 452.565 3.364 0 40 JGAB NC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9199309 WGEVZFQYJPMAOR-QSGNWFJVSA-N 453.473 3.284 0 40 JGAB C[C@H](Sc1nnc(CNC(=O)c2ccco2)n1-c1ccccc1)C(=O)Nc1nccs1 9265051 FZHMECOMRYYZLJ-ZDUSSCGKSA-N 454.537 3.366 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3cccc4ccccc34)nc(C(C)(C)C)nc2n(C)c1=O 9284629 KQNSYGASPCFJRS-UHFFFAOYSA-N 463.563 3.209 0 40 JGAB COc1ccc(NC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)cc1Cl 9321263 HIUWJCODIUTQAK-UHFFFAOYSA-N 468.897 3.481 0 40 JGAB Cc1nn([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9494173 IUDVQHSIBNDJBQ-QGZVFWFLSA-N 482.562 3.222 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1 9562610 XHFVJUFEFWHBIL-UHFFFAOYSA-N 464.609 3.281 0 40 JGAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9577760 UHHZAFZMBLCBFH-QFIPXVFZSA-N 481.599 3.176 0 40 JGAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2N)cc1 9670235 AWAWYKJAZWLIHT-UHFFFAOYSA-N 452.584 3.312 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9863860 MTBSBXLFWNBGMF-UHFFFAOYSA-N 468.019 3.036 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCc1nc2ccccc2n1C 9877610 TUKOKNKIQIKMIR-UHFFFAOYSA-N 476.558 3.263 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cc(C(F)(F)F)nc(C)n4)CC3)C2=O)cc1 10078866 UIVPLPPNOATQMT-GOSISDBHSA-N 477.487 3.047 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10231904 MIXIHGLWHXZWEP-KRWDZBQOSA-N 460.277 3.313 0 40 JGAB C[C@@H](CSc1nc2ccccc2s1)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 10249264 WEMZOMXGSREHNC-CQSZACIVSA-N 470.624 3.452 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497392 FYHZRRDSKULWOQ-GOIZPCHYSA-N 486.524 3.228 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(N2CCCC2)cc1 12641397 ZPDVBZZRUYEPIM-AREMUKBSSA-N 472.593 3.201 0 40 JGAB COc1cc(C(=O)OCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 12799742 XHYZNSBXBRWNDS-UHFFFAOYSA-N 464.467 3.142 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 12848441 PMHXFJRZSRLACO-UHFFFAOYSA-N 450.626 3.296 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@H](Cc1ccccc1)N(C)C 12876151 ONNSHKOXJGZEDP-QFIPXVFZSA-N 493.629 3.349 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)N(C)C)cc1 12982073 OFMQQHUWXFNGGB-SANMLTNESA-N 493.629 3.475 0 40 JGAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13038005 DUTRPVJIDXVWLH-UHFFFAOYSA-N 469.973 3.345 0 40 JGAB CCCn1c(-c2ccncc2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S 13070800 GOSQQBSDUBURSM-UHFFFAOYSA-N 472.640 3.159 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13150815 RCSDWUPTPXYGFK-DEOSSOPVSA-N 476.533 3.246 0 40 JGAB Cc1ccc(C)c(N([C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c1 13679041 HOJGGKCAARNBAV-SFHVURJKSA-N 450.004 3.460 0 40 JGAB O=C(COc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14234768 KBRIAPHZLSCJMY-UHFFFAOYSA-N 462.877 3.271 0 40 JGAB COc1ccc(Br)cc1CN(C)CN1C(=O)N[C@](C)(Cc2ccccc2OC)C1=O 14241724 MEJJUZOQVFAEGG-JOCHJYFZSA-N 476.371 3.409 0 40 JGAB Cc1cc(=O)oc2cc(OCC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)ccc12 15191199 FAYLIGVUDBKACZ-UHFFFAOYSA-N 482.558 3.244 0 40 JGAB COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)N(C)C 15690551 XQFGNYPEVAFDRD-QFIPXVFZSA-N 473.639 3.132 0 40 JGAB O=C(c1ccco1)N1CCC[C@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1 15907245 XZUKQBJDXAMHFE-LBPRGKRZSA-N 473.320 3.483 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15969573 PEHXKEXIPRFYND-YTEUAAESSA-N 490.563 3.374 0 40 JGAB biogenic Cc1nc2sc(C(=O)O[C@H](C)C(=O)N3CC(=O)Nc4cc(C(F)(F)F)ccc43)c(C)c2c(=O)[nH]1 16872047 XCUXSIQWGVFFJN-SECBINFHSA-N 494.451 3.151 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCn3cnc4c([nH]c5ccc(C)cc54)c3=O)CC2)cc1 23125625 IVRKDSQVADUMKB-UHFFFAOYSA-N 457.534 3.128 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 24573278 CZTOBTMJKVIZPQ-GGAORHGYSA-N 455.986 3.382 0 40 JGAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 24830041 FTPBYEKBXCHDHM-BUHFOSPRSA-N 469.589 3.319 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113774 SDKWFBXCZGDXCL-JOCHJYFZSA-N 486.933 3.341 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccn2)CC1 32916110 CFRHJKKXLDWJKL-UHFFFAOYSA-N 483.576 3.137 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1 35131979 VRTBRSFUZMIHBF-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB COc1ccc(Cl)cc1NC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 38634765 PYPUANCJPGLCGQ-UHFFFAOYSA-N 471.988 3.455 0 40 JGAB COc1ccccc1-n1c(SCCCN2C(=O)CNC2=O)nc2cc(Cl)ccc2c1=O 40154967 QZRGSUWRXSTHPI-UHFFFAOYSA-N 458.927 3.082 0 40 JGAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4cccc(SC)c4)c(=O)n3c2)cc1 48986068 HGARXHGZOQTTSB-UHFFFAOYSA-N 463.519 3.118 0 40 JGAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N[C@H]1CCCc2ccccc21 58172330 ZCRBQQLETQMDBK-QFIPXVFZSA-N 477.996 3.202 0 40 JGAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@H](c3nc(-c4cccnc4)no3)C(C)C)cc(C(C)C)nc21 62626049 ZQAPMGRTSPJOLI-IBGZPJMESA-N 491.552 3.190 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208256 VZBRWNUXMPQXAK-INIZCTEOSA-N 480.366 3.458 0 40 JGAB O=C(CSc1ncnc2ccccc12)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 89872935 XOHURCNJPWCZLV-VXLYETTFSA-N 494.554 3.303 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)cc12 95549332 XJCXOGGXPXLJJT-UHFFFAOYSA-N 493.656 3.361 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]65)[C@H]4C3=O)c2)cc1 101079772 WNUPRTGQRHBXBU-JGELFBEGSA-N 457.482 3.292 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Br)cc4)N4CCCN4[C@H]3C2=O)cc1 102690101 UTSUDAAGHVRURF-XUVXKRRUSA-N 456.340 3.383 0 40 JGAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102707973 RMGGVRKIYNZARK-BHIFYINESA-N 460.442 3.150 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 108209796 MDVQIPRKOMSBRJ-JKALPCAWSA-N 499.386 3.179 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222902845 LHXNJOVIHDPSJA-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223736635 FUPFWMICVDVYLB-ZRBLBEILSA-N 467.610 3.360 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224643048 KXMCTLLXIBJNCO-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224679810 KUFMKJRSUMFSSJ-SFHVURJKSA-N 480.030 3.358 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224997561 POKVIZYIFUSYKU-NKKJXINNSA-N 479.621 3.236 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225026927 NRRSPXBCLRTOJP-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225035014 WLVDJVOQRFHXHD-HXUWFJFHSA-N 489.638 3.039 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225502442 SCGBCZAZBXDXSQ-FQEVSTJZSA-N 473.639 3.265 0 40 JGAB C[C@@H]1CCN2C[C@@]34C[C@@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]12C(=O)N4C 230107162 LRIXRCMMIFKCDB-UPLNZTGUSA-N 477.605 3.362 0 40 JGAB biogenic,in-vitro C/C=C(/C)C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@H](O)[C@]3(C)CC=C(C(C)C)C[C@H]23)O[C@H](C)[C@@H](O)[C@@H]1O 252463576 FHKILVGZXHQHED-IZQUPQFBSA-N 466.615 3.260 0 40 JGAB biogenic,in-vitro O=C1CO[C@@]2(CCCN(C(=O)c3ccccc3Cn3ccnc3)CC2)CN1CCc1ccccc1 257297175 RGFIPSRIDHLCMQ-MUUNZHRXSA-N 472.589 3.398 0 40 JGAB CC(=O)Nc1cc(NC(=O)CN2CCOC[C@@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)ccc1C 257333870 YDLNLMMVJGJHGN-XMMPIXPASA-N 486.956 3.273 0 40 JGAB COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260771408 WGWFHZIBXYBKBQ-HXUWFJFHSA-N 489.638 3.183 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 260787009 LXCJUDCUTSBLGH-LJQANCHMSA-N 489.613 3.231 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260858465 AFZQUVXVVINGQT-UXHICEINSA-N 459.612 3.093 0 40 JGAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 260899559 MDJUQDGQPQTHRU-NRFANRHFSA-N 470.522 3.362 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)cc1 408667366 STUVAPIXBCEJCW-GFHCSAFJSA-N 460.486 3.192 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n32)cc1OCC 408933733 KLHLDENECGASNB-BYUJNSPJSA-N 498.988 3.469 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1 409255461 ZXBSATMYVFWGOL-UHFFFAOYSA-N 466.003 3.002 0 40 JGAB CCc1ccc(S(=O)(=O)[C@@H]2C=NC(SCC(=O)Nc3ccc(OC)c(Cl)c3)=NC2=O)cc1 504225963 WKMDERGMEZFILB-GOSISDBHSA-N 493.994 3.392 0 40 JGAB CN(C)C(=O)CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(Cl)c3)C2=O)C1 2037879045 IZFRKVAJKMIEID-CWDLOFLHSA-N 470.013 3.345 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)cc1OC 1324869 IGVCKDFHKUZQAH-UHFFFAOYSA-N 454.548 3.155 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc4ccccc4oc3=O)n2)cc1 1372825 OEFKMLBFPYNAEJ-UHFFFAOYSA-N 496.483 3.346 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C)C3)cc1 3006875 ANMSDIKNWAXKFB-UHFFFAOYSA-N 479.624 3.196 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c1 3273413 OMONMTYMOPISIX-UHFFFAOYSA-N 462.458 3.092 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3F)CC2)cc1C 3426017 OVXLXKFKTJEPDP-UHFFFAOYSA-N 485.375 3.117 0 40 JGAB CCNC(=O)NC(=O)[C@@H](C)SC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 3522708 ARUHBNKZNHMCLN-CLXYIWAZSA-N 480.546 3.435 0 40 JGAB O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1 4277691 MVRLDWQPMGFUEK-ZWKOTPCHSA-N 463.559 3.116 0 40 JGAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6283286 PYZGXJRJLBQFEV-XDHUDOTRSA-N 474.565 3.401 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccccc1 8441477 ZKLZATDJQBCYSK-QFXXMJIKSA-N 470.554 3.188 0 40 JGAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)CNC(=O)COc3ccccc3)cs2)c1 8625432 NNNMYPOUKRGQFU-UHFFFAOYSA-N 467.547 3.180 0 40 JGAB CCN(CC)CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O 8705175 HEHLBGHUMTWWOW-UHFFFAOYSA-N 466.563 3.044 0 40 JGAB CC(C)CCN(C(=O)CSc1nccn1C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8778797 DNXVJNNQOVWEMM-UHFFFAOYSA-N 484.626 3.116 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@H](C)[C@@H]3[C@]23C=C[C@H]1O3 8878755 SEYVRDQQSZQTJM-ZKZPVCSQSA-N 474.557 3.218 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9009596 DPOIPSUNFGAUNA-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c1 9140932 UVMAFTOCPLZBMU-UHFFFAOYSA-N 467.547 3.159 0 40 JGAB CC(C)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9216001 ZBVXRALEAFWXMO-PBQROFAYSA-N 451.954 3.349 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9440714 JIHPMHARKPATOA-UHFFFAOYSA-N 497.539 3.478 0 40 JGAB Cc1c(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)c(=O)n(-c2ccccc2)n1C 9442929 RPBGTHHAYOOFSX-AWEZNQCLSA-N 495.630 3.401 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccc4c(c3)OCCO4)cc2)cc1 9467372 WLLGQWSSVMPYST-UHFFFAOYSA-N 496.585 3.329 0 40 JGAB O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccccc1Cl 9518638 KLEFCBXANDPKSQ-UHFFFAOYSA-N 452.870 3.340 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CC[C@H]2CCCC[C@@H]2C1 9546653 KWGZQFHTVXFBFL-QZTJIDSGSA-N 459.591 3.374 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c(C)n2n1 9578699 IGSDNOVVAOZNEU-UHFFFAOYSA-N 491.617 3.273 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c(C)c1 9579375 GQBYDRGKZXDGHK-UHFFFAOYSA-N 463.408 3.305 0 40 JGAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc(=O)oc2c1 9584487 AMYZUUIYUSPWDU-UHFFFAOYSA-N 477.922 3.133 0 40 JGAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O 9673529 KJWKKKCVPAOMKF-UHFFFAOYSA-N 462.550 3.045 0 40 JGAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc4ccccc34)CC2)cc1 9714547 XDTUAZDEKUWLAM-UHFFFAOYSA-N 494.599 3.255 0 40 JGAB C[C@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9796694 ACZSNWJJEBMRTO-KRWDZBQOSA-N 485.635 3.310 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O)c1ccccc1 10578375 NUCLBTPNERGLDV-PUAOIOHZSA-N 460.490 3.176 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc4ccccc4n3CC)CC2=O)cc1 10651642 NCIMZBYGECHXMJ-KRWDZBQOSA-N 483.594 3.078 0 40 JGAB O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccc(OC(F)F)cc1 11512791 YKFRISSXXNNVEP-UHFFFAOYSA-N 453.239 3.353 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O 11865447 INACHMLUBCPPPR-LAJNKCICSA-N 470.522 3.129 0 40 JGAB biogenic CN1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)cc2)CC1 12537964 SWHLHSQGADIMSF-INIZCTEOSA-N 457.372 3.193 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCCO4)cc2)cc1 12552264 SZHYSTBHQMUBRS-UHFFFAOYSA-N 454.504 3.197 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2csc(N3CCCC3=O)n2)c1 12683658 PGJJAZYABDAMRW-UHFFFAOYSA-N 470.576 3.276 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)C2=O)cc1 12736607 XWKLJSCNCYCKFK-QFIPXVFZSA-N 457.486 3.091 0 40 JGAB CCn1c(COC(=O)c2c(C)cc(=O)oc2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12744851 NMDIXYYCZFPTAB-UHFFFAOYSA-N 473.551 3.158 0 40 JGAB CC(C)n1ncc2cc(C(=O)OCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)cnc21 12887084 QVKJVKMABKQETJ-UHFFFAOYSA-N 475.505 3.355 0 40 JGAB Cc1ccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)c2C)cc1 12891471 FEQVATBXPPVYQN-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(NC(=O)c2cccs2)cc1 12895596 DVUOYMXQLIAYRI-UHFFFAOYSA-N 489.550 3.413 0 40 JGAB CSc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12980667 KJVFEYJULIVGPE-KRWDZBQOSA-N 459.637 3.231 0 40 JGAB Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 13041719 AYHOYRONLAZWSC-UHFFFAOYSA-N 474.561 3.470 0 40 JGAB CC(=O)c1cccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 13164648 KISNIIFRGPVSOE-GOSISDBHSA-N 452.536 3.432 0 40 JGAB COC(=O)[C@]1(C)C[C@](C)(C[C@@](C)(C[C@@](C)(Cc2ccccc2)C(=O)OC)C(=O)OC)C(=O)O1 13304419 KKWPTOZVWOLBJZ-NGSHPTGOSA-N 462.539 3.253 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13508261 KERVRNVBGUZBNN-VWLOTQADSA-N 491.523 3.116 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508823 FCOMYNDBFRSRMU-AREMUKBSSA-N 485.544 3.171 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 13632656 QTIUCJHFCBMKRO-UHFFFAOYSA-N 464.971 3.331 0 40 JGAB Cc1cc(N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)n(-c2ccccn2)n1 13725866 CRQZOSCNEXYJOQ-UHFFFAOYSA-N 490.513 3.438 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)NCc2cnn(-c3ccccc3)c2)cc1 14813826 GOPCZBDTYDVWHE-SFHVURJKSA-N 455.584 3.463 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1OC 15398019 BBJAZPUMVRICMH-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB O=C(Nc1ccc(I)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15579238 NCVSBBNIPWLWSA-CYBMUJFWSA-N 488.322 3.470 0 40 JGAB COc1cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(O)n2)cc(OC)c1 16840139 UMIYFMFIGLPQLR-UHFFFAOYSA-N 489.575 3.380 0 40 JGAB Cn1nc(-c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O 19831863 NRVMPNOWXMQODF-UHFFFAOYSA-N 468.557 3.324 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(C)cc1 20674507 GEAHXCFOSQTKPA-RTWAWAEBSA-N 454.958 3.177 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 23706177 QTGNRUMWTWEJTE-LBPRGKRZSA-N 477.801 3.375 0 40 JGAB O=C(Nc1cccc(Cl)c1N1CCOCC1)[C@H]1CS[C@H](Cc2ccc(F)cc2)C(=O)N1 25463634 PXFPBSISQFUFST-RTBURBONSA-N 463.962 3.097 0 40 JGAB C[C@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 32907151 KMSXZOSTQQUCFV-LBPRGKRZSA-N 496.898 3.222 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(Br)c1 32925262 HZHYBVQJLNZAPV-AWEZNQCLSA-N 467.385 3.070 0 40 JGAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 33731740 YRFYKGLUWZWLRD-JXMROGBWSA-N 494.411 3.191 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 34828218 HVZZYAWEODRONW-HXUWFJFHSA-N 483.594 3.118 0 40 JGAB COc1ccc(-c2cc(NC(=O)COc3ccccc3C)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024694 MESXQHNSQARUQD-GOSISDBHSA-N 455.536 3.244 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3cccs3)c(=O)c21 64817561 DPADDICEKNAUBA-UHFFFAOYSA-N 483.575 3.491 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(OC)ccc21 100821068 QLEZVKXUYDGTLO-ORFOSUJFSA-N 489.619 3.270 0 40 JGAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1OC 216492970 UDEOZDNRIWOFAE-UHFFFAOYSA-N 462.568 3.063 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222481686 NXNRXFKDGFRNJW-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222722960 CLFZYIDTBQSSSL-IBGZPJMESA-N 459.612 3.093 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccco2)N1CCCN1CCOCC1 223178271 LDEFZEHSFHONCO-GOTSBHOMSA-N 451.596 3.219 0 40 JGAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)ccc1OC(C)C 223326829 HKVUPPCREUUIDU-UHFFFAOYSA-N 462.553 3.065 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223716107 SZKBDORCBYSOOX-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccccc2F)CC1 224326751 XXVFNCLPRFWPAP-UHFFFAOYSA-N 489.613 3.017 0 40 JGAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCc1ccc(F)cc1)CN2S(=O)(=O)c1ccccc1 224495575 NXXPNNHJQHPBRC-HSZRJFAPSA-N 454.523 3.449 0 40 JGAB CCOc1ccc(CNC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 224995680 YOASNXBKPUXSFE-HXUWFJFHSA-N 464.584 3.354 0 40 JGAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225275672 WJMNLURYDGHAOS-PBHICJAKSA-N 473.378 3.494 0 40 JGAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226082242 XJERFJMIISFWOR-IBGZPJMESA-N 473.570 3.030 0 40 JGAB COc1ccc(C)cc1NC(=O)CN1CCOC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257239630 HQDYDLCMTWSOCP-QHCPKHFHSA-N 459.930 3.323 0 40 JGAB O=C(N1CCOC[C@H](Cc2cn3ccnc3cn2)C1)C1(c2ccc(Cl)cc2)CCOCC1 257241292 HXNBQCGCOLAJBF-GOSISDBHSA-N 454.958 3.149 0 40 JGAB CC(C)(C)Oc1ccc(C[C@H](NC2(CNC(=O)OCc3ccccc3)COC2)C(=O)O)cc1 306145844 SEDUNMKRDAIQDR-NRFANRHFSA-N 456.539 3.145 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408646612 VUUFQDJPVIEITK-JFBZGBKQSA-N 486.499 3.342 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O 408650856 BTZIGZCTSRGMAB-LTSYSURUSA-N 474.513 3.189 0 40 JGAB COc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408651466 BAFJZCCXXNREIE-ATEVHTGXSA-N 496.519 3.069 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 408661188 OITUGJOHSWGBHF-SFHVURJKSA-N 498.532 3.196 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(OC)c1 409195885 RRRAKTXEDLYFIX-KGENOOAVSA-N 467.547 3.089 0 40 JGAB FC(F)(F)c1nc(-c2cccc([C@H]3CCCN(Cc4ccnc(N5CCOCC5)n4)C3)n2)no1 585289489 ILHPARPWHMTTDS-HNNXBMFYSA-N 475.475 3.157 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3cccc(F)c3)CCO2)C1=O 643556869 OORZEMQEQLGHIW-MHZLTWQESA-N 484.568 3.456 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)c1nn2c([C@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1501040511 VHPFKBSLLRTMHM-LBPRGKRZSA-N 455.993 3.292 0 40 JGAB CC1(C)NC(=O)N(c2cccc(NC(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccccc3)c2)C1=O 1671410276 QMXDGIJBPYJIEW-WOJBJXKFSA-N 463.538 3.384 0 40 JGAB COC(=O)[C@H](c1cccc(Nc2ncc(C)s2)n1)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1 2037834911 HLDGDRWUDYFRKO-PXNSSMCTSA-N 459.616 3.459 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cc(C)ccc3C)c(O)n2)cc1OC 2693290 RESGYWRYDQHELX-UHFFFAOYSA-N 489.575 3.380 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc2c(c1)OCO2 3422347 MZWZOPAKFFQYBR-FQEVSTJZSA-N 472.588 3.285 0 40 JGAB CCOc1ccc(C(=O)C2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1 6546863 RGBJBOSPWQWTMB-UHFFFAOYSA-N 451.567 3.455 0 40 JGAB Cc1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1Cc1ccccc1 9126697 OSGGVMVPYMHNTM-UHFFFAOYSA-N 486.619 3.061 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)CC1=O 9128152 JXNCQIKBFDDUGX-NWDGAFQWSA-N 452.294 3.320 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)N1c2ccccc2OC[C@@H]1c1ccccc1 9139966 LYNACPKFGZQJDO-XMMPIXPASA-N 493.585 3.286 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C)cc1OC 9495535 HMDYYNGUUINPIF-UHFFFAOYSA-N 453.539 3.412 0 40 JGAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)CC1=O 9509949 ZDYGEWIZYMJAMQ-KRWDZBQOSA-N 489.594 3.116 0 40 JGAB O=C(NCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 9536344 OVUUNAVPNKJXAB-UHFFFAOYSA-N 484.405 3.037 0 40 JGAB Cc1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C 9662294 QIESSAWDJKKFPI-UHFFFAOYSA-N 462.531 3.197 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9662507 NCHUEFORLPVYIU-UHFFFAOYSA-N 488.569 3.482 0 40 JGAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccc2c(c1)OCCO2 9708680 HYTRANLYMXEVID-UHFFFAOYSA-N 492.600 3.462 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)NC(=O)Nc1ccccc1F 10587239 MOUXIHDAHCPJES-NRFANRHFSA-N 463.465 3.058 0 40 JGAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 10876030 MUVHEDZJMPPONM-PMACEKPBSA-N 469.607 3.336 0 40 JGAB NS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1 11181597 WEESVFSPOSAQMB-UHFFFAOYSA-N 464.297 3.194 0 40 JGAB COc1ccc(-c2nonc2NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)cc1OC 11914789 MYGXAFNIFDXIHT-UHFFFAOYSA-N 453.842 3.205 0 40 JGAB CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1 12547536 ABLXTYKKYMFTPY-UHFFFAOYSA-N 498.970 3.150 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1 12753752 GEXMUJDITJESHV-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12810281 MYCKFSSMZFPPKS-JOCHJYFZSA-N 457.958 3.168 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](c3ccc(F)cc3)C(C)C)CC2)cc1 12824380 WGELTQBDESSJBN-DEOSSOPVSA-N 461.603 3.344 0 40 JGAB COc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 13014537 VEOAQMDZEUPPMJ-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@H]1c1ccc(Br)cc1 13372579 DAZUGCLDGIPVCF-NYUBLWNDSA-N 455.345 3.392 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13508295 IIBXNCUOVPMAEB-DEOSSOPVSA-N 461.497 3.108 0 40 JGAB CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1OC 13677306 KFCHZBYNVCKGOG-MRXNPFEDSA-N 467.547 3.347 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 13685101 LXEMXJVXNGNQNK-UHFFFAOYSA-N 465.575 3.227 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 14241395 QSPYGEIKVFORRQ-DKERFCRFSA-N 488.650 3.412 0 40 JGAB COc1ccc(CN(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)C2CC2)cc1 14640547 RMLRAXCAYZIPBW-UHFFFAOYSA-N 496.585 3.251 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccc(C2SCCCS2)cc1 16131515 XAUKVXBEWDSZCF-CQSZACIVSA-N 492.644 3.337 0 40 JGAB CCOC(=O)COc1ccccc1C1=C(C(=O)OC)C(C)=N[C@@H]2S/C(=C\c3ccccn3)C(=O)N12 16682848 KNBAEGVUPMQOPB-ODUAORJMSA-N 493.541 3.282 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 16698958 MZJUKQFQEGHJMC-AWEZNQCLSA-N 458.458 3.029 0 40 JGAB COC(=O)C1=C2c3cc4c(cc3CCN2C(=O)c2ccc(OC)c(OC)c2C(OC)=C1)OCO4 18020760 YIPOYMZOKCAROM-UHFFFAOYSA-N 465.458 3.016 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 18046130 MKBCGIAGBCLKCR-SFHVURJKSA-N 498.571 3.350 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S 18099261 HUYZWDWDQYFFEV-UHFFFAOYSA-N 464.551 3.292 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 19210570 FYHZRRDSKULWOQ-YIIHUHPWSA-N 486.524 3.228 0 40 JGAB C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)c1c[nH]c2ccccc12 19629204 VLGXNLFHWKYKSZ-CVEARBPZSA-N 465.531 3.143 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)CCNS(=O)(=O)c2ccccc2Br)c(OC)c1 22383655 VDVPZFPTHFRFSV-SFHVURJKSA-N 497.411 3.498 0 40 JGAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 23958668 NKAJRHLAUOATRG-UHFFFAOYSA-N 465.575 3.250 0 40 JGAB CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 23968530 SJZNOZFQBKDFAP-HSZRJFAPSA-N 492.645 3.355 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(CC)cccc1CC 25338271 CBPMGEMWPZYZHO-UHFFFAOYSA-N 486.565 3.187 0 40 JGAB COc1cc(COC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC 26781585 ZQHBOKXNCZFRDR-HXUWFJFHSA-N 450.963 3.066 0 40 JGAB Nc1nc(COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)nc(Nc2ccc(Cl)cc2)n1 32854376 HXHSMPQGKHEGHD-UHFFFAOYSA-N 479.928 3.311 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)NCCC3=CCCCC3)cc2)C[C@@H](C)O1 32910401 WAGHNJYYPDBTIS-CEXWTWQISA-N 478.611 3.037 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)c1 35425090 PUALANGLOKLIBT-UHFFFAOYSA-N 471.473 3.492 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)CSc1nc2ccccc2o1 40159012 RSGQFNSOUMMZGT-AWEZNQCLSA-N 477.564 3.049 0 40 JGAB COc1cccc([C@H](CNC[C@@H](O)COC[C@@H]2CCCO2)c2c[nH]c3ccccc23)c1OC 40459142 IAJUZAGYDVJBNH-DXIQSLLYSA-N 454.567 3.463 0 40 JGAB C[C@@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)C1 49006656 WPAGTDIYMZSRCA-CQSZACIVSA-N 452.902 3.125 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 57362674 WTQILSQLFRSODM-VOIUYBSRSA-N 465.579 3.264 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c(OC)c1 57426716 BZLQNKKIXHAJBL-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB CC(=O)Nc1ccc2c(COC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)cc(=O)oc2c1 57722468 UWNCGHFHGJNQJO-KRWDZBQOSA-N 466.465 3.486 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc(Br)cc1F)O2 64988687 JNPSMJAYDXTATO-QGZVFWFLSA-N 457.321 3.452 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccc2c(c1)CCC2 67208310 XFZPEJLQPXDMMN-UHFFFAOYSA-N 464.323 3.448 0 40 JGAB Cc1nc(-c2cccc(F)c2)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1CCO 67316746 UDRFMGZGSRJUEO-UHFFFAOYSA-N 478.293 3.433 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccccc3F)CC2)nc1N 67336273 GQKKLGUMASWDLS-UHFFFAOYSA-N 477.949 3.019 0 40 JGAB CC(C)CCN(C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 101822131 VCBLDWMLCQNNPW-VHDHYXBKSA-N 494.636 3.268 0 40 JGAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102957116 UDKMLTGJNXAFQM-OKILXGFUSA-N 490.306 3.366 0 40 JGAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cs1 103125992 BSCUVZAFZCOYLU-KDURUIRLSA-N 453.520 3.212 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 113937075 JYFISHMJSVFLTP-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB O=C(NCc1ccco1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 146075697 PBDKXBLNMGWONI-LJQANCHMSA-N 463.353 3.248 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222554926 SNWNJJXXSRHOJG-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB COC(=O)c1cn(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c2ccccc12 222598945 ORGVFLUYZRNDLK-UHFFFAOYSA-N 456.520 3.300 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 222687040 HGDDCOQEFACMBF-KBPBESRZSA-N 468.959 3.152 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 222720344 AWOCQSLPYWNPPA-MRXNPFEDSA-N 476.620 3.458 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222955751 OQZRWKZTCHXCEL-INIZCTEOSA-N 483.993 3.107 0 40 JGAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)nc1 223172480 FTFPBHPXUHHNNE-BJKOFHAPSA-N 462.623 3.271 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223255713 WYWJXIXCMZRXGD-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223697223 MNRRXIOIQQZXCM-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCCc1ccccc1Cl)c1ccc2c(c1)OCCO2 224022060 UVAXKGWTIUPHLJ-UHFFFAOYSA-N 466.987 3.406 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224198959 VDQGZELXTLNZGE-JOCHJYFZSA-N 473.639 3.321 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224215605 NAEQNAYVVQMEIX-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 224680578 DHNCUZLQOLAGJO-NRFANRHFSA-N 461.653 3.451 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c1 224830666 GUNWINXXDLSKCQ-INIZCTEOSA-N 450.557 3.134 0 40 JGAB CN(c1ccc(OCC(=O)NCCSCc2c(F)cccc2Cl)cc1)S(C)(=O)=O 224981092 NMISPSPKZOBJMD-UHFFFAOYSA-N 460.980 3.303 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225014729 NTWCNYAKZBOIRR-LJQANCHMSA-N 478.014 3.357 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225024748 KULGQLZDADQGMP-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(C(C)(C)C)ccc4O3)ccc21 225054405 FHQAIXLNEQPXAY-GOSISDBHSA-N 475.592 3.063 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225180592 YYBRUGNNURSSKL-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225488037 UVWKXPOGOKSOGP-UHFFFAOYSA-N 496.564 3.190 0 40 JGAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528608 GSEQQTRKPPUOIY-HXUWFJFHSA-N 468.579 3.413 0 40 JGAB COc1ccc([C@@H](CC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)NS(C)(=O)=O)cc1 225954000 QDCVCPYUEKOAFK-HXUWFJFHSA-N 472.567 3.412 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 226053332 BKHDGZDKYCXKBV-UHFFFAOYSA-N 472.567 3.360 0 40 JGAB CC(=O)N[C@@]12CN(C(=O)c3cccc(Nc4ncccn4)c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257271058 MWPQCVDICZPWMQ-OASJLCFRSA-N 470.577 3.244 0 40 JGAB Cc1nc(N)nc(O)c1CCC(=O)N1[C@H]2CCCCCN(C)[C@@]2(C)C[C@H]1Cc1ccccc1 257295979 RAQZYEVRPULXAJ-QTISVLPJSA-N 451.615 3.482 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1 409169724 YRTDGHINMVZHKU-UHFFFAOYSA-N 473.576 3.444 0 40 JGAB COc1cccc(N2CC[C@H](NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)C2)c1 590527546 INAHUUPHMOPRKP-XLIONFOSSA-N 492.576 3.298 0 40 JGAB Cc1nc(-c2ccccc2)sc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1558351802 DYGIAXRJDMYKTK-QUCCMNQESA-N 453.539 3.078 0 40 JGAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccc3c(c2)OCO3)NC(=S)N1 645530 LLZBVJNONUCCBV-QGZVFWFLSA-N 493.326 3.451 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)cc(=O)oc2c1 2130334 RECFGSCXLBEPBT-LIRRHRJNSA-N 464.474 3.176 0 40 JGAB biogenic Cc1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 2622944 OJBLFMKARFKVIR-QZTJIDSGSA-N 482.606 3.403 0 40 JGAB O=C(Cn1c(=O)c2sccc2n(Cc2ccccc2F)c1=O)NCc1ccccc1Cl 2693072 VJOVBFSOJOAVGL-UHFFFAOYSA-N 457.914 3.382 0 40 JGAB CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3320142 DBVXIRJDTYEFRI-UHFFFAOYSA-N 450.944 3.020 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(N)=O)n2CCc2ccccc2)c1 3415536 OYBNBCRYWDRTSI-QGZVFWFLSA-N 487.651 3.184 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccnc2)no1 6547942 XOSJSICJQPNIPW-SQJMNOBHSA-N 491.548 3.166 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 8710761 DFFAXJABXQAIAW-MRXNPFEDSA-N 453.568 3.447 0 40 JGAB CCOc1ccc(N(C(=O)c2ccccc2OC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8834609 PXKNSAXAUVBMKF-UHFFFAOYSA-N 495.557 3.320 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccco1 9030355 SXYXBSKLHBEBDI-FYXHJSOBSA-N 473.348 3.154 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 9096373 CDOQHNCXKGGWCN-UHFFFAOYSA-N 477.627 3.297 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1 9180644 LIZQZYFLDWJNIT-UHFFFAOYSA-N 473.934 3.161 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9313650 DWVXDJIIQAMNIB-QGZVFWFLSA-N 480.633 3.003 0 40 JGAB COCCCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Cl)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 9423209 YNZGIKOANAYCRQ-CBPXPLCBSA-N 450.922 3.445 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)ccc1OC 9442138 VYGFLCMQCBWXOK-UHFFFAOYSA-N 492.561 3.134 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C)c4C)nn23)cc1 9578570 WSFNNMYIIMFZQW-UHFFFAOYSA-N 490.589 3.453 0 40 JGAB Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)C 9586292 DHSRPMCGCRKUIG-OMQIJLIKSA-N 469.582 3.087 0 40 JGAB COc1ccc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 9632172 AAXJHMXAZQLMNZ-XBXARRHUSA-N 466.943 3.030 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)ccc1C 9647935 QCXICEDHLRMNLU-UHFFFAOYSA-N 477.637 3.213 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10367307 NRISWEUGCZKHQL-AWEZNQCLSA-N 467.975 3.282 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccccc1 12541634 XBKYUSWIVHLHAE-UHFFFAOYSA-N 453.520 3.384 0 40 JGAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(S(N)(=O)=O)cc1 12542669 GLTGIBPJHKSRQF-OAHLLOKOSA-N 483.575 3.144 0 40 JGAB CCc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1N1CCOCC1 12554528 XXIPQLZQGVZRLP-UHFFFAOYSA-N 452.536 3.370 0 40 JGAB O=C(Cc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 12606974 YHPXXMRUEAZIHR-UHFFFAOYSA-N 460.372 3.304 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12770693 BGJPNWSIPWGMHH-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB CCOC(=O)c1c(NC(=O)c2cc(C)cc(C)c2)sc(C(=O)N(C)C)c1CN1CCOCC1 12771508 SMZQZKCYDWHRIU-UHFFFAOYSA-N 473.595 3.328 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12847037 PBWAAUGWHYTROC-IBGZPJMESA-N 472.607 3.386 0 40 JGAB CCCCN(C(=O)CCOc1ccc(OCC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12856066 RAJLJLMMDKEVBV-UHFFFAOYSA-N 480.565 3.168 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1 12942085 ATHQJRRQLOKLAP-SDNWHVSQSA-N 455.624 3.383 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 12971536 IICSLOXFDJGRMA-XMMPIXPASA-N 491.544 3.170 0 40 JGAB 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COc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 25561229 RCWFWJIRBJKEOD-UHFFFAOYSA-N 499.567 3.458 0 40 JGAB COc1ccc(-c2noc(CCCCCNC(=O)CN3C(=O)[C@@H](C)Oc4ccccc43)n2)cc1 26075256 MKDMDSSSWOXWDL-QGZVFWFLSA-N 464.522 3.388 0 40 JGAB CNC(=O)C1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2OC)CCCC3)CC1 29163796 QBXXPTILEHQQBI-UHFFFAOYSA-N 469.607 3.263 0 40 JGAB COc1cc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3SC(F)F)C2=O)cc(OC)c1OC 32882819 MCSLNXQWGYSKFK-QFIPXVFZSA-N 495.504 3.433 0 40 JGAB CC(C)(C)c1ccc(CN(CCCN2CCOCC2)C(=O)CN2C(=O)COc3ccccc32)cc1 35313832 XQLJBBRHTLSALS-UHFFFAOYSA-N 479.621 3.461 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)ccc2Cl)C[C@@H](C)O1 35513159 VEDFPHRQJPNFNF-VQHPVUNQSA-N 487.018 3.084 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38771709 SYGGMVHGNOHYBW-HSZRJFAPSA-N 466.607 3.163 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(F)cc2nc(C)c(C)nc12 40156673 VHEDTIVLLAASOO-UHFFFAOYSA-N 488.541 3.058 0 40 JGAB 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CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 231616421 LTICWNYPCZIWQP-QARNNDALSA-N 497.611 3.230 0 40 JGAB COc1ccccc1-c1cccc(C[C@@]2(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CCCO2)c1 257232418 GKTUDEPZBQPOTL-HHHXNRCGSA-N 494.613 3.460 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260953819 KFRVBYDYEGDOQX-JTSKRJEESA-N 495.592 3.453 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260965677 LRSYMKKKZJQLGF-RTWAWAEBSA-N 473.639 3.256 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1ccccc1 408549135 PPQOSVRXWHPILC-LICLKQGHSA-N 489.322 3.493 0 40 JGAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408592748 LNJIOGFBUFRJGB-UHFFFAOYSA-N 452.960 3.265 0 40 JGAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408596273 UAXOKCJURZHRQF-UHFFFAOYSA-N 499.555 3.428 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1 408596609 SKWOSBQSMWVIDI-CQSZACIVSA-N 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CC(C)n1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839046 VMBVYVOOSXZJBY-UHFFFAOYSA-N 469.545 3.318 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(c3cc4ccccc4oc3=O)=NC2=O)cc1 18992400 MQLUYLIFNGVQNO-GOSISDBHSA-N 450.472 3.387 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCC(=O)Nc3cccc(Cl)c3C)cc2)n1 20048078 BRJUWGFFNBVVKO-UHFFFAOYSA-N 454.914 3.363 0 40 JGAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 20452817 XHHZYWZUXCDTSZ-QGZVFWFLSA-N 468.959 3.166 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1 22343842 FQCQBNPAMXOSIZ-UHFFFAOYSA-N 450.564 3.259 0 40 JGAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccnn1Cc1ccc(Br)cc1 26790747 MVHBSUNGENFDFR-UHFFFAOYSA-N 455.312 3.448 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nn2c(=O)c(-c3ccc(OC)cc3)nnc2s1 27526583 VEFWFQRRXWRRFP-UHFFFAOYSA-N 469.548 3.351 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(SC)c3)CC2)o1 31578919 LBQAYFHIMWIPTJ-UHFFFAOYSA-N 452.554 3.218 0 40 JGAB COCCCN(CCSc1ccc(C)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 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NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c1 9126413 SCYAGVRBMDJGCY-UHFFFAOYSA-N 497.577 3.375 0 40 JGAB Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccccc2Cl)n(C)c1=O 9158702 MXTJDFRAYJPPKH-UHFFFAOYSA-N 499.402 3.115 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C)s3)n2-c2ccccc2)c1 9265187 YICKZZTWQGHGFA-UHFFFAOYSA-N 495.590 3.348 0 40 JGAB COc1ccc(CCn2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1OC 9310774 ISWXXTJSXFQHPV-QGZVFWFLSA-N 475.549 3.335 0 40 JGAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc21 9365060 IOPFFDQWFWMGDZ-MRXNPFEDSA-N 463.563 3.194 0 40 JGAB Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1 9406728 DDVQEQKSFOJEKF-UHFFFAOYSA-N 480.366 3.476 0 40 JGAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 9435893 LJCICQFIUAOBQU-XQEONZBOSA-N 470.909 3.291 0 40 JGAB C[C@@]1(CSc2ccccc2C(=O)OCCOc2cccc(Br)c2)NC(=O)NC1=O 9441949 XRDWXMPYUIITJY-FQEVSTJZSA-N 479.352 3.375 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)nnc2N2CCOCC2)cc1 9468610 OPTKZOUBCBIPGO-SFHVURJKSA-N 492.605 3.268 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 9515228 RRERTCILAPVGKZ-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nc(C)cs4)s3)CC2=O)c1 9517906 AZFFXLGBVKHRBI-CYBMUJFWSA-N 488.620 3.334 0 40 JGAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9556396 JNFCZKYPZHRFSI-KRWDZBQOSA-N 468.369 3.052 0 40 JGAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C 9580638 QVWFDUVZTSGJCQ-UHFFFAOYSA-N 454.575 3.412 0 40 JGAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9721413 GOMGJJKJPQEGDN-UHFFFAOYSA-N 482.562 3.051 0 40 JGAB Cc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749016 KPHANFYXYGMDJP-NRFANRHFSA-N 457.596 3.300 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl 9963173 OZLUCNLQCJSKDB-UHFFFAOYSA-N 480.757 3.396 0 40 JGAB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444278 IFPFJPVPZRJSGJ-INIZCTEOSA-N 455.478 3.009 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC 12479248 IWARFEMVTKQQKI-IBGZPJMESA-N 494.596 3.250 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1 12632048 ABSDHAWKNKUOJU-LRYXAPPNSA-N 494.683 3.387 0 40 JGAB CC(C)(C)NC(=O)[C@H]1N(CCC2=CCCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12642732 GYMWDJYBJPFFMC-KJFIAYBGSA-N 497.661 3.320 0 40 JGAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccco1 12703456 OXWDUIGNHMGUND-IBGZPJMESA-N 467.551 3.173 0 40 JGAB O=C(NCCC1=CCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 12885777 JHWLOJLEZWUUCH-UHFFFAOYSA-N 457.390 3.090 0 40 JGAB C[C@@]1(CSc2ccccc2C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)NC(=O)NC1=O 12991331 QACYWSCURXGGMM-QFIPXVFZSA-N 475.954 3.122 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)C1 13148175 GOZFNNJWRATNNF-KRWDZBQOSA-N 481.574 3.288 0 40 JGAB CCOCCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13554939 AYUMXHZHFJVQAI-UHFFFAOYSA-N 457.552 3.196 0 40 JGAB COCCCNC(=O)c1c(NC(=O)c2nn(-c3ccccc3)ccc2=O)sc2c1CCCC2 13682586 NWLVPTNCOUWJLS-UHFFFAOYSA-N 466.563 3.191 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1S(=O)(=O)N1CCCCC1 13930180 HONNTWCHQGNQCF-UHFFFAOYSA-N 452.554 3.035 0 40 JGAB O=C(CS(=O)(=O)c1ccccc1)Nc1nnc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 13944599 OLPBXXJRKKRLHU-CYBMUJFWSA-N 476.967 3.124 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)n1 13944778 AEYNNCUDXFGNAF-AWEZNQCLSA-N 474.970 3.413 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C[C@@H]3COc4ccccc4O3)C2=O)cc1 14141831 FHAZQQFLSBHNKN-OAQYLSRUSA-N 460.486 3.339 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)C1=O 14182922 JCXITHXIXUQTBG-VWLOTQADSA-N 490.589 3.211 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)COc4ccccc4C)cc3)nn12 14269342 MNVUYBMOQKMUIB-UHFFFAOYSA-N 466.592 3.293 0 40 JGAB CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1 14387292 AUKUCNYVTHYOLO-QZTJIDSGSA-N 473.595 3.219 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc2c(c1)OCCO2 14399486 QXVWLXJJEMQQMY-UHFFFAOYSA-N 455.330 3.015 0 40 JGAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019092 LZTHFHDVRQPFDX-CQSZACIVSA-N 453.524 3.041 0 40 JGAB Cc1ccc(CNC(=O)CN(C(=O)[C@@]2(C)CC(=O)N=C3C=CC=CN32)c2ccc(F)cc2)cc1 15935882 MEDYZSQNYPNDDE-AREMUKBSSA-N 460.509 3.257 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)sc2c1CCC2 16097449 GOQRTZPVKNOFLL-UHFFFAOYSA-N 475.548 3.124 0 40 JGAB COc1ccc(C(=O)/N=c2/sccn2Cc2ccccc2Cl)cc1S(=O)(=O)N(C)C 19295197 XRHLYYQVGIEWAF-LSDHQDQOSA-N 465.984 3.251 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1 19948348 ZSPKWWAEWJSLNN-MFKUBSTISA-N 465.531 3.347 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1 20107320 FOUOFADVGMLDLT-RUZDIDTESA-N 469.651 3.005 0 40 JGAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 21882526 JKKOISZWXBEGEO-UHFFFAOYSA-N 494.617 3.259 0 40 JGAB Cc1cc(C)cc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 21884470 LLEZPKXFJNHVER-UHFFFAOYSA-N 489.601 3.471 0 40 JGAB COc1cc(OC)cc([C@H](NC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)c2nccn2C)c1 24024443 NPMSPJDPZRZDBJ-SBUREZEXSA-N 480.590 3.418 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccccc4C(=O)OC)o3)C2=O)o1 33635072 LWHYDPLOHNLWCF-BOPFTXTBSA-N 450.403 3.206 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)C1 36093630 NHXXEOOQKFCLIE-SFHLNBCPSA-N 469.607 3.340 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 38834505 FJPMKVJSSJHATL-SFHVURJKSA-N 452.916 3.073 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 39977874 RKCMSPFWPQMSIB-UHFFFAOYSA-N 485.338 3.402 0 40 JGAB CSc1ncccc1C(=O)N1CCC(CNC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1 44001658 GWHVABKJOKQPHI-HXUWFJFHSA-N 480.634 3.442 0 40 JGAB Cc1cc(C)cc(NC(=O)Cn2nc3n(CCc4ccccc4)c(=O)c4ccccc4n3c2=O)c1 64580803 XASNKYLIYAUZSM-UHFFFAOYSA-N 467.529 3.309 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(Cl)cc1F 71328434 ACLLYHDTJGZHIX-UHFFFAOYSA-N 471.832 3.223 0 40 JGAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)NCCc4ccc(OC)c(OC)c4)c3)c2)n1 71768467 AOMVNYNIHHYWLO-UHFFFAOYSA-N 462.510 3.260 0 40 JGAB CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1c(OC(C)=O)cccc1OC(C)=O)CC2=O 87492990 QAJSRSKXTOZULY-OAQYLSRUSA-N 456.403 3.094 0 40 JGAB biogenic O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 89861178 PNCAOZFOLMERNZ-UHFFFAOYSA-N 450.516 3.092 0 40 JGAB C[C@@H]1CCCCN1C(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C/C(=O)C(C)(C)C 96838993 GWZTXJVIEXYXCP-WSVWZUESSA-N 479.017 3.328 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCC3)s2)cc1 223241145 LLQFOPFRNGQZGZ-UHFFFAOYSA-N 471.564 3.136 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223566641 NNPVDOZMCKKBKF-GOSISDBHSA-N 480.030 3.276 0 40 JGAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1C 223924738 VOIZUOWKRDXWMW-XMMPIXPASA-N 466.559 3.455 0 40 JGAB C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224577776 YXLKDPKXXPFHKH-KRWDZBQOSA-N 499.555 3.009 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224679996 WWDKFLMCMGLLPW-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)cc1)S(C)(=O)=O 225048658 NHUUVRRPAKESCG-HNNXBMFYSA-N 453.973 3.437 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)s2)cc1 225198321 ZKSAAYLBPBHCMI-MRXNPFEDSA-N 464.956 3.333 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225504435 PLYFCJAHEKBEPA-RUZDIDTESA-N 493.629 3.147 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NCC(C)C)C2)cc1 225519024 KUPNACQIKZEFPI-LJQANCHMSA-N 457.596 3.420 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225550710 QVPSDOAPYZTFHE-UGKGYDQZSA-N 499.633 3.252 0 40 JGAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)c1 225850416 USLAQWVLADBHEL-QGZVFWFLSA-N 499.614 3.295 0 40 JGAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(C2CCCC2)C(=O)[C@H]13 227148356 ISEXPHXRTHUVGR-GWQOTCSHSA-N 463.578 3.167 0 40 JGAB CC(C)CN1C(=O)C2(CCN(S(=O)(=O)c3cccnc3)CC2)C[C@H]1Cc1cccc(F)c1 257265829 MAMSVDBZOOAVAZ-OAQYLSRUSA-N 459.587 3.491 0 40 JGAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1c(C)cc(C)nc1=O 257313998 UUZHYLMCVXOIHY-CPIYQPHESA-N 476.621 3.252 0 40 JGAB Cc1noc(C)c1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257338305 YWUWTSONSONFNI-PXNSSMCTSA-N 461.946 3.103 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCc1ccc2c(c1)OCO2 408535084 UNIKCAQDODFTJU-UHFFFAOYSA-N 458.467 3.050 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 408656822 JHRKKLXMINYGPB-LJQANCHMSA-N 482.533 3.433 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccccc1OC 409106094 KSHNBQCKXMSLLZ-FGGAIWKESA-N 481.643 3.482 0 40 JGAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1nc2ccccc2[nH]1 524734863 RQVMOHWUEPKLPD-XMMPIXPASA-N 451.486 3.037 0 40 JGAB CC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(C1CCN(C(C)C)CC1)CC2 643576575 SSMUFNGPZCLXNV-VWNXMTODSA-N 478.722 3.178 0 40 JGAB O=C(C[C@@H]1OC[C@H]2CN(Cc3ncc(C(F)(F)F)[nH]3)CC[C@@H]12)NCc1cc(F)cc(F)c1 1565554752 ZDJUOHMJJGGLHE-XYPHTWIQSA-N 458.431 3.250 0 40 JGAB CCc1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)C[C@H](C)CC3 1372082 VWGQAGJKLXBVDF-CQSZACIVSA-N 498.634 3.426 0 40 JGAB CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12 2128675 MDDVQSBMYABQHX-IBGZPJMESA-N 484.892 3.387 0 40 JGAB biogenic COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C)cc3)cc2)ncn1 2196208 PKTIZEOEIIBUBF-KPKJPENVSA-N 483.575 3.121 0 40 JGAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 2417191 RNQYKZGEHCEUSY-LJQANCHMSA-N 487.818 3.315 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)c1 2625152 QZWNEOCXPAQDMJ-QGZVFWFLSA-N 487.651 3.482 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ncc(Cl)cc1Cl 3263676 KYFVAZLYRAVZAA-UHFFFAOYSA-N 478.379 3.033 0 40 JGAB CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 4556721 YEESKJGWJFYOOK-LALYTILGSA-N 496.670 3.427 0 40 JGAB CC1=NN(c2nc(N)nc([C@@H](C)Sc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)C(C)(C)C1 5856270 BFWTYKALWNZOJU-LLVKDONJSA-N 470.024 3.281 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(NC(C)=O)cc1)n2C 6144061 VIMBRLOLJKBFQU-UHFFFAOYSA-N 471.583 3.134 0 40 JGAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6300462 FYOWPIODBGJINX-UHFFFAOYSA-N 453.564 3.397 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6821015 IIGQDGWKPJDPSU-QGZVFWFLSA-N 457.600 3.432 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4sc5c(c4c3=O)CC[C@H](C)C5)ccc21 8705118 ZHCFKISYYZDSJA-AWEZNQCLSA-N 471.604 3.178 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Oc2ccccc2)c1 8747941 LQYSHORGYSGTSV-UHFFFAOYSA-N 452.532 3.430 0 40 JGAB Cc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(-c3cccs3)c2s1 8798160 XISNMXAJZJNPBE-UHFFFAOYSA-N 451.577 3.239 0 40 JGAB CCOC(=O)C1=C(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)NC(=O)N[C@H]1c1ccccc1 8825089 RTFNTFYSUVAZNZ-SFHVURJKSA-N 472.427 3.230 0 40 JGAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)n1C 9123844 CKACYBGBZFEURK-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCc4ccccc4C3)n2C)cc1 9263662 FJNFJRBULSUHKO-UHFFFAOYSA-N 465.579 3.072 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C 9283466 OXHRJVSOIHSNSA-UHFFFAOYSA-N 457.508 3.004 0 40 JGAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)C1=O 9548620 QCRYSAJXSVAVBP-JOCHJYFZSA-N 498.421 3.438 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9608662 TZPOJKROSZEYIE-BVJYIKDUSA-N 496.633 3.462 0 40 JGAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCCC2)c1 9632539 UNLRNZUQHIJAOB-UHFFFAOYSA-N 465.457 3.323 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1 9752782 FORWXAZZNAWHIG-UHFFFAOYSA-N 498.609 3.316 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1SCC(=O)N1CCCC1 9765521 KCRWZCBNYGIOPY-UHFFFAOYSA-N 473.620 3.438 0 40 JGAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1)S(C)(=O)=O 9850225 GPARVGLVHTVZBI-UHFFFAOYSA-N 477.539 3.275 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(O)c3ccccc13)n2C 9855959 JERHNNRLCGNQLF-UHFFFAOYSA-N 452.536 3.254 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9883099 YJIUEXLDHSBLKJ-UHFFFAOYSA-N 498.586 3.457 0 40 JGAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974426 JXPYUPUGBINKQH-AWEZNQCLSA-N 453.358 3.497 0 40 JGAB COc1cc(OC)nc(NC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)n1 10609356 DJWDMHQWQZBVGJ-SFHVURJKSA-N 498.923 3.190 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccc(Br)cc3)CC2)c(C)c1 12514608 QOKHQVHYEBSPER-UHFFFAOYSA-N 466.401 3.011 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)C[C@@H]2CCCO2)cc1)N1CCCCCC1 12637243 XPGRYRFGDFNVCM-FQEVSTJZSA-N 482.624 3.214 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)C[C@@H](C)O1 12771619 FQQNBLYTAPTOPA-HUUCEWRRSA-N 467.385 3.428 0 40 JGAB COC(=O)c1c(NC(=O)CN2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)sc2c1CC[C@H](C)C2 12929070 DELNDITVHDPITQ-BBRMVZONSA-N 474.579 3.164 0 40 JGAB CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13085194 ICIPMNSNKNTMGD-OAQYLSRUSA-N 460.937 3.339 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 13117863 KCCUQRIOYDQCCB-APWZRJJASA-N 453.564 3.381 0 40 JGAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)c(O)cc2o1 13137185 ZJWVUTKDNGLKTI-UHFFFAOYSA-N 469.346 3.312 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508970 QLWAWPUJRAAZBP-MHZLTWQESA-N 499.571 3.479 0 40 JGAB COc1ccc(NC[C@H](O)COc2ccc(OC[C@H](O)CNc3ccc(OC)cc3)cc2)cc1 13563674 OOKCWSZTQMGGTK-SZPZYZBQSA-N 468.550 3.407 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1csc(NCc2ccccc2)n1 16670004 SZJGYGZREASWIT-UHFFFAOYSA-N 479.562 3.288 0 40 JGAB NC[C@@H](O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 17222994 QIFZMQVMPGNKDL-CYBMUJFWSA-N 497.070 3.386 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859680 MZXNJXVSMYFVGX-HNNXBMFYSA-N 450.944 3.307 0 40 JGAB COc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1 19898609 BIYGAIHGUGJEIH-CQSZACIVSA-N 461.565 3.475 0 40 JGAB CC[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(OC)cc1 19932584 JQSJHUHDBIMLBZ-GOSISDBHSA-N 455.374 3.491 0 40 JGAB O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)C1CCCCC1)Nc1ccc(F)cc1 19941245 KMNSFWRAXMQPHD-XIFFEERXSA-N 479.618 3.123 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c(C)c1 20193860 ZQUBEBXJMSAPEL-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)NCCc1ccccc1 20643984 KINNMIHKPCGEHL-UHFFFAOYSA-N 478.618 3.250 0 40 JGAB C[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 22226753 MRWDAXDIGLGAFN-INIZCTEOSA-N 492.527 3.386 0 40 JGAB CCCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nc2cc(Cl)ccc2c1=O 22875355 AUZXXDKZWDWMRP-LLVKDONJSA-N 450.948 3.071 0 40 JGAB CCCCn1c(N)c([C@@H](c2ccccc2C)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O 23873199 UZCJCNYGJUGKLW-XMMPIXPASA-N 479.600 3.288 0 40 JGAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC 26320567 IVHJBTVTTJYLMS-UHFFFAOYSA-N 458.330 3.058 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)NCC(=O)Nc3cc(C)ccc3OC)cc2)c1 32754007 IBQAWUWGNJMEOA-UHFFFAOYSA-N 477.517 3.398 0 40 JGAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3cc(S(=O)(=O)NC4CC4)ccc3C)o2)cc1 32868744 DZGQTUWIOFQRNG-CQSZACIVSA-N 457.508 3.412 0 40 JGAB CCOc1ccccc1CNC(=O)CCc1nnc2n(CC(C)C)c(=O)c3sccc3n12 35528272 RIWVEGFCUWNSCL-UHFFFAOYSA-N 453.568 3.409 0 40 JGAB COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(C)cc2)cc(OC)c1OC 35993553 ZKMICTNUHTWXHY-CBGDNZLLSA-N 468.428 3.125 0 40 JGAB CCn1c(CCC(=O)Nc2ccc(Sc3ncn[nH]3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 40134628 YQJXBMYQCVTAAK-UHFFFAOYSA-N 499.622 3.147 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(OC)c1OC 43748383 CRNNNYLSRCXEEX-MRXNPFEDSA-N 482.986 3.083 0 40 JGAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 46027367 ZEGCLYGADUIVLP-UHFFFAOYSA-N 496.608 3.285 0 40 JGAB COc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4cccc(OC)c4)no3)c2=O)cc1 48986373 MMEUNULXGGBGCV-UHFFFAOYSA-N 476.514 3.389 0 40 JGAB COc1cc(NC(=O)Cn2c(Nc3ccc(F)c(C)c3)nc(C)cc2=O)cc(OC)c1OC 57507822 OQVDOMYXZSNXMQ-UHFFFAOYSA-N 456.474 3.407 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 57607384 QIFIDCABFBJCPV-DEOSSOPVSA-N 488.592 3.370 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 59475262 WOASCJLBDUPMAH-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccc(Br)c1 67197181 RSOPQISGHCYULK-UHFFFAOYSA-N 454.280 3.206 0 40 JGAB Cc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 67218930 FETRPEHQQQVZRK-UHFFFAOYSA-N 474.908 3.491 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 96114879 ZHUXRTGHQPBUGS-WIOPSUGQSA-N 486.480 3.197 0 40 JGAB biogenic O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NCCn1c(=O)c(=O)[nH]c2ccccc21 96117913 WGKMKZAAQDLDNW-SFHVURJKSA-N 450.926 3.135 0 40 JGAB CCOC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100937427 CNNIWPBRDQVNGH-WBVHZDCISA-N 476.714 3.400 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1 113967094 FGEFIUDYMKDJDK-UHFFFAOYSA-N 470.595 3.286 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222687637 RHTRIKUFDBDOPR-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223099931 ISMIVCNJVIBYFP-NRFANRHFSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223788230 RZPOSYKXQJMBQK-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 224052243 CNJWVKAZUVZVMA-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 224496442 KVGFRQLHMXJFGK-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 224539358 YSDVTZHJHHSUKL-UHFFFAOYSA-N 461.653 3.331 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224985858 CGGLDFJSXRHACS-ZWKOTPCHSA-N 480.030 3.438 0 40 JGAB CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1 225837912 PKZZVYXTITYNAB-NSHDSACASA-N 465.022 3.495 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 226077824 AKNOOCLFBNQFRZ-QGZVFWFLSA-N 464.971 3.485 0 40 JGAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCCN3CCOCC3)cc2)n1 257213720 CIURGUDCANTYRU-XMMPIXPASA-N 461.566 3.264 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1nnc(SCc3ccccc3)s1)O2 260810881 KSWYJBWBJXXQQI-QGZVFWFLSA-N 476.605 3.305 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 408558777 SNKPPMBIZRGMQB-UHFFFAOYSA-N 496.004 3.381 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408656811 JGQQCCFBOZCWSP-DUZVJDNUSA-N 452.551 3.125 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408673712 XQVZNIQXMMQIOK-ZPMCFJSWSA-N 474.513 3.418 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C)cc2c1 604404106 CJPOUMNACOWUPE-JOCHJYFZSA-N 454.486 3.229 0 40 JGAB biogenic CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3cc(C)cn3)Cc3ccccc31)N2Cc1cccnc1 2037942921 NVWKGKLQRQURAF-FTJBHMTQSA-N 486.620 3.405 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccccc2NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC1 627365 GHNUGBRXHLTMCU-MOPGFXCFSA-N 465.550 3.487 0 40 JGAB C[C@@H](OC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl)C(N)=O 3363893 QVZDIUPDFXVCOJ-MRVPVSSYSA-N 451.715 3.478 0 40 JGAB Cc1nc2cc(C(=O)OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc2n1-c1ccccc1 3427647 LCBMAJNXSYTCCR-OAQYLSRUSA-N 483.590 3.162 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8734869 FTXKCHBHTCHBCG-UHFFFAOYSA-N 485.493 3.114 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)NC(=O)NC4CCCC4)cc3C2=O)c1 8882923 WQEUBZJCKZYYOK-UHFFFAOYSA-N 463.490 3.029 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCSCc1cccc(C)c1)S(C)(=O)=O 9113289 SQDBBADAKDRBIW-UHFFFAOYSA-N 457.017 3.473 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1 9404882 JQRGWJKDUOEUMW-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)s1)C1CC1 9500724 HDXNGDIIUDXHNP-UHFFFAOYSA-N 497.400 3.106 0 40 JGAB CCn1c(SCc2cn3ccccc3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9593084 AQVYKEKDKAMBFD-UHFFFAOYSA-N 457.581 3.017 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9594394 WHIAVOMVEAWAFF-UHFFFAOYSA-N 488.635 3.094 0 40 JGAB C[C@@H]1Sc2ccc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2NC1=O 9596158 PWZXNZKHAWEHBW-HNNXBMFYSA-N 495.992 3.281 0 40 JGAB COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)o2)cc1 9640010 HDFPJRHMKHQCJU-UHFFFAOYSA-N 456.524 3.272 0 40 JGAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-n2cccc2)cc1 9738121 YFEZYTPFMHXDAC-UHFFFAOYSA-N 463.519 3.450 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 9745347 UVPRCSOYPMZJGL-OAQYLSRUSA-N 457.596 3.300 0 40 JGAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Br)cc3F)C2=O)c1 9748217 LHVSDVCSZNSHSR-MSOLQXFVSA-N 474.290 3.137 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2Cl)ccc1F 9748729 KFEXODIXOATNDA-INIZCTEOSA-N 481.977 3.476 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCCC2)cc1 9788977 CYFJCKBASHXNQQ-QHCPKHFHSA-N 457.596 3.047 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 9851187 HFLOXCKSGRRMOP-UHFFFAOYSA-N 481.574 3.205 0 40 JGAB O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(I)cc1 9852897 LOLVIMMRYSFNJG-UHFFFAOYSA-N 499.305 3.245 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 9908205 KELOTQLGNGDGSD-OAQYLSRUSA-N 481.509 3.249 0 40 JGAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccco2)c1 9972806 XQGJUUPUERBPNT-NHCUHLMSSA-N 465.458 3.048 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)c1 10060238 DUKVGBPJZPNYQL-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2CCc3ccccc32)cc1C(=O)N1CCC(C)CC1 10113786 FUCRLSGUBPYLTK-UHFFFAOYSA-N 471.623 3.298 0 40 JGAB Cc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)c(C)c1 11666292 XZLDPZLTISUGEQ-UHFFFAOYSA-N 465.535 3.205 0 40 JGAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)cc1 11964010 CMVCSZUTDBSWBD-UHFFFAOYSA-N 495.605 3.419 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c(C)c1 12696459 KSCQWBNLKGMPIR-UHFFFAOYSA-N 469.607 3.275 0 40 JGAB Cc1ccc(C)c(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 12708800 HMLIEVJOXFIONN-FFZYEISDSA-N 489.613 3.466 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)c1 12798124 ZXZZEPMGAUKTQP-JXMROGBWSA-N 476.551 3.157 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 12816358 DSXIWJQKXOEYEQ-UHFFFAOYSA-N 475.519 3.122 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)s1 12843460 AFFIOFCWLOJFIV-JTQLQIEISA-N 465.992 3.104 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12950321 DFFHHIPUYOKBGC-KRWDZBQOSA-N 463.987 3.390 0 40 JGAB O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12981595 XFQQPXCOHJYXAD-UHFFFAOYSA-N 484.496 3.194 0 40 JGAB COc1ccc(-c2csc(NC(=O)COC(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)n2)cc1 13134101 LVTWAQHDBMHPSV-IBGZPJMESA-N 479.558 3.392 0 40 JGAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500855 DHZFXLXWSBAOMV-QHCPKHFHSA-N 489.580 3.325 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686630 UNIOYFJPOTXFRK-JOCHJYFZSA-N 475.611 3.253 0 40 JGAB O=C1C(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccc(Br)cc21 14245693 ZDNRBEWSRRKWBF-UHFFFAOYSA-N 486.322 3.015 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14251629 BFDFLBSYMNFQNO-SFHVURJKSA-N 462.543 3.046 0 40 JGAB Cn1c(=O)oc2ccc(CNC(=O)CSc3nnc(C45CC6CC(CC(C6)C4)C5)o3)cc21 15082877 ARMBWIPIAHIZOW-UHFFFAOYSA-N 454.552 3.391 0 40 JGAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]2[C@@H]2CCCN21 16010265 KERJIIWSOCCQFR-DNBVQBCISA-N 465.937 3.342 0 40 JGAB COc1ccc(-c2noc(Cn3ccn4nc(-c5ccccc5OC)cc4c3=O)n2)c(OC)c1 16842019 QZGCOJJKXDPULX-UHFFFAOYSA-N 459.462 3.287 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(Cl)cc3)nc2O)cc1 16954594 QBHSAPFUCYFWQO-UHFFFAOYSA-N 479.967 3.086 0 40 JGAB CCCc1nnc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)cc2)s1 17044161 GLNWWVWOOSTNMY-LJQANCHMSA-N 472.592 3.254 0 40 JGAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccc2c(c1)OCO2 17190087 UVMCSEUGMGJFLV-UHFFFAOYSA-N 466.497 3.445 0 40 JGAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C 18099835 YJGYHPPKIYKRCE-APWZRJJASA-N 498.605 3.061 0 40 JGAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCOCC3)cc12 20037050 OWAQRDLQDKHWEI-OAQYLSRUSA-N 452.551 3.496 0 40 JGAB COc1cc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccn5)CC4)nc3C2)cc(OC)c1OC 20102247 YJQFQWIWYMDUNX-GOSISDBHSA-N 489.576 3.445 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)c1ccccc1 20568099 UEDVBAGHWRTNFJ-LJQANCHMSA-N 480.590 3.429 0 40 JGAB O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 20615759 VZWSOQRDEOSVPT-UHFFFAOYSA-N 495.939 3.344 0 40 JGAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)c1cc(C)n([C@H]3CCS(=O)(=O)C3)c1C)CCCC2 21373252 PATAWHQIHZIBBB-INIZCTEOSA-N 492.619 3.403 0 40 JGAB Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 21559469 HHRLUCDDWZZVLA-NIYFSFCBSA-N 468.550 3.271 0 40 JGAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250491 TZNBULYCBKXRIA-OAHLLOKOSA-N 485.027 3.339 0 40 JGAB Cc1noc(CSc2ccccc2C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)n1 22765463 YZMYQOLFQMKIAH-UHFFFAOYSA-N 466.519 3.358 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2 22909181 ORMVGXXYPKRVNX-UHFFFAOYSA-N 477.030 3.147 0 40 JGAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc(NC(=O)[C@H]2CCCO2)c1 22967142 LCCYBILQCPLYTJ-HXUWFJFHSA-N 463.490 3.275 0 40 JGAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N(CCn1cccn1)c1nc2ccccc2s1 23144695 AQCYRJRIFYAKIT-QGZVFWFLSA-N 487.632 3.441 0 40 JGAB C[C@H](OC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)C(=O)N(Cc1ccccc1)Cc1ccccc1 24923778 QOFMLPAYTOCUHG-CPJSRVTESA-N 484.556 3.267 0 40 JGAB C[C@@H](SCc1cnn(-c2ccccc2)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 24973309 TVLXPZXXDMQGIC-LJQANCHMSA-N 470.620 3.027 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 25270035 MOGOUOCMSZQBPM-UHFFFAOYSA-N 489.663 3.230 0 40 JGAB O=C(NCc1cccc(CN2CCCC2)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32462785 NSSZGLXTKMQNFY-UHFFFAOYSA-N 459.587 3.139 0 40 JGAB CCc1ccc([C@@H](C)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1 32636361 JQIOQHBENZGFDI-MRXNPFEDSA-N 489.619 3.381 0 40 JGAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)c1 35377664 OZSWMKDWIQNJEN-UHFFFAOYSA-N 453.520 3.221 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1Cl 44871984 AGSKGMVSIGVXOY-QGZVFWFLSA-N 480.030 3.415 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1)Nc1ccc(F)cc1 57315541 JMQCFNJBPUZUMK-UHFFFAOYSA-N 472.524 3.015 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)CC1 67236249 XUBFIXNGBQCKLS-UHFFFAOYSA-N 493.589 3.124 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)N1CCc2ccccc21 67317566 SKWGNTWYIIQKEV-UHFFFAOYSA-N 460.456 3.248 0 40 JGAB Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1NC(=O)N1CCC(C2OCCO2)CC1 69230299 QFOAADUDXXWGDI-UHFFFAOYSA-N 488.585 3.229 0 40 JGAB COc1ccc2c(c1)C1(CCN(C(=O)[C@H](Cc3ccccc3)NC(C)=O)CC1)C[C@@H]2CC(=O)O 96268146 FZKXHELRDKJWDU-RDPSFJRHSA-N 464.562 3.265 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2I)sc2cc(F)ccc21 100876494 NUEPBRXYYJDGDX-JZJYNLBNSA-N 470.263 3.361 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 108953330 VBPCCLBQYRWYQF-LZYBPNLTSA-N 479.272 3.336 0 40 JGAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 222918402 YNNRHWNAWMKXIC-AWEZNQCLSA-N 495.395 3.070 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222946314 FGZXDGWUXOTWGW-DLBZAZTESA-N 458.580 3.369 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223020658 OZIPFNCAGBBURO-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 223533507 SVEBVBKJHAACKN-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 224087342 IRUAGHPVYNPSSE-NRFANRHFSA-N 485.650 3.280 0 40 JGAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)ccc1OC(C)C 224303779 CMSMVXZGVBLFCS-UHFFFAOYSA-N 476.580 3.373 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224567738 RSOPZEJPELIRKT-QFIPXVFZSA-N 480.030 3.033 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225217697 HJEFZCQJWDIAAW-SVFBPWRDSA-N 474.001 3.315 0 40 JGAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)n1 225402099 KIWJCLFGKDLAJG-AWEZNQCLSA-N 464.494 3.136 0 40 JGAB CN1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 225513454 DZNHGYWLXNKLKI-LJQANCHMSA-N 457.596 3.199 0 40 JGAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225617023 BUMZVEYDFYWGAU-VQIMIIECSA-N 464.584 3.443 0 40 JGAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 260904031 ZUNBWKNFCKWTCV-JOCHJYFZSA-N 461.584 3.105 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1 408546133 QXYRYWIVGDWYPF-UHFFFAOYSA-N 468.487 3.313 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408600352 AGIMGLNNCSVCRJ-WMZOPIPTSA-N 457.379 3.178 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1cccc(Cl)c1 408655166 LCYCERFVEWKFCS-NSHDSACASA-N 484.723 3.322 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408662807 POFQZSYWHRXQAZ-ZFNAHCARSA-N 495.757 3.088 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408665713 WGTOONOGYPWTHK-UHFFFAOYSA-N 454.479 3.355 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 409325230 YABWESRHGFUCDF-UHFFFAOYSA-N 481.574 3.205 0 40 JGAB COC(=O)c1ccc(CNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)o1 524731526 ASVPOIKNKOFGFC-MRXNPFEDSA-N 491.452 3.445 0 40 JGAB biogenic COCC12CCCCN(C(=O)c3ccc(O)nc3)CCOc3ccccc3C(=O)N(CC1)CC2 643575015 IVLGBZNJJSGJMV-UHFFFAOYSA-N 467.566 3.361 0 40 JGAB COc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1 916736 FGEMCQRZPLKBBS-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1 1370673 AMZQYZRWSSLHSR-UHFFFAOYSA-N 494.602 3.223 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 3239566 YKITYEBCFRZXNH-MRXNPFEDSA-N 473.551 3.004 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)c1)N1CCOCC1 3347695 RYUVYJGNRGWZSX-UHFFFAOYSA-N 491.576 3.161 0 40 JGAB CCOC(=O)NCC[C@]1([C@@]2(CCNC(=O)OCC)C(=O)Nc3ccccc32)C(=O)Nc2ccccc21 5048557 WGZOELGURRQRLJ-CLJLJLNGSA-N 494.548 3.039 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]42)cc1 6601102 MOBWZNNZCRXZSI-JWDUHDAQSA-N 486.524 3.211 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 8676998 HMBUONRJKCSMAA-NRFANRHFSA-N 469.592 3.087 0 40 JGAB CC(=O)c1cccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 9094936 JNOCKHCZCOINRI-UHFFFAOYSA-N 483.512 3.023 0 40 JGAB CCOC(=O)C1=C(NC(=O)CSc2nnc(-c3cc(C)on3)o2)S[C@H]2CCCC[C@@H]12 9289657 KBPWDPPNPNNXFR-YPMHNXCESA-N 450.542 3.322 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3C(=O)N(C)C)c2)c1 9319632 YIZBTYFMBKOGRR-LJQANCHMSA-N 494.411 3.251 0 40 JGAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1 9425920 WEIOFJCAQFAOAR-INIZCTEOSA-N 487.464 3.325 0 40 JGAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9465624 MVWPDEGPRNFUSV-UHFFFAOYSA-N 493.029 3.402 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2)c(=O)n(-c2ccccc2)n1C 9495539 JRAUFQWKSNQRGY-NHCUHLMSSA-N 474.517 3.342 0 40 JGAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3CCCCCC3)c3ccccc32)CC1 9519848 INEIZKYPEGHLGR-UHFFFAOYSA-N 459.612 3.076 0 40 JGAB O=C(CN(Cc1ccccc1F)C1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9535609 ZCFDOTIIZYBLEL-UHFFFAOYSA-N 472.007 3.038 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Br 9632871 GNNPLZFXAMYRCZ-UHFFFAOYSA-N 481.368 3.338 0 40 JGAB Cc1ccc2[nH]c(SCC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)nc2c1 9834333 UKMCJSCCDYHWDR-UHFFFAOYSA-N 471.542 3.490 0 40 JGAB O=C(c1cccc2ccccc12)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849287 YDADKJCHCWFORE-UHFFFAOYSA-N 453.481 3.465 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 10317554 XIATUPWNUNNNRZ-UHFFFAOYSA-N 467.927 3.253 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 12530093 YGCNXHPDTCZEKE-UHFFFAOYSA-N 487.987 3.023 0 40 JGAB O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(Br)cc1Cl 12561109 FLNYXPSFKLSWJO-UHFFFAOYSA-N 465.778 3.443 0 40 JGAB COc1ccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1S(=O)(=O)N1CCOCC1 12754461 NNCQEQPIYCWBEF-UHFFFAOYSA-N 473.551 3.028 0 40 JGAB O=C(NC[C@H](c1ccccc1)N1CCCC1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12798976 AMGZBIOSLPOROX-JOCHJYFZSA-N 477.577 3.319 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1 12864302 RYILBHSUHOGUJC-KTLDDFEXSA-N 481.634 3.172 0 40 JGAB biogenic CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 12883437 GASZDIULMREVBT-ICSRJNTNSA-N 489.613 3.076 0 40 JGAB biogenic O=C(c1ccccc1OC(F)F)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12912484 COUZZTAGCABMBZ-UHFFFAOYSA-N 474.533 3.423 0 40 JGAB COc1cc(/C=C/C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1OCC(C)C 12919700 BHDLWKVWSPWRJR-PKNBQFBNSA-N 488.606 3.081 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13016625 OTCCCIOLARWBMK-YLJYHZDGSA-N 465.616 3.241 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1 13163663 QREZSRUZLANGRD-HXUWFJFHSA-N 453.520 3.096 0 40 JGAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13509313 IDBBALUWRLWIGZ-SANMLTNESA-N 486.576 3.487 0 40 JGAB CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccccc3)CC2)=NC1=O 13736067 HMZFITDUOGNNQX-HHHXNRCGSA-N 455.562 3.488 0 40 JGAB CCCCc1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 13844540 FFUWTDHQQJMEJN-SFHVURJKSA-N 469.611 3.419 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc(C(=O)OC)c1 15589556 LDHVWRMRWUZMOX-UHFFFAOYSA-N 457.460 3.079 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)NC(C)C 15949892 NQOIMSSQDKKNIR-UHFFFAOYSA-N 466.003 3.306 0 40 JGAB COC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(=O)Nc4c(C)cc(C)cc42)N2CCC[C@H]32)sc(C)c1C 16000541 JPXBQLTVTVRGNQ-XTGARRHESA-N 493.585 3.200 0 40 JGAB COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1OC 16959877 NMFPEEGJQVRPIL-UHFFFAOYSA-N 494.935 3.110 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882136 OHULCNNUAILMLI-HSZRJFAPSA-N 476.529 3.156 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccccc1 20609347 SDVAZAJOPWZLIW-ITICKHJUSA-N 470.497 3.400 0 40 JGAB CC(C)[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20760236 FQKXKYMCCLSRAR-RWJVBYDYSA-N 476.536 3.376 0 40 JGAB biogenic COc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3Br)n2N)cc1OC 22612274 CUYBOBZBPSWIFO-UHFFFAOYSA-N 492.399 3.189 0 40 JGAB O=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 22766721 XGRYUQBVOCFFGG-OAQYLSRUSA-N 463.559 3.374 0 40 JGAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccccc1Cl 23485622 XTVYUTFSYRTZNI-JOCHJYFZSA-N 483.977 3.132 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCCCn1ccc2ccccc21 24705225 UEEQJAOWBLKRQW-UHFFFAOYSA-N 469.485 3.415 0 40 JGAB O=C(CN1CCC(NC(=O)c2ccccc2)CC1)Nc1ccnn1Cc1cccc(Cl)c1 25831510 QZKMSLADUHYXPM-UHFFFAOYSA-N 451.958 3.418 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)N2CCCC2)c1 27341852 JARLAGOLLABYRH-JOCHJYFZSA-N 450.514 3.256 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 29142612 RHUPUGBJOMMDHB-QFIPXVFZSA-N 452.942 3.461 0 40 JGAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 29527591 VPXIHMSJIHMIPJ-SANMLTNESA-N 474.517 3.077 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)C2)cc1 35277681 CVSFCSFEQKWMBN-UYAOXDASSA-N 468.579 3.159 0 40 JGAB O=C(C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1)N1CCC2(CC1)OCCO2 35461684 VYHGDHRZNOYBPY-UHFFFAOYSA-N 475.549 3.381 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)s2)no1 35597080 IFDJCTSKMZCLPG-UHFFFAOYSA-N 496.977 3.320 0 40 JGAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3cccs3)CC1)cn2CCC(=O)O 36354761 QJEVVEJALIVIKF-JOCHJYFZSA-N 457.552 3.130 0 40 JGAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 38205610 PRGIDMWSORUCCW-OAHLLOKOSA-N 462.293 3.195 0 40 JGAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 38535148 UXMHYYNNGNPFTO-UHFFFAOYSA-N 494.360 3.481 0 40 JGAB Cc1onc(-c2ccc(F)cc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 40073727 AGPGIOFDXDVDFU-UHFFFAOYSA-N 469.538 3.425 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](C(N)=O)CC[C@@H]3C)c2)c1 40135684 OYQITLDPSMCZGM-GOEBONIOSA-N 494.411 3.284 0 40 JGAB CC(C)(C)[C@H](CN1CCc2ccccc2C1)NC(=O)NCc1ccc(N2CCOCC2)nc1 40150040 WYTGLHSWJZJUCB-QHCPKHFHSA-N 451.615 3.190 0 40 JGAB CC(C)CCNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746606 WZFJFCNMZVBIJE-IGUJJWBZSA-N 458.562 3.305 0 40 JGAB biogenic COc1cccc(-n2ccn3c(SCC(=O)Nc4ccc(Br)cc4)nnc3c2=O)c1 46047563 RMOTYISUZYYDEZ-UHFFFAOYSA-N 486.351 3.382 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc(OC)c1 57426759 SNUNPEKSHFIXKC-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB O=C(CNc1ccccc1N1CCCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 57529708 VTYPAEHIJLXPHU-UHFFFAOYSA-N 474.602 3.151 0 40 JGAB COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@](C)(OC)[C@@]5(O)C[C@H]34)CC2)c1 61997030 HWGAGESRKNXOOM-HZQFOQKQSA-N 472.626 3.095 0 40 JGAB biogenic COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1OC 67218757 CTKSZSMWKYKWPS-UHFFFAOYSA-N 497.548 3.038 0 40 JGAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1CCO 67301364 LIYQKRXHEKWAOP-UHFFFAOYSA-N 489.450 3.182 0 40 JGAB COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 68713360 ZZHDJUFEAPQCHC-MHZLTWQESA-N 475.497 3.353 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccccc3)C2=O)cc(OC)c1OC 96544314 CRDNNHWGPAHONE-CPNJWEJPSA-N 456.520 3.108 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 100422142 GKCOZSDBJLATDI-VYUAFQCHSA-N 498.535 3.285 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Br)c(C)c1 223028674 PYKNIVWYHFWFPI-UHFFFAOYSA-N 497.411 3.358 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl 224611377 VCRCGSRWDHKLOL-KRWDZBQOSA-N 480.030 3.415 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1cccc(Br)c1 224674014 ZHUUNSJCTYYHOE-UHFFFAOYSA-N 457.365 3.493 0 40 JGAB Cc1cc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)ccc1Br 224771326 TYUAXQWFKFPPQE-UHFFFAOYSA-N 494.455 3.436 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225104572 SMFJWVMFQMTWGI-WOJBJXKFSA-N 459.612 3.093 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NC[C@@H]1COc2ccccc2O1 225247990 ULXARDMLTDVIDI-LJQANCHMSA-N 452.532 3.223 0 40 JGAB COc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225327824 LNMDNSKQPRODSM-UHFFFAOYSA-N 466.972 3.364 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225476683 FQULJJLEXLFZEK-HTAPYJJXSA-N 495.592 3.453 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@@H](C(=O)NC(C)(C)C)C(C)C)[C@H]4C2=O)c(C)c1 245227440 MXKKWDKRGDXODK-TTZIAJGVSA-N 454.567 3.072 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 257219442 DGTXJSQOJYMNIM-UHFFFAOYSA-N 464.609 3.196 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccccc2C(F)(F)F)[C@H]1c1ccccc1 257233668 GQEFPNGWBQLFNS-ONTIZHBOSA-N 476.499 3.052 0 40 JGAB CN([C@H]1CCCN(C(=O)c2cccc(Cn3ccnc3)c2)CC1)S(=O)(=O)Cc1ccccc1 257330947 XQSUTRWQGOJLGH-DEOSSOPVSA-N 466.607 3.388 0 40 JGAB COC[C@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 408618861 GOPSIZCPIAOOOC-INIZCTEOSA-N 469.401 3.100 0 40 JGAB O=S1(=O)C[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)[C@@H](O)C1 575423082 NUYOVNJAYYYNOG-YADHBBJMSA-N 464.609 3.105 0 40 JGAB O[C@H]1CCN(Cc2cccc(OCCCN3CCCCC3)c2)C[C@]1(O)COc1ccc(F)cc1 585282674 MOOQDGZPSLTTJC-SVBPBHIXSA-N 472.601 3.457 0 40 JGAB COc1cccc2c1OC[C@@H](NC(=O)c1ccc(C(=O)N[C@H]3COc4c(cccc4OC)C3)s1)C2 590564547 LUTREQBSXFUYTI-HDICACEKSA-N 494.569 3.232 0 40 JGAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1)c1ccccc1F 1339731 BWYANLVRTQCOPX-UHFFFAOYSA-N 456.481 3.316 0 40 JGAB C[C@H](C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)N1C(=O)c2ccccc2C1=O 2694976 COAAPZDLNJKTIR-CQSZACIVSA-N 498.586 3.094 0 40 JGAB O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1ccc(N2CCOCC2)c2nonc12 2780651 OERCOVJUIWKOHG-UHFFFAOYSA-N 470.839 3.444 0 40 JGAB CCn1ncc(CN(C)C(=O)c2cnn3c(C(F)(F)F)cc(-c4cn(C)nc4C)nc23)c1C 2781331 NVEHDGJGUZGUAO-UHFFFAOYSA-N 460.464 3.254 0 40 JGAB O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3408649 WTMZGGBDCWDVNI-UHFFFAOYSA-N 491.367 3.194 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-n3cnnn3)c2C)cc1 3452993 VUGVAZSQUWPVNI-UHFFFAOYSA-N 478.534 3.057 0 40 JGAB CCOc1cc(CN2c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCC[C@@H]32)ccc1OC 8710609 CAZFEWGGIDMPEX-DEOSSOPVSA-N 473.595 3.061 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nn1-c1ccccc1Cl 8727222 KJSGUKQRIOYMAG-UHFFFAOYSA-N 463.925 3.315 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1O 8757051 IYFLFBIRRRPOHN-RCCKNPSSSA-N 467.547 3.176 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1cccs1)C[C@@H]1CCCO1 8769000 OPSFZHAOZRQHAD-KRWDZBQOSA-N 485.027 3.244 0 40 JGAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 8831650 SIZWXFTYSMHHMI-UHFFFAOYSA-N 468.579 3.033 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2SC)cc1S(=O)(=O)N1CCCC1 8881595 YPHMBGHNWCBQPW-OAHLLOKOSA-N 478.592 3.386 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1N1CCCCC1 9206285 VEEYOWRTOLVJIS-GOSISDBHSA-N 495.605 3.315 0 40 JGAB CCCCn1c(N)c(N(CC)C(=O)/C=C/c2ccc(OCC(C)C)c(OCC)c2)c(=O)[nH]c1=O 9493140 WWCHAOYAMJOYBC-ACCUITESSA-N 472.586 3.419 0 40 JGAB COc1ccccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519223 ZEMPFNHWSDBXRK-PEKVBPLLSA-N 457.534 3.407 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 9731563 NAFRMNSTCQRJFJ-GOSISDBHSA-N 462.535 3.238 0 40 JGAB O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCC(Cc2ccccc2)CC1 9860388 JLGGSQYZMFJYSN-VXKWHMMOSA-N 469.632 3.462 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)CC1 9955232 WBSGMZMXEFHMIP-UHFFFAOYSA-N 471.608 3.448 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)cc12 10219873 FIUIYBGMRLCGBK-HXUWFJFHSA-N 468.579 3.329 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccccc2)cc1 10277244 QOFHEIOLEYZZGJ-UHFFFAOYSA-N 459.612 3.273 0 40 JGAB COc1ccc(-c2cc(C(=O)NC3CCCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 11696163 JAMQMNIEXZTZNH-GOSISDBHSA-N 468.579 3.447 0 40 JGAB C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11919110 RBMHXGNZCSVWQG-CABCVRRESA-N 474.355 3.439 0 40 JGAB CCc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](c4ccccc4)CC3=O)c2)s1 12413619 ZSUGBTTZBXEZHU-MRXNPFEDSA-N 486.575 3.066 0 40 JGAB S=C(N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1)N1CCN(c2ccccc2)CC1 12524154 QYSVJFOFVILYQS-UHFFFAOYSA-N 499.621 3.115 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12562603 OTCIEKNPRPQXKA-UHFFFAOYSA-N 487.603 3.323 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 12845897 KXMSDHIEHYXUSB-GOSISDBHSA-N 450.944 3.159 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC2(C(=O)O)CCCCC2)CC1 12865305 DDWBODOJXTXVPY-WMZOPIPTSA-N 467.607 3.068 0 40 JGAB biogenic C[C@H]1Oc2ccccc2N(CCC(=O)N(C)CC(=O)Nc2ccccc2Br)C1=O 12904717 UOZRBFWCFKMBMJ-CQSZACIVSA-N 460.328 3.050 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2ccccc2Br)cc1S(=O)(=O)NC1CC1 12974951 WWXFLSAHHZNYCZ-LBPRGKRZSA-N 453.358 3.389 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 13063939 PAMFVEWSDFSLOI-UHFFFAOYSA-N 495.557 3.058 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13508860 QJUHBSWQYFHYNY-AREMUKBSSA-N 471.561 3.272 0 40 JGAB C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1)C(=O)O 13579143 CMTYIFQNVGUJPL-FYWRMAATSA-N 480.546 3.185 0 40 JGAB O=C(CCNS(=O)(=O)c1cccc(Br)c1)OCC(=O)c1c[nH]c2ccccc12 14169330 KSVCHFUTIXEQOR-UHFFFAOYSA-N 465.325 3.025 0 40 JGAB C[C@H]1CCc2sc(C(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)cc2C1 14171545 JOGJYGSABQHJEK-KRWDZBQOSA-N 477.652 3.126 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 15954139 FLDOKNRIKFIKLS-HRFSGMKKSA-N 484.593 3.093 0 40 JGAB biogenic CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 15998023 JKPVJIYXJQGUAT-UHFFFAOYSA-N 477.892 3.320 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)c1C 16350061 HZQNUWWEGIMLEY-UHFFFAOYSA-N 451.592 3.426 0 40 JGAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)c(OC)c1OC 17197294 GGNQMPXERRPSBP-DKSTVMKVSA-N 487.475 3.077 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)C2=O 18970038 DDFFMZINWUORMT-SJODRWRQSA-N 487.553 3.137 0 40 JGAB CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 19972535 WCWOYQATKZVPKI-HXUWFJFHSA-N 486.366 3.023 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(F)cc1 20245231 XQZJDKBXOZBESX-UHFFFAOYSA-N 477.986 3.281 0 40 JGAB COC(=O)c1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)[nH]c2ccccc2c1=O 20981923 HCKHTTAPTNTCEL-UHFFFAOYSA-N 458.492 3.071 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N(C)C(=O)C(F)(F)F)CC2 22067285 BGKNQBHEZDTGMU-AWEZNQCLSA-N 453.413 3.453 0 40 JGAB in-vitro O=c1cc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2scc(-c3ccccc3)n12 23817065 HZPMAMVGGHDDIQ-UHFFFAOYSA-N 484.578 3.069 0 40 JGAB O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23968040 AHOCPHDRKGDWFZ-QFIPXVFZSA-N 499.036 3.197 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccn23)CC1 23983117 QQADYOGMLVJSMK-UHFFFAOYSA-N 451.552 3.113 0 40 JGAB COc1ccc(Cl)cc1CN1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1 25201225 UKUBNMNHOMBXIB-UHFFFAOYSA-N 450.366 3.466 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 27538811 MVTRELMJHQCJJI-FOIQADDNSA-N 463.456 3.017 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 30550183 LKIKMRHHYUAKNX-NRFANRHFSA-N 458.971 3.337 0 40 JGAB C[C@H]1CN([C@@H](C)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1 32429862 MMOYWJIWWKLJME-OKZBNKHCSA-N 472.051 3.132 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2c(C)cccc2C)=N[C@H]2CS(=O)(=O)C[C@H]21 32640077 KTDSHDOEPFEFJU-FUHWJXTLSA-N 459.593 3.026 0 40 JGAB CCOC(=O)C1=C(CN2CCn3cccc3[C@H]2C)NC(=O)N[C@@H]1c1ccccc1OC(F)F 32857904 YZYQEWYOABUDBJ-JLTOFOAXSA-N 460.481 3.337 0 40 JGAB CCOC(=O)c1c(NC(=O)Cn2c(NCCO)nc3ccccc32)sc2c1CC[C@H](C)C2 32957684 QRVMKKDSAWMIRC-AWEZNQCLSA-N 456.568 3.442 0 40 JGAB CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc21 32958281 RWMYOCRZLOZDMO-INIZCTEOSA-N 477.517 3.275 0 40 JGAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1 32983501 SOXUFRNLHYTQDF-ZDUSSCGKSA-N 458.458 3.022 0 40 JGAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4ccccc4Cl)CC3)s2)no1 35597079 ZNIUQMCHCDRHHA-UHFFFAOYSA-N 478.987 3.181 0 40 JGAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 35682971 YRKYHJPMOKNRLD-MRXNPFEDSA-N 467.576 3.153 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478436 BPWWKXCDNJUSDQ-VWLOTQADSA-N 462.594 3.238 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 61943457 ZFQNLLVIUSMCDU-KHTISZTLSA-N 465.937 3.397 0 40 JGAB Cc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)cc1 65501967 GBDHMPUFJPWPFW-JXMROGBWSA-N 460.559 3.431 0 40 JGAB COc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2cc(OC)c4c(c2OC)OCO4)CC(=O)N3)c1 66087485 LMLISZVAIGQGSP-AWEZNQCLSA-N 466.446 3.404 0 40 JGAB COc1ccc(CCNC(=O)c2cn(-c3ccc(-c4nc(C5CC5)no4)cn3)cn2)cc1OC 71768291 LZTGTAVLMWWDKM-UHFFFAOYSA-N 460.494 3.184 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)cc2c1 95549334 RNTLKJYAIPWJPH-UHFFFAOYSA-N 493.656 3.361 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)[C@H]1COc2ccccc2O1 96594307 QHMSQIIHQDNWTQ-AUUUKSDWSA-N 476.457 3.281 0 40 JGAB Cc1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)c1 97943549 YGXZUMYOVMILPX-OAQYLSRUSA-N 465.941 3.110 0 40 JGAB C[C@@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 100150378 JGWQELSUJNJYBX-LEOXJPRUSA-N 470.319 3.200 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(OC)OC)cc1 100568204 IZYLMQIPCWFECI-BBHZHJQOSA-N 467.132 3.462 0 40 JGAB COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100750939 YYXJGWOZPDLZDS-WRRVINCMSA-N 485.536 3.086 0 40 JGAB CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 123417965 AZQXUKYKNURJJT-JZORXXFVSA-N 492.609 3.366 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3OC)CC2=O)cc1 138624523 SHHHHSZCHZDZEN-GOSISDBHSA-N 468.506 3.187 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222632184 PEAOBHQTZICUIU-NRFANRHFSA-N 481.565 3.063 0 40 JGAB COc1ccc(CN(C)C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC 222826039 KXGOQADYFPHLMR-UHFFFAOYSA-N 456.511 3.187 0 40 JGAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 224068060 PURYRSZEPZQITM-HXUWFJFHSA-N 481.618 3.202 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224195846 LIPSVFNQQPSDCS-NRFANRHFSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224688268 DHUPGDXHJQIYFA-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O 224986479 CCNPTGKJDFVYOL-PMACEKPBSA-N 489.638 3.183 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(F)c(Cl)c1 225659355 SOCWSBMZDPYZFV-UHFFFAOYSA-N 456.923 3.080 0 40 JGAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)C)c1 225662162 YMQWZPCXJFOIAT-SFHVURJKSA-N 465.550 3.013 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225671654 DNNRQWZYYIOSMQ-IBGZPJMESA-N 494.057 3.458 0 40 JGAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)Nc1ccccc1 245230519 TXMYXWWXHJQKGR-CVTBUWDKSA-N 486.572 3.214 0 40 JGAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccccc21 260838995 GKGUEZGRMDSSQC-QGZVFWFLSA-N 476.605 3.386 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1Cl 408554982 WCGDYYZXCFTWHQ-JTQLQIEISA-N 494.738 3.259 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 408590730 KRNCHQYGKHBMGU-UHFFFAOYSA-N 466.987 3.117 0 40 JGAB CC(C)Oc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 408614267 AJMKISFCMKOXTK-UHFFFAOYSA-N 488.347 3.483 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1 408638497 CQFSBFGGFXXNED-INIZCTEOSA-N 456.454 3.454 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408663604 QBZFWWQPBAOWDZ-HTUUBCJYSA-N 490.512 3.194 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)N2CCN(C)CC2)n[nH]1 409167183 HNDPZUOKNJVLSF-QGZVFWFLSA-N 485.441 3.105 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 409315410 VFIRPZRRBNVDPR-UHFFFAOYSA-N 499.564 3.344 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 409317209 SOFYLDUSQJUOII-UHFFFAOYSA-N 467.547 3.483 0 40 JGAB COc1cc([C@@H](CC(=O)NCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O 524729382 QWVFENSNGZDVKV-MRXNPFEDSA-N 463.490 3.125 0 40 JGAB biogenic C[C@]1(c2ccc(CNC(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)cc2)NC(=O)NC1=O 570262360 LZQXEEPBHHQWEE-HHHXNRCGSA-N 483.528 3.266 0 40 JGAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@@H]1c1ccc(Br)cc1 856666 DAZUGCLDGIPVCF-IKVWTGGYSA-N 455.345 3.392 0 40 JGAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C 878877 SIJYLTQSGBBNAT-UHFFFAOYSA-N 464.635 3.354 0 40 JGAB COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccccc1 1190789 AOMXPQZVESMNPM-RIYZIHGNSA-N 450.232 3.059 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1 6559522 GTSKGYHYAQRNIJ-UHFFFAOYSA-N 469.544 3.349 0 40 JGAB CCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8915166 XTTQGOIJKVPNLZ-GOSISDBHSA-N 455.532 3.330 0 40 JGAB Cc1nc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3Cl)n2C)sc1C 9302438 LRKNGCTUMZTHLE-UHFFFAOYSA-N 450.977 3.454 0 40 JGAB Cc1nc2sccn2c1C(=S)NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9439968 LEHRBQKCSCUYJB-UHFFFAOYSA-N 462.622 3.374 0 40 JGAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9516933 QCWDXFRDPALRML-QGZVFWFLSA-N 467.551 3.206 0 40 JGAB COc1cc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC 9560613 BRCYYWJNDZXSRZ-UHFFFAOYSA-N 470.551 3.203 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCc3sccc3[C@H]2C)c(=O)[nH]c1=O 9584650 YFZSOQHXGCEOEL-QGZVFWFLSA-N 481.622 3.133 0 40 JGAB O=C(N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 9851674 FSKAUUUCVPMMCC-UHFFFAOYSA-N 457.582 3.135 0 40 JGAB O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCC(Cc2ccccc2)CC1 9860390 JLGGSQYZMFJYSN-FCHUYYIVSA-N 469.632 3.462 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(C(=O)OC)cc4)N3C2=S)cc1 9892289 KWNSBVCNDJDFLL-PKOBYXMFSA-N 456.545 3.398 0 40 JGAB CCOc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973215 UBLFDGVOLOAGOI-IYBDPMFKSA-N 488.610 3.282 0 40 JGAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 10060468 QYQROBSBQGNMNS-UHFFFAOYSA-N 479.558 3.236 0 40 JGAB Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCO[C@H](COc4ccccc4)C3)cc2)n1C 12372068 RMOSGZQRFMQMFR-QFIPXVFZSA-N 485.606 3.076 0 40 JGAB COc1ccc(OC[C@@H](O)CN(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 12406558 PSEZWWPMVSTKRE-YADHBBJMSA-N 455.576 3.277 0 40 JGAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(N3CCCC3=O)cc2)C1=S 12411890 OUQNLNSMHAQYQY-OAQYLSRUSA-N 480.590 3.168 0 40 JGAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(OC)c2)C1=O 12627520 NBCUYAJYVNWSFE-DEOSSOPVSA-N 479.562 3.392 0 40 JGAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C)C(=O)NC2CCCC2)c(OC)c1 12701684 MKQHYRWGALXNKR-GOSISDBHSA-N 492.580 3.146 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(Cl)cc3)CC2)cc1 12746573 AHOLHDUCAISVRS-UHFFFAOYSA-N 455.001 3.364 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nc4ccccc4nc3C)CC2)cc1 12769478 PLLAGFQSMVCZCP-UHFFFAOYSA-N 467.547 3.285 0 40 JGAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c(F)c1 12769941 PVZRIBMZYSFQMB-HXUWFJFHSA-N 462.275 3.197 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1nc2ccccc2s1 12772245 CRXRUVOKPMCNQF-SFHVURJKSA-N 487.603 3.490 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(Cl)cc1F 12857614 IMQWPUCDLCCAAA-UHFFFAOYSA-N 467.906 3.200 0 40 JGAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12903073 RVEFGCWXIZMXLX-CQSZACIVSA-N 466.485 3.009 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)cc1 12982362 JVSKGOUMZDRGBJ-DEOSSOPVSA-N 489.638 3.106 0 40 JGAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1 13009372 CESWVPLEWGVMLO-UHFFFAOYSA-N 484.626 3.277 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccnc4)oc3=S)CC2)cc1 13071810 ILAPWTAAHOBXDI-UHFFFAOYSA-N 459.597 3.184 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2cccc(C(F)(F)F)c2)cc1 13674264 IOFUHKPBSIAUGF-UHFFFAOYSA-N 457.518 3.277 0 40 JGAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 13678689 KWZWJONZPJHTFK-MRXNPFEDSA-N 453.967 3.291 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 15622895 IYZVRIXEOSMBEN-UHFFFAOYSA-N 479.967 3.301 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c1 15912290 ZNXLYAKOMRUKLT-BJMVGYQFSA-N 488.896 3.387 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCCC2)cc1 16044481 AYANERUQQGTWML-DEOSSOPVSA-N 483.590 3.334 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 16682438 QJAUMNBTIWTKAH-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19220877 HCQQZEQULYWCSL-XUZZJYLKSA-N 456.550 3.150 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1 19519931 CLTDAMZPDLSBJV-UHFFFAOYSA-N 468.529 3.432 0 40 JGAB CCOC(=O)C1CCN(C(=O)COc2ccc(N(CC)S(=O)(=O)c3ccc(C)cc3)cc2)CC1 19938042 LEPCQOPHXRGLBD-UHFFFAOYSA-N 488.606 3.391 0 40 JGAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(c3ccccc3OC)CC1)C2=O 21002180 VLUKEULBVMDOBT-UHFFFAOYSA-N 470.614 3.261 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 21884503 RRZXKAYEQNGNRK-UHFFFAOYSA-N 475.574 3.488 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1C 22247269 RNPDUSJJKLSDHS-XMMPIXPASA-N 464.587 3.478 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 23865964 KQCNFBVZCGLLFU-UHFFFAOYSA-N 498.070 3.349 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)c2cc1C 32946865 RBYFCWLIPDRJLA-LJQANCHMSA-N 471.531 3.224 0 40 JGAB O=c1c2nnn(Cc3ccc(F)cc3)c2ncn1Cc1nc(-c2cccc(Br)c2)no1 38486761 QSEMHUSFLUMPHS-UHFFFAOYSA-N 482.273 3.036 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 40161072 JVOIRKOPRLOMEN-UHFFFAOYSA-N 451.504 3.119 0 40 JGAB CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1cc(OC)c(OC)c(OC)c1 40312569 PLUKWBZLMPZFFN-XMMPIXPASA-N 453.495 3.040 0 40 JGAB biogenic COc1cccc(O[C@H]2C(=O)N(CC(C)(C)N3CCOCC3)[C@@H]2c2cc(OC)cc(OC)c2)c1 48235846 DILCZNGUEDBUDG-DNQXCXABSA-N 470.566 3.154 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NCc1ccc(F)cc1 67219417 KVJLTSCYZQQHEY-UHFFFAOYSA-N 478.871 3.322 0 40 JGAB C[C@]1(c2ccc(Br)cc2)CC(=O)N(CC(=O)N2CCC(c3ccccc3)=N2)C1=O 72313422 LCWGKXFLLXCSML-JOCHJYFZSA-N 454.324 3.102 0 40 JGAB Cc1ccn2c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c(C)nc2c1 95538033 WPJZTPBDMKWHDH-UHFFFAOYSA-N 452.502 3.476 0 40 JGAB COc1cn(CC(=O)Nc2ccc(F)c(F)c2F)c(CN2CCc3ccccc3C2)cc1=O 95540834 HXMOJBPAXZALNU-UHFFFAOYSA-N 457.452 3.471 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(F)cc1 107909062 YVLHMGIYZJPAON-UHFFFAOYSA-N 471.510 3.076 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223584325 AMUNUKHKEUWIQJ-HXUWFJFHSA-N 473.639 3.438 0 40 JGAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)O)c1 223733197 OIPWPBTYBOTVSH-FGZHOGPDSA-N 464.547 3.496 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1ccccc1 223733591 OMKGTSGVSMGVSE-UHFFFAOYSA-N 451.548 3.017 0 40 JGAB CC(C)(C)c1ccc(-c2noc(CNC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)n2)cc1 224957946 XOFTZZRCUFKCAK-UHFFFAOYSA-N 474.558 3.251 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(N2CCCCC2)cc1 224970729 PQXVHLMTIJENLC-UHFFFAOYSA-N 456.612 3.174 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225081468 BIBBARSQQNYLBT-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225105950 PEXCMEUPWWQZIH-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)CC1 225255884 MQVBNLAUBYMPEY-MRXNPFEDSA-N 464.971 3.330 0 40 JGAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225542029 KSXWOQGYXLHIRB-GVAUOCQISA-N 487.600 3.022 0 40 JGAB Cc1n[nH]c(SCCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)n1 225843770 QETWRLURKGUDAH-UHFFFAOYSA-N 477.999 3.040 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 226405926 SPVBERMWADVLIE-JWJNRCNHSA-N 456.498 3.265 0 40 JGAB CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 257206617 BEFDZIUSZQBQME-RDPSFJRHSA-N 468.598 3.185 0 40 JGAB O=C(c1ccccc1Cn1ccnc1)N1CCOC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257279543 OHCZMWVDIWPERC-XMMPIXPASA-N 466.925 3.453 0 40 JGAB Cn1c(COCC(=O)N2CCCC[C@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)nc2ccccc21 257290325 QCKUDUKLEDFOEX-QFIPXVFZSA-N 464.570 3.239 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1ccnc1 257297842 RIZBQPAKLUTWSO-AREMUKBSSA-N 485.556 3.142 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260727344 JAQNWSWQCDRAEU-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1 260895167 ITNWBRDYVLYESW-QGZVFWFLSA-N 463.581 3.182 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260934432 MIBJUKMJSHEPLY-LJQANCHMSA-N 477.602 3.090 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408661425 VURZZVMZNSNZON-CQSZACIVSA-N 494.331 3.067 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408662190 NHBJYDAAYXLYJH-AIOUOIRPSA-N 474.557 3.428 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1ccc(Cl)cc1 408667175 RUOGDARZUMQCKT-FJAKRLOMSA-N 450.878 3.447 0 40 JGAB CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)c2cnc[nH]2)CC1 643566712 IKHACQXFPFMDOP-UHFFFAOYSA-N 464.545 3.347 0 40 JGAB O=C(c1cccc(Cl)c1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1 2055725636 PKDPSFKHCFZREE-CYFREDJKSA-N 453.974 3.015 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 879392 GHMKPWFELKFPII-UHFFFAOYSA-N 494.661 3.178 0 40 JGAB COc1cc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895485 WUDSPFDTXALIAC-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1Cl 1365528 GFIBKCDGROZOQX-OAHLLOKOSA-N 450.944 3.459 0 40 JGAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 1795200 JSVHWXVUMIPLGM-UHFFFAOYSA-N 454.346 3.489 0 40 JGAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)CO[C@@H](C(C)C)C4)c1 1829734 XIWCIQZLUJNFSG-OAHLLOKOSA-N 469.592 3.078 0 40 JGAB Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1 2131651 MMKYMEZOBIWZRU-QRWLVFNGSA-N 478.501 3.485 0 40 JGAB biogenic COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c1 2951615 GQFUVOBPXDHCPV-UHFFFAOYSA-N 460.236 3.381 0 40 JGAB COc1cc(OC)cc(-n2c(=O)c3ccccc3n(CC(=O)NCCC3=CCCCC3)c2=O)c1 2952572 UGUZJNJFFNBEBH-UHFFFAOYSA-N 463.534 3.176 0 40 JGAB COc1cc(-c2nnc3s/c(=C\c4ccccc4Br)c(=O)n23)cc(OC)c1OC 3648082 FEXNDJIRMKSRCO-YBEGLDIGSA-N 474.336 3.154 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](C)n3nc(C)c(Br)c3C)CC2)cc1 8397197 RBWUWTSMVUIEFU-OAHLLOKOSA-N 483.432 3.055 0 40 JGAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 8715418 PCRZPLCLZGYMKL-UHFFFAOYSA-N 456.524 3.101 0 40 JGAB COc1ccccc1-n1c(SCC(=O)NC(=O)c2cccn2C)nnc1-c1cccs1 9056141 HQXCFZWWDKLNTB-UHFFFAOYSA-N 453.549 3.392 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2 9128652 WBEMRTSRIDWTHA-SOFGYWHQSA-N 498.532 3.244 0 40 JGAB Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c(C)n1C[C@@H]1CCCO1 9144726 RZFDZGRHGJIQAA-SFHVURJKSA-N 452.507 3.086 0 40 JGAB O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9173744 YICHNOHGCACGOG-UHFFFAOYSA-N 479.773 3.017 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 9317165 XIYJUYALADDJCB-UHFFFAOYSA-N 499.589 3.090 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)ccc1C 9491933 UQSAYGGDXTXPOJ-UHFFFAOYSA-N 488.639 3.430 0 40 JGAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 9492388 GBRKDLPVTNGLOQ-ZDUSSCGKSA-N 476.580 3.332 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1 9507166 XFQZGTKBWBXDOR-UHFFFAOYSA-N 459.597 3.285 0 40 JGAB Cc1nc2ccccc2c(=O)n1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 9562776 CVUGOYHGYHLEAF-INIZCTEOSA-N 474.542 3.229 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 9609295 GQUUNZGVHOZMBH-UHFFFAOYSA-N 481.574 3.337 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc3n2N=C(c2ccc(C)cc2)[C@@H](CC(=O)O)S3)c1 9644680 FRQQOHIUAHORNX-LJQANCHMSA-N 499.618 3.485 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(F)c2)c1 9749202 JMLRZLWEXXBSIY-FQEVSTJZSA-N 461.559 3.131 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9782337 IGEBNMPHSURQEL-NRFANRHFSA-N 474.554 3.361 0 40 JGAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 10215059 JXQDFYZXDHZXSR-XMMPIXPASA-N 479.562 3.320 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccc(F)cc1F 10272761 SCNHHXVMKSXNMI-UHFFFAOYSA-N 471.894 3.265 0 40 JGAB Cc1c(Cl)cccc1N(CC(=O)NCCCN1CCCC1)S(=O)(=O)c1ccccc1 10450041 GXLINBCAQSZGTC-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB Cc1cc(C)cc(N(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]2C=CS(=O)(=O)C2)c1 11758421 UJXPYPBETLRMPG-OAQYLSRUSA-N 488.631 3.436 0 40 JGAB COc1ccc(OC[C@H](O)CN(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 12406560 PSEZWWPMVSTKRE-FGZHOGPDSA-N 455.576 3.277 0 40 JGAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1 12480967 JQQQPEQCHBSWHQ-QFQXNSOFSA-N 487.560 3.398 0 40 JGAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12522739 DENWGYYIAALHIJ-GOSISDBHSA-N 491.585 3.243 0 40 JGAB COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2nccn2C)c1 12535353 JHMUSSJJXZMWCC-HSZRJFAPSA-N 482.606 3.044 0 40 JGAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12551491 TXOGVWVSSGSDHT-UHFFFAOYSA-N 493.611 3.046 0 40 JGAB C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 12687727 QUASTRHRUYHRLW-GOSISDBHSA-N 462.516 3.309 0 40 JGAB O=C(CN1CCN(C(=O)CCNC(=O)c2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 12734061 RURARYGGAOYYAD-UHFFFAOYSA-N 496.917 3.262 0 40 JGAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12740207 ULJMFFBGBODKBC-UHFFFAOYSA-N 461.550 3.098 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(CC)cc2)sc(C(=O)N(C)C)c1CN1CCOCC1 12771576 DOLVSXBDGKYNFS-UHFFFAOYSA-N 473.595 3.274 0 40 JGAB CC(C)(C)C(=O)CNC(=O)c1ccccc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1 12943733 GNASXDQNNZUFMN-UHFFFAOYSA-N 462.593 3.166 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1 13163662 QREZSRUZLANGRD-FQEVSTJZSA-N 453.520 3.096 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508696 FJAVVZWLYICRJX-DEOSSOPVSA-N 461.497 3.108 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 13683314 HYLQBSVOKKYUEQ-UHFFFAOYSA-N 459.549 3.177 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1 14790031 IPARYOJAXCSABN-UHFFFAOYSA-N 456.486 3.431 0 40 JGAB CCCCN(C(=O)CSc1nc2ccccc2c(=O)n1CCCC)[C@@H]1CCS(=O)(=O)C1 15225876 KELNJDDWHBSKGX-QGZVFWFLSA-N 465.641 3.105 0 40 JGAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)cc1Cl 16194771 YZFRKCUNRNUBHQ-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB CCc1ccccc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C)cc1 20235285 ZZUFGHLVMUVCJM-UHFFFAOYSA-N 451.548 3.490 0 40 JGAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 23012449 YFQATQNAFIAINI-UHFFFAOYSA-N 491.514 3.226 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2cccs2)CC1 23735956 ZISCLFURTMNOAO-UHFFFAOYSA-N 454.017 3.144 0 40 JGAB Cc1ccc(C(=O)NCCCc2cc(N)n(-c3ccccc3)n2)cc1S(=O)(=O)N1CCCCC1 24797217 ZQDCACWZBKQMDO-UHFFFAOYSA-N 481.622 3.300 0 40 JGAB C[C@H]1CCc2c(sc3nc(CN4CCN(S(=O)(=O)/C=C/c5ccccc5)CC4)[nH]c(=O)c23)C1 25765715 GCIFWSXAWCSOAF-ZGUWOUCSSA-N 484.647 3.228 0 40 JGAB CN(CCOc1ccccc1F)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 29707666 NKOMVMUEXRQWRX-UHFFFAOYSA-N 466.439 3.036 0 40 JGAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 32716613 URNHRYIHPHTTMM-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)Cc3cccc(F)c3)C2=O)cc(OC)c1OC 33477444 YSHGVIQSNRWYJU-XDHOZWIPSA-N 474.510 3.247 0 40 JGAB COc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)s1 40010030 BNEXPEOXBSZIIU-UHFFFAOYSA-N 459.509 3.459 0 40 JGAB COCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)s1 40287145 QIBXOQLWBDCICL-PMACEKPBSA-N 468.535 3.251 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641072 JKNGLKVIEGAITL-HSZRJFAPSA-N 480.544 3.462 0 40 JGAB COc1ccc(N(C(=O)CCc2nc(-c3ccc(F)cc3)no2)[C@H]2CCS(=O)(=O)C2)cc1 58244288 BKNXJWQURROEQA-SFHVURJKSA-N 459.499 3.037 0 40 JGAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(F)c4)c(=O)n32)cc1 59306381 ANJAKKYHQPYYCY-WLJFKGHSSA-N 466.534 3.335 0 40 JGAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)N1CCN(c2ccccc2F)CC1 67208583 YETZOGBXCSJOOC-UHFFFAOYSA-N 482.519 3.199 0 40 JGAB COC(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 89453680 JWTABTJMTPUHBZ-UHFFFAOYSA-N 454.504 3.213 0 40 JGAB Cc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Br)c1 89669529 XNPJTVXNNGNGDO-UHFFFAOYSA-N 454.342 3.135 0 40 JGAB Cc1nc(CN2[C@]3(CCN(S(=O)(=O)c4cccc(F)c4)C3)c3ccccc3S2(=O)=O)cs1 96143224 GJKGXAPHEVLIIH-NRFANRHFSA-N 493.607 3.085 0 40 JGAB O=C(NC1CCCCC1)[C@H]1N(Cc2ccccc2)C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]21O3 100430826 TWXHXVRWGCMGNB-HMQOUSPZSA-N 491.632 3.235 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 103460721 PUMDALWCAGVJMJ-UTCUMILBSA-N 477.948 3.343 0 40 JGAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222746054 PIEQBKPULHTQHK-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222865441 ZAFJBTNMCUCHMF-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222926001 QRUXUIDDTRZJBF-GOSISDBHSA-N 480.030 3.440 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224103012 LTWXKJFBJFOGBS-OAQYLSRUSA-N 473.639 3.422 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccccc1F 224236134 OFNQYWGYOWMPHA-UHFFFAOYSA-N 469.951 3.249 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224239263 YNWHUVVTVZTBCT-HSZRJFAPSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224823250 YQEPGCPYAUBBOR-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 224952525 NYIAKHLUTSDUAW-UHFFFAOYSA-N 458.458 3.297 0 40 JGAB CSc1nnc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)s1 224956115 JBKYXMVJXAXYNR-UHFFFAOYSA-N 489.648 3.019 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225050686 PGVUJMURGISLJD-SFHVURJKSA-N 480.030 3.092 0 40 JGAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225274686 BEXGXAKGJNDLQO-GXTWGEPZSA-N 459.351 3.104 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225520221 TVXHBQURFNLVBC-DENIHFKCSA-N 499.633 3.252 0 40 JGAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1OC(C)C 225537270 FLWOXDNONPTCIA-SFHVURJKSA-N 464.559 3.339 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1 226794965 BMKXWXJYKDIGBO-UHFFFAOYSA-N 450.582 3.064 0 40 JGAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CCSC)NC(C)=O)CC[C@@H]3O[C@H]21 257279279 OFWNOWSIJXOCFV-WCJMXFJFSA-N 476.639 3.419 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1 408548735 UFTFHCAFGPYMQQ-UHFFFAOYSA-N 459.568 3.327 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)c(C)c1 408617552 DCFWKYJZXYGLDQ-UHFFFAOYSA-N 488.347 3.305 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CCC3)S(C)(=O)=O)cc1 408624782 ULTYVJBGFBXOOE-CYBMUJFWSA-N 466.581 3.215 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408662933 NAGYPWICRIPJDF-RFVJQGCGSA-N 474.513 3.355 0 40 JGAB COc1ccc([C@@H]2C(C(=O)NCc3ccccc3)=C(C)N=C3N=CNN32)cc1Br 408702308 BAGUBSRTTGEVNG-LJQANCHMSA-N 454.328 3.307 0 40 JGAB O=S(=O)(NC[C@@H]1CCC2(CCN(c3ncc4ccccc4n3)CC2)CO1)c1ccccc1 585101143 ITHVTSGOUWAWIA-FQEVSTJZSA-N 452.580 3.374 0 40 JGAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2ncnc(O)c2c1 604404113 COMNSFOJVRMZTJ-HSZRJFAPSA-N 451.442 3.089 0 40 JGAB biogenic COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3OC)cc2c1 880034 WKJYNEBYUAETLY-UHFFFAOYSA-N 496.633 3.467 0 40 JGAB O=C(c1cccc(Cl)c1)N1CCC(c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)CC1 1324814 OSJGEIMDNUNXHN-UHFFFAOYSA-N 466.904 3.375 0 40 JGAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1cccc(Cl)c1 2650987 ZIOFFJKOHIGRJZ-CYBMUJFWSA-N 456.973 3.373 0 40 JGAB COc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c(OC)c1OC 3219500 MNPFZXCCENTDST-UHFFFAOYSA-N 471.247 3.113 0 40 JGAB CC(C)CN(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)[C@@H]1CCS(=O)(=O)C1 3410763 MHTORVLDFGQKOG-GFCCVEGCSA-N 484.953 3.165 0 40 JGAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 4411261 UIWHSHAEOPHGNO-NVQXNPDNSA-N 487.560 3.398 0 40 JGAB C[C@H](NC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O 5706704 ASEMZEQMZGVCPX-RXVVDRJESA-N 485.537 3.049 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)n2)cc1 9206135 GMJDUZPXYZUXID-UHFFFAOYSA-N 456.524 3.461 0 40 JGAB CCn1nnnc1SCc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1 9500777 NQKPUQNRDVBQFF-UHFFFAOYSA-N 455.569 3.461 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ccccn2)CC1 9534743 DLDMNOAQDFLWFK-FQEVSTJZSA-N 482.585 3.099 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1cccs1 9544638 QUCUGBYNNNHWIV-FMIVXFBMSA-N 462.593 3.186 0 40 JGAB CC1CCN(Cc2csc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)CC1 9783141 NAWZHSULSZCHSR-HDICACEKSA-N 492.667 3.425 0 40 JGAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 10109551 IIEMOSQJXAGGQI-NRFANRHFSA-N 461.584 3.455 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)n2nnnc2N1 10231944 CXFKTZUDZQNQJI-MRXNPFEDSA-N 474.702 3.414 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 10282967 KHYLPFGSYRYSSI-LJQANCHMSA-N 476.599 3.479 0 40 JGAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2nccn2C)c1 10748376 HQDQGMXUUTZYRO-SFHVURJKSA-N 471.457 3.404 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(c2cccc(Cl)c2)CC1 12517530 NLWADEAFVLKRMI-UHFFFAOYSA-N 479.806 3.322 0 40 JGAB C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C12CC3CC(CC(C3)C1)C2 12520445 HSJGKZHRCLZLLI-DUXBZUBYSA-N 472.655 3.477 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc2c1 12591455 DSZWWYQDCUCBMR-GASCZTMLSA-N 491.591 3.365 0 40 JGAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12599390 OJQRLILNLSVOJV-LJQANCHMSA-N 490.582 3.064 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccco4)CC3)cc2)cc1 12604802 YHQPOIDTLWCINP-UHFFFAOYSA-N 469.563 3.437 0 40 JGAB O=C(Cn1nc(-c2ccncc2)nc1SCC(=O)NC1CCCC1)Nc1cccc(F)c1 12641482 FRFIBOKBMMZIBD-UHFFFAOYSA-N 454.531 3.269 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)cc12 12821228 IERHDJFDFBJVRQ-UHFFFAOYSA-N 482.578 3.487 0 40 JGAB Cc1ccccc1OCCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 13138267 XRZUJTMVMYBEAT-UHFFFAOYSA-N 488.606 3.242 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686634 UNIOYFJPOTXFRK-QFIPXVFZSA-N 475.611 3.253 0 40 JGAB CC[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715914 YJKWPVHVDGTAKE-KXOMFBTKSA-N 459.587 3.228 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(Cc4ccco4)c3C)CC2)cc1 14019630 ICDRODIPKHPKCW-UHFFFAOYSA-N 483.590 3.138 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2 14120354 PRSDTGXUTUGXKH-SWLSCSKDSA-N 457.618 3.446 0 40 JGAB COc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 14263518 OUQCFSXTIREWHD-INIZCTEOSA-N 467.385 3.175 0 40 JGAB COc1ccc(OCC(=O)Nc2nc(-c3ccc(I)o3)ns2)cc1 15859960 MENQJKLEYUWKPU-UHFFFAOYSA-N 457.249 3.429 0 40 JGAB O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1C1CCCCC1 16012650 PJKGWQUYMQCAHO-KCWPFWIISA-N 458.562 3.335 0 40 JGAB O=C(Nc1nc(CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cs1)c1ccco1 16506424 SHCKQUWVBLDCLB-UHFFFAOYSA-N 482.518 3.137 0 40 JGAB COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 18076270 GLUHPPSPIZNRJS-UHFFFAOYSA-N 479.602 3.478 0 40 JGAB COc1ccc(-c2nnc(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)o2)cc1 18261422 UEBWZFZSKPEMFO-UHFFFAOYSA-N 459.414 3.491 0 40 JGAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccc(Cl)s1 21579309 QORMOYVTWHLKIV-UHFFFAOYSA-N 462.424 3.020 0 40 JGAB Cc1ccc(-c2nc(CC(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cs2)cc1 23865364 JKSZKASRKKXGGC-UHFFFAOYSA-N 465.604 3.075 0 40 JGAB O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1CCN1CCOCC1 24192974 PHCILIRBPCVNIY-IBGZPJMESA-N 497.400 3.452 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC(C)C)CC1 24611607 VPJPFMFGYJNMSI-UHFFFAOYSA-N 457.596 3.314 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C1=O)OCO2 25051732 LFWCZZVEPKKUFU-UHFFFAOYSA-N 499.523 3.332 0 40 JGAB Cc1nc(-c2cccs2)ccc1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 26059055 YGGDEOOSWSWBJB-UHFFFAOYSA-N 457.577 3.069 0 40 JGAB CC(C)[C@H](CNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)N(C)C 26305066 AASMRHXBMNJWFB-SFHVURJKSA-N 477.959 3.211 0 40 JGAB C[C@H](SCc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1 28084524 RMWHOALJMYTYIT-PXNSSMCTSA-N 455.605 3.464 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCOCC2)cc1 28289994 VPQVFBDOPAKJDA-LJQANCHMSA-N 487.350 3.367 0 40 JGAB COc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1NS(=O)(=O)c1ccc(F)cc1 29796693 MYKIMBODBQGCNQ-UHFFFAOYSA-N 496.520 3.374 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)CC1 30847452 JHQKNYGAIZYQRZ-UHFFFAOYSA-N 465.959 3.364 0 40 JGAB CCOc1ccc(CN(C[C@@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 32593447 HUUOIGQFSQXBIP-WOJBJXKFSA-N 453.988 3.168 0 40 JGAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616413 FEADCTDBIMYRCO-IBGZPJMESA-N 461.547 3.091 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(-n4cnc5ccccc54)nc3)cc2C1=O 32796661 IXJHPGBIAHBDOR-UHFFFAOYSA-N 455.474 3.305 0 40 JGAB Cc1nonc1CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1 36353814 AURFAJSYINRHCE-XMMPIXPASA-N 489.532 3.023 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Nc3ccccc3)nc2)cc1 58135575 DUSMFGGTIMYDKE-UHFFFAOYSA-N 453.524 3.043 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccs3)C2)o1 58159130 JKKRYXVLWUETSL-KXBFYZLASA-N 472.592 3.325 0 40 JGAB COc1cc(Cl)c(C)cc1NCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 68835109 FCXRVMPYLOTJBL-UHFFFAOYSA-N 499.999 3.239 0 40 JGAB CC(C)C[C@@H](C(=O)NCc1ccc(-n2cnc3ccccc32)nc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 89802284 IPHIOXOBRIRQIG-MZKRTTBSSA-N 471.561 3.403 0 40 JGAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccco3)cc1)n2C 101105368 ZBKKIRQUACEPLS-GHVJWSGMSA-N 471.560 3.403 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc4ccccc34)c2)CC1 222881265 CBKZWRZJQQMWAN-UHFFFAOYSA-N 457.983 3.359 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224042973 AQBAOKVIICXYHX-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OCC 224184919 HOZUVFCTIKXJLI-UHFFFAOYSA-N 476.580 3.375 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224585072 SZANZNWKVVEEQT-QFIPXVFZSA-N 465.550 3.015 0 40 JGAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 224669335 PGTOMNFKNBOMBN-UHFFFAOYSA-N 492.041 3.277 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 224774087 QFRHEESNXPZBLI-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccccc2SC)S(C)(=O)=O)c1 224879862 KGGJZTQTWGFZHG-UHFFFAOYSA-N 452.598 3.159 0 40 JGAB Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c(I)c1 225024089 NTNQAZMNOOCUHT-UHFFFAOYSA-N 470.332 3.053 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 225144551 UHZXPOKXTONFLU-ZWKOTPCHSA-N 480.030 3.438 0 40 JGAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)ccc21 225714184 RUWLHKNDBJIYJE-HNNXBMFYSA-N 475.592 3.354 0 40 JGAB O=C(NC1CCCCC1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245230518 TWXHXVRWGCMGNB-VYTDYDGLSA-N 491.632 3.235 0 40 JGAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)c3ccnnc3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257270668 MVESIDJSJHVQBA-LUKWVAJMSA-N 456.562 3.053 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1 260902060 OHDKWJBWSCBTGP-LJQANCHMSA-N 494.057 3.458 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 260936310 YIDCXOJFGFTCQU-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3C2=O)no1 408655942 DOQDKUIUBDCZER-UHFFFAOYSA-N 484.262 3.342 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc(Cl)cc(Cl)c1 408920464 IPIHWGHARALFBT-UHFFFAOYSA-N 460.358 3.247 0 40 JGAB CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC 409014213 WLNYAERNFJWVMU-CXUHLZMHSA-N 475.295 3.497 0 40 JGAB CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O 409143872 NYVKUCVWCCMABB-PXNMLYILSA-N 466.357 3.223 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)cc1 409169904 RFNHAZOFGYZKSU-PXNSSMCTSA-N 473.643 3.421 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(N)=O 409202204 QAECXXXJWMZIBF-JAIQZWGSSA-N 483.546 3.241 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCCC3)c(OCC)c2)C1=O 409340773 AXLUZHIMKFDLFW-ZHZULCJRSA-N 490.578 3.466 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1C 585273628 SRUWAPCUGONVCV-MHZLTWQESA-N 481.593 3.230 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@H]4CCN(c5ccc(F)c(F)c5)C4=O)CC3)cc2NC1=O 589506174 YCRPJUGYYYXENE-KBXCAEBGSA-N 497.498 3.159 0 40 JGAB O=C(Nc1cccc(Cn2cncn2)c1)[C@@H]1CCC[C@@H](C(=O)Nc2cccc(Cn3cncn3)c2)C1 620696108 VUHGRVWODVXHQW-FGZHOGPDSA-N 484.564 3.350 0 40 JGAB CSCC[C@H](N)C(=O)N1CCC2(CCCCCc3ccccc3OCCN(C)C2=O)CC1 643560718 DHXQGLVMWDOKOH-NRFANRHFSA-N 461.672 3.330 0 40 JGAB CN1CCN(C(=O)c2cnc(C3CC3)nc2)CCOc2ccccc2Oc2ncccc2C1=O 643566369 CWLBFZLREHPGST-UHFFFAOYSA-N 459.506 3.148 0 40 JGAB COc1ccccc1-c1nc(NC(=O)c2cc3n(n2)C[C@H](C)N(C(=O)OC(C)(C)C)C3)n[nH]1 1654203630 QANURHXQUJUGJG-ZDUSSCGKSA-N 453.503 3.068 0 40 JGAB CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1N=c1cc[nH]cc1C(=O)NC(CO)CO 1857524112 IPBLCOKXDQHSQW-UHFFFAOYSA-N 458.921 3.308 0 40 JGAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cn2cncn2)Cc2ccccc21 2037912818 NWHKQZKGDIGWAS-UHFFFAOYSA-N 454.619 3.048 0 40 JGAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 879997 WTKAZMCIEQXCDM-UHFFFAOYSA-N 482.606 3.077 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/C=C/c4ccccc4OC)sc3nc2=O)cc1 2242509 WZGWNPGWEBQQEG-YIXGHJPVSA-N 461.543 3.112 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc1 2723508 SMDPYMMQRVEVLH-UHFFFAOYSA-N 474.539 3.427 0 40 JGAB O=C(NCc1ccccn1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 4057996 SHRPNTGONKJPEG-UHFFFAOYSA-N 470.982 3.176 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1 8677604 KEESIIRMLIIADF-OAQYLSRUSA-N 494.577 3.385 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccn1)CC2 8792576 QTQUGNODCGUHHI-QHCPKHFHSA-N 474.561 3.094 0 40 JGAB biogenic O=S(=O)(c1ccc(SCc2cc(Cl)c3c(c2)OCCCO3)nc1)N1CCOCC1 9468369 IIZGIDPOUSYHPT-UHFFFAOYSA-N 456.973 3.210 0 40 JGAB O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9492464 SOYZESUJNIIQMM-ZNWBTVJYSA-N 456.539 3.196 0 40 JGAB Cc1cc(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1cccs1 9633180 ZHVJVDBACPASMO-HNNXBMFYSA-N 485.587 3.068 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccccn3)cs2)c1 9672442 YDULDVBZJFFKMV-UHFFFAOYSA-N 457.581 3.308 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC(=O)N3CCCC3)ccc2Cl)cc1 9715690 NYWWQOJCPLGEJB-UHFFFAOYSA-N 479.986 3.282 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 10260964 QJNAODPKSZCAAY-LJQANCHMSA-N 469.611 3.480 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(F)c(Cl)c3)=C2C(=O)OC)cc1 10273578 ZKVWFOPGPBBUKC-LJQANCHMSA-N 482.917 3.133 0 40 JGAB O=C(Nc1nncs1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 11055142 CXLXUIVZQHFAPA-UHFFFAOYSA-N 454.883 3.250 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3cc(C)n(C[C@@H]4CCCO4)c3C)cs2)CC1 11356292 PCTDDLGFTBHDPJ-SFHVURJKSA-N 480.656 3.408 0 40 JGAB COc1ccc(NC(=O)[C@H](C)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1Cl 11719977 VWBQFGHAWJBIKO-ZDUSSCGKSA-N 458.005 3.180 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12481029 WTTNREPYTJSQDI-INIZCTEOSA-N 468.508 3.094 0 40 JGAB Cc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 12558602 WUSVZIKRHOTXSN-QGZVFWFLSA-N 459.568 3.030 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1F 12559552 GKBFYBYUQXAJEJ-OAQYLSRUSA-N 474.533 3.005 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12631451 LRCLIAPNGHBFMA-UHFFFAOYSA-N 484.553 3.160 0 40 JGAB CC(=O)N[C@@H](C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)C(C)C 12735757 NQVJBSYJIYUQEE-MVMZHWFQSA-N 458.367 3.307 0 40 JGAB CN(CC(=O)Nc1cccc(I)c1)Cc1ccccc1N1CCOCC1 12767572 ISMAKCLFBJJHAB-UHFFFAOYSA-N 465.335 3.198 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 12999534 PSEIQZYVIKBAES-UHFFFAOYSA-N 471.604 3.005 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2sc(-c3ccccc3)cc12 13117521 PFDZZDCXLAUVMF-UHFFFAOYSA-N 484.578 3.297 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 13679414 KZKYUKMSCZIWMC-VWLOTQADSA-N 496.585 3.160 0 40 JGAB CC(C)OCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681425 FMZJIHFYKVOFFA-HXUWFJFHSA-N 452.960 3.228 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1 14153704 XIIPVHLNRJYMNJ-UHFFFAOYSA-N 465.959 3.364 0 40 JGAB C[C@@]1(Cc2ccccc2)OC(=O)N(CCN2C(=O)O[C@](C)(Cc3ccccc3)[C@@]2(C)O)[C@@]1(C)O 15321442 CEXVPGAEWLYXEM-POYMRFPPSA-N 468.550 3.311 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCn2cccc2[C@H]1C 15417387 NMNDOUITBWDPSI-LJQANCHMSA-N 474.627 3.465 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OC 15964188 HACMXEYSGNUUGL-UHFFFAOYSA-N 459.612 3.305 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 16830286 UBRATGABLIAXPH-NRFANRHFSA-N 471.604 3.352 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 20142098 QRHCFWRJIGSLNS-RUZDIDTESA-N 488.617 3.325 0 40 JGAB aggregator COc1ccc([C@H]2CCCN2C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(OC)c1 21129913 CMEDZLHPIRLXTK-OAQYLSRUSA-N 473.533 3.422 0 40 JGAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)Nc1ccccc1 21751438 VUVSNLPJMIGKDD-SFHVURJKSA-N 452.580 3.238 0 40 JGAB O=c1[nH]c(CN2CCN([C@@H](O)COCc3ccc(Cl)cc3)CC2)nc2sc3c(c12)CCCC3 22574576 KHRZCSKKTLHKHA-NRFANRHFSA-N 489.041 3.170 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccccc1F 22914152 SWEVSWVQNSNAHE-UHFFFAOYSA-N 486.897 3.370 0 40 JGAB Cc1cc(C)cc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 22914615 VAEMEVUJAKUWSL-HSZRJFAPSA-N 487.600 3.110 0 40 JGAB C[C@H](Oc1ccccc1)C(=O)N1CCN(c2nnc(SCC(=O)Nc3ccccc3)s2)CC1 23141661 WBVQUZRIAWCYRH-KRWDZBQOSA-N 483.619 3.385 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1CN1CCOCC1 23866669 HTEXNPZTRSMRBJ-UHFFFAOYSA-N 499.677 3.333 0 40 JGAB Cc1csc(SCc2c(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)oc3ccccc23)n1 23989972 LJCGIHBVOFLRAY-INIZCTEOSA-N 491.660 3.435 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608391 VUAUCWZISIXWPM-UHFFFAOYSA-N 450.988 3.249 0 40 JGAB biogenic COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)CC1 24610564 ZUFPXQKZMZEGRH-UHFFFAOYSA-N 492.041 3.239 0 40 JGAB CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 33601045 XQKCGZRINCOULD-UHFFFAOYSA-N 459.568 3.029 0 40 JGAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(Br)cc1F 35506013 MORLABKYPDUJRR-UHFFFAOYSA-N 485.269 3.432 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCc1cccc(NC(=O)Cn2cccn2)c1 40157596 RFFOMMQJFFVOAK-UHFFFAOYSA-N 460.513 3.322 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)c(OC)c1 57491000 LPEWVMMIQYPRLC-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 59418556 KCOQCNNBFLBVKM-VNSJDZJPSA-N 485.565 3.355 0 40 JGAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4OCC)CC3)=C2C(=O)OC)cc1 67689669 IFQVSNONQUSMPZ-VWLOTQADSA-N 494.592 3.087 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)N1CCCCC1 68734280 XJKRTNYWOMNVGY-HYBUGGRVSA-N 491.588 3.427 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 95471426 IPLAZJRLGLZROF-QFIPXVFZSA-N 498.432 3.166 0 40 JGAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN1Cc2ccccc2C[C@H]1C(N)=O 95628185 BIBDEWHRMUUINJ-NRFANRHFSA-N 494.617 3.242 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(Cl)cc6)=NO[C@H]45)[C@H]3C2=O)cc1 100204908 GYWCBKGWZDIYAC-RAZXTWSVSA-N 450.878 3.440 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)cc1 101344319 MFNGRFWOSXNVRR-KEZOAJOQSA-N 466.497 3.213 0 40 JGAB COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(OCCC(C)C)c(OC)c3)s2)cc1 102242732 PCWSJUOGPAEACG-YBOYZMIGSA-N 453.560 3.371 0 40 JGAB COCCCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)O)ccc2c1=O 105935917 STQCCTADFJHOTH-PASDCYSWSA-N 473.595 3.164 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222949640 GUGLTYHBROGMTI-JOCHJYFZSA-N 473.639 3.304 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2cccc(C)c2)no1 223393114 FVTSUAPHFUKPFI-UHFFFAOYSA-N 484.578 3.087 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224536332 GUAQDVQIYVZBPZ-OAQYLSRUSA-N 489.638 3.041 0 40 JGAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224775139 FGAMVYLZRHHBLS-KRWDZBQOSA-N 450.004 3.407 0 40 JGAB C[Si](C)(C)CCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2)c1=O 225751681 IYYYTURXXWKVJS-UHFFFAOYSA-N 461.660 3.160 0 40 JGAB CC(=O)N[C@@]12CN(C(=O)c3cccc(Oc4ncccn4)c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257270191 MTCQVPGCLQUUGZ-OASJLCFRSA-N 471.561 3.293 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 257295519 QYQHCKBXZBDYRY-ZEZDXWPOSA-N 498.627 3.301 0 40 JGAB COc1cccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257308184 TVSYDELSQDXFBH-SANMLTNESA-N 452.551 3.246 0 40 JGAB Cc1ccc(N2C(=O)[C@H](/C=C3/SC(=O)N(c4ccccc4)C3=O)C(=O)NC2=S)cc1C 408811606 ACXDMGDXINGTLG-PCJMVEANSA-N 451.529 3.451 0 40 JGAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C 409055716 AOGYEHWKDSKRLX-UHFFFAOYSA-N 483.594 3.175 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1 409160186 WFVAYHGPUJRCHL-UHFFFAOYSA-N 459.616 3.175 0 40 JGAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2C)c1 409347192 MSUUDFLUPQLBSL-UHFFFAOYSA-N 481.578 3.351 0 40 JGAB Cc1nc(CN2CC[C@@]3(CN(C(=O)C4(F)CCC4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106403 BGWQGKIUDLPNJD-GCJKJVERSA-N 459.591 3.466 0 40 JGAB COc1cc([C@@H](CC(=O)N[C@H](CCSC)c2nc(C)no2)c2oc(C)cc(=O)c2O)ccc1O 604404858 HGUPVDZJIRNAEV-HZPDHXFCSA-N 489.550 3.192 0 40 JGAB biogenic CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2C)cc1 650756 XSRCXSDNHRGYDW-UHFFFAOYSA-N 456.524 3.407 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 831286 IRRGJGCIACZZCV-AFHVAHMMSA-N 498.988 3.469 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC)cc1 1470247 MCZYSFGGMBLOLD-FQWPPLDYSA-N 478.570 3.206 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccccc1 2084119 PSTJWFAZDMQNIF-LVSKKATPSA-N 470.497 3.400 0 40 JGAB Cc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 2959383 MCAJTKUGKJQAHB-MOPGFXCFSA-N 464.012 3.301 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 3309111 NIKLRHZXIYDMHJ-UHFFFAOYSA-N 488.569 3.115 0 40 JGAB CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1 4400041 UXFNKQRFJARMAL-YTTGMZPUSA-N 481.977 3.114 0 40 JGAB Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2Cl)n(C)c1=O 8774926 YIHHPOFGPDTBQI-UHFFFAOYSA-N 462.941 3.271 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccco2)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1 9244871 MTRGEUNWDMJTGT-UHFFFAOYSA-N 490.603 3.142 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 9339726 ZNZFYKRJBRMXOO-SRKIZSPNSA-N 484.961 3.079 0 40 JGAB Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)c1C 9382076 AFCOENPNTOXPKX-UHFFFAOYSA-N 496.980 3.236 0 40 JGAB O=C(CSc1nnnn1Cc1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9416249 AXMGRTXEPBVOEU-UHFFFAOYSA-N 478.500 3.308 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 9585439 ZZMCZHIPHYFSKC-UHFFFAOYSA-N 475.655 3.424 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CC)c(=O)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 9743016 RNKFFSGNFGBGGD-NDEPHWFRSA-N 485.540 3.135 0 40 JGAB Cc1ccc(-c2nnc(CCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)o2)cc1 9782563 SDQRXIAWJKURNH-UHFFFAOYSA-N 494.617 3.390 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)sc2c1CCCC2 9850318 AGFAIDYLUNWORT-UHFFFAOYSA-N 450.582 3.435 0 40 JGAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC)c(Cl)c2)c1 9906186 BAUGJBGUEQHAQO-UHFFFAOYSA-N 459.930 3.446 0 40 JGAB O=C([C@H]1CN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)c2ccccc2O1)N1CCCCC1 9949365 DJEBNBDFELNEJC-OAQYLSRUSA-N 469.925 3.445 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@@H](c1ccc(F)cc1)c1cccs1 10223768 OSZJFMCGHBKQRU-YJYMSZOUSA-N 481.596 3.245 0 40 JGAB COc1ccc(CCNC(=O)CCNC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1OC 12296807 SPWDLJAQRIKJKC-UHFFFAOYSA-N 450.539 3.002 0 40 JGAB biogenic O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)OCc1cc(=O)n2ccsc2n1 12426072 LVQPDYCOUHTDFQ-CYBMUJFWSA-N 455.439 3.321 0 40 JGAB CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12474500 TYYFZVGOSCUQPB-UHFFFAOYSA-N 453.520 3.272 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1 12533152 RLVVDHAYDVOZNS-UHFFFAOYSA-N 473.595 3.366 0 40 JGAB O=C(c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)N1CCN(CCOc2ccccc2)CC1 12557721 UKBWVAKBKNIBHH-UHFFFAOYSA-N 482.606 3.005 0 40 JGAB COc1ccc(/C=C/C(=O)O[C@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)N1CCOCC1 12607941 ZEOFBJFSNOTIPO-HEAKDJBOSA-N 494.569 3.457 0 40 JGAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12608687 QDDBELFMPBETLN-MDWZMJQESA-N 471.526 3.337 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)CC1 12627506 PCKOMDVAWADIGR-LJQANCHMSA-N 459.572 3.082 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CC[C@H]4CCCC[C@H]4C3)CC2)c(C)c1 12678382 BYKZNCHPEJZLIE-PKTZIBPZSA-N 489.682 3.264 0 40 JGAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12746224 YBLWOWNNERBFAA-HXUWFJFHSA-N 485.503 3.171 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 12874679 FBZFBPKGIFSYST-AVRDEDQJSA-N 481.640 3.041 0 40 JGAB COc1cc(NC(=O)[C@@H](NC(=O)N2CCc3cc(OC)c(OC)cc3C2)C(C)C)cc(OC)c1 12896037 UYGFNGXPAPLIQT-QHCPKHFHSA-N 471.554 3.452 0 40 JGAB biogenic CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1C 12910091 LGRPGVXMWWURHB-GOSISDBHSA-N 468.506 3.245 0 40 JGAB CCOc1cc2c(cc1NC(=O)c1cc(S(N)(=O)=O)ccc1Br)O[C@H](C)C2 12987599 SSJKCOARHRQDCL-SNVBAGLBSA-N 455.330 3.071 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024583 ULXJDEPEWPLSCT-OFVILXPXSA-N 493.608 3.494 0 40 JGAB O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13112792 BYYJJZXDSPTZDL-UHFFFAOYSA-N 459.593 3.329 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 13118139 VUOICEBGYRJBNV-MHZLTWQESA-N 477.561 3.096 0 40 JGAB O=C(c1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 13150681 VDWFQACKLITVJG-CQSZACIVSA-N 454.943 3.298 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500372 NABSABCLVHHUFD-XMMPIXPASA-N 489.580 3.181 0 40 JGAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccco1 13506678 WYZDPBUZFBMBGP-QHCPKHFHSA-N 465.506 3.444 0 40 JGAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1 13507308 QBBYRNBFYKGHSQ-DEOSSOPVSA-N 476.533 3.246 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccco1 13839365 NWBCSWZYBNKOGO-RPWUZVMVSA-N 486.572 3.393 0 40 JGAB CCOc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccccc1 13847175 RMEIWRAOCBMMOK-UHFFFAOYSA-N 465.531 3.266 0 40 JGAB COc1cc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccccc2Br)cc(OC)c1 14135399 NIIUCDWYHJLAFC-CYBMUJFWSA-N 450.333 3.364 0 40 JGAB CCCCOC(=O)c1ccc(-n2c(-c3cccs3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 15107160 MXCSKMARZCZZSZ-UHFFFAOYSA-N 477.546 3.361 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 15206097 AWDRATDZQPNJFN-WYDNZKTCSA-N 499.714 3.397 0 40 JGAB in-vitro COc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1S(=O)(=O)N1CCOCC1 15430244 NLGWGTOSWRVBTI-UHFFFAOYSA-N 460.483 3.368 0 40 JGAB CCCc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2I)n1 15881339 LSVFJBAZXAFCES-UHFFFAOYSA-N 463.279 3.486 0 40 JGAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2CCCN21 15955093 NQLABAYKZOEHRK-UAKAABGRSA-N 480.362 3.497 0 40 JGAB biogenic COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(C)c3C)c2=O)cc1OC 17135666 UUWQDVCFFNBGBO-UHFFFAOYSA-N 488.544 3.074 0 40 JGAB COc1cc(CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OCc1ccccc1 18704212 MTQSVTOXDFXQRB-SFTDATJTSA-N 450.535 3.456 0 40 JGAB COc1ccc([C@H]2N=C3NCN(Cc4ccccn4)CN3c3nc4ccccc4n32)cc1OC 20101746 LBSIUBVGQHKSHL-QHCPKHFHSA-N 455.522 3.192 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21532930 DIKWPQXZZPSXNW-UHFFFAOYSA-N 484.544 3.483 0 40 JGAB O=C1OC(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=N/C1=C\c1ccccc1I 22022803 WJIZTABJNQUCPJ-AUWJEWJLSA-N 465.159 3.452 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1)N1CCCCC1 22697378 SKRVYOAGAMITPE-UHFFFAOYSA-N 479.238 3.043 0 40 JGAB O=C(CN1CCN(CC(=O)NC(c2ccccc2)c2ccccc2)CC1)Nc1cccc(F)c1 22921498 GVQJTWKMWGLICD-UHFFFAOYSA-N 460.553 3.288 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N(Cc1ccccc1F)C1CC1 23955276 OVWVOTHHRXUDNQ-UHFFFAOYSA-N 455.349 3.448 0 40 JGAB Cn1ncc2c1CCC[C@@H]2NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 24987541 ZRKAEGHQPKBAJJ-KRWDZBQOSA-N 470.517 3.033 0 40 JGAB O=C(NCCN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110800 ZZJVAMCCAMFCLK-MRXNPFEDSA-N 462.443 3.137 0 40 JGAB O=C(Nc1nonc1-c1ccc(Cl)cc1)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2 27985886 BHFVEBJOOGNJCC-CQSZACIVSA-N 461.931 3.077 0 40 JGAB CCn1c(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)nnc1N1CCOCC1 32745417 FWWTYGHWCMBJHM-INIZCTEOSA-N 472.640 3.243 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCC(C(=O)NCCc2ccccn2)CC1 32912020 LWFBVVUZFPYBFT-JOCHJYFZSA-N 471.001 3.087 0 40 JGAB Nc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1 35325796 MCSRTTBAYQNXHK-UHFFFAOYSA-N 453.520 3.334 0 40 JGAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1c(C)nn2CC 35374135 PLFVHFDTPOXRCQ-UHFFFAOYSA-N 463.513 3.077 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(OC)cc1 36369929 MAFOKVMBKLXXPT-JOCHJYFZSA-N 466.494 3.402 0 40 JGAB biogenic COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H](CCSC)N[C@]23C(=O)Nc2ccc(F)cc23)c1 36569267 YGRNLWVYLCUAOU-HBAYXTBCSA-N 459.543 3.360 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 38783604 FSHAHGPOSOTZTL-ZIAGYGMSSA-N 470.975 3.398 0 40 JGAB O=C(COc1cccc2ccccc12)Nn1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O 40388261 LAXNGTRSXILDCZ-UHFFFAOYSA-N 462.469 3.409 0 40 JGAB COc1cc(C)c(C)cc1S(=O)(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 42381736 VQWXDDBWKCFYRK-QGZVFWFLSA-N 472.654 3.285 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2 49030422 GREFYTWTMWNEJX-AWEZNQCLSA-N 450.538 3.113 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1 57327866 INSDOQKZBYXPAR-UHFFFAOYSA-N 457.552 3.224 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 57415515 PDNVMNVOCPKNCU-RUZDIDTESA-N 478.593 3.074 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415841 WNHZXNSAJBZGGJ-XMMPIXPASA-N 464.566 3.079 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2ccc(F)cc23)c1 59488007 YGRNLWVYLCUAOU-KNUWZQJKSA-N 459.543 3.360 0 40 JGAB biogenic O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCc1ccc(F)cc1Cl 67219198 COGMCRUDZVSBJR-UHFFFAOYSA-N 478.871 3.322 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@@H]2C(=O)N1c1ccc(F)cc1 102819942 GGPQCHVNGRHCAI-HOTGVXAUSA-N 471.246 3.132 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222496750 IRZUJXXKPNYVLY-JOCHJYFZSA-N 499.633 3.252 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2)no1 223921009 DERAGKWGQABCQC-UHFFFAOYSA-N 484.578 3.121 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260887905 CRTKMGAHYQFVSY-OALUTQOASA-N 477.602 3.232 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)Oc3ccccc32)cc1 260902568 SHMAGYNJIDXDFA-RUZDIDTESA-N 493.585 3.427 0 40 JGAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408650525 BFTKIYASIIAUHW-IBGZPJMESA-N 487.512 3.463 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408669507 WHLLSXIWJBYGJJ-INIZCTEOSA-N 458.898 3.442 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C(=O)N1CCOCC1 408693274 MFYGRSLLHAHJQL-UHFFFAOYSA-N 469.357 3.039 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCC(=O)O 409220810 GDJQKMRSLYSQGI-GIJQJNRQSA-N 474.466 3.363 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CC[C@]2(O)CCCC[C@H]2C1 524732074 WBTMUKWIQBTYJE-WCTKDPGZSA-N 459.546 3.345 0 40 JGAB biogenic CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)COCC(=O)O)CC2)C(=O)N1 643578890 ISXXJCTVBGVRCL-NRFANRHFSA-N 474.598 3.033 0 40 JGAB O=C1CC[C@@H](c2nc(CNS(=O)(=O)c3ccccc3)no2)N1Cc1ccc(OC(F)(F)F)cc1 1775964261 ZEXRNFNAJUZNEL-KRWDZBQOSA-N 496.467 3.310 0 40 JGAB biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 622885 IQPKRZZHVHQSJJ-JAORQVBISA-N 484.961 3.079 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1 3479508 KGLSZQFOMXANQC-UHFFFAOYSA-N 454.504 3.179 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCc1ccccc1 3620620 BOLOGTOMZBJKER-UHFFFAOYSA-N 464.971 3.030 0 40 JGAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1 8611965 BQRKTURWLVUUPM-UHFFFAOYSA-N 494.982 3.001 0 40 JGAB aggregator CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 8762321 UCQAWKBVOLUUHM-OWKNAWEFSA-N 453.576 3.464 0 40 JGAB biogenic COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)ccc1O 8774819 DDERMKMQVPGFCP-DHZHZOJOSA-N 488.562 3.079 0 40 JGAB O=C(C[C@@H]1SC(CC(=O)N2CCOCC2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1 9254180 OYDGBRNXDZHMPG-IBGZPJMESA-N 453.520 3.097 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C 9255064 PBPOCCDZABDRRO-ZDUSSCGKSA-N 485.562 3.342 0 40 JGAB CCOc1ccc(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)cc1 9410009 SOSCAYKNQWENTN-UHFFFAOYSA-N 496.520 3.040 0 40 JGAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(Br)c1 9467548 HEDCSVDYYLVLJA-UHFFFAOYSA-N 459.387 3.425 0 40 JGAB COc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc(F)cc4F)n3n2)cc1 9568981 HPMNBYIQKUGQRL-UHFFFAOYSA-N 457.462 3.042 0 40 JGAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 9587027 FOLQSFIFCPDYRE-QHCPKHFHSA-N 467.503 3.113 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9748961 KFYOARHSYRFHCC-OAQYLSRUSA-N 457.596 3.300 0 40 JGAB Cc1c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1C1CCCCC1 9829521 IRVKAZVBYOPYDB-UHFFFAOYSA-N 463.538 3.015 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)s1 10023852 ZQZPNTKUDUUGHP-LJQANCHMSA-N 491.635 3.106 0 40 JGAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1)S(C)(=O)=O 10034907 VRMOTZPLDWIOHA-UHFFFAOYSA-N 459.549 3.136 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc(Cl)ccc1-n1cncn1 10037386 FJYUKQFBXSTUDD-JOCHJYFZSA-N 480.956 3.139 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccncc2)cc1 12517429 RKFHNKBNGZEMDV-SFTDATJTSA-N 477.590 3.481 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1 12604607 AJDLUYROSTXMKP-UHFFFAOYSA-N 495.545 3.483 0 40 JGAB C[C@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)NC1CCCCC1 12642153 PCLFXUCTBIBBOH-BTKREZLGSA-N 492.620 3.025 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1C 12770883 WCDFPKBECNGRAZ-ZHACJKMWSA-N 469.607 3.444 0 40 JGAB O=C(OCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12824178 ZFOAPODMCDEDHA-UHFFFAOYSA-N 462.543 3.194 0 40 JGAB Cc1nn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 13037819 DJPYQOFYERUQSE-GASCZTMLSA-N 489.985 3.279 0 40 JGAB COc1ccc(CN(C)C(=O)CNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1OC 13101043 DKNHQKLNXOHEQT-UHFFFAOYSA-N 480.892 3.313 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(Cl)c(Cl)c2)no1 13505891 OIRXIWUBWUEXGP-OAHLLOKOSA-N 483.352 3.337 0 40 JGAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14084262 NZYPXHIKCFSVKF-MHWRWJLKSA-N 473.982 3.225 0 40 JGAB CCCCOc1ccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1 16715247 MKXDREVENAATGX-UHFFFAOYSA-N 464.526 3.158 0 40 JGAB CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nc2ccccc21 16774674 CALHCLODTLJENV-KRWDZBQOSA-N 476.533 3.046 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2cc(C)ccc2C)cc1 17041411 QFZPBJOGLQMHFE-UHFFFAOYSA-N 452.580 3.348 0 40 JGAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1 19353268 LIEUMWBFPJVMBV-UHFFFAOYSA-N 458.486 3.299 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935535 LPTXQOKRHGOBJY-HNNXBMFYSA-N 452.960 3.389 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccc(Br)cc1 20308435 QWNNTFLBMIHZDB-OAQYLSRUSA-N 499.361 3.442 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCCO3)cc1 22271601 VGPXUGOVDMXJRS-QFIPXVFZSA-N 482.558 3.385 0 40 JGAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2OC)N2CCN(c3ccccn3)CC2)c1=O 22697376 BLGFASDKJRFWFN-RUZDIDTESA-N 464.566 3.206 0 40 JGAB Cc1cc(NC(=O)CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)no1 24527797 MGVGLAUYRQWQNR-AWEZNQCLSA-N 470.599 3.020 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc1 24979988 KVDJWFGQEWTZBB-IBGZPJMESA-N 471.623 3.492 0 40 JGAB COC(=O)c1cc(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cn1C 24992513 FLLBSCMLFQOCQU-QHCPKHFHSA-N 469.563 3.477 0 40 JGAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 31525228 BSQWVBDRPQGTIU-QHCPKHFHSA-N 455.624 3.390 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 57427042 KNHRSPKILMFDFP-UHFFFAOYSA-N 463.559 3.215 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 59338511 INERSBSFDZFSOK-UHFFFAOYSA-N 466.563 3.485 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)c3nnc(-c4ccc(C)cc4)n3c3ccccc32)cc1 64871790 SIGKWPICRRAXEC-UHFFFAOYSA-N 453.502 3.345 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 101164283 MZCGYZQCAWTAOA-MRXNPFEDSA-N 453.568 3.457 0 40 JGAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 103011471 PKYBGPWNFRXGBZ-PMACEKPBSA-N 487.965 3.421 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222882209 BDTZVVMURLETLA-QFIPXVFZSA-N 493.629 3.396 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3cccc4ccccc34)ccc2Cl)CC1 223560549 FGBBSJIHUKUODN-UHFFFAOYSA-N 488.009 3.238 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3)Oc3ccccc32)cc1 223998194 LVIQVPIVXYLPSO-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB C[C@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224398784 ANQQQDKUBBXRDK-KRWDZBQOSA-N 466.987 3.477 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3C)Oc3ccc(C)cc32)cc1 224516903 QXDRWYQDMLTHHH-VWLOTQADSA-N 496.585 3.464 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1I 224609273 XIGHZJXODYQVDG-UHFFFAOYSA-N 486.375 3.374 0 40 JGAB CC(C)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 225259752 RHALVMHXAXJYOJ-JTQLQIEISA-N 450.558 3.358 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225727808 SGSLVGYSWZKJBK-OAQYLSRUSA-N 477.602 3.232 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(C)c3)c2)cs1 226057265 QWLWZFJSXBJDNZ-UHFFFAOYSA-N 490.607 3.437 0 40 JGAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@@]23C(=O)Nc2ccc(F)cc23)c1 229701349 YGRNLWVYLCUAOU-BKTORNKPSA-N 459.543 3.360 0 40 JGAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)[C@@H]3COCCN3C3CCOCC3)CC2)n1 257280697 OLZCHYMMGMMHSF-QHCPKHFHSA-N 466.582 3.163 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260815322 VVIPJTQEOFUBFI-HXUWFJFHSA-N 471.623 3.237 0 40 JGAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)C(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 260904001 ZNHDEPNDQQLCLT-MRXNPFEDSA-N 480.583 3.077 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 408606376 PBVLUKAFYDRCLT-CQSZACIVSA-N 458.458 3.132 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1 408644867 INDGLPLOLBSCIS-UHFFFAOYSA-N 460.552 3.116 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 408659355 SEFIXHXWOPGOHM-SFHVURJKSA-N 468.506 3.043 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C 408701742 DWUKQFZFPYSQFW-UHFFFAOYSA-N 490.578 3.472 0 40 JGAB C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705109 YFCGZNOLWGGUGD-GOSISDBHSA-N 458.580 3.094 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(N)=O 409201358 LWRNCYXJOMXRPK-ODLFYWEKSA-N 483.546 3.241 0 40 JGAB COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 409242499 NZGOAZDXVNPTGW-CAOOACKPSA-N 489.322 3.411 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 409346677 PGWPDNWQRONJDG-QGZVFWFLSA-N 499.040 3.400 0 40 JGAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 575421530 IVVISBPBHRGVKN-NRFANRHFSA-N 476.620 3.452 0 40 JGAB CC(C)n1c(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)nc2ccccc21 1586699260 YXFXKIGOZXWOBZ-KNQAVFIVSA-N 450.539 3.048 0 40 JGAB Cc1ccc([C@@H](NC(=O)CNC(=O)c2ccc(F)cc2)c2cccc(S(C)(=O)=O)c2)cc1 1587120078 XGPRVHYZTBYJRE-HSZRJFAPSA-N 454.523 3.173 0 40 JGAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)Nc4ccc(F)cc4F)CC3)n3nccc32)no1 1772596618 ZKCAZOHGUPDGDH-UHFFFAOYSA-N 456.453 3.418 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 1374236 ATRFXQWIPAUNNL-OAQYLSRUSA-N 464.526 3.133 0 40 JGAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1ccc2ccccc2n1 2411123 RVAZXYNKQKGYRN-UHFFFAOYSA-N 454.533 3.118 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1 3229078 NYFUDJZCHXAFKT-JOCHJYFZSA-N 485.606 3.352 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)sc2c1CCCCC2 3392798 CQYZDHRLYLIXST-SFHVURJKSA-N 494.573 3.387 0 40 JGAB COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(OC)cc1 6905409 QIMLGOQQDZRVLH-UHFFFAOYSA-N 458.540 3.348 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 8613666 MUYWWMVWQLMOMB-UHFFFAOYSA-N 463.874 3.282 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 8678252 IAYDMDPMVMEKJV-DEOSSOPVSA-N 460.534 3.233 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1 8680717 DXJVCDNMXADWFH-HSZRJFAPSA-N 496.608 3.126 0 40 JGAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 8722768 YQTSHMVYYKYCMT-UHFFFAOYSA-N 462.380 3.313 0 40 JGAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)O)C(C)C)cc1OC 8879728 LAAZYIQRYNGKLC-XZOQPEGZSA-N 472.538 3.487 0 40 JGAB biogenic COc1ccccc1Nc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 9129496 MNWQKOZRBPNINU-UHFFFAOYSA-N 498.561 3.188 0 40 JGAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)cc1 9159607 KHXSEXWKYJRCBJ-GOSISDBHSA-N 459.550 3.440 0 40 JGAB CCn1c(CNC(=O)c2ccccc2OC)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9329102 IIIDAAIQMOAMCA-CQSZACIVSA-N 474.612 3.429 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)OCc1ccccc1 9410548 ILMFTXKMFKJNHB-MSOLQXFVSA-N 468.959 3.297 0 40 JGAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9578881 ZCHNJCDTQTVRHY-FQEVSTJZSA-N 488.610 3.105 0 40 JGAB O=C1CN(C(=O)COC(=O)COc2ccc(Cl)cc2Br)c2ccccc2N1 9634488 TZAJBBMCQUBWTH-UHFFFAOYSA-N 453.676 3.010 0 40 JGAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 9957083 IQGFKOHETFSVLJ-UUOWRZLLSA-N 499.589 3.408 0 40 JGAB CN(C)c1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973061 YXKCYMVYDOAVDC-FGZHOGPDSA-N 476.485 3.227 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccccc2)c1 10130992 NLLJLCKVCYLGGV-GOTSBHOMSA-N 475.497 3.455 0 40 JGAB O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2F)CC1 10961532 HJDAFAPKKAUAOK-UHFFFAOYSA-N 482.459 3.177 0 40 JGAB COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O 11694149 FXJVFMLMVDJTAX-UHFFFAOYSA-N 485.606 3.268 0 40 JGAB CC[C@H](NC(=O)CCCCCNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O 11867279 QWZQJSCUAJPMLL-FQEVSTJZSA-N 486.565 3.015 0 40 JGAB COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccccc1F)C(F)(F)F 12402706 QMCOSTMOGVUZEF-JOCHJYFZSA-N 464.415 3.389 0 40 JGAB COc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 12528479 JCEIAJNTHIWFKE-UHFFFAOYSA-N 452.580 3.153 0 40 JGAB CCOc1ccc([C@H]2CCCN2C(=O)CNC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1 12905323 DDDSERBPVKOMQQ-JOCHJYFZSA-N 487.622 3.256 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCCSCc1ccccc1 12981507 GZHNEFXPIGLXCB-UHFFFAOYSA-N 462.515 3.303 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3nc(O)c4ccc(Cl)cc4n3)CC2)c(C)c1 13041044 GELCGEDYHOBWPD-UHFFFAOYSA-N 460.987 3.421 0 40 JGAB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)NC(=O)N1c1ccc(C(=O)O)cc1 13095764 AIAMZCYOSARADV-FQEVSTJZSA-N 455.898 3.442 0 40 JGAB CCOC(=O)c1sc(NC(=O)Cn2c(C)nc3ccccc3c2=O)c(C(=O)OCC)c1C 13149966 YEWGHENDANWHEH-UHFFFAOYSA-N 457.508 3.067 0 40 JGAB CCOc1ccc(NC(=O)C[C@@](C)(C(=O)O)c2ccccc2)cc1S(=O)(=O)N1CCCC1 13249217 YWJMCCRCESMBBQ-HSZRJFAPSA-N 460.552 3.241 0 40 JGAB COc1ccc(S(=O)(=O)NCC(=O)N(Cc2cccs2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503040 IJJXLOJGGOFQGC-NRFANRHFSA-N 495.667 3.003 0 40 JGAB CC[C@H](C(=O)N1CCN(c2ccccc2OC)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716238 MBXVCLDASNZVJI-OAQYLSRUSA-N 459.612 3.205 0 40 JGAB O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCC1(N2CCCCC2)CCCCC1 14141835 HPQAJDSRZZPMOE-UHFFFAOYSA-N 483.440 3.144 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1 15321008 QYHVLDFVKCTURE-UHFFFAOYSA-N 492.989 3.010 0 40 JGAB O=S(=O)(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(Br)s1 19797331 YWHRENCSWSHLGU-OAHLLOKOSA-N 487.422 3.399 0 40 JGAB CCCN1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 19941436 VHNHCWMMASZTSW-JOCHJYFZSA-N 451.619 3.339 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c(Cl)c1 20492753 CZDWZVBCQHEAIA-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc1 21595542 HMEVSOXEHLSIIN-UHFFFAOYSA-N 470.595 3.141 0 40 JGAB CC[C@@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)Nc1cc(C)on1 21762663 WAQVJSWOBKDDMF-QGZVFWFLSA-N 469.571 3.371 0 40 JGAB O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)Nc1ccc(N2CCCCCC2)cc1 22804684 AFUAMSQGHHYWJL-UHFFFAOYSA-N 467.589 3.401 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2cccc(Cl)c2)CC1 22918809 FXSURIKZRXNQOC-LJQANCHMSA-N 491.057 3.269 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)N1CCN(c2ccccc2)CC1 23108952 ABQOBOCYMFOOCD-UHFFFAOYSA-N 490.589 3.062 0 40 JGAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)CC1 23907894 PQLBOXAFPQYEJL-INIZCTEOSA-N 452.536 3.463 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)cc2c1 26099700 MRHJHYLFDDKPJL-UHFFFAOYSA-N 484.622 3.119 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(Cl)cc(Cl)c1 30856690 WBNWODSCBSYEMR-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB CCCn1c(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 32738477 JDFLSISTNXHNDI-UHFFFAOYSA-N 493.515 3.417 0 40 JGAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)NC[C@@H]1COc2ccccc2O1 32899332 LAOCJVUJSNWNBU-MRXNPFEDSA-N 491.422 3.013 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 35267017 FPHUCIWQASRWAZ-GKVSMKOHSA-N 477.590 3.364 0 40 JGAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1cc2ccccc2o1 35362547 LBOYPLROYJAMKT-SKTWIKFTSA-N 453.564 3.228 0 40 JGAB Cc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)o1 35982216 UQUFAFDHFHMPLT-HNBCEMFDSA-N 471.538 3.226 0 40 JGAB CCOc1ccc(CCCNC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1OC 44848883 ZCFGHCVJPNLOKT-UHFFFAOYSA-N 460.596 3.382 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1 52569879 KTPVONJTWDOCNR-XMMPIXPASA-N 454.571 3.371 0 40 JGAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1 57050652 RYNPKFGQIMIGIH-UHFFFAOYSA-N 466.538 3.123 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2c(C)cnn2Cc2cc(F)ccc2F)C1=O 58156974 LLXINDYCIZQNAZ-DEOSSOPVSA-N 467.476 3.314 0 40 JGAB Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)O)CC1 71279920 GTWBFFLKVYPZOB-INIZCTEOSA-N 468.476 3.157 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccccc2OCC)c1C 71327060 NBZFILLNFNDVID-UHFFFAOYSA-N 451.483 3.053 0 40 JGAB O=S(=O)(c1ccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)cc1)N1CCOCC1 71760940 NNYLYCRVQKWFMU-UHFFFAOYSA-N 461.487 3.415 0 40 JGAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cs1 102129412 WZTWYHBGZQBMAV-HDICACEKSA-N 467.547 3.017 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCCCC2)cc1 105534396 DATFYJPVNWPHBI-BVZFJXPGSA-N 471.623 3.498 0 40 JGAB COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC(C)(C)C)c1 223050858 ZBSXNTKZPUZLLV-GOSISDBHSA-N 479.577 3.403 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224069929 RPHZXODQVDXXPL-MRXNPFEDSA-N 481.565 3.063 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224105539 HTAGWPMRLTYNFH-NRFANRHFSA-N 473.639 3.277 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224717633 RXWJLCIDUTZFEM-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225160536 VGZFFWNIUZPOHM-QGZVKYPTSA-N 474.001 3.313 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225175031 MGLFEBQTTBFFRI-NRFANRHFSA-N 477.602 3.234 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCN(S(C)(=O)=O)c4cc(Cl)ccc4O3)s2)cc1 225408603 LVCCCSHKACRECQ-QGZVFWFLSA-N 494.982 3.423 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225705931 WCVKMFBAPJICJJ-QFIPXVFZSA-N 473.639 3.401 0 40 JGAB CC(C)CN1C(=O)C2(CCN(S(=O)(=O)c3cccnc3)CC2)C[C@@H]1Cc1ccc(F)cc1 257313542 UTCAMXYOMXUJQQ-NRFANRHFSA-N 459.587 3.491 0 40 JGAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(S(C)(=O)=O)cc1 260888327 AKQMWDQALOPTOC-SIKLNZKXSA-N 478.636 3.067 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409096470 LEVFFLSAKZVJBJ-FGGAIWKESA-N 482.005 3.463 0 40 JGAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)Nc2cccc(-c3nnc4n3CCC4)c2)CC1 510738294 VKAXOWQGLFBMRJ-UHFFFAOYSA-N 469.549 3.291 0 40 JGAB Cn1ccc(NC(=O)CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)n1 585271365 GILBYICLEXYWTC-MRXNPFEDSA-N 478.500 3.923 0 40 JGAB O=C(c1cc2ccc(F)cc2[nH]1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554959 UCEFRFADPYMADY-AREMUKBSSA-N 465.525 3.440 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnco3)CCO2)C1=O 643556248 KELWRVPMCDHSSM-VWLOTQADSA-N 455.555 3.320 0 40 JGAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2C)cc(OC)c1OC 650468 LFYCXAPZZKGSGV-UHFFFAOYSA-N 456.524 3.441 0 40 JGAB CCN(CC)C(=O)c1cc(Cl)cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3301348 IMONULPOFMTPAY-UHFFFAOYSA-N 476.986 3.421 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 4410974 YFCXVHZTMWWKLE-UHFFFAOYSA-N 499.394 3.065 0 40 JGAB aggregator CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(CC)cc1 6149652 LCPQXINBRDPWGC-KRWDZBQOSA-N 460.600 3.098 0 40 JGAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O 6443515 QWAMWCWOBZVVHY-UHFFFAOYSA-N 453.564 3.478 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 8733821 CPUMVYGIYPIYFR-JOCHJYFZSA-N 480.542 3.189 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CC)cc1 8793361 ZSSRYZBJCAUUHF-UHFFFAOYSA-N 469.567 3.366 0 40 JGAB C[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2 8950166 BJVLCMGONFAVLA-INIZCTEOSA-N 471.469 3.358 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 9055750 XBQYPKFKINMDAA-UHFFFAOYSA-N 472.453 3.459 0 40 JGAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cc(Br)c(O)c(OC)c1 9409031 XQDBPKGBFSSDKB-LJQANCHMSA-N 474.311 3.451 0 40 JGAB COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 9492773 LQANUZRVVIOCLK-HUUCEWRRSA-N 481.954 3.282 0 40 JGAB CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)NCc1nc2ccccc2n1Cc1ccccc1 9512740 AFLDIEBONGPEDQ-HMBDZWLESA-N 493.560 3.097 0 40 JGAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1 9633310 ADJBRTMZVIENER-UHFFFAOYSA-N 483.531 3.425 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCO2 9635597 JLBAFSUKUKOTRF-MRXNPFEDSA-N 486.521 3.233 0 40 JGAB C[C@@H]1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)C[C@@H](C)O1 9662686 BSNUIWIBFZIZKU-IAGOWNOFSA-N 466.563 3.450 0 40 JGAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2-c1ccccc1F)c1ccccc1F 12375346 ABZVTXODHXNLNZ-IBGZPJMESA-N 482.390 3.313 0 40 JGAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 12479492 ZSRPNCBMXLBNAQ-FQEVSTJZSA-N 483.594 3.272 0 40 JGAB COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c2nccn2C)cc1 12535340 ADFMVHZCEYFARU-QHCPKHFHSA-N 482.606 3.431 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12870332 NKNAVNOSCHHNSF-UHFFFAOYSA-N 451.523 3.469 0 40 JGAB CCC(=O)N(c1nnc(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)s1)C1CC1 12939834 XSCKWHLGKTUEPW-UHFFFAOYSA-N 450.586 3.211 0 40 JGAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(OC)cc3)cc2)C1 13001398 PYGVGDLXXBCDGW-GOSISDBHSA-N 490.578 3.067 0 40 JGAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 13117788 FIRHJXADDUIHLY-HUUCEWRRSA-N 454.577 3.130 0 40 JGAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1 13151030 UOIWELRSSCYQBO-QHCPKHFHSA-N 499.589 3.085 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F)NCc1ccc2c(c1)OCO2 13151079 VIPXMSOSUHZFSB-UHFFFAOYSA-N 484.509 3.079 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500410 GCSVYKWFLKEFMJ-XUZZJYLKSA-N 496.612 3.073 0 40 JGAB CN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13693257 APEVKIMUSLUYRJ-UHFFFAOYSA-N 475.954 3.351 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1OC 13721102 WKFICQTUCOVMJT-PKNBQFBNSA-N 494.617 3.253 0 40 JGAB O=C(Nc1ccc(Cn2cncn2)cc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13735890 AEDROXMKRJPXRI-UHFFFAOYSA-N 453.568 3.050 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc1Br 13843169 WKPJUKUZUBKLFL-UHFFFAOYSA-N 454.371 3.234 0 40 JGAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024541 FUTHLWKXFLOEOP-AZXNSQLWSA-N 482.378 3.068 0 40 JGAB CCN(C(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccccc1C)[C@@H]1CCS(=O)(=O)C1 16072146 AAXUMXIRUBVDQZ-PKOBYXMFSA-N 485.635 3.154 0 40 JGAB CN(C)C(=O)[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1 17711539 IRDRUJYYUWMUQQ-OAQYLSRUSA-N 455.536 3.154 0 40 JGAB 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COc1cc(OC)cc(C(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)c1 35429479 BHXIREQGOWAYFB-UHFFFAOYSA-N 459.509 3.009 0 40 JGAB COc1ccc(NC(=O)CSc2nnc3n(C[C@@H]4CCCO4)c(=O)c4sccc4n23)cc1 35532326 HDAYQGUDVLWMCO-HNNXBMFYSA-N 471.564 3.024 0 40 JGAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)C12CC3CC(CC(C3)C1)C2 36752504 HKBXDBXRIQCWNM-LKUXSMQASA-N 487.666 3.264 0 40 JGAB COC(=O)CC1=CC(SCC(=O)Nc2ccc(S(C)(=O)=O)cc2)=Nc2ccccc2N1 49421645 YAGJDMARUMXDKT-UHFFFAOYSA-N 459.549 3.365 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1OC 57489768 DRSMTRNZQLTYDN-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 59427865 RNFGQKMBOPUMQG-CVGPFBNFSA-N 478.570 3.211 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C2CCCCC2)cc1OC 59942113 KOVDMGSRZNTCIZ-UHFFFAOYSA-N 490.578 3.437 0 40 JGAB COc1cc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4F)c3N)c(C)o2)cc(OC)c1OC 67225378 QVFRXGIZMXQLQK-UHFFFAOYSA-N 482.472 3.289 0 40 JGAB 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CCN1C[C@H](c2cc(NCCOC)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257200133 ACDOEGDNKBKFTH-CQSZACIVSA-N 456.934 3.029 0 40 JGAB CC1(C)NC(=O)N(CCCC(=O)N2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)C1=O 257233656 GQDKKJUDLRGNNO-MHPIHPPYSA-N 472.561 3.027 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260806454 RSYWXHQTVVEJLM-OAQYLSRUSA-N 487.666 3.444 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 260882013 CDDQVSMTEHYIDY-RBUKOAKNSA-N 491.629 3.486 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c(OC)c1 408586290 BALGQDXMKSVESB-CQSZACIVSA-N 468.959 3.405 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)cc1 408653153 FAQNALNYYKIOPF-XGRCMKMKSA-N 462.502 3.333 0 40 JGAB CCc1ccc(N[C@H]2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc1 408781548 UHLRQCRIKZPDPH-UKIQDEFRSA-N 487.006 3.409 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)c(Br)o3)C2=O)cc1 408952202 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COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 4400350 MYRITRSOKSNLBD-DEOSSOPVSA-N 461.522 3.178 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCCCCC1 6149222 HRIGHDNLMUDKHU-OAQYLSRUSA-N 452.559 3.396 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NCCc1c[nH]c2ccccc12 8707824 CSVXFNQRIJLGTP-UHFFFAOYSA-N 458.609 3.189 0 40 JGAB Nc1c(C(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1 8900097 OJSJFJXDUUBNJJ-UHFFFAOYSA-N 459.531 3.281 0 40 JGAB CCOC(=O)C1=C(COC(=O)CSCc2csc(C)n2)NC(=O)N[C@H]1c1ccc(OC)cc1 9049765 DROVSHNYMIHYHC-FQEVSTJZSA-N 491.591 3.108 0 40 JGAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(-c2ccc(Br)cc2)c1=O 9129123 RSPDCSBPLQHZEN-FQEVSTJZSA-N 481.350 3.443 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1OC 9193651 IXXMEYSLXRRLMU-SANMLTNESA-N 459.502 3.332 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 9245835 YJGUUQPRZUFVAG-UHFFFAOYSA-N 452.561 3.237 0 40 JGAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21 9263456 OPJXRSUUJWRFFJ-UHFFFAOYSA-N 455.971 3.122 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(OC(F)(F)F)cc1 9441784 YTYJFIZDMHDLNH-UHFFFAOYSA-N 464.227 3.377 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1 9463457 RHHPEEPDULVUIE-UHFFFAOYSA-N 491.577 3.359 0 40 JGAB O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9466392 QNRNDEDCVGPISC-AATRIKPKSA-N 473.308 3.424 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 9549412 QBIYJMRULPXWFV-GOSISDBHSA-N 477.970 3.176 0 40 JGAB O=C(CCc1ccc(-c2ccccc2)o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9549654 SCWAEUJWKOQCRA-UHFFFAOYSA-N 454.548 3.217 0 40 JGAB Cc1nc2ccccc2c(=O)n1NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 9562777 CVUGOYHGYHLEAF-MRXNPFEDSA-N 474.542 3.229 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(F)cc4F)nn23)cc1 9578594 KOHQASCCBWXVSE-UHFFFAOYSA-N 498.515 3.114 0 40 JGAB CCOc1cc2c(cc1OCC)CN(C(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)CC2 9783178 URWXZWHCQPOUCA-UHFFFAOYSA-N 458.580 3.467 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O 9906223 UCGIHMOXDMEOGL-UHFFFAOYSA-N 481.574 3.072 0 40 JGAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C1 9969561 HXDSZICLZKNPEO-HUUCEWRRSA-N 468.583 3.229 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3cccc(OC)c3)CC2)cc1 11142408 BPQMBNGZAVJTSM-QHCPKHFHSA-N 458.580 3.468 0 40 JGAB CCOC(=O)C1=C(CSc2nncn2-c2cccc(OC)c2)NC(=O)N[C@H]1c1ccccc1 11523400 AEZZZRLEOGFLRD-FQEVSTJZSA-N 465.535 3.239 0 40 JGAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11919108 RBMHXGNZCSVWQG-HUUCEWRRSA-N 474.355 3.439 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1ccccc1Cl 12491861 JMSBWVIXNWMITC-NRFANRHFSA-N 478.977 3.486 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12557141 QFBYNOKEKSFXIH-OAQYLSRUSA-N 463.519 3.180 0 40 JGAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 12591408 XFUGZNCORDDCRA-OALUTQOASA-N 470.591 3.380 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCCO4)CC2)c1C 12904062 XMUXKUNISYPILD-UHFFFAOYSA-N 472.607 3.409 0 40 JGAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NCc1ccc(CN2CCOCC2)cc1 12983423 FDEKBGCDVKIQKB-DEOSSOPVSA-N 465.594 3.133 0 40 JGAB Cc1cc(=O)c(C(=O)NC[C@H](Cc2ccccc2)N(C)C)nn1-c1ccccc1C(F)(F)F 13003463 NEMRSCTXXNBNJZ-SFHVURJKSA-N 458.484 3.462 0 40 JGAB CCN1C(=O)C(=C(C)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)C(=O)N(CC)C1=S 13150313 JTSBZVSFRXGXMI-UHFFFAOYSA-N 492.667 3.321 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508841 WSWCEHHWGRMFGF-VWLOTQADSA-N 475.524 3.416 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)c1ccc(OCc2ccccc2)cc1 13671129 MEIRUAWLSWECKB-UHFFFAOYSA-N 459.612 3.024 0 40 JGAB O=C(NCCCO)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 13739008 DKEVETZWDHAEMG-JLHYYAGUSA-N 472.133 3.074 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(-c2ccc(NC(=O)CSc3nncn3C)cc2)cc1 13941968 GOPPXUNPSKDCBS-UHFFFAOYSA-N 494.606 3.072 0 40 JGAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1Cc1ccccc1 15406877 OXYFDMBVWXKBKM-UHFFFAOYSA-N 457.621 3.404 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 15974793 INUNGSHBPIMLDP-LJQANCHMSA-N 457.596 3.156 0 40 JGAB O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 16428668 MJLZHYWLBDHTAT-UHFFFAOYSA-N 485.437 3.440 0 40 JGAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(Cl)c2)c1 16960678 LYUKOIDBETXFCU-UHFFFAOYSA-N 455.927 3.189 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3ccccn3)c12 16992954 ZSVNYKOQCYYIDX-IBGZPJMESA-N 461.547 3.091 0 40 JGAB COC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 20016092 GZPHYKJPDDMZPD-LBPRGKRZSA-N 478.548 3.011 0 40 JGAB COc1cc(C(=O)NCC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc(OC)c1OC 22131484 ADURNPYWMGFMKQ-UHFFFAOYSA-N 466.519 3.457 0 40 JGAB CCCCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1nc(C)c(C(=O)OCC)s1 22135107 OJRHQXGXVSJCBY-UHFFFAOYSA-N 450.561 3.016 0 40 JGAB Cc1ccc2nc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1 22998411 KFZAOTNIBUDUNK-UHFFFAOYSA-N 491.610 3.273 0 40 JGAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@H](c3nnc4n3CCCCC4)C1)C2=O 23026730 VNRYEDIJOQHQPI-IXQXIYAPSA-N 484.645 3.237 0 40 JGAB CCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23936055 UEYPHDVIJXDWBG-UHFFFAOYSA-N 462.019 3.282 0 40 JGAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 24083750 LXJMZIDDUAHGEF-MRXNPFEDSA-N 477.594 3.211 0 40 JGAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(NC[C@H]3COc4ccccc4O3)c2c1C 25462274 YPFPJXLERPSAGY-INIZCTEOSA-N 484.578 3.261 0 40 JGAB Cc1nnc(SCC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)n1Cc1ccccc1 25607937 PBDLOZMWARBWNN-UHFFFAOYSA-N 495.634 3.183 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1C(=O)N1CCOCC1 26117016 ARLMGNBFSLFCPM-UHFFFAOYSA-N 471.398 3.444 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 28693747 MVVDAUHYUCBODV-IFMALSPDSA-N 450.938 3.141 0 40 JGAB COc1ccc([C@@H](CC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)NC(C)=O)cc1 29831644 PJJLDOBCAOBWKG-JOCHJYFZSA-N 497.983 3.310 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 32988006 ZABOEJOKEKZGQB-QGZVFWFLSA-N 477.999 3.075 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)c(=O)n2Cc1ccccc1 34868393 WEFVLLVZTUHAGJ-QKNQBKEWSA-N 465.598 3.005 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)c2)CC1 36280439 FICOZHGWWMMKNC-UHFFFAOYSA-N 481.603 3.251 0 40 JGAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ccccc3OC)CC1)cn2CCC(=O)O 36359703 NUWFTMAZXQHGLY-XMMPIXPASA-N 467.522 3.081 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5cc(C)ccc5C)nn4ccn3c2=O)c(OC)c1 38486771 LKMVQOZLXIMAOV-UHFFFAOYSA-N 472.505 3.083 0 40 JGAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1 40040257 XRNOUQMRSRAJRR-UHFFFAOYSA-N 467.501 3.481 0 40 JGAB COCCOC(=O)C1=C(C)N(CCc2cccs2)C(=S)N[C@H]1c1cnc(N2CCCC2)nc1 40152396 PVHMODSRTFTUHK-FQEVSTJZSA-N 487.651 3.076 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)cc1C(=O)N1CCCCCC1 44849412 ZSLMWDLZYGAZQM-UHFFFAOYSA-N 468.579 3.376 0 40 JGAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 49759712 OGQCTAMMMCLXTA-NYGHFQKUSA-N 471.557 3.378 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)c1 57428293 BLMXMLZGTKTWLD-UHFFFAOYSA-N 453.886 3.200 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59432522 XXPYCNPHFIXQLJ-LXGKNYBDSA-N 490.581 3.481 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 64986262 XNIIAHFYKVLYKM-QHCPKHFHSA-N 496.541 3.467 0 40 JGAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)N1CCN(c2ccc(F)cc2)CC1 67218087 LZMXLSAQERJLTA-UHFFFAOYSA-N 498.967 3.355 0 40 JGAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CSCc2cc(=O)n3ccsc3n2)CC1 68822462 YPJUDVCJFLGNTF-INIZCTEOSA-N 489.642 3.148 0 40 JGAB NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96114474 YQPQVQPASJCUSK-KRWDZBQOSA-N 457.438 3.471 0 40 JGAB biogenic COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC(c3nc4ccccc4[nH]3)CC1)C=C2 96116571 LACGFFIDACATHL-UHFFFAOYSA-N 460.534 3.342 0 40 JGAB biogenic Cc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccoc3)c(=O)n12 107961914 ABORJFAXBDMMOZ-JQHDHIGVSA-N 471.538 3.226 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 108238350 CHHWTXOZNLEHAP-UHFFFAOYSA-N 470.503 3.300 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222528801 VVQQZUBSZYBUQS-KRWDZBQOSA-N 488.009 3.277 0 40 JGAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1S(=O)(=O)N1CCOCC1 222918437 YNNRHWNAWMKXIC-CQSZACIVSA-N 495.395 3.070 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1 223275999 CPZJQDJJUKETNY-SANMLTNESA-N 460.574 3.376 0 40 JGAB Cc1cc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)ccc1Br 224605659 DMISJUJWZAIHTN-UHFFFAOYSA-N 494.455 3.436 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225433114 ZPPXARJGFIBVLA-RTBURBONSA-N 494.057 3.481 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225562369 PQPAGMRMFKRDHX-INIZCTEOSA-N 483.993 3.187 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(OC)c4)no3)ccc21 225735963 HDKPEKNSAHTDDR-UHFFFAOYSA-N 474.564 3.352 0 40 JGAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1cccnc1)CC2=O 253409284 ZYALKFNQVKUPDH-UBDFVBARSA-N 476.621 3.412 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)cc2OC)c(Cl)c1 408636076 KZLHUYVQFCRCDM-UHFFFAOYSA-N 456.948 3.453 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc2ccccc12 408650565 BPRQYLPLOMSQKK-MRXNPFEDSA-N 465.893 3.168 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c(C)c1 408658800 RLOLEMSKLPNVFQ-QHCPKHFHSA-N 499.567 3.497 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409129174 FWWMUFWNPXIXML-VZUCSPMQSA-N 478.704 3.165 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2ccnc2)CCO1 585286139 NEAWIODCZCITNZ-AREMUKBSSA-N 496.995 3.262 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1cccc(O)c1 590108386 UIPKVECEMMFFIT-JSGCOSHPSA-N 473.414 3.494 0 40 JGAB O=C1CN2CCN(C(=O)CC(F)(F)F)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594695 STUXFVFPVWXIPK-OAHLLOKOSA-N 469.410 3.428 0 40 JGAB Cc1ccc(N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc3ccccc3c2)cc1 1250496 CFKPAYNFSYROFB-NRFANRHFSA-N 481.574 3.035 0 40 JGAB CS(=O)(=O)N1CCC[C@@H](c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)C1 2730683 NERWDGALGWRNBQ-GFCCVEGCSA-N 470.983 3.458 0 40 JGAB Cc1c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)c(=O)n(-c2ccccc2)n1C 2751149 YHVBGSGCDWSWDS-UHFFFAOYSA-N 459.535 3.045 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1 3343249 ATLBUAPNIVEWNN-UHFFFAOYSA-N 469.357 3.275 0 40 JGAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCC(C)CC1 6149090 ROBNABRGEVXCGT-OAQYLSRUSA-N 454.575 3.498 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 8824055 NTRWFEQXRYWTCW-JXFKEZNVSA-N 480.517 3.250 0 40 JGAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 9156794 WSYJBEPSKWALCN-CYBMUJFWSA-N 456.597 3.062 0 40 JGAB O=C(N[C@@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9222739 GKIGDPBRJQCJQX-LJQANCHMSA-N 474.604 3.212 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2coc3ccccc3c2=O)C1=O)Nc1ccccc1N1CCOCC1 9233903 FPXKJLKUCKSKOZ-FYJGNVAPSA-N 491.525 3.305 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 9377526 MYLCIOSIOQZHDF-UHFFFAOYSA-N 454.577 3.315 0 40 JGAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9378922 LTMLPABYLLOKOW-GOSISDBHSA-N 497.646 3.158 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)cc1 9412693 GYYFEEMDMXOJBW-HNNXBMFYSA-N 456.524 3.418 0 40 JGAB COc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1S(=O)(=O)NC1CC1 9482100 DCRNFQLBVINLGE-UHFFFAOYSA-N 481.578 3.373 0 40 JGAB CCCCn1c(CCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)nc2c1c(=O)[nH]c(=O)n2CCC 9493074 DXXQQXQBLFPRJW-UHFFFAOYSA-N 480.521 3.049 0 40 JGAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(F)cc4F)n3N)[nH]n2)cc1 9540951 HQKJDZBUUFRZTH-UHFFFAOYSA-N 457.466 3.067 0 40 JGAB O=C(NCCc1ccccc1)c1ccccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1 9639048 AAFBCOBCXXKGFE-UHFFFAOYSA-N 476.602 3.117 0 40 JGAB O=C(Oc1coc(CSc2ncccn2)cc1=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9829331 PWBYSMGEQNQUMS-ZDUSSCGKSA-N 457.895 3.334 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)CNC(=O)C1CCCCC1)c1ccccc1 9883570 KYEQZGQGLLKXHO-SFHVURJKSA-N 465.550 3.356 0 40 JGAB COc1ccc(Cn2nnnc2SCC(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1 11622992 HJROYEPBXYGWCB-UHFFFAOYSA-N 461.931 3.276 0 40 JGAB O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2F)CC1 12325040 LYZJZAHZJLOGFY-UHFFFAOYSA-N 453.539 3.267 0 40 JGAB COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 12391555 CFNVTOWBNMLISU-NRFANRHFSA-N 487.560 3.302 0 40 JGAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)CC1 12414380 RCGHBAONVHWYAF-UHFFFAOYSA-N 488.654 3.006 0 40 JGAB COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2cc1O 12467679 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MCARPXXTKRJDIW-UHFFFAOYSA-N 461.259 3.179 0 40 JGAB COC(CN1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@@]2(C)C1=O)OC 12870322 OKAKEGPFQNZIFK-NSYGIPOTSA-N 467.953 3.472 0 40 JGAB biogenic CCOc1cc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)ccc1OC 12900567 YQQHBLCKPDLHHN-UHFFFAOYSA-N 482.606 3.229 0 40 JGAB COc1ccc(CCNc2sc(S(C)(=O)=O)nc2S(=O)(=O)c2ccc(C)cc2)cc1 12981417 JFFYURZBHLSIHF-UHFFFAOYSA-N 466.606 3.351 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1 12984535 AUZAPGBNQMTXBQ-KPKJPENVSA-N 481.500 3.108 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3cccc4ccccc34)C1=O)OCO2 13116192 WLXWESPGXJVCJT-RUZDIDTESA-N 459.458 3.177 0 40 JGAB Cn1c(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nnc1-c1ccco1 13138320 LDIRPXWJPQSIAJ-WJDWOHSUSA-N 487.538 3.159 0 40 JGAB O=C(CSc1nnc(NCc2ccco2)s1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13402856 HRWWCIXSNQSYIA-MRXNPFEDSA-N 457.537 3.129 0 40 JGAB Cc1ccc2cc(CN(CCCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c2c1 13498571 UJKNBNJQTIGSMD-XMMPIXPASA-N 460.582 3.453 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501876 XRQZRGWTMBDGTI-JOCHJYFZSA-N 488.610 3.146 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)[nH]c1=O 14669835 SDDILAGKBVJZTR-RTBURBONSA-N 497.640 3.475 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)[C@H](C)Oc2ccc(F)cc2)c(=O)[nH]c1=O 14699455 FATWBFAQEGNXHM-INIZCTEOSA-N 484.528 3.067 0 40 JGAB COCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14721723 CMBPILYFOAUAKW-UHFFFAOYSA-N 493.589 3.345 0 40 JGAB COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 15398243 FJCLBTKAIXRBCW-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 16045223 DWVVVAPQYHOUMR-UHFFFAOYSA-N 494.495 3.134 0 40 JGAB CCN(CC(=O)Nc1ccc2sc(C(=O)OC)cc2c1)S(=O)(=O)c1cc(F)ccc1OC 20016020 JIVXZSCYMBSVMC-UHFFFAOYSA-N 480.539 3.485 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(CCOc3ccccc3)CC2)C1=O 22798160 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WXQMRUUYSIPHOT-UHFFFAOYSA-N 473.316 3.028 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c(SC4CCCCC4)nccn3c2=O)cc1 49008959 YZFCHICBNDLYIW-UHFFFAOYSA-N 455.540 3.131 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 61943448 KZGDKLQOSJUMPD-DNBVQBCISA-N 465.937 3.397 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3sccc32)cc1 67694778 WEKHEFCXZUGSGU-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccccc2)C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C1 72271248 DYPCKOREWPIMQE-SFTDATJTSA-N 479.643 3.086 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)c1 95483149 XCMSAFCBEDRQIJ-JDMIUSOHSA-N 474.513 3.355 0 40 JGAB COC(=O)C1=C(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)S[C@H]2CCCCC[C@H]12 102774610 NKZBMHHUAQUKHT-OVWQWFNUSA-N 459.637 3.222 0 40 JGAB CS(=O)(=O)Nc1nc(CC(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)cs1 104713672 BMBVOVGUBLBAFT-CAPFRKAQSA-N 477.420 3.403 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 138531453 PWZABPGZDBXSHQ-LJQANCHMSA-N 452.507 3.487 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222729654 DGXFVNKHMCZNKF-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C)c1ccc(OC)c(C)c1 223021176 CXGSPSQZSRCPST-JOCHJYFZSA-N 459.612 3.129 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223149522 KFYOFHNMWOXPMM-JOCHJYFZSA-N 489.638 3.183 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4C)no3)s2)c1 223208561 BGYCZUSYWWLPFP-UHFFFAOYSA-N 484.563 3.278 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O 223542671 ORGIFTLUIXXOBR-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1 223571788 CGILMJAQWJIBSQ-SANMLTNESA-N 462.546 3.343 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224001232 LZKOTWQKZBQCJX-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1Cl 224148262 LVHNCEFRRAWHFD-UHFFFAOYSA-N 473.378 3.132 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224215658 NAEQNAYVVQMEIX-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 224493401 NYVIADJCDPDKIY-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB COc1ccc(OCCNC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1 224568173 VVDYPLDPZORWKI-UHFFFAOYSA-N 464.543 3.429 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 224990530 VRZYKTRGQTUVAS-PMACEKPBSA-N 473.639 3.347 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 225681559 HOMHBHJHHBKTEB-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)C(C)C)c1 245228100 DHDUDGLZWACJAD-ILBLIPTMSA-N 477.671 3.412 0 40 JGAB O=C(Cc1cccs1)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1 257239223 HOLPCOYKYNVPRA-UHFFFAOYSA-N 460.571 3.366 0 40 JGAB Cc1cc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)s1 257241696 HZEILQFEXWUPOG-RUZDIDTESA-N 475.630 3.318 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)c1 260731208 DKNJEZRPKCSNKE-HSZRJFAPSA-N 482.558 3.019 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260933520 HZSLNPOLDMZPOY-FPOVZHCZSA-N 489.638 3.183 0 40 JGAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)c(OC)cc1Cl 408589372 FFRSOERFRKWKAA-UHFFFAOYSA-N 456.948 3.309 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408593432 NPPWOWIVSSQPDP-TYOLEZHBSA-N 463.603 3.364 0 40 JGAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(F)c1 408594158 SPDBJUFVRQEGFI-VIZOYTHASA-N 479.258 3.153 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)cc1 408651328 ATLOFIGAMMECJN-LJQANCHMSA-N 452.507 3.405 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc(C(F)(F)F)c1 408654152 JUGXDBOIWDWJFQ-LBPRGKRZSA-N 483.830 3.034 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409249765 LLAWIIZRGFXTTC-APSNUPSMSA-N 472.295 3.272 0 40 JGAB COc1cc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCN1CCC(C)CC1 585274541 YCASJGUSRUNPIW-VWLOTQADSA-N 481.628 3.474 0 40 JGAB O=C(Cc1noc2ccccc12)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555909 JAPKBUWKPRXEHO-LXFBAYGMSA-N 482.540 3.189 0 40 JGAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cn(C)nc2C)Cc2ccccc21 2037915953 DSQBKPXJBLPFMF-UHFFFAOYSA-N 453.631 3.405 0 40 JGAB COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 786465 XUPARMKDTISTQX-UHFFFAOYSA-N 459.568 3.298 0 40 JGAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C 878914 CMEYBUQFWBISJY-UHFFFAOYSA-N 468.623 3.337 0 40 JGAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2129309 KNPWQDOOEQHNJO-FATZIPQQSA-N 490.512 3.438 0 40 JGAB biogenic CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1 3007087 HNBVNXVHSWBTKO-UHFFFAOYSA-N 490.651 3.042 0 40 JGAB CCCCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O 3413796 AXEREUNUAJXXHK-UHFFFAOYSA-N 461.613 3.454 0 40 JGAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCCCC1 3448118 JAGDQNLEUZUIBR-UHFFFAOYSA-N 451.932 3.014 0 40 JGAB COc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1S(=O)(=O)N1CCOCC1 6467715 OYEKMUHWDMMEOK-UHFFFAOYSA-N 498.586 3.345 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 8582732 RJEQBFZWYDOIBL-OAQYLSRUSA-N 496.593 3.301 0 40 JGAB COc1cc(/C=C/C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc2c1OCCO2 8723595 LPUMBMRYZYTGRW-JJNABOQBSA-N 464.518 3.286 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 8843748 MTAIHLHFXONYSZ-QHCPKHFHSA-N 452.536 3.096 0 40 JGAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1 8897150 JKTQTHPSKVYFGR-UHFFFAOYSA-N 488.997 3.297 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccccn1)C1CCCCC1 9186032 WUGACFCKNFORLM-SDNWHVSQSA-N 455.580 3.482 0 40 JGAB Cc1cccc(-n2c(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCOCC2)c1 9208659 VBBBJXNQHDAOEX-QGZVFWFLSA-N 481.578 3.303 0 40 JGAB Cc1cc(C2=NN=C(Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)SC2)c(C)n1C 9257402 XAVRYYYGYHHFFV-UHFFFAOYSA-N 482.031 3.235 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 9443123 MYJJRMFYHCABDA-YRNVUSSQSA-N 468.478 3.042 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(NC(C)=O)cc1 9491112 VJOUQJFHQNRUNG-UHFFFAOYSA-N 474.583 3.269 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 9514791 AEVRSZDXZHTJQT-UHFFFAOYSA-N 496.567 3.374 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)c(C)c1 9518192 XDFIIMMRKOXPQM-UHFFFAOYSA-N 459.478 3.230 0 40 JGAB C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9519138 ORZQXNOYBDXQJF-MRXNPFEDSA-N 481.959 3.436 0 40 JGAB Cn1c(=O)c2c(-c3ccc(Br)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccco1)OCC3 9530839 ZOPMGBZEVDBHOE-LJQANCHMSA-N 456.296 3.181 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9788824 FHCDDEFCLXMLLU-UHFFFAOYSA-N 486.619 3.143 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2cc(C)ccc2C)c(C)c1 9806490 WQBRILJCARUOSZ-FQEVSTJZSA-N 457.596 3.137 0 40 JGAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCc1ccc2c(c1)OCO2 9828510 QSZNWOMRSKQAGC-UHFFFAOYSA-N 465.940 3.185 0 40 JGAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1 9954313 VVPZUQXLLBTJMP-JOCHJYFZSA-N 468.550 3.309 0 40 JGAB CCc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1 10187089 XAGPBJJXAYSXOK-GOSISDBHSA-N 490.676 3.422 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C)no2)cc1 11002524 IIPZEHXYAXPWCY-HNNXBMFYSA-N 473.507 3.001 0 40 JGAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2)C1=O 11904176 WGAOQUJNXCDWKM-JTQLQIEISA-N 482.889 3.472 0 40 JGAB Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1 12141013 KPDVJKMBXUPREN-UHFFFAOYSA-N 450.564 3.494 0 40 JGAB O=C(Nc1ccc2ccccc2n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 12607821 KRPWTLQCTVTIQI-UHFFFAOYSA-N 480.590 3.498 0 40 JGAB Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1C 12708817 OCOLSOYEVWQCKI-JTYJAPAGSA-N 489.613 3.466 0 40 JGAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12746231 YBLWOWNNERBFAA-FQEVSTJZSA-N 485.503 3.171 0 40 JGAB O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12768479 WZTZKIYPXABPMS-UHFFFAOYSA-N 463.314 3.171 0 40 JGAB O=C(c1ccc(COc2ccccc2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12773249 NOGDHTKJZHFBSV-VWLOTQADSA-N 458.514 3.390 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 12781267 SYYUNXXFFUWZBW-UHFFFAOYSA-N 455.540 3.439 0 40 JGAB Cn1ncc2c(N3CCN(C(=O)c4cn(Cc5ccccc5)nc4-c4cccs4)CC3)ncnc21 12858890 JMEDCSURFYESKR-UHFFFAOYSA-N 484.589 3.299 0 40 JGAB CCOc1ccc(-c2nnc(SCC(=O)NCC3(N4CCOCC4)CCCCC3)o2)cc1 12882714 KIRMMJUBUWXWGP-UHFFFAOYSA-N 460.600 3.379 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)Cn3nc(-c4ccccc4)oc3=O)[C@@H](c3ccco3)C2)cc1 13095803 KUFWSKILDDKEBT-OAQYLSRUSA-N 486.484 3.326 0 40 JGAB CSCC[C@H](NC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)O 13120190 PUDRBIVFCGHTPD-SFHVURJKSA-N 453.520 3.247 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)CC)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503045 VNEJDUPBFKKSJF-FQEVSTJZSA-N 495.667 3.147 0 40 JGAB CCOc1ccccc1[C@H](C(=O)NCCOC)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509214 ZSYMMIZPJRYKTL-AREMUKBSSA-N 487.560 3.367 0 40 JGAB COC(=O)c1ccc([C@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 13563582 NWQZSXJTPDQDFV-WSZYKNRRSA-N 462.539 3.196 0 40 JGAB COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(N2CCC(C(N)=O)CC2)o1 13593292 PYVVPKUMSNDUGK-VAWYXSNFSA-N 467.547 3.388 0 40 JGAB O=S1(=O)CC[C@H](N(Cc2cccs2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 14201210 GKRHYQJZQFXJJA-LBPRGKRZSA-N 455.501 3.025 0 40 JGAB COc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019093 LZTHFHDVRQPFDX-AWEZNQCLSA-N 453.524 3.041 0 40 JGAB Cc1c(C(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)oc2ccc(Cl)cc12 16563087 GERUYLXNUQFMEZ-LLVKDONJSA-N 462.911 3.177 0 40 JGAB COc1cc(OC)cc(-c2noc(Cn3ccn4nc(-c5ccccc5OC)cc4c3=O)n2)c1 16842023 KMQQYNAXAMMJKB-UHFFFAOYSA-N 459.462 3.287 0 40 JGAB CCOc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)cc1 17307936 AYFHVBTVCXNSFY-UHFFFAOYSA-N 476.577 3.217 0 40 JGAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 17961405 ORTSZWLGZXKHMR-INIZCTEOSA-N 481.412 3.280 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)c1 18244714 DOWWAKFSFWSKBZ-XGRCMKMKSA-N 460.486 3.109 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)OCC(=O)c1ccccc1 18247019 GLJWNZVXXOFYDD-TXFWVUOCSA-N 451.478 3.305 0 40 JGAB Cc1sc2ncn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1C 19313959 XLOBUDHFEDBHSJ-UHFFFAOYSA-N 450.486 3.442 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20019678 NIUFZJOTYUOYTI-AWEZNQCLSA-N 455.374 3.394 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 21185450 LEZIUYWAGGNGRH-UHFFFAOYSA-N 455.502 3.267 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2cc(C)nc(N3CCN(c4ccccc4)CC3)n2)cc1 21360936 ICCGOEGKCPDCQK-UHFFFAOYSA-N 475.549 3.306 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 22512996 DBHJLGLKHIENOD-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2cccc(C)c2)C1 22635325 RCXLCDLWDLLIRG-UHFFFAOYSA-N 486.594 3.094 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCN2CCOCC2)c2nc3c(F)cccc3s2)cc1 22998334 TUFYMKKHSBOIGB-UHFFFAOYSA-N 491.610 3.273 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1 23053489 FVHYQJYQXHKGJI-UHFFFAOYSA-N 482.502 3.425 0 40 JGAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2ccc(Br)c(C)c2)c1C 24925816 UPZWXMSPWWWUHX-UHFFFAOYSA-N 457.394 3.240 0 40 JGAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1nc(CN2CCOCC2)cs1 25608411 GAPBVSLFBRLDCI-HSZRJFAPSA-N 466.607 3.451 0 40 JGAB CCCCNC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1 31525040 VWIZQFAXJGOAAW-UHFFFAOYSA-N 477.671 3.167 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)N1N=C(c2ccco2)C[C@@H]1c1ccco1 32671811 OLKWGBHCZQKIOU-LJQANCHMSA-N 478.530 3.435 0 40 JGAB O=C(NCc1ccccc1OC(F)(F)F)N1CCC(NS(=O)(=O)c2cccs2)CC1 32862927 OSHLDJRNWUIHQJ-UHFFFAOYSA-N 463.503 3.299 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 32863091 IDDAZVQIFMWMJE-SFHVURJKSA-N 473.595 3.358 0 40 JGAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)C2=O)cc1 33462953 LZLQTRLKFQIALK-JYYCZZOTSA-N 477.633 3.015 0 40 JGAB CCN(CC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C)Cc1nc2ccccc2c(=O)[nH]1 35336449 HXVMIRCURKRJCA-DEOSSOPVSA-N 450.539 3.030 0 40 JGAB Cc1sc2nc(CN3CCCC3)nc(N3CCN([C@H](C(N)=O)c4ccccc4)CC3)c2c1C 36386319 OKDFHQAXJDOKLA-QFIPXVFZSA-N 464.639 3.253 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1cccc(OCCn2cccn2)c1 36397707 OZIUXZPYPDCFRX-UHFFFAOYSA-N 459.432 3.217 0 40 JGAB O=C(c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(CC(F)F)CC1 62580431 WKXJMUIGRQPXQY-UHFFFAOYSA-N 488.354 3.273 0 40 JGAB CCN(C(C)=O)c1nc(CN2C(=O)N[C@](C)(c3ccc(F)cc3Br)C2=O)cs1 62637528 SXQYCFTXXZRQOF-GOSISDBHSA-N 469.336 3.385 0 40 JGAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccccc4F)CC3)c2=O)c1 67218260 PSGTVKFGEYWCSA-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 67286579 AFXRHCUHKNHAOJ-DEOSSOPVSA-N 454.615 3.370 0 40 JGAB COc1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/S(=O)(=O)c3ccc(C)cc3)s2)cc1 71406002 CQMGXVZCYYTOFL-FLFQWRMESA-N 472.592 3.167 0 40 JGAB CCN(C(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21)c1cccc(C)c1 71772568 WHJVZLMREVKIQC-LJQANCHMSA-N 482.606 3.321 0 40 JGAB COC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 100421439 ZZEXGAKMCXGTQY-TVQWTUMOSA-N 486.524 3.005 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1 113932834 SJRFXNMTXLFGDP-UHFFFAOYSA-N 497.548 3.132 0 40 JGAB CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C 118652142 LLEPKFITUHEOIF-NXNFSMPISA-N 463.663 3.394 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)NCc1ccccc1 138894252 XFNULSBRGBJYRI-QHCPKHFHSA-N 471.557 3.094 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 222705953 CPJRFOWLUULNDE-GOSISDBHSA-N 458.580 3.185 0 40 JGAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc21 222854130 DYRKWQKVGQYMQX-UHFFFAOYSA-N 468.316 3.391 0 40 JGAB Cc1sc2ncc(C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)c(=O)n2c1C 223037846 CXPLEDXCPZKQIL-QFIPXVFZSA-N 488.569 3.140 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223829010 HTUOYNOXLXWQFJ-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224086076 AUDPJTJGSNOKSV-NRFANRHFSA-N 473.639 3.259 0 40 JGAB CC[C@@H](C(=O)Nc1nnc(SC)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224502605 LLMUCIITGOSQTR-NSHDSACASA-N 450.995 3.105 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224604781 JXBKIGAGKLCUIW-QHCPKHFHSA-N 473.639 3.341 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224680756 FOQZUFMNKTTYNC-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831987 BXACSGJCRKIOIV-LJQANCHMSA-N 466.987 3.468 0 40 JGAB CCOc1ccc(CNC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 224995730 YOASNXBKPUXSFE-FQEVSTJZSA-N 464.584 3.354 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)ccc2Cl)CC1 225240015 VAESYLYAYCXCGP-UHFFFAOYSA-N 477.999 3.047 0 40 JGAB Cc1ccc2[nH]c(CCC(=O)N(C)C[C@]3(O)CCN(c4cc(C)nc5ccncc45)C3)nc2c1 257233518 GPPULTHVBCYCQQ-AREMUKBSSA-N 458.566 3.155 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260723799 HOEIGHNURSFCFR-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260929895 HLTPRXPRSLLANH-XXBNENTESA-N 491.629 3.356 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260956954 KRBWTTBMTALPGR-ROUUACIJSA-N 495.592 3.105 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3F)c2)CC1 408560260 ODUWVHWMVPHHMU-UHFFFAOYSA-N 478.542 3.441 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 408594957 RKSCRPAXPUAJJT-VWLOTQADSA-N 481.593 3.373 0 40 JGAB COc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(C)cc1 408602174 CNFPFNXCWKMAKN-UHFFFAOYSA-N 465.531 3.184 0 40 JGAB COc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408651470 BAFJZCCXXNREIE-NBAFEDJBSA-N 496.519 3.069 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 408658894 JEDLLKMFXNDFIK-YHURMRGJSA-N 478.932 3.240 0 40 JGAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409066138 HGWBHRMYUKUGTG-DQEYMECFSA-O 457.554 3.086 0 40 JGAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)CN3CCCCCC3=O)C2)C1=O 643561558 RUZWNCMQHUANRY-HHHXNRCGSA-N 469.626 3.262 0 40 JGAB Cn1c(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)cc2ccccc21 2055793429 CTSPMBHBKFVSFA-AREMUKBSSA-N 460.582 3.311 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4C)CC3)cc21 2297250 BKPQPETVXVHRTI-UHFFFAOYSA-N 496.564 3.004 0 40 JGAB CN(C)C(=O)CSc1nn2c([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)nnc2s1 2431843 JZAVFGHGPRRPHK-AWEZNQCLSA-N 462.601 3.175 0 40 JGAB O=C(NCCOc1cccc(C(F)(F)F)c1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 2691818 QSOUYFRPXOBZCU-QZTJIDSGSA-N 499.536 3.195 0 40 JGAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC 3655694 SHVDMSRAVLVQPX-QGZVFWFLSA-N 451.460 3.420 0 40 JGAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CC=C(c2ccccc2)CC1 8749040 CIHACFRYXWIIBI-UHFFFAOYSA-N 499.614 3.257 0 40 JGAB O=C(CCCOc1cccc(Br)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8938990 LNWBDBBAPOOBEO-UHFFFAOYSA-N 483.384 3.268 0 40 JGAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 8964717 VCFBNEFNDQSRKH-AFKYKWDSSA-N 488.650 3.185 0 40 JGAB Cc1c(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(=O)n(-c2ccccc2)n1C 9124987 JZDNPXBYLSALBL-UHFFFAOYSA-N 459.289 3.026 0 40 JGAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1C 9255931 CQUZSYGIZATYQB-DWACAAAGSA-N 485.540 3.055 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ncnc3sccc23)c1 9452664 ICPIPVFOVXGWBF-UHFFFAOYSA-N 454.961 3.393 0 40 JGAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCCc1c[nH]c2ccccc12 9477133 HFTJNIGJACPWMC-QHCPKHFHSA-N 475.524 3.390 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(Cl)cc1 9746534 RFDMWNDKFUZKLF-INIZCTEOSA-N 455.989 3.090 0 40 JGAB COc1ccc(CNC2=NN=C(c3ccc(S(=O)(=O)N4CCCCC4)cc3)CS2)cc1 9765583 NEXHZNZNOOLKKK-UHFFFAOYSA-N 458.609 3.467 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)n2)cc1 9844836 FLTICBZTVSEPBT-UHFFFAOYSA-N 483.468 3.186 0 40 JGAB COc1ccccc1Nc1nc(N)nc(CSc2nnc([C@@H]3COc4ccccc4O3)o2)n1 9866690 OTBQYMSGAOCEAI-INIZCTEOSA-N 465.495 3.394 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1ccccc12 9925741 WBFCQEOLAAKJNE-QHCPKHFHSA-N 452.536 3.176 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)c1 9963753 YDFXIELTOARGHN-JOCHJYFZSA-N 492.617 3.315 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 10541934 YALJLDMPYPXVEZ-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691901 OWWNNXHSIVGSAI-UHFFFAOYSA-N 451.416 3.467 0 40 JGAB CC(C)Sc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12520077 BNMATBJUXOVZBN-UHFFFAOYSA-N 472.636 3.211 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(Cl)cc1 12558966 RHOIOWJXSQXYAV-IBGZPJMESA-N 467.378 3.399 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccc(C)cc3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701314 MBGGVMSETUTUCL-SFHVURJKSA-N 492.580 3.146 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 12794490 LQTKFTDCDKGYHO-HHHXNRCGSA-N 463.578 3.420 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)CC2)cc1 12796125 ZETMLXYYRAFHRJ-HSZRJFAPSA-N 477.602 3.044 0 40 JGAB COc1cc2c(c3oc(=O)c(CCC(=O)NCCNC(=O)c4ccncc4)c(C)c13)CCC(C)(C)O2 12898538 OQFQZAPOYNWEQO-UHFFFAOYSA-N 493.560 3.087 0 40 JGAB biogenic COc1cc(NC(=O)COc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc(OC)c1OC 12900044 XEQNXPOYWCMLAU-UHFFFAOYSA-N 453.495 3.166 0 40 JGAB biogenic O=C(/C=C/c1ccc(Br)o1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 13037767 RCAXGISALWYXTB-TUPIDYKKSA-N 458.312 3.500 0 40 JGAB COc1cc(C(=O)N[C@H](C)C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc(OC)c1OC 13074042 FNMILQQQDPGJJW-OAHLLOKOSA-N 460.527 3.256 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCCCC1 13096660 RVIWXJYUOFSVQS-UHFFFAOYSA-N 473.595 3.349 0 40 JGAB COc1ccc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 13146442 GHEAYZYCJJNKGN-UHFFFAOYSA-N 468.959 3.167 0 40 JGAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 13574358 LNLISTUBZKTRHC-KKPNIWNPSA-N 460.509 3.069 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1OC 13674373 BHSLMSGCHIAOSK-UHFFFAOYSA-N 489.638 3.281 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13678640 FGSXQWJPJILKKM-CQSZACIVSA-N 470.378 3.273 0 40 JGAB CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O 14624727 DUYHGAPJNBUILH-UHFFFAOYSA-N 477.521 3.020 0 40 JGAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 15913696 UYNVVPLUSLVGLU-NRFANRHFSA-N 470.547 3.417 0 40 JGAB Cc1ccc(/C=C2/SC(=O)N(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1 16036754 XEPJIXRLJNTPPY-FLLPAOQRSA-N 463.559 3.229 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)S(C)(=O)=O)cc1 19925858 GESZUHTZNOVMQN-UHFFFAOYSA-N 473.624 3.437 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)ccc1OC 20025078 NTASUMHUOHDARH-HNNXBMFYSA-N 450.557 3.234 0 40 JGAB CSc1nc(N[C@@H](C)CO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20437065 ISXPAXYHQVPDCV-LBPRGKRZSA-N 475.640 3.442 0 40 JGAB CC(C)(C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl 21938592 UZDLFTUUAYYBJH-FQEVSTJZSA-N 454.958 3.193 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)NC[C@H](c3cccs3)N3CCOCC3)[nH]c(=O)c2c1C 22465119 NUDKZYPPZSAFQD-HZPDHXFCSA-N 492.692 3.474 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c(C)n1C 22832221 HWXLHBLBNLQBKT-UHFFFAOYSA-N 451.504 3.243 0 40 JGAB O=C(CN1CCN(CCC(=O)Nc2ccc(Br)cc2F)CC1)Nc1ccc(F)cc1 22931425 BZJSZHSOIQBYBO-UHFFFAOYSA-N 481.341 3.312 0 40 JGAB C=Cc1ccc(Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)cc1 23126043 FUVONVYZQAQLIZ-UHFFFAOYSA-N 459.550 3.296 0 40 JGAB Cc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 23658708 ZRMSMTBHBSSNHQ-UHFFFAOYSA-N 458.561 3.339 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCN(c2ccc(F)cc2)CC1 24607077 VOIGSCBKPNREQK-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc([C@@H]3COc4ccccc4O3)n1C)CC2 27186701 AMKYYQNLVSMKEM-NRFANRHFSA-N 482.562 3.022 0 40 JGAB COc1ccc(CSc2nnc(Nc3ccc4c(c3)OCCCO4)c(=O)n2C)cc1OC 28539059 SZWUTFPUDNWTLC-UHFFFAOYSA-N 456.524 3.390 0 40 JGAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(c4nnnn4-c4ccccc4)CC3)c2c1C 30520665 SOTAERYMOZWNCV-UHFFFAOYSA-N 475.626 3.206 0 40 JGAB COc1ccc(N(CCC(=O)NC2CCN(C(C)=O)CC2)S(=O)(=O)c2ccc(C)cc2C)cc1 32740455 CSINWTCXSWCWKN-UHFFFAOYSA-N 487.622 3.025 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 33431609 LTCYRKQEHKEJTH-UHFFFAOYSA-N 488.347 3.387 0 40 JGAB CN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(F)(F)F)cc1 35442477 RPUNISRVZKMISA-XJUOHMSHSA-N 474.527 3.497 0 40 JGAB biogenic,in-vitro C[C@H]1C[C@H](C)CN(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)C1 44845928 AIOYRVPMIDUZJK-ROUUACIJSA-N 459.587 3.486 0 40 JGAB CCN(CCc1ccccn1)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 48325680 SNAFXOHSNUGNLU-UHFFFAOYSA-N 453.351 3.188 0 40 JGAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@H](C)N1CCN(c2ccccc2OC)CC1 57058766 OSOANHZMWCYXNG-KRWDZBQOSA-N 450.539 3.421 0 40 JGAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCCCc5ccccc5)nc34)n2)cc1 57503653 PNTSWLHXSGIEKP-UHFFFAOYSA-N 468.517 3.270 0 40 JGAB CC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2cc(C)ccc2C)CC1 57671668 ORJFSWCSNFGGLE-QFIPXVFZSA-N 468.627 3.303 0 40 JGAB C[C@@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccccc1 104571058 SGAJXODQSFLBBT-JPYJTQIMSA-N 456.498 3.315 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 113937636 BHLHBMGCHJIACR-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1C(F)(F)F 138887484 IYSPHXKMEFWNNM-CYBMUJFWSA-N 483.830 3.034 0 40 JGAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 222879963 KLLUFWRQRZRFNL-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224132094 YWNDHRZLVXJGRS-INIZCTEOSA-N 454.976 3.397 0 40 JGAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224328061 YBVWBLLSUUWQOH-OAQYLSRUSA-N 466.987 3.477 0 40 JGAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 224366221 XBVQFZCUQAZQRZ-UHFFFAOYSA-N 495.439 3.495 0 40 JGAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOCc1ccccc1)CN2S(=O)(=O)c1ccccc1 224496132 MMLNXEMMCDUWPH-DEOSSOPVSA-N 466.559 3.284 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 225254068 YZTBPAHRMLFKLK-HXUWFJFHSA-N 470.522 3.362 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4cc(OC)ccc43)CC2)cc1 225500560 IGWHJIAVDMIGMO-QHCPKHFHSA-N 458.580 3.298 0 40 JGAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21 225691872 BOINZWFZEAJRBB-UHFFFAOYSA-N 495.648 3.448 0 40 JGAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 225755219 DMOLLGOSZJTZJC-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 257305411 SPWNTRAMCHFHKB-OHQXTMKLSA-N 477.561 3.459 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1 260728369 ARSPESRFFDXAQZ-NRFANRHFSA-N 499.633 3.290 0 40 JGAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260751162 PTFYWVBCPKTGJJ-OAQYLSRUSA-N 473.639 3.483 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260858462 AFZQUVXVVINGQT-PMACEKPBSA-N 459.612 3.093 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@H]21 408644250 SFLFDAMAPNUWEN-LCSKGXRCSA-N 462.477 3.486 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1 408663762 ORXYFLNYSVPIQH-IPHXSNPTSA-N 478.501 3.194 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 409353382 JXSBRTSZSLRPJT-UHFFFAOYSA-N 477.949 3.206 0 40 JGAB CCOc1cc(C(=O)NCCCc2nc(C(C)C)no2)ccc1OCC(=O)N1CCCCC1 514467629 RDFRYOVWRBWOCB-UHFFFAOYSA-N 458.559 3.346 0 40 JGAB C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC(=O)[C@]5(O)C[C@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 524729536 XRTVQZVQFIZUBV-SGBNHOTJSA-N 462.627 3.059 0 40 JGAB biogenic CC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@@](O)(COc2ccccc2)C1 585280325 MPBVQKDRWQYSRU-NDEPHWFRSA-N 481.637 3.026 0 40 JGAB O=C(O)COc1ccccc1CN1CC[C@H]2NC(=O)COc3ccccc3CC=CC[C@H]2C1 2037818660 HJSGWDRZKTZZRJ-RBBKRZOGSA-N 450.535 3.038 0 40 JGAB O=C(CCCn1c(C(F)(F)F)nc2ccccc21)NC[C@]1(O)CCCN(c2ccccn2)C1 2037880009 JLZNJQJPEXAGHB-JOCHJYFZSA-N 461.488 3.378 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)n2)c(OC)c1 1339572 FZKNWACTOPRRTK-UHFFFAOYSA-N 476.468 3.387 0 40 JGAB CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1 6148948 YEEWYCFOOGTBBE-QHCPKHFHSA-N 458.522 3.113 0 40 JGAB O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NCC(F)(F)F 8825508 PBYWEWJYWGQKOF-UHFFFAOYSA-N 499.294 3.307 0 40 JGAB Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 9223610 NNAQTZMJLNHHHQ-SFHVURJKSA-N 478.940 3.287 0 40 JGAB COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9244853 BHEKIZOBJIAPGO-UHFFFAOYSA-N 454.664 3.076 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)c3ccccc3)C2=O)cc1OC 9257018 MQPBSXLQXHOPMV-MHZLTWQESA-N 487.512 3.341 0 40 JGAB CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccncc1 9540871 YNNNDLFEZAPGTF-JOCHJYFZSA-N 491.544 3.069 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)NCc1ccc(OC)cc1 9616641 RYNBLCAKFBFVBA-UHFFFAOYSA-N 453.568 3.205 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 9634509 WXQLOGJIKAKGJE-UHFFFAOYSA-N 493.541 3.408 0 40 JGAB CC(C)[C@@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1cccs1 9666027 ZUQPUBAEFZERJS-OAQYLSRUSA-N 477.608 3.344 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713532 YPIPLYJVGUKYME-IVCQMTBJSA-N 478.574 3.478 0 40 JGAB Cc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9713732 BRCRPXSHMPVRGA-UHFFFAOYSA-N 457.534 3.470 0 40 JGAB Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Br)cc4)cn(C)c3c2=O)cc1 9820750 KKBOMKWTHMKABT-UHFFFAOYSA-N 453.296 3.341 0 40 JGAB C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 9883214 RSIZFRTXBHGXEM-LJQANCHMSA-N 486.615 3.158 0 40 JGAB CCOc1cc([C@H]2NC(=S)N(c3ccc4c(c3)OCCO4)C(C)=C2C(=O)OC)ccc1O 10353845 RCMDFAYKZWHOJC-OAQYLSRUSA-N 456.520 3.445 0 40 JGAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 11203996 JFIJNMHTFFVYEP-UHFFFAOYSA-N 451.552 3.321 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11762761 MPZWBZAWEWIZLI-UHFFFAOYSA-N 456.593 3.009 0 40 JGAB CSc1nnc(Cn2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)COC(C)(C)C4)o1 12390132 HGEQYHHSKQHISO-UHFFFAOYSA-N 470.576 3.278 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12525897 JBRKUMMPXOYIOI-UHFFFAOYSA-N 475.567 3.467 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cncn3-c3ccccc3)CC2)c1C 12730413 UYPMAFIAXWRATG-UHFFFAOYSA-N 452.580 3.253 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](c1ccccc1)c1nccn1C 12733951 MNRTYQJEZVUAKR-JOCHJYFZSA-N 452.580 3.423 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc3c(c2)CCC3)NC(=O)N[C@H]1c1ccc(C)o1 12741063 ALTWODKAEJMJLI-DEOSSOPVSA-N 480.517 3.454 0 40 JGAB COC(=O)Cn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 12762298 BREBLXFRCDNNMM-INIZCTEOSA-N 465.575 3.418 0 40 JGAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)NC(=O)N[C@H]1C 12798882 HTKOBXXZXBTIDC-AWEZNQCLSA-N 480.546 3.005 0 40 JGAB Cc1nc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nn1-c1ccc(Cl)cc1 12914992 ZYJYRPBLYCTTLV-UHFFFAOYSA-N 473.364 3.279 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(Br)cc1Br 12975539 KVKWLLWFDAVCGI-UHFFFAOYSA-N 481.144 3.486 0 40 JGAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2N1 13022471 RZKNDMKGYRIEML-HNNXBMFYSA-N 486.352 3.091 0 40 JGAB O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2)CC1 13074127 DYAAUHZNDJLDKL-UHFFFAOYSA-N 455.502 3.113 0 40 JGAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 13109264 JDGXDARIIQRTTA-CRAIPNDOSA-N 460.460 3.124 0 40 JGAB O=C(c1ccccc1)N1CCN(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1 13128893 FKBDSHOELOFDLL-UHFFFAOYSA-N 482.584 3.178 0 40 JGAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1 13148754 GDTJBWLYKDCFBJ-IAGOWNOFSA-N 455.536 3.166 0 40 JGAB CC(C)c1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13501952 FIQPMJMMUQBXDM-IBGZPJMESA-N 458.584 3.314 0 40 JGAB CC(C)c1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13501953 FIQPMJMMUQBXDM-LJQANCHMSA-N 458.584 3.314 0 40 JGAB O=C(CSc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1)NCc1ccc2c(c1)OCO2 13578764 CTVDYTONDIHRAF-MOPGFXCFSA-N 468.531 3.429 0 40 JGAB Cc1cc(C(=O)COC(=O)C2(O)CCCCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 14146904 UVLSHTSIDUORQZ-UHFFFAOYSA-N 465.550 3.313 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N2CCCC2)cc1 14184744 OOORRPKCMINHIJ-YKSBVNFPSA-N 489.613 3.188 0 40 JGAB CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)([C@H]1C(=O)N(c2ccccc2)N=C1C)C(F)(F)F 15218879 JRGLSQSBYZGBOU-UTKZUKDTSA-N 465.403 3.459 0 40 JGAB CC(C)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 16084232 QISBBNCZHHYLIE-GFCCVEGCSA-N 489.251 3.045 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1C 16145569 FUZQZIQZXVTCPN-UHFFFAOYSA-N 451.932 3.144 0 40 JGAB COc1ccc(CNC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 16953761 PWIBDHHCBVWFHJ-UHFFFAOYSA-N 451.957 3.465 0 40 JGAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CC)cc1 17269622 CNTOZVALSKBBGY-UHFFFAOYSA-N 465.597 3.328 0 40 JGAB CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 17847847 QZLHTRMKYQFVBJ-UHFFFAOYSA-N 486.512 3.406 0 40 JGAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1 19825374 KZEMVNJGBFKCOO-UHFFFAOYSA-N 494.661 3.444 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 20239745 AYSPTXQZNZUPKG-QHCPKHFHSA-N 453.564 3.375 0 40 JGAB O=C(COCc1cc(-c2ccc(F)cc2)on1)NCCCN1CCN(c2ccc(F)cc2)CC1 20478969 XFOCABBDXOJWMB-UHFFFAOYSA-N 470.520 3.465 0 40 JGAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22249352 MPIYNXOAXBHMHZ-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3ccccc3s2)CC1 22376418 ICKXEVCBJOARIH-UHFFFAOYSA-N 459.549 3.122 0 40 JGAB Cc1nn(C)cc1[C@H]1[C@H](C(=O)Nc2ccccc2)C(=O)C[C@@](C)(O)[C@@H]1C(=O)Nc1ccccc1 22568011 RJSKIOMTTOVWKD-DUOVIKOCSA-N 460.534 3.046 0 40 JGAB CCN1C[C@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)Oc2ccccc21 24190340 HXBQBSWLAJGKKO-QFIPXVFZSA-N 485.650 3.450 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCCC1 26114866 JHNSMNCKZUKVRV-UHFFFAOYSA-N 463.600 3.295 0 40 JGAB COc1cc2ncn(CCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(=O)c2cc1OC 32091021 BRVFAMOSIVPGST-UHFFFAOYSA-N 491.375 3.459 0 40 JGAB Cn1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(-c2ccc3c(c2)OCCCO3)n1 32719110 TYVGWFBVXPSADA-UHFFFAOYSA-N 475.501 3.482 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)CC2=O)c1C 32808570 DVTXJSQRPZOEMN-NRFANRHFSA-N 481.618 3.420 0 40 JGAB O=c1n(Cc2cccc(NS(=O)(=O)c3cccc(Br)c3)c2)nc2ccccn12 32926250 HMOTWILDRKLAGW-UHFFFAOYSA-N 459.325 3.108 0 40 JGAB COc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1 33301977 DFROVHQNJMWVJZ-UHFFFAOYSA-N 467.595 3.350 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 35351395 DTWIJPNIGQKFSZ-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB Cc1ccc2c(c1)[C@@]1(N[C@@H](Cc3c[nH]c4ccc(O)cc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 35365997 DNLOATWUMHBQPK-JLMYGFKKSA-N 492.535 3.350 0 40 JGAB biogenic Cc1cccc(NC(=O)CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1C 35489010 LFNXHJJZVADQDY-DEOSSOPVSA-N 488.588 3.020 0 40 JGAB c1ccc(-n2ncc(CN3CCC[C@H](c4ccn(Cc5cnn(-c6ccccc6)n5)n4)C3)n2)cc1 40158886 FFQUBPXXPBEBOL-NRFANRHFSA-N 465.565 3.472 0 40 JGAB CCC(CC)C(=O)Nc1cc(S(=O)(=O)CC)ccc1OCc1cc(=O)n2oc(C)cc2n1 41077200 GXHVOCPDFBFBNC-UHFFFAOYSA-N 461.540 3.343 0 40 JGAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)nc23)c(C)c1 49009169 HIBVACHUFCDVCX-UHFFFAOYSA-N 474.590 3.008 0 40 JGAB CC(C)CN1C(=O)N(CC(C)C)C(=O)C2(Cc3c(Cl)cccc3N3CCN(C)C[C@@H]32)C1=O 57120929 PFWDFFCUTFIMNJ-HXUWFJFHSA-N 461.006 3.106 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67689654 NSHLISCHGHODAL-QHCPKHFHSA-N 482.968 3.146 0 40 JGAB NC(=O)c1c(NC(=O)CCN2CCC[C@H](C(=O)NC3CCCCC3)C2)sc2c1CCCC2 84543959 FQMDNTPFZPTNLS-INIZCTEOSA-N 460.644 3.215 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 100750004 YGHMMPCQGXMSSQ-XPUPLBFISA-N 457.482 3.292 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 101166546 WYYXNWXNHNQWST-IAGOWNOFSA-N 476.718 3.343 0 40 JGAB O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1 103085856 YUWZFCHSBDVHMO-QLBJFCOMSA-N 496.502 3.497 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1OC 109015959 ITSZYBMYWAUAKC-UHFFFAOYSA-N 457.531 3.149 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223061815 SSGGPSBUKPXMQL-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223134856 UPLBVXQMVUKMPU-FQEVSTJZSA-N 499.633 3.253 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccccc2)cc1 223719431 VLIGBDLMKSXHMO-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB CCc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 223987983 HMSZCENREYYXQA-UHFFFAOYSA-N 496.585 3.411 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224150780 QTKZKVPFIJWPNE-NRFANRHFSA-N 459.612 3.013 0 40 JGAB COc1ccccc1OCCNC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 224567873 CMRRMUIRGOGNGZ-UHFFFAOYSA-N 464.543 3.429 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225169445 ORWCKJIMDKUQDE-YUXAGFNASA-N 483.584 3.333 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2C)cc1S(=O)(=O)N1CCCCC1 225540616 OIWOGOQQBRYLKY-UHFFFAOYSA-N 468.597 3.296 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225541131 DVURYPTZNTZBSK-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 225723987 FVRZRBOBBZFGFX-UHFFFAOYSA-N 495.648 3.448 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1 225815052 QDDKUCNPJHALMR-UHFFFAOYSA-N 488.591 3.470 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1 248342215 XTTCLIVISRVZBY-IPRDPGLQSA-N 451.910 3.088 0 40 JGAB CC1(C(=O)N2CCO[C@@H](C(=O)Nc3ccc4nccnc4c3)C2)CCN(Cc2ccccc2)CC1 257328721 XGVRSWUOTMEHNH-XMMPIXPASA-N 473.577 3.098 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260933519 HZSLNPOLDMZPOY-CTNGQTDRSA-N 489.638 3.183 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(OC)c3)CC2=O)cc1 408652404 CMRUSUODCUIUFY-GOSISDBHSA-N 468.506 3.187 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408652572 DJFIWPNABIISCA-GEQRKYNNSA-N 488.540 3.498 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408666037 SBJCOCSKBVRZJR-BSWISCRUSA-N 490.512 3.194 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671462 YDSIQXITTJCGSK-YJPCQTTLSA-N 454.567 3.349 0 40 JGAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409204932 DLYNVGBOHNLWGD-AWQFTUOYSA-N 486.502 3.159 0 40 JGAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409346461 OGIQEMXQNVRFHK-UHFFFAOYSA-N 467.595 3.327 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C[C@@](O)(COc2ccccc2)C1 585279609 DMROWJPDURESKF-SANMLTNESA-N 499.011 3.090 0 40 JGAB Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 2146449 XYRQBFYADAIKQV-UHFFFAOYSA-N 469.028 3.333 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1OC 2629970 GLJHSXKZRBOHHQ-FQEVSTJZSA-N 480.290 3.011 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc2c(c1)OCCO2 3303645 QPKPCNXYPPOHSX-UHFFFAOYSA-N 494.525 3.005 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)c1 3421443 JWGNQTBZUTWMMQ-OAQYLSRUSA-N 450.322 3.128 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6134330 HPOIATXBXFCWPO-GOSISDBHSA-N 471.608 3.436 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nnnn1-c1cccc(C)c1 8825642 QGCKLTATCVNXSB-UHFFFAOYSA-N 498.609 3.336 0 40 JGAB O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 8883746 IIOOMRDCMLYMIR-UHFFFAOYSA-N 465.473 3.311 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 8901690 SHBYQKQKZGPTPM-QGZVFWFLSA-N 488.566 3.200 0 40 JGAB O=C(O)c1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)cc1 9048817 QQUYEETXPYNUEH-UHFFFAOYSA-N 461.540 3.154 0 40 JGAB Cc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)NC[C@@H]3COc4ccccc4O3)o2)c1 9222459 GOFFJXDZSUAWFO-MRXNPFEDSA-N 454.508 3.111 0 40 JGAB COc1cc2ccccc2cc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9509496 ZFHFYSHROGPFLH-UHFFFAOYSA-N 456.520 3.130 0 40 JGAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 9519026 YQZOPYDUKMFSEH-UHFFFAOYSA-N 480.366 3.118 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)c(Cl)c1 9539738 LJAXXMKZKXFGBF-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB Cc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1S(=O)(=O)N1CCOCC1 9631979 HGIODWLLAVHHQX-UHFFFAOYSA-N 471.531 3.096 0 40 JGAB Nn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 9639469 DJFLYUMSXSJZIP-UHFFFAOYSA-N 456.547 3.431 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 9779142 QIBIBXFVYDAODE-UHFFFAOYSA-N 494.548 3.492 0 40 JGAB Cc1nn(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c(C)c1S(=O)(=O)N1CCC(C)CC1 9836651 IHLHZCDIXLLHNN-NRFANRHFSA-N 476.643 3.401 0 40 JGAB Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(C[C@@H]4COc5ccccc5O4)c3C)nc2n1 9884715 GIXZOXYBAJGMNH-GOSISDBHSA-N 475.505 3.039 0 40 JGAB CCCN(CCC)C(=O)CSC(Nc1ccc(OCC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974352 QMCXUIXKQOYVSE-UHFFFAOYSA-N 476.599 3.141 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1cc(Cl)cc(Cl)c1 10300487 UIBYHLOPTCWAFZ-UHFFFAOYSA-N 473.378 3.365 0 40 JGAB COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1nccn1C 12602015 PFDGLUSIQYRAHN-DEOSSOPVSA-N 496.633 3.352 0 40 JGAB NS(=O)(=O)c1ccc(OCCSc2nnc(N3CCCCC3)n2-c2ccccc2)cc1 12632084 UFTGBYRUEHQVTQ-UHFFFAOYSA-N 459.597 3.076 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 12661153 TYKREIIZYPHFMG-QRVBRYPASA-N 470.591 3.488 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)Cc1cccc(S(=O)(=O)N(C)C)c1 12697940 LTHBXZNSIIWCTD-UHFFFAOYSA-N 454.390 3.078 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)cc1 13097332 GQTAEMQPGVCUMM-UHFFFAOYSA-N 492.601 3.192 0 40 JGAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507207 CVBROBPQSYSSFS-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2 14017186 AKYUHJKGZQMGLD-HNNXBMFYSA-N 462.593 3.453 0 40 JGAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14240745 PKDPPHYSAUJAIK-SANMLTNESA-N 493.629 3.056 0 40 JGAB COc1ccc([C@@H]2O[C@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 15085355 WPGWMDADSLYSLV-MYYSRTQBSA-N 461.518 3.231 0 40 JGAB COc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 15614421 FEXCFLDQKAAASN-OALUTQOASA-N 499.633 3.419 0 40 JGAB CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 15781480 MAMCVJISJGQGMZ-UHFFFAOYSA-N 459.387 3.352 0 40 JGAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccc1Cl 19863150 UFPLAOCJJCNANU-OAHLLOKOSA-N 468.934 3.446 0 40 JGAB COc1cc(OC)c(OC)cc1CN1CCN(C(=O)COc2ccc(Br)cc2)CC1 19889385 KBSYUAFNKVOQBQ-UHFFFAOYSA-N 479.371 3.198 0 40 JGAB CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCC(N)=O 22110142 MVDMQJAOHLFFQC-UHFFFAOYSA-N 478.372 3.377 0 40 JGAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc(I)cc1 22347841 BMCXXOFIRCYRLL-SFHVURJKSA-N 484.359 3.251 0 40 JGAB O=C(c1cc2ncc(Br)cn2n1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22580063 FRPZOSMPIISOBY-UHFFFAOYSA-N 468.277 3.469 0 40 JGAB CCOc1cc(CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc(Br)c1OC 22791395 XXVKSNXITHCHJP-QZTJIDSGSA-N 482.463 3.479 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1CCN(Cc2ccsc2)CC1 22913088 HAMNHVQZWWWMRL-UHFFFAOYSA-N 455.365 3.417 0 40 JGAB CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1 22998483 VVHORPBEQKCGSI-UHFFFAOYSA-N 489.619 3.078 0 40 JGAB CCCCn1nc(C(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)ccc1=O 23158020 CNDSOJZCYWUTCZ-UHFFFAOYSA-N 474.514 3.244 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccc(Br)cc1 24200607 IYKZQOHKLWMWHX-INIZCTEOSA-N 487.306 3.020 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2c(C)cccc2C)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640079 KTDSHDOEPFEFJU-SJLPKXTDSA-N 459.593 3.026 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1c2ccccc2C[C@@H]1C 32896016 QEKFDHVYIXPTHG-IRXDYDNUSA-N 468.531 3.281 0 40 JGAB COc1ccc(C(=O)NC(=O)COC(=O)[C@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc1 32933360 IXVZXXGGTNSQRY-MRXNPFEDSA-N 485.846 3.231 0 40 JGAB Cc1ccc(C)c(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C 33015008 TXGVGIMPFHOXCI-LJQANCHMSA-N 486.556 3.377 0 40 JGAB Cn1ncc2c(=O)n(CCC(=O)Nc3cc(Cl)cc(Br)c3OC(F)F)cnc21 40040650 IVPRGTBQRBSLHE-UHFFFAOYSA-N 476.665 3.176 0 40 JGAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1c(F)cccc1Cl 44946940 YMTCMKVZEVOYIE-UHFFFAOYSA-N 450.941 3.116 0 40 JGAB CN(C[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)C1)C(=O)OC(C)(C)C 48309969 TWYMMXYAHPMJES-LJQANCHMSA-N 493.670 3.339 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2C/C=C/c1ccccc1 56952856 OHNJHMQZBVTCBR-VMPITWQZSA-N 490.995 3.112 0 40 JGAB Cc1cc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)c2C)ccc1Br 67322498 YSRCAGIVINTJSY-UHFFFAOYSA-N 486.326 3.320 0 40 JGAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)Cc2ccccc2)cc1 67896694 URRAVILQMVXSOF-YIXXDRMTSA-N 460.530 3.337 0 40 JGAB biogenic,in-vitro Cc1cccc(N2CCN(CCCNC(=O)[C@@H]3CCCN(C(=O)CCOc4ccccc4)C3)CC2)c1 68744554 KLDMUUUQFIDBBQ-RUZDIDTESA-N 492.664 3.331 0 40 JGAB CC(C)(C)NC[C@@H](O)c1ccc(O)c(Cc2cc([C@@H](O)CNC(C)(C)C)cc(CO)c2O)c1 77270672 YGTPUUFMIIQKAR-PKTZIBPZSA-N 460.615 3.024 0 40 JGAB in-vitro COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]3C2=O)cc1 101165984 WSONQEJZGIYKPN-DHIUTWEWSA-N 471.473 3.419 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)ccc1OC 222912438 MIVGLCHJYGFPQS-GFCCVEGCSA-N 453.358 3.347 0 40 JGAB Cc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223240929 PEHXJZCKFATEBD-CYBMUJFWSA-N 466.972 3.498 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(I)cc1 223354317 DNIKFOUWTGROQD-UHFFFAOYSA-N 488.347 3.121 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223857834 IDIUZXZQSPVQMD-GOSISDBHSA-N 477.602 3.098 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 224363129 DDUOFZYKGYCSBN-GOSISDBHSA-N 478.958 3.260 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1 225250246 RXIVOUDDUOHDMH-HXUWFJFHSA-N 468.531 3.090 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225276938 NFXMSMRAHXITHO-MRXNPFEDSA-N 452.960 3.151 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1 225397608 QCVKXLSXAXUTEY-SFHVURJKSA-N 454.932 3.319 0 40 JGAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 225437776 WKMCNWHAKXPNDS-SFTDATJTSA-N 487.666 3.390 0 40 JGAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225516323 VAGSSQSQRFKATR-MRXNPFEDSA-N 460.943 3.107 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)cc3)c2)cs1 226056479 JBUCCRORPWBOKU-UHFFFAOYSA-N 476.580 3.128 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)c2)n1 226058801 ZYMKMFHYWRJOQS-UHFFFAOYSA-N 481.361 3.311 0 40 JGAB C[C@@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@H]2C(=O)NC1CCCCC1 245230315 PCLFXUCTBIBBOH-HLSUJQSVSA-N 492.620 3.025 0 40 JGAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(OC)cc1 257326065 WVQQWQUFFWBLNK-UHFFFAOYSA-N 466.563 3.119 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl 408594216 PBXHODMWQGALAP-OAHLLOKOSA-N 486.421 3.326 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccco4)cc3)CC2=O)c(OC)c1 408646385 IUCDSGSQUPUBQS-QGZVFWFLSA-N 493.468 3.295 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)c1 408652849 DCZZPTSSSPUFGS-KDURUIRLSA-N 466.490 3.179 0 40 JGAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)ccc1O 408752145 GAGBPVXUUGRNME-JCAJYURWSA-N 484.961 3.166 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 408982171 ISRRQBSKZYJDTP-ZNQKWNQWSA-N 484.599 3.267 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(F)cc1 409135246 VXURVPYTQRJUEE-UHFFFAOYSA-N 469.538 3.203 0 40 JGAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2cccc(C(=O)OC(C)C)c2)c(=S)n1C 409160521 QVTADRZQOMCDME-UHFFFAOYSA-N 481.578 3.393 0 40 JGAB CCOc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409242947 WXTPAKRWPWKBEI-LFIBNONCSA-N 474.311 3.388 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1C 409389684 IIDDWIQAYFNVOI-UHFFFAOYSA-N 450.568 3.221 0 40 JGAB COc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c(OC)c1 2055785345 IGELUIDMVGRGQQ-CUBQBAPOSA-N 487.556 3.136 0 40 JGAB Cc1cc(C)c2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373033 SMIFPWWONOYWTP-UHFFFAOYSA-N 455.522 3.370 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)cc1 1397077 BPSCRFSSBPNZHL-UHFFFAOYSA-N 452.319 3.103 0 40 JGAB Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)cc(=O)oc2c1 2130335 RECFGSCXLBEPBT-KUHUBIRLSA-N 464.474 3.176 0 40 JGAB biogenic CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 2662113 MCFHFQFBSCJALT-UHFFFAOYSA-N 490.578 3.331 0 40 JGAB Cc1sc2nc(SCC(=O)NCCN3C(=O)CSC3=O)n(C3CCCC3)c(=O)c2c1C 3441923 NWMJBKGSSSBKGY-UHFFFAOYSA-N 480.637 3.094 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c(OC)c1 8973505 GSWSFYKFNAAQAK-UHFFFAOYSA-N 481.940 3.157 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc4ncccc34)C2)cc1 9184400 QZQPQGRODFEKTQ-QGZVFWFLSA-N 452.536 3.233 0 40 JGAB COc1cccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)c1 9335664 AMEFJSMPHKUVKR-FMIVXFBMSA-N 481.574 3.129 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc2sc3ccccc3n12 9492643 VJVHJHVUQGAFOY-UHFFFAOYSA-N 461.594 3.234 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1=O 9671941 SGOHLWRLMWXOJK-SFHVURJKSA-N 471.579 3.170 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)NCc2cccs2)c1 9717179 MOKUNWBBKGEWGY-UHFFFAOYSA-N 457.577 3.316 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9782379 DPDRETFTINSWFD-IBGZPJMESA-N 479.562 3.294 0 40 JGAB CCOc1cc(C(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)cc(OCC)c1OCC 9883880 CFSYCRKKWJVORZ-UHFFFAOYSA-N 472.538 3.411 0 40 JGAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n[nH]2)c1 12468528 JFTDLQAHHBPKSL-HZPDHXFCSA-N 470.551 3.141 0 40 JGAB COc1cc(Br)c([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1OC 12549552 PQRRIDJOBCVPJR-GOSISDBHSA-N 474.315 3.074 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 12592473 QMDSAXUEDKUWJK-XMMPIXPASA-N 454.530 3.189 0 40 JGAB O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12660163 WCCVTELGXHTSTQ-UHFFFAOYSA-N 472.350 3.359 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 12852505 CGTUMCRKKRAUQC-UHFFFAOYSA-N 455.580 3.342 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 13011949 YXIDRQFORRDQAE-GJZGRUSLSA-N 487.405 3.341 0 40 JGAB NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Cl)(c5ccccc54)[C@H]3C2=O)cc1 13635358 FIQYRQHUPCHSSU-YQORSWRPSA-N 464.930 3.081 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)C1=O 13987457 SENZWEWBMUNVEH-HHHXNRCGSA-N 481.512 3.196 0 40 JGAB COc1ccc(C(=O)O[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 14245230 ZZQSPEWFLMKJTR-QFIPXVFZSA-N 499.545 3.313 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1 14419667 VTJPXQRXNSQURT-UHFFFAOYSA-N 456.564 3.176 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccccc2Cl)c1 15642610 ZNZWPZHMVNACNF-UHFFFAOYSA-N 466.003 3.388 0 40 JGAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N[C@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 15894259 AXVILVMEOGQDNB-DWDYDMLRSA-N 459.546 3.069 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 16034855 FEZVIOIHIITMDI-KEZOAJOQSA-N 451.482 3.457 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860912 MEUGLVHQJQQKME-MRXNPFEDSA-N 450.944 3.292 0 40 JGAB COC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1ccc(Br)cn1)C(F)(F)F 19944235 ZYTTZCXGIQDYBK-INIZCTEOSA-N 462.222 3.126 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1OC 20005785 ZEBXJFJVTATZFR-PGRDOPGGSA-N 498.601 3.479 0 40 JGAB O=C(NCCc1cccc(F)c1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 21045476 PAMYURRAPINRIH-UHFFFAOYSA-N 481.593 3.305 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)c(C)c1 22010502 QBLUUMTXXQERNU-IBGZPJMESA-N 481.626 3.190 0 40 JGAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(Br)cc1 22249344 MHMUAWNGXAERDZ-UHFFFAOYSA-N 489.775 3.141 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)N4CCCCCC4)CC3)cs2)cc1 22788262 ANQALEFJBAENBC-UHFFFAOYSA-N 469.655 3.153 0 40 JGAB COc1ccc([C@@H](NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1 22915535 RZENMRFNCHBUSC-NDEPHWFRSA-N 473.573 3.447 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23393987 BCXSVMJIQPIWMC-QGZVFWFLSA-N 463.987 3.216 0 40 JGAB C[C@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)c1ccc(-n2cncn2)cc1 25401842 XSGYVMKDCIHWKC-SCLBCKFNSA-N 457.332 3.007 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)Cc3ccccc3)ccc2C)cc1 27769140 YEGZVUXRUSEQSA-UHFFFAOYSA-N 481.574 3.492 0 40 JGAB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1 29252333 KECHIWLKIDOGPG-AREMUKBSSA-N 473.573 3.344 0 40 JGAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 33292076 TXUGVTAFIPKAIE-HNNXBMFYSA-N 496.568 3.219 0 40 JGAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 36359229 MTZBDOIZZAXXBG-BSBODGDASA-N 451.498 3.322 0 40 JGAB CCOC(=O)N1CCC(NC(=O)CSc2nnc(NCCc3cccs3)s2)CC1 40018231 IVURSLJDJLHHLL-UHFFFAOYSA-N 455.631 3.083 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)cc1 44974220 RQNJJWUCCTZNDC-KRWDZBQOSA-N 451.910 3.269 0 40 JGAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 57493578 LTURKQPCKSPWDW-UHFFFAOYSA-N 467.478 3.071 0 40 JGAB COc1ccc(C(=O)O[C@@H](COc2ccccc2)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1 59488062 HZENFWUKLYCSPB-OAQYLSRUSA-N 480.542 3.381 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(c2ccccc2Cl)CC1 61695616 OVQPFIVOMQERCF-UHFFFAOYSA-N 479.806 3.322 0 40 JGAB COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5ccc6c(c5)OCO6)no4)ccc3c2=O)cc1 67341509 CCKWVJYCTXJHOJ-UHFFFAOYSA-N 456.414 3.133 0 40 JGAB CC1CCN(c2ccc(CNC(=O)NCCCN3CCN(Cc4ccccc4)CC3)cn2)CC1 84699992 MZFPNINYGDVORX-UHFFFAOYSA-N 464.658 3.325 0 40 JGAB COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CN2CCOCC2)c1 95115970 IWIBOERACQGWQI-NRFANRHFSA-N 458.356 3.468 0 40 JGAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cc3cc4c(cc3[nH]c2=O)OCCO4)CCO1 96117483 XZERLLXXMSJKRN-RNODOKPDSA-N 498.561 3.106 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@@H]2C(=O)N1c1ccc2c(c1)CCC2 101086235 ILQAEHWRLRLTEX-OALUTQOASA-N 493.321 3.481 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(=O)Nc4c2ccc(Cl)c4C)N2CCC[C@H]32)cc1 101342705 XHZAAVNLHZCGDE-ZVVFGRKBSA-N 451.910 3.088 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 208394611 LARAFWDZLUDLIQ-QCHPHUCNSA-N 475.545 3.429 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 216381066 UVXBFFDIFRTVNE-HXUWFJFHSA-N 464.584 3.382 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222482022 FOPZVHCOVLQYQD-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222626458 LJNOZWJJPGRBFO-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1 223280313 CQIURKNINOSGQK-AREMUKBSSA-N 460.574 3.376 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223540570 KAOJJVSGEBHDPS-SFHVURJKSA-N 480.030 3.440 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224824800 GXRMGSACDCATKB-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 224971432 NBGIOBFAMUJXNW-KRWDZBQOSA-N 461.584 3.487 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1ccc(OC)c(OC)c1 225699852 WAEIMIXGLMYCMA-FQEVSTJZSA-N 464.584 3.006 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225726395 NSKBGRGHASOKEO-HSZRJFAPSA-N 473.639 3.401 0 40 JGAB COc1ccccc1CN(C)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225787223 FKIFZMSSPIGFRF-UHFFFAOYSA-N 452.945 3.273 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 225846185 JRASGXFUIRMGFO-DEOSSOPVSA-N 492.553 3.327 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1OC 252346789 CREKLQNYVJDFPW-YFJHUXEUSA-N 481.508 3.454 0 40 JGAB COc1cc(-c2nc3sc(=Cc4cccc(Br)c4)c(=O)n3n2)cc(OC)c1OC 254874689 KOTIZBSWWDRRMW-UHFFFAOYSA-N 474.336 3.154 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260713512 DJCCAJFCRXUQQW-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cc3ccncc3)cc2)Oc2ccc(Cl)cc21 260850929 UDFWGFIYGNHLCG-OAQYLSRUSA-N 457.939 3.492 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 408654139 JRFYKBWPVRTBPK-CYBMUJFWSA-N 477.311 3.001 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 408656347 NJXFBTHQFLYEDK-KRWDZBQOSA-N 471.941 3.140 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)cc1Cl 408658868 RRYXMWNRSLPXRQ-LLVKDONJSA-N 484.723 3.322 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 409411533 IOUFWDQQANDKJS-UHFFFAOYSA-N 493.585 3.483 0 40 JGAB O=C(CCc1nc(O)c2c3c(sc2n1)CCC3)NCc1cccc(C(=O)NC[C@H]2CCCO2)c1 518727799 BWNBZLIEEBCKOX-QGZVFWFLSA-N 480.590 3.043 0 40 JGAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CN3CCOCC3)CC2)C(=O)N1 643580040 OSBLWSIRMIPWCS-DEOSSOPVSA-N 485.669 3.264 0 40 JGAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(C(=O)Nc3cccs3)CC[C@H]2CC1=O 1534609817 ZVJGLLJODONGQN-UFYCRDLUSA-N 481.659 3.281 0 40 JGAB COc1ccc(C(=O)[C@H](NCCC(=O)Nc2ccc(NC(C)=O)cc2)c2oc(C)cc(=O)c2O)cc1 1547138482 BCELREFRGRGEJR-QHCPKHFHSA-N 493.516 3.163 0 40 JGAB biogenic COc1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCOCC2)n1 847757 KTGIVGZOGAFALH-UHFFFAOYSA-N 453.343 3.332 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)CC2 2230155 DSAPQAATBSTRJC-UHFFFAOYSA-N 458.580 3.467 0 40 JGAB CN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)N(NC(=O)c2ccc(Cl)cc2)C1=S 2232505 YYFWYUKAURSUAK-HNNXBMFYSA-N 451.335 3.095 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1ccc2c(c1)OCCO2 2690996 QMHJYPVQYPQPMA-UHFFFAOYSA-N 494.500 3.383 0 40 JGAB O=C(NCCOc1cccc(C(F)(F)F)c1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 2691819 QSOUYFRPXOBZCU-MSOLQXFVSA-N 499.536 3.195 0 40 JGAB CCOC(=O)[C@@H]1CCCN(Cn2c(=S)oc3ccc(S(=O)(=O)N(CC)CC)cc32)C1 3230845 TYQWBLMLUFXHIO-OAHLLOKOSA-N 455.602 3.227 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1OC(F)F 3283694 YHXODQSDPRYICJ-UHFFFAOYSA-N 468.478 3.258 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4nc3C)n2N)c1 3446392 YWZRSMNVJXUWOA-UHFFFAOYSA-N 483.623 3.233 0 40 JGAB Cn1c(=O)c2c(nc3n(-c4ccccc4N)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O 6061874 MOKFOKQVXSIBLH-UHFFFAOYSA-N 455.305 3.232 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6632141 NQIZFEUKBZUNKE-OAQYLSRUSA-N 482.560 3.210 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccccc1 8603518 UOIKUZLNLATUJL-UHFFFAOYSA-N 462.483 3.202 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1 8709549 NJFYGKWHTDJXND-RLWLMLJZSA-N 465.550 3.311 0 40 JGAB CCCCCCNC(=O)CC[C@@H]1N=C(O)N(CC2(c3ccc(OC)cc3)CCOCC2)C1=O 8765496 KLLAGMUQPWFKEW-NRFANRHFSA-N 459.587 3.345 0 40 JGAB biogenic CN(Cc1ccccc1N1CCCC1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 8776101 SQCFOGIXSVFZSL-FQEVSTJZSA-N 459.587 3.485 0 40 JGAB COc1ccc(CCN[C@@H]2CC(=O)N(c3ccc(OC(F)(F)Cl)cc3)C2=O)cc1OC 8854765 FYOHAQQCFZOPDA-MRXNPFEDSA-N 454.857 3.336 0 40 JGAB COc1ccc(-c2nnc(S[C@H](C(=O)NC(N)=O)c3ccccc3)n2C[C@H]2CCCO2)cc1 9166747 BKBPKUBOLOXQMK-MOPGFXCFSA-N 467.551 3.161 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9190955 CKAVVMPICDJXGW-LJQANCHMSA-N 473.570 3.030 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263632 WSNJTNZRMVRRQO-UHFFFAOYSA-N 453.524 3.247 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)C1 9412372 YFXAOGQNHCTWKY-NVXWUHKLSA-N 464.971 3.330 0 40 JGAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c2Cl)cc1 9441813 IYQXPASFIRGQBT-LJQANCHMSA-N 496.029 3.030 0 40 JGAB Cc1ccc2c(COC(=O)[C@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@@H](C)O)cc(=O)oc2c1C 9465804 ORYZOSRHOXEIDP-MZNJEOGPSA-N 495.553 3.334 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 9549489 UJRCLMYPVUZBAO-RBBKRZOGSA-N 473.529 3.291 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1OC 9628127 WGGDHNKAQWAFKA-UHFFFAOYSA-N 455.492 3.000 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1cccc(C)c1C 9749966 RRQSSMTWNGZYNI-FQEVSTJZSA-N 475.586 3.439 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 9996026 KWSJFZJWYKAJFJ-KRWDZBQOSA-N 475.476 3.476 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1 10542038 ORZZMQZITIQSEV-UHFFFAOYSA-N 458.580 3.295 0 40 JGAB Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12481533 AVPLKVSERCUXRN-HFZDXXHNSA-N 487.560 3.398 0 40 JGAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 12550761 DMQQSFXKKPGHME-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12877934 UKGAFOKHYLYMSG-UHFFFAOYSA-N 459.474 3.476 0 40 JGAB Cc1nc(Cc2nnc(SCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)o2)cs1 13057576 MOFICMYMOGOFFJ-UHFFFAOYSA-N 464.594 3.113 0 40 JGAB CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1 13524364 IINIIGVWPRYCEX-OAQYLSRUSA-N 498.927 3.205 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C[C@H](NC(N)=O)c2ccccc2)c1 14306445 GMXLQJYGPBRFEW-NRFANRHFSA-N 452.536 3.250 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 15954329 IHPFWMUKTHBQSH-CCLHPLFOSA-N 484.593 3.093 0 40 JGAB biogenic CCOC(=O)[C@@H](C(C)=O)[C@@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 16682127 BETVIWZAMOLWSA-XLGIIRLISA-N 474.517 3.203 0 40 JGAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Oc3ccc(C=O)cc3OC)C2=O)cc1OC 16711939 MIMASHGCYVNFAC-GRSHGNNSSA-N 457.460 3.167 0 40 JGAB Cc1cc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc12 17847217 UMVDALZYDUGJPU-UHFFFAOYSA-N 455.605 3.310 0 40 JGAB COC(=O)c1sccc1NC(=O)CN1CCN(CCc2cccc(C(F)(F)F)c2)CC1 20366209 METOTXCZDFOBOC-UHFFFAOYSA-N 455.502 3.352 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 20456193 UDHVJFUZHZUUCZ-LJQANCHMSA-N 465.959 3.036 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cccc(CN2CCCC2=O)c1 21598130 JVNYYYOBMPIEPE-UHFFFAOYSA-N 473.595 3.491 0 40 JGAB O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 22185686 HSLBANNRUZALRD-UHFFFAOYSA-N 479.602 3.144 0 40 JGAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22200738 XDQHBHBBNZRFMP-UHFFFAOYSA-N 460.488 3.488 0 40 JGAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1cccc2ccccc12 22909028 PAMAZEOJEZGVCU-UHFFFAOYSA-N 478.618 3.338 0 40 JGAB COc1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 23079157 HFUXAGUYFKNOPX-SFHVURJKSA-N 474.579 3.283 0 40 JGAB COc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)c1 23125867 UFTKLPUHOARHCT-UHFFFAOYSA-N 462.462 3.230 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)CC2)c1C 24528742 QLRMLSVGMYWMPF-PMACEKPBSA-N 493.714 3.325 0 40 JGAB CCCn1c(C)cc(C(=O)COC(=O)C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)c1C 24683568 AKSHPTNOEXIRCJ-UHFFFAOYSA-N 474.554 3.134 0 40 JGAB COc1ccc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCCC3)c(=O)[nH]c2c1 26099672 ZQJZTEXORVNNFZ-UHFFFAOYSA-N 472.655 3.268 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2nnc3n2CCCCC3)cc1 32882478 QYFRRKUXSZVRFT-UHFFFAOYSA-N 483.594 3.110 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cn1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 32905259 IWJBXBBLLHWKSG-UHFFFAOYSA-N 499.420 3.264 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3cc(C)ccc3OC)n(C)c(=O)c1n2C 33287753 SLTAYSPNKUHVMM-UHFFFAOYSA-N 452.536 3.482 0 40 JGAB COc1cccc(CN2CCc3nc(SCC(=O)Nc4cc(OC)cc(OC)c4)nc(O)c3C2)c1 33331821 WBKBVNPMQHXQGE-UHFFFAOYSA-N 496.589 3.497 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)NCCSCc2ccccc2)Oc2ccc(Cl)cc21 38837143 GNWDOQKIXNVPPN-LJQANCHMSA-N 455.001 3.307 0 40 JGAB CCN(C(=O)CN(C1CC1)[C@H](C)c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 40149513 VELYNGNRRNZNEB-QGZVFWFLSA-N 496.011 3.399 0 40 JGAB COCc1nn2c(nnc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccccc1 40391220 ZOGHUPXZMXEYIQ-HXUWFJFHSA-N 455.474 3.121 0 40 JGAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)o1)N1CCN(c2ccccc2F)CC1 49448233 FUXZMRPPAWHUTK-UHFFFAOYSA-N 466.542 3.311 0 40 JGAB COc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3OC)cc2)cc1 67896669 FVSRMYASFCAOHE-ZEQKJWHPSA-N 476.529 3.417 0 40 JGAB biogenic,in-vitro COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)ccc1OCC(N)=O 96116173 XHNPKGJXYIXEDX-RCZVLFRGSA-N 486.480 3.197 0 40 JGAB biogenic CC(C)[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)N1C(=O)c2ccccc2C1=O 97212961 STGGUHRZYHMRKF-SSUIOBEFSA-N 477.542 3.160 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 101467380 WPAHAKNBAWAPON-AUMRAELSSA-N 474.513 3.355 0 40 JGAB CCC[C@H]1[C@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C(=O)[C@@H]2ON1c1ccccc1 102734061 BZRJBFDWPMQDDN-CGTJXYLNSA-N 486.546 3.498 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1Cl 108113688 ILDOIHAHLLOBAD-UHFFFAOYSA-N 468.959 3.405 0 40 JGAB Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(C)(=O)=O)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 211254094 OOVZTNHPHAOVLL-MKYLKIGJSA-N 496.633 3.228 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222381334 DWHLYGMYFUIFGK-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222790950 FSHCUPPLEZLDAF-QGZVFWFLSA-N 480.030 3.124 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222966899 ZVVWDGCWSKAXLY-NRFANRHFSA-N 473.639 3.403 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c1 223265663 VEAFWNSEFMMBDH-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 223519442 FNPRNGVVCPDFFW-UHFFFAOYSA-N 462.955 3.463 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2ccccc21 224265729 HPVYGJAOLYJNBQ-NRFANRHFSA-N 488.606 3.067 0 40 JGAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224323835 RLOJHHDKFJKASJ-UHFFFAOYSA-N 470.883 3.340 0 40 JGAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 224936276 KPESPJHRUIUDMY-LJQANCHMSA-N 460.552 3.423 0 40 JGAB COc1cc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c(OC)cc1Cl 225422480 SNXOPEXOIQKMAY-UHFFFAOYSA-N 495.048 3.362 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 225430626 SZJLDWOWNNGORE-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC(COc3ccc(Cl)cc3)(CC(N)=O)CC2)c1 257242098 IBCGLWBCGZWEBF-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB COc1ccccc1Cc1cc(C(=O)N2CCCC[C@H]2c2ccnc3c(C(N)=O)cnn23)ccn1 257333652 YCLYJEPHUQKLPI-NRFANRHFSA-N 470.533 3.190 0 40 JGAB CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260853980 CVVFVTIOKYFVKE-HSZRJFAPSA-N 489.638 3.185 0 40 JGAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 408585569 ZVLHBYKGVSFFSZ-UHFFFAOYSA-N 480.384 3.447 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1)NCc1ccccc1 408615398 PWJBZXNIDNMWOG-LJQANCHMSA-N 463.559 3.113 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408671958 UPKGDSGILQDKOW-DLQIGINHSA-N 488.540 3.498 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408672443 ZCPSENUOWVBLRW-SICNAJPFSA-N 465.333 3.307 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@H]1c1cccc(OC)c1 408868398 MJVVXCNWYHJUQK-CVGPFBNFSA-N 477.586 3.445 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409052722 HXMWHTBRFNSQKM-HCOVDNQSSA-O 458.538 3.418 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 409169086 OPFVVQSWRRHMDC-HXUWFJFHSA-N 481.578 3.460 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC 409243399 YHYLUAGTSYTXSK-DEDYPNTBSA-N 495.532 3.121 0 40 JGAB CNC(=O)C12CCCCN(C(=O)c3ccccc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574159 GDDRCEMUSBRSNC-UHFFFAOYSA-N 463.578 3.360 0 40 JGAB Cn1c(=O)c2cc3c(nc2n(C)c1=O)C[C@@H]1CC[C@@H]2[C@@H](CC[C@@]4(C)[C@@H]2CC[C@]4(C)O)[C@@]1(C)C3 1547138622 OJSUJFUQDHKNJP-OKYVEFHCSA-N 451.611 3.341 0 40 JGAB Cc1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)cc1 2037905396 ZEWKHOSUZZAIFL-SANMLTNESA-N 486.012 3.103 0 40 JGAB COc1ccc(CN2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)cc1 2037949725 VJKAGLGTWCHJPJ-PKTZIBPZSA-N 471.623 3.247 0 40 JGAB COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)C[C@@H](C)CC4 2296466 OQNUFTOQRWJZJU-LBPRGKRZSA-N 470.576 3.493 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 2628823 XWDKVIVESLVUOS-UHFFFAOYSA-N 473.576 3.014 0 40 JGAB COc1cc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(OC)cc1Cl 3449109 RMKICCVUGGVKGU-UHFFFAOYSA-N 463.943 3.157 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)/C(=C/c2sccc2C)N=C1SCC(=O)NC(N)=O 3500876 CPHSEABVCSCVKA-WQLSENKSSA-N 464.956 3.390 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2C)cc1 3579032 TZXGUXVBGMVGTE-UHFFFAOYSA-N 486.331 3.061 0 40 JGAB COc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 8747906 DJDHOLHHTAFABC-UHFFFAOYSA-N 487.862 3.203 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 8965905 QAOLRPWWQWKXSL-GCJKJVERSA-N 495.619 3.234 0 40 JGAB COc1cccc(-n2c(C)c(C)n3c4c(=O)n(CCCc5ccccc5)c(=O)n(C)c4nc23)c1 9149875 NFIVWJMZZIINFI-UHFFFAOYSA-N 457.534 3.397 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)c(C)c1 9382078 XPUKJZZKLVYRQR-UHFFFAOYSA-N 496.980 3.236 0 40 JGAB O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9514816 SGARDRWUHJPJIB-NRFANRHFSA-N 480.498 3.499 0 40 JGAB O=C(CNC(=O)c1cccc(F)c1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9549383 QPOGLZDFQDFQTM-UHFFFAOYSA-N 499.520 3.156 0 40 JGAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 9556421 BSFVOERALJXLNR-AEFFLSMTSA-N 456.296 3.055 0 40 JGAB Cc1cc(C)cc(OCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@@H]2CCCO2)c1 9582324 BXJVTNBRQSRMTR-FQEVSTJZSA-N 485.606 3.432 0 40 JGAB COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)o1 9639835 VFWRXZPNCKVUBW-UHFFFAOYSA-N 456.524 3.272 0 40 JGAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 9669367 RRHMVACZJJRECP-UHFFFAOYSA-N 464.595 3.072 0 40 JGAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9952965 RCRUWNIOZUZSEW-UHFFFAOYSA-N 464.551 3.138 0 40 JGAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCCC2 10186827 IKFIWFKSQGZEFA-UHFFFAOYSA-N 467.638 3.217 0 40 JGAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccc(Br)c3)CC2)cc1 10751717 JKBBJULMELOKBJ-UHFFFAOYSA-N 467.385 3.431 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NC1CCN(C(=O)c2ccco2)CC1 11530573 RFONWVZLPRTRLE-UHFFFAOYSA-N 485.537 3.183 0 40 JGAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2c(C(=O)OC)sc3ccccc23)cc1 12415194 JNEVFPGSVYDDMP-UHFFFAOYSA-N 462.549 3.346 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2nc3ccccc3s2)CC1 12592848 OOAUVYVJVQGCRU-KRWDZBQOSA-N 490.676 3.103 0 40 JGAB Cc1sc2ncn(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c(=O)c2c1C 12632948 GXUHLBCBMTZSKW-UHFFFAOYSA-N 468.604 3.192 0 40 JGAB CCCCOc1ccc(C2=N/C(=C/c3cc(OC)c(OCC(N)=O)c(OC)c3)C(=O)O2)cc1 12879204 FCRUKMUJGXEGGL-WOJGMQOQSA-N 454.479 3.091 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(C(=O)c2cccc3ccccc23)CC1 13009082 MWCMDJYXJIJYPZ-LJQANCHMSA-N 456.546 3.362 0 40 JGAB CSc1ccc(NC(=O)N2CCN(C(=O)[C@H](Cc3cc(C)ccc3C)NC(C)=O)CC2)cc1 13084745 YNQMVSHIGALYQF-QHCPKHFHSA-N 468.623 3.449 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1 13502944 FMACIZVNTUYCMQ-HSZRJFAPSA-N 491.679 3.447 0 40 JGAB CCOCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13506946 CUSSELIDDOJVRL-DEOSSOPVSA-N 485.581 3.073 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 13677683 WSCOKORXMQTLKX-MSOLQXFVSA-N 473.595 3.263 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13681284 CURQQRWYAJDLNX-QFIPXVFZSA-N 466.515 3.209 0 40 JGAB COc1cc(CNS(=O)(=O)c2ccc(CNC(C)=O)cc2)ccc1OCc1ccccc1 14202293 OIDCYPLASBRLLV-UHFFFAOYSA-N 454.548 3.389 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(COc2ccccc2)o1 14246491 YCOICYNWIIFGID-GOSISDBHSA-N 457.552 3.304 0 40 JGAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C)c1Cl 14401885 VKOMXWAMINXKFW-MRXNPFEDSA-N 452.960 3.384 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3coc(-c4cccs4)n3)cc2)C[C@H](C)O1 14710747 WFLUVFLLIYVZBF-GJZGRUSLSA-N 461.565 3.131 0 40 JGAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 15197161 DRLQUTOBRUVKRS-OAHLLOKOSA-N 485.027 3.409 0 40 JGAB COc1ccc(NC(=O)c2cc(=O)n(Cc3cccnc3)/c(=N/Cc3cccnc3)s2)cc1 15320048 DKUUEMXGKPCETO-PNHLSOANSA-N 459.531 3.110 0 40 JGAB O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(Cc1ccccc1)C3)N1CCc2ccccc21 15414210 WUYUZSLJDMASLR-UHFFFAOYSA-N 489.626 3.391 0 40 JGAB CCN(CC)C(=O)c1cccc(NC(=O)COC(=O)CSc2nc(C)cc(C)c2C#N)c1 15554464 DZOCSTLBTGOAIG-UHFFFAOYSA-N 454.552 3.326 0 40 JGAB COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)cc1OC 15732025 VFZCMFGCMJQOST-UHFFFAOYSA-N 459.509 3.009 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[C@@H](CNS(=O)(=O)c3ccc(C)cc3)C2)cc1 16310331 MREOSDSOLHKQFJ-WOJBJXKFSA-N 450.626 3.367 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccccc1 16682327 INWNAIXVPCDFOD-JCAJYURWSA-N 468.962 3.352 0 40 JGAB COc1cc(CN(C(=O)c2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 16806356 AYBVJMGSSWTZLM-QGZVFWFLSA-N 453.944 3.195 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(C(C)(C)C)ccc1O)n2C 17361166 ITRRZOUWLCRXGB-UHFFFAOYSA-N 458.584 3.398 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 19550026 DVHSSXLNRGSYTM-GGLGADRISA-N 490.487 3.059 0 40 JGAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19940973 VSZQUDALHDCWOJ-GJZUVCINSA-N 499.619 3.222 0 40 JGAB COC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22254208 DGZPIVVAQAVZDR-CQSZACIVSA-N 470.975 3.088 0 40 JGAB CN(C)S(=O)(=O)c1cccc(COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 22716496 BYTMKKKIPMCCBQ-UHFFFAOYSA-N 471.501 3.311 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)Nc1cccc(F)c1 22914028 ILWXAAKGBWTHFP-LJQANCHMSA-N 495.624 3.398 0 40 JGAB Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)NCC(C)(C)N1C[C@@H](C)O[C@H](C)C1 23185242 RCPSJZCJOQXNMN-QZTJIDSGSA-N 472.655 3.307 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23393989 BCXSVMJIQPIWMC-KRWDZBQOSA-N 463.987 3.216 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)OCC(=O)Nc3ccc(C)cc3Br)C2=O)cc1 23845641 OGWSWQASSSRDPV-JOCHJYFZSA-N 488.338 3.015 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610788 WAKOHXCJPZBABK-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1/C=C/c1ccccc1 27016892 KANLLFBYASCHRT-LRDPVTOVSA-N 490.581 3.481 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1Cl 30858647 WPEINKBQWNXKOW-CYBMUJFWSA-N 454.932 3.319 0 40 JGAB CC(=O)N[C@@H](CC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1Cl 32922300 XBMNFMWTMXJNBF-QHCPKHFHSA-N 487.000 3.219 0 40 JGAB CCC(=O)c1cc(Cl)ccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C 32945482 JNRWSGFMSHZFCE-UHFFFAOYSA-N 480.970 3.280 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n(C)c(=O)c1n2C 33141832 FTNVWBHYETYVCH-UHFFFAOYSA-N 498.561 3.190 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 35374979 ZZNVCFPYHQHOGD-WLVJIVCISA-N 460.509 3.069 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1=O 36408723 ULOSSPFKGPLYEX-LZLYRXPVSA-N 451.523 3.222 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3n(CCc4ccccc4)c(=O)c4ccccc4n3c2=O)c(C)c1 64580799 RMWHZAJTXFXPCC-UHFFFAOYSA-N 467.529 3.309 0 40 JGAB CCOc1ccc2nc(NC(=O)CNC(=O)[C@H]3c4ccccc4C(=O)N3C3CC3)sc2c1 69948234 IDCSTLYYOLBTCS-HXUWFJFHSA-N 450.520 3.109 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccc2c(c1)OCO2 71326936 CRMUAJSKECTNGZ-UHFFFAOYSA-N 497.507 3.197 0 40 JGAB COC(=O)c1nc(NC(=O)[C@@H](C)n2nnc3ccccc3c2=O)sc1CCc1ccccc1 80337316 WWQQKYZXXPJZRI-CQSZACIVSA-N 463.519 3.020 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 96437983 ZFLYNKFOXOVZEW-SFHVURJKSA-N 457.596 3.346 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H](C4=Cc5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O)Nc1ccc(Cl)cc1 138271328 SBGLIQTXHWBQOE-TZHGVKEKSA-N 487.990 3.227 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223212733 RVVCKXXDLCELFZ-IBGZPJMESA-N 483.993 3.107 0 40 JGAB COc1ccc(N(CCCC(=O)NCCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 224178961 VEWAGASMIAPWHK-UHFFFAOYSA-N 464.584 3.008 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224715892 FHCUBWRQBKPJOX-HXUWFJFHSA-N 459.612 3.013 0 40 JGAB O=C1CO[C@@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1c1ccc(F)cc1 257275837 NRDMKHRCIMKGOH-AREMUKBSSA-N 452.526 3.200 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1C 408556459 CUNPGOABSHAESK-FQEVSTJZSA-N 489.613 3.282 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 408695204 NJJVGSQVCDJPCT-UHFFFAOYSA-N 450.004 3.231 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 408701684 CMZURGRZFFZAOE-UHFFFAOYSA-N 475.586 3.217 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409059704 NKXAFDRABRZALY-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB COc1cc(CN(C)C[C@@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCC(C)CC1 585272749 MOIXZBRRXDVRLA-MHZLTWQESA-N 483.657 3.059 0 40 JGAB O=S(=O)(c1cccnc1)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 618257492 XRDCPDHOLYXFMS-UHFFFAOYSA-N 454.518 3.076 0 40 JGAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCN(C)C)Cc2ccccc21 643581388 PBUMMFQDFDPGQB-UHFFFAOYSA-N 451.615 3.011 0 40 JGAB O=C(c1cccc(Cl)n1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556755 ZYBUSQHPHCPPLE-NBGIEHNGSA-N 462.937 3.167 0 40 JGAB COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F 1857524202 UYQADNMBNQEQQG-UHFFFAOYSA-N 475.572 3.308 0 40 JGAB COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1 905486 GNTWJZLJFZWFCH-UHFFFAOYSA-N 453.929 3.134 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 916849 WKXXAZXQXJOCQX-UHFFFAOYSA-N 464.635 3.299 0 40 JGAB O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc(Br)cc2)CC1 2783474 ZNXAMDPFFGXAIW-UHFFFAOYSA-N 467.747 3.231 0 40 JGAB COc1ccc(/C=C2/N=C(SCC(=O)NC(N)=O)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 3448608 QLNLATNWDNIKBN-CXUHLZMHSA-N 474.926 3.029 0 40 JGAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1 3490539 YTYDVSSXKONLOL-GFCCVEGCSA-N 460.943 3.374 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC 4388634 OTHDYAZZMMEYNJ-JOCHJYFZSA-N 499.589 3.085 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NC[C@H]1CCCO1)OCO3 6445498 QMOXDEJAQUTZTQ-LJQANCHMSA-N 469.538 3.452 0 40 JGAB CCCNC(=O)[C@H](C)NC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8753758 BKNKVEVNFRFETM-KBPBESRZSA-N 458.609 3.304 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8901618 BVDLZIOMHAPQOU-FQEVSTJZSA-N 493.614 3.124 0 40 JGAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9048411 ASRMGPDMPRRNQX-UHFFFAOYSA-N 487.921 3.238 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccnc1Cl 9120274 SOGZNANCGZMOQK-UHFFFAOYSA-N 451.866 3.446 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c(=O)[nH]c1=O 9222427 CXDWWEDKHYUKSJ-UHFFFAOYSA-N 480.352 3.124 0 40 JGAB O=S(=O)(c1cccc(CSc2ncnc3c2cnn3-c2ccccc2)c1)N1CCOCC1 9498284 HQMQEHWCRJOMOM-UHFFFAOYSA-N 467.576 3.129 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c(C(=O)OC)c1C 9587235 FQZPPWZSCUQLPX-UHFFFAOYSA-N 457.407 3.027 0 40 JGAB CCCCn1c(N)c(N(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)[nH]c1=O 9711797 ITQUEHYPNPBEOU-UHFFFAOYSA-N 458.522 3.048 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccc(Cl)cc2)ccc1F 9748125 HVKIMLAHNOHYLU-IBGZPJMESA-N 496.004 3.153 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1 9779591 NSUHXGSCQIIHSD-LJQANCHMSA-N 454.527 3.178 0 40 JGAB CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)[nH]c2c1 10732640 ZIKGSLYELSUTMD-UHFFFAOYSA-N 460.581 3.477 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc4c(cc3Cl)OCCO4)C2=O)cc1 10930590 ZRRHZMJQHSGVLB-HSZRJFAPSA-N 457.914 3.469 0 40 JGAB CNC(=O)[C@@H]1CN(C(=O)CSc2nnc(Nc3cccc(F)c3)s2)c2ccccc2O1 11016587 IUOINMGOCYLIBQ-INIZCTEOSA-N 459.528 3.053 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(C)=O)c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1 11691395 JZYAUBSGMLNLQO-UHFFFAOYSA-N 498.586 3.395 0 40 JGAB O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 11695879 WNKCYHVPTQZDJH-KRWDZBQOSA-N 457.577 3.297 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 12552286 QTRKMMZTWXYTMG-RTBURBONSA-N 497.573 3.084 0 40 JGAB CCOC(=O)CCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccc(OCC)cc2)c1 12556922 CRLNSWTZUBWUKU-UHFFFAOYSA-N 450.513 3.177 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CCNC(=O)Cc3ccccc3C)C2=O)cc(OC)c1OC 12753395 JDYUQFDNAYGYHR-MOSHPQCFSA-N 470.547 3.416 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1 12798479 CRMWNEPOWBGCBS-UHFFFAOYSA-N 481.479 3.101 0 40 JGAB Cc1cccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CCCS4)c1 12887976 FSJUGRACYFOQGI-NSHDSACASA-N 460.606 3.469 0 40 JGAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 12983088 WRIRBPSIVHIQNF-UHFFFAOYSA-N 454.914 3.304 0 40 JGAB COc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13083736 LAOORRVBGGITMA-KRWDZBQOSA-N 474.521 3.012 0 40 JGAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13150832 SHFYFXBBUBHSER-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB Cc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCc1ccco1)C(C)C 13502793 ZHMYVDXRHKGPBF-DEOSSOPVSA-N 483.590 3.241 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nc(C)cs1 13629563 DIAKWRLKJIMKDM-ALKREAHSSA-N 496.630 3.161 0 40 JGAB COc1ccc(Br)cc1CN(C)CC(=O)N(C)CC(=O)Nc1ccc(F)cc1 14068845 GZPMPBZLKSIROC-UHFFFAOYSA-N 452.324 3.126 0 40 JGAB O=C(NCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC12CC3CC(CC(C3)C1)C2 15175598 OHHWRMHPGOXLBD-UHFFFAOYSA-N 496.608 3.251 0 40 JGAB COc1cc(OC)cc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1 16047819 PXPQHULFWJLPDS-UHFFFAOYSA-N 489.531 3.369 0 40 JGAB CCn1c(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)nc2cc(S(=O)(=O)N(C)C)ccc21 16797023 MSAHJSCBJNBKCN-OAHLLOKOSA-N 477.970 3.254 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1 19859679 MZXNJXVSMYFVGX-OAHLLOKOSA-N 450.944 3.307 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1C 20193817 DGTXKDGDEOFGFD-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 20219632 HAYBKNHNNFAJCN-QHCPKHFHSA-N 464.518 3.078 0 40 JGAB COc1ccc2c(C)c(CCC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 20622097 HWTHONVGDQFJNJ-UHFFFAOYSA-N 455.599 3.109 0 40 JGAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(c1ccccc1)c1ccccc1 22226889 DJPGSGBYTOMMDH-UHFFFAOYSA-N 464.587 3.198 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccccn3)c2=O)CC1 22697987 WSSPBDIOILPZHT-DEOSSOPVSA-N 480.540 3.308 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)[C@@H](c1cccs1)N1CCN(C)CC1 22875314 YDHCPPARWKBLFY-KDOFPFPSSA-N 458.447 3.166 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23797684 VCNPYQADFXUWLM-XYXUZSOXSA-N 484.936 3.025 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1 25357461 LTLVFYDVFWWDII-UHFFFAOYSA-N 498.454 3.081 0 40 JGAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(NC(=O)NC[C@@H]4CCCO4)cc3)ccc12 27849066 ZTJJNQXSAOMVFX-IBGZPJMESA-N 451.479 3.419 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 28210206 ZHHRQYJHDKNLJI-HXUWFJFHSA-N 488.562 3.279 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCC(c2nc3ccccc3[nH]2)CC1 30248537 DFMVHIAUQGLDEE-UHFFFAOYSA-N 458.609 3.358 0 40 JGAB COc1ccc(-c2cc(C(=O)Nc3c4c(c(OC)c5c3OCO5)CN(C)CC4)no2)cc1F 32124366 AILKXFMBNCAKNL-UHFFFAOYSA-N 455.442 3.467 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)C2(C(=O)NCc3cccc(NS(C)(=O)=O)c3)CCCC2)cc1C 37141925 HCGLNLAELAXSKH-UHFFFAOYSA-N 464.609 3.078 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 38324520 BHTRKEVKTKCXOH-FHXVBUJSSA-N 499.714 3.397 0 40 JGAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 40390451 NVSKQIPLSYFQCZ-GJZGRUSLSA-N 474.359 3.366 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 44850295 XIAZNWBJBVIVFX-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 52569877 AHLYEYGKUPFMEV-HSZRJFAPSA-N 458.534 3.202 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C[C@@H]3CCCO3)cc2c1 57615742 GJJTUOXFSYAIAC-QHCPKHFHSA-N 476.556 3.446 0 40 JGAB C[C@](NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)(C(N)=O)c1ccccc1 58168467 ZKPKGNSMRYAREA-OAHLLOKOSA-N 452.157 3.435 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286755 QAYKZFVHENKHBK-RUZDIDTESA-N 494.592 3.087 0 40 JGAB CCOC(=O)C[C@@H](c1oc(CO)cc(=O)c1O)c1cc2cc(C)ccc2n(CC(C)C)c1=O 71283830 OJCGYCTWRGDBLY-GOSISDBHSA-N 455.507 3.202 0 40 JGAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OCC(N)=O)cc2)cc1 85876897 CPQJBHWAAIAKDM-SFHVURJKSA-N 487.464 3.479 0 40 JGAB biogenic O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(CCSc2ccc(Cl)cc2)CC1 89793773 KXTILBQYMOWIPQ-UHFFFAOYSA-N 455.001 3.210 0 40 JGAB COc1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)c(OC)c1OC 96544269 VPJXNYOCKVTKLH-SFQUDFHCSA-N 460.483 3.318 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 100818594 ISLCBIFKGNHYLJ-LNLFQRSKSA-N 496.566 3.418 0 40 JGAB Clc1nc(I)nc2c1nc(I)n2[C@H]1CCCCO1 199185473 ZJXSASKNXFKIRT-RXMQYKEDSA-N 490.470 3.388 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222446855 SKNSQOKSBLFLCH-HSZRJFAPSA-N 473.639 3.256 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222578837 RQUOZWHSEIADGF-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222875234 GNKNLMSTPPUQNF-SFHVURJKSA-N 477.602 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1N1CCCC1=O 223606791 YQVJNYAIIOGDLU-UHFFFAOYSA-N 476.942 3.346 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223800713 PCZKYDRHVPWOEH-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224985915 YDMHJGRPJBXUTH-QZTJIDSGSA-N 480.030 3.438 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225098005 KYJRWYMEEQBZAZ-NRFANRHFSA-N 480.030 3.294 0 40 JGAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3 245230438 RMGBVVGIUKATAS-STAFBICMSA-N 479.602 3.261 0 40 JGAB O=C(O)COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 257230290 GBPIFCNPGSKXOQ-UHFFFAOYSA-N 480.561 3.294 0 40 JGAB O=C(C[C@H]1CN(C(=O)Cc2c[nH]c3ccccc23)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257257607 KQKCQXAOBWBFHP-CPJSRVTESA-N 479.552 3.395 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 260885913 ARTHRCMEFLVBHK-OAHLLOKOSA-N 470.975 3.015 0 40 JGAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c(C)c1 408576252 GANHMFUXHOZTOC-OFNKIYASSA-N 479.577 3.277 0 40 JGAB CCOCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC 408636724 UIASNQKVWWJMNZ-UHFFFAOYSA-N 454.976 3.082 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)N[C@@H](C)c4ccccc4)c3)C(=O)[C@H]12 408655465 CYPKGNWNPVSVLH-AEDCAOEMSA-N 458.514 3.422 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2F)cc1 409321234 SDNXRXIOUCRNFG-UHFFFAOYSA-N 456.495 3.375 0 40 JGAB O=S(=O)(NC1CC1)c1cccc(S(=O)(=O)N2CCC[C@H]2Cc2ccccc2Cl)c1 509804848 RQVMOJUEJKJWKR-KRWDZBQOSA-N 455.001 3.177 0 40 JGAB Cn1ccnc1COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1 585281201 GNFYRGSISJAPNR-UPVQGACJSA-N 457.958 3.029 0 40 JGAB CCCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NS(=O)(=O)c2ccc(CCN)cc2)cc1 1505840693 RGBLNVSZBUSGIX-QHCPKHFHSA-N 473.639 3.180 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 927852 AFWLRAOZLHILCZ-UHFFFAOYSA-N 497.559 3.178 0 40 JGAB COc1cc(CC(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc(OC)c1OC 3292595 NISFVWMKGPTNSD-UHFFFAOYSA-N 456.322 3.464 0 40 JGAB NC(=O)COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656044 ABWNNTKAFRKNJX-XMMPIXPASA-N 484.464 3.131 0 40 JGAB CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12 8583846 UZNOLMDZHNMHPX-UHFFFAOYSA-N 485.013 3.451 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1 8720716 HVAUNPKWJMYTFN-FQEVSTJZSA-N 479.606 3.254 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 8721273 ISGBTGWHDAJXIZ-UHFFFAOYSA-N 487.965 3.257 0 40 JGAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 9155066 HGFWFGZBKMQZGN-MUUNZHRXSA-N 495.539 3.282 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c2ccccc2O1 9207042 ZYTFOFMBVXVWHZ-OXJNMPFZSA-N 450.564 3.016 0 40 JGAB Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9302517 PTMPSAUXDUIAEH-UHFFFAOYSA-N 459.915 3.109 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(C)cc2)cc1 9356065 MMEYHHZQSMBWPD-UHFFFAOYSA-N 478.574 3.328 0 40 JGAB Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)Nc3ccc(Cl)cn3)[nH]c(=O)c2c1C 9587825 CXGFKXDIUQXRNT-LLVKDONJSA-N 466.972 3.453 0 40 JGAB COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)c1 9602998 VLHMXRAVLOLMKI-UHFFFAOYSA-N 469.544 3.349 0 40 JGAB C[C@@H]1CCCCN1CCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12 9831330 ZXGYQCVRHSIEJB-LJQANCHMSA-N 490.583 3.155 0 40 JGAB COc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccc(S(N)(=O)=O)cc1 9934538 BOVQRJUPRXQSRX-BZZOAKBMSA-N 465.487 3.279 0 40 JGAB CN(C(=O)c1ccccc1Nc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9984763 IZWJTYCKASNUQQ-UHFFFAOYSA-N 459.481 3.326 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1C 10442771 FPJZDHVNBVPXOE-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1CCN(C(=O)c2ccccc2C)CC1 10701619 MBSWQCSPWZOZGK-UHFFFAOYSA-N 464.566 3.293 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccccc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12390852 FDUOKVLFWBMISB-HXUWFJFHSA-N 457.534 3.294 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1Cl 12491857 JMSBWVIXNWMITC-OAQYLSRUSA-N 478.977 3.486 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C(=O)O)ccc3Cl)cc2)C1 12508421 ZPPBRJGZCRFHEJ-CYBMUJFWSA-N 472.972 3.260 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 12561793 MDCHEIMHCSSDRU-UHFFFAOYSA-N 479.624 3.144 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncnc2sc(C)c(C)c12 12769494 LYUSOIUBVQUGHM-UHFFFAOYSA-N 466.610 3.298 0 40 JGAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@@]3(C)C[C@@H]1CC(C)(C)C3)C2=O 13109447 WRYZCGJOJNHAPK-INSIIIQSSA-N 461.603 3.094 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N[C@@H]1C 13129147 QOCRXGIAZPPFQJ-OAHLLOKOSA-N 478.480 3.354 0 40 JGAB CCN(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 13137043 DVMLJPPUPSNYQJ-IBGZPJMESA-N 466.559 3.403 0 40 JGAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13151121 DOMLVHQHXUQUOK-HXUWFJFHSA-N 476.599 3.089 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509161 XSXNIGPTZJJINF-RUZDIDTESA-N 491.523 3.116 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1 14756632 VYSGGXCPFQQNBH-UHFFFAOYSA-N 493.541 3.194 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1 15596595 MATMPSCNKURUKQ-OAQYLSRUSA-N 470.595 3.129 0 40 JGAB O=C(c1cc2ccccc2cc1OS(=O)(=O)c1ccc(F)c(F)c1F)N1CCOCC1 16083507 DEGMAOMNNPVIFT-UHFFFAOYSA-N 451.422 3.497 0 40 JGAB CCCN(CC(=O)NCC(=O)Nc1ccc(Br)cc1C)CC(=O)Nc1ccccc1C 16589989 UCOBJMXJSRWRRL-UHFFFAOYSA-N 489.414 3.471 0 40 JGAB COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)cc1 17913356 GPOKCJCOQXQLPL-RUZDIDTESA-N 485.650 3.004 0 40 JGAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCOCC3)cc12 20037046 OWAQRDLQDKHWEI-NRFANRHFSA-N 452.551 3.496 0 40 JGAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)C1 20106636 PUMAVXZZBNJELP-RTBURBONSA-N 470.079 3.366 0 40 JGAB COc1ccc(CN(C)C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 20460041 ZANRHOVTVFWVHT-UHFFFAOYSA-N 460.474 3.147 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n([C@H](C)CCc2ccccc2)c1=O 20758018 GTPZVCBYYMPSOY-CMJOXMDJSA-N 460.534 3.161 0 40 JGAB biogenic C[C@@H](OC(=O)c1ccc(N2CCOCC2)nc1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl 21591023 XAFNMVFSPHZBKP-LLVKDONJSA-N 458.824 3.169 0 40 JGAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 22098261 LKHKKPSLHSLJCB-LJQANCHMSA-N 480.565 3.338 0 40 JGAB CCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)n1 22511566 PTGQRCKUPBQUMT-CYBMUJFWSA-N 471.626 3.055 0 40 JGAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 22523529 UWUSNBBLAJOKNJ-IBGZPJMESA-N 462.568 3.129 0 40 JGAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 22627368 BMOJBCZBSPINEQ-LJQANCHMSA-N 467.551 3.344 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1 22784484 BQCRMBCYXRVEJR-RUZDIDTESA-N 450.608 3.227 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4sc(C)nc4C)o3)ccc21 25459566 DCIOHUXEESLRRZ-UHFFFAOYSA-N 464.594 3.497 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1F 30755481 PMOYXNMWPONHEL-UHFFFAOYSA-N 476.574 3.093 0 40 JGAB Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1 32999716 SURRPHZUTRJEND-UHFFFAOYSA-N 493.629 3.310 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc3n(CCC(=O)NC(C)C)c(=O)c4ccccc4n23)cc1F 33292023 ZYCPNHHBSIRWKJ-UHFFFAOYSA-N 496.568 3.137 0 40 JGAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(OC)c(OC)c4)c3)n2)cc1 33293144 ABXRHUHWSCUVJM-UHFFFAOYSA-N 462.462 3.230 0 40 JGAB O=C(Nc1snnc1C(=O)N1CCCC[C@H]1c1cccnc1)N1CCN(c2ccccn2)CC1 33436086 OREDETFCUYKVOA-SFHVURJKSA-N 478.582 3.050 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)o1 33656965 DVSYVDXPTMQISR-PDGQHHTCSA-N 476.441 3.387 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1 35684184 VEHFOLGHDLPYHK-KRWDZBQOSA-N 470.327 3.191 0 40 JGAB O=C1NC2(CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)NC12CCCCC2 40158382 OADQPJDIPADILM-UHFFFAOYSA-N 465.925 3.262 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(C(F)(F)F)c1 44857302 HMUKZGCEJSSARC-UHFFFAOYSA-N 469.529 3.384 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1c(C)nc(-c2cccnc2)[nH]c1=O 62595272 HQVKKGKFXCSGGP-UHFFFAOYSA-N 492.967 3.402 0 40 JGAB CN(C)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197276 NPVPWAKTBDSAIS-UHFFFAOYSA-N 467.327 3.025 0 40 JGAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(Cl)c3)c2C)c1 71327238 BOMQHNXYXNBMFB-UHFFFAOYSA-N 459.890 3.157 0 40 JGAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4ccc(C)c(C)c4)CN3C2=O)cc1 72333007 KJKQXISHEWFYGP-FQEVSTJZSA-N 451.552 3.326 0 40 JGAB CNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 104710272 GMAHKTYDRBPQHA-HNDQUVLASA-N 473.485 3.451 0 40 JGAB Cc1cc(NC(=O)NCc2ccc(CN3CCC[C@@H](C)C3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 108061589 RUZQXBWJKIHABY-DYESRHJHSA-N 459.616 3.105 0 40 JGAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218118529 DIDVEYYMEQQBHT-MOPGFXCFSA-N 466.939 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCOCC1 222940002 ISEFIAYENQNLRH-QGZVFWFLSA-N 458.580 3.086 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223476603 GBLWPRVPFJVNOQ-FQEVSTJZSA-N 480.030 3.010 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223541121 SJILNVTUSZNPEK-IBGZPJMESA-N 467.591 3.014 0 40 JGAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1Br 223604725 UXAAQOWYSSTPMG-UHFFFAOYSA-N 481.412 3.080 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223708612 CIUWXHJLMKGPGB-FGZHOGPDSA-N 464.547 3.195 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccccc1C)O2 224492867 BVHKIMZUYUYFOG-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 225190988 OTJYVQXESTXLMQ-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CSc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1C(=O)N1CCCCC1 225263516 OYYQVTYCSVXBDI-INIZCTEOSA-N 462.593 3.153 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3-n3ccnc3C)C2)cc1 225521215 CHKAXSHWBRHBDM-OAQYLSRUSA-N 452.580 3.206 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 408639894 HLSSHQJZYBPIFR-OONUEVOSSA-N 482.536 3.198 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)c(C)c4)cc3)C2)no1 408657401 JWSBXRVHYIGBPN-GOSISDBHSA-N 463.490 3.927 0 40 JGAB C[C@H](C(=O)N(C)CC(=O)NC(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O 1129348937 CDHSDDVVEDANRU-GOSISDBHSA-N 455.514 3.035 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cc(C)cc(C)c2)cc1OC 656257 RUBOJKMAYHMVNV-UHFFFAOYSA-N 469.563 3.227 0 40 JGAB COc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 983170 DACQUSGODCZAHV-UHFFFAOYSA-N 486.521 3.117 0 40 JGAB CCCOc1c(I)cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OC 2184091 MDVJGNZZYHVQRW-CQSZACIVSA-N 476.336 3.054 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccs3)cc2)s1 3079289 IJZSRXADUCNPSA-UHFFFAOYSA-N 467.623 3.019 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCc1ccc(F)cc1 3240580 IBBVFIDCDFLQAV-UHFFFAOYSA-N 482.961 3.169 0 40 JGAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(F)cc1 3351474 QUSMDNKNWGZAMI-UHFFFAOYSA-N 454.523 3.475 0 40 JGAB COCCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1ccncc1 3354497 BKCGDNGGTQUSBE-UHFFFAOYSA-N 473.356 3.049 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 6545006 IOWKCIPFINVVJF-BHTYKIPZSA-N 460.555 3.472 0 40 JGAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1 6551856 XXZFZXZEFYGFLM-XUZZJYLKSA-N 461.518 3.079 0 40 JGAB CCCc1n[nH]c2c1[C@@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2 8568279 GMAMLEBQOPOKEO-RUZDIDTESA-N 462.481 3.070 0 40 JGAB Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 8635430 SYNCDBCZMSYGBA-JQHSSLGASA-N 450.564 3.485 0 40 JGAB biogenic,in-vitro COC[C@@H](C)n1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc2c1=O 8768738 ZGJIBIGKEPWRCN-UTKZUKDTSA-N 453.564 3.296 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1 8900995 LJSJUHOEYHQLFZ-UHFFFAOYSA-N 472.548 3.308 0 40 JGAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccn2)s1 8912496 PMJULBYOEVEETO-UHFFFAOYSA-N 451.595 3.475 0 40 JGAB COc1ccc(N2C(SCCCOc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9060647 JUDFPNLSDLIKJS-MOPGFXCFSA-N 462.593 3.248 0 40 JGAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2cccc(O)c2)cc1 9216261 ZLMCEOAIIUHUTQ-HSZRJFAPSA-N 461.518 3.275 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nncs1 9303384 ZHSJNTQGIIBWCC-UHFFFAOYSA-N 471.490 3.080 0 40 JGAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9588609 OEYPXOIWLWKBLR-QFIPXVFZSA-N 477.439 3.063 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)CC1 9631152 KREUEXRKQXXMIN-UHFFFAOYSA-N 465.959 3.079 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CCCc4ccccc43)CC2)cc1C 9634853 CWTWUBPBKJOHNB-UHFFFAOYSA-N 470.591 3.227 0 40 JGAB CCOc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N1CCCC1 9817711 HNBNNJWQIUCEPR-FQEVSTJZSA-N 459.568 3.076 0 40 JGAB CC(C)[C@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 11498299 PGZOLLXOZWGEHY-QHCPKHFHSA-N 465.566 3.175 0 40 JGAB Cc1cc(C)cc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)c1 11666293 STOAVMNCIYCFPZ-UHFFFAOYSA-N 465.535 3.205 0 40 JGAB O=C1C[C@@H](NC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)CN1c1ccc2c(c1)OCCO2 12361895 OKLCJYPXMUXODS-CRICUBBOSA-N 476.508 3.319 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12552747 FGIKDFKDSBDVQP-UHFFFAOYSA-N 481.593 3.428 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(F)cc1 12559839 SEQHOLGCLMTORP-NRFANRHFSA-N 456.543 3.253 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)nnc2N2CCCC2)cc1 12593688 AXRDHJYVXIFXTR-FQEVSTJZSA-N 465.579 3.080 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 12598814 WOMDEIAEPUZDPI-APWZRJJASA-N 482.968 3.269 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3C[C@@H](C)O[C@H](C)C3)c2)cc1 12605843 HBEKWBVPBKWICT-RTBURBONSA-N 475.611 3.115 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccco4)C3=O)[C@@H](c3ccco3)C2)cc1 12753641 YRIMNHXRZWTXKQ-KOSHJBKYSA-N 462.462 3.026 0 40 JGAB O=C(CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)Nc1ccc2c(c1)OCCO2 12795114 QJNQBMZBQSARGP-UHFFFAOYSA-N 479.439 3.170 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(I)cc3)CC2=O)c(OC)c1 12817369 NBDOSKHKOHFXHC-LBPRGKRZSA-N 466.275 3.300 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(I)cc3)CC2=O)c(OC)c1 12817373 NBDOSKHKOHFXHC-GFCCVEGCSA-N 466.275 3.300 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H]2CCCC[C@H]2C)C(=O)[C@]31C 12867572 FBNICBOQSVVXBF-UHHRUFERSA-N 452.555 3.295 0 40 JGAB biogenic CCc1c(C)nc2ncnn2c1N1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 13085937 PMZDVYXJBIQONC-UHFFFAOYSA-N 461.614 3.177 0 40 JGAB CCCc1ccc(S(=O)(=O)N2CCN(CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)CC2)cc1 13097761 PYIYJOZUNVQUPX-FQEVSTJZSA-N 484.622 3.069 0 40 JGAB CC(C)[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498805 WKCBGESCPVLTRQ-DEOSSOPVSA-N 496.612 3.373 0 40 JGAB O=C(c1ccc(Br)o1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15475314 LIKSDEZRYUASBS-UHFFFAOYSA-N 477.384 3.177 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc(=O)oc2cc(C)ccc12 16051049 LRPAYLRIZCULCD-GOSISDBHSA-N 479.551 3.384 0 40 JGAB CC(C)[C@H]1Oc2ccccc2N(CC(=O)N(CCCN2CCOCC2)Cc2ccc(F)cc2)C1=O 19446110 QRCCDMGWLPZRNT-AREMUKBSSA-N 483.584 3.327 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 19824824 XJEMIHWUPAUCBY-IBGZPJMESA-N 480.634 3.307 0 40 JGAB COC(=O)[C@](NC(=O)c1ccccc1OC)(Nc1ccc(Br)cn1)C(F)(F)F 19944239 ZYTTZCXGIQDYBK-MRXNPFEDSA-N 462.222 3.126 0 40 JGAB CCOC(=O)N1CCN(c2nc(C)c3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1 20671324 UJSONTFLIPHOBN-INIZCTEOSA-N 484.553 3.002 0 40 JGAB O=C(NCc1ccc(N2CCOCC2)nc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 21521488 QLVBEZOOKMFDOJ-QFIPXVFZSA-N 458.562 3.240 0 40 JGAB Cc1nn(C)c(C)c1CN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)CC1 22749370 HFDDHDUSGAHXNO-UHFFFAOYSA-N 491.356 3.058 0 40 JGAB O=C(CN1CCN(Cc2ccc(Br)s2)CC1)NCCc1c[nH]c2ccccc12 22788658 ANNBXIRICCQEMH-UHFFFAOYSA-N 461.429 3.468 0 40 JGAB O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC[C@H]1COc2ccccc2O1 22836904 YIDZJCFXICHCCH-ZDUSSCGKSA-N 457.577 3.053 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1ccc(F)cc1 23074921 DTJQVNPIEIROEG-CQSZACIVSA-N 459.499 3.491 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)c1 23967926 AJUDDEQQDVYIIH-RUZDIDTESA-N 479.602 3.315 0 40 JGAB CCOc1ccc(CCC2CCN(CCC(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)cc1 24834490 FGHVHKQCOJUNSW-UHFFFAOYSA-N 459.612 3.406 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(C)nc3c2cnn3C(C)C)NC(=O)N[C@H]1c1ccccc1 29940489 PIHMQBHJYWNCPB-NRFANRHFSA-N 477.521 3.349 0 40 JGAB Nc1c(N(C[C@H]2CCCO2)C(=O)/C=C\c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 33469912 YGESNNZNBDXCTN-KTZABMDBSA-N 480.952 3.046 0 40 JGAB O=C(CN1CCN(C(=O)CCc2nc(-c3cccs3)no2)CC1)Nc1ccccc1Cl 35400098 ULGFMXRZSXQPIZ-UHFFFAOYSA-N 459.959 3.167 0 40 JGAB CCOc1cc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)Nc3ncnn32)ccc1O 39427841 YZENSCGJDRQPLQ-NRFANRHFSA-N 451.483 3.327 0 40 JGAB COc1ccc(NC(=O)C(=O)NCc2c(OC)ccc3ccccc23)cc1N1CCCCS1(=O)=O 40286516 IWNGSPCESLJPAA-UHFFFAOYSA-N 497.573 3.042 0 40 JGAB Cc1ccccc1OCC(=O)N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 43751630 ZIKQGYNALNCREM-GCKMJXCFSA-N 484.811 3.467 0 40 JGAB biogenic O=C(O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 44950175 OBUHOJJYHMHNMV-UHFFFAOYSA-N 481.368 3.328 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc(OC)c1 57493017 XBSRCBRHNHSZQI-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 58341627 MXPGCCZBWGDFTO-GOSISDBHSA-N 463.003 3.326 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c1 67318249 LRQCROXAUAGMSO-UHFFFAOYSA-N 467.485 3.439 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 72274764 KBCBWAAVVZMKTJ-WOJBJXKFSA-N 458.518 3.135 0 40 JGAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 107911073 CUUDDYJYZARBLG-LJQANCHMSA-N 483.594 3.118 0 40 JGAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 222776403 VJFNQURINPJGKQ-LJQANCHMSA-N 499.633 3.252 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 222795640 KKCWFMBJEZHENI-QGZVFWFLSA-N 480.030 3.438 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223035616 PYBOIBMQTZVMKN-FQEVSTJZSA-N 499.633 3.253 0 40 JGAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc2Cl)CC1 223629845 HDEPGQSZQPEITI-UHFFFAOYSA-N 488.009 3.238 0 40 JGAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224094152 XPIFVSCQGUVTGG-IBGZPJMESA-N 489.613 3.110 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Br)cc1 224678961 WHTCQJHEXAZBIU-UHFFFAOYSA-N 469.401 3.328 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)s1 225665901 OTWAQMAWVRUPLZ-UHFFFAOYSA-N 492.604 3.473 0 40 JGAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 225794536 ZKAHQDSWSXQSDX-UHFFFAOYSA-N 452.001 3.137 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)c1 225928786 QXSDNTBUTBWDPC-UHFFFAOYSA-N 460.987 3.354 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3ccc(OCC)cc3)cc2)CC1 226046933 OELCIQXMPWLBRZ-UHFFFAOYSA-N 474.579 3.329 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc4ccccc4c3)CC2)c1C 408594953 RKQHTWFKSIUKGC-HXUWFJFHSA-N 451.592 3.472 0 40 JGAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 408638584 SGSGXJFEIBZWJD-UHFFFAOYSA-N 470.551 3.423 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)c3)C(=O)[C@H]21 408648441 YFFLXTLTFFTYKM-BTPZQINSSA-N 462.477 3.486 0 40 JGAB Cc1ccc(SCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 408703801 HHKQGAJZBDYFRK-UHFFFAOYSA-N 450.582 3.178 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccc(OC)cc2)n1CC 409154538 KHZVKISQCNOTAG-UHFFFAOYSA-N 467.595 3.459 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(C)c1 409177923 DUUVNCAVHZQOJV-YBFXNURJSA-N 450.520 3.169 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OC 585271751 JOOGMJCEGPAKLU-NDEPHWFRSA-N 495.620 3.484 0 40 JGAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)c(C)c1 585274575 WYVPMTHAVXMSKU-MUUNZHRXSA-N 495.620 3.420 0 40 JGAB O=c1nc2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2nc1Cc1ccc(F)cc1 2335777 QDUXVKMIHPTRJC-HAHDFKILSA-N 471.513 3.368 0 40 JGAB COc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccccc4F)c4ccccc43)c(=O)n2n1 2369212 TWKGQDTZBAWFIB-DQRAZIAOSA-N 484.512 3.430 0 40 JGAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3269628 AFNFGJIEWZGWFJ-UHFFFAOYSA-N 472.350 3.156 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCc1ccc2c(c1)OCO2 3420952 PPVQHTNPMCCDCN-UHFFFAOYSA-N 466.515 3.105 0 40 JGAB Cc1cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2c2ccccc12 3495873 IGEPXBNPCBRDLT-UHFFFAOYSA-N 455.565 3.172 0 40 JGAB CC(C)(C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 6074295 BSODYGYUDRLHGW-JOCHJYFZSA-N 479.560 3.301 0 40 JGAB COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N1CCCCC1 8685495 QSGVYPDNCPHESB-UHFFFAOYSA-N 454.346 3.280 0 40 JGAB C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8779797 KGDGKHLQDQBQQM-QGZVFWFLSA-N 459.568 3.462 0 40 JGAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NC[C@H]2CCCO2)s1 8912452 AGTGJBHXOVFZGA-GFCCVEGCSA-N 450.991 3.014 0 40 JGAB CCOC(=O)c1c(NC(=O)CS[C@H]2NC(=O)CC(=O)N2CC(C)C)sc2c1CC[C@H](C)C2 9218838 UPTNOOYQZKVSMQ-XMHCIUCPSA-N 481.640 3.009 0 40 JGAB CCCn1c(COc2ccc(C(C)=O)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9222832 USSJRZJMKDYJDY-UHFFFAOYSA-N 457.552 3.249 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](C(=O)Nc1ccc3c(c1)OCCO3)C(C)C)CC2 9340145 PRWJEYVVXKWSDH-QHCPKHFHSA-N 469.538 3.206 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@H](c3ccccc3)C3CC3)CC2=O)cc1 9364937 GULFHVQHWSRDPQ-HYBUGGRVSA-N 469.607 3.338 0 40 JGAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1N1CCCC1 9470800 MIGWLAMMOZJTOV-UHFFFAOYSA-N 456.612 3.142 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCN(c2ccc(O)cc2)CC1 9512804 AHTRGRVTYBLTEP-UHFFFAOYSA-N 452.561 3.241 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NC(c1ccccc1)c1ccccc1 9562286 UPYROGRGNLDFMM-UHFFFAOYSA-N 494.569 3.239 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@H]3c3cccs3)cc2)c1 9580139 BOXIENCTEBTVBX-FQEVSTJZSA-N 484.603 3.423 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2 9642793 BZXFRVYHKUFYBJ-UHFFFAOYSA-N 450.582 3.299 0 40 JGAB C[C@@H](OC(=O)c1ccncc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9662334 OFLNZRXDEZZELU-CQSZACIVSA-N 451.932 3.094 0 40 JGAB O=C(CSc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9662769 RXUCOKGSKFDQNH-UHFFFAOYSA-N 479.599 3.178 0 40 JGAB COc1ccc(Br)cc1Cn1nnc(C(=O)NCc2ccccc2Cl)c1N 9749158 HDNIMMPUFYRGPY-UHFFFAOYSA-N 450.724 3.263 0 40 JGAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(-n3cnnn3)c2)c1 9870448 KVSVHYVEOGQJCL-UHFFFAOYSA-N 468.926 3.393 0 40 JGAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 9909215 XKDNBWRYPBWHDL-SFHVURJKSA-N 498.004 3.274 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)NCc2ccco2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9972805 XQGJUUPUERBPNT-LEWJYISDSA-N 465.458 3.048 0 40 JGAB Cc1ccc(C)c(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1 9985434 FWGSJYBVLXADFR-UHFFFAOYSA-N 462.568 3.129 0 40 JGAB COc1ccccc1[C@H](CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C)N1CCCC1 12786247 ANJZWDFQVLQXJQ-UPVQGACJSA-N 473.639 3.260 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1cc2c(cc1Cl)OCO2 12821868 WRDSQOGOPJDCJN-UHFFFAOYSA-N 466.821 3.274 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 12893692 AXVILVMEOGQDNB-XSZGMYKTSA-N 459.546 3.069 0 40 JGAB Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 12910474 OENKWVBXRRHLPL-UHFFFAOYSA-N 488.997 3.199 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1 13005709 DUCNUWNRFCWGPA-UHFFFAOYSA-N 466.943 3.044 0 40 JGAB CCOC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c1 14254940 OACZHBKWBLZCEG-IYBDPMFKSA-N 461.540 3.305 0 40 JGAB COc1cc(C(=O)NCCc2ccc(Cl)cc2Cl)ccc1OCC(=O)N1CCOCC1 16045481 MXKOBCJXNAOBNG-UHFFFAOYSA-N 467.349 3.212 0 40 JGAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCC[C@H]3O)cc2)cc1)N[C@@H]1CCC[C@@H]1O 16401903 PCYNGPYFSHLBQV-ODAXIHTASA-N 452.555 3.347 0 40 JGAB CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)C1 17545562 DBRXOUCRJQVYJQ-REAXUKORSA-N 470.606 3.353 0 40 JGAB biogenic,in-vitro CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C(C)C 20081291 UKWWPAGFDMSJFR-UHFFFAOYSA-N 452.621 3.087 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)ccc21 21339978 SJRPJKAHRALBQH-UHFFFAOYSA-N 499.589 3.069 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1c(F)cccc1Cl 22513789 OOYCGXWEBACOPR-UHFFFAOYSA-N 462.952 3.214 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3cccc4ccccc34)CC2)NC(=O)N[C@H]1c1ccco1 22810837 SWDDYGMBKMLQGH-VWLOTQADSA-N 474.561 3.422 0 40 JGAB Cc1ccccc1COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 22834928 BVZWQWPPBKDTOJ-GOSISDBHSA-N 468.369 3.034 0 40 JGAB Cc1cccc(NC(=O)CNC(=O)COC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1C 23080494 MVVWDFWTMQXNTR-UHFFFAOYSA-N 463.538 3.418 0 40 JGAB Cc1cccn2c(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)nc12 23873399 JITHPZHLJVUWAI-UHFFFAOYSA-N 480.569 3.025 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)N2CCC[C@@H](C(N)=O)C2)n1C1CCCCC1 27082754 UNSRRZJFPCSEJS-MRXNPFEDSA-N 457.600 3.275 0 40 JGAB O=C(CCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 30997685 XYBHWMQNJPFKIL-UHFFFAOYSA-N 485.389 3.230 0 40 JGAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)nc1 32714819 JNFBZZSNDMVWGE-UHFFFAOYSA-N 491.573 3.265 0 40 JGAB COc1ccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1S(=O)(=O)N(C)C 32808857 RFJPJPHPEMQSDO-UHFFFAOYSA-N 480.546 3.425 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(-n4cccn4)nc3)ccc2OC)cc1 32906328 WLWXJZHUVKYMGY-UHFFFAOYSA-N 479.518 3.338 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1coc(-c2ccccc2)n1 32910006 RMGXVCZEPXBKOY-UHFFFAOYSA-N 456.520 3.039 0 40 JGAB O=S(=O)(c1ccc(I)cc1)N1CCN(c2ccc(Cl)cc2)CC1 33392627 DCKLMXDXLHRIJR-UHFFFAOYSA-N 462.740 3.456 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(Br)c1 35500523 LGQPLRVHQOAHTO-UHFFFAOYSA-N 480.428 3.319 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415577 ILWWBNHYBFVORQ-NRFANRHFSA-N 458.921 3.082 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c1 57486118 QDFYKCIBLRQRTH-UHFFFAOYSA-N 463.559 3.215 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(Cl)cc1F 64775058 IQMAQUXDPSWOGE-UHFFFAOYSA-N 469.904 3.168 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1OC 67218242 BMJHOAJWBPVTAW-UHFFFAOYSA-N 493.585 3.207 0 40 JGAB CCOC(=O)c1csc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3OC(F)F)C2)n1 71837464 YOCAIRKWLLMTOI-LBPRGKRZSA-N 453.467 3.412 0 40 JGAB O=C1C[C@@H](Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1Cc1ccc(Cl)cc1 84398208 QXYQUVPNYDZTJK-QGZVFWFLSA-N 476.967 3.337 0 40 JGAB NC(=O)c1c(NC(=O)CCN2CCC[C@@H](C(=O)NC3CCCCC3)C2)sc2c1CCCC2 84543958 FQMDNTPFZPTNLS-MRXNPFEDSA-N 460.644 3.215 0 40 JGAB COc1cccc2c1ccn2CCNC(=O)CCC(=O)Nc1nc(C(=O)O)c(C(C)C)s1 95474706 OSRCCIKROJAZEN-UHFFFAOYSA-N 458.540 3.463 0 40 JGAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)c(Cl)c2)C1 139083402 CQLHENDZJLLJJP-ZYHUDNBSSA-N 450.326 3.378 0 40 JGAB CC[C@@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1 222564887 CTXSQIUSVWNHAC-DNVCBOLYSA-N 450.557 3.134 0 40 JGAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccccc2)c1 223492601 YZOHQEPICSMEAB-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 224528597 YLOWMLGEDPIRQL-FQEVSTJZSA-N 473.639 3.460 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224655283 BMSKJNVDXAHURI-HXUWFJFHSA-N 471.623 3.319 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225681910 ODAZIOCCTNHUJF-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)ccc2N1CC(C)C 225867814 PRAQMEHPMZTSKC-UHFFFAOYSA-N 492.623 3.081 0 40 JGAB COc1ccccc1[C@@H]1CN(C(=O)C(C)(C)NC(=O)COc2ccccc2)C[C@]12CCCCC(=O)N2 257249824 JJXIKQPLQMESPB-RBISFHTESA-N 493.604 3.024 0 40 JGAB CCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1 257320379 VWOJUVGXGWDADD-XMMPIXPASA-N 475.973 3.441 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(C)cc32)cc1 260888535 BEAZZYSCSBKYRW-UQBPGWFLSA-N 494.569 3.216 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261035780 XXRBQJQEBIRPKY-SFTDATJTSA-N 473.639 3.401 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 261048415 ZPXDOHRZOHFABS-GOSISDBHSA-N 477.602 3.232 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1 408612828 ZBUCVQDKAPYEET-UHFFFAOYSA-N 495.601 3.219 0 40 JGAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 408657690 IVLMEBGTYMLSCW-LHBNDYAWSA-N 454.862 3.483 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(C)c3C)CC2)C1 408713493 BXUUBEYZRLEWGJ-FQEVSTJZSA-N 489.613 3.201 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 409167619 JJMDSZNEJDYDLI-UHFFFAOYSA-N 453.568 3.030 0 40 JGAB COc1cc2c(cc1OC)[C@H](NC(=O)CC1(N3Cc4ccccc4C3=O)CCOCC1)CC2 1548348832 SETNZQPWOBYPJO-OAQYLSRUSA-N 450.535 3.403 0 40 JGAB O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1 1333433 FNZCQTSMYBQENZ-UHFFFAOYSA-N 491.635 3.043 0 40 JGAB COc1cc2c(cc1OC)[C@H]1Cc3c(cnn3S(=O)(=O)c3ccc(Cl)cc3)C(=O)N1CC2 1393565 QTSBOROIQNPBKI-GOSISDBHSA-N 473.938 3.086 0 40 JGAB COc1cc2oc(=O)c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(C)c2cc1OC 2125848 TUVWRKXFJOGJNN-UHFFFAOYSA-N 465.502 3.306 0 40 JGAB biogenic COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3ccccc32)cc1 2693225 VSCLQQJHFUBRHF-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB COc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6135719 HQKKFLYODJJBTI-UHFFFAOYSA-N 482.606 3.459 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 8400818 HWOKLDYOPUEZLM-LBPRGKRZSA-N 473.942 3.389 0 40 JGAB CCOC(=O)C[C@H](NC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C)cc1 8590714 RMHJEMFZQFISLW-SFHVURJKSA-N 461.444 3.478 0 40 JGAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8719665 RDUKYDKNXRHSSQ-NSHDSACASA-N 479.965 3.366 0 40 JGAB Cc1ccc(-c2nc(CC(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cs2)cc1 8766843 SBCOVGBHPKCRHF-UHFFFAOYSA-N 475.567 3.460 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1 8855683 TWFVFDQXYHWYCJ-VWLOTQADSA-N 488.588 3.234 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 9055749 AXKKLRCQHPWTHN-UHFFFAOYSA-N 458.426 3.069 0 40 JGAB Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1C 9283956 KAYBWUGLRLNBCC-INIZCTEOSA-N 454.508 3.078 0 40 JGAB Cc1nc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)sc1C 9302394 YRYNQWYCIVWIQM-UHFFFAOYSA-N 465.004 3.245 0 40 JGAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccccc2Br)n1C 9328095 IKKCDNBJNXLFPE-UHFFFAOYSA-N 490.383 3.247 0 40 JGAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 9442261 WFTTVUYHGLMZLD-UHFFFAOYSA-N 473.526 3.156 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(-n2cncn2)cc1 9454757 LURVGGRHPLWVLD-HNNXBMFYSA-N 459.959 3.196 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9465400 ACKHNWZYYDBRDT-FPOVZHCZSA-N 484.549 3.014 0 40 JGAB COc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1 9575610 ASPYVLCYUGMDIG-IBGZPJMESA-N 491.592 3.380 0 40 JGAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1 9584468 JCSOOKXAMIKUDQ-MUUNZHRXSA-N 484.556 3.152 0 40 JGAB O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9789201 IRLAEWRGJHVEHY-UHFFFAOYSA-N 470.572 3.333 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 9882498 UJOLYCQZPBFDLN-YJJOXIQCSA-N 488.562 3.072 0 40 JGAB O=c1[nH]c(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)nc2scc(-c3ccccc3)c12 10109514 RSRYMDYTHBLOSZ-LBPRGKRZSA-N 474.589 3.304 0 40 JGAB CCOC(=O)C1=C(CSc2nc3nc(C)cc(C)n3n2)NC(=O)N[C@H]1c1ccc(Cl)cc1 10538461 FLJOXSQGZZQPRH-KRWDZBQOSA-N 472.958 3.358 0 40 JGAB O=C(CC(c1ccccc1)c1ccccc1)NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1 12163256 NQOMHRPWFKKMKZ-UHFFFAOYSA-N 492.645 3.262 0 40 JGAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)o1 12542407 NJMXKNXDUQWFCU-ZDUSSCGKSA-N 451.508 3.299 0 40 JGAB COc1ccc([C@@H]2N(C(=O)CN3CCCC3)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12867533 SSUALDAAODQPGB-XMMPIXPASA-N 457.596 3.021 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504950 HMYXDQDMQBAOMF-HSZRJFAPSA-N 476.512 3.010 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509095 BHZAQUCJTHIWIE-RUZDIDTESA-N 475.524 3.416 0 40 JGAB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(c2ccccc2)=NN=3)cc(OC)c1OC 13739317 ONTSUSGECQKWLN-GOOXQAOHSA-N 485.565 3.391 0 40 JGAB Cc1ccc(NC(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c2=O)cc1C 17052860 JQHIHJYIVBJWRF-UHFFFAOYSA-N 491.617 3.090 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)NC(=O)N[C@H]1CC 19356486 KGSZRZYHFKKTKF-KRWDZBQOSA-N 470.599 3.177 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19592404 KVDWHYVAMSHSBK-OYSWMMLKSA-N 460.461 3.050 0 40 JGAB Cc1cccc(C(=O)Nc2ccc(I)cc2C(=O)NCCCCO)c1 19908579 MSMUMOWDYBOJHR-UHFFFAOYSA-N 452.292 3.354 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC 20021365 JWBTYWOPCONVOL-SFHVURJKSA-N 476.595 3.381 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3ccnc3)CC2)c1 20493348 NWRQTANYHGIJGV-UHFFFAOYSA-N 452.580 3.039 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 20550035 BHOPTXQDKWCXCT-FJXSJIKYSA-N 454.320 3.494 0 40 JGAB CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21455575 WOTCUBLGVVCKRN-UHFFFAOYSA-N 466.607 3.412 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1 22271781 VVTMVUBEWVGRIC-HSZRJFAPSA-N 498.601 3.309 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 23873261 PRRTVWHQFZGONK-IGKIAQTJSA-N 477.561 3.445 0 40 JGAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccccc4Br)C3=O)n2)cc1 23936185 XBVMPCKACRXYQT-FQEVSTJZSA-N 457.284 3.475 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1 32848121 WEXYGHYKAJVPAJ-HSZRJFAPSA-N 485.968 3.477 0 40 JGAB CCOc1cc2c(cc1COC(=O)c1ccc(OC)c(S(=O)(=O)NC3CC3)c1)O[C@H](C)C2 32848756 YMLAAUSGMLEHKK-CQSZACIVSA-N 461.536 3.215 0 40 JGAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@@H](C)C(=O)O 34696609 BKKDZEFDBWLRRV-DZBQEORWSA-N 498.488 3.138 0 40 JGAB CCOc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC 34856627 SJLRKGFREZSKMR-RIYZIHGNSA-N 479.283 3.329 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)C2=O)cc1 40032250 GBDYDNXQBIXFHL-VGSWGCGISA-N 474.439 3.068 0 40 JGAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCOc2cccc(Br)c2)CC1 40161509 YWGQVJZWJQFKMW-UHFFFAOYSA-N 461.328 3.113 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc(OC)c1 57493472 XPSOSIPJJWRZTQ-UHFFFAOYSA-N 469.494 3.317 0 40 JGAB CCCCCN(CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)[C@@H](C)CCC 58032154 YMGRKRGCCKRXSC-IBGZPJMESA-N 451.656 3.445 0 40 JGAB CC(=O)N[C@H](CC(=O)N1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1)c1cccs1 58180567 HZUQWPVCHSQGQC-QFBILLFUSA-N 453.568 3.271 0 40 JGAB C[C@H]1CN(CCCNC(=O)N[C@@H](C)c2cc3c(cc2Br)OCCO3)C[C@@H](C)O1 58217938 RBSHVZUORXMDHC-ZNMIVQPWSA-N 456.381 3.080 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CC[C@@H]1NC(=O)N(CCc3c[nH]c4ccccc34)C1=O)CC2 96221409 BRYIYNZGUPKGLW-QFIPXVFZSA-N 490.560 3.013 0 40 JGAB biogenic O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 96554805 KUIVDPOJMMUWSD-ZEQRLZLVSA-N 457.574 3.262 0 40 JGAB CCOC(=S)SCC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C1C(=O)CCCC1=O 100898040 USPQBONAEMKYMJ-OAQYLSRUSA-N 465.593 3.123 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 101166233 HZUZEYLUVMJUTD-ROUUACIJSA-N 462.293 3.324 0 40 JGAB CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I 108185717 JGXZCFWAIATLSK-ZROIWOOFSA-N 496.257 3.162 0 40 JGAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2)CC1 222666359 MRYSZERZCZKIJA-UHFFFAOYSA-N 492.026 3.188 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222926054 QRUXUIDDTRZJBF-SFHVURJKSA-N 480.030 3.440 0 40 JGAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3cc(C(=O)OC)ccc3Cl)n2)cc1 223617976 QYMJSYFTXWCRKX-UHFFFAOYSA-N 465.915 3.396 0 40 JGAB Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)n2)c1 224201649 HBRDUKPCYSCTSK-UHFFFAOYSA-N 490.954 3.281 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224281123 KMYUTKMWORYIKK-FQEVSTJZSA-N 480.030 3.358 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1 224344438 ANQAJTPUFXJCJD-UHFFFAOYSA-N 460.581 3.046 0 40 JGAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225012069 LMJVEZYFFBMYLH-LJQANCHMSA-N 482.002 3.369 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225064659 CQXROGJEQPOWJD-NHCUHLMSSA-N 473.639 3.401 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]43)[C@@H]12 245227967 TZMMGIJYLMFQJV-KRJAFMGSSA-N 484.599 3.083 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1 248242081 OVPDZABTUZMGJQ-IRLPNBRMSA-N 484.599 3.019 0 40 JGAB Cc1nc([C@H](C2CCN(C(=O)OC(C)(C)C)CC2)n2cc(C(=O)O)ccc2=O)sc1CO 257277432 NXXMPTXLRZRSKX-SFHVURJKSA-N 463.556 3.040 0 40 JGAB COc1ccccc1[C@@H]1CN(CC(=O)Nc2ccc(NC(C)=O)cc2Cl)CCN1C(C)=O 257281322 OOPUNTMQZTZODT-NRFANRHFSA-N 458.946 3.151 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 257322245 WFEQYRIGQZMNBQ-AEUPAERQSA-N 463.534 3.069 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408640567 JIVJTFAHSDAKGR-OSOLHDCESA-N 486.499 3.342 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408659439 SJJZGXNVAUMUTA-CQSZACIVSA-N 478.332 3.231 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 409120681 RTIJYRVCGAQLCH-KRWDZBQOSA-N 466.003 3.242 0 40 JGAB CCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O 409240674 UVRLWPAKVUFYKQ-KPKJPENVSA-N 477.276 3.210 0 40 JGAB CCOc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1 409293114 HBVRNFOUIVKJJX-FGZHOGPDSA-N 459.454 3.410 0 40 JGAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409339123 FCJMFDIVTSNWEW-ZHZULCJRSA-N 453.520 3.207 0 40 JGAB NC(=O)c1cn(C2CCN(C(=O)[C@H](Sc3cc(F)ccc3F)c3ccccc3)CC2)nn1 1147535718 UDJMKZXQWOYKRZ-HXUWFJFHSA-N 457.506 3.352 0 40 JGAB O=c1nc2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2nc1Cc1ccc(F)cc1 2335774 QDUXVKMIHPTRJC-HZHRSRAPSA-N 471.513 3.368 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1 2630543 XARDSQRWLAQWNE-UHFFFAOYSA-N 453.369 3.003 0 40 JGAB Cc1ccc2nc3c(c(C(=O)O[C@@H](C)C(=O)Nc4ccc(S(N)(=O)=O)cc4)c2c1)CCCC3 3523228 RBKIDWJWRXPJSW-HNNXBMFYSA-N 467.547 3.253 0 40 JGAB O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CO[C@@H]2[C@H](OC(=O)NC3CCCCC3)CO[C@H]12 4222835 AVGNATUGPQJVRY-BSDSXHPESA-N 457.449 3.421 0 40 JGAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1 6226343 HNTLASMDVDSBKJ-SRKIZSPNSA-N 484.961 3.166 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnnc1-c1ccc(C)o1)[C@H](CC)C(=O)NC(C)(C)C 6551561 NQYKBRGSYYWLQH-QGZVFWFLSA-N 468.558 3.367 0 40 JGAB Cc1ccc(Cn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 8775056 AROOKPFUZMDCCL-UHFFFAOYSA-N 457.578 3.250 0 40 JGAB CN(C)Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8897192 HTYYLMZERZNGDI-UHFFFAOYSA-N 467.547 3.208 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 8917375 LUHQDHIKOGOUFJ-UHFFFAOYSA-N 463.874 3.282 0 40 JGAB CCn1cc(C(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccc(OC)cc3)n2C)c2ccccc21 9095914 RZRMCTFITNYTGE-HXUWFJFHSA-N 493.589 3.237 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc(Br)c1 9121245 YNVIQSJGVSECME-UHFFFAOYSA-N 455.378 3.182 0 40 JGAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9127158 XTNUQBXKTNYYLA-OOIVEFLKSA-N 459.637 3.047 0 40 JGAB CCc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1 9129300 MAKMTECQPJJSIZ-UHFFFAOYSA-N 494.598 3.326 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C1CCN(C(=O)c2ccco2)CC1 9190989 OWMSIVLUNVUHED-UHFFFAOYSA-N 481.574 3.292 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@@H]32)C(=O)N1CCc1ccccc1 9215848 PKKAQCSJCWKAAO-VAVYLYDRSA-N 498.558 3.385 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccc(OC)cc1 9307813 CIDOXOUFKCPIPW-UHFFFAOYSA-N 490.969 3.280 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccccc1C(F)(F)F 9412713 YAXLUWXORRHNDS-UHFFFAOYSA-N 462.819 3.347 0 40 JGAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 9500845 GATNYZBXAXGXBG-GOSISDBHSA-N 477.970 3.176 0 40 JGAB Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1NC(=O)c1ccccc1F 9518091 LKLZBYHPBYYNRQ-UHFFFAOYSA-N 481.431 3.493 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1 9670427 VQFIKSMZWDLAMK-UHFFFAOYSA-N 458.363 3.368 0 40 JGAB CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)ccc1OC 9671341 BKUWGEADLQNKOU-CSKARUKUSA-N 455.536 3.164 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)OCCO2 9728054 VHTHKCCHLLBADR-GOSISDBHSA-N 471.513 3.131 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2 9746373 VANNIHFTROGNNS-UHFFFAOYSA-N 450.555 3.473 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC 9761899 FOYVBKQGRCDYTR-UHFFFAOYSA-N 451.479 3.052 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9944351 AGVQTHWTRNKZKT-UHFFFAOYSA-N 494.499 3.121 0 40 JGAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1Cc1ccco1 10278667 IJOAMBOTPXVYTQ-BQYQJAHWSA-N 459.593 3.354 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(-c3ccccc3Cl)o2)n([C@H]2CCS(=O)(=O)C2)n1 10713360 ZULDKOVZMSTWMC-AWEZNQCLSA-N 477.926 3.260 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1C)c1c(C)cc(C)cc12 11692639 ZEZJSESOIMZNJO-DEOSSOPVSA-N 466.563 3.193 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)c(OC)c1 11918850 YTSFAUDEEQYQTJ-UHFFFAOYSA-N 457.552 3.154 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 12470515 KBIFGYAIDHARIM-QFIPXVFZSA-N 462.598 3.413 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@H](C)C(=O)NC[C@@H]3CCCO3)nc2c1 12548592 HDCKJIHVEOWBLL-CABCVRRESA-N 491.591 3.413 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H](c1ccccc1)N1CCOCC1 12573029 FWLBCPWOFRZMFG-YKSBVNFPSA-N 471.623 3.053 0 40 JGAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12750988 PNKXQUCJCPBBTO-QMTHXVAHSA-N 472.548 3.351 0 40 JGAB COc1ccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3sc4c(c3c2=O)CCCS4)cc1 12933241 LWHKKQWQTFOALT-JTQLQIEISA-N 476.605 3.170 0 40 JGAB O=C(NCCCOc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12982950 MLQUHFQGJXJSCU-UHFFFAOYSA-N 489.491 3.330 0 40 JGAB CCC[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13503342 WNDZHYNJXJAHHO-HSZRJFAPSA-N 483.590 3.072 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508632 OTDZNGUWUOLXEE-QFIPXVFZSA-N 467.526 3.169 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ncc(C)s1 13627668 RKWSVLKZIDOSCJ-GMBSWORKSA-N 496.630 3.161 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(C)cc2)cc1Br 13649193 OJGHRZSVSLNUPO-UHFFFAOYSA-N 498.443 3.029 0 40 JGAB CNC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c1 14071403 XAKRWUFOSLKKCL-UHFFFAOYSA-N 457.939 3.430 0 40 JGAB Cc1cccc2c(=O)n(CCC(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)cnc12 14370670 OCKNNDUDYWLAMI-UHFFFAOYSA-N 459.472 3.248 0 40 JGAB COc1ccc(CCNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC 15390776 KFSTWDYCKDUWLI-HXUWFJFHSA-N 460.596 3.304 0 40 JGAB O=C(C[C@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 19819499 XPRHRGNVGWTUCU-FQEVSTJZSA-N 472.505 3.011 0 40 JGAB CCCN1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 19941504 INTYSQFMOJFTDA-RUZDIDTESA-N 471.609 3.297 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 20111242 GOYGIWBAWXTTMM-CQSZACIVSA-N 470.975 3.179 0 40 JGAB O=C(NCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20485265 KDJPTQGYCQRNEQ-UHFFFAOYSA-N 451.386 3.307 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(F)c(F)c1F 20723347 UYBAGZNVEZKJMZ-LAUBAEHRSA-N 458.440 3.268 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)NC[C@H](c3cccs3)N3CCOCC3)[nH]c(=O)c2c1C 22465125 NUDKZYPPZSAFQD-JKSUJKDBSA-N 492.692 3.474 0 40 JGAB CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853736 LPBUZYZPHJQHBL-HNNXBMFYSA-N 464.389 3.108 0 40 JGAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccccc2F)CC1 23254301 BVDSBCGGXFBFBH-UHFFFAOYSA-N 458.537 3.396 0 40 JGAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24245700 YVLUVDAHRMDKLX-UHFFFAOYSA-N 486.022 3.420 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(C[C@H](O)COc1ccc3ccccc3c1)c(=O)n2CC(C)C 25052020 MLBGQQUDWLSBAI-NRFANRHFSA-N 464.566 3.265 0 40 JGAB O=S(=O)(Nc1ccccc1Cl)c1cc(NC(=S)NCCN2CCOCC2)ccc1Cl 25538430 GYGOLFZWGYVOBM-UHFFFAOYSA-N 489.450 3.413 0 40 JGAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 28834338 TWBHAWFAEXCNJB-SANMLTNESA-N 480.996 3.373 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@@H]2NC1N2CC3(C)CN1CC(C)(C2)C3c1cccs1 32124017 VDAASHQJDZXXOC-UMURJCAFSA-N 455.580 3.249 0 40 JGAB biogenic C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1 35277990 QXKPUNWUCARBSA-KHCICDEESA-N 479.577 3.351 0 40 JGAB Cn1cc([C@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2cc(C(=O)O)ccc21 36352664 LWAMFDCCIPTHBK-JOCHJYFZSA-N 471.941 3.352 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(Cl)cc1F 40477153 NJWCECUTOJYVNJ-UHFFFAOYSA-N 480.809 3.486 0 40 JGAB Cc1cc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)ccc1Br 44871531 NAUWAZBAXDEVHW-UHFFFAOYSA-N 494.455 3.436 0 40 JGAB COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2cc(F)ccc2Cl)c1-n1cccc1 49550496 NUOYCVFOAIXBFF-INIZCTEOSA-N 450.923 3.480 0 40 JGAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426739 IMLGSPLEMAXFDB-UHFFFAOYSA-N 451.523 3.461 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 57494888 PIUMDDQXVXVXPN-UHFFFAOYSA-N 456.462 3.169 0 40 JGAB CCn1cc(C(=O)NCc2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338538 QSGDCGAZZDKDBL-UHFFFAOYSA-N 499.612 3.100 0 40 JGAB COCCn1ccc2c(NC(=O)Cn3nc(-c4ccc(OC)cc4F)ccc3=O)cccc21 71285353 AXRFIBKWZSYDKH-UHFFFAOYSA-N 450.470 3.298 0 40 JGAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nn(CC)c(=O)c2ccccc12 72337911 XOMCUIDANNGORT-QGZVFWFLSA-N 493.514 3.056 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)CC1)C(=O)O 100775708 VMYAOGINVNZJQD-XUFBONQXSA-N 483.650 3.464 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1 101311521 JQKRKNLNRIVFHV-IAGOWNOFSA-N 483.282 3.001 0 40 JGAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 102836230 XZVOWODZWNMJSP-ZRZAMGCNSA-N 456.546 3.390 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222426366 OGXAELFIEUAERU-JOCHJYFZSA-N 459.612 3.093 0 40 JGAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 223791263 GSWXTYSFYLLADV-FQEVSTJZSA-N 452.960 3.186 0 40 JGAB CC(C)(C)c1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224457559 JBJPIEULOKCYIN-UHFFFAOYSA-N 474.623 3.133 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224754119 NWSJHILXDRWJLU-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)s1 224781334 QMHNNOLLBJVFTN-UHFFFAOYSA-N 468.564 3.071 0 40 JGAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225275840 NDAPIMNFFYUCAE-AEFFLSMTSA-N 452.960 3.149 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230487 SQQMWRCMDHIMKY-GFXAMXPBSA-N 486.524 3.222 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NC[C@@H]1CCCO1 408597578 ZKFRYTIHGTUFIP-KRWDZBQOSA-N 464.971 3.156 0 40 JGAB CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Cl)ccc21 408601162 AGZCUFGNDZCUNX-UHFFFAOYSA-N 463.719 3.434 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 408613163 VRZSTOGJPYOVGS-UHFFFAOYSA-N 488.393 3.164 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 408652301 CFCFYMCTZPAUNF-ATEVHTGXSA-N 480.520 3.369 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3nnc(C(C)C)s3)[C@H]21 604419701 VHKNGYUYROWDHD-NRFANRHFSA-N 493.545 3.432 0 40 JGAB CC(C)Cc1cc(C(=O)N2CCC3(CC=CCc4ccccc4OCCNC3=O)CC2)nc(O)n1 2037879814 RBHZJPRYILYJAL-UHFFFAOYSA-N 478.593 3.301 0 40 JGAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1 2967968 PJDFICYTYKCMAB-FQEVSTJZSA-N 493.589 3.127 0 40 JGAB CCOC(=O)c1cc(-c2ccc(OC)cc2OC)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1 3329072 ISQVPYBUBQWDGS-UHFFFAOYSA-N 475.501 3.004 0 40 JGAB COc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 3329707 KBUAAUWGZMXLND-UHFFFAOYSA-N 465.833 3.072 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2ccccc2)cc1 3530526 XJCYQMJRHUBOAV-UHFFFAOYSA-N 465.527 3.414 0 40 JGAB COCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC 4355862 RMEBRZNMRWUYCG-UHFFFAOYSA-N 475.546 3.424 0 40 JGAB CN(C)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6198546 PPZJRZPWZPMRQV-UHFFFAOYSA-N 452.580 3.085 0 40 JGAB COc1cc(C(=O)N(CCCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc(OC)c1OC 8586295 YBZYJVKPCHCDAM-UHFFFAOYSA-N 454.523 3.196 0 40 JGAB CCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8718671 OIUFEKLXSGSGGN-DLBZAZTESA-N 480.656 3.007 0 40 JGAB Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 9335675 SWLSTXNXOCHJLE-UHFFFAOYSA-N 461.551 3.204 0 40 JGAB Cc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 9443964 MNUASYCRKSQKHB-UHFFFAOYSA-N 458.458 3.052 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9465209 NPGBKSQMJYBDEZ-UHFFFAOYSA-N 462.568 3.207 0 40 JGAB CCn1c(SCCOc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9466223 MUQUWPQQLPRDSO-UHFFFAOYSA-N 465.572 3.387 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9494411 QXXHRPNPFABZMZ-GOSISDBHSA-N 468.513 3.246 0 40 JGAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cc(=O)n2cc(Br)ccc2n1 9536830 IJKFDXXGWBSEGL-UHFFFAOYSA-N 489.329 3.453 0 40 JGAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(N2CCCCCC2)cc1 9616532 JZLDPTOLTXRHQC-UHFFFAOYSA-N 470.595 3.111 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1 9747683 HZKYKRNOPKQKGW-GOSISDBHSA-N 467.950 3.167 0 40 JGAB CCCCn1nnnc1COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9958138 QYFSHFUKCIQWRJ-UHFFFAOYSA-N 481.937 3.101 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2c(C)nn(C)c2C)NC(=O)N[C@H]1c1ccc(Cl)cc1 10199301 VCXAQEUYBJZRCF-NRFANRHFSA-N 474.945 3.037 0 40 JGAB Cc1oc(-c2ccccc2)nc1COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 10388622 LQHPSHVUIMQEFO-UHFFFAOYSA-N 497.573 3.007 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1 12490553 TWYQKVNKNBXCFA-OAQYLSRUSA-N 452.486 3.233 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 12556453 WLNDUANGXMLEFZ-XMMPIXPASA-N 472.655 3.387 0 40 JGAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)C(=O)NC2CCCCC2)o1 12641499 KVUPVCQWLOJANH-NRFANRHFSA-N 454.571 3.417 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3coc4cc5c(cc34)CCC5)cc2)CC1 12763641 AQPVZFHLBRWBJL-UHFFFAOYSA-N 453.564 3.039 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)CCc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 12792663 ZYJNXTJFVXQRGC-UHFFFAOYSA-N 472.520 3.472 0 40 JGAB Cc1cc(C)cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)c1 12906770 LSCNHLWOCGWJQO-UNOMPAQXSA-N 455.511 3.025 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1 13042536 DELPIUYWJRWALK-FQEVSTJZSA-N 498.626 3.427 0 40 JGAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 13058110 GLFFDUIYBJYUDC-HUUCEWRRSA-N 487.557 3.422 0 40 JGAB CC(C)CCN(C(=O)CN1CCC[C@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13062900 MVILYDUFXUHTDX-FQEVSTJZSA-N 495.649 3.445 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)C1 13096646 BWIUISNMIRCOOC-QGZVFWFLSA-N 496.555 3.483 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2cccs2)N(C)C)cc1S(=O)(=O)NC1CCCC1 13121456 HPIWVQUABAJRFZ-KRWDZBQOSA-N 451.614 3.010 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccccc1 13508714 QFRYDRQKKMVXJN-SANMLTNESA-N 487.560 3.367 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NC(C)(C)C)C2)cc1 13679278 ZHBRXAXGGMQRKI-KRWDZBQOSA-N 473.595 3.263 0 40 JGAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 14200783 COPPVDVEDHQJMK-HXUWFJFHSA-N 455.268 3.229 0 40 JGAB COc1ccc(COC[C@@H](O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 14200920 WYUIGKIVPLUWAU-IBGZPJMESA-N 469.504 3.207 0 40 JGAB O=C(CNC(=O)C1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1Br 14230691 WWAODTZHHKITIV-UHFFFAOYSA-N 450.358 3.118 0 40 JGAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)C1 15910728 JAQBUDHCTZCBLL-HOTGVXAUSA-N 485.562 3.202 0 40 JGAB O[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(c2ccccc2F)CC1 19938635 ABAPOPFDZVFNEV-GOSISDBHSA-N 453.352 3.167 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1OC 20005150 BPJZNRAFXPQEND-JOCHJYFZSA-N 468.575 3.218 0 40 JGAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21 21390571 QXAUYNHPCJBJRY-UHFFFAOYSA-N 465.513 3.201 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)cc1 22428661 PNVNXRGWJFHFLJ-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB CCOc1cc(CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc(Br)c1OC 22791388 XXVKSNXITHCHJP-ROUUACIJSA-N 482.463 3.479 0 40 JGAB O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1)N1CCCCC1 22912264 YTLKPHHBCJXQKX-HXUWFJFHSA-N 485.679 3.117 0 40 JGAB C[C@@H](CC(=O)N1CCN(c2ccc(F)cc2)CC1)CC(=O)N1CCN(c2ccccc2F)CC1 23201828 BUNKQFPXNOBNGH-FQEVSTJZSA-N 470.564 3.379 0 40 JGAB O=C(Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2ccccc21)NCc1ccc(F)cc1 33170719 ZWQIGCQMSSESEX-UHFFFAOYSA-N 450.491 3.290 0 40 JGAB O=C(CC[C@H]1N=C(O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)Nc1ccc2c(c1)OCCO2 36569503 WTRMUFPNOFPWLU-LJQANCHMSA-N 466.469 3.164 0 40 JGAB Cc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 38655109 SMWJLZSMNOANGC-UHFFFAOYSA-N 455.605 3.497 0 40 JGAB Cc1cc(C(=O)N2CCN(CCSc3ccccc3)CC2)cc(S(=O)(=O)N(C)C)c1C 40115310 PEFBXJJQZMUDIZ-UHFFFAOYSA-N 461.653 3.104 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 40457591 UWMJOBBXRLVVRF-UHFFFAOYSA-N 485.606 3.042 0 40 JGAB Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)NCc4ccccc4Cl)n3C)c(C)nc2c1 41078198 JCRNKDDADFLZSY-UHFFFAOYSA-N 482.997 3.093 0 40 JGAB Cc1ccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5C)CC4)nccn3c2=O)cc1Cl 49400120 KKNVMLPOPXQAAR-UHFFFAOYSA-N 491.983 3.127 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4cnccn4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898952 XGGWJNSLHLAHIR-FNHYINLWSA-N 494.636 3.359 0 40 JGAB biogenic,in-vitro CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 96437984 ZFLYNKFOXOVZEW-GOSISDBHSA-N 457.596 3.346 0 40 JGAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(C)c12 100820389 SASSMNAWVUFIRT-AGNUNMGFSA-N 489.619 3.178 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CCCC(=O)O)C(=O)[C@@H]21 101175597 TZMMGIJYLMFQJV-LWLMADIPSA-N 484.599 3.083 0 40 JGAB O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 135909674 XNTDXEVKPQUSSA-RQNQAMLKSA-N 460.438 3.220 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cccc(OC)c1)S(C)(=O)=O 224825424 AQPVHCOQSOURJC-MGPUTAFESA-N 450.557 3.134 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1 225007936 YEFXOQKPSWEATP-UHFFFAOYSA-N 451.976 3.362 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225179242 HTYPWHQCONECEH-NRFANRHFSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225185168 YINBPBXRZSQKJW-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225472928 NVLFGGYSMYHJMN-HXUWFJFHSA-N 481.618 3.402 0 40 JGAB CN(CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1)C1CCCC1 257303151 SFZQRWANBPOYMI-CVDCTZTESA-N 478.033 3.059 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1Oc1ccccc1 260893031 GDYMVDHRGIAVAM-IBGZPJMESA-N 468.531 3.201 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)cc1Cl 408561420 SGTOMAFAPOACEB-UHFFFAOYSA-N 461.927 3.240 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 408593640 MYMXXKXWPMQZLS-CYBMUJFWSA-N 454.932 3.221 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)c(OC)c1 408660428 LKRIAXGERGZEAL-CDHQVMDDSA-N 480.517 3.425 0 40 JGAB 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LXCHSSNPAHDITC-PMACEKPBSA-N 467.503 3.093 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCO2 224908939 PJKWVMNTVWBVGT-UHFFFAOYSA-N 492.604 3.354 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225081329 LRSYMKKKZJQLGF-LEWJYISDSA-N 473.639 3.256 0 40 JGAB O=c1sc2cc(S(=O)(=O)NCCCn3ccnc3)ccc2n1Cc1ccc(Cl)cc1 225790982 KEEKBQUOTHYRHJ-UHFFFAOYSA-N 462.984 3.330 0 40 JGAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@H](c2ccnc3nccn23)C1 257229527 FYLGECUEJHNCCX-HKUYNNGSSA-N 453.518 3.320 0 40 JGAB Cc1cc(C(=O)N2CCC3(CC2)C[C@H](Cc2ccccc2)N(C)C3=O)nc(N2CCCCC2)n1 257238553 HLNZQCUCWHSFEV-QFIPXVFZSA-N 461.610 3.471 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 260896330 DIKJEWCGLFYTBD-HXUWFJFHSA-N 473.639 3.256 0 40 JGAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)C1=O 408600974 HYNXGUZNRRTTBW-WQRHYEAKSA-N 465.524 3.405 0 40 JGAB COC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 408626568 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YYZVNETZPAGKAJ-UHFFFAOYSA-N 481.574 3.281 0 40 JGAB CNC(=O)C12CCCCN(C(=O)c3ccccc3OC)CCOc3ccccc3C(=O)N(CC1)CC2 643574164 GIMMLNMXMWESFZ-UHFFFAOYSA-N 493.604 3.369 0 40 JGAB CC(=O)N[C@H](Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)c2ccccc2Br)CC1 1325350 UBQBAJNYVOQZDO-JOCHJYFZSA-N 486.410 3.098 0 40 JGAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(Br)cc1F 2664118 MSWQUBJYFJGWQK-KRWDZBQOSA-N 459.275 3.171 0 40 JGAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)N1CCOCC1 2720913 JTUQZRMKDDQMRF-UHFFFAOYSA-N 454.939 3.471 0 40 JGAB CC(C)Cn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 3446131 YNWPOENGRXMYDN-UHFFFAOYSA-N 478.496 3.317 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 4176478 BHOPTXQDKWCXCT-GEAYVMQXSA-N 454.320 3.494 0 40 JGAB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@H]23)cc1 4235719 TWEYIEVGYXOLFF-HBUYNFGHSA-N 497.573 3.420 0 40 JGAB biogenic,in-vitro CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 6501409 DRTXYSZTHGOJII-QGZVFWFLSA-N 457.600 3.315 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)CC1 9190987 SNNMRMGGLQROBK-UHFFFAOYSA-N 459.568 3.191 0 40 JGAB CN(CC(=O)N1CCN(C(=O)c2ccccc2Cl)CC1)S(=O)(=O)c1ccc2ccccc2c1 9253295 UFUGMLPHSCAKQZ-UHFFFAOYSA-N 485.993 3.098 0 40 JGAB Cc1ccccc1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 9255690 GWRILQSNOKITQE-IAGOWNOFSA-N 450.988 3.419 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O 9466137 RYEHZSMBHWOCTN-RGEXLXHISA-N 469.494 3.367 0 40 JGAB CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)CC(C)(C)OC4)CC1 9499884 JBEBJSZMYLEKRW-UHFFFAOYSA-N 471.612 3.092 0 40 JGAB COc1ccc(Br)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C)c(C)c3)c2n1 9739152 IVDYKMSVUXSSKV-UHFFFAOYSA-N 468.311 3.263 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748564 NUOJNPXRPSJEEW-FQEVSTJZSA-N 475.586 3.385 0 40 JGAB CC(C)n1ncc2c(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc(C3CC3)nc21 9783132 KWGQZGWDFQJLNK-UHFFFAOYSA-N 469.567 3.163 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3cc4cccc(OCC)c4oc3=O)n2)cc1 9844405 MSPODNAHIHIJLO-UHFFFAOYSA-N 475.501 3.244 0 40 JGAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9948981 QBBKQVGYDOIKNH-IBGZPJMESA-N 461.653 3.434 0 40 JGAB O=C(CSc1nc(=O)n(Cc2cccs2)c2c1CCCC2)NCc1ccc2c(c1)OCO2 10186743 GCUFTZXJCONYNV-UHFFFAOYSA-N 469.588 3.369 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)NCC1(c3ccccc3)CCCC1)c(=O)n2Cc1ccccc1 10192200 CQPFCVQQWFYDRW-UHFFFAOYSA-N 485.588 3.056 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1Cl 10926201 OJTXZNZONFCSBF-UHFFFAOYSA-N 485.006 3.230 0 40 JGAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)CSCc5ccccc5)CC4)ncnc32)cc1 11665830 NXPBVRFAZQOYOL-UHFFFAOYSA-N 459.579 3.101 0 40 JGAB CCOC(=O)c1sc(NC(=O)COCC(=O)Nc2cc(C)c(C(=O)OCC)s2)cc1C 11847466 QTIHSVKBICOIIP-UHFFFAOYSA-N 468.553 3.374 0 40 JGAB CC(C)CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)cc1 12798069 RMFKYWCEKWRAHB-UHFFFAOYSA-N 466.581 3.018 0 40 JGAB O=C(Nc1ccccc1O)C1CCN([C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)CC1 12798474 JEGBHPTZPZZHSS-GOSISDBHSA-N 477.439 3.273 0 40 JGAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12908629 RHUUKIAQSQJSGS-UHFFFAOYSA-N 472.494 3.004 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12935220 NZNHZHACRRPYNO-UHFFFAOYSA-N 460.552 3.398 0 40 JGAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12937588 DHTPUWMAWXNGJT-UHFFFAOYSA-N 461.490 3.086 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)NCCCCOc2ccc(OCc3ccccc3)cc2)CC1 13011703 XZMHDYDVPULJHM-UHFFFAOYSA-N 460.596 3.212 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1)N1CCCC1 13110019 OXJOOSXLNUVUOF-NRFANRHFSA-N 492.619 3.158 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 13613043 DFMHNIWFHWFUQU-UHFFFAOYSA-N 464.971 3.255 0 40 JGAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 13688516 GNESTOGXWNRXKC-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 13731511 RLMZFHMBOXHXAE-FMIVXFBMSA-N 464.591 3.244 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 14083503 GZGWMXPQTHVEGA-SANMLTNESA-N 459.550 3.049 0 40 JGAB Cc1nc(Cc2nn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c(=S)o2)cs1 14250437 PMIZIIKLHOQICN-KPKJPENVSA-N 477.637 3.137 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1 14401987 BQBWAKUBTVDXIS-WEVVVXLNSA-N 459.587 3.230 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC 16770505 JQVRZSOEXYHTIG-BEFAXECRSA-N 468.506 3.285 0 40 JGAB CCn1c(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 17757059 FVPSDVTUQLFMNU-UHFFFAOYSA-N 493.969 3.478 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)cc1OC 20011290 DVFUFCLYUDIBSJ-UHFFFAOYSA-N 486.565 3.393 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20035679 NWBPNEVXRLRYGJ-IRLDBZIGSA-N 474.623 3.253 0 40 JGAB CSc1cccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1 20416322 OKJOMYBOYKPYBG-UHFFFAOYSA-N 495.627 3.373 0 40 JGAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NCC(C)(C)N4CCOCC4)n3C)cc2C1 22090321 IPBUPSWNGKONDP-MRXNPFEDSA-N 477.700 3.378 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)OCc2cn3cc(Cl)ccc3n2)cc1 22324227 HMQGTDSCKGKSFN-UHFFFAOYSA-N 463.943 3.334 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)o3)c(=O)n2[C@@H]1c1cccs1 22705743 SXGQLISJPJMUKZ-XMJIKXADSA-N 469.588 3.053 0 40 JGAB COc1ccc(F)cc1CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 23907717 FVUMDXIDTPYPTG-QFIPXVFZSA-N 465.525 3.113 0 40 JGAB Cc1cc(C)c2c(O)nc(S[C@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)nc2n1 24754745 XVFIRUSCUBPQNT-CQSZACIVSA-N 475.596 3.025 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24992601 SMIAZYMAGLQVIZ-IRXDYDNUSA-N 453.655 3.164 0 40 JGAB C[C@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)oc2=S)C[C@H](C)O1 25158972 JJXRKAOEKWPGOS-HOTGVXAUSA-N 452.602 3.114 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2F)CC1 29022348 PMHWTMGOKPFCOL-UHFFFAOYSA-N 463.575 3.217 0 40 JGAB COc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 30755172 UURRKVNBVRLZGW-QHCPKHFHSA-N 458.624 3.419 0 40 JGAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccc(OC)cc2)c(C(=O)OCC)c1C 32109320 XHTDSUPJMMPWGN-UHFFFAOYSA-N 480.564 3.311 0 40 JGAB CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)OC(C)(C)C 32124047 FLVRUHXPQCZYOV-CEMLEFRQSA-N 472.630 3.051 0 40 JGAB biogenic CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1 32824884 XTWYRAFBZXARRS-HDICACEKSA-N 494.592 3.212 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)sc(C(C)=O)c1C 34863521 FXBUYEGNZQAAEF-UHFFFAOYSA-N 493.335 3.366 0 40 JGAB CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccccc3Cl)c2-c2ccncc2)CC1 38487885 GVAXSFWTUCXVEO-UHFFFAOYSA-N 454.918 3.333 0 40 JGAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)NC[C@@H](c3ccc(F)cc3)N(C)C)CC2)c1 40157498 HZRFGEWYSCFKQZ-QHCPKHFHSA-N 457.546 3.114 0 40 JGAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43741595 BKRHVWHDGNHSKR-KIHHCIJBSA-N 468.465 3.449 0 40 JGAB biogenic O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945238 PNBIHIMYHCCEFY-HSZRJFAPSA-N 450.583 3.266 0 40 JGAB Cc1cc(C)cc(C(=O)NCCn2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)c1 56965554 CBHCNFPHPKEGNO-UHFFFAOYSA-N 469.593 3.195 0 40 JGAB O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)OCc1ccccc1 57360856 AIIISGRPGUWKRK-UHFFFAOYSA-N 452.482 3.223 0 40 JGAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(CCc3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 62620723 JYISRZJLUQITTG-OZXSUGGESA-N 481.549 3.181 0 40 JGAB COc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301246 PYEJTRZAMCYLNS-UHFFFAOYSA-N 461.440 3.420 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(c2ccccc2Cl)CC1 72329668 CUBHOFGMHLHLBR-UHFFFAOYSA-N 478.940 3.065 0 40 JGAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c2cc1Cl 89609041 GTGZTCYSJWQXOX-UHFFFAOYSA-N 450.919 3.400 0 40 JGAB COc1ccc(CN(CC(=O)O)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c(O)c1 95627602 SRIOFQDXHFCTFI-UHFFFAOYSA-N 490.512 3.353 0 40 JGAB NC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1 96115894 ONGXEANLEBVGFT-ZJSXRUAMSA-N 456.454 3.189 0 40 JGAB biogenic CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2CC 100821024 TWRDGPJEDIZNLD-VHXPQNKSSA-N 487.603 3.425 0 40 JGAB N#C[C@H](c1ccc(Cl)cc1)c1c(Cl)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1Cl 144277665 AHUKSKRPLYKKLC-LLVKDONJSA-N 451.653 3.235 0 40 JGAB in-vitro CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223668323 RADYMPVLBUXGLP-LJQANCHMSA-N 477.602 3.234 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 224206051 APMWVMDJEOCJEV-UHFFFAOYSA-N 459.612 3.380 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)Cc1ccccc1Cl 224639251 KGTHMLIHYIPVPR-UHFFFAOYSA-N 450.004 3.014 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1 224989013 KTDGARPNQZODMF-UHFFFAOYSA-N 458.367 3.235 0 40 JGAB S=C(NC[C@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225909072 WCBPZXAAVWAVLX-GOSISDBHSA-N 479.635 3.446 0 40 JGAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N1CC[C@H](c2ccccc2)C1 245060751 PZOZCTZPZRHVCU-DEOSSOPVSA-N 496.611 3.070 0 40 JGAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)[C@@H]2COCCN2C2CCOCC2)CC1 257269155 MOUQQUBPKWDCRM-QFIPXVFZSA-N 466.582 3.163 0 40 JGAB Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)n1 257304603 SMJFMSSVXQCAGH-AREMUKBSSA-N 465.598 3.046 0 40 JGAB COc1cccc([C@@H]2CN(Cc3ccccc3)C(=O)C23CCN(CC(=O)Nc2ccn(C)n2)CC3)c1 257335353 YJUPBRFNRAMNMI-DEOSSOPVSA-N 487.604 3.276 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccccc32)cc1 260937138 PDRZXYUPPNEDJZ-RUZDIDTESA-N 496.585 3.464 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCO3)C1 408587501 DBKOPVVROZSTAJ-ZDUSSCGKSA-N 452.916 3.117 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCn2ccnc2)c(Cl)c1)c1ccccc1 408597984 YNCYZQUTUYYGDH-KRWDZBQOSA-N 476.986 3.161 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)cc2)no1 408660501 LVKGGFQYJRFVOI-KSEOMHKRSA-N 487.512 3.852 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)cc1 409169716 RFNHAZOFGYZKSU-FXAWDEMLSA-N 473.643 3.421 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)C2CCOCC2)CCO1 585286704 QLHZTVZIJZRMRA-HHHXNRCGSA-N 484.568 3.277 0 40 JGAB C[C@H]1Cc2ccccc2N1CCNC(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1 589771538 DDTIVYRGLZXAHN-ZWKOTPCHSA-N 476.577 3.462 0 40 JGAB NC(=O)c1ccc(Oc2ccc(C(=O)NC[C@@H](Cc3ccccc3Cl)C(N)=O)cc2)cc1 593972784 NJVXNCSEMDDEIE-GOSISDBHSA-N 451.910 3.305 0 40 JGAB Cc1ccc(N[C@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1C 956025 RDOQXPLXXHJREO-GOSISDBHSA-N 490.796 3.373 0 40 JGAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2096252 HLTYOSXGJALPLI-FPTDNZKUSA-N 460.486 3.342 0 40 JGAB biogenic CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1 2723524 PWJJLEATTOTWRQ-UHFFFAOYSA-N 474.539 3.427 0 40 JGAB Cc1c(-n2c(SCC(=O)N[C@@H](C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 3426442 XVQPAATVTGKSDV-KRWDZBQOSA-N 491.617 3.436 0 40 JGAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccco1 4383613 GZZFUMZXCCWZTC-HXUWFJFHSA-N 499.593 3.366 0 40 JGAB CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1 6148980 UJSFWEXZTGLPTR-XMMPIXPASA-N 472.549 3.155 0 40 JGAB Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1 8635329 PNMAMYFSZLADQK-ZRBLBEILSA-N 450.608 3.385 0 40 JGAB biogenic,in-vitro C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)OCO2 8882374 GMYFNOMQOUBYFT-RDJZCZTQSA-N 467.547 3.101 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1OC 8897807 BGSWFLMPRONZOH-UHFFFAOYSA-N 494.573 3.386 0 40 JGAB O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8965832 CTKHMDZWAHPCEC-UHFFFAOYSA-N 495.513 3.195 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)s3)c(C)c2)CC1 9222588 QXDBTXZZQAAZSR-UHFFFAOYSA-N 471.048 3.111 0 40 JGAB COc1ccc(NC(=O)COc2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 9284531 HOXQHPFWMAZIMQ-UHFFFAOYSA-N 475.350 3.040 0 40 JGAB CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9289725 SGLLSLCIMQIWEI-JTQLQIEISA-N 465.992 3.333 0 40 JGAB Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1S(=O)(=O)N(C)C 9373562 OKTWEFHOWLNZMC-CSKARUKUSA-N 481.368 3.203 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9466710 FZBZXKPLWOFWAP-LJQANCHMSA-N 485.635 3.256 0 40 JGAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1Cc1ccccc1 9516380 UTJJZZLVAYKLLA-GOSISDBHSA-N 470.620 3.114 0 40 JGAB Cc1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9517507 XRHQAACGYNFVTI-UHFFFAOYSA-N 487.585 3.074 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccc(Cl)c(Cl)c1 9593145 VEUDLPKYRYLDLK-UHFFFAOYSA-N 473.378 3.295 0 40 JGAB COc1cc(C(=O)OCC(=O)NC(C)C)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 9613408 PUBCMKSMMHHKRU-UHFFFAOYSA-N 468.428 3.413 0 40 JGAB CSCC[C@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1nc2ccccc2[nH]1 9635142 RAASQRSTDOFJFC-ZDUSSCGKSA-N 451.346 3.259 0 40 JGAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n1C1CC1 9730282 DXCJIYMOHGWEHF-UHFFFAOYSA-N 457.581 3.477 0 40 JGAB Cc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9745845 XFAPTNCCZIPAQP-HSZRJFAPSA-N 485.650 3.286 0 40 JGAB CCOCCCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12 9831485 KYPTVPFRNUFCGW-UHFFFAOYSA-N 467.957 3.221 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCCC1 9876072 MQRMUPUSMYGVLE-UHFFFAOYSA-N 491.639 3.404 0 40 JGAB CNC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)c1ccccc1 9877273 AKXVVIUZERHMGO-IBGZPJMESA-N 468.583 3.157 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 10337039 KOFRPOQOMOZFRI-UHFFFAOYSA-N 496.969 3.407 0 40 JGAB Brc1cc2c(cc1CSc1nnc(N3CCOCC3)n1C1CC1)OCCO2 11771841 GZPXPIGGPKQHDP-UHFFFAOYSA-N 453.362 3.276 0 40 JGAB CCSc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 12071647 FWQPWOOVIXCLQO-UHFFFAOYSA-N 451.527 3.322 0 40 JGAB CCOc1ccc(NC(=O)c2cncn2-c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC1 12603396 MKYIUXBRRBBQKX-UHFFFAOYSA-N 458.515 3.447 0 40 JGAB COc1cc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 12688933 HLBNJUOWAKFSHN-MRXNPFEDSA-N 458.486 3.267 0 40 JGAB O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1F)Nc1ccc(F)cc1 12710227 OSJCWNVBJFFIBP-UUWRZZSWSA-N 491.560 3.134 0 40 JGAB CCOc1cc2c(cc1NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)O[C@@H](C)C2 12731347 MGKYIDSFHOAEQF-LBPRGKRZSA-N 480.348 3.200 0 40 JGAB O=C(NCc1ccccc1OC(F)F)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12816135 UQQUFGKDCDWNFR-UHFFFAOYSA-N 464.534 3.494 0 40 JGAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)CN1C(=O)c2ccccc2S1(=O)=O)OCCO3 12856749 LXECACCIJPWENZ-INIZCTEOSA-N 482.558 3.018 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 13131459 SHLZAKZNRSUFNU-UHFFFAOYSA-N 474.590 3.234 0 40 JGAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495476 QZHAPWWYUMDJSK-QNWVGRARSA-N 466.586 3.134 0 40 JGAB Cc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13505447 VRLAUQKCRORJMO-XMMPIXPASA-N 456.550 3.365 0 40 JGAB CCOc1ccccc1[C@H](C(=O)NC1CCCCC1)N(CCOC)C(=O)CNC(=O)c1ccco1 13508013 CBXIYBNAPNEGQM-XMMPIXPASA-N 485.581 3.073 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@@H](C(=O)NCC1CCC(C(=O)O)CC1)C2 13548649 XBROEIKBUIJUKW-LADRWXRNSA-N 476.570 3.373 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 13786230 UKSMXHCDOPSMEB-SQWLQELKSA-N 494.610 3.335 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 14227664 NJSVVSINVJWLHV-NRFANRHFSA-N 485.650 3.298 0 40 JGAB COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(S(N)(=O)=O)c1 16158019 MMXHNQFAZZLYOA-UHFFFAOYSA-N 464.135 3.120 0 40 JGAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n(-c2nc(O)c3cnn(-c4ccccc4)c3n2)n1 17011754 DHCVAUAASOQZMP-QGZVFWFLSA-N 494.515 3.007 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1C 23078732 SIRZLYYLDZXKBN-OALUTQOASA-N 450.601 3.037 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(Cc2ccccc2)CC1 23956158 MCCLHKVACIWCHQ-UHFFFAOYSA-N 461.587 3.396 0 40 JGAB C[C@@H]1CN(Cn2nc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)oc2=S)C[C@@H](C)O1 25158956 JJXRKAOEKWPGOS-HZPDHXFCSA-N 452.602 3.114 0 40 JGAB COc1ccc(S(=O)(=O)NCCNC(=O)c2cc(-c3ccccc3F)nc3onc(C)c23)cc1 28005518 FNKYPBDPYOXAIE-UHFFFAOYSA-N 484.509 3.054 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 30853290 QYIVEVGJGWEKOI-UHFFFAOYSA-N 495.395 3.401 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 32124145 PNPVAWQXTCPVHP-UHFFFAOYSA-N 467.478 3.065 0 40 JGAB biogenic COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 32772849 AWISJFKITAHVEH-CQSZACIVSA-N 471.469 3.463 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1Br 33572487 XVRGUVUQHJMJFI-UHFFFAOYSA-N 463.401 3.336 0 40 JGAB COc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccccc4OC)no3)c2=O)cc1 48985874 FEJIISBNVVYJLX-UHFFFAOYSA-N 462.487 3.329 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 57064243 WDAXUVKVLCCJFH-UHFFFAOYSA-N 450.539 3.341 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1C 57486449 UQNHULWUOAWFQO-UHFFFAOYSA-N 463.515 3.257 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286021 CLVYQQKWPFQHDY-QHCPKHFHSA-N 470.520 3.267 0 40 JGAB Cc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)CC2)cc1 72328333 OIAFBRSILNZEMU-IBGZPJMESA-N 462.015 3.398 0 40 JGAB CSCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)oc2ccccc12 95392688 VFCDDGIEHSAUGD-UHFFFAOYSA-N 459.593 3.484 0 40 JGAB Cc1cc(NC(=O)CSCC(=O)/N=c2\sc3cc(Br)ccc3n2C)no1 100825422 GSKWJJHEOBYPGE-MNDPQUGUSA-N 455.359 3.098 0 40 JGAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)c1ccc(Cl)cc1 103459888 NCMAQZGVVWQPPE-CLAROIROSA-N 450.922 3.445 0 40 JGAB COc1cc([C@H](c2cc3c(cc2OC(C)=O)OCO3)C(C(C)=O)C(C)=O)cc(OC)c1OC(C)=O 104265640 ANKZZKZFEYSPNO-XMMPIXPASA-N 486.473 3.209 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222520410 LRVMRGVFOFNRLV-INIZCTEOSA-N 483.993 3.189 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222732382 NKQGTKMNTGUCMJ-KRWDZBQOSA-N 495.592 3.371 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 223193249 AFMNOYUMWLNOMC-JOCHJYFZSA-N 473.639 3.483 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223235411 KCJZBQQRWQKZJG-HXUWFJFHSA-N 481.565 3.064 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 224280939 RUUSNBMPIFOKCW-HXUWFJFHSA-N 466.003 3.050 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224680051 WWDKFLMCMGLLPW-SFHVURJKSA-N 480.030 3.358 0 40 JGAB C[C@@H](COc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225046610 RMUYMJQNOARLCR-LBPRGKRZSA-N 452.945 3.190 0 40 JGAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(OC)cc1)S(C)(=O)=O 225282700 VTNKCURDPCDNPK-QFIPXVFZSA-N 460.596 3.104 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1Br 225358581 BVWBCYJJXBSYSC-UHFFFAOYSA-N 467.370 3.372 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225433574 CZSCLHYJKYSIFC-QFIPXVFZSA-N 494.057 3.482 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225705748 YERNQKBVFAQCJO-JOCHJYFZSA-N 459.612 3.093 0 40 JGAB Cc1ccccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257321169 WAKCTQOZIMHKSU-RDPSFJRHSA-N 453.558 3.208 0 40 JGAB C[C@H](Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)O)cc(O[C@@H](C)C(=O)O)c3c2=O)cc1)C(=O)O 263583717 VDGZSGYBLOIURE-XQQFMLRXSA-N 486.429 3.016 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1 408642961 QAOVLVDKOYVXMM-NPFVIJTESA-N 462.502 3.333 0 40 JGAB Cc1c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408656018 IGCXCXPBMWDHQD-UKTVDESPSA-N 497.773 3.312 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCn1ccnc1C 585271736 JMELUQOAVXGMPV-SANMLTNESA-N 485.556 3.061 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cc(C)cn1 585274860 PTURNKFXXBOSPE-AREMUKBSSA-N 485.556 3.061 0 40 JGAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c1 630822 DRSZOACLWAXRDP-JKALPCAWSA-N 454.573 3.257 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2cc(Cl)ccc2OC)cc1OC 886605 ODKPVXJDPPXBRB-UHFFFAOYSA-N 494.953 3.471 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1 3285235 SXDFUYSWXGEVES-UHFFFAOYSA-N 474.560 3.310 0 40 JGAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1 9005355 IYVQWEHLQCSZRS-QFIPXVFZSA-N 460.577 3.201 0 40 JGAB COc1ccc(Cc2nnc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)s2)cc1 9667465 KYIQZJYWIRMXHZ-QGZVFWFLSA-N 454.527 3.306 0 40 JGAB COc1cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n3nc(C)nc3c2cc1OC 9681598 BAPPWYNVXKRODK-UHFFFAOYSA-N 478.578 3.044 0 40 JGAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cs1 9950329 VPYHEJGYWLQTNV-UHFFFAOYSA-N 471.604 3.318 0 40 JGAB COc1ccc(C(NC(=O)Cn2nnn(-c3ccccc3Cl)c2=O)c2ccc(OC)cc2)cc1 10198581 FCXDJSAYSPNTRD-UHFFFAOYSA-N 479.924 3.005 0 40 JGAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Cl)s3)=C2C(=O)OC)cc1 10273564 USIWNGHNZYZHGS-QGZVFWFLSA-N 470.956 3.055 0 40 JGAB COc1cc(Br)c(CCNC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1OC 10456319 XXTGZCBGFFBVSO-UHFFFAOYSA-N 472.339 3.293 0 40 JGAB CCN1CCN(c2ccccc2NS(=O)(=O)c2cc(Br)ccc2OC)CC1 12552011 ZDYQRWOCXRHTCL-UHFFFAOYSA-N 454.390 3.400 0 40 JGAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2nccn2C)cc1 12580083 RYUHXQLMUZOCOI-QHCPKHFHSA-N 482.606 3.044 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1OCC 12760288 JXNGNYRFCROBET-UHFFFAOYSA-N 471.579 3.420 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N(Cc1ccccc1)Cc1ccco1 12908792 HYFOTGWGWBPETB-UHFFFAOYSA-N 489.544 3.093 0 40 JGAB Cc1ccccc1CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12928889 DRMUADLJQHPMNM-UHFFFAOYSA-N 457.379 3.295 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 12939754 NKSXBMJCPNRKNF-KRWDZBQOSA-N 452.408 3.002 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nnc(C2CCCCC2)s1 13011677 IJCBNZNBWAONFZ-DHZHZOJOSA-N 462.597 3.259 0 40 JGAB O=C(c1ccco1)N1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 13504762 JRRLIIBQESJHGD-JOCHJYFZSA-N 464.476 3.140 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13677955 WZBGJKDMIMXLBL-QFIPXVFZSA-N 466.515 3.209 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 14120348 PRSDTGXUTUGXKH-IUODEOHRSA-N 457.618 3.446 0 40 JGAB Cc1sc2nc(CS[C@@H](C)C(=O)N3CCC(C(=O)N4CCCCC4)CC3)[nH]c(=O)c2c1C 14183373 DHXKGTRRKQEQKE-INIZCTEOSA-N 476.668 3.474 0 40 JGAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1[C@@H](CO)[C@H](O)c1ccccc1 16778389 IBRLNTRMFORZEL-XUZZJYLKSA-N 467.529 3.364 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2Cl)CC3)cc1 17050847 FCICHBREWOZKCY-UHFFFAOYSA-N 452.935 3.441 0 40 JGAB CCN(CCO)c1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20357513 JEHIVOWHIICBHF-UHFFFAOYSA-N 489.667 3.468 0 40 JGAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NC(=O)Nc1ccccc1 22195658 XYQPRPGUKJTQKM-CQSZACIVSA-N 473.532 3.443 0 40 JGAB Cc1c(NC(=O)CCSc2nnc(NC[C@H]3CCCO3)s2)c(=O)n(-c2ccccc2)n1C 22200550 WSBDLFUHSYIZAE-MRXNPFEDSA-N 474.612 3.048 0 40 JGAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22803687 OJUOEOXRABVDMY-NRFANRHFSA-N 450.627 3.203 0 40 JGAB CCCCCN(C(=O)CCC(=O)OCc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 23080058 CTACRXNSFGQCSG-UHFFFAOYSA-N 472.586 3.274 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc3c(c2)CCC3)c1 23642793 HETGHXDGIKDDBK-UHFFFAOYSA-N 456.564 3.066 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2cccs2)CC1 23736110 JISSZBMXQBUTBU-UHFFFAOYSA-N 477.652 3.279 0 40 JGAB COc1cc(C(=O)N[C@H](C(=O)NCCCN(C)Cc2ccccc2)C(C)C)cc(OC)c1OC 24110655 UAKMBCKDGZZUTN-QHCPKHFHSA-N 471.598 3.105 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(C[C@H](O)COc1cccc3ccccc13)c(=O)n2CC(C)C 25052087 CNFSSRGLFCMQMG-FQEVSTJZSA-N 464.566 3.265 0 40 JGAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 30753980 GMICMUJJZJZJJO-UHFFFAOYSA-N 456.052 3.264 0 40 JGAB CCCNC(=O)[C@H]1CN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2O1 32841574 PQTAUXQJADVWDZ-LJQANCHMSA-N 480.590 3.047 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OC)cc6OC)=NO[C@H]45)[C@H]3C2=O)cc1 33821765 MARLQCIXXTVJFL-JWTOYNMASA-N 490.512 3.055 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(Cc5ccncc5)CC4)c12)OC(C)(C)CC3 36370021 QVRCOWHRERKQKF-UHFFFAOYSA-N 477.561 3.323 0 40 JGAB biogenic Cc1cccc(NC(=O)CN2CCN(C(=O)Cc3csc(NC(=O)c4cccs4)n3)CC2)c1C 36386878 MMOXQUJTXLPMBW-UHFFFAOYSA-N 497.646 3.399 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)c(=O)[nH]c1=O 36397505 OACUICCHYXUTFP-UHFFFAOYSA-N 458.607 3.441 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)cc1 36748273 PRRHELXETDHPNO-GHAJFHELSA-N 494.500 3.089 0 40 JGAB CSc1n[nH]c(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)n1 40372823 DKUBBWNPIGYMPN-UHFFFAOYSA-N 469.328 3.006 0 40 JGAB COc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)c1 41085785 ZDKFHTNHNMCSQX-UHFFFAOYSA-N 495.992 3.438 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 44902984 RJQHLZSDHAOTGG-HNNXBMFYSA-N 452.960 3.251 0 40 JGAB COc1ccccc1NC(=O)COc1coc(CN2CCc3cc(OC)c(OC)cc3C2)cc1=O 49543281 SOXIFZQBKFWRNZ-UHFFFAOYSA-N 480.517 3.241 0 40 JGAB biogenic C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357847 QWJBLWMEWPAKJL-IBGZPJMESA-N 459.521 3.488 0 40 JGAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 67217840 SVAVUTAZTJFBLQ-UHFFFAOYSA-N 478.549 3.010 0 40 JGAB CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(Br)c(C)c2)c(=O)c1=O 67256782 YZOYKDYFFMBODW-UHFFFAOYSA-N 458.312 3.108 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 89459551 WAZIQRWQRIWZOF-RUDMXATFSA-N 470.469 3.387 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@@H]3C2=O)cc1 101272259 NXFMECPYELSGKT-IRXDYDNUSA-N 467.283 3.301 0 40 JGAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c(OC)c1 102086850 AUDMWXGOGXRDPV-XKGWRZPPSA-N 472.541 3.307 0 40 JGAB COCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@H]1CCCO1)C(=S)N[C@@H]2c1ccccc1 195557343 NNWVVUBJPMZOIY-MZYLBHOOSA-N 478.618 3.085 0 40 JGAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCCN3CCCC3=O)c2c1 215697099 MFROZWSLBKYVPF-HAHDFKILSA-N 460.534 3.076 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(Br)s1 216281652 STAGRQKKTJNONY-UHFFFAOYSA-N 481.415 3.105 0 40 JGAB C[C@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222675192 NBFOQISCDMTJMQ-LBPRGKRZSA-N 459.351 3.408 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 222706198 ZSXXPBKUZRWFIS-MRXNPFEDSA-N 462.543 3.016 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223078771 MOIZJZHKHHWEAY-OAQYLSRUSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223341760 VLTLMTIRDMIPNB-IBGZPJMESA-N 486.421 3.313 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224086736 RGJQOSZQSHXQCJ-SFHVURJKSA-N 480.030 3.296 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(-n4ccnc4C)cc3)s2)cc1 225589739 QYKVBGIJYNYWCE-UHFFFAOYSA-N 468.564 3.071 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225651064 JTLMMNDDAXNWAW-DYESRHJHSA-N 495.592 3.453 0 40 JGAB CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(OC)c(C)c1 226070807 PQEZNNWQXSKYAO-UHFFFAOYSA-N 491.013 3.444 0 40 JGAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1c1ccnc(-c2ccc(C(N)=O)cc2)n1 257293154 QOJGNQZURSYGEV-OAQYLSRUSA-N 457.534 3.115 0 40 JGAB C[C@@]1(C2CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)CN(Cc2ccccc2)C(=O)O1 257315476 VBNOQOLPUIXXFV-VWLOTQADSA-N 452.507 3.413 0 40 JGAB COc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1OC 408605763 JZZNBJDLZLPORP-UHFFFAOYSA-N 454.548 3.376 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408652150 FLBSTVWODHSYHF-YLJYHZDGSA-N 452.507 3.025 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 408654268 GDAQQUMBYMMVHE-ZRGHVXQMSA-N 460.486 3.220 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1 408668633 VFZRQRTVCMIGIW-VZPUWSDOSA-N 490.512 3.360 0 40 JGAB COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)CC1 409195755 VTFNKYZOBFNFMZ-BUHFOSPRSA-N 481.574 3.129 0 40 JGAB COc1cc(CN(C)C[C@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCCN1CCOCC1 585274750 ZYIIOTRAAYEKRR-DEOSSOPVSA-N 481.637 3.471 0 40 JGAB CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2133506 SSTKTMCDROXOIL-QKKBWIMNSA-N 478.501 3.430 0 40 JGAB biogenic COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OCC(N)=O)cc2)cc1 2407021 CQIWASINIGOKLO-RUZDIDTESA-N 484.508 3.454 0 40 JGAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(-c2ccccc2)nc1-c1ccccc1 3250545 ZUTAISMUPDIEPE-UHFFFAOYSA-N 484.512 3.274 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc2c(c1)OCCO2 3373009 NCNDLRQLJPGMOU-AWEZNQCLSA-N 476.441 3.031 0 40 JGAB CCCCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(C(=O)OC)ccc2c1=O 3451284 RLRYQMUVPFBMQC-UHFFFAOYSA-N 456.549 3.345 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134069 PFDJWSKMOOBMEB-QGZVFWFLSA-N 498.559 3.080 0 40 JGAB COc1ccc(CCNC(=S)N(CCCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1OC 6301313 QTHIVPDRMPNAEW-UHFFFAOYSA-N 483.634 3.464 0 40 JGAB COc1ccc(CCNC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1OC 6320727 CIENPVCSFMFRDO-UHFFFAOYSA-N 469.607 3.074 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)cc1 6599876 PNVPFOOGTPAQAL-UHFFFAOYSA-N 455.540 3.284 0 40 JGAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]n2)cc1C 8845277 FVBFCVCHPOCBDS-UHFFFAOYSA-N 464.507 3.242 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)CC2=O)c(OC)c1 9125835 ASVHBBGFALWJDK-MRXNPFEDSA-N 472.973 3.101 0 40 JGAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9173604 VIEPDOGEZFHOTN-OLZOCXBDSA-N 472.938 3.041 0 40 JGAB Cc1nn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 9223343 DJPYQOFYERUQSE-GJZGRUSLSA-N 489.985 3.279 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1ccc(OC)c(OC)c1 9302717 IYXJDAYXRAJGCC-JOCHJYFZSA-N 452.507 3.316 0 40 JGAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)NCc2cn3ccccc3n2)c1 9319362 GRTHRLKYAZFSAW-UHFFFAOYSA-N 478.530 3.226 0 40 JGAB Cc1cc(C)cc(OCCS[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 9450341 UVDISGGAXLDZQR-FQEVSTJZSA-N 462.637 3.337 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9450417 JJZRDWZXHGLZKT-HSZRJFAPSA-N 470.570 3.157 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4sccc34)cc2)C[C@H](C)O1 9477899 VRQPNRRGCXOALH-KBPBESRZSA-N 478.621 3.220 0 40 JGAB Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1 9519622 NMSDYKZXMVTKED-UHFFFAOYSA-N 453.564 3.293 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2OC(F)F)sc(C(=O)N(C)C)c1C 9630730 GFLZXJKITVWIFU-UHFFFAOYSA-N 484.477 3.332 0 40 JGAB Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)o1 9727416 QEIFLXOAGWESJN-IBGZPJMESA-N 454.552 3.283 0 40 JGAB COc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)CC2)c1 9911316 LXPWKPAXKBJXNM-UHFFFAOYSA-N 465.579 3.122 0 40 JGAB CCn1c(CCC(=O)N[C@@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9988196 IIQXDPGQHUHGEZ-JOCHJYFZSA-N 496.633 3.204 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10072463 GUOJWWOKCQRVBE-UHFFFAOYSA-N 493.541 3.408 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 10541182 COSQKZPVPGBYRN-GOSISDBHSA-N 463.563 3.289 0 40 JGAB O=C(OCc1cnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12635379 QCOHUWLHEWJBMN-UHFFFAOYSA-N 462.524 3.327 0 40 JGAB O=C(OCc1nc(-c2cccs2)no1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12865443 UERXQDNWEHUTPE-UHFFFAOYSA-N 479.444 3.214 0 40 JGAB O=C(CSc1ccc(Br)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12883213 WBQCSHMQSMQBJM-IBGZPJMESA-N 477.380 3.052 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13028554 JQAWLPAECAFQSJ-RUZDIDTESA-N 479.581 3.105 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)[C@@H]1CCCO1 13100369 KRLQBIGYTXMOGK-KRWDZBQOSA-N 450.479 3.310 0 40 JGAB COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc(OC)c1O 13567417 MYODSZUOHUXPKV-AWEZNQCLSA-N 457.483 3.398 0 40 JGAB O=C(CSc1ncc(CO)n1CC(=O)NC1CC1)Nc1cc(C(F)(F)F)ccc1Cl 17149729 VBXHZMJSNUPNIU-UHFFFAOYSA-N 462.881 3.057 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20040084 OPYDMKNWOLKADE-UHFFFAOYSA-N 455.580 3.491 0 40 JGAB COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1 20237071 JBIHEZCCKVFKSN-UHFFFAOYSA-N 473.016 3.173 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244887 SNDMYZJFSFQHIA-UHFFFAOYSA-N 460.600 3.085 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)NCCCc3nc4ccccc4[nH]3)CC2=O)cc1Cl 21528323 OANYWUBUASZJLS-CQSZACIVSA-N 456.930 3.335 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(OC(F)F)cc1 21875770 KPYYUOCBLVVMTG-SFHVURJKSA-N 456.467 3.001 0 40 JGAB C[C@@H]1CN(Cc2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)n2)C[C@@H](C)O1 22300263 NQJULYOYXVFNMA-HLIPFELVSA-N 468.579 3.325 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCCC2=O)cc1 22512147 GIXSUSPYPHKJAW-UHFFFAOYSA-N 457.552 3.249 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22626953 MTFOGDUCGKPCMJ-HNNXBMFYSA-N 480.388 3.431 0 40 JGAB CCCC[C@H](CC)CNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc2c(c1)OCCO2 22993400 JATODCSDAKFYHZ-FUHWJXTLSA-N 458.646 3.190 0 40 JGAB Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)n2ncnc2n1 30591558 VXHJSJWJJXTZIH-FQEVSTJZSA-N 471.565 3.161 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2O)cc1 32018931 LPCWRDLTQBLHBU-UHFFFAOYSA-N 466.490 3.479 0 40 JGAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4F)c3N)c(C)o2)c1OC 33291694 XGUBNQJGUZOMJT-UHFFFAOYSA-N 452.446 3.281 0 40 JGAB C[C@@H](OC(=O)CNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1 40081989 WMWRVWJRMNAELM-OAHLLOKOSA-N 460.533 3.389 0 40 JGAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)[C@H]3CCCN(Cc4nc(-c5cccnc5)no4)C3)nc21 62022912 OZLMCSYAMRXPAJ-JKSUJKDBSA-N 482.566 3.032 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc1Cl 67235268 OXRZJLRGAKTIHO-UHFFFAOYSA-N 452.898 3.006 0 40 JGAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccc(Cl)cc3)CC2)=C1C(=O)OC 67689718 AMIRMWBQUAYMTE-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCCC1 101504836 MWIJQZLSOWGDFC-GBESFXJTSA-N 484.062 3.332 0 40 JGAB CCOCCCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)NC1=S 102898411 DVQRDEVYIWWSTK-RGEXLXHISA-N 490.603 3.256 0 40 JGAB O=C1[C@]2(Cl)[C@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C6(OCCO6)[C@@]3(Cl)[C@]1(Cl)[C@]5(Cl)[C@]24Cl 104078488 UZHUGHAQQNUABM-BWBIBXAZSA-N 479.785 3.187 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223675570 QEBYLAOKCJSBTL-NRFANRHFSA-N 473.639 3.403 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 223879830 MKNDLBYUXXOVHF-CYBMUJFWSA-N 460.474 3.366 0 40 JGAB Cc1ccccc1N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 224536268 GWRUNVPRQXYNAA-MDWZMJQESA-N 455.624 3.399 0 40 JGAB CN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1)S(=O)(=O)c1cccs1 224566401 ZDMMQSZIDLQENJ-UHFFFAOYSA-N 485.631 3.335 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225469456 PXXDENJVHHPQCU-AUSIDOKSSA-N 489.638 3.183 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225706329 UTEBOHLNQASZPZ-OAQYLSRUSA-N 480.030 3.438 0 40 JGAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)S(C)(=O)=O)c1 225807157 ZTQQSECLMZTRNL-UHFFFAOYSA-N 472.567 3.258 0 40 JGAB C[C@@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CC3)n2)C1 226003655 KCZSILMZPYONJY-GOSISDBHSA-N 451.644 3.488 0 40 JGAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]12 256055787 TZMMGIJYLMFQJV-IKDOQCOVSA-N 484.599 3.083 0 40 JGAB Cc1cccc(NC(=O)COc2ccc(/C=c3\sc4nc(-c5ccncc5)nn4c3=O)cc2)c1 256055876 XIBRXXYYFVXRQV-STZFKDTASA-N 469.526 3.087 0 40 JGAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257211212 BXXJTYXPHZWAKV-HXUWFJFHSA-N 461.562 3.226 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260727337 IZUAMVRBWXZFLT-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 408588592 DHBYBAQNQXANQR-JTQLQIEISA-N 463.339 3.325 0 40 JGAB COC[C@H](C)NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408622428 OKZPJFUFKDJPOS-INIZCTEOSA-N 454.976 3.312 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(C)cc2)cc1 408628149 UWXKOCLGYSRVOO-UHFFFAOYSA-N 494.573 3.028 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 408636294 NOMINBKXGNPFAN-UHFFFAOYSA-N 481.014 3.125 0 40 JGAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)N1CCN(Cc2ccccc2)CC1 408673184 QBQZEEPSFNOMBN-HCXPYDJZSA-N 491.591 3.223 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 408700976 PMAAUHLONUGAFS-UHFFFAOYSA-N 488.562 3.385 0 40 JGAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1 409170980 XQQCTZDZTVNBME-UHFFFAOYSA-N 474.612 3.304 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409204887 LQCWEPRLLNGYNS-JAIQZWGSSA-N 498.513 3.075 0 40 JGAB CN1CCC[C@@]1(Cc1ccccc1)C(=O)N1CC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)CO2 1848355764 IOUXVYLHHHNMSG-CLJLJLNGSA-N 467.997 3.381 0 40 JGAB CC(=O)N1CC(C(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)C1 2037912839 RDJUITYEZYACGT-UHFFFAOYSA-N 470.658 3.234 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C(=O)c2ccccc2)n2cc(Cl)ccc2=O)cc1OC 819457 GDAXYSQLXATYMS-JOCHJYFZSA-N 454.910 3.302 0 40 JGAB COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376285 KEYWXYKZLUZUQV-DEOSSOPVSA-N 461.522 3.328 0 40 JGAB COc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1 3366088 MFKNPCYHVKQSSD-LLVKDONJSA-N 465.582 3.057 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1 3438040 GCCAJWGJERKORR-UHFFFAOYSA-N 464.971 3.378 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)NC[C@H]1CCCO1)OCO3 6445984 SRIAGAIAKOZZDD-GOSISDBHSA-N 495.557 3.041 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(OC)cc1 6632171 XRSNSOJWFLXJOV-HXUWFJFHSA-N 468.533 3.214 0 40 JGAB O=c1c(Cl)c(N2CCN(Cc3cn4ccccc4n3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 8745115 KLHZGWXHTWXXHT-UHFFFAOYSA-N 489.889 3.270 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8894514 SNTDHYDOBJXYEN-LJQANCHMSA-N 479.587 3.128 0 40 JGAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2C[C@H](C)O[C@@H](C)C2)s1 8912434 GPCMVXITNQSGNA-RYUDHWBXSA-N 465.018 3.037 0 40 JGAB Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)c(=O)c12 9044012 WQQYJHIGRMSMIL-UHFFFAOYSA-N 488.525 3.257 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(=O)c2cc(Cl)ccc2o1 9187820 ZURXICUXADZMEF-UHFFFAOYSA-N 456.867 3.290 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccccc3[nH]c2=O)cc1 9488192 WPILDJWHEKXTFR-UHFFFAOYSA-N 451.504 3.471 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1S(=O)(=O)N1CCCCCC1 9491158 UDTIRKCOTATKOU-UHFFFAOYSA-N 498.557 3.462 0 40 JGAB COCCn1c(C)cc(C(=O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)c1C 9494167 HIVAZUVTLLUEFF-UHFFFAOYSA-N 470.595 3.199 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9514418 ZBRSHDNIVYLKLB-SFHVURJKSA-N 495.395 3.252 0 40 JGAB COc1ccccc1N(CCC(N)=O)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 9646606 UBJRXNLULPFDFK-UHFFFAOYSA-N 459.502 3.133 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1 9746571 OJAVSZPHJPFVQI-MRXNPFEDSA-N 455.989 3.090 0 40 JGAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 10218112 CPJDBIUTGFXLAX-QFIPXVFZSA-N 488.606 3.482 0 40 JGAB O=C(O[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1ccc(CN2CCCC2=O)cc1 11069448 RLVIVCZMLRFKQM-OAQYLSRUSA-N 452.482 3.326 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)C12CC3CC(CC(C3)C1)C2 11665932 YUWYAINYKIRPHW-UHFFFAOYSA-N 485.636 3.486 0 40 JGAB CCOc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1F 11689617 VRAUZVIZMNNFIT-UHFFFAOYSA-N 462.499 3.190 0 40 JGAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCCNC(C)=O)C[C@@H](c3ccccc3)N12 12603137 KQCWCVYHTCJRMO-MNVNNWCQSA-N 460.578 3.238 0 40 JGAB biogenic,in-vitro Cc1cc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)on1 12681190 PPUVMXOBMBVPKV-SFHVURJKSA-N 460.600 3.364 0 40 JGAB O=C(N[C@H]1CCOc2ccccc21)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 12896600 MVHVGMDYQLEIIP-YJBOKZPZSA-N 450.944 3.051 0 40 JGAB Cc1cc(S(=O)(=O)N[C@@H](C)[C@H](c2ccccc2)N2CCOCC2)ccc1Br 12915274 NSJFKUOYTQXFOH-OXJNMPFZSA-N 453.402 3.498 0 40 JGAB CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)CCC(=O)Nc2nccs2)cc1 13501812 BLECYCKNWWRUSM-NRFANRHFSA-N 490.626 3.392 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(F)cc3F)CC2)cc1 13749526 CTVBSCGYJBOGIJ-QFIPXVFZSA-N 491.560 3.304 0 40 JGAB Cc1ccc(CN(CCc2ccccc2)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)s1 15523018 JKJLGLCUCFCWOV-UHFFFAOYSA-N 457.621 3.065 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C)c1 16013953 JVKWMCVOZZCHDG-KRWDZBQOSA-N 473.595 3.189 0 40 JGAB COc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(OC)c1 16282135 UVLYUQNWZJXXMD-UHFFFAOYSA-N 457.346 3.179 0 40 JGAB COc1ccccc1OCc1nc2c3c(C)c(C)n(CCCN4CCOCC4)c3ncn2n1 20591900 NHNNAXSABBDNEL-UHFFFAOYSA-N 450.543 3.006 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(Cl)cc1 20637174 GAYMZQKKPQWAQW-VQTJNVASSA-N 458.921 3.008 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc(NC(=O)C3CC3)cc2)NC(=O)N[C@@H]1c1ccccc1 22025191 VIGOLWBTFDQERK-OAQYLSRUSA-N 463.490 3.063 0 40 JGAB O=C(Cn1nc2c(c1NC(=O)COc1ccc(F)cc1)CSC2)NCCc1ccccc1 23139664 NQOQXEOJQMBAOX-UHFFFAOYSA-N 454.527 3.145 0 40 JGAB Cc1cc(C(=O)COC(=O)CSc2cccc[n+]2[O-])c(C)n1C[C@H]1COc2ccccc2O1 23295465 KDKLIIAEZPIIQE-SFHVURJKSA-N 468.531 3.097 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1 24259393 YQZGFHXDTPGTIN-UHFFFAOYSA-N 468.487 3.298 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(Br)c[nH]3)CC2)c1C 24399213 XATUHZCZISUBQC-UHFFFAOYSA-N 454.390 3.158 0 40 JGAB O=c1cc(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)nc2ccc(Cl)cn12 24510212 NYQKBMFUUAQUFJ-UHFFFAOYSA-N 458.971 3.085 0 40 JGAB COC(=O)c1cc(NC(=O)CN2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cn1C 24983345 WDOQJOJHAOFLMR-MRXNPFEDSA-N 453.539 3.410 0 40 JGAB CCn1cc(Br)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 27971439 WLBPGZOAKOIRSA-UHFFFAOYSA-N 456.347 3.175 0 40 JGAB O=C(NCCOc1ccccc1F)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 31387985 WYIRODXZQVUWGF-UHFFFAOYSA-N 472.494 3.207 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c1 32958757 SGRUNPFQMJCAMM-JOCHJYFZSA-N 493.651 3.207 0 40 JGAB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 33556352 UJDYQPCOMFUITI-UHFFFAOYSA-N 476.606 3.134 0 40 JGAB CN(CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)Cc1nc2ccccc2c(=O)[nH]1 34888594 CBRASKUGEWLMRZ-UHFFFAOYSA-N 476.558 3.421 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)Nc1ccc(C)cc1C 35681467 VUZCSRMGELYRJG-GMUZKGLKSA-N 482.627 3.060 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 44886445 ZOVHNRKSUVSZKL-IBGZPJMESA-N 460.596 3.129 0 40 JGAB NS(=O)(=O)c1cccc(NS(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)c1 62640169 RYPATVYCYRRECA-UHFFFAOYSA-N 474.383 3.021 0 40 JGAB COc1ccc(CCNC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC 98211504 BDFFITWMPZHWQT-UHFFFAOYSA-N 476.489 3.310 0 40 JGAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O 101175875 FLCCNUYNBCEBCN-WYUZVMCOSA-N 488.587 3.148 0 40 JGAB CCNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N2[C@@H]2CC(C)(C)C[C@]1(C)C2 101418926 SQQQLQLKIBNKKX-MIAKESKMSA-N 497.665 3.359 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222902580 MRYXHQOPLGXXMZ-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223303546 IPYFNZAHWKSMEV-BHIFYINESA-N 467.610 3.358 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223824433 SBZDHCUNWCZLJF-GOSISDBHSA-N 477.602 3.269 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223827044 AGPXHDNVOFGZJB-SFHVURJKSA-N 485.581 3.153 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 223904304 QYLKRWINKCWPPL-UHFFFAOYSA-N 488.537 3.233 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224387788 URCQVYKEIDYHRZ-HXUWFJFHSA-N 483.993 3.043 0 40 JGAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2cccc(C)c2)S1(=O)=O 224582519 IMUWJSWTDWHYTH-UHFFFAOYSA-N 460.552 3.108 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225019154 HMSBAWMCQRDNJJ-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 225370067 RMGLLEYSZMDKPJ-QZTJIDSGSA-N 458.555 3.423 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC[C@]4(CC3)CN(c3ccc(Cl)cc3)C(=O)O4)ccc21 257276811 NVFHVVVSDGQXBV-VWLOTQADSA-N 497.983 3.350 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260704557 BAEXJCRJHUVQKK-QGZVFWFLSA-N 496.029 3.057 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260880270 ICUXNDVCUWYRAI-GOSISDBHSA-N 495.592 3.229 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2ccccc2I)C1=O)Nc1ccc(Cl)cc1 408552690 USEARGUFOOVVPI-DHDCSXOGSA-N 481.677 3.476 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 409024295 JKPNVERKXUSQIS-UHFFFAOYSA-N 459.568 3.162 0 40 JGAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc(C(=O)OC)c2)c1=S 409159581 NUVGVRPPNJYWPE-UHFFFAOYSA-N 467.551 3.098 0 40 JGAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCN4CCCCC4)c3)CC[C@@H]2O)c1 585280884 BMWCITCJSNGSIA-SVBPBHIXSA-N 454.611 3.236 0 40 JGAB CC(=O)N1CCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585285284 DJCKZALUVLTKES-FQLPYIGMSA-N 484.612 3.497 0 40 JGAB Cc1nc(-c2ccccc2)sc1CNC(=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1558351796 DYGIAXRJDMYKTK-AZUAARDMSA-N 453.539 3.078 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1 628075 FUEPJEKGIUSUJI-KRWDZBQOSA-N 461.584 3.264 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2C(=O)C[C@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 1378776 CRAYNFVEVCBARN-YFDWJFFGSA-N 467.591 3.185 0 40 JGAB aggregator CC(C)[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1419050 PMFFAGUXVOFCSE-RUZDIDTESA-N 486.532 3.247 0 40 JGAB O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1 1462438 GOJCBBJSRMGITG-LJQANCHMSA-N 489.553 3.238 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1Br 3285250 PHQKFQKRJTWJKZ-UHFFFAOYSA-N 489.775 3.457 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1 3354417 AXDYVOAURCBWCA-UHFFFAOYSA-N 479.967 3.349 0 40 JGAB COCCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O 3494051 WGRMIAGAWQODFW-CYBMUJFWSA-N 475.954 3.222 0 40 JGAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1)c1ccc(F)cc1 4258967 KRRZYLSJXDSZHN-DOTOQJQBSA-N 451.523 3.490 0 40 JGAB biogenic,in-vitro COc1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1 6148015 ZCZDABXBQMORSQ-UHFFFAOYSA-N 470.595 3.006 0 40 JGAB CC(C)[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCC1 6551106 GHJHCCPUVYKHDA-JOCHJYFZSA-N 496.029 3.324 0 40 JGAB C[C@H](NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccc2c(c1)OCO2 9137694 LXQBQGQRARBWBA-KRWDZBQOSA-N 485.496 3.208 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3o2)cc1S(=O)(=O)N1CCOCC1 9464362 IWSBXHAJCLLUAS-OAHLLOKOSA-N 461.565 3.276 0 40 JGAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1 9518944 NUBFCOPTZUXHET-UHFFFAOYSA-N 496.365 3.258 0 40 JGAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)NC(=O)NCc3ccco3)c2n1 9589062 WIGHCTCGIGXVNQ-UHFFFAOYSA-N 466.277 3.391 0 40 JGAB COc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nc3ccccc32)cc1 9610138 YRSSBBPVLBDONW-UHFFFAOYSA-N 460.563 3.265 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2Cc2ccccc2)s1 9949860 MNDBILMVHVGDJC-UHFFFAOYSA-N 457.573 3.470 0 40 JGAB CCN(C(=O)[C@@H](C)Sc1nnnn1-c1c(C)n(C)n(-c2ccccc2)c1=O)C1CCCCC1 11620387 GKFVCPYXCNPITQ-QGZVFWFLSA-N 469.615 3.122 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)N[C@H]1CCSc2c(F)cccc21 12783849 WXKFBWFRPJHKIP-INIZCTEOSA-N 470.353 3.332 0 40 JGAB O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)Nc1ccc(Br)cc1Cl 12797179 JYJLWSDKVRQLEG-CYBMUJFWSA-N 461.765 3.323 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cc(Cl)ccc1Cl 12887552 VDFZESNRIJRIQM-UHFFFAOYSA-N 468.406 3.427 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12903931 TWUXNRJQYGRACE-UHFFFAOYSA-N 466.719 3.498 0 40 JGAB CNS(=O)(=O)c1ccc(Br)c(C(=O)NCCOc2ccc3ccccc3c2)c1 12919628 CXXZOFLWHGOVTE-UHFFFAOYSA-N 463.353 3.319 0 40 JGAB O=C(/C=C/c1cc(Br)ccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12993882 ABTUFMFSJZNBAL-RMKNXTFCSA-N 467.360 3.276 0 40 JGAB C[C@@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)NCc1ccc2c(c1)OCO2 13038902 YCQPFNFFUAUXJX-MRXNPFEDSA-N 496.541 3.279 0 40 JGAB CCn1c(-c2ccccc2)nn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1=S 13073139 DUBOUQBKLNTQDH-UHFFFAOYSA-N 457.625 3.206 0 40 JGAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1C 13128391 CQUZSYGIZATYQB-RBISFHTESA-N 485.540 3.055 0 40 JGAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501875 XRQZRGWTMBDGTI-QFIPXVFZSA-N 488.610 3.146 0 40 JGAB COc1cc2ncn(CCCC(=O)Nc3cccc(Cl)c3N3CCOCC3)c(=O)c2cc1OC 14126978 UXCGBHSAIQOURQ-UHFFFAOYSA-N 486.956 3.323 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3nc4c(s3)CCC4)ccc2Cl)C[C@H](C)O1 15636873 XRWMVNQETPCLIR-RYUDHWBXSA-N 455.989 3.335 0 40 JGAB C[C@H]1CCC[C@@H](C)N1CCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 15943798 AKJYPSYIENCAAT-OYRHEFFESA-N 486.620 3.404 0 40 JGAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 17052453 NRUZDDVDRYNMGW-UHFFFAOYSA-N 458.543 3.444 0 40 JGAB COC(=O)c1c(COC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc2c1C 17740643 QINNJVUYRWODGP-UHFFFAOYSA-N 485.514 3.008 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 19314408 JYLRAJIJDOKUMT-QHCPKHFHSA-N 474.483 3.211 0 40 JGAB CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3Br)cccc12 19594444 NGMDLEXSGPUJFS-UHFFFAOYSA-N 484.397 3.117 0 40 JGAB CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCN(C)CC3)cc12 19879267 GZFRGEOABRTEFM-JOCHJYFZSA-N 465.594 3.411 0 40 JGAB CCCN1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 19941503 INTYSQFMOJFTDA-VWLOTQADSA-N 471.609 3.297 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)C2=O)cc1 22068694 UFQPVQKKVPZDFJ-HHHXNRCGSA-N 476.577 3.283 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O 23224486 QOVCJFPYNQCSKR-UHFFFAOYSA-N 465.575 3.372 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(S(C)(=O)=O)ccc2C)c1 23681202 DOKYDGDANTYURT-UHFFFAOYSA-N 493.651 3.282 0 40 JGAB O=c1ccc2cc(S(=O)(=O)N3CCC[C@@H](c4nnc5ccc(C(F)(F)F)cn45)C3)ccc2o1 24686924 USNFKAACFQXKLA-CQSZACIVSA-N 478.452 3.423 0 40 JGAB COc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)c(OC)c1OC 24952202 ZZAFHRCAJXQWBD-GOSISDBHSA-N 481.471 3.451 0 40 JGAB CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccc2c(c1)OCCCO2 25002015 MJKXIFABWVHBCE-XDHUDOTRSA-N 452.507 3.443 0 40 JGAB CNC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 26111879 RQGUWDCZJMMKDT-UHFFFAOYSA-N 479.602 3.151 0 40 JGAB O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F 28712144 GQAZGSHVSAGDOJ-UHFFFAOYSA-N 452.170 3.106 0 40 JGAB COC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)sc2c1CC[C@H](C)C2 32686462 YJZGRMVVEYQJMB-ZDUSSCGKSA-N 495.536 3.333 0 40 JGAB CCOc1cc2c(cc1NC(=O)Cc1ccc(S(=O)(=O)N3CCCC3)s1)O[C@H](C)C2 32756039 JKTKNJQPGNIWOY-CQSZACIVSA-N 450.582 3.436 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccc2c(c1)OCO2 32889232 PYRLYSLQLQDXMB-GUYCJALGSA-N 471.000 3.346 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)cc1OC 40478475 CRHNYWDSADMGDO-UHFFFAOYSA-N 459.502 3.176 0 40 JGAB COc1cc(NC(=O)CSc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)cc(OC)c1 46047444 LERUNZMFAXPXIZ-UHFFFAOYSA-N 465.535 3.245 0 40 JGAB C[C@@H]1CCCCN1C(=O)c1nnc2sc(-c3ccc(I)cc3)nn12 57354622 OBJBMLYUHUZQJI-SNVBAGLBSA-N 453.309 3.472 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1cc(F)ccc1Cl 67207254 AOIBIUWBRUJNCX-UHFFFAOYSA-N 487.896 3.433 0 40 JGAB NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114231 FXPSRQRWYDESLU-KRWDZBQOSA-N 473.437 3.176 0 40 JGAB biogenic COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@@H]5C4=O)cc3)CC2=O)c1 100398858 WIJDFVZEQWLGBO-GZZFYXJKSA-N 498.535 3.211 0 40 JGAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 102129160 MPARDCFCEWMOFB-AEGPPILISA-N 489.500 3.300 0 40 JGAB O=C(O)/C=C/C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 112297964 ACZBQSINCNYLMH-ZNFPLGDCSA-N 475.320 3.453 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c1 222705731 QXUBUIPWUDVVQV-SFHVURJKSA-N 458.580 3.185 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223576548 VQKCUOLPOHMZLH-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2OC)c2ccc(C)cc2)cc1 223738051 YOATZRSYARKEBD-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224717568 FGABUIUPZFRYGC-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1Cl 225039778 DWQVWOMVEGHYDD-UHFFFAOYSA-N 483.999 3.447 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(OC)c(OC)c2OC)cc1OC 225131595 JBJYHGCBWDBWFZ-RGEXLXHISA-N 496.516 3.410 0 40 JGAB CS(=O)(=O)Nc1cc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1Cl 225970334 DGKAYSSTWKTACF-JOCHJYFZSA-N 499.976 3.436 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)cc1 226084809 XXEFBZPFFHZUGM-IBGZPJMESA-N 474.579 3.149 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(C)C)C(N)=O 239310422 IKFRHSVOZGBHIG-DWJNZPNVSA-N 529.682 3.151 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245230253 OCHVHNHWMZKXQV-ZBNTXBBCSA-N 450.491 3.406 0 40 JGAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257323418 WKBICAYXGXUORS-REWPJTCUSA-N 456.562 3.419 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c(Cl)c1 408635367 ACNLIPDRZPSERF-UHFFFAOYSA-N 456.948 3.453 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@@H]2C1 408643725 RJFNXVYNBRGUKS-WTIAFYNJSA-N 458.514 3.486 0 40 JGAB CCOc1ccc(-c2cc3ccccn3c2C(=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 408675917 LWMDBXUTSGKZLX-UHFFFAOYSA-N 463.515 3.474 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2)cc1OC 408786148 FQPGTQKHIXZERB-UHFFFAOYSA-N 484.530 3.262 0 40 JGAB CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409163190 NFVQLFDCWADLEA-SFHVURJKSA-N 453.572 3.254 0 40 JGAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1 409263042 GQUYIKDNQJGINY-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2cc(C)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409379183 VJNKWMNENPBDFV-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB COc1ccc([C@@H](CC(=O)O)c2n(O)c(C)c(C)[n+]2Cc2ccc3c(c2)OCO3)cc1OC 604406010 XSIACMPIQUQZAK-GOSISDBHSA-O 455.487 3.031 0 40 JGAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccc(Cl)cc1)C2 1549166537 GDNFHTWGNWFPSN-JOCHJYFZSA-N 481.980 3.041 0 40 JGAB CCc1nccn1CCOc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)ccc1OC 2037946945 VWWIGEASQQWESS-BDYUSTAISA-N 499.583 3.049 0 40 JGAB CCOc1nc(NC(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)nc(-c2ccccc2)n1 1075695 VDQUVLZAVQUPBU-UHFFFAOYSA-N 467.429 3.467 0 40 JGAB O=C(Cc1ccccc1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324896 BNRJGFISMPHVSL-UHFFFAOYSA-N 462.941 3.165 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1N1CCOCC1 2662993 LYBUEJWLUUMKPI-UHFFFAOYSA-N 473.595 3.349 0 40 JGAB COc1ccc(C(=O)NCC(=O)NCCOC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1 3052614 ZZIUEHPZPFRPAU-UHFFFAOYSA-N 489.887 3.154 0 40 JGAB COc1cc(OC)cc(C(=O)OCC[C@H]2CCCCN2C2=NS(=O)(=O)c3ccccc32)c1 3583401 HPVUOWHYQMBZPZ-QGZVFWFLSA-N 458.536 3.254 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1 4411444 XHCWDZOTIDMTMC-SFHVURJKSA-N 494.573 3.382 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(OC)cc1 6905419 RHNPZESUUONUSM-UHFFFAOYSA-N 456.524 3.118 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCC(=O)Nc1ccc(Br)cc1C 8754752 APLZKKUOQINDIM-GOSISDBHSA-N 478.412 3.364 0 40 JGAB O=C(NCCCn1ccc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8779685 ACCFGMBPBBLWRC-UHFFFAOYSA-N 497.617 3.410 0 40 JGAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1 8831620 GUIXCSACONLWBY-UHFFFAOYSA-N 454.596 3.192 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)C1=O 8861022 RNLAUCLIDNVCFX-VWLOTQADSA-N 492.557 3.076 0 40 JGAB CCN(C(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)[C@@H]1CCS(=O)(=O)C1 8879905 GDDXJKSLZTXQQZ-GOSISDBHSA-N 458.605 3.017 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccc(C)cc2)ncc1Cl 8917463 YTFWUTVMECFPHK-UHFFFAOYSA-N 459.911 3.451 0 40 JGAB CCN(CC)CCNC(=O)c1ccc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 9096808 HHIGTWZHSNFTDN-MDWZMJQESA-N 455.555 3.436 0 40 JGAB O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 9417712 AETZSNFQBWBHCO-UHFFFAOYSA-N 481.965 3.060 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(-n2ccnc2)cc1 9468456 WHNAQSKDDHHVJQ-KRWDZBQOSA-N 450.520 3.435 0 40 JGAB CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@@]12C(=O)Nc1ccc(Cl)cc12 9487848 BONBAPGFUAEHCC-HSZRJFAPSA-N 450.882 3.198 0 40 JGAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(NC(=O)c3ccccc3C)cc2)no1 9581385 ZGSBTDLMSXQJCO-UHFFFAOYSA-N 464.478 3.444 0 40 JGAB COc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1S(=O)(=O)N1CCOCC1 9633160 VUHIMTWOWYPZFH-UHFFFAOYSA-N 495.529 3.370 0 40 JGAB C[C@H](NC(=O)COCC(=O)N1CCN(c2ccccc2F)CC1)C12CC3CC(CC(C3)C1)C2 9907275 BVDFUHWTSYRFLF-ABVOBTCJSA-N 457.590 3.212 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9983198 XRTIIBRZECAWQZ-UHFFFAOYSA-N 488.997 3.413 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCc3ccc(OC(F)F)c(OC)c3)CC2=O)c(OC)c1 11834438 CWQGTDHXLUGEJT-CQSZACIVSA-N 451.422 3.410 0 40 JGAB COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 12361822 XJNMBGGUVBCZSD-QHCPKHFHSA-N 486.546 3.079 0 40 JGAB COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)c1 12391554 CFNVTOWBNMLISU-OAQYLSRUSA-N 487.560 3.302 0 40 JGAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444326 JOCWUKZGGVGOIV-UHFFFAOYSA-N 473.468 3.068 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1cc(F)ccc1F 12605667 CQCSUYFHWABRTC-UHFFFAOYSA-N 460.524 3.339 0 40 JGAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)o1 12714706 VPRYOBWNOHRZGS-FQEVSTJZSA-N 499.568 3.307 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1OCC 12745323 GIOSHBYFWSKWRT-UHFFFAOYSA-N 489.619 3.483 0 40 JGAB O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 12798301 WPPWBGDARPARLF-QHCPKHFHSA-N 498.532 3.383 0 40 JGAB O=C(COc1ccccc1Br)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12798577 AUAULLUNIQHLFM-UHFFFAOYSA-N 473.776 3.014 0 40 JGAB CC(C)CN(Cn1nc(-c2ccccc2Br)[nH]c1=S)[C@H]1CCS(=O)(=O)C1 12924272 VXSIARQXORLFIK-ZDUSSCGKSA-N 459.435 3.473 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCN(c2cnccn2)C1 12975793 ORQLYGPLPNUCGF-IBGZPJMESA-N 487.626 3.294 0 40 JGAB Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2 13095802 PDIRFHNZKGADPX-UHFFFAOYSA-N 484.477 3.189 0 40 JGAB CCCCCN(C(=O)CN1CCC(Cc2ccccc2)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13145060 YJRUBIJLZHVWBY-UHFFFAOYSA-N 483.657 3.397 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccc(F)cc1 13501679 NLYDWFCTDRLPAZ-UHFFFAOYSA-N 458.490 3.490 0 40 JGAB CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccc1 13629578 YYNKTOPCAHTIOS-UTKZUKDTSA-N 461.559 3.006 0 40 JGAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 13674321 ZIUOYSOOOREAOD-UHFFFAOYSA-N 453.967 3.277 0 40 JGAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1cccc(S(N)(=O)=O)c1 14197302 YLSZXAQKOZDPLT-LBPRGKRZSA-N 463.610 3.032 0 40 JGAB Cc1ccc(C)c(OC[C@H](O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C 14202334 KAQIJGNUPHLPFI-KRWDZBQOSA-N 468.579 3.149 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 15186491 MDGOFTXIBWHFMV-ZDUSSCGKSA-N 487.361 3.198 0 40 JGAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccc4)CC3)cs2)cc1 16848513 ZEVBKDXJGIHLED-UHFFFAOYSA-N 486.619 3.234 0 40 JGAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1 19235609 KCXTWFYRGCABSK-NOZRDPDXSA-N 462.598 3.389 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1 19519933 AQRSMLKKODMTCZ-UHFFFAOYSA-N 468.529 3.432 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20035676 NWBPNEVXRLRYGJ-RBBKRZOGSA-N 474.623 3.253 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 20459977 NPFTUQHWENAYTE-UHFFFAOYSA-N 459.543 3.133 0 40 JGAB CCN(CC)C(=O)CSc1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1N 22532985 PVNLGIRJSVVMEA-UHFFFAOYSA-N 498.678 3.293 0 40 JGAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 22759013 MMENWKXZDMINJD-UHFFFAOYSA-N 460.487 3.318 0 40 JGAB COc1ccccc1[C@@H](c1nnnn1C1CCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928656 XXKDWZSNWZEEPZ-VWLOTQADSA-N 476.581 3.433 0 40 JGAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(C(=O)c2ccccc2)CC1 23535947 CUDAHUWTYUJEOH-GZMUKRDFSA-N 451.611 3.328 0 40 JGAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 23955522 CMGMLEGOLIAMDH-UHFFFAOYSA-N 487.629 3.428 0 40 JGAB NS(=O)(=O)c1ccc(OCCSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)cc1 24171566 GKYDQGWLTQBGTM-UHFFFAOYSA-N 480.015 3.339 0 40 JGAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 25457283 PVWSXBCHQYSUDI-UHFFFAOYSA-N 465.575 3.250 0 40 JGAB COc1ccccc1O[C@H](C)C(=O)N(Cc1c(F)cccc1Cl)[C@@H]1CCS(=O)(=O)C1 28231629 OIPLTECRLCZSJT-HUUCEWRRSA-N 455.935 3.471 0 40 JGAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)OCc1cc(=O)n2c(n1)sc1ccccc12 32672331 YZQMJAUHSCDOGU-UHFFFAOYSA-N 469.828 3.487 0 40 JGAB CCNS(=O)(=O)c1ccc(C)c(C(=O)NN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 32747928 WWFXQCBJSVUIEY-UHFFFAOYSA-N 492.645 3.345 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2nccn2C(F)F)cc1 32853946 PGFMXQYEJUXEDL-UHFFFAOYSA-N 451.451 3.469 0 40 JGAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)ccc1OC(F)F 32903932 AAHMGHLLEJFYMI-OAHLLOKOSA-N 474.551 3.384 0 40 JGAB COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2C)cc1S(=O)(=O)N1CCOCC1 32910969 RVOVMSLTXIGCKO-UHFFFAOYSA-N 476.595 3.340 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 57503138 WEFBHWDIYZFCPI-UHFFFAOYSA-N 468.473 3.363 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)Oc3ccccc32)cc1 64986267 SEZHWXXQODBKAM-QHCPKHFHSA-N 484.530 3.307 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986388 KUJNNWLEFGWDDK-QHCPKHFHSA-N 496.541 3.385 0 40 JGAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c3)n2)c1 67289599 YZTXLUIYCFJPIE-UHFFFAOYSA-N 473.508 3.362 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O 96298539 DOCFZSCSWDVYBE-CCLHPLFOSA-N 485.544 3.413 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)NC[C@H]1CN(CC(C)C)CCO1)CC2 107488087 PYTBFXXOYKYIEB-NEKDWFFYSA-N 481.637 3.124 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 138531588 PWZABPGZDBXSHQ-IBGZPJMESA-N 452.507 3.487 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222436151 FPBPTRMLYIFMMK-JOCHJYFZSA-N 477.602 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC)s3)Oc3cc(C)ccc32)cc1 222690398 XUDWDIRZEWFBHV-KRWDZBQOSA-N 492.604 3.172 0 40 JGAB Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)n1 222726848 UFJNICLIBVTXMS-UHFFFAOYSA-N 452.536 3.165 0 40 JGAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1I 223255635 OKIQJIPFWKKCQH-SJORKVTESA-N 469.396 3.165 0 40 JGAB COc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224015605 SNPSOIKBAIOYDR-ZDUSSCGKSA-N 461.367 3.352 0 40 JGAB CCc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1 224128429 HCPXJOOGDIPYAY-MRXNPFEDSA-N 450.004 3.330 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)s2)cc1 224151638 ZIUPQZCGSYLBNM-UHFFFAOYSA-N 464.594 3.195 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224663619 SJTCPOVMCXCHBF-IBGZPJMESA-N 477.602 3.315 0 40 JGAB CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)s1 224731249 HNYSPTPNOGHDBB-UHFFFAOYSA-N 474.655 3.035 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224777779 BEEHTUVNQYSHFJ-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)c1 224797603 YZJCUQXYAJMWOG-UHFFFAOYSA-N 476.530 3.089 0 40 JGAB CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 225181596 YVBHSPCRPLTORI-UHFFFAOYSA-N 470.642 3.405 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 225258728 DSKBZCQXDNGARF-QGZVFWFLSA-N 499.416 3.491 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225726291 RQAUMFQZPLAOOX-QHCPKHFHSA-N 473.639 3.401 0 40 JGAB O=C1CO[C@@]2(CCCN(Cc3ccnc(N4CCCCC4)n3)CC2)CN1c1ccc(F)cc1 257200470 ADMBGNVQYVSQNX-RUZDIDTESA-N 453.562 3.394 0 40 JGAB CN([C@@H]1CCCN(C(=O)c2ccccc2Cn2cccn2)CC1)S(=O)(=O)Cc1ccccc1 257281894 ORJNREMYXCYSKF-HSZRJFAPSA-N 466.607 3.388 0 40 JGAB CS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3)CCCC2)C[C@H](COc2ccccc2)C1 257312936 UQHLELRCDPXRFO-NRFANRHFSA-N 456.608 3.297 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1C 260746090 QAABJOPCEHVKIB-NRFANRHFSA-N 499.633 3.208 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1)C(=O)N1CCOCC1 408586543 AMFLRPPUEURFSL-FQEVSTJZSA-N 480.586 3.381 0 40 JGAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccccc1OC(F)F 408598767 BAXKIHGLCSQYKI-UHFFFAOYSA-N 475.521 3.432 0 40 JGAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2Cl)c1 408620395 JKLUUPZGZOYINC-UHFFFAOYSA-N 466.003 3.210 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(Cl)cc1 408659915 TVNRGHIXQHIBFH-LLVKDONJSA-N 484.723 3.322 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc(Cl)c1 408671617 ZNXBDWIMZRZQNU-XJWJWMFXSA-N 480.948 3.464 0 40 JGAB COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1 408925591 UZXRMXAGBZEZJQ-UHFFFAOYSA-N 483.565 3.378 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 409206676 VNVUXTYDEAWQML-LJQANCHMSA-N 498.601 3.481 0 40 JGAB C[C@@]1(c2cccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)Cc4ccccc4-5)C3)c2)NC(=O)NC1=O 507340478 MFVBDTFBUXWYOH-WRHNGFHOSA-N 480.524 3.304 0 40 JGAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCn3cccn3)c2)C1 585274729 MSDZTWRHZOZHNE-DEOSSOPVSA-N 457.958 3.258 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3nc4c(s3)CCC4)[C@H]21 604419412 MOGLJXPEMAXVAP-QFIPXVFZSA-N 490.541 3.403 0 40 JGAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCn2ccnc2C)Cc2ccccc21 643580326 UYQLUBSDDYPKOT-UHFFFAOYSA-N 481.641 3.238 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(C(=O)c1cc(F)ccc1F)C2 1549166628 GWVASUALZQZGCM-QFIPXVFZSA-N 467.516 3.430 0 40 JGAB O=C1N[C@H](C(F)(F)F)CC[C@H]1C(=O)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 1647856948 NLFRVWDNYCBWBR-AEFFLSMTSA-N 450.436 3.446 0 40 JGAB CN1CCC(NCc2noc([C@@H]3CCC(=O)N3Cc3ccc(OC(F)(F)F)cc3)n2)CC1 1775964002 NHQHRSCZWJRVEI-KRWDZBQOSA-N 453.465 3.016 0 40 JGAB biogenic,in-vitro Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(S(=O)(=O)N(C)C)C2)ccc1Cl 2037905469 LUDYTAZEFOSFBS-QFIPXVFZSA-N 472.051 3.318 0 40 JGAB COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1 630846 AEXGSBAAWWQLDS-UHFFFAOYSA-N 465.575 3.136 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 1099452 HYSLSYUVJJDEJO-GOSISDBHSA-N 451.548 3.410 0 40 JGAB CC(C)(C)NC(=O)Cn1c2ccccc2n2c(SCC(=O)NCc3ccccc3)nnc12 1325955 CHFMYSHMYMAYJQ-UHFFFAOYSA-N 450.568 3.007 0 40 JGAB CCOC(=O)[C@](O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F 2260771 DNWJTMKOXPGBEV-LJQANCHMSA-N 474.457 3.127 0 40 JGAB CCn1cc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c(=O)c2ccc(C)nc21 3375725 ZJKPNFCHLPDVJH-SFHVURJKSA-N 451.523 3.362 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 6142343 MVKUDAIJJFAODE-WVWKGNOCSA-N 498.988 3.469 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc2)c1C 6341618 GSYKFXFABIUBPS-QGZVFWFLSA-N 487.603 3.243 0 40 JGAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 6601000 BCWJPFZDHMRJLX-FQEVSTJZSA-N 499.593 3.366 0 40 JGAB CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cccc(O)c1 6631839 JKFPBLVXYCJEEE-QFIPXVFZSA-N 464.570 3.328 0 40 JGAB COc1cc(C(=O)N(Cc2cc3ccccc3[nH]c2=O)C[C@@H]2CCCO2)cc(OC)c1OC 8673143 MATDRGPHMGAOEM-IBGZPJMESA-N 452.507 3.375 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8735767 NSWQIYVRCMAGSL-MRXNPFEDSA-N 452.602 3.171 0 40 JGAB CC(C)[C@@H](NC(=O)CSc1nnc(Cc2ccccc2F)n1N)c1ccc2c(c1)OCCO2 8936005 ZKNOTKBMRVEIHK-JOCHJYFZSA-N 471.558 3.099 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1nnc2c(C(F)(F)F)cc(Cl)cn12 9128706 UUNUKCWYEBNIBO-INIZCTEOSA-N 453.852 3.472 0 40 JGAB COCCSc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9224890 PJXFZSPTIGTOSL-CYBMUJFWSA-N 480.015 3.441 0 40 JGAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Br 9263433 WVXGQKJJKSHTBW-UHFFFAOYSA-N 464.345 3.314 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 9376950 VUAQRVWLDLZCCI-LVXARBLLSA-N 463.534 3.151 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 9415171 HHAISBBFPRSCQR-DUMMIQTOSA-N 494.013 3.346 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9535398 CWOCGVJQCBLDJE-UHFFFAOYSA-N 492.439 3.416 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC(=O)Nc1ccc2c(c1)OCO2 9665604 IXBAAZCBOWTHHY-UHFFFAOYSA-N 466.450 3.341 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nc(C(C)(C)C)nc21 9816703 BRTIFLZHCKHXMG-ZDUSSCGKSA-N 480.594 3.288 0 40 JGAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2cc(=O)n3c(C)csc3n2)c(C)c1C 10071053 DYOMJZWVLMVBDF-UHFFFAOYSA-N 477.608 3.018 0 40 JGAB COc1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1Cl 10272344 CPPFHBKYVPUIRZ-RMKNXTFCSA-N 463.925 3.424 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N(Cc1ccccc1)c1ccccc1 10352479 OEXOBTHCFPNTCG-UHFFFAOYSA-N 483.615 3.428 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cccc4c3OC(C)(C)C4)CC2)cc1 10566249 UTYCRNWDAWSJQN-UHFFFAOYSA-N 458.580 3.057 0 40 JGAB COc1ccc(NC(=O)c2ccc(COC(=O)CCc3c(C)nc4nc(N)nn4c3C)cc2)cc1 11128466 NXEHXHADFVYYSQ-UHFFFAOYSA-N 474.521 3.260 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 11353263 ICDMDZZDYHJORP-IBGZPJMESA-N 496.507 3.381 0 40 JGAB O=C(Cn1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c2ccccc21)N1CCOCC1 12225926 FWEVIKMCHWJAJF-UHFFFAOYSA-N 450.919 3.267 0 40 JGAB Cc1cc(=O)n2nc(CNc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)sc2n1 12630387 XBGJVHMEMJPHKS-UHFFFAOYSA-N 499.574 3.034 0 40 JGAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1N 12710951 HBYVBADTGSHSSF-IBGZPJMESA-N 483.619 3.328 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)cc1 12804882 OWXWDIQJYLBHHP-HNNXBMFYSA-N 478.530 3.006 0 40 JGAB COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)N1CCCCC1)C(=O)C(C)(C)O2 12875583 BTNIGUAZZSUKMG-UHFFFAOYSA-N 451.523 3.464 0 40 JGAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 13040813 OEOSUXJKRSZITL-QHCPKHFHSA-N 456.949 3.352 0 40 JGAB CCn1c(-c2cccc(OC)c2)nn(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=S 13073609 MJYZNQBHEDIYAQ-UHFFFAOYSA-N 491.614 3.213 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1 13501903 LSRZILPURTWJLH-NRFANRHFSA-N 478.590 3.380 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)Nc4ccc(N5CCOCC5)cc4)ccc32)cc1 13565282 CKDNJDMTCXDDDF-UHFFFAOYSA-N 458.518 3.475 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)CC1 13944898 KPVQRDPKGIYRGQ-IBGZPJMESA-N 464.541 3.055 0 40 JGAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 14006250 FVBPNFYBXZSOGJ-MRXNPFEDSA-N 456.524 3.309 0 40 JGAB O=C(NCCCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NC1CCCCC1 14900514 XJMMERVCGZGGOZ-UHFFFAOYSA-N 457.571 3.291 0 40 JGAB CCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 15780580 QJMFHPPYDKKMKT-UHFFFAOYSA-N 464.971 3.392 0 40 JGAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(N(C)C)o3)c2=O)=N1 15932230 WBXQZZZQEZAYTK-MUPHDSPYSA-N 485.993 3.499 0 40 JGAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@H](C)O[C@@H](C)C2)s1 15943670 NHHDYCJDOOZVBG-GJZGRUSLSA-N 458.627 3.082 0 40 JGAB O=C(O[C@H]1[C@H]2O[C@H](OC[C@H]2OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 15974384 FMCHPGHMRFAHGH-PUJHRNRVSA-N 474.465 3.418 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1 16320887 CHLRITZWXAJBRO-UHFFFAOYSA-N 498.371 3.251 0 40 JGAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1 16472466 YLOQIEYKEYLIMC-UHFFFAOYSA-N 487.622 3.278 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 16742438 AVPAZRSIWOQPKA-HSZRJFAPSA-N 476.529 3.074 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(SCc3cc(Cl)c4c(c3)OCCCO4)nc2)CC1 17934813 ZHXYKQDJQHIIOS-UHFFFAOYSA-N 470.016 3.125 0 40 JGAB O=C1C[C@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1Cc1ccc(Cl)cc1 19877439 HQQSJRBMHSPIMK-DEOSSOPVSA-N 485.003 3.393 0 40 JGAB O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20016471 RUHNDWYXFSRHIV-UHFFFAOYSA-N 455.349 3.305 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)ccc1Cl 20493133 FWDGIUKMKLFCPL-GOSISDBHSA-N 452.916 3.073 0 40 JGAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)C2=O)cc1 22974522 UBDZSDZDWIALPQ-MHZLTWQESA-N 494.567 3.097 0 40 JGAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 23053476 SFESWNWJTNCWOD-LBPRGKRZSA-N 469.542 3.143 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(Cc3ccccc3F)C3CC3)CC2=O)cc1 23955320 HTVRVEFJYBWNGR-LJQANCHMSA-N 487.597 3.400 0 40 JGAB COc1cc(CC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)ccc1C 24683474 VGBYCRIARUDLPJ-UHFFFAOYSA-N 466.607 3.067 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24689749 BLFGOWQKIIMYCF-MRXNPFEDSA-N 450.413 3.164 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 30873134 KOZUFMYTXNGVBG-UHFFFAOYSA-N 466.485 3.282 0 40 JGAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 32416046 SKEDBMKOHYRGPJ-UHFFFAOYSA-N 482.509 3.099 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)[C@@H]1CCCN(c2cnccn2)C1 32803722 RFBKRGUPJNPINO-CYBMUJFWSA-N 455.868 3.462 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3ccco3)N(C)C)ccc2Cl)C1 37477909 VXPAFVRYQWSTSR-YJBOKZPZSA-N 453.992 3.386 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C)c(OC)c1 64370022 NKVUGOICVLJNTR-UHFFFAOYSA-N 456.553 3.422 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)COc1ccc(I)cc1 72330995 QPXGPUDSQHBBDT-UHFFFAOYSA-N 455.248 3.251 0 40 JGAB O=C(CCCc1cn(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCOCC1 100788930 WEROGHWYOMMSTN-FYYLOGMGSA-N 474.605 3.061 0 40 JGAB biogenic COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)[C@@H]3C2=O)cc1 101165980 WSONQEJZGIYKPN-GOTSBHOMSA-N 471.473 3.419 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 107791649 BDZHEGQHQUODIC-UHFFFAOYSA-N 499.564 3.363 0 40 JGAB COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c2ccccc2O1 222553719 FRMIXBQNRMVESI-HYBUGGRVSA-N 494.569 3.208 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222616084 MLVYCULYLZVYHD-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223098278 LVJBEBZHWZROQQ-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223636615 AIYDEYJFMWDKSW-UHFFFAOYSA-N 478.567 3.292 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 224064524 GECGCKZZUCGHLE-FQEVSTJZSA-N 473.639 3.172 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224195037 YZAOBOAJQHKJDP-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 224364155 HVOFHEKYFONYRT-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1C 224579150 AKLDSMUEMAQENU-UHFFFAOYSA-N 460.537 3.385 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224788233 WMMFTZIUHSPTME-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225461321 OBEKMVJMQYCSKH-QGZVFWFLSA-N 499.555 3.413 0 40 JGAB COc1ccccc1N(CCCC(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 225687072 VORFVCXQOREVKC-UHFFFAOYSA-N 456.568 3.052 0 40 JGAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230811 ZHZSLMADHRXPPU-FLSMRUOLSA-N 486.524 3.093 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CCN(C)C[C@@H](Cc4cncc5ccccc45)C3)ccc21 257274751 NMLWYNOGSGHKNQ-LJQANCHMSA-N 473.577 3.207 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 260914809 BONXJDYTRUVVNB-CABCVRRESA-N 473.016 3.084 0 40 JGAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2OC)CC1 408555464 AXDUNXYKBFIMOC-UHFFFAOYSA-N 466.987 3.464 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1 408559938 NOZQFBQCJQCDRQ-CQSZACIVSA-N 468.959 3.405 0 40 JGAB COC[C@H](C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 408622813 RMYVNKGGZFFEIJ-HNNXBMFYSA-N 455.374 3.104 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)Nc1ccc(Br)c(Cl)c1 408645035 JMIHIXMBGPHLGE-NSHDSACASA-N 455.692 3.226 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408665134 OJRCNDHDJJBQQJ-DUXKGJEZSA-N 474.513 3.499 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cccc(C(=O)N5CCOCC5)c4)c3)C(=O)[C@@H]2C1 408683721 NNYXCSAVNLGXJT-XZOQPEGZSA-N 473.529 3.257 0 40 JGAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@@H]1c1ccco1 408732209 PLHUJEJVJPQABB-MUMAZLPKSA-N 473.348 3.263 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 409122241 ZJGXYUKVFAVBHS-AWEZNQCLSA-N 467.975 3.282 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1 409141242 URADABSNMBUMNK-UHFFFAOYSA-N 453.520 3.488 0 40 JGAB Cc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)c(Cl)c4)C3)CC2)c1 585283745 UKPMDMAYLLRLPB-RUZDIDTESA-N 478.992 3.261 0 40 JGAB CN1CCCCCCCCO[C@@H]2CN(C(=O)CCn3ccnc3)C[C@H]2Oc2ccccc2C1=O 643581845 DDIREUUIPZXHEP-DNQXCXABSA-N 468.598 3.374 0 40 JGAB COC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccc(Br)cc12 1250676 FAKUEIVULJJNIS-HSZRJFAPSA-N 499.317 3.030 0 40 JGAB COc1ccc(CCn2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC 3362133 JEQYFUBCNOMOGE-ZDUSSCGKSA-N 473.620 3.420 0 40 JGAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1 8606746 SVJQLHRSFPPSCF-UHFFFAOYSA-N 464.960 3.394 0 40 JGAB CCCCc1ccc([C@H](NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)C(C)C)cc1 8825269 KVDUSQFDMPXDRU-OAQYLSRUSA-N 453.587 3.070 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)nnc2N2CCOCC2)cc1 9468614 OPTKZOUBCBIPGO-GOSISDBHSA-N 492.605 3.268 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCc2ccc(OC)cc2)c1 9508786 ZUQHWYWKJMLYQD-UHFFFAOYSA-N 475.611 3.134 0 40 JGAB CSCC[C@@H](c1nc2c3c(C)c(C)n(CCN(C)C)c3ncn2n1)N1C(=O)c2ccccc2C1=O 9530764 SJRXYKPRWKYPRU-IBGZPJMESA-N 491.621 3.348 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1c2ccccc2OC[C@H]1c1ccccc1 9798925 JSDRRNZGZZYRLT-DEOSSOPVSA-N 494.569 3.253 0 40 JGAB 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466.943 3.072 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCNC(=O)c3ccc(Br)cc3)c2)n1 32933481 FVTGGIVUODNFSH-UHFFFAOYSA-N 455.312 3.266 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 32937144 AQICJUAMIGQRAR-INIZCTEOSA-N 464.547 3.481 0 40 JGAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)no1 32970929 AKQMNALXGNDUKP-AWEZNQCLSA-N 451.980 3.087 0 40 JGAB CCOc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C)OCO5)n2)cc1OC 33279704 HPBADFDTYUNHET-UHFFFAOYSA-N 468.491 3.412 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCc4ccccc43)cc2)C1 35241376 BRHZWDLNOKDWQH-ROUUACIJSA-N 456.564 3.099 0 40 JGAB CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 36584805 XFOSPLNUXDMUSD-SJKOYZFVSA-N 451.545 3.373 0 40 JGAB NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43726950 PIEPGMMLRFZAKU-MHORFTMASA-N 461.827 3.360 0 40 JGAB CCCS(=O)(=O)N1CCc2ccc(NC(=O)C3(c4ccc(OC)cc4)CCOCC3)cc2C1 49511578 JOQRZNIMQJKRQJ-UHFFFAOYSA-N 472.607 3.480 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 57415525 QEBFYPDONNBESP-RUZDIDTESA-N 478.593 3.387 0 40 JGAB CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57608582 QNDROUOWXICPPT-OAQYLSRUSA-N 466.586 3.251 0 40 JGAB CCOc1nc(C)c(CC(=O)N2CCO[C@@H](c3cc4cc(F)ccc4cn3)C2)c(OCC)n1 57774887 JPKWIARZQSXOCE-OAQYLSRUSA-N 454.502 3.412 0 40 JGAB Cc1cc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n(-c3ccccc3)c(=O)c2[nH]1 67236854 LZKDOAAQWBUODN-UHFFFAOYSA-N 473.602 3.459 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1 100398664 SPVBERMWADVLIE-MUEMSNEXSA-N 456.498 3.265 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 115957220 AZLOAPOAIDSLSR-IBGZPJMESA-N 456.543 3.037 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 138973782 VKJBJCPOILFWHN-LJQANCHMSA-N 452.507 3.405 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 222781857 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473.348 3.154 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1 409184522 YTWUNYRXCOUTAH-UHFFFAOYSA-N 491.566 3.340 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1ccnc1C 585272309 MGQNBDFZYFROSI-MHZLTWQESA-N 499.583 3.451 0 40 JGAB COc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 666303 DTHDFECHWCMDOZ-NBAFEDJBSA-N 481.504 3.313 0 40 JGAB O=C(NC1CCCCC1)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)CC1 1324956 RNDRCTMWUSMWQO-UHFFFAOYSA-N 469.977 3.438 0 40 JGAB COc1cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3)n2)cc(OC)c1OC 1361769 ULRZNYUALDQYGP-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cccc(OC)c4oc3=O)cc2)s1 2299571 CKBHLHSYJHYAGI-UHFFFAOYSA-N 486.531 3.269 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc(C(=O)N(C)C)c1C 3523567 ZUSAIAQTFZQNRV-UHFFFAOYSA-N 469.519 3.279 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 6197749 USHFRGMBXQMVPN-UHFFFAOYSA-N 469.607 3.019 0 40 JGAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1 8591949 VYJMHDQRSPOYEG-OAQYLSRUSA-N 477.473 3.441 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccc(Cn3cccn3)cc2)C1=O 8724832 NZRQPVOWNHBXGK-MHZLTWQESA-N 467.529 3.168 0 40 JGAB CSCC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCCC4)CCC(C)(C)O2)C(=O)O 8764558 HEJBMCAIRBCXHU-KRWDZBQOSA-N 489.590 3.477 0 40 JGAB biogenic CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)cc1 8824537 BRMSKDKLFCBQRF-VBKZILBWSA-N 495.985 3.172 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c(OC)c1 9252343 ALRYORHABLSILN-UHFFFAOYSA-N 489.594 3.125 0 40 JGAB COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 9262535 DUVPAJMQKACGAI-XBXARRHUSA-N 481.118 3.135 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1S(=O)(=O)N1CCOCC1 9285077 REUFAEDVQJRCBK-UHFFFAOYSA-N 484.578 3.045 0 40 JGAB C[C@H](Sc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303181 ASPLBHRDMBNHFN-STQMWFEESA-N 471.514 3.293 0 40 JGAB Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 9419500 RRSVQRQHUHBQAB-UHFFFAOYSA-N 456.520 3.034 0 40 JGAB COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)cc1 9424328 NBQFIIVIRSFDDB-UHFFFAOYSA-N 474.348 3.410 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1 9740839 OHBWJKNDMWNBON-FQEVSTJZSA-N 485.967 3.444 0 40 JGAB Cc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 9746735 RVIGTEZEPDDZNT-QHCPKHFHSA-N 475.636 3.025 0 40 JGAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)C(F)F)cc1 9788480 HTEIQFXDMKHHMD-UHFFFAOYSA-N 451.491 3.321 0 40 JGAB CCCCn1nnnc1CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC 9864034 FBDUNUYYNASSAT-UHFFFAOYSA-N 463.633 3.310 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1Cl 10272525 XDYAUXLPUVBBPG-IAGOWNOFSA-N 481.818 3.299 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1ccc(Cl)cc12 10335718 OLHXGETXLJKJGU-JOCHJYFZSA-N 472.954 3.229 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)cc1C 10819261 AXTQRECAPUXNOW-UHFFFAOYSA-N 452.580 3.206 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3ccco3)nc2n(C)c1=O 11758272 NYWFCSGQDJTRAR-UHFFFAOYSA-N 491.451 3.037 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12551791 NPCIIKQPHNVQQK-UHFFFAOYSA-N 482.459 3.177 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 12641113 HDJJVNPQKGVTIK-INIZCTEOSA-N 475.567 3.428 0 40 JGAB COc1ccc(C[C@@H](NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2ccc(OC)cc2)cc1 12694144 MDOPGGSVXLAVGF-TZRRMPRUSA-N 462.546 3.445 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2nc(C)c(-c3nnc(S)n3C)s2)cc1 12767313 ZPLKAYRBIBNYNZ-OAHLLOKOSA-N 494.668 3.176 0 40 JGAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(C)cc1 12787840 SQIACPBIRFZEJS-NRFANRHFSA-N 458.580 3.434 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12793858 WLHCEOVIIXMJKA-ZNWBTVJYSA-N 489.638 3.091 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)COc2ccc(Br)cc2F)cc1 12905395 JGSYHECNDPMASM-LJQANCHMSA-N 451.336 3.465 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 13084825 PNJONXXXWVHOQW-NRFANRHFSA-N 460.937 3.339 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503212 PFVLJLSCJIFGIT-NRFANRHFSA-N 496.029 3.468 0 40 JGAB COc1ccc(CCNC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1OC 13562468 QWJJQFQHAAUFSF-UHFFFAOYSA-N 482.606 3.127 0 40 JGAB Cc1c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 13624658 CSSRNAPPLPRYCD-MRXNPFEDSA-N 451.500 3.360 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(F)cc2)cc1 13632074 DPCAUMVKELKJQB-UHFFFAOYSA-N 477.602 3.268 0 40 JGAB CCc1ccc2nc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)sc2c1 13793666 HVIULFMZAQFGBM-SJLPKXTDSA-N 451.614 3.185 0 40 JGAB COCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)c2c(O)cc(C)n(CCOC)c2=O)c1=O 13839818 QJKDKLWLHGSCQZ-UHFFFAOYSA-N 488.968 3.164 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 13856939 ZMIJEKNHYVFGHD-WECCILKDSA-N 474.513 3.189 0 40 JGAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 14129059 RQKPIFQWFBFIHA-HSZRJFAPSA-N 473.499 3.136 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1)Nc1ccccc1C(F)(F)F 14305276 OGTQCFMWQRRZEA-UHFFFAOYSA-N 490.404 3.438 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 14683273 JOYPADQACOCMDO-HXUWFJFHSA-N 468.554 3.221 0 40 JGAB CSc1ncc(C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)n1-c1ccc(F)cc1 14705257 FNQXURMNLPOYEU-UHFFFAOYSA-N 468.510 3.421 0 40 JGAB COc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 15047579 FULWHYLGUUHEQP-UHFFFAOYSA-N 488.573 3.391 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n1-c1ccccc1 16050957 SBMKQGZNARIWHW-UHFFFAOYSA-N 465.988 3.210 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nn3cnc4ccc(Cl)cc4c3=O)c2)C1 16263799 GBPCDSYCKXIFHU-GASCZTMLSA-N 474.970 3.100 0 40 JGAB Nc1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)nc(Nc2ccc(F)cc2)n1 16670174 LAYKBAIYAFIFPD-NRFANRHFSA-N 452.471 3.009 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17178822 VOHSPXJNVMCGKF-NRFANRHFSA-N 474.966 3.313 0 40 JGAB Cc1cc(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c(C)n1Cc1ccccc1 21135727 XTJUFYKDJUDQDT-BUHFOSPRSA-N 466.559 3.469 0 40 JGAB COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1cccnc1 22108455 URGKTYUKHOENPK-UHFFFAOYSA-N 479.404 3.227 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1(S(=O)(=O)c2ccccc2)CCCC1 22240116 AABKBKZQXUOZKO-UHFFFAOYSA-N 462.593 3.196 0 40 JGAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCc2sccc2C1 22476553 WYKXFHLXOCJXLW-LBPRGKRZSA-N 461.428 3.310 0 40 JGAB CCOc1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(C3CCCC3)CC2)cc1 22929701 RGKLLHPLORGFQB-SANMLTNESA-N 490.608 3.498 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)C(=O)N2CCN(C)CC2)cc1 22996868 JFYXIUKKWRCDQH-UHFFFAOYSA-N 466.401 3.316 0 40 JGAB COc1ccc(C(=O)Nc2cccc(-c3csc(C)n3)c2)cc1S(=O)(=O)N1CCOCC1 23136038 XYXFFVCZWGHTLO-UHFFFAOYSA-N 473.576 3.400 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1 23137342 QUWSEOQDNYXTAS-UHFFFAOYSA-N 476.649 3.080 0 40 JGAB C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)C(=O)N(Cc1ccccc1)Cc1ccccc1 24923765 QOFMLPAYTOCUHG-CJFMBICVSA-N 484.556 3.267 0 40 JGAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2cccs2)cc1OC 27100711 FZJMFXBWELTVLP-HXUWFJFHSA-N 472.588 3.197 0 40 JGAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)o2)n1 28225259 UDBBZEQBWMBPTN-UHFFFAOYSA-N 455.496 3.491 0 40 JGAB CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 28961286 ZKMBPRIPNQAPJV-UHFFFAOYSA-N 476.499 3.453 0 40 JGAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 30758562 GVCKUFBUWTZMIQ-UHFFFAOYSA-N 490.559 3.225 0 40 JGAB O=C(CC[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(OC(F)(F)F)c1 32104502 DFWJWCJEOMFKSX-HNNXBMFYSA-N 465.384 3.358 0 40 JGAB COc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21 32615584 CNSUQMGXWFODDT-UHFFFAOYSA-N 477.546 3.004 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(OCc3ccc(S(=O)(=O)N(C)C)o3)cc2)cc1 36359906 YSBDNUMYZVHRPO-UHFFFAOYSA-N 458.492 3.148 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCN(C(C)=O)CC1 36386941 WVOCUWWAQLNWCP-UHFFFAOYSA-N 458.946 3.012 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)[C@@H]1C 36435368 DZKJMWLDNYXTHX-ZXFNITATSA-N 459.572 3.070 0 40 JGAB CC(=O)Nc1cccc(-n2cnnc2S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)c1 36734803 OGSKCUQYTJOXCP-MRXNPFEDSA-N 466.567 3.078 0 40 JGAB COCc1nn2c(C)c(C(=O)N3CCN(C)CC3)cnc2c1-c1ccc(Br)cc1 38829805 DGQLIKFPKVMTEN-UHFFFAOYSA-N 458.360 3.001 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 39995743 JHCPFJKNBZSRBC-OXJNMPFZSA-N 451.523 3.137 0 40 JGAB COCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2ccsc2c1=O 45939358 UMNFUFYNSLCKLT-UHFFFAOYSA-N 460.537 3.464 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1 57494582 FGRHKWDUXDDGFI-UHFFFAOYSA-N 467.478 3.087 0 40 JGAB COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2cc(C)ccc2n1C 59860519 VXELVRHJEORZGM-UHFFFAOYSA-N 450.539 3.043 0 40 JGAB O=C(OCC(=O)N1CCCc2ccccc21)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 95549325 OJTQPCGHQCTFQJ-CJLVFECKSA-N 455.474 3.454 0 40 JGAB O=C(NC1C[C@@H]2CC[C@@H](C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 100434066 BDXFAAMOJLRGLA-YKFJAUDESA-N 465.602 3.078 0 40 JGAB Cc1ccc(C)c(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)c1 102988128 NWRLMEFTBYLLTF-XMMPIXPASA-N 477.586 3.095 0 40 JGAB CN(CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1 105570739 HPWZGXUXYAZDPQ-GOSISDBHSA-N 450.004 3.383 0 40 JGAB CCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 135662380 CNJVTKLXIFJIFR-UEXGIBASSA-N 484.622 3.136 0 40 JGAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCCC2 223111818 TVLOIRCXXPVJGK-DEOSSOPVSA-N 455.624 3.383 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223227687 OYLUFBOROLVCOB-DZFGPLHGSA-N 474.001 3.315 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224290207 MWAJCLRUWNGTIY-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224604832 JXBKIGAGKLCUIW-HSZRJFAPSA-N 473.639 3.341 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224988081 PHOUCPALESFTEL-LEWJYISDSA-N 473.639 3.401 0 40 JGAB CCOc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 225886689 ZVOWPBUQCIEZCV-UHFFFAOYSA-N 454.932 3.021 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 260932834 NDRONHIPQHJQEJ-KUHUBIRLSA-N 473.016 3.166 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@H](C)COC)S(=O)(=O)c2ccc(SC)cc2)cc1 408629618 FEOYLXKEESXXPG-MRXNPFEDSA-N 452.598 3.154 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408660327 NTJMGTYHPIRRFJ-BSWISCRUSA-N 462.502 3.416 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408836199 ZTAZBRCJEMTJNC-CVGPFBNFSA-N 462.571 3.424 0 40 JGAB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409003072 CYJAEPKDBIKZNV-UHFFFAOYSA-N 496.585 3.493 0 40 JGAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCOCC3)cc2s1)NC1CC1 409336718 PVPFYKMWWZFABV-UHFFFAOYSA-N 496.614 3.392 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(=O)N1Cc1ccccc1 524729363 QCADCNLAJKTUTI-MDLKPKIOSA-N 476.621 3.309 0 40 JGAB biogenic CCc1nccn1CCOc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OC 585274055 UXJPOXRIYJTPHX-NDEPHWFRSA-N 495.620 3.484 0 40 JGAB Cc1ccc(=O)n(CCCOc2ccc(CN3CCOC[C@](O)(COc4cccc(F)c4)C3)cc2)c1 585280675 QXHMHJZCSNQWSV-NDEPHWFRSA-N 496.579 3.407 0 40 JGAB COc1cc([C@@H](CC(=O)N[C@@H](CCSC)c2nc(C)no2)c2oc(C)cc(=O)c2O)ccc1O 604404855 HGUPVDZJIRNAEV-CVEARBPZSA-N 489.550 3.192 0 40 JGAB biogenic CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccc(F)cc3)CCO2)C1=O 643556011 HPVWNCPSLJQMEA-SANMLTNESA-N 470.541 3.066 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 924116 MSYHDVYYQDECKN-UHFFFAOYSA-N 478.662 3.342 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccco1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1339233 WRHRHRRXYCTNMJ-QHCPKHFHSA-N 459.462 3.297 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cn1 2621105 UIPHKSRXFQJUDN-KPKJPENVSA-N 477.970 3.495 0 40 JGAB COc1ccc(C(=O)OCC(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 2639888 PKUFHFLBEXTRLG-UHFFFAOYSA-N 461.536 3.335 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 3310026 KSMNCRQDDVKVBA-MRXNPFEDSA-N 455.502 3.029 0 40 JGAB CCOc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2Cc1nnnn1Cc1ccco1 4354660 KKFHJBOTDFSJII-YQQQUEKLSA-N 450.543 3.029 0 40 JGAB COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6239924 KBOGFHPZRIJRCU-UHFFFAOYSA-N 482.514 3.292 0 40 JGAB CCOC(=O)C1=C(CSc2n[nH]/c(=N\c3ccc(OC)cc3)s2)NC(=O)N[C@H]1c1ccco1 8756393 QUJYPPXLOPLGHD-KRWDZBQOSA-N 487.563 3.269 0 40 JGAB CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(F)cc(F)cc2s1 9151877 VIDKSIYOHKDMDI-UHFFFAOYSA-N 453.536 3.333 0 40 JGAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1Cl 9198879 QZEYATOOXXRXFY-AWEZNQCLSA-N 490.994 3.433 0 40 JGAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@@H]1COc2ccc(Cl)cc2C1 9256904 CWPHFKZDQRUDRR-KRWDZBQOSA-N 461.905 3.418 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9283949 GBJOUTSGMIXYPP-IBGZPJMESA-N 450.944 3.292 0 40 JGAB O=C(CNC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(F)c(F)c1F 9316230 XSLBCZKBOULGKV-UHFFFAOYSA-N 451.470 3.187 0 40 JGAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 9509693 KARJKPDUOZDJBB-UHFFFAOYSA-N 479.602 3.179 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)n2C)cc1 9589512 BXDGFRKJMJATPV-IBGZPJMESA-N 456.593 3.103 0 40 JGAB Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9661688 HCLSLUATXJYPNF-UHFFFAOYSA-N 473.595 3.024 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9867034 GGKTVEZLAXMIHF-UHFFFAOYSA-N 459.568 3.019 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)cc1 9909016 MAKUGXHNOBMEHR-UHFFFAOYSA-N 465.940 3.408 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)cc1OC 10041432 BNCFBJMCZZEAHA-HVJHFUJKSA-N 495.605 3.131 0 40 JGAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c(OC)c1 11024243 YMMYOVYGXXORSQ-INIZCTEOSA-N 455.536 3.324 0 40 JGAB CC[C@@H](C(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1)c1ccccc1 11666193 HEOZVIKTLAYTDV-JOCHJYFZSA-N 483.572 3.154 0 40 JGAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)cc1OC 12415427 UXXBYTKNJFMFIT-UHFFFAOYSA-N 466.563 3.489 0 40 JGAB CN(Cc1ccccc1N1CCCCC1)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 12517459 BZZFGZYTOYQDCZ-RUZDIDTESA-N 450.539 3.262 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1 12578187 YULAYKKQKDTZBG-IBGZPJMESA-N 486.619 3.446 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 12883118 MLZGWLQDDLMNDO-HBFSDRIKSA-N 489.613 3.076 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Br)ccc4[nH]3)CC2)cc1 13023001 BAGZORQRXKKUKR-UHFFFAOYSA-N 478.368 3.086 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 13128107 FLKBJPBGJUZADU-HHHXNRCGSA-N 467.529 3.451 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 13149527 FDXZDBNCAGPDCH-UHFFFAOYSA-N 488.562 3.142 0 40 JGAB COc1ccc2cc(CN(CCCO)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498755 AHOKOYNDHFIXIL-JOCHJYFZSA-N 454.575 3.220 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2 13502007 XVWDJGSGGPZCLM-UHFFFAOYSA-N 498.536 3.075 0 40 JGAB CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15969640 BOKHKNPWCQWAOW-YRIIQKNPSA-N 495.579 3.160 0 40 JGAB biogenic C[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)N1CCN(c2ccccc2)CC1 16747751 QBVREINPIGWSCD-NRFANRHFSA-N 496.567 3.339 0 40 JGAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21 16840240 OTNYNXOJHCUAKY-UHFFFAOYSA-N 489.528 3.112 0 40 JGAB C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)c1c[nH]c2ccccc12 19629207 VLGXNLFHWKYKSZ-HOTGVXAUSA-N 465.531 3.143 0 40 JGAB CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cn(C)c3ccccc23)C1 20503659 HHFYOAFJSKFYKY-ZWKOTPCHSA-N 454.596 3.111 0 40 JGAB biogenic,in-vitro CC(C)CNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898420 DSOCMPXUPMBCDW-UHFFFAOYSA-N 457.596 3.253 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCc1ccc(OC)c(OC)c1 22249132 JELVHQUQXHHKHI-UHFFFAOYSA-N 470.975 3.083 0 40 JGAB COc1ccc([C@H](CNC(=O)CCC(=O)c2ccc(C)c(C)c2)N2CCOCC2)cc1OC 22703361 OEFXONATIQZYKS-QFIPXVFZSA-N 454.567 3.473 0 40 JGAB O=C1C[C@H](N2CCN(Cc3ccc(Br)s3)CC2)C(=O)N1c1ccc(F)cc1 22912220 AXAWAZMDALFNFC-INIZCTEOSA-N 452.349 3.099 0 40 JGAB CC(=O)Nc1ccc(F)c(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1 23003440 IBDQHQBRWZJOCC-UHFFFAOYSA-N 455.458 3.102 0 40 JGAB Cc1cc(C(=O)N2CCN(c3nnc(SCC(=O)Nc4ccccc4)s3)CC2)c(C)o1 23141632 BLCIZDFAGIOSHT-UHFFFAOYSA-N 457.581 3.441 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(Cc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 23956570 KEFBWAIZYPNEQX-UHFFFAOYSA-N 490.633 3.421 0 40 JGAB Cc1ccc(C(=O)N2CSC[C@@H]2C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1 24671951 MOLNQXQVUREXJT-OAQYLSRUSA-N 487.647 3.001 0 40 JGAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)NC2CC2)c1C 25779653 DHLNAFDEOXVGMY-AWEZNQCLSA-N 458.536 3.217 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2csc(-c3ccc(OC)c(OC)c3)n2)c1 26235102 DUYDGOJDKHDVFL-UHFFFAOYSA-N 463.581 3.068 0 40 JGAB Cc1ccc([C@H](NC(=O)CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)c2cccs2)cc1 27556661 BJWLSTGTBUQSSS-MWTRTKDXSA-N 455.605 3.361 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccccc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 33821771 PXHFZQJWXPSKCD-ZAERQUEXSA-N 450.878 3.440 0 40 JGAB O=C(CN1CCN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)CC1)NC1CC1 35400132 OCCMJONLNFSLOL-UHFFFAOYSA-N 466.532 3.469 0 40 JGAB Cc1cccc(C2=NC3(CCN(CC(=O)Nc4ccc(Br)cc4)CC3)NC2=O)c1 35430763 UJQLTKPENFYEPM-UHFFFAOYSA-N 455.356 3.107 0 40 JGAB Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c1 36709228 VAKZUNDYHJTXJT-UHFFFAOYSA-N 450.583 3.429 0 40 JGAB COc1cc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)cc(OC)c1OC 40313182 MFFKMMPLNFDTLC-XMMPIXPASA-N 453.495 3.038 0 40 JGAB biogenic COc1ccccc1CNC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21 57427984 WZQUSHYBUSJVHL-UHFFFAOYSA-N 469.950 3.251 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2ccccc2SCc2cc(C)no2)CC1 58393181 HZMBCOOHZFDQRA-UHFFFAOYSA-N 459.568 3.149 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc(I)cc1)O2 64988515 MELQLDVYBXJHDO-QGZVFWFLSA-N 486.331 3.155 0 40 JGAB O=C(NC[C@]1(O)CCOc2ccccc21)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 77100022 ORPGECBYIAVRON-AREMUKBSSA-N 491.569 3.066 0 40 JGAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)CC1 100777107 WXIMULDBFITBTF-KNJMJIDISA-N 483.650 3.464 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(OCC)c(OC)c4)no3)C2=O)cc1 101272719 DFFJFHHPOOZROU-RTWAWAEBSA-N 492.492 3.036 0 40 JGAB COc1cc(N2C(=O)C[C@@H](N3CCc4c([nH]c5ccc(F)cc45)C3)C2=O)cc(OC)c1OC 101624180 MCNAIPCHLFJIPQ-LJQANCHMSA-N 453.470 3.023 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC)c(N[C@@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)c1 102254672 ICMWEQSRGKFVGV-LJQANCHMSA-N 459.568 3.087 0 40 JGAB COc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1OC 103292590 RMPZFCWPEIJILW-GOSISDBHSA-N 463.456 3.177 0 40 JGAB CCOc1ccc(N(CC(=O)NCC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113938062 ZYTFFQBUDOUHBA-UHFFFAOYSA-N 450.557 3.070 0 40 JGAB CC(=O)OCC(=O)[C@]1(O)[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924887 UOTZPHOHOBMUNX-HFCWVSNDSA-N 490.593 3.286 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222671464 RPQDXEWJBMEVRY-HNNXBMFYSA-N 486.421 3.086 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224109177 RUEPUZQAJSADQG-FQEVSTJZSA-N 499.555 3.415 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224753420 YNUAHOMSLWVZGZ-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCC4)cc3)c2)CC1 224929061 NNBOZJYLZNYDPV-UHFFFAOYSA-N 463.003 3.129 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225142391 RZRAOINWKANNSO-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225172913 NMAYONINMQOCMH-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)C(C)C 225177174 LAIVRSWOGMTWQQ-UHFFFAOYSA-N 471.626 3.200 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 225258670 URRSFJXELHPJBB-SFHVURJKSA-N 499.416 3.491 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225730625 YMUQTHHRTVNFJU-NRFANRHFSA-N 489.638 3.102 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 225851727 JFWHGZQNLACMJO-UHFFFAOYSA-N 481.621 3.108 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 226541644 KMLXKERPZPPYNK-MNLHAWAASA-N 463.917 3.484 0 40 JGAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(CN4CCOCC4)cc3)ccc2c1N 257241949 IAJCMLRKJJDKOH-OAQYLSRUSA-N 493.633 3.438 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NC[C@@H]1CCCO1 408557663 HCUOKXQUIQCQNH-KRWDZBQOSA-N 459.351 3.468 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1ccccc1 408559102 VJZSCOQNDIRMHD-UHFFFAOYSA-N 465.575 3.454 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1 408561174 GZDASFRSFLKRKU-UHFFFAOYSA-N 460.552 3.364 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 408596992 XMCUVCQKRMUYNI-CQSZACIVSA-N 485.541 3.446 0 40 JGAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)c1 408602943 DHGCERJPMIXNHW-UHFFFAOYSA-N 483.546 3.496 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408640911 KIZOITPKWOKKAJ-ZPMCFJSWSA-N 474.513 3.418 0 40 JGAB 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COCCCn1c(S)nc2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2c1=O 40023449 PUUUZAMWJQJVHY-UHFFFAOYSA-N 452.536 3.101 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59432521 XXPYCNPHFIXQLJ-RGUIRCCZSA-N 490.581 3.481 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 67673765 CIYPRRSOIZDTHS-UHFFFAOYSA-N 470.457 3.089 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)N2CCCCC2)CC1 69438019 LQTCBWVWLIWWDH-HXUWFJFHSA-N 461.990 3.204 0 40 JGAB O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc(O)c1CN1CCO[C@@H](c2ccccc2)C1 101373793 FQINUZILZURSPU-RUZDIDTESA-N 479.552 3.380 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222887151 RHUKNXHHTUOPLY-OAHLLOKOSA-N 499.555 3.202 0 40 JGAB CCCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1 223938662 HELXIZTZMIJRIB-ZDUSSCGKSA-N 456.615 3.088 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224987993 RIWZYWDFOMQLFL-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(Br)ccc32)cc1Cl 226047192 HMMCCYFCFPCWOR-UHFFFAOYSA-N 473.776 3.321 0 40 JGAB O=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257224695 FCXNDLZGWBRDBQ-XMMPIXPASA-N 464.453 3.276 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260863433 BYNYIKACLNCTKB-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408613538 VFZWPLRVBGOIAE-INIZCTEOSA-N 453.402 3.348 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408646617 VUUFQDJPVIEITK-OSOLHDCESA-N 486.499 3.342 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(C)cc1 408825817 JNEDVNBUIAUVBW-PRWBYUBPSA-N 468.962 3.466 0 40 JGAB Cc1nc(S/C(=C\c2cc(Br)c(I)o2)C(=O)O)n[nH]1 409192327 WKZNXOHNGFLQGW-CLTKARDFSA-N 456.059 3.291 0 40 JGAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1OCCn1cnnc1 585273186 YBOKDNAMJJQJOI-VWLOTQADSA-N 470.545 3.301 0 40 JGAB COc1ccc(C(=O)[C@H](NCCNC(=O)c2nc3ccccc3s2)c2oc(C)cc(=O)c2O)cc1 1547138566 CMWFPLMVQTTXIW-FQEVSTJZSA-N 493.541 3.216 0 40 JGAB biogenic COC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913721 ZHFRGCYRWHBSMI-UHFFFAOYSA-N 477.542 3.409 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)nc(OC)n1 1510715 LXNQWPTZLNZNOH-UHFFFAOYSA-N 493.339 3.309 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1N1CCOCC1 2639909 NGDIAOQFSNCFPC-FMIVXFBMSA-N 467.547 3.247 0 40 JGAB COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(C)c2)c(O)n1 2694198 MJXJZSKGNXAIKC-UHFFFAOYSA-N 459.549 3.371 0 40 JGAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC(C(N)=O)CC3)c2c1 2713612 TZLJRBFJDJUEDP-UHFFFAOYSA-N 459.955 3.431 0 40 JGAB CN1CCN(c2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3cc4c(cc23)OCCO4)CC1 2713669 LGCJWEVSVOSMOM-UHFFFAOYSA-N 459.955 3.244 0 40 JGAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N2 8296703 YKPQELZUOTYNHM-ICSRJNTNSA-N 456.930 3.258 0 40 JGAB biogenic,in-vitro COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)cc(=O)n1-c1ccc(F)cc1)CC2 9033905 RIVJLKPTTGLRGR-AWEZNQCLSA-N 485.537 3.332 0 40 JGAB biogenic COc1ccc(-c2nnc(S[C@@H](C(=O)NC(N)=O)c3ccccc3)n2C[C@@H]2CCCO2)cc1 9166753 BKBPKUBOLOXQMK-RBUKOAKNSA-N 467.551 3.161 0 40 JGAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9451090 JHKWCFNZWKDXKI-QGZVFWFLSA-N 490.626 3.351 0 40 JGAB COCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519096 BNCJJTLANQTDTE-QGZVFWFLSA-N 461.522 3.123 0 40 JGAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCCC2)c2ccccc21)N1CCCCCC1 9519784 YYNZQHOGFMILKD-UHFFFAOYSA-N 459.612 3.220 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)C(=O)Nc1ccc(Cl)cc1 9662449 BDUHCWPTAVCDBR-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 9714686 XZKUTVYQCLOHTE-VXKWHMMOSA-N 451.567 3.430 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9726052 GHEAKAPBSAMOQU-QGZVFWFLSA-N 480.633 3.003 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NC[C@H]1COc2ccccc2O1 9729761 JFFRUCIMUWYGSC-FQEVSTJZSA-N 473.558 3.437 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9788917 LWQDHNJCFALLLT-UHFFFAOYSA-N 491.635 3.206 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4ccc5c(c4)OCO5)nn23)c1 9829153 MKDVGCSFAQJDIO-UHFFFAOYSA-N 462.491 3.209 0 40 JGAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9872698 DAQPNXNMPYGIHZ-AWEZNQCLSA-N 461.613 3.394 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)c(OC)c1 11918798 UIPBLYGBSGKHNU-UHFFFAOYSA-N 452.507 3.144 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)c2)C1 12109281 PTVJUDAZEZDDIM-IRXDYDNUSA-N 491.635 3.046 0 40 JGAB COCCOc1cc(N(CC(=O)N(C)C)S(=O)(=O)c2ccc(OC)cc2)c(Cl)cc1Cl 12338594 STUOOZQTADQSSR-UHFFFAOYSA-N 491.393 3.311 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341907 XKQCDSAGOHKOIZ-GOSISDBHSA-N 473.505 3.477 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H](c1ccccc1)c1cccs1 12568149 KTBCNJNMEICXJP-QHCPKHFHSA-N 472.588 3.054 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O)c1ccc2c(c1)OCCCO2 12568577 QPJCGNKDFTZCBY-RCZVLFRGSA-N 487.503 3.407 0 40 JGAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12577958 WVUIGQWYNIQRFM-UHFFFAOYSA-N 493.358 3.125 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CCC(N)=O)c3ccccc3)cc2)cc1 12789649 UJGNKWRFZMCYNG-UHFFFAOYSA-N 451.548 3.342 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccccc1 12981849 TYUHTKKFSIHEIB-INIZCTEOSA-N 457.577 3.498 0 40 JGAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccs1 12984838 QHFIWJPCVFKUGX-CYBMUJFWSA-N 463.503 3.424 0 40 JGAB COc1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)c(OC)c1 13083253 OEKXVDHBTFCKPW-UHFFFAOYSA-N 474.521 3.012 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13678680 CKZWJZANDFYFJM-JOCHJYFZSA-N 466.515 3.209 0 40 JGAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1 13693322 AYNRKRXPCQSQFD-UHFFFAOYSA-N 466.581 3.322 0 40 JGAB CC(C)CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)c1 14199794 LQWCPCFXICCHMF-UHFFFAOYSA-N 452.960 3.090 0 40 JGAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)c1 14245078 JLIQIIXGKRALDW-PUAOIOHZSA-N 478.574 3.478 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(-c2ccccc2)cc1 15138155 JFUTZFZGPBVVJX-OAQYLSRUSA-N 470.572 3.071 0 40 JGAB COC(=O)[C@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@@H]1C(C)(C)C(=O)OC 15276716 CNMXMBVWXRIWGK-QWRGUYRKSA-N 464.106 3.203 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1 16139650 NYEHHVZYZLMFBG-SFHVURJKSA-N 455.536 3.202 0 40 JGAB CN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)N(CCc4ccccc4)C(=O)N=C3O)[C@@H]2C1 17016592 PTIWIEPBTQWOKZ-RDPSFJRHSA-N 452.942 3.164 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1cnc3c(cnn3C(C)C)c1)n2CC(C)C 17526522 AZDCGGVSFKSQPN-UHFFFAOYSA-N 494.600 3.239 0 40 JGAB CC(C)C[C@H](C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O 18160289 WDNWGPINJOORSU-HSZRJFAPSA-N 497.617 3.188 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2NC(=O)c2ccco2)NC(=O)N[C@H]1c1ccco1 18358717 PPSZXJXOCSGVIC-FQEVSTJZSA-N 479.445 3.153 0 40 JGAB Cc1c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 20234292 ZHBXOBWCYFULEA-UHFFFAOYSA-N 494.548 3.458 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1cccc(F)c1 20308391 AWXCDNCSEJNJNA-QFIPXVFZSA-N 452.482 3.208 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(Br)cc1 20636752 JXXWKMDSQFQZDB-MOPGFXCFSA-N 456.340 3.214 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CC2)sc(C(N)=O)c1C 21249852 AZHHMFYYRUIYOS-UHFFFAOYSA-N 464.927 3.199 0 40 JGAB C[C@@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1)C(=O)NC(C)(C)C 21605170 QJZCTUCFMLGBQA-GFCCVEGCSA-N 472.485 3.042 0 40 JGAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc2c(c1)OCO2 21810376 HWANRFRABVMPAB-UHFFFAOYSA-N 468.510 3.339 0 40 JGAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NCc3ccc(S(=O)(=O)N(C)C)s3)c12 22142976 WTSFOPSQCKVPGU-UHFFFAOYSA-N 456.549 3.440 0 40 JGAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(c2nnnn2-c2ccccc2)CC1 24781445 XPZQAQPXSOIIHI-UHFFFAOYSA-N 451.490 3.433 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccc(C(=O)N3CCN(c4ccco4)CC3)cc2)C2(CCCCC2)O1 27739525 XPWQMPMIGURDHC-HXUWFJFHSA-N 451.523 3.447 0 40 JGAB CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@@H]1C 30884141 DGJUTBJABJEMNJ-WRDAWAIASA-N 459.631 3.459 0 40 JGAB biogenic,in-vitro COc1cc2c(cc1OC)-n1c(S(=O)(=O)Nc3cccc(Br)c3)cnc1C2 32611957 JSAIAIOQUINLOT-UHFFFAOYSA-N 450.314 3.357 0 40 JGAB O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cccc(-n2cnnn2)c1 32622265 AZILELVJXVWVNZ-UHFFFAOYSA-N 459.535 3.180 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 32638434 VAOGUFKJOZTGJX-ZDUSSCGKSA-N 481.596 3.066 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 32721184 BWCQSNQTYVCYOP-UHFFFAOYSA-N 487.603 3.336 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nccc(C(F)(F)F)n2)sc(C(=O)N(C)C)c1C 32903554 ATCFSRLQFHORSA-UHFFFAOYSA-N 476.502 3.475 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)N1CCc2ccccc21 32910512 KQSXZRULKQLFEA-MRXNPFEDSA-N 455.470 3.012 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1 32998174 SUNHMKACZPBFQZ-UHFFFAOYSA-N 456.564 3.243 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccccc3F)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 33664987 DMUBNBDPHCNFHH-KFWWJZLASA-N 494.610 3.335 0 40 JGAB O=C(COc1ncnc2scc(-c3ccccc3)c12)N1CCN(S(=O)(=O)c2ccccc2)CC1 33856217 XAYQFUPQQANHSF-UHFFFAOYSA-N 494.598 3.270 0 40 JGAB Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccccn6)CC5)n4ccn3n2)cc1C 38653946 CQCUFSYAQOBRBR-UHFFFAOYSA-N 480.576 3.337 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21 44839536 OYDOCHAMZBKKTM-UHFFFAOYSA-N 471.513 3.221 0 40 JGAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N2CCC(c3nc(C)cs3)CC2)c1 58310718 GONSPIGPBPPZBN-AATRIKPKSA-N 466.581 3.223 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1O[C@H](C)CC 107963126 NRTWOEJRCRHFTE-GYBQTFJISA-N 455.305 3.091 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c3)CC2=O)c1 138125567 XCMSAFCBEDRQIJ-PVNHUGKBSA-N 474.513 3.355 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2 222706255 ZSXXPBKUZRWFIS-INIZCTEOSA-N 462.543 3.016 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 222802642 WAAUSEBWJWYSEM-GOSISDBHSA-N 478.958 3.260 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223085002 FBDWXFGNFUAOOC-HXUWFJFHSA-N 499.633 3.253 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1Cl 224278369 QQDWWORKOGYAFP-UHFFFAOYSA-N 459.959 3.266 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1Cl 224686552 DOUYUQUZNNSMMN-UHFFFAOYSA-N 450.995 3.107 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224753194 XLEPFSAYCHZQGY-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1cc(N(CCCC(=O)NCCc2ccc(F)cc2)S(C)(=O)=O)c(OC)cc1Cl 224916672 XBLIQIZTNVCIKI-UHFFFAOYSA-N 472.966 3.401 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225044408 ZATQMJRKDMQNTC-UXHICEINSA-N 499.633 3.252 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225066921 AZAIHQXNPPZGED-OAQYLSRUSA-N 473.639 3.073 0 40 JGAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225275788 CNAHZZCOHWTNFA-IAGOWNOFSA-N 452.960 3.149 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225516774 SJKYBJKUJOHZGD-RUZDIDTESA-N 483.568 3.449 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccccc2Cl)no1)c1ccccc1F 225792445 LOPRDSXMCHSGQR-UHFFFAOYSA-N 466.922 3.392 0 40 JGAB Fc1ccccc1Oc1nccnc1[C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 257304180 SKKAKPCCSSGPNK-SFHVURJKSA-N 450.518 3.414 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 299817568 IXVMHGVQKLDRKH-YMEVCVJZSA-N 480.686 3.390 0 40 JGAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)cc1Cl 408556108 CGEDBZDXAMUDAM-UHFFFAOYSA-N 461.927 3.240 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1 408601392 GKULVMFHDJGTON-UHFFFAOYSA-N 481.574 3.224 0 40 JGAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408666360 YYNOEAJISJFSOR-UHFFFAOYSA-N 477.311 3.445 0 40 JGAB Cc1ccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)cn1 643559382 UKJNDWGKSLDHRE-NRFANRHFSA-N 487.000 3.229 0 40 JGAB CNc1cccc(CCOc2ccc3c(c2)CN(CC(F)(F)F)C(=O)[C@@H](CC(=O)O)C3)n1 581923 KSSPHFGIOASRDE-OAHLLOKOSA-N 451.445 3.283 0 40 JGAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C 686709 QPRRFHALJBVYJU-UHFFFAOYSA-N 453.568 3.205 0 40 JGAB Cc1cc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1C 1335244 KTIRNCQPXGKZDI-FQEVSTJZSA-N 476.982 3.405 0 40 JGAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cc(F)cc(F)c5)CC4)nc32)c1 1352198 GCKZICLVDOSDDX-UHFFFAOYSA-N 478.503 3.478 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)cc(=O)oc2c1 2130336 RECFGSCXLBEPBT-IFXJQAMLSA-N 464.474 3.176 0 40 JGAB biogenic CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(I)c2)c1C 3271537 XYRGENFBJQUYDQ-UHFFFAOYSA-N 455.248 3.453 0 40 JGAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 3407367 REXPGAHSYXAPBR-UHFFFAOYSA-N 482.591 3.374 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(I)cc2C)C1=O 3412139 JQRMBJMSABQTOW-HXUWFJFHSA-N 477.302 3.395 0 40 JGAB Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]c(=O)c1Cc1ccccc1 8606936 ZMCWQFYKNDVBTE-UHFFFAOYSA-N 475.574 3.198 0 40 JGAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8719666 RDUKYDKNXRHSSQ-LLVKDONJSA-N 479.965 3.366 0 40 JGAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1ccc(N2CCOCC2)cc1 8747045 RJFMLUGXWRCGOR-UHFFFAOYSA-N 473.526 3.085 0 40 JGAB O=C(O)[C@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)cc(Br)c3OC(=O)[C@@H]12 8763276 ZLCHJXJCPAEMJD-XSSZXYGBSA-N 493.154 3.187 0 40 JGAB CCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCC)cc2)cc1 9086558 VJCSFLRDWGFMBO-UHFFFAOYSA-N 450.509 3.183 0 40 JGAB CCn1c(SCc2nc(-c3ccccc3)no2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093150 KQMGHFSYWUNNCB-UHFFFAOYSA-N 485.591 3.419 0 40 JGAB COCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 9243212 ZSZCAKPEFQAMJU-QFIPXVFZSA-N 453.495 3.390 0 40 JGAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9255508 OFYYOMIUQKBVQR-XDHOZWIPSA-N 482.650 3.398 0 40 JGAB O=C(NCc1nnc2ccccn12)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1 9463592 DOVLRGUAYHPLDS-UHFFFAOYSA-N 489.601 3.303 0 40 JGAB O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)N1CCN(C(=O)c2ccco2)CC1 9466731 DIVUKWQLZWRFBW-UHFFFAOYSA-N 466.494 3.454 0 40 JGAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1)S(=O)(=O)/C=C/c1ccccc1 9467200 XVXPPNSOCNRGEG-FMIVXFBMSA-N 471.560 3.452 0 40 JGAB O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9467538 ISIKREMRRDXKAP-UHFFFAOYSA-N 482.558 3.184 0 40 JGAB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 9493377 ULPHGWWFASNOPO-UHFFFAOYSA-N 473.570 3.006 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccccc2F)cc1 9514446 NPXIQRPKYDXXJE-UHFFFAOYSA-N 458.511 3.468 0 40 JGAB CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(CC)CC)c3ccccc23)cc1 9519578 JISDQCHNVKFQLN-UHFFFAOYSA-N 471.579 3.321 0 40 JGAB CN(C)C1(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CCCCC1 9535137 WHBWWJHQYWKDQG-HXUWFJFHSA-N 485.654 3.103 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)NCCc1ccccn1 9548448 GTGXWRFTASNNNW-UHFFFAOYSA-N 451.548 3.352 0 40 JGAB CCN(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 9662825 CRMNRJNCWVFLDL-LJQANCHMSA-N 462.641 3.443 0 40 JGAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccco2)cc1 9728553 SSGXBUBHNWVBCJ-LJQANCHMSA-N 454.552 3.065 0 40 JGAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)CC[C@H]1NC(=O)NC1=O 9870566 HQOMPISJJQPVPC-HXUWFJFHSA-N 465.941 3.198 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc([C@H]4CCS(=O)(=O)C4)o3)cs2)cc1 9908925 ASUDFDUOZWTLBA-ZDUSSCGKSA-N 464.594 3.210 0 40 JGAB C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1=O 9910382 LDXUDYNRYCVHBH-MGPUTAFESA-N 480.496 3.386 0 40 JGAB CCOc1cc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)ccc1O 10294998 QQCULXLLKJWSTH-SFHVURJKSA-N 482.298 3.397 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)CC1 10542156 RDZMLCLGJPOWGB-UHFFFAOYSA-N 464.971 3.331 0 40 JGAB Cc1cc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)ccc1Br 11067878 PFPSLSLJBPQDNR-OAHLLOKOSA-N 473.371 3.392 0 40 JGAB CCCCn1c(N)c(N(CCC)CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c(=O)[nH]c1=O 11350793 PQEOLYOJRVDLKU-UHFFFAOYSA-N 485.585 3.206 0 40 JGAB COc1cc(NC(=O)CCNC(=O)c2ccc(Br)cc2)ccc1N1CCCC1=O 11753169 LPHFIKPAGLWQML-UHFFFAOYSA-N 460.328 3.343 0 40 JGAB CCCc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(=O)n(C)c(=O)n(C)c2n1 11758089 DUWSLDRZXNLNEY-UHFFFAOYSA-N 468.366 3.017 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 11907083 VTRHIEGUCWZJIS-NRFANRHFSA-N 496.994 3.246 0 40 JGAB CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)cc1 11964006 JESHZWSBWJNTLN-UHFFFAOYSA-N 481.578 3.027 0 40 JGAB CCN(c1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1)C(C)C 12522028 CVMLSQSAPQMQRT-UHFFFAOYSA-N 498.653 3.290 0 40 JGAB O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 12531841 KBGAIXXHURCUAE-UHFFFAOYSA-N 484.965 3.275 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)COc2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 12766321 BQSZBKXABJPFKA-UHFFFAOYSA-N 490.947 3.433 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccnn1Cc1ccccc1Cl 12812719 NKDCHXJLOAFJMY-UHFFFAOYSA-N 488.997 3.177 0 40 JGAB Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12996379 YKCMEUKAZLFCTA-UHFFFAOYSA-N 460.552 3.039 0 40 JGAB COc1cccc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)c1 13008628 VXPXEFZXVLKYTG-QFIPXVFZSA-N 454.523 3.266 0 40 JGAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508555 JTAGTLPBULRZTF-HSZRJFAPSA-N 465.485 3.009 0 40 JGAB CC1=NN(C(=O)CCCCC(=O)N2N=C(C)C[C@@]2(O)c2ccccc2)[C@@](O)(c2ccccc2)C1 13757067 XKFMHXJZESXJHR-WMPKNSHKSA-N 462.550 3.454 0 40 JGAB O=C(NCc1nnc2n1CCCCC2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 14485218 GMDKTDGACXVSEK-UHFFFAOYSA-N 465.579 3.076 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)CC1 15388578 ACWUCXOHODHCES-UHFFFAOYSA-N 463.987 3.471 0 40 JGAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16021983 ZZNVCFPYHQHOGD-IZVOXBDFSA-N 460.509 3.069 0 40 JGAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccccc1 16599398 NNJVITHXROPNSF-SANMLTNESA-N 492.645 3.230 0 40 JGAB CCCCN(C(=O)COC(=O)c1cc(C)n(Cc2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 16685130 RYJOHKHTKQBYOB-NRFANRHFSA-N 460.596 3.126 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1 16845339 KPKSMXXOAPCPIB-HSZRJFAPSA-N 479.514 3.087 0 40 JGAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)sc2c1CCCC2 20462745 PPYHWXUDVJQTHZ-UHFFFAOYSA-N 464.565 3.350 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(Cl)cc1 20637172 GAYMZQKKPQWAQW-WOJBJXKFSA-N 458.921 3.008 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 20737410 SKVILEPKTYOTCY-LJQANCHMSA-N 478.368 3.063 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 20756845 UOYSFVBRWWUXGQ-GKCMWKHDSA-N 456.546 3.238 0 40 JGAB biogenic CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 21123106 LTQCUDYJXDDHHG-SFHVURJKSA-N 481.350 3.317 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 21993444 MKGKMIGTHBIHHS-HDICACEKSA-N 499.589 3.035 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929192 HEVWPDBKRMBOHB-RUZDIDTESA-N 462.598 3.388 0 40 JGAB Cc1cc(=O)c(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)nn1-c1ccccc1C(F)(F)F 23055252 GOAIAELKXASPBU-SFHVURJKSA-N 492.523 3.425 0 40 JGAB O=c1c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)n1C[C@@H]1CCCO1 23126714 OPIVKDVGXKNRBD-INIZCTEOSA-N 472.423 3.459 0 40 JGAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@H](O)COc2ccccc2F)CC1 23389053 HOLCVZBTDUFTQB-AWEZNQCLSA-N 496.910 3.244 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C(C)C)cc1 23485979 CLXXLYDKLMGDLG-UHFFFAOYSA-N 472.538 3.185 0 40 JGAB O[C@@H](CNCc1ccccc1)COCC1CCC(COC[C@@H](O)CNCc2ccccc2)CC1 26897822 CSECYCFJTCNUQP-PAIGMYNKSA-N 470.654 3.127 0 40 JGAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3cccc(Br)c3)no2)C(=O)N1c1ccc(F)cc1 38486479 OEKJAXFIDGCFOS-CVEARBPZSA-N 471.246 3.132 0 40 JGAB CCOc1ccccc1-c1noc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)n1 38486661 QLJVKQINRNOKPH-UHFFFAOYSA-N 463.885 3.187 0 40 JGAB Cc1cc2nn(CC(=O)NCCc3cccs3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67239688 ATAPCAMBHRZBGD-UHFFFAOYSA-N 461.469 3.306 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(Cl)c4n3C)cc2)C[C@H](C)O1 100821284 LRMNDYRYUUHVHN-HBRJRDIYSA-N 480.011 3.432 0 40 JGAB CC1(C)OC(=O)C(Cc2cccc3ccccc23)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(=O)O1 101369222 LCGNVCPXTKLXJX-DENIHFKCSA-N 486.568 3.486 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222390506 RLBURNIBBOUFRC-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1C(C)C 222713662 RWGPDJDVFBJBLI-UHFFFAOYSA-N 495.667 3.172 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223061886 SSGGPSBUKPXMQL-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223421998 SEJQJKOTWVXXQP-OAQYLSRUSA-N 495.592 3.453 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223632649 YNFLNMCRENQFAM-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2C)no1 224291481 LRJVEHGDMACEPI-UHFFFAOYSA-N 498.605 3.429 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)c1 224785477 MRXKHONFILPUFW-UHFFFAOYSA-N 469.651 3.449 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224815689 SQIHAVMQBQPZOO-IBGZPJMESA-N 459.612 3.152 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 225196246 AHONRYGAHZQJBO-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CCc1nc2ccc(NC(=S)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2s1 225229198 PDCYKTCTIKBHJP-UHFFFAOYSA-N 476.649 3.366 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1 225406207 NHUAESIRTAFMNT-CYBMUJFWSA-N 486.737 3.487 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-n1cnnc1 225499516 OCANMZOSNHGFSV-GOTSBHOMSA-N 472.578 3.014 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 225681653 CWFSUFKOMMLQHX-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cccn2)C1)N1CCOCC1 257270862 MVYLETABWYCGEU-VWLOTQADSA-N 489.016 3.253 0 40 JGAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCN(C)CC3)CCOCC2)c1 257301220 RXMCMGAJFKQEPL-UHFFFAOYSA-N 469.601 3.204 0 40 JGAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](COC(C)(C)C)NC(C)=O)CC[C@@H]3O[C@H]21 257307000 SWVIKCLUFNRUKK-NSMXDQILSA-N 488.625 3.481 0 40 JGAB O=C(O)CCCC(=O)N[C@@H]1C[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257319973 VUUTYSBDNSTNKY-ZLSIYFNSSA-N 472.969 3.019 0 40 JGAB Cc1cccc(CN(C(=O)CCCN(C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1 260707320 BKOSFZVVOYKUNZ-OAQYLSRUSA-N 473.639 3.338 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1 408596082 PGCVGLHZUVRSNM-UHFFFAOYSA-N 473.530 3.115 0 40 JGAB COc1cccc2cc(C(=O)N3CCC4(CC3)NC(=O)[C@@H]3CN(Cc5ccccc5)C[C@@H]34)oc12 585106219 FTDPFKYTOQDBIW-RTWAWAEBSA-N 459.546 3.294 0 40 JGAB CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O 604403964 GGPFVOUSRYPHGW-OZXSUGGESA-N 499.567 3.100 0 40 JGAB biogenic Cc1c(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)nc2ccccn12 1565555719 GBJRFYYPFVMCDE-LXFBAYGMSA-N 481.556 3.075 0 40 JGAB C[C@@H](C(=O)Nc1nc(-c2ccc3ccccc3n2)n[nH]1)c1ccc(S(=O)(=O)N(C)C)cc1 1628237040 KGGPZIFLXREUQN-CQSZACIVSA-N 450.524 3.012 0 40 JGAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N[C@H]1CCCc2ccccc21 1889186695 WAOBIBJUWINSSL-SANMLTNESA-N 496.611 3.247 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 883307 JHTQATAPELYECY-UHFFFAOYSA-N 464.635 3.088 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 1325764 UIWFEKVORZUIIM-KRWDZBQOSA-N 474.590 3.376 0 40 JGAB O=C([C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1)N1CC[C@]2(O)CCCC[C@@H]2C1 2398730 AKRWSCZQWKMELB-WNOPAQSVSA-N 477.026 3.383 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3255768 NNEDLONFTIVJKV-UHFFFAOYSA-N 494.997 3.281 0 40 JGAB CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(F)cc2)CC1 6148983 BYDQQMCVEKNFSG-HSZRJFAPSA-N 476.512 3.252 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1OC 8735916 VZGRLXJSRQNSFP-INIZCTEOSA-N 464.507 3.390 0 40 JGAB COc1ccccc1[C@@H]1CN2C(=O)CN(C[C@@H]3CCCO3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789256 GNTXKSMHXKOEDF-RTMHETIGSA-N 459.546 3.387 0 40 JGAB biogenic CC(C)[C@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCO2 9076868 AATRGILUTSPGDD-VWLOTQADSA-N 464.566 3.251 0 40 JGAB COc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1NS(=O)(=O)c1ccc(F)cc1 9116181 HHYZXQKNVSHSJK-UHFFFAOYSA-N 498.540 3.261 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccccc3F)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 9158863 DMUBNBDPHCNFHH-RBSFLKMASA-N 494.610 3.335 0 40 JGAB CCn1cc(C(=O)NCCC(=O)N[C@H](C)Cc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 9304280 UUBAKWGOZOZJRE-MRXNPFEDSA-N 488.544 3.099 0 40 JGAB C[C@@H]1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2S1 9366043 LQYNWROTRXBJMU-QGZVFWFLSA-N 462.593 3.004 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCSc1nc2ccccc2s1 9375050 BDBJYORBOCIVNI-UHFFFAOYSA-N 456.597 3.206 0 40 JGAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)NC[C@H]1CCCO1 9730439 LTCUNQHYNQRSOZ-CQSZACIVSA-N 459.593 3.365 0 40 JGAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccccc1OCC 9761820 ODZRLAJTBBZBTQ-UHFFFAOYSA-N 451.479 3.134 0 40 JGAB CCc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9806401 SSVPNKASOLBHJO-OAQYLSRUSA-N 457.596 3.082 0 40 JGAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccccc1Cl 9936234 FKQHACUHKFWWQO-UHFFFAOYSA-N 450.720 3.202 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCOC3CCCCC3)c2c1 11355928 OBMIAJSHCDCTGE-UHFFFAOYSA-N 463.600 3.028 0 40 JGAB Cc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 12485809 KYFKGHFNVUKSIK-BVAGGSTKSA-N 489.572 3.383 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1SCC(=O)N1CCCC1 12548696 FHGRJFLQRFSZMR-UHFFFAOYSA-N 497.602 3.244 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 12641895 CQIUHNJHGJDGNW-JXMROGBWSA-N 453.608 3.332 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCCc1ccc2c(c1)OCCO2 12683734 KGIUVKUIRUBVTG-UHFFFAOYSA-N 453.545 3.317 0 40 JGAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c(C)c1 12709313 VGOTUTLVJUSLSB-UMSFTDKQSA-N 487.597 3.222 0 40 JGAB COc1cc(C(=O)N[C@@H](C)C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)cc(OC)c1OC 12770668 OERMZKBMWFLKHH-PKOBYXMFSA-N 489.638 3.482 0 40 JGAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12844841 WCKXBKMTPRHWML-UHFFFAOYSA-N 472.350 3.303 0 40 JGAB CCc1ccc([C@H](NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2cccc(F)c2)cc1 12934327 KYGWJFMVXBXBFN-QFIPXVFZSA-N 452.530 3.353 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1 12977980 JLEVTUYZFPDVIB-INIZCTEOSA-N 462.543 3.265 0 40 JGAB CCCCN(C(=O)CN(C)Cc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13031722 JJIHHQBFBCZMKF-UHFFFAOYSA-N 484.428 3.347 0 40 JGAB CCOc1ccc(C2=N/C(=C\c3ccc(OCC(=O)N4CCCC4)c(OC)c3)C(=O)O2)cc1 13095610 FYMZSLLCGRARQW-ZHZULCJRSA-N 450.491 3.440 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)CCCOc1ccc(Br)cc1 13158008 NPPLKMHCNNRHHP-UHFFFAOYSA-N 496.354 3.494 0 40 JGAB CCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1 13508023 HLZYNEFZRWRPIO-DEOSSOPVSA-N 485.581 3.073 0 40 JGAB Cc1ccccc1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 13565375 NSTWEYFATCCURH-UHFFFAOYSA-N 472.611 3.054 0 40 JGAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 13659875 RMGGVRKIYNZARK-VSKRKVRLSA-N 460.442 3.150 0 40 JGAB COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCCC1 13683345 WDYWLQHVRPYRRY-UHFFFAOYSA-N 464.540 3.148 0 40 JGAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)s2)CC1=O 13942578 GPIMMIOAXHPQNB-QGZVFWFLSA-N 484.603 3.342 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 14301769 RIQZSISZUPKRBO-UHFFFAOYSA-N 467.547 3.483 0 40 JGAB CCN1C(=O)[C@@H]2C(c3ccccc3)(c3ccccc3)N(C)C(=O)[C@@]2(C(F)(F)Br)C1=O 15231425 SJVPAMRKPNQCGT-OXJNMPFZSA-N 477.305 3.381 0 40 JGAB O=C(c1ccccc1I)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 16689879 SXTITYSYDSSDFD-UHFFFAOYSA-N 477.350 3.034 0 40 JGAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2N)c(C)c1 17150950 VPZNFZSAZANCAG-OAHLLOKOSA-N 455.540 3.078 0 40 JGAB CCn1c(=O)n(CCC(=O)NCC(=O)Nc2ccc(Br)cc2C)c2ccccc21 17958954 NSIQPBQWKKAVTA-UHFFFAOYSA-N 459.344 3.039 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2C[C@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F 18461478 NWQIZGNWKHMNNR-SUGNUUNCSA-N 472.557 3.183 0 40 JGAB COc1ccc(-c2nc(CSc3nnc(CN4CCCC4=O)n3-c3ccccn3)no2)cc1 22956272 MQCNTHHPGBBFEE-UHFFFAOYSA-N 463.523 3.136 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCCCn1nc(C)cc1C 23246013 OVQPMHNRIIZMAJ-SFHVURJKSA-N 467.433 3.320 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N(C)Cc3ccccc3N3CCCC3)c2c1 24190920 MXMJTDQBSPJTJE-UHFFFAOYSA-N 496.633 3.431 0 40 JGAB C[C@H](NC(=O)C1CC1)C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 24751689 JWDKJHACAZFUIK-SOOGHKCXSA-N 456.351 3.061 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)COc3ccc4c(c3)CCC(=O)N4)CC2)c(OC)c1 25457607 QKZYDEGCUUXCSN-UHFFFAOYSA-N 452.507 3.292 0 40 JGAB Cc1cc(=O)c(C(=O)NCc2cccnc2-n2ccnc2)nn1-c1ccccc1C(F)(F)F 29914470 NJHAFJFCOMBEFC-UHFFFAOYSA-N 454.412 3.070 0 40 JGAB COc1cc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)cc(OC)c1OC 32816936 VRLWFGXBBITZEM-SFHVURJKSA-N 455.902 3.399 0 40 JGAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@@H](C)c1cccc(OC)c1 32927266 RYSVZQGLHUEXJP-KRWDZBQOSA-N 496.029 3.391 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21 32945524 GXBXAVHHCRSFNV-UHFFFAOYSA-N 477.970 3.429 0 40 JGAB Cc1cccc(-c2nnc([C@@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)c1 35392742 FXDFMYGTTFUAPB-GOSISDBHSA-N 484.578 3.274 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2 35529740 ZTFXMCSBNIZBTN-OAHLLOKOSA-N 459.568 3.182 0 40 JGAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 36067468 CIKRFVBQDXQSIY-QAPCUYQASA-N 483.635 3.190 0 40 JGAB O=C(CN1CCN(Cc2nc(-c3cccs3)no2)CC1)Nc1ccc(OC(F)(F)F)cc1 39978293 CBMBZVZDEZOJKV-UHFFFAOYSA-N 467.473 3.453 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 40488382 QRSZYTSHCHXWGE-UHFFFAOYSA-N 469.563 3.086 0 40 JGAB COc1ccc(CCNC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1OC 49002493 KASJXIFPCQQTRK-UHFFFAOYSA-N 478.480 3.081 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)[C@@H](C)C1 57064028 AZRKVCGPJXKVTI-KRWDZBQOSA-N 450.539 3.421 0 40 JGAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 67217844 NMFAMMATEKYKOK-UHFFFAOYSA-N 478.549 3.010 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NCc1ccc(F)cc1 67218979 OITKHFVQWJQHJA-UHFFFAOYSA-N 478.871 3.322 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)ccc3OC)c2=O)c1 67673519 AUKLWBWFSHYSBM-UHFFFAOYSA-N 495.557 3.328 0 40 JGAB COC(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 77199999 MCASRJCYULUNMJ-QFIPXVFZSA-N 495.561 3.199 0 40 JGAB Cc1ccccc1OCC(=O)N[C@@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 100749482 ZIKQGYNALNCREM-QYWGDWMGSA-N 484.811 3.467 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc4cc5c(cc4nc3N3[C@H]2[C@@]2(C)C[C@H]3CC(C)(C)C2)OCO5)C1=O 100788465 SGCBAMJSWCCIHN-LVARUYSCSA-N 490.560 3.330 0 40 JGAB CSCC[C@H](C(=O)O[C@@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220451 HZTXLTZBHYMZJJ-LRPYUNQRSA-N 467.587 3.284 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 104169906 CREKLQNYVJDFPW-GATIMQMVSA-N 481.508 3.454 0 40 JGAB COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 144685597 KUXWZQYDUAMTHE-FQEVSTJZSA-N 473.529 3.382 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223553489 NTOJRLODKFSIBX-LJQANCHMSA-N 494.057 3.337 0 40 JGAB Cc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)s2)cc1 224128199 AHOWXYBDDFLLQL-UHFFFAOYSA-N 458.550 3.418 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224290638 YMNULKZSDMCADI-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB O=C(COc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224416418 LZNPGHRHIQNGOX-UHFFFAOYSA-N 452.960 3.089 0 40 JGAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476566 MPSFBEKDSYQVCF-NRFANRHFSA-N 499.054 3.427 0 40 JGAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C)ccc2O1 224493050 HQDCIIGRYXSEQE-XMMPIXPASA-N 482.558 3.155 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224609410 IBJWKKUAACJTSL-JOCHJYFZSA-N 494.057 3.400 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 224808330 ZAJCJRYZDMKILE-UHFFFAOYSA-N 458.939 3.229 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225195164 KXWFXQPRWHNSMU-KRWDZBQOSA-N 498.020 3.433 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)cc1OC 226056656 YDJNILPBUHELMR-UHFFFAOYSA-N 471.373 3.342 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408592971 LGFQWFPMSVAGEX-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3CC)C2)cc1 408647559 UVWHCLMJKNEBHE-IBGZPJMESA-N 452.507 3.351 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408665901 QWCKXUBVMJGXGT-PDVDRFNYSA-N 460.530 3.119 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)cc1 408669804 SBECBNFDFBUCDK-QNCGSCOCSA-N 498.535 3.211 0 40 JGAB COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 524729953 PEQOBKZQNKHKMP-NKPVKCJDSA-N 492.620 3.322 0 40 JGAB biogenic Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cc(C)n(C)n3)CCO2)ccc1Cl 585286750 QQTKQPNSGVQWSB-VWLOTQADSA-N 489.016 3.383 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 875517 JOCDUUAVPYHJNM-UHFFFAOYSA-N 464.635 3.354 0 40 JGAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 921284 XQXSJVYTWUAFRT-NVQXNPDNSA-N 491.592 3.335 0 40 JGAB O=C(Nc1ccc(-n2cnnn2)cc1)[C@@H]1CCCN1C(=O)Nc1ccc(Br)cc1 1343502 SGIBAVMGYVSYMH-KRWDZBQOSA-N 456.304 3.060 0 40 JGAB COc1cc2nc(C3CCC3)n(NC(=O)[C@@H](OC(C)=O)c3ccccc3)c(=O)c2cc1OC 1365203 BVBAOSLGFRVDAK-NRFANRHFSA-N 451.479 3.056 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@@H]1c1ccccc1Cl 2440750 XRKJYBFPABDBJP-FQEVSTJZSA-N 480.904 3.455 0 40 JGAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)cc1 4235800 RKAXAPCFMCTBKB-MTQWCTHYSA-N 478.423 3.421 0 40 JGAB biogenic,in-vitro O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 6134857 FCOGGOUZTMRQHC-UHFFFAOYSA-N 466.588 3.341 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 8601422 AHMVBQUUDIKANT-KRWDZBQOSA-N 483.036 3.453 0 40 JGAB CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)OCO2 8816584 CYLDCEFHOBULQC-UHFFFAOYSA-N 452.532 3.410 0 40 JGAB Cc1cccc(-n2ncc3c(O)nc(SCC(=O)N4CCN(c5ccccc5)CC4)nc32)c1 9018904 CASQVVUKHNJFHG-UHFFFAOYSA-N 460.563 3.270 0 40 JGAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(OC)c4)cc3)nn12 9142226 KZQJOOUFZWUXTO-UHFFFAOYSA-N 452.565 3.228 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nnc2-c2ccncc2)cc1 9204777 YXQXFMAKRZDAJH-FQEVSTJZSA-N 489.557 3.386 0 40 JGAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9263937 RYSSBAZVJNZPDG-UHFFFAOYSA-N 457.575 3.061 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12 9284161 FWBCRHZZWDXLLH-UHFFFAOYSA-N 484.578 3.148 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)NC1CCCCCC1 9438498 GWAMLTBIYNGFOY-UHFFFAOYSA-N 493.409 3.010 0 40 JGAB Cc1ccc(NCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 9469746 MENPSEWWSPMZBP-KRWDZBQOSA-N 488.635 3.257 0 40 JGAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9578887 WVTJQIOKSHOKNR-UHFFFAOYSA-N 477.970 3.061 0 40 JGAB C[C@@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2S1 9869398 FLQWNKUZWHRVEK-MRXNPFEDSA-N 479.649 3.112 0 40 JGAB COc1cc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1OC 9942136 WFPUZSDQKUAWBW-OAQYLSRUSA-N 450.499 3.243 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)c1C 9949016 YZYLVWALONMKGN-MYYSRTQBSA-N 455.511 3.245 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2ccc(=O)n(C)n2)c1 10324825 LTLIVBMTIJDGMK-UHFFFAOYSA-N 450.314 3.019 0 40 JGAB CC(C)OC(=O)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 12561946 DCKQRZIPDPIYNN-QHCPKHFHSA-N 465.550 3.470 0 40 JGAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)c1ccc2c(c1)NC(=O)CO2 12762934 BKTUEAZJAFBYLJ-KZULUSFZSA-N 452.492 3.022 0 40 JGAB O=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12919787 PLBOAGDMKNAMPX-UHFFFAOYSA-N 481.968 3.362 0 40 JGAB CCCNC(=O)CN(C)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1C 12981791 COIZWGKVZKAWHQ-UHFFFAOYSA-N 472.998 3.424 0 40 JGAB O=C(CN1CCN(C(=O)COc2ccc(Br)cc2)CC1)Nc1ccccc1Cl 12996674 DPQYLYGSTLWLMK-UHFFFAOYSA-N 466.763 3.264 0 40 JGAB C[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 13776728 DMUBNBDPHCNFHH-QLFBSQMISA-N 494.610 3.335 0 40 JGAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 13786233 UKSMXHCDOPSMEB-IJEWVQPXSA-N 494.610 3.335 0 40 JGAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(Cc5cc(=O)n6ccsc6n5)CC4)c23)C1 15143786 NMQAYEVELYJTFD-CQSZACIVSA-N 452.609 3.208 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)[C@@H]1CCS(=O)(=O)C1 16091220 QTBLOYPFBLKMAC-QWHCGFSZSA-N 468.670 3.059 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(OCC)cc2)NC(=O)N[C@H]1c1ccco1 18264599 NDOVOACDRUKYQS-QFIPXVFZSA-N 470.478 3.056 0 40 JGAB O=C(OCCN1CCN(CCOCc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1 19795263 UOOBANRGWXKFKE-UHFFFAOYSA-N 474.601 3.300 0 40 JGAB CCOc1cc([C@@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(I)c1O 19812143 KMAHUIWLUOVXQD-UHFFFAOYSA-N 470.267 3.050 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22249357 ZUVFPYRSWVHQSN-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22929014 DSTHWHWUTROXHK-SFTDATJTSA-N 482.433 3.478 0 40 JGAB COc1cc(C(=O)NCC(=O)N(Cc2cccc(Br)c2)C2CC2)cc(OC)c1OC 23112955 ZGZKHPGPQJFDQF-UHFFFAOYSA-N 477.355 3.396 0 40 JGAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1 23126616 LXCOFKSZAUTVQD-VQTJNVASSA-N 460.450 3.082 0 40 JGAB CCn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)nc2cc(S(N)(=O)=O)ccc21 23223630 KIPNYXWXDWVBMI-GOSISDBHSA-N 499.574 3.360 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1Br 24173423 WQNYHFDZNRPGNV-UHFFFAOYSA-N 490.759 3.401 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610206 NIIIDIUUFHPSCR-UHFFFAOYSA-N 461.559 3.146 0 40 JGAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1F 26363043 JOXVMODANMWARR-KRWDZBQOSA-N 459.543 3.300 0 40 JGAB Cc1ccc(OCc2nc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cs2)cc1 26877602 CKFKSTLDROLWRZ-UHFFFAOYSA-N 457.577 3.484 0 40 JGAB C[C@@H](NC(=O)c1ccc(Br)c(S(N)(=O)=O)c1)c1ccccc1Br 31487083 RPUHHXQLXPFJOQ-SECBINFHSA-N 462.163 3.350 0 40 JGAB CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)c1sc(-c2ccc(F)cc2)nc1C)C(=O)O 32124452 RKUDWZCHHOQWLV-HOTGVXAUSA-N 499.655 3.432 0 40 JGAB biogenic COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1c[nH]c2ccccc2c1=O 32809952 IBBXWNKCPMHWET-UHFFFAOYSA-N 455.536 3.354 0 40 JGAB CCOC(=O)c1c(C)oc2nc(COC(=O)[C@H](NC(=O)c3cccc(C)c3)C(C)C)nc(N)c12 32865371 GLSVIONCFJCFKM-LJQANCHMSA-N 468.510 3.096 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 33552784 UJHMRXUTEJHLJT-UHFFFAOYSA-N 453.568 3.144 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3)[C@H]42)cc1 33821770 GYWCBKGWZDIYAC-AGMHDLFCSA-N 450.878 3.440 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)C1 35325725 SMNXTOCUGCYVLO-QZTJIDSGSA-N 478.622 3.016 0 40 JGAB CCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)cc(C(C)C)nc21 40152007 AXUBMTIYRPKCHC-UHFFFAOYSA-N 457.481 3.359 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 40161506 VOKOIKMXAZEYNL-UHFFFAOYSA-N 475.567 3.227 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)sc2c1CCC2 44859820 LNBMDGSYMUBITN-UHFFFAOYSA-N 466.581 3.217 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3F)nc3[nH]ncc3c2=O)cc1Cl 51316636 YLHTZNQMAYCCFE-UHFFFAOYSA-N 491.907 3.458 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(Cn2ccnc2-c2ccccc2)CC1 62129323 INJLZALWVSCGEY-UHFFFAOYSA-N 494.617 3.123 0 40 JGAB O=C(c1cc(Br)c(O)c(Br)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 95483512 UVQVNIUXTRFGNT-LBPRGKRZSA-N 464.007 3.338 0 40 JGAB O[C@@H](C/N=c1/sc2ccccc2n1C[C@H](O)COc1ccccc1)COc1ccccc1 100529198 OAHORWXWNJJTCJ-WLNNKCLUSA-N 450.560 3.483 0 40 JGAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12 101344259 IHJYXJPCPILYFJ-FDGPYGQJSA-N 453.901 3.325 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)NC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c2ccccc2O1 102552586 XLXSHRKBCCVDMK-AJTFRIOCSA-N 498.583 3.438 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222719433 ZPLFOIJLTSXXQH-OAHLLOKOSA-N 486.421 3.086 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 222964353 RRMWNAXIAJSMIU-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223039295 DGGQACICPMKRTN-FQEVSTJZSA-N 483.993 3.107 0 40 JGAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224065325 KCIHWFZGLIIARP-ZRBLBEILSA-N 467.610 3.094 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCN(C)CC1 224514671 DKNOXHDBBHWJLV-IBGZPJMESA-N 471.623 3.216 0 40 JGAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224794958 YQIHWJWNFKQJGG-INIZCTEOSA-N 451.539 3.032 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225125945 LNWOAQPOZGFFTL-HSZRJFAPSA-N 473.639 3.258 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225262461 HEOMPBDNTYJXMO-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CN(Cc1cccnc1)Cc1nc(C2(O)CCN(C(=O)NCc3ccccc3)CC2)cs1 225426136 NZCYWYXVVLAFMK-UHFFFAOYSA-N 451.596 3.363 0 40 JGAB biogenic,in-vitro COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3OC)s2)cc1 225748332 OJDSNURECYOLKB-UHFFFAOYSA-N 474.564 3.259 0 40 JGAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@](O)(CN(C)Cc3ccc(F)cc3)C2)cn1 257210690 BVSHPUBPVLRDEW-RUZDIDTESA-N 450.514 3.425 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3)C2)CC1 257220417 DKUJGCFODPYRFE-IBGZPJMESA-N 452.555 3.250 0 40 JGAB CCc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)no1 257242327 IBYFOHQPINVZHO-KKSFZXQISA-N 461.946 3.049 0 40 JGAB O=C(NCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)c1nc2ncccn2n1 257332903 XZHHNWRHYPXGCU-KRWDZBQOSA-N 498.469 3.017 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1 408594354 QAVNBGGKERRHKT-UHFFFAOYSA-N 498.557 3.253 0 40 JGAB CCOc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1 408611204 SKDKXPPVNPMVQR-UHFFFAOYSA-N 483.521 3.405 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2)cc1 408621845 PJGSBOOFECHJNZ-UHFFFAOYSA-N 464.547 3.019 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@H]21 408641722 MHRYBPXHYZLMJH-YQOCOVSOSA-N 458.514 3.342 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1 408661349 MLIYXCMZJZIEAM-LPTQZCDUSA-N 450.491 3.416 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2cc(Br)c(Br)o2)C1=O)Nc1ccccc1 408951233 IJUNTPVGIZCZGX-GHXNOFRVSA-N 469.089 3.336 0 40 JGAB CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n21 409014644 NNWUPIJUXFORNA-CAZPATRMSA-N 492.597 3.214 0 40 JGAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 409026870 BWKXMRKRRXTSPD-UHFFFAOYSA-N 454.504 3.300 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 409060763 VUMKEPXWDIPELM-DLPRSZHDSA-O 458.538 3.418 0 40 JGAB COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(OC(C)=O)cc3)cc2C1=O 409183821 SYPXDPUMWAXNRS-UHFFFAOYSA-N 473.437 3.461 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 409206674 VNVUXTYDEAWQML-IBGZPJMESA-N 498.601 3.481 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1C 409337381 UJLAIJIKSDQVDS-UHFFFAOYSA-N 477.392 3.123 0 40 JGAB O=C(c1cccc(Cl)n1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556756 ZYBUSQHPHCPPLE-NLFFAJNJSA-N 462.937 3.167 0 40 JGAB CCc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)cn1 2055793385 VWUXONBSERZAJX-SQHAQQRYSA-N 456.546 3.076 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NCc3ccccc3)s2)cc1 2618901 MZTKZVGZRFOUJB-UHFFFAOYSA-N 463.610 3.131 0 40 JGAB COC(=O)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1-c1cc(C)ccc1C 2724000 IIUOQEXNOUAAMG-UHFFFAOYSA-N 470.551 3.096 0 40 JGAB CN(CC(=O)OCC(=O)c1ccc(Br)s1)S(=O)(=O)c1ccc(Cl)cc1 3341466 FBEWRXCVEJPHRI-UHFFFAOYSA-N 466.762 3.211 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@@](=O)C3)cc1 6184124 XCRSCGHTVGQDFS-JGCGQSQUSA-N 490.582 3.057 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 6488554 HCACSQUFOFMYAR-PZDOZLBDSA-N 498.988 3.469 0 40 JGAB Cc1nc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8862225 QLZGNWKUBZJNGB-UHFFFAOYSA-N 478.530 3.304 0 40 JGAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9125405 DYLHMWGPAFCTPX-HSZRJFAPSA-N 469.607 3.115 0 40 JGAB CCc1cccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCOCC2)c1 9155561 FARRJTFHYPTBRP-UHFFFAOYSA-N 494.621 3.205 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc(I)o2)C1=O)Nc1ccc2c(c1)OCO2 9233694 RRVCPRSDQQGAKC-AWNIVKPZSA-N 498.254 3.288 0 40 JGAB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)c(C)c1 9245632 XUZMHGNVWYLTAF-UHFFFAOYSA-N 466.559 3.237 0 40 JGAB COc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OC 9260585 AAWQLOAARPNRDN-CXUHLZMHSA-N 474.311 3.306 0 40 JGAB Cc1nn(CC(=O)N2c3ccccc3C[C@H]2C)c(C)c1S(=O)(=O)N1CCc2ccccc21 9453825 MPRVUJIMBVKVNC-MRXNPFEDSA-N 450.564 3.229 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccccc3Cl)o2)cc1 9518689 ROSBJTPMZYKAAF-UHFFFAOYSA-N 466.972 3.196 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccc(F)cc2)cc1OC 9573999 NQNJVKDCSDDWMN-UHFFFAOYSA-N 457.531 3.037 0 40 JGAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9579668 CDCNGYLLSKNWAS-UHFFFAOYSA-N 468.531 3.428 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC(C)(C)NC2(C)C 9639852 DOPHZGLXKAIKJT-UHFFFAOYSA-N 469.563 3.319 0 40 JGAB O=C(CSc1nnc2n1CCCCC2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9672068 PGRBBVSEYMJSME-UHFFFAOYSA-N 470.020 3.173 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)ccc21 9713705 PZUQKNRHCSUYAO-UHFFFAOYSA-N 469.592 3.362 0 40 JGAB CN(Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9733496 UQVODFRPRWGNLI-UHFFFAOYSA-N 478.423 3.417 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)c1 9850934 CLUSLPVDDRDQSL-UHFFFAOYSA-N 483.454 3.200 0 40 JGAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 9874837 ICFHFGLXNRXVID-NRFANRHFSA-N 475.295 3.002 0 40 JGAB COc1ccc(-c2noc(CCC(=O)N3CCC(NC(=O)c4ccccc4)CC3)n2)cc1OC 10782775 DCYIKDRENMANQB-UHFFFAOYSA-N 464.522 3.107 0 40 JGAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 11405971 RQADHNJPQTXXHA-UHFFFAOYSA-N 498.587 3.017 0 40 JGAB C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)N[C@@]3(CCCc4cc(OC)ccc43)C2=O)c(OC)c1 12805787 JWLINDLDNVEGPQ-ZQCVDQNESA-N 466.534 3.260 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc(Br)cc2)CC1 12816566 AUWCRBOBEDXGMW-UHFFFAOYSA-N 461.312 3.434 0 40 JGAB COc1ccc([C@@H]2N(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 12867456 UZZCNMKDEIOIIK-HSZRJFAPSA-N 472.588 3.398 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12944894 JRMMLEKLQJCUCK-UHFFFAOYSA-N 464.610 3.195 0 40 JGAB COc1ccccc1N1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2C(C)(C)C)CC1 13504077 VBHIJZMLMROMOF-JOCHJYFZSA-N 466.586 3.366 0 40 JGAB COCCNC(=O)[C@@H](c1cccs1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508638 KYOYJTYISPMSKI-HSZRJFAPSA-N 481.553 3.165 0 40 JGAB COc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1OC 14113358 PYUXEOXGOLCTSG-QHCPKHFHSA-N 456.564 3.476 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 15520184 KJTJXLMPFLWFOT-INIZCTEOSA-N 490.434 3.439 0 40 JGAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)c3ccco3)nc1[C@H]2CC(=O)NC1CC1 15709407 PXVYCZXESILHQK-GBMMWRDOSA-N 473.595 3.073 0 40 JGAB biogenic,in-vitro CC[C@@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 15956259 SNZQFYCYSSWEAT-JCQPUDPBSA-N 484.549 3.419 0 40 JGAB biogenic CSCC[C@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15967875 NTSBYAHMGYMEAV-XCBFCAQUSA-N 463.603 3.020 0 40 JGAB biogenic CCN1CCN(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2C)CC1 16300209 UJHBKOQUDADJTN-HXUWFJFHSA-N 488.629 3.315 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1OCC 17319675 HEYXDFFXPNQOLC-UHFFFAOYSA-N 456.586 3.315 0 40 JGAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18182197 RMGGVRKIYNZARK-FSSWDIPSSA-N 460.442 3.150 0 40 JGAB CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(C4CCCCC4)CC3)nnc12 20378328 ZLVXBCJPQQKMJE-UHFFFAOYSA-N 478.641 3.500 0 40 JGAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20713891 YLOCXUJURLVNDF-UHFFFAOYSA-N 464.518 3.116 0 40 JGAB biogenic CN(C)[C@@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1cccs1 21763034 LGXIDLXCRNZIMI-IBGZPJMESA-N 487.603 3.353 0 40 JGAB COc1ccccc1CNC(=O)[C@H](C)N1CCN(Cc2ccc(Br)s2)CC1 22934715 HYTDHYMDYPIXRL-HNNXBMFYSA-N 452.418 3.342 0 40 JGAB COc1ccc(C)cc1CN1CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1 24082740 CRTGOSWCEAXNCQ-UHFFFAOYSA-N 453.627 3.371 0 40 JGAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32727431 DPXFULZSZAGPOC-KDYSTLNUSA-N 493.560 3.377 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(c2ccc(Cl)nn2)CC1 32765278 QVBCELXMJFBMMB-UHFFFAOYSA-N 463.991 3.160 0 40 JGAB Cc1cc(C)c2c(O)nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)nc2n1 32957961 GXQAHITZDQEDMZ-UHFFFAOYSA-N 487.607 3.253 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)C[C@H]1CCCO1 33047836 FXWOEBWJODPTME-HXUWFJFHSA-N 489.594 3.079 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)NC[C@@H](c3ccccc3)S(=O)(=O)c3cccs3)ccc21 33326499 XWCZJBRJCOXEEW-NRFANRHFSA-N 490.628 3.151 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(=O)/c(=C/c2ccsc2)s/c1=C\C(=O)C(C)(C)C 33556750 QDAOGHHBYJYFIQ-AEWYQANYSA-N 466.628 3.174 0 40 JGAB Cc1ccc2[nH]c(-c3cccs3)c(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 35310586 WJVGMGWPWNEMQN-UHFFFAOYSA-N 480.634 3.140 0 40 JGAB O=C1CSc2sc3c(=O)n(C[C@H](c4ccc(Cl)cc4)N4CCOCC4)cnc3c2N1 35671669 ZYNDAPVATKOZNU-CQSZACIVSA-N 462.984 3.229 0 40 JGAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](C)C(=O)N(C)Cc3ccccc3)CC2)cc1 36569359 MIUOSYWHBWQVSL-ZJOBEGKPSA-N 485.650 3.243 0 40 JGAB COc1ccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2OC)cc1 41089529 HOFDVXMIIORJFN-UHFFFAOYSA-N 463.446 3.222 0 40 JGAB Cc1ccc(C)c(Cn2c(N3CCN(Cc4ccccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952687 RGQTZGHSDSHBCR-UHFFFAOYSA-N 493.011 3.064 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415141 BNUNJMKYPSGIDD-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C[C@H]3CCCO3)cc12 57607579 ZIRSUGNNHRBDOP-JOCHJYFZSA-N 458.566 3.361 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 67694840 UOSUQQNSORDKLW-UHFFFAOYSA-N 481.505 3.228 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[C@@H](N3CCCC3)C2)c1 70012421 SRFSRWSFCQTTQY-LJQANCHMSA-N 457.596 3.139 0 40 JGAB O=C(CCNC(=O)c1ccc2ccccc2c1)Nc1ccc(F)c(NC(=O)CCN2CCOCC2)c1 71800134 JXRJNBWIHDYJJJ-UHFFFAOYSA-N 492.551 3.398 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(Br)c4)no3)C2=O)cc1F 101109378 FEDABNVMZWDCIY-SJORKVTESA-N 485.273 3.440 0 40 JGAB COc1cccc(-c2nc(COC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cs2)c1OC 102130009 GBAPLZADJZAELO-IYBDPMFKSA-N 456.520 3.212 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1 223090397 GTQMRJMISXMVLR-UHFFFAOYSA-N 476.361 3.272 0 40 JGAB CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(I)c2)s1 223727310 GXWOGFZETDLJHR-UHFFFAOYSA-N 457.340 3.064 0 40 JGAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 223995072 GLQXFSGEKGORQS-HSZRJFAPSA-N 452.532 3.147 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)cc1Cl 224048121 MVCOQJNRIMDVPX-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224199563 ZKFGOUDSLMUYMM-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc(Br)c1 225118902 ZWVSAYWJYZLOCC-UHFFFAOYSA-N 481.412 3.080 0 40 JGAB CC(C)CSc1nnc(NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)s1 225545157 WTWWWWXLJSGELR-UHFFFAOYSA-N 458.631 3.478 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225581182 NOXXQKVAGXRYGF-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)COc3ccc(C)c(C)c3)s2)c1 225874485 YEIBCRFQNNLHGM-INIZCTEOSA-N 460.581 3.461 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@@]1(C)O3 245229979 JGNIQYOIBQIGCW-OLOWEWEUSA-N 479.621 3.341 0 40 JGAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1ccc(Cl)c(N2CCOCC2)c1 257261969 LJMNOEJXOFAQPW-QFIPXVFZSA-N 457.958 3.231 0 40 JGAB CC(C)N1CCCC[C@@](C)(C2CCN(CC(=O)NCCc3nc4ccccc4[nH]3)CC2)C1=O 257295791 QZWKNGJQDPFXNE-SANMLTNESA-N 453.631 3.361 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 260864238 AASAIBSTQWRNJY-OFNKIYASSA-N 473.639 3.483 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccc(C)cc32)cc1 260888532 BEAZZYSCSBKYRW-DFBJGRDBSA-N 494.569 3.216 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O 408651318 CECNRCKNGPUHDV-HCBCDVMESA-N 498.535 3.211 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 409218959 LWVFITQKWOGXMT-UHFFFAOYSA-N 453.568 3.229 0 40 JGAB CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 409269537 KBWWQQLOGGSWGZ-UHFFFAOYSA-N 450.004 3.310 0 40 JGAB O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCc2ccc(C(F)(F)F)cc2)C1 585286448 ZWCYIINDWJABCQ-PZJWPPBQSA-N 456.892 3.015 0 40 JGAB CN1CCN(Cc2cnc(N3CCOCC3)s2)CCOc2ccccc2Oc2ncccc2C1=O 643570045 ZUNMCKPTBFTWEH-UHFFFAOYSA-N 495.605 3.134 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCC[C@@H](O)C3)ccc2OCCCCCN1 643575307 HNLDTLLBGJNGRT-AREMUKBSSA-N 493.648 3.284 0 40 JGAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 903703 NJIUVSMDTAHAIF-UHFFFAOYSA-N 450.518 3.270 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCO2 2690370 ANVJNVDPQGEJFF-UHFFFAOYSA-N 462.483 3.202 0 40 JGAB Cn1ncc(I)c1C(=O)Nc1ccc(Nc2ccc(Cl)nn2)cc1 2767837 QKMOEUCYYRFWNK-UHFFFAOYSA-N 454.659 3.464 0 40 JGAB CSCC[C@H](C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 3260928 RKZZHXRALSRXHP-OAHLLOKOSA-N 482.345 3.288 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1Cl 3343272 LKLDFNUQAAQAAZ-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB CCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 8596826 LRKAHWOLOLHPKP-UHFFFAOYSA-N 450.919 3.483 0 40 JGAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 8692639 IWMHICZLLRUXFR-MDWZMJQESA-N 488.562 3.074 0 40 JGAB Cn1cc(Br)c(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)c2ccc(Cl)cc2)n1 8782446 RNIKNBYHAHENGB-AWEZNQCLSA-N 451.630 3.446 0 40 JGAB COc1cc(C)c(COC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1OC 8882774 FOUPKMOSDONQKX-UHFFFAOYSA-N 475.563 3.359 0 40 JGAB CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1 8916818 RTGUMSVPNPAQGK-UHFFFAOYSA-N 455.924 3.470 0 40 JGAB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc1 9158333 FQFDMMHWMRIYHB-QFIPXVFZSA-N 463.456 3.392 0 40 JGAB Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1 9206962 JZHXEYMZXNMFKQ-UHFFFAOYSA-N 459.911 3.071 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1 9383963 ZCCAPIFHKJKZDW-UHFFFAOYSA-N 474.539 3.427 0 40 JGAB CCn1c(CSc2nnc(-c3ccco3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9546839 HGLDQPQEELSYSG-UHFFFAOYSA-N 475.552 3.012 0 40 JGAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9578335 BNJVHILDJIAXAV-UHFFFAOYSA-N 491.548 3.220 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 9594092 RQBAWIMHZXBUCS-SDNWHVSQSA-N 494.617 3.182 0 40 JGAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H]3COc4ccccc4O3)c2)cc1 9633244 WJIUTANDLRYOFJ-FQEVSTJZSA-N 452.532 3.390 0 40 JGAB CCN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662088 BNGRMUZWXAVICN-QGZVFWFLSA-N 476.649 3.183 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC[C@@H](c2cccs2)N2CCCC2)c1 9672097 IOYZEWFSXVTUJK-NRFANRHFSA-N 476.668 3.166 0 40 JGAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2cccc(Br)c2)n2nnnc2N3)cc1 10295685 MMAZDVCWXZUDOM-QGZVFWFLSA-N 452.272 3.302 0 40 JGAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCc2ccccc21 10449345 FFGQOIMKZTXFJQ-UHFFFAOYSA-N 450.516 3.242 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3nc(C)cs3)cc2)c1 10787873 CJIZLEVCEKNYHD-UHFFFAOYSA-N 455.492 3.273 0 40 JGAB O=C(OCc1cc(=O)n2ccccc2n1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 12336165 CUVSMXNBVFEQML-UHFFFAOYSA-N 459.424 3.309 0 40 JGAB Cc1ccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)c1 12552161 HQJACANMLOAISV-UHFFFAOYSA-N 488.610 3.253 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cc1 12569390 ASGMOVKEXOFIHQ-UHFFFAOYSA-N 456.564 3.375 0 40 JGAB CC(C)CCn1c(CN(C)CCOc2ccccc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12602388 HBIIZSJQUWZDSO-UHFFFAOYSA-N 475.593 3.492 0 40 JGAB O=C(c1cc(Br)ccc1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617507 QFRHXWSKBKORSO-UHFFFAOYSA-N 467.776 3.130 0 40 JGAB Cc1cc(C)c(-c2cc(NC(=O)CN3CCCN(S(C)(=O)=O)CC3)n(-c3ccccc3)n2)cc1C 12777408 PUCGRFSNEXHVDH-UHFFFAOYSA-N 495.649 3.370 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1ccccc1SCc1cscn1)[C@@H]1CCS(=O)(=O)C1 12888960 IPYJCOVRICCJGS-GOEBONIOSA-N 468.622 3.016 0 40 JGAB Cc1nc(COc2ccc(C(=O)N(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)cc2)cs1 13164006 KVLGCCNQXXJIAA-HXUWFJFHSA-N 488.635 3.476 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 13584779 IOJLFSWESPSFSP-UHFFFAOYSA-N 453.520 3.488 0 40 JGAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 14013908 DMSOOSRWBCVQCQ-UHFFFAOYSA-N 469.497 3.415 0 40 JGAB CCCCN(C(=O)[C@@H](C)Oc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720169 OMMPBBNOTSMLEW-CQSZACIVSA-N 481.391 3.138 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1 15303564 IQHSMWFULVSKCF-NLJXWPIHSA-N 462.509 3.336 0 40 JGAB biogenic COCCn1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1 19594029 PXUZTFGQBSNFEM-OAQYLSRUSA-N 460.504 3.246 0 40 JGAB CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1OC 19603589 JJRGANYREWTSAR-UHFFFAOYSA-N 481.471 3.389 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1C 20009115 ADWFFBWEBJRLCJ-QHCPKHFHSA-N 481.574 3.490 0 40 JGAB COc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)cc1 20356842 RSPMNZYMEYADNY-UHFFFAOYSA-N 484.434 3.273 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)CCOc3ccccc32)c1 21194867 OHGKVJMRIHVSIP-UHFFFAOYSA-N 465.531 3.266 0 40 JGAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22798877 RZQUXZSFCGKUGA-GDLZYMKVSA-N 498.583 3.180 0 40 JGAB O=C(CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)NC1CCCCC1 22843946 TUWQELZDSBABJV-UHFFFAOYSA-N 451.493 3.322 0 40 JGAB CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC(F)(F)F)cc3)no1)C(=O)CO2 23126992 YWFONSOXGKYNFV-UHFFFAOYSA-N 483.424 3.354 0 40 JGAB c1ccc(CN2CCN(CCNc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)cc1 23257754 LSCPOLVZDYHQMC-UHFFFAOYSA-N 492.693 3.242 0 40 JGAB COc1cccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cs2)c1OC 23630684 DGHKPLREMQBKTE-UHFFFAOYSA-N 462.549 3.435 0 40 JGAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23956064 FDYRJJJJZVPENR-HXUWFJFHSA-N 487.572 3.377 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 30776669 AAWWKXOQPSAHIV-UHFFFAOYSA-N 485.650 3.452 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCN3CCOCC3)nn1-c1ccc(F)cc1)C2 31807546 DJTPTCVSBYXCGY-UHFFFAOYSA-N 480.540 3.052 0 40 JGAB CC(C)[C@H](C(=O)OCc1nc(COc2ccc(F)cc2)no1)N1C(=O)c2ccccc2C1=O 32895096 YNZFZHFGKGLBAA-HXUWFJFHSA-N 453.426 3.152 0 40 JGAB CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3cccnc3)=NN12 51329972 RTZMJPHDCMELFN-GOSISDBHSA-N 477.384 3.139 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1C 56896441 IRMSCTGMMJQDCO-DEOSSOPVSA-N 484.597 3.380 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2Cc1cccc2ccccc12 56952871 OXEDVVONPTYCRM-UHFFFAOYSA-N 498.562 3.086 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)c(F)c1 58176676 PUOURZFSGANTES-UHFFFAOYSA-N 456.909 3.023 0 40 JGAB COc1cc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc(OC)c1 67219266 FJGZMWCDZXOLAQ-UHFFFAOYSA-N 490.451 3.008 0 40 JGAB COc1ccc(CCNC(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)cc1OC 67261133 SJMRYEYZQBOKOR-UHFFFAOYSA-N 464.497 3.068 0 40 JGAB O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1)N1CCCC1 95956275 KXPQSHHMMJFFMA-QHCPKHFHSA-N 464.635 3.107 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 96371246 GYLFSCDNBMWCSA-MRXNPFEDSA-N 469.890 3.476 0 40 JGAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1Cl 101083689 TUJLLDRGCFLDSP-SJORKVTESA-N 450.257 3.373 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)c1 107540555 KGSOPBLXCGMGKP-HNNXBMFYSA-N 467.551 3.132 0 40 JGAB CC(C)c1nc([C@H](C)CO)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@H](O)CC(=O)O 222128580 CVSJELVTQWZNFH-SNWZSNLNSA-N 461.530 3.199 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222980442 SBPYRTNFCZOAOZ-MRXNPFEDSA-N 499.555 3.204 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223235773 BGFDGHBHQSBMMT-NRFANRHFSA-N 499.555 3.204 0 40 JGAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223685037 HJOLFOOSIBDFEZ-KRWDZBQOSA-N 451.618 3.032 0 40 JGAB C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1)c1ccc(S(C)(=O)=O)cc1 223886477 RZVSZZQTMIRMOC-KRWDZBQOSA-N 472.588 3.406 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225583545 QRUUJELAKDIUDJ-SFHVURJKSA-N 477.602 3.096 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225660410 BDPXKQAOUYUHKU-MVWVFHAYSA-N 471.573 3.189 0 40 JGAB Cc1ccc(CN(CC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)cc1 225671734 NHRJJKZFZCDXFU-UHFFFAOYSA-N 462.959 3.119 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225682010 HAOBKIKAROSVGQ-QGZVFWFLSA-N 498.020 3.435 0 40 JGAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1ccccc1OCc1nonc1C 257263467 LQAWHOFKZFBMES-OAQYLSRUSA-N 450.495 3.011 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCN2c3ccccc3C[C@H]2C)s1 260764113 JSVCFOULILRZDZ-MRXNPFEDSA-N 471.608 3.218 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)cc1 408659849 KBVBFKFNUPPGCR-IZSMGAQTSA-N 472.497 3.386 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c(OC)c1 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468.439 3.000 0 40 JGAB O=C(Cc1ccccc1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334711 UUFFAIAROXQIKH-GOSISDBHSA-N 462.941 3.165 0 40 JGAB CCN(CCCNC(=O)CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)c1ccccc1 4766531 AKIMKXRTWPVJSE-UHFFFAOYSA-N 487.398 3.265 0 40 JGAB Cn1c(CCC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6147621 IQXITUUOPXZRPR-UHFFFAOYSA-N 458.559 3.136 0 40 JGAB C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cc(Cl)ccc4OC)cc3C(=O)N2C1 8296959 HXXMPUZCTJPCFZ-KXBFYZLASA-N 454.914 3.036 0 40 JGAB biogenic,in-vitro C[C@@H]1CN(C(=O)/C=C/C(=O)OC2CCCCC2)[C@H](C)CN1C(=O)/C=C\C(=O)OC1CCCCC1 8659439 NOUUNZHRQHXOTQ-RSPUUZDCSA-N 474.598 3.298 0 40 JGAB COc1cc(-c2nnc(COC(=O)c3nn(CC(C)C)c(=O)c4ccccc34)o2)cc(OC)c1OC 8861614 TYGCZZZUTPLORM-UHFFFAOYSA-N 494.504 3.485 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 8880306 UZIDWMOJWCRGEK-QHCPKHFHSA-N 474.517 3.292 0 40 JGAB COc1cccc(Cn2c(Oc3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 8934449 ZFWNGNMFOPMKAN-UHFFFAOYSA-N 471.311 3.045 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 9234098 LQCJAVIALHPXGS-FXAWDEMLSA-N 485.968 3.314 0 40 JGAB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302548 DEDRCOGLLDNYJX-UHFFFAOYSA-N 497.528 3.475 0 40 JGAB C[C@@H](c1nnc(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)N(C)C 9368570 WHRLLZDLAUUTEE-LPHOPBHVSA-N 485.585 3.420 0 40 JGAB Cc1ccc(C)n1-c1nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2s1 9531236 NFHDECVJBIAMHP-UHFFFAOYSA-N 454.577 3.324 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)sc2c1CC[C@@H](C)C2 9633482 MFMRNHZCFQFBEA-OAHLLOKOSA-N 497.573 3.330 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccc(N2CCCC2=O)c1 9683108 RWXNIAFFYZNEAD-UHFFFAOYSA-N 453.498 3.492 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 9684260 NTMQOEYEUYHTHS-SDNWHVSQSA-N 483.011 3.395 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1 9797173 OYBDBEBGGAFUHO-UHFFFAOYSA-N 468.531 3.208 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 9863379 KKNITMQXLNDWPA-FNZWTVRRSA-N 463.534 3.369 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccc(F)cc2)cc1 9972029 MDGGVFHMBYRSMY-UHFFFAOYSA-N 470.522 3.370 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1C 10329652 ZMVHCKWAPVQOMJ-CYBMUJFWSA-N 454.932 3.237 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Br)sc(C(=O)NC)c1C 11026408 IRQABBOZDMCQAO-UHFFFAOYSA-N 483.340 3.151 0 40 JGAB O=C(NCCc1nnc2ccccn12)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 11915297 FGTAKFQJGVTFNT-UHFFFAOYSA-N 473.917 3.295 0 40 JGAB CCC[C@@H](C)NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 12529225 CZKPPOPHCSBUJK-CQSZACIVSA-N 459.524 3.003 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OCC 12569381 XHXSPBKBFJOZGU-UHFFFAOYSA-N 480.608 3.020 0 40 JGAB O=C(C1=Cc2cc(Cl)ccc2OC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12733395 FPYDSXREBFLAHY-UHFFFAOYSA-N 453.347 3.302 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1Cl 12926903 TYBJLMVOVSSLHJ-KRWDZBQOSA-N 450.944 3.339 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N1CCCCC1)c1ccccc1 12934586 CBWRRWIYIMGEIA-FGZHOGPDSA-N 458.580 3.287 0 40 JGAB CCNS(=O)(=O)c1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1 13002996 HIBWHJIQDQXRHF-UHFFFAOYSA-N 456.564 3.224 0 40 JGAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1 13100637 XTKWJQVAZOUZRR-ZHACJKMWSA-N 470.519 3.382 0 40 JGAB CNC(=O)c1ccc(CN(C)C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1 13117319 WJEXGBAJARCEAL-UHFFFAOYSA-N 452.561 3.205 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13128093 BTGPHSHKPAEIGT-UHFFFAOYSA-N 487.343 3.273 0 40 JGAB COc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13151153 FZHGPRNJZOFKQQ-UHFFFAOYSA-N 452.536 3.220 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508816 UOZLFIQRHCMVMP-AREMUKBSSA-N 471.561 3.007 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508907 VAXABTGJPRIDJW-HHHXNRCGSA-N 485.588 3.315 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C 13554451 WADJLKARZFTMFN-FQEVSTJZSA-N 453.539 3.420 0 40 JGAB COc1ccc(N(CCCC(=O)NCCCN2CCCCCC2)S(C)(=O)=O)cc1Cl 13675352 YEZAFTUHIVKYSY-UHFFFAOYSA-N 460.040 3.277 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 13941635 BGGDZPUFOUWOEX-DCFWFYTKSA-O 479.354 3.474 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3OC)c(=O)n2[C@@H]1c1cccs1 15229541 PMTYRGNOLWMKHE-KYPVFJABSA-N 496.610 3.160 0 40 JGAB COc1ccc(Cc2nn3c(SCC(=O)Nc4c(C)cc(C)cc4C)nnc3nc2O)cc1 15882088 JHUVEPQKRSSOSE-UHFFFAOYSA-N 464.551 3.480 0 40 JGAB COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 15894207 OGQCTAMMMCLXTA-AKGVESSVSA-N 471.557 3.378 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 16038677 FJMWXYDYEBSDBJ-JBXUNAHCSA-N 481.508 3.465 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1 16157409 SKCKCAGTTOBMDE-KEBMYNNESA-N 482.945 3.180 0 40 JGAB NC(=O)c1c(NC(=S)NC(=O)c2ccccc2I)sc2c1CCC2 16449266 BURVVDLJCQXJQA-UHFFFAOYSA-N 471.345 3.067 0 40 JGAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19940972 VSZQUDALHDCWOJ-ATIYNZHBSA-N 499.619 3.222 0 40 JGAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308841 BBCHPYUBMHZECL-OAQYLSRUSA-N 482.920 3.110 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OC 20456909 NJEPVCFYMRVHII-SFHVURJKSA-N 460.596 3.431 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(F)cc1 20674794 IGGMULSIWPFUMH-VQTJNVASSA-N 492.473 3.373 0 40 JGAB O=C(CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)Nc1ccc(CN2CCOCC2)cc1 20736413 MOKYVIKRNPPVLI-UHFFFAOYSA-N 481.984 3.360 0 40 JGAB CC(C)CNC(=O)CN1CCN(Cn2nc(Nc3ccccc3Cl)sc2=S)CC1 22933491 CDLZCERLNFBGSI-UHFFFAOYSA-N 455.053 3.418 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 23864905 YIVJJOZATORVJW-NRFANRHFSA-N 496.308 3.476 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)nn1-c1ccccc1C(F)(F)F 23873278 OMBSZZWSSFNOEX-UHFFFAOYSA-N 498.505 3.453 0 40 JGAB Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)N4CC(=O)Nc5ccccc54)CC3)c2c1C 27070926 LCWDZHYMTOBKRX-HNNXBMFYSA-N 493.589 3.442 0 40 JGAB O=C1Nc2ccccc2C[C@H]1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 27295446 JPTXFHQFVVNUIO-RTBURBONSA-N 460.534 3.022 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCCO4)CC2)c1 30107487 UUCKBKHOLZNEFR-ZZXKWVIFSA-N 458.942 3.486 0 40 JGAB C[C@H]1CN([C@H](C)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C[C@@H](C)O1 32828517 SLQQKIIYWAWCAY-QSNWEANLSA-N 468.623 3.184 0 40 JGAB Cc1cc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)n([C@H]2CCS(=O)(=O)C2)n1 32857577 PAHRPYBVQABZBN-IBGZPJMESA-N 463.563 3.130 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CSCc2c(C)noc2C)c1 32960689 SNCOJCLLYUFFKY-UHFFFAOYSA-N 496.655 3.030 0 40 JGAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 35526358 OVKDKMNPHJRCQF-HGHGUNKESA-N 467.584 3.338 0 40 JGAB CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)CC2)c(F)c1 36391554 SVYXVMJPAPYONG-UHFFFAOYSA-N 453.495 3.258 0 40 JGAB O=S(=O)(NCCSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1 40152421 LWERGTLXHGKDOV-HNNXBMFYSA-N 450.611 3.256 0 40 JGAB CCN(CC)Cc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44838994 SCQJGFDHPWXHNP-FQEVSTJZSA-N 451.976 3.348 0 40 JGAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)c2N)c(OC)c1 49004420 GIFLXGVMMVXMKE-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57608566 KUSFGJVCNVLKRQ-XUZZJYLKSA-N 492.580 3.141 0 40 JGAB COc1ccc([C@H](O)CN2CC=C(c3nc4c(c(N5CCOCC5)n3)CCCC4)CC2)cc1 57742108 URBHMOVUSFUZNU-XMMPIXPASA-N 450.583 3.023 0 40 JGAB Cc1ccccc1CC(=O)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 68824579 CSHYSDWTHHCYRV-UHFFFAOYSA-N 491.901 3.499 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1)c1ccco1 71839222 UKNJPSQTECOKSY-UNMCSNQZSA-N 451.567 3.308 0 40 JGAB COC(=O)c1nc(NC(=O)CN2C=Cc3cc(OC)c(OC)cc3CC2=O)sc1C(C)C 95480877 AJADQOSQTVAGNG-UHFFFAOYSA-N 459.524 3.064 0 40 JGAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)S1 96117444 YSJBRVPFIZGJLO-MDZRGWNJSA-N 493.655 3.366 0 40 JGAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 100788203 KEJXYMQLJYZAFQ-YIPGRGJBSA-N 480.568 3.333 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223741854 VPHYKMUBODUZMF-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224086139 MTGGTDSCLZOAPY-NRFANRHFSA-N 473.639 3.137 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)cc1 224742274 ZAOVCQMATRBLTF-UHFFFAOYSA-N 480.030 3.035 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCCO4)[C@H](OCc4ccccc4)C3)ccc21 257222911 DVDBLVVQZJTSLV-BVAGGSTKSA-N 465.550 3.393 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](Cc3ccc4nccn4n3)C2)c1 257299036 ROKMZCSLVGUYCA-LJQANCHMSA-N 461.522 3.244 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 408601647 BBHZFGINMGTKKP-UHFFFAOYSA-N 464.547 3.263 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC(=O)OC(C)C 408602922 PAGHHSXRJAABGD-UNOMPAQXSA-N 476.551 3.074 0 40 JGAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)O)n[nH]2)c1 408631378 DPCRLONIMXXPDK-ATVHPVEESA-N 458.496 3.136 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 408657151 GISIFECJZSDVME-YHURMRGJSA-N 478.932 3.240 0 40 JGAB COCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408728846 VJNLMMNQXVIDFJ-UHFFFAOYSA-N 454.548 3.467 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccccc2)c1 408978087 YAUHRWAKZFXBRG-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)O)C2=O)cc1 409175646 UDZTYFYDXRJMLE-WOJGMQOQSA-N 486.502 3.232 0 40 JGAB COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2 409345731 JHJJFGPVJACUAV-UHFFFAOYSA-N 499.010 3.340 0 40 JGAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 409352268 XLLCONCXSOHRPQ-CQSZACIVSA-N 453.524 3.044 0 40 JGAB Cc1cc(C)cc(C(=O)N2CCc3nc4n(c(=O)c3C2)[C@H](CNC(=O)CC(C)C)CCC4)c1 585110158 QVQNOBADIOLCAF-FQEVSTJZSA-N 450.583 3.098 0 40 JGAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCN3CCOCC3)ccc21 643579428 YENUUFRXPJDXGG-UHFFFAOYSA-N 458.647 3.276 0 40 JGAB CC(=O)N1CC(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)C1 643589637 WCEHQLRRHMEPLY-RRPNLBNLSA-N 488.632 3.283 0 40 JGAB CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)[C@H](c3cccc(OC)c3)N12 2181280 FLVWHWWEPGOWLS-FQEVSTJZSA-N 466.469 3.391 0 40 JGAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c1 2723529 ZLUOLEHVFVECNZ-UHFFFAOYSA-N 472.523 3.181 0 40 JGAB CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 3841323 WUKWDJSRRDLGRY-RBUKOAKNSA-N 457.596 3.172 0 40 JGAB biogenic,in-vitro Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2cccnc2)no1 6547959 XOSJSICJQPNIPW-BWKNWUBXSA-N 491.548 3.166 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)C1=O 8861998 USUPADPKJYOEOZ-AREMUKBSSA-N 469.501 3.415 0 40 JGAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nccs2)c(=O)c2cc3c(cc21)OCO3 9134780 NMPIQHDVUKGBDE-SFHVURJKSA-N 490.541 3.186 0 40 JGAB CC(C)(C)NC(=O)NC(=O)COC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 9196509 JCBQENVPUJSIPP-SFHVURJKSA-N 459.930 3.369 0 40 JGAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCCc2ccccc21 9328710 IIJOSWXJRKBBFK-UHFFFAOYSA-N 455.971 3.470 0 40 JGAB Cc1sc2nc([C@H](C)OC(=O)Cn3cnc4c(oc5ccccc54)c3=O)[nH]c(=O)c2c1C 9417389 KCAUEBDUZZPZJG-NSHDSACASA-N 450.476 3.362 0 40 JGAB CC[C@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3)C(=O)NCCC(=O)O 9476611 RNASMXCXPMFLQV-FQEVSTJZSA-N 498.576 3.158 0 40 JGAB Cc1cc(C)n(CCCNC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)n1 9591957 ACTSOTIULPUSJG-LJQANCHMSA-N 452.580 3.460 0 40 JGAB CCn1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1 9603265 HWECJZUVRQKZPC-HNNXBMFYSA-N 458.569 3.242 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCSc2ccccc2)sc(C(=O)NC)c1C 9662475 CRWXBSKQXIIJGP-UHFFFAOYSA-N 464.565 3.257 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1C 9671026 JPPHCAQDVUQLQV-HSZRJFAPSA-N 495.601 3.168 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9864611 WVURZCGBBZYZFN-QFIPXVFZSA-N 453.564 3.325 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCSc3ccccc32)CC1 9956463 GUNHVHPBQYJEBC-IBGZPJMESA-N 474.604 3.227 0 40 JGAB COc1ccc(CCNC(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)cc1OC 10220802 OSWFUAFENRUHMJ-UHFFFAOYSA-N 472.339 3.049 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10367293 JBPOKOHYULDETJ-UHFFFAOYSA-N 467.547 3.424 0 40 JGAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10430693 NPOUIPMTSZZFFU-UHFFFAOYSA-N 495.889 3.304 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1C 11476706 VVJAHYTWUYRLSN-UEXGIBASSA-N 450.601 3.410 0 40 JGAB O=C(NCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(-n3cccc3)sc2c1 12324866 GKURRSMWBMJFCB-UHFFFAOYSA-N 463.538 3.305 0 40 JGAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1C 12462224 FTRHWGTXHFVYHS-AREMUKBSSA-N 479.602 3.379 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)c1 12633194 PBPFFARGVOXPKJ-UHFFFAOYSA-N 493.998 3.224 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(OCC(F)(F)F)nc3)CC2)c1C 12733390 QYIHWRGEEBCUOL-UHFFFAOYSA-N 450.461 3.036 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CC1 12886822 UQKXOZMHNISVTL-AFTOMVDISA-N 470.573 3.447 0 40 JGAB biogenic CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 12897847 XSYMSUIVFRGCKQ-UHFFFAOYSA-N 458.580 3.216 0 40 JGAB CNS(=O)(=O)c1cc(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)ccc1C 13002279 HGFUGPIUNRNILZ-UHFFFAOYSA-N 496.412 3.182 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12 13149990 SIDJNDGPOMZYLG-UHFFFAOYSA-N 484.578 3.413 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C3CCCC3)cc2)C1 13163818 PAPDBYKAQSERNH-HZPDHXFCSA-N 478.644 3.186 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)c1 14228758 LUDYZJKJMGBAGE-LSDHHAIUSA-N 456.520 3.103 0 40 JGAB O=C(C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F)NCC(=O)Nc1ccc(F)c(F)c1 14246104 DNGHTNNTAGPYKZ-GOSISDBHSA-N 459.396 3.469 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1 15882398 CVOXLXNWKIJWQW-UHFFFAOYSA-N 474.583 3.182 0 40 JGAB O=C1CC2(CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)Oc2ccccc21 16689614 TYSCQNSZUMCCAA-UHFFFAOYSA-N 454.548 3.111 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)O[C@H](C)C(=O)Nc3sccc3C(N)=O)cc2)c1 16770394 OFZPNVVYLUVFDP-CQSZACIVSA-N 497.529 3.057 0 40 JGAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 16781311 XMBCLEHXKJDKRW-UHFFFAOYSA-N 461.653 3.451 0 40 JGAB CCn1cc(C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838985 OLUQIIKXWXUKQL-UHFFFAOYSA-N 483.572 3.374 0 40 JGAB Cc1cccc(NC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1 16845824 JBVSXFRPFSVJFN-JOCHJYFZSA-N 451.504 3.193 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)c(C(F)(F)F)c1 20022295 MQYVIMURJMJOFM-UHFFFAOYSA-N 476.448 3.191 0 40 JGAB CCOc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OCC 20042152 RMRPSOLVNQHFIX-UHFFFAOYSA-N 492.594 3.085 0 40 JGAB COc1cc(-c2nc3c4c(ncn3n2)Oc2n[nH]c(C)c2[C@H]4c2cnn(C)c2)ccc1OC(F)F 22716869 YKYHICSUUVIMHS-MRXNPFEDSA-N 480.435 3.452 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1cccs1 22732553 PGAVDEGAPPOXFA-MRXNPFEDSA-N 451.570 3.287 0 40 JGAB COc1ccc([C@@H](NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c2ccccc2)cc1 22784716 AHIFHSKVZPEWBL-CTWZREHQSA-N 492.664 3.023 0 40 JGAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F 25355968 VWVDSZQITHRWFH-UHFFFAOYSA-N 498.454 3.081 0 40 JGAB CN(C)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 28208349 XSEKXELILKNKDO-UHFFFAOYSA-N 458.321 3.113 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@@H](C)C4)cs3)C2=O)cc1 28682606 GSKTVOKQUUEDCA-MWTRTKDXSA-N 455.584 3.089 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1Cl 30858653 WPEINKBQWNXKOW-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB COc1ccc(OCc2nnc(S[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)n2C)cc1 32672042 NRHVSYYGNAFNPS-CQSZACIVSA-N 476.580 3.138 0 40 JGAB Cc1oc(-c2ccccc2)nc1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 32900214 OCQQWPDKSICSEA-UHFFFAOYSA-N 465.984 3.441 0 40 JGAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4cccc(OC)c4OC)oc3C)c2N)cc1OC 33169950 GJUOANRWGWDVFW-UHFFFAOYSA-N 494.508 3.159 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc4ccccc4n3)CC2)c(C)c1 34714606 XWKSAYCDYVUXPG-UHFFFAOYSA-N 455.605 3.477 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cnn3c(-c4ccc5c(c4)OCO5)ccnc23)CC1 35932981 YJAHADKYHVUDFG-UHFFFAOYSA-N 457.490 3.096 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)NC3CCN(c4nc5ccccc5s4)CC3)ccc21 48287584 NRAOMHQAINKRSR-UHFFFAOYSA-N 456.593 3.153 0 40 JGAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(OC)cc4)c3N)c(C)o2)cc1OC 49004472 VRALTSZDLBVSBG-UHFFFAOYSA-N 492.536 3.218 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)CN2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)n1 49377780 SLPABJFVNLKFPN-UHFFFAOYSA-N 473.530 3.256 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 58161347 QEOUHDMKTFKUII-OBHPCNEJSA-N 463.987 3.294 0 40 JGAB COc1ccc(C(=O)O[C@H](COc2ccccc2)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1 59488061 HZENFWUKLYCSPB-NRFANRHFSA-N 480.542 3.381 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1=O 62734734 ILYICOHIBLNDNG-UHFFFAOYSA-N 497.599 3.144 0 40 JGAB CCCC[C@H](C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101072857 QZGASFHHGGCKLT-GLXODFCBSA-N 451.519 3.033 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222627848 MTLZWUOTSBZMGG-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223032804 OWKBAWAPYZHUNG-NRFANRHFSA-N 473.639 3.258 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223165436 XFCAZZHGFYRBRG-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1Br 223585005 VESJEUABDHLGLD-UHFFFAOYSA-N 484.328 3.003 0 40 JGAB C[C@@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223874906 OMUYFHAALNNOAY-OAHLLOKOSA-N 473.016 3.167 0 40 JGAB COc1ccccc1N(CCCC(=O)NCc1nc(-c2ccccc2Cl)no1)S(C)(=O)=O 224062861 BLQPERRMZHNBFR-UHFFFAOYSA-N 478.958 3.261 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224787958 QOQQBOXXWVYUNC-GOSISDBHSA-N 480.030 3.358 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)NCC(C)C)s2)c1 224937323 CBXIBVXOQNUEPC-UHFFFAOYSA-N 473.580 3.285 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225433184 GEZGOACKNVRBNP-DEOSSOPVSA-N 487.666 3.446 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O 225814632 CMAQXWQNCJVFCG-UHFFFAOYSA-N 475.611 3.353 0 40 JGAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@H]23)cc1 238881673 AWSYITBJHBBDFI-BCUUHHEESA-N 484.599 3.083 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 260867838 AQODPASIAQZERK-OALUTQOASA-N 477.602 3.232 0 40 JGAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2cc(OC)ccc2OC)CC1=O 408654293 GENSGVGFMLYQQB-GOSISDBHSA-N 454.523 3.363 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1 408667177 RUOGDARZUMQCKT-MFRYECHYSA-N 450.878 3.447 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(NC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408826318 LEXNASLPQLMFPV-YJADQXIJSA-N 475.570 3.065 0 40 JGAB COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1OC 409014764 JCCCRZKOQUINMY-SXGWCWSVSA-N 474.311 3.306 0 40 JGAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409060585 VAJXHNRZSFOUDJ-RCJLJJIKSA-O 494.955 3.382 0 40 JGAB CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409134712 SXZGUPBGIZCNBL-SFHVURJKSA-N 453.572 3.254 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1 409153255 MHXNUSKCNONSRH-INIZCTEOSA-N 483.594 3.201 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1 409367389 WIHFXLKVDVNHCQ-UHFFFAOYSA-N 457.640 3.275 0 40 JGAB COCOc1c(OC)cc(OC)c2c1O[C@H](CC[C@H](C)[C@H](OC)[C@H](C)[C@H](CO)OC)[C@H](C)C2=O 504799683 YUAHLBULSCMHCH-GHVYQASCSA-N 484.586 3.341 0 40 JGAB in-vitro C[C@H](C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)[C@@H](C)n3cccn3)c2)c1)n1cccn1 516786093 DCMFTUQTKKPZRH-QZTJIDSGSA-N 492.561 3.312 0 40 JGAB COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 660567 UWEBJVHUKSFHJD-CXUHLZMHSA-N 463.259 3.233 0 40 JGAB Cn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(Cl)cc2)n(C)c1=O 798861 DUEQZADZTNKONW-UHFFFAOYSA-N 460.968 3.172 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)CC1 886221 NIGXTVHYOOBCLQ-UHFFFAOYSA-N 479.986 3.144 0 40 JGAB CC(=O)c1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1 2096827 KSGJBVQUBIUZTG-DKSUHEIQSA-N 452.595 3.296 0 40 JGAB biogenic COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1 2693232 YQFKGPWRXQYGDS-UHFFFAOYSA-N 492.509 3.210 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC(c1ccccc1)c1ccccc1 3322211 OPFCPFYOSZMAMF-UHFFFAOYSA-N 456.589 3.217 0 40 JGAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 3379487 VVPSKCSMQYZZOJ-HXUWFJFHSA-N 487.512 3.119 0 40 JGAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)cc2)CC1 4109492 ICUVMDBTTBAZRA-UHFFFAOYSA-N 470.595 3.279 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccccc3)cc2c1 6196615 AEWVMRXQSZUXDS-UHFFFAOYSA-N 452.624 3.408 0 40 JGAB CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1 6600111 KZOIPCMPTDRYQA-QGZVFWFLSA-N 496.033 3.002 0 40 JGAB COC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 8888590 XKWRRYYWXFEVGI-UHFFFAOYSA-N 453.520 3.169 0 40 JGAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9054339 ZFTSHEBHFCBOBC-ZDUSSCGKSA-N 487.347 3.015 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)CC2)c1 9377507 SIQWJCVDIWONLK-SFHVURJKSA-N 480.590 3.353 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)C1=O 9386406 JWWXKJZSVZJKMY-SANMLTNESA-N 472.501 3.206 0 40 JGAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 9426632 KXXPMLFBZUKXII-MRXNPFEDSA-N 479.986 3.037 0 40 JGAB O=C(NCCCn1ccnc1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1 9434422 YPOJPDVIGNKUGH-UNOMPAQXSA-N 454.328 3.018 0 40 JGAB Cc1cc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)ccc1Br 9453041 XZMKRURFFBAERH-SFHVURJKSA-N 455.312 3.340 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc3ccccn23)c1 9492291 SVQKHWLMKNHAOJ-UHFFFAOYSA-N 453.549 3.285 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2Cc2ccco2)cc1 9497894 UHYRPELOSJUWBH-UHFFFAOYSA-N 483.575 3.273 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC[C@@H]1c1nc2ccccc2s1 9712107 DKSRUXRQXABAEP-QGZVFWFLSA-N 473.576 3.100 0 40 JGAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9715676 ZIPONPWAKHVLDC-UHFFFAOYSA-N 495.645 3.005 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9761785 OCOYWBKXARFRNR-UHFFFAOYSA-N 461.396 3.446 0 40 JGAB CCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nnc(-c2cccs2)o1 9865075 BAUDISBZZTXNHX-UHFFFAOYSA-N 489.623 3.433 0 40 JGAB COc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 9973768 KDUIGLXJGZFFNQ-SFTDATJTSA-N 463.442 3.170 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(-c4ccccc4)cn23)n(C)c1=O 10271922 REGDWGHOPOZJRL-UHFFFAOYSA-N 457.534 3.459 0 40 JGAB O=C(NCc1ccc(N2CCOCC2)nc1)C1CCN(C(=O)c2cccc3ccccc23)CC1 11153428 BMBJUSWTYANFOC-UHFFFAOYSA-N 458.562 3.240 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)Nc3cc(C4CC4)nn3-c3nc4c(c(=O)[nH]3)CCCC4)c2O1 12130884 YAMJGFKILGRUOB-UHFFFAOYSA-N 475.549 3.443 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccc1Cl 12549079 MPAVLWPPFZASSZ-UHFFFAOYSA-N 456.973 3.100 0 40 JGAB CCCNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c2ccccc2O1 12561215 BLNANZZEOXQJMZ-RUZDIDTESA-N 486.572 3.349 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 12676639 RKEXDOYSYKJELI-ZEWVGQQJSA-N 490.629 3.192 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12746490 JRBONAQJOIQZOC-UHFFFAOYSA-N 479.001 3.164 0 40 JGAB COc1ccccc1-c1noc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)n1 12779165 QFXQXEXBPZCRPS-UHFFFAOYSA-N 459.414 3.491 0 40 JGAB Cc1ccccc1-n1ccnc1SCC(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 12788598 OKQVDXQYJNQZJU-UHFFFAOYSA-N 479.606 3.207 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 12804820 AVOJBMOFSJOHIM-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB CCOc1ccc([C@@H]2CCCN2C(=O)CNC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1 12905316 DDDSERBPVKOMQQ-QFIPXVFZSA-N 487.622 3.256 0 40 JGAB Cc1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 13042311 AIQUEZPHMUQZMA-MRXNPFEDSA-N 455.502 3.347 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1 13151150 LNQFPPVHVBERDF-UHFFFAOYSA-N 484.509 3.079 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 13692415 WPZNQMVHUZTSGG-UHFFFAOYSA-N 452.580 3.235 0 40 JGAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714923 AUGVUVZFEAIIBN-SFHVURJKSA-N 482.942 3.097 0 40 JGAB COc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 18422013 FJXXCUIXVYENBX-NRFANRHFSA-N 458.470 3.084 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(Cl)c1 20452267 PCYVYNWKQMWRDW-KRWDZBQOSA-N 473.334 3.336 0 40 JGAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1c[nH]c2ccccc12 20745783 KENZMNRZZSTQMV-CQSZACIVSA-N 458.440 3.086 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(CN2CCOCC2)cs1)c1cccs1 22701919 MMGBEXDJXGQHIK-FQEVSTJZSA-N 495.630 3.498 0 40 JGAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 24709906 BAGOAHGFJQQKGC-UHFFFAOYSA-N 476.982 3.418 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)CNc1ccc(OCC)c(S(=O)(=O)N(C)C)c1 24984575 RVPCCVYDOWGEKT-UHFFFAOYSA-N 483.612 3.187 0 40 JGAB O=C(C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 26111564 RXZDFNQXGZRDIA-UHFFFAOYSA-N 469.651 3.005 0 40 JGAB O=C(Cn1cnc2ccc(F)cc2c1=O)NCCSCc1ccc(Br)s1 30201454 ZKLXFVNGLWUKIM-UHFFFAOYSA-N 456.362 3.409 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCCO3)C(=O)N[C@H]1c1cc(OC)c2c(c1)OCO2 32891502 BVPKBEKDHCSBSU-NRFANRHFSA-N 468.462 3.303 0 40 JGAB CCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCC(=O)N1CCCCC1 40040030 PEPCNRZGCJQFLL-UHFFFAOYSA-N 475.586 3.170 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N(C)C)c(Br)c1 48313059 CIYAYTXMBBFWIL-OAHLLOKOSA-N 461.403 3.269 0 40 JGAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)N1CCN(c2ccccc2)CC1 49002505 VSMBXOISUTZNEK-UHFFFAOYSA-N 459.481 3.053 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21 57490455 MQWYZJXZFWAJET-UHFFFAOYSA-N 467.478 3.168 0 40 JGAB O=C1CN(CCC2=CCCCC2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 63387220 PZPCWXHKZBJBIS-RTBURBONSA-N 453.402 3.154 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3OC)c(=O)c21 64817256 IWDCOTSVCIAAGX-UHFFFAOYSA-N 477.590 3.387 0 40 JGAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C(=O)N2 64965694 BEDVCYXTDMXXKD-UHFFFAOYSA-N 452.363 3.402 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc1 67208637 AXOFERPIMOTMAV-UHFFFAOYSA-N 452.474 3.308 0 40 JGAB CCCCn1c(SCCCS(=O)(=O)N(C)C)nc2cc(S(=O)(=O)N(CC)CC)ccc21 68846009 QOHDGBQIDGAPSB-UHFFFAOYSA-N 490.717 3.241 0 40 JGAB COC(=O)c1sccc1NC(=O)C[C@@H](CN1CCN(c2cccc(Cl)c2)CC1)C(=O)O 71283959 ALBNIRQGEKKVKC-AWEZNQCLSA-N 465.959 3.040 0 40 JGAB CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@]3(C)O)C(O)=Nc1c5ccc2c1OC=CC(C)(C)O2 82123175 UVZZDDLIOJPDKX-ODYGSEORSA-N 493.604 3.446 0 40 JGAB biogenic C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 103092033 KRUWEOVGGXYBGY-HPSDOGTCSA-N 472.847 3.260 0 40 JGAB COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(=O)Nc3ccc(C)cc31)N1CCC[C@H]21 103521824 KZGDKLQOSJUMPD-OALHLCOBSA-N 465.937 3.397 0 40 JGAB CC(=O)c1ccc(N2CCN([C@H](C(=O)O)c3cn(CC(=O)O)c4cc(F)ccc34)CC2)cc1 108121445 REXVRQXXPQKBQM-QHCPKHFHSA-N 453.470 3.016 0 40 JGAB O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Cl 205853347 QRPBPNNEEHAQQL-NTUHNPAUSA-N 459.307 3.116 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223099692 HMSFFCCCRWMFKC-JOCHJYFZSA-N 473.639 3.403 0 40 JGAB Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223151475 ZJUBVSJPZKIXTH-PKTZIBPZSA-N 451.571 3.316 0 40 JGAB COc1cccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223571875 BLDFWEIXVOMWMQ-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1C(=O)OC 223708241 KRDPUMIVUCYELA-VXKWHMMOSA-N 464.547 3.195 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224716042 OENDOISIRCWRLF-NRFANRHFSA-N 473.639 3.321 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1OC 224731006 NFBFQUNDJSAOGO-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225090879 ZWMKQRJRDBQYLU-NRFANRHFSA-N 481.565 3.064 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)s1)c1ccc(Cl)cc1 225272166 VVHKCUIZZKFJIC-UHFFFAOYSA-N 491.982 3.049 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)s1 225795518 INVFRMJHPQJZNQ-UHFFFAOYSA-N 459.553 3.038 0 40 JGAB CCN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cc(C)ccc1OC 226056010 JKUPYCXRIPUJIP-UHFFFAOYSA-N 491.013 3.444 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccc(F)cc4)CCCC3)CCN2C(C)=O)c1 257275603 NQANBNKZNXWMJA-QHCPKHFHSA-N 451.542 3.429 0 40 JGAB Cc1ocnc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257298503 RLZKAKHEGZMIEL-XMMPIXPASA-N 474.989 3.102 0 40 JGAB COc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)cc2)cc1 260910055 WJZWGTJVEMDEJK-NRFANRHFSA-N 482.558 3.155 0 40 JGAB COc1ccc(OC)c(CNC(=O)c2nc(-c3cnc(N(C)C(C)=O)s3)n3ccccc23)c1 306140589 UYGRMSPXPMGVQI-UHFFFAOYSA-N 465.535 3.388 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408602910 DDFFYLHGDLKBDQ-YJBOKZPZSA-N 479.986 3.042 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)cc1 408655401 CULAVHVNAAQZCO-UHFFFAOYSA-N 491.456 3.146 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 408658191 QFSWKIILNRIDSR-MRXNPFEDSA-N 458.898 3.360 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)CC1 408679240 VOTYUFLDIXBPAX-UHFFFAOYSA-N 495.601 3.145 0 40 JGAB CC(=O)N1CCCN(C)CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2C)Cc2ccccc21 643553728 DPOOISKAHMTBPR-UHFFFAOYSA-N 478.641 3.352 0 40 JGAB C[C@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C[C@H](C)O1 630998 FSVZPWKXBXPVMH-GJZGRUSLSA-N 456.486 3.433 0 40 JGAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC 895654 XILCCVWNBIGLIA-GOSISDBHSA-N 457.552 3.194 0 40 JGAB Cc1nn2c(C(=O)NCc3ccccc3)c(C(=O)Nc3ccc(Cl)cc3)sc2nc1=O 957734 IGSQGLSYAGVNDU-UHFFFAOYSA-N 453.911 3.295 0 40 JGAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)C2)c1 1325275 NOCWNJXFDDFTQI-QGZVFWFLSA-N 478.940 3.245 0 40 JGAB Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2160346 HWYJSLWGTJWCQX-VWLOTQADSA-N 490.512 3.399 0 40 JGAB biogenic Cc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nnc2-c2cccnc2)c(C)c1 3320279 RJWMVUSGXCENKI-UHFFFAOYSA-N 451.552 3.361 0 40 JGAB CCOc1ccc(Br)cc1S(=O)(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1 3419333 UQVCBGLYVAWAKU-UHFFFAOYSA-N 498.399 3.456 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 6198560 YWGQZHIGNBEGRP-UHFFFAOYSA-N 498.649 3.035 0 40 JGAB CCOCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O 6600202 RBVPAFIMWDWWQH-UHFFFAOYSA-N 455.536 3.341 0 40 JGAB Nn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1Cl 8622034 MSOUIXVXWJJMKC-UHFFFAOYSA-N 463.394 3.407 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)O 8791593 VBZDUIFFHHKTRY-GGPKGHCWSA-N 489.613 3.076 0 40 JGAB biogenic Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 8896736 CWCJWFQCLRZRSG-OAHLLOKOSA-N 475.596 3.287 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C 9439201 JFYUVRLYLYNOJF-MDZRGWNJSA-N 454.564 3.098 0 40 JGAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCC(C)CC2)[nH]n1 9472815 LESHDYFXHBFSLU-UHFFFAOYSA-N 454.600 3.281 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccccc3)o2)c1 9631713 ADYBCLDEFISKKL-UHFFFAOYSA-N 460.581 3.176 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCCCC(=O)c2cccs2)c1 9672645 MDOGQCKNKLEACJ-UHFFFAOYSA-N 450.582 3.419 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 9955279 YNRSGHOLAPGOKI-UHFFFAOYSA-N 497.621 3.125 0 40 JGAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 9993034 ZIOZQTSNDJWXOU-MRXNPFEDSA-N 484.626 3.445 0 40 JGAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10186971 PVOQSWKRAXVPAE-AWEZNQCLSA-N 463.562 3.392 0 40 JGAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)c1 11758497 BGWYMXGVRZRHDN-UHFFFAOYSA-N 451.487 3.098 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C1=O 12533972 DPKMGSLGJJTXIQ-VWLOTQADSA-N 490.589 3.211 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(F)c1 12551179 NLJZCTXOTFTLBR-OAQYLSRUSA-N 474.533 3.392 0 40 JGAB COc1cc2ncn(CCCC(=O)O[C@@H](C)C(=O)c3c[nH]c4ccccc34)c(=O)c2cc1OC 12708005 SEAPPDWNFUEYNP-HNNXBMFYSA-N 463.490 3.490 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)c1 12945031 BAMKYEQIZDONSQ-UHFFFAOYSA-N 457.596 3.401 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)cc1C 13073745 RWDLTZFZARWYIF-UHFFFAOYSA-N 488.591 3.182 0 40 JGAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3cccc(F)c3)NC(C)=O)CC2)cc1 13085216 WWWPGHSFURSBPN-QHCPKHFHSA-N 470.545 3.084 0 40 JGAB CC[C@@H](CO)NS(=O)(=O)c1cc(-c2nn3c(C(C)C)nnc3c3ccccc23)ccc1C 13571853 OPJKBKHREHAAEU-KRWDZBQOSA-N 453.568 3.426 0 40 JGAB CCCCn1c(N)c(N(CCOC)C(=O)c2sc3cc(F)ccc3c2Cl)c(=O)[nH]c1=O 14624728 MFXXHPLZQWZTMF-UHFFFAOYSA-N 468.938 3.219 0 40 JGAB CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)cc1 15675156 FWTLTBUNUUQBEM-APWZRJJASA-N 465.934 3.164 0 40 JGAB biogenic,in-vitro COc1cn(CC(=O)Nc2cccc(C)c2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 17135379 UWMCSIDOSCQJIP-UHFFFAOYSA-N 464.541 3.265 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)n2nnc3ccccc32)cc1 17995898 SMELYNXPSTVKQP-OJJQZRKESA-N 475.508 3.470 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C1CCN(C(=O)c2ccco2)CC1 19483216 OWYBHHYMVTXVEH-UHFFFAOYSA-N 450.495 3.116 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(c2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1 20097732 IBTPHWNKNBLVEI-GEMQDWRSSA-N 483.634 3.471 0 40 JGAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@H]1CC2c3ccccc3C1c1ccccc12 22527663 BNFOWNAEDRIALH-ZFAMYZPZSA-N 451.526 3.493 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(Cc2ccsc2)CC1 23417471 MZQMDHIEQARWKI-UHFFFAOYSA-N 481.643 3.453 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1CCN(CCc2ccccc2)CC1 24925618 FXRHBIRCKQUNSB-UHFFFAOYSA-N 463.363 3.398 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1C 25339768 WKAGJJULTCBEBJ-UHFFFAOYSA-N 478.924 3.219 0 40 JGAB Cc1ccc(SCCNC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1 26085375 NKCALKCLGNRSIQ-UHFFFAOYSA-N 464.609 3.089 0 40 JGAB O=C(CCn1cnc2ccccc2c1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 27085228 IEJNMEKXLBCQAW-UHFFFAOYSA-N 465.863 3.203 0 40 JGAB COc1cc2nc(CN3CCCC[C@@H]3CNC(=O)Nc3ccccc3)[nH]c(=O)c2cc1OC 32825359 HEVOGUMBHKAOJZ-QGZVFWFLSA-N 451.527 3.117 0 40 JGAB COc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccccc4C)sc3n2)c(OC)c1 32995974 JVAPBCSCUAYREM-UHFFFAOYSA-N 451.508 3.465 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)O 35352482 FNNZNPUFAGYJID-XACIZNRCSA-N 474.466 3.361 0 40 JGAB O=C(c1cc2nccc(-c3ccc4ccccc4c3)n2n1)N1CCN(C(=O)[C@H]2CCCO2)CC1 36613018 LHHAPOCZUKKORZ-HSZRJFAPSA-N 455.518 3.013 0 40 JGAB O=C(/N=c1\sccn1Cc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccnc2)CC1 40086667 JPCZOAUSIRODMB-FLFQWRMESA-N 477.011 3.175 0 40 JGAB COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(OC)ccc4OC)c32)cc1 49543280 GKVBENWYUOHBLQ-MRXNPFEDSA-N 450.447 3.453 0 40 JGAB biogenic O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945497 MUMXFKNUIHRPHP-XMMPIXPASA-N 478.568 3.147 0 40 JGAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1CCO 67301689 SREUDIFVGUFYMR-UHFFFAOYSA-N 460.361 3.419 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[C@H](N3CCCC3)C2)c1 70012416 SRFSRWSFCQTTQY-IBGZPJMESA-N 457.596 3.139 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1C 86131636 PRXFBETUOOMAQH-HNNXBMFYSA-N 455.502 3.054 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H]3SCC(=O)Nc4c3c(O)nn4[C@H]3CCOC(C)(C)C3)cc2c1 96223432 KBCFUESJDJMZRC-DJJJIMSYSA-N 470.551 3.344 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@H]2c2cc(OC)c3c(c2OC)OCO3)cc1 96336026 FXVOKOYTISHMBB-XMSQKQJNSA-N 481.457 3.234 0 40 JGAB COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 107676342 CMDKPUJAIBTLMU-GZTJUZNOSA-N 478.482 3.397 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCOCC1 113941940 LTYFGIUKCDLDRB-UHFFFAOYSA-N 485.606 3.284 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1 222721429 GDGZZVXLFZUMBZ-UHFFFAOYSA-N 467.385 3.496 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1 223674495 UAUZZLSCLBHZGM-FCHUYYIVSA-N 464.547 3.195 0 40 JGAB Cc1ccc(C)c(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 223856014 JUDOFJTYVZWYSR-SFHVURJKSA-N 466.625 3.131 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224716684 YNVKPQUUQMQNLC-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccc(OC)c(N(CCCC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)c1 224719278 GBKRLDPSUWAHRW-UHFFFAOYSA-N 464.584 3.062 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225690873 DGHSIDRUCRPAFJ-KRWDZBQOSA-N 498.020 3.289 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260727276 IVVWDENEWPWQNU-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)cc(C(=O)OC)c1 408582629 DVQITNIKZRNPRS-UHFFFAOYSA-N 488.562 3.432 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 408582632 DWAYXOBOTBJQSA-UHFFFAOYSA-N 465.531 3.414 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)c2)CC1=O 408651298 CCJKVROFCWBYLJ-JRGCBEDISA-N 474.513 3.499 0 40 JGAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3)C(=O)[C@H]2C1 408679824 HEBUQPWKMPMOPB-PKTZIBPZSA-N 473.529 3.257 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(CN2CCOCC2)cc1 409314705 GWTBWFCIPCMZCD-UHFFFAOYSA-N 457.596 3.336 0 40 JGAB O=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 523300403 OOOVEXSKJPNHLI-GOSISDBHSA-N 492.971 3.450 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2ccnc2)CCO1 585286142 NEAWIODCZCITNZ-SANMLTNESA-N 496.995 3.262 0 40 JGAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)C2CCOCC2)CCO1 585286717 QLHZTVZIJZRMRA-MHZLTWQESA-N 484.568 3.277 0 40 JGAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)[C@@H](N)Cc3ccccn3)CC2)C1=O 643560943 NXCMMNYCFWSVSX-DEOSSOPVSA-N 478.637 3.214 0 40 JGAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCCC4)cc3)CC[C@@H]2O)c1 2037946926 CHGCHPHZZJODNV-UIOOFZCWSA-N 475.029 3.500 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1Cl 1797192 SZOQPWMMAVYRFV-PZHBDVNGSA-N 498.988 3.087 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1 2185178 BRMUWNFFKBRGIG-SQWSFHKJSA-N 499.386 3.266 0 40 JGAB CC(C)[C@H]1Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(=O)O)n32)CO1 2313514 BBECXIBQSZCZIS-OAHLLOKOSA-N 470.576 3.428 0 40 JGAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1OC 2712609 IBKIDDQBRSTWQI-UHFFFAOYSA-N 489.941 3.006 0 40 JGAB COc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)cc1OC 3654020 PMSDROAYWYADNP-UHFFFAOYSA-N 472.500 3.302 0 40 JGAB COc1cc(OC)cc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccc(SC)cc4OC)CCN3C2=O)c1 3840388 ACWMIBNBQKIGCE-XOBRGWDASA-N 485.562 3.164 0 40 JGAB biogenic,in-vitro O=C(O[C@H]1[C@@H]2CO[C@@H](O2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4353294 PUALUCOESOGESO-RPBGRYAGSA-N 474.465 3.418 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)CC2=O)cc1 9191214 LHIMQKXBULAGSU-QGZVFWFLSA-N 459.568 3.107 0 40 JGAB COc1ccc(N(C(=O)c2ccccc2OC)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 9206767 BDMIGMUIOBWHBP-UHFFFAOYSA-N 468.487 3.184 0 40 JGAB CN(Cc1ccccc1N1CCCCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9220843 BOINPJDWLKYFSY-UHFFFAOYSA-N 485.650 3.289 0 40 JGAB COc1ccc(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3nccnc3c2=O)cc1 9405148 NLAIPODMLBYZGD-UHFFFAOYSA-N 492.948 3.197 0 40 JGAB COc1ccc(CCn2c(SCC(=O)Nc3ccc(F)cc3)nc3nccnc3c2=O)cc1OC 9405291 CQWBZDMUOWYRHW-UHFFFAOYSA-N 495.536 3.316 0 40 JGAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(F)cc1Cl)N2c1ccc2c(c1)OCO2 9411156 GUMBQBYWLUIBJV-JKSUJKDBSA-N 454.932 3.483 0 40 JGAB COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4OC)cc3[nH]c2=O)cc1 9429644 RRWISGCEGAUWAW-UHFFFAOYSA-N 480.498 3.336 0 40 JGAB COc1ccc(-c2c(C)c3ccc(OCCN4CCC(C(N)=O)CC4)cc3oc2=O)cc1OC 9435759 VXNXCHACXLRFSF-UHFFFAOYSA-N 466.534 3.362 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2n[nH]c3nc4ccccc4n23)cc1 9507500 JEHCDFYFZZKMAC-ZDUSSCGKSA-N 458.569 3.017 0 40 JGAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9545103 AHOUUGCBVYHZLB-HNNXBMFYSA-N 455.492 3.246 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 9579691 NYWDUHDIBGUFIH-RUZDIDTESA-N 460.490 3.005 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC[C@@H](c1ccccc1)N(C)C 9592903 BTJCSYPWRJIVLM-QFIPXVFZSA-N 459.612 3.293 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC(=O)Nc1ccc2c(c1)OCCO2 9669743 XNWLMJJQTUDFOW-UHFFFAOYSA-N 480.477 3.384 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)c1 9740593 TUZAAZOIWASSBY-OAQYLSRUSA-N 465.549 3.099 0 40 JGAB C[C@@H]1Cc2cc(C(=O)CSc3nnc(Cc4cccs4)n3C)ccc2N1S(C)(=O)=O 9812665 JKKAYYUPRYRQOP-CYBMUJFWSA-N 462.622 3.153 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)n1 10037380 AUDLNTMZHMWJND-NRFANRHFSA-N 459.554 3.286 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)c1 10155920 DPBQOXQHNUNKQF-UHFFFAOYSA-N 496.541 3.484 0 40 JGAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1=O 10908461 LCISYCHPJBUUNB-VWLOTQADSA-N 461.497 3.015 0 40 JGAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12498399 QQFANTQPPUTTJK-UHFFFAOYSA-N 470.591 3.109 0 40 JGAB CCCCn1c(CCC(=O)N(C)Cc2cc(C)ccc2OC)nc2c1c(=O)[nH]c(=O)n2CCCC 12525616 JXYVHITYPPQGSD-UHFFFAOYSA-N 483.613 3.395 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12730191 FRAHFUPVPKYGAJ-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2C[C@H]2C)cc1 12780652 AXBDBZZQJZHMRJ-UZLBHIALSA-N 460.552 3.493 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NC[C@H]1CN(Cc2ccccc2)CCO1 12813724 JOQUQIJBJFDDQC-QFIPXVFZSA-N 463.607 3.254 0 40 JGAB COc1ccc2c(C)c(CCC(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)c(=O)oc2c1 12835791 CQBOUXQRUSAWQJ-XMMPIXPASA-N 465.502 3.186 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 12886450 ZZMRJEFIRSRUPQ-HNNXBMFYSA-N 455.458 3.348 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cccc(C(F)(F)F)c1=O 12918588 WIQBNHVNOIBHKV-UHFFFAOYSA-N 487.500 3.079 0 40 JGAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 12987231 JWSXYLQBOGCBPB-FQEVSTJZSA-N 477.583 3.073 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(C)cc2)NC(C)=O)CC1 13085022 NJZWADODBXVVPM-DEOSSOPVSA-N 450.583 3.417 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506753 CAYGMJIQROEQFS-OAQYLSRUSA-N 455.536 3.493 0 40 JGAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n[nH]2)c(O)c1 13655881 BTHJJVZGYFGKMA-IYBDPMFKSA-N 470.551 3.141 0 40 JGAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1Cl 13942556 KMGICNCWRSPSCX-ZDUSSCGKSA-N 495.948 3.255 0 40 JGAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 14138960 GSGMLACAINTHKA-BUHFOSPRSA-N 483.616 3.378 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(C)c1 15019828 ZKRUQAWYHPUOMV-UHFFFAOYSA-N 459.597 3.303 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N1CC(=O)Nc2ccccc21 16625460 BMIWCENVCATPEB-UHFFFAOYSA-N 454.836 3.214 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(CCNS(C)(=O)=O)s3)n2)cc1 16706614 NQEUMFDXVMPEAP-UHFFFAOYSA-N 464.594 3.174 0 40 JGAB COc1ccc(-c2nn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3[nH]c2=O)cc1 16838801 QKHWGIXFWLLEPM-UHFFFAOYSA-N 476.440 3.238 0 40 JGAB CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O 16840184 JNQIYZDCQUQGBH-UHFFFAOYSA-N 464.566 3.135 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 17009459 XPTKNNIMHPLWNL-ROUUACIJSA-N 499.589 3.089 0 40 JGAB CCCn1c(CSc2nnc(NCC)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 18663487 OZCXZYYUSPMRHH-UHFFFAOYSA-N 482.657 3.043 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1C 20008589 WLNIYROMVRNGNY-HSZRJFAPSA-N 452.576 3.252 0 40 JGAB Cc1ccccc1Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21 20152897 TXVWDYCNOQLUBZ-UHFFFAOYSA-N 453.542 3.495 0 40 JGAB C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20685441 ZCEKLJNESWCXPF-LRYXAPPNSA-N 479.547 3.406 0 40 JGAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccccc1 21006159 DLDWZJJZISJIML-UHFFFAOYSA-N 456.550 3.204 0 40 JGAB COCCNC(=O)Cn1nc2c(c1NC(=O)C1(c3ccc(Cl)cc3)CCCC1)CSC2 23138926 ZEDHTHPBLJKUNW-UHFFFAOYSA-N 463.003 3.496 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(OC)c(OC)c1OC 24769501 QHZBPYVHLGPWRN-FQEVSTJZSA-N 486.546 3.366 0 40 JGAB CCCCn1c(=O)n(C[C@@H](O)COc2cccc3ccccc23)c(=O)c2c1ncn2Cc1ccco1 25052169 XRNIJDZLBPSAOP-HXUWFJFHSA-N 488.544 3.394 0 40 JGAB Cc1nc(CN2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cs1 28959599 WYFRVURTKRYBTF-UHFFFAOYSA-N 462.575 3.325 0 40 JGAB Cc1ccc(C(=O)N2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1NC(=O)c1ccco1 35326055 PTCGPXYTZZKNQK-RTBURBONSA-N 466.582 3.103 0 40 JGAB O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1)N1CCCCCC1 35326173 HGRACAVMSQAXNM-UHFFFAOYSA-N 486.620 3.154 0 40 JGAB CC(C)c1ccc(OCCOC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 40373309 VENYFLDMBXIJFA-HSZRJFAPSA-N 456.583 3.113 0 40 JGAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccnc4)nc23)c(OC)c1 40485165 AJKYOQJWQYZERX-UHFFFAOYSA-N 455.474 3.367 0 40 JGAB COc1ccc(CNC(=O)Nc2cc(C(C)(C)C)nn2-c2nc(O)c3c(n2)CCC3)cc1OC 44390095 BRRWVMGXUHVSPY-UHFFFAOYSA-N 466.542 3.493 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccc(OC)cc3)nc3[nH]ncc3c2=O)cc1 51316535 QUYHCOOFTLFFMM-OAHLLOKOSA-N 479.562 3.486 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3cc4ccccc4[nH]3)c12 58157346 LDHLJGULJOFQJX-SFHVURJKSA-N 463.563 3.388 0 40 JGAB Cc1cc(NC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)ccc1Br 67235417 CTZUJBVFBBHELG-UHFFFAOYSA-N 481.350 3.415 0 40 JGAB COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(C(=O)/C=C/c4ccco4)CC3)n(C)n2)c1 77200921 HNMHJAQRXWUMHA-VQHVLOKHSA-N 478.549 3.379 0 40 JGAB COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)sc1-c1ccccc1 95474702 SLZNNFBHYNLMLS-UHFFFAOYSA-N 452.467 3.393 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(OC)cc2S(=O)(=O)N(CC)CC)cc1 96305800 WFVYZCAJLPSZCO-UHFFFAOYSA-N 454.614 3.423 0 40 JGAB COCCCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(C(=O)OC)ccc2c1=O 103065934 PGGFLRNRTDTATD-XLSPSMHOSA-N 487.622 3.253 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)Oc1ccc(-c2cnc3ccccc3n2)cc1 103250893 ZSUCWJHXLSEOGC-JBWBJNFZSA-N 451.482 3.255 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1CCCN1CCOCC1 223304320 UZZSQOPLOVCLRB-FTBPSBKWSA-N 483.682 3.374 0 40 JGAB Cc1nccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223349603 HGRIBGAHPQVYHY-UHFFFAOYSA-N 488.982 3.416 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223607911 UVYRLXZTRBOJHR-HXUWFJFHSA-N 473.639 3.438 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223691690 JKMOBFHQKDLOER-OAQYLSRUSA-N 491.629 3.356 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(OC)c2)c2ccc(F)cc2)cc1 223904242 PYTHPNGLKMHFPX-UHFFFAOYSA-N 488.537 3.233 0 40 JGAB COc1cccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 224319297 FFXCPBHJIGLYSM-UHFFFAOYSA-N 450.582 3.010 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1 224575734 JZDBVLKISRRMKK-UHFFFAOYSA-N 480.030 3.035 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225082027 GCVDRNJVRKZGPK-OAQYLSRUSA-N 480.030 3.440 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(OC)cc4)no3)ccc21 225735673 KTPIPAZWMONGAL-UHFFFAOYSA-N 460.537 3.010 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 229683385 JGCJTZYXXRWQMW-NDBXHCKUSA-N 495.491 3.185 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc2c(c1)OCO2 408526794 CJWGRKVNHZZFSK-UHFFFAOYSA-N 480.542 3.252 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1Cl 408657150 GISIFECJZSDVME-XJWJWMFXSA-N 478.932 3.240 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409101597 YRSIQZQLTIRILI-VOSMRYOYSA-N 497.642 3.182 0 40 JGAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1 515574002 IUMJNPVJEYGHHC-SFHVURJKSA-N 496.970 3.474 0 40 JGAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccc(F)cc2)CC(=O)N1 643559125 MYZXBJJNCJHVKP-KRWDZBQOSA-N 489.975 3.348 0 40 JGAB COc1cc(OC)cc(C(=O)N2CC[C@H]3NC(=O)COc4ccccc4CC=CC[C@H]3C2)c1 2037818686 LWLBBFLERWIUHC-WMZHIEFXSA-N 450.535 3.232 0 40 JGAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1264255 IFELJDMPXVVXHK-UHFFFAOYSA-N 498.630 3.057 0 40 JGAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4cc(C)cc(C)c4)c(S)nc1=O)N(C)CC3)OCO2 1321564 MYDLFEGBHZPJQH-LJQANCHMSA-N 467.547 3.158 0 40 JGAB biogenic Cc1nn(CC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCCCC4)cc1Br 2780194 JBETYJCAVBYWMN-UHFFFAOYSA-N 464.389 3.463 0 40 JGAB COC(=O)c1ccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)o1 3516796 ANBSKGREEQWNIR-UHFFFAOYSA-N 473.503 3.253 0 40 JGAB COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NCCC(C)C)cc1 6134377 ZXKQLIGOENYXGE-SFHVURJKSA-N 489.642 3.052 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)cc2c1 6162916 ZFZSUMWTBMPPEW-YKSBVNFPSA-N 472.549 3.244 0 40 JGAB COc1ccc([C@@H]2CN3C(=O)CN(C[C@@H]4CCCO4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789237 LFOQQSLBZMDCSA-NJVGLYJLSA-N 459.546 3.387 0 40 JGAB biogenic COC(=O)c1ccccc1NC(=O)c1ccn([C@H](O)c2cccc(I)c2)n1 8873593 HNMZBICYFWLEOI-GOSISDBHSA-N 477.258 3.066 0 40 JGAB COCCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc2c1=O 9020292 NFHKZEXWJSIKEK-UHFFFAOYSA-N 491.997 3.464 0 40 JGAB O=C(NCC(=O)N1CCC(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)CC1)c1ccccc1 9419458 MHIZKBBAWSOSAG-UHFFFAOYSA-N 466.969 3.149 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc2c(c1)OCCO2 9866330 WTIOLJQPGPYCDZ-HNNXBMFYSA-N 452.536 3.413 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c3ccccn3)on1)CC2 12482245 GCZPYIZOKKVSHZ-ICSRJNTNSA-N 476.577 3.497 0 40 JGAB biogenic,in-vitro C[C@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1ccncc1 12551855 RFWYKOINZQCGDG-AWEZNQCLSA-N 466.494 3.354 0 40 JGAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1-c1ccccc1 12560088 GNJHICWVEWMYSF-UHFFFAOYSA-N 477.011 3.394 0 40 JGAB C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2ccccc2F)CC1 12789520 XGBGZXRDAKTIRW-INIZCTEOSA-N 466.479 3.452 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc(C(C)=O)c1C 13075108 SFLGJYDXVDUTLB-HNNXBMFYSA-N 490.559 3.421 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1CC 13120984 KEGHISMCWUPHPJ-UHFFFAOYSA-N 493.655 3.480 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500530 HQPXPKLPGSKFRK-DEOSSOPVSA-N 476.581 3.153 0 40 JGAB COC(=O)CCn1c(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O 14241616 MASWBABGOOYDMW-HNNXBMFYSA-N 494.573 3.204 0 40 JGAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 15196084 LOTYUGAXAOVNPG-ROUUACIJSA-N 490.626 3.222 0 40 JGAB Cc1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 15280785 LLOIYKGUXWXSIL-UHFFFAOYSA-N 461.975 3.017 0 40 JGAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 15894260 AXVILVMEOGQDNB-TZEIZZRTSA-N 459.546 3.069 0 40 JGAB biogenic CSCC[C@H]1N[C@@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959749 OWTJMCQRZRBACN-MVOHMCPASA-N 484.021 3.365 0 40 JGAB biogenic CSCC[C@H]1N[C@]2(C(=O)Nc3c(C)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15968461 JEAYZIJNXCKTJG-YRKFHGTDSA-N 463.603 3.020 0 40 JGAB biogenic CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1Cl 16227364 OFKUZUBLOXLYOD-SFHVURJKSA-N 454.379 3.415 0 40 JGAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 18217494 YMNGMERPMPLJJI-UHFFFAOYSA-N 492.041 3.277 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@H](C)C(=O)Nc3ccc(OC)cc3)nc2c1 18437885 FCBKSMRKAMAZRB-BEFAXECRSA-N 497.573 3.490 0 40 JGAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)N1CCOCC1 19869099 HZONCOHSRMUUMJ-UHFFFAOYSA-N 495.532 3.113 0 40 JGAB CCc1c(C)sc(NC(=O)CCCC(=O)Nc2sc(C)c(CC)c2C(N)=O)c1C(N)=O 20191343 VIHQKFBZVKXMMK-UHFFFAOYSA-N 464.613 3.497 0 40 JGAB COc1cc(C(=O)NC[C@H]2CCCO2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253939 YBDCYDBRQFCZDH-QGZVFWFLSA-N 482.986 3.232 0 40 JGAB C[C@@H](c1ccccc1)N(C)C(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22914700 VNCJHNPZWTXNKJ-SFHVURJKSA-N 462.516 3.481 0 40 JGAB COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22929177 GIGXMWMBNCUOJM-MHZLTWQESA-N 498.587 3.366 0 40 JGAB CCOc1ccc([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(C3CCCC3)CC2)cc1 22929699 RGKLLHPLORGFQB-AREMUKBSSA-N 490.608 3.498 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 23538201 AAZOVBKFOCWVNA-UHFFFAOYSA-N 475.586 3.391 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 32872064 HXVMUOGKWVVBGH-GAJHUEQPSA-N 498.605 3.043 0 40 JGAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(CCC(N)=O)n3Cc3ccco3)o2)cc1 32905074 OVLXVJSYOIGTGP-ZDUSSCGKSA-N 454.512 3.249 0 40 JGAB CCN(CCc1ccncc1)C(=O)c1cc(-c2ccc(C)cc2)n([C@H]2CCS(=O)(=O)C2)n1 33325554 DRSJPJNUEVOOOP-NRFANRHFSA-N 452.580 3.318 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(F)cc21 36359600 AHPCSMQHMHMIQD-HSZRJFAPSA-N 489.931 3.341 0 40 JGAB Cc1ccc2c(=O)c(S(=O)(=O)c3ccccc3)cn(CC(=O)N3CCc4ccccc4C3)c2n1 62006724 HVPJYQDIWYWOKF-UHFFFAOYSA-N 473.554 3.123 0 40 JGAB COc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21 68713443 QRZIUNAIBCEDTH-AREMUKBSSA-N 461.470 3.310 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@H]([C@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 100398839 NKXBKOFKMPXLPK-LOAXTLMASA-N 498.535 3.211 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)cc1 100398916 REDVOSHNOKUOBM-NLSFWIRASA-N 474.513 3.499 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 142253401 CZZOZLCGKXYQNM-QFIPXVFZSA-N 487.556 3.060 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222528023 SBPMEHHWVKSQIU-GOSISDBHSA-N 480.030 3.358 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 222902927 NVJJJRXMHDWYRK-QGZVFWFLSA-N 480.030 3.222 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223567669 QQCRNDWOFSWZSF-HXUWFJFHSA-N 481.618 3.468 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224011393 SCNTZNQEDIMOCL-ZDUSSCGKSA-N 461.367 3.352 0 40 JGAB O=C(CCSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224432192 HORQGBNZJBHHGG-UHFFFAOYSA-N 485.027 3.038 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224823028 IEZQFKPVIROFIH-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225139913 TUXWPUVBEPNFNQ-UHFFFAOYSA-N 463.581 3.366 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260863344 BTSWTXFVFACKRT-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)sc2c1CCC2 408616176 WVHSGQWSESOTOA-UHFFFAOYSA-N 466.581 3.135 0 40 JGAB Cc1cc(C)cc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)c1 408625477 VIGJVUCYPWIBDU-UHFFFAOYSA-N 478.574 3.328 0 40 JGAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1 408655200 LLBMDKBFJOEJCD-QHCPKHFHSA-N 499.567 3.443 0 40 JGAB CCOC(=O)c1sc2nc(C)cc(OC)c2c1NC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1 408739198 ZKCOKYJDDKTFRM-HOCLYGCPSA-N 499.545 3.363 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CCCC2 409121117 YKCYXGSURRWNOM-UHFFFAOYSA-N 454.545 3.347 0 40 JGAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1 511727625 BORXXQOLJMTXBR-INIZCTEOSA-N 463.492 3.219 0 40 JGAB Cc1sc(-n2cnnn2)c(C(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)c1C 524735050 QQEGUBZXKQQORB-UHFFFAOYSA-N 450.572 3.306 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccccc1Cl)C2 1549167455 OOMYJPYLMXRKPP-JOCHJYFZSA-N 481.980 3.041 0 40 JGAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3ccc(OCc4nccn4C)cc3)CC[C@@H]2O)c1 2037943022 XYWHUEJFXBVEKV-ZCYQVOJMSA-N 471.985 3.338 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 1212542 YUGXPHDJFOEIEN-AFHVAHMMSA-N 498.988 3.469 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 2660559 SYYUHXKSXKPDND-OAQYLSRUSA-N 469.950 3.193 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c(C)c(C)nc3ccccc23)c1 3216580 ATNWWEDTOBDOOZ-UHFFFAOYSA-N 450.447 3.220 0 40 JGAB CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl 3448474 KJQKTIRRGCJJJQ-LBPRGKRZSA-N 460.339 3.323 0 40 JGAB aggregator C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)NC1CCCC1 3513817 VEPISBBUCYQXLJ-KRWDZBQOSA-N 456.564 3.038 0 40 JGAB O=C(OC[C@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 4684237 VJYJDSXEIXFNRI-FYBXHKAZSA-N 462.454 3.012 0 40 JGAB CCOc1ccc(NC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6089926 LHSGIHSOZPPACP-UHFFFAOYSA-N 455.536 3.237 0 40 JGAB CCOc1ccc(-n2nnnc2SCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OC)cc1 6601790 IKEMLJUQIROPBQ-UHFFFAOYSA-N 475.552 3.151 0 40 JGAB Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccc(F)cc4)nn23)cc1 8589426 IAWODYGQERSRAU-UHFFFAOYSA-N 457.556 3.385 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1 8672175 FPOHSOOKIGKLGZ-UHFFFAOYSA-N 475.592 3.441 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(Cc2ccc3c(c2)OCO3)c1C 8683890 BKNYOXYVUGJTJQ-UHFFFAOYSA-N 492.509 3.397 0 40 JGAB COc1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1S(=O)(=O)N1CCOCC1 8694009 WVQUAKWCCMVEFC-CQSZACIVSA-N 450.582 3.155 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)c3c(c1)OCO3)n2Cc1ccco1 8710103 OIBOXDHXXPSNKK-UHFFFAOYSA-N 487.310 3.486 0 40 JGAB C[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl 8724966 MLKWDZSMYYAXNI-CYBMUJFWSA-N 450.370 3.163 0 40 JGAB C[C@]12C(=O)N(CCCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 8788989 ADQPPVVSKBIWQR-UUOWRZLLSA-N 482.378 3.344 0 40 JGAB biogenic CCOc1ccc(NC(=O)c2cccc(-n3cccc3)c2)cc1S(=O)(=O)N1CCOCC1 8965522 JUTMFDHUEMZEDR-UHFFFAOYSA-N 455.536 3.149 0 40 JGAB O=C(CCNC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)Nc1cccc(Cl)c1 9052270 FVBHZVFKBMNXEB-UHFFFAOYSA-N 453.930 3.318 0 40 JGAB CCn1c(S[C@H](C)C(=O)NCC2CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093082 YLKLPSDZNLQYQA-QGZVFWFLSA-N 494.683 3.254 0 40 JGAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)cc1OC 9287094 OWUQBFXLQQRMDU-GOSISDBHSA-N 476.533 3.270 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)s1 9302409 BNXDQLJCLQDNPK-UHFFFAOYSA-N 485.517 3.160 0 40 JGAB C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC1CCCCC1 9363074 XRFWXGWOQFQMKL-LBPRGKRZSA-N 454.394 3.263 0 40 JGAB C[C@H]1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c2ccccc2S1 9414627 NWBMAFIWMQWDKC-LFVRLGFBSA-N 453.520 3.100 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1 9462126 ILHFIGRCFSHNAC-UHFFFAOYSA-N 484.578 3.095 0 40 JGAB C[C@H]1CN(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)C[C@H](C)O1 9561751 FTBXUOQEGIZGFW-QQMNAOGKSA-N 497.979 3.341 0 40 JGAB COc1cccc(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c2ccccc2)c1 9592684 DCTSPIUSDBVGIY-IERDGZPVSA-N 486.619 3.273 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NCCCc1ccccc1 9612447 KVZPDBJFOCVTOV-UHFFFAOYSA-N 488.606 3.166 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1 9671106 WJGLTMWABRPGPW-QFIPXVFZSA-N 481.618 3.386 0 40 JGAB Cc1c(C)n2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1Cc1ccco1 9829526 KQHARSFCEPKHSY-UHFFFAOYSA-N 482.338 3.218 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc(C3CC3)nc21 9873611 XCUXLRROCYLUSQ-UHFFFAOYSA-N 467.595 3.177 0 40 JGAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9875674 BSNPASRTJWOTMD-UHFFFAOYSA-N 496.633 3.469 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(Cl)cc1)c1ccccc12 9925756 KPACDALJONBXAU-JOCHJYFZSA-N 472.954 3.311 0 40 JGAB COc1cccc(-c2nnc(O)c3c2[C@H](c2ccc(Br)cc2)n2nnnc2N3)c1 10296891 RMMCGRYIPVIPTC-KRWDZBQOSA-N 452.272 3.302 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)n2)c(F)c1 10995229 QBIJLOCGFQOEFN-UHFFFAOYSA-N 491.570 3.283 0 40 JGAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11295271 PLMRVRWRTUBLCQ-UHFFFAOYSA-N 492.502 3.425 0 40 JGAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cc(OC)c(Cl)cc1OC 11617752 OLCQFJSHKQBJHT-UHFFFAOYSA-N 470.979 3.090 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1 12311850 MLOQHTKJMIGDMM-UHFFFAOYSA-N 473.576 3.018 0 40 JGAB COc1ccccc1C(=O)c1c(NC(=O)CN2CCN(C(=O)C3CC3)CC2)sc2c1CCCC2 12684153 FUGOTHYUTZYQMX-UHFFFAOYSA-N 481.618 3.359 0 40 JGAB CC(C)(C)c1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n(-c2ccccc2)n1 12689092 FKSORNBRSTWWGZ-UHFFFAOYSA-N 499.612 3.254 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccnc2-n2cncn2)c1 12894242 IMWPZHFKANNBCF-UHFFFAOYSA-N 478.534 3.138 0 40 JGAB CCCn1c(=O)n(CC(=O)N(C)CC(=O)Nc2ccccc2Br)c2ccccc21 12912113 FQPIBBXVDCUXRK-UHFFFAOYSA-N 459.344 3.073 0 40 JGAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)NCc1ccccc1OC(F)(F)F 12928674 PHZGUJVKQXGLIU-UHFFFAOYSA-N 451.445 3.258 0 40 JGAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 12993406 OYXGGBCXQGBJHL-QGZVFWFLSA-N 460.533 3.395 0 40 JGAB Cc1cccc(NC(=O)CN(C)CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1C 13019069 ZWQDYAUTDPVFFD-UHFFFAOYSA-N 460.981 3.311 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 13038028 RTQASIFRKJPHHU-SFHVURJKSA-N 457.596 3.348 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1)N1CCOCC1 13114463 WUKMRZPFPRXAJZ-UHFFFAOYSA-N 474.026 3.249 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1 13254299 RURDYGCOBMUFES-GOSISDBHSA-N 452.492 3.131 0 40 JGAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501873 MANSQPOEPNHKBK-QHCPKHFHSA-N 496.589 3.100 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCCc2ccccc21)c1ccc(I)cc1 13672623 LJBYIZPLYGBJSQ-UHFFFAOYSA-N 470.332 3.037 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(C)c3)n2CC)s1 13956093 AUPMANXHXNYROG-UHFFFAOYSA-N 459.601 3.241 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccccc1N1CCOCC1 15229339 KYBKIRIPRMCVEX-KGENOOAVSA-N 491.525 3.305 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 15470930 AIVMXZJNBBAZPZ-UHFFFAOYSA-N 471.510 3.346 0 40 JGAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccccc1C(F)(F)F 16001736 ZFNSHVXPQDLQOY-FBAVSBLXSA-N 459.399 3.276 0 40 JGAB O=C(NCCN1CCOCC1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 19809025 OAANVMDXTJDBSC-WCQYABFASA-N 463.913 3.320 0 40 JGAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c1 19941254 LHJJPSANVSAGET-UUWRZZSWSA-N 487.597 3.303 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(F)cc1 20245249 DZIKOMSQNZPSPJ-UHFFFAOYSA-N 476.574 3.140 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1N1CCCC1=O 20487728 GEVNWKXAPDJNKE-UHFFFAOYSA-N 477.608 3.097 0 40 JGAB CC(=O)Nc1cccc(-n2c(SCC(=O)c3ccc(NS(C)(=O)=O)cc3)nnc2C2CC2)c1 23139666 YMYMNMIGBPTWFC-UHFFFAOYSA-N 485.591 3.450 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 23156353 DRKDLLJXRPWPRP-DEOSSOPVSA-N 472.520 3.328 0 40 JGAB COc1cccc(-c2nnc(S[C@H](C)c3nc(N)nc(N(C)C)n3)n2Cc2ccco2)c1 24986128 BROXNBVRYHBTER-CYBMUJFWSA-N 452.544 3.282 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3N3CCOCC3)CC2=O)cc1OC 28275349 JPOBCECRZIASEX-HNNXBMFYSA-N 459.930 3.185 0 40 JGAB Cc1ccc2oc(C(=O)O[C@@H](CN3CCOCC3)CN3C(=O)c4ccccc4C3=O)c(C)c2c1 28293221 AXIPQEFBSOWLMC-SFHVURJKSA-N 462.502 3.203 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1N1CCCC1=O 30850956 RYUWZRPDTWLIOX-UHFFFAOYSA-N 453.520 3.446 0 40 JGAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)ccc1OC(C)C 30858884 ALLRWAJTRZZRPT-QGZVFWFLSA-N 452.598 3.261 0 40 JGAB CCOc1cc2c(cc1CNC(=O)C1CCN(S(=O)(=O)c3cc(F)ccc3F)CC1)O[C@H](C)C2 32741054 YQINRLLYDVSKHD-OAHLLOKOSA-N 494.560 3.404 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCCC[C@@H]1C 32943430 MVGLTAHRBQZFJJ-ZWKOTPCHSA-N 486.590 3.393 0 40 JGAB COC(=O)c1sc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C(=O)OC)c1C 35526389 IDOCTFYUFICYQR-UHFFFAOYSA-N 465.959 3.044 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H](NC(N)=O)c3ccccc3)cc2)C1 40037457 HESSKFYKBNVQSN-FVJLSDCUSA-N 458.584 3.091 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@H]1c1nnc2ccccn12 40040074 IAXOQCLLZOFRBF-APWZRJJASA-N 473.986 3.147 0 40 JGAB O=S(=O)(Nc1ccc(N2CCCC2)c(F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 40152658 OSAXUIDLXHRBJI-UHFFFAOYSA-N 453.561 3.011 0 40 JGAB Cc1c(C(=O)NS(=O)(=O)c2ccc(Cl)s2)cnn1-c1ccc(C(F)(F)F)cn1 59250625 WIMMATBQIKHKDX-UHFFFAOYSA-N 450.851 3.428 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205154 YOELMSAIFLVRQM-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB CC[C@@H](C)n1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2cc(C)[nH]c2c1=O 67238717 SYVAARQRJRAXMX-QGZVFWFLSA-N 469.611 3.454 0 40 JGAB COc1ccccc1CNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 67898978 HKVVWSKMYGLDFI-FNHYINLWSA-N 494.636 3.359 0 40 JGAB biogenic,in-vitro CSc1ccc(S(=O)(=O)N2C(=O)CNc3ccccc32)cc1C(=O)N1CCC(C)CC1 98087216 RZLCUNWNGVFZGV-UHFFFAOYSA-N 459.593 3.428 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1F 102992553 ULHBUMMLONCUFK-HDICACEKSA-N 485.537 3.215 0 40 JGAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1 104150287 HGEGRNMFNQVKTN-UYAOXDASSA-N 463.559 3.217 0 40 JGAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2ccccc12 222651704 XXSVVUYQGRGTHD-UHFFFAOYSA-N 456.520 3.178 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 222750912 DXBLMNDCABWTEB-UHFFFAOYSA-N 499.633 3.434 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222912131 RELRKYCYCHHTGX-SFHVURJKSA-N 480.030 3.092 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222915011 YHZWJDMUABNANS-DEOSSOPVSA-N 487.666 3.444 0 40 JGAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccnc1 223130918 MAOJLCUEINJVPB-BJKOFHAPSA-N 462.623 3.189 0 40 JGAB COc1ccccc1OCCNC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 223824703 LOMRUCYGUXERPQ-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccccc1Br 224728403 NSCSRQPVLLZPGR-UHFFFAOYSA-N 473.364 3.330 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 224996212 ZLQJRSVCVVKHBV-INIZCTEOSA-N 451.976 3.278 0 40 JGAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1 225239577 JYQBGKUNPITZRS-LJQANCHMSA-N 472.950 3.492 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1 225709366 WRIMXWLPAIIAON-IBGZPJMESA-N 460.596 3.386 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)c4ccccc4)C3)n2)[nH]n1 257214192 CKZIPDMMOSMBKO-HXUWFJFHSA-N 474.613 3.098 0 40 JGAB O=C(O)CCCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(Cc2ccccc2)CC1 257300863 RVZBFUQZFUDKCV-OHIQVNEGSA-N 498.595 3.401 0 40 JGAB O=C1NCC2(COC2)N[C@H]1Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 306145722 OOBOJMLVVJDVEF-SANMLTNESA-N 464.569 3.123 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCN(c2ccccc2F)CC1 408553821 BIPDYVLKWSFVFB-UHFFFAOYSA-N 496.004 3.381 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 408656862 HSFQOGANXXRLGZ-FHQRFLIISA-N 474.513 3.189 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1 408660120 KWDUKUAJPFDAMJ-RTOPAQNCSA-N 477.517 3.366 0 40 JGAB CCOCCCNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 409112745 CNVKWOLTDWVOFU-UHFFFAOYSA-N 464.584 3.059 0 40 JGAB Cc1noc(C)c1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccs1)C[C@H]2c1ccccc1 585107346 TXKYIIDGCDVBKU-GBXCKJPGSA-N 451.548 3.390 0 40 JGAB Cc1ccc(C)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCCC4)cc3)CC[C@@H]2O)c1C 585287269 LTMHRXAYLUOYST-XCZPVHLTSA-N 468.638 3.463 0 40 JGAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCN3CCOCC3)cc2Cc2cccc(c2)C1 643580117 KWQSYJTZPSQXEO-UHFFFAOYSA-N 495.664 3.206 0 40 JGAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)N2CCOCC2)c1C 871980 SAEFCYZUIGFGQV-UHFFFAOYSA-N 466.943 3.295 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(C)c1 903506 GDIYFUDDZNHHIX-HXUWFJFHSA-N 450.543 3.421 0 40 JGAB COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)c5ccccc5F)CC4)ncnc23)cc1 1370815 PJYCVMUMCCKMJY-UHFFFAOYSA-N 485.566 3.412 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1 3213356 RWZPQGUMKXQNDJ-UHFFFAOYSA-N 451.951 3.226 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 3221505 MGZRBYSEKSXFHH-UHFFFAOYSA-N 459.480 3.280 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3409725 NWIJJIFPFVIFKF-HNNXBMFYSA-N 485.389 3.350 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N(C)c1ccccc1 8720450 LVSJSZCVPYCSKO-INIZCTEOSA-N 455.536 3.376 0 40 JGAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1OCC(N)=O 8725830 WIJBMHCGHQSEBM-XMMPIXPASA-N 461.474 3.449 0 40 JGAB CC(C)CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1 8735415 FXOGJMYHZXNJSJ-SANMLTNESA-N 480.565 3.219 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 8746643 LFSRTQIRGWZWRS-GOSISDBHSA-N 474.348 3.079 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1 8830508 RVPBDAHHKLFRCW-LBPRGKRZSA-N 474.593 3.025 0 40 JGAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1 8855524 GVYZQWAZKIGTRH-UHFFFAOYSA-N 495.026 3.014 0 40 JGAB COc1ccc([C@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O 8995643 ZHWGWEOAQHDBHQ-JOCHJYFZSA-N 467.909 3.193 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)cc1 9194732 UFVVKXAYAAJWDM-UHFFFAOYSA-N 481.640 3.210 0 40 JGAB CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1 9227492 YKPYSRLOYIQWRS-UHFFFAOYSA-N 471.579 3.310 0 40 JGAB CCOc1ccc(CCNC(=O)Cn2ccn3nc(-c4ccccc4)cc3c2=O)cc1OCC 9321065 NLYSXGSRXOTULY-UHFFFAOYSA-N 460.534 3.319 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)O[C@@H](C)C2 9460302 HJLBFLDTRPROIE-LFPIHBKWSA-N 469.563 3.029 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 9465621 OJUAAHWXBXKMIU-UHFFFAOYSA-N 461.628 3.116 0 40 JGAB NC(=O)N[C@@H](CC(=O)OCc1cc(=O)n2ccsc2n1)c1cccc(Oc2ccccc2)c1 9498534 TYYASDBPJMUUPT-IBGZPJMESA-N 464.503 3.391 0 40 JGAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)c3cccc(S(=O)(=O)NC)c3)n2)cc1 9634499 RPEFCGILFCQEQJ-CQSZACIVSA-N 473.576 3.465 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(SC)c4)[C@H]3C2=O)cc1Cl 9674967 XZYRGENANYOOMO-QZTJIDSGSA-N 459.915 3.002 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1OCC 9851709 ZLMGZQMQRCQSCJ-UHFFFAOYSA-N 487.564 3.029 0 40 JGAB Cn1nnnc1-c1cccc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1 9905699 VKCCVVOAJCWVOC-UHFFFAOYSA-N 485.957 3.264 0 40 JGAB COc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)c(OC)c1 11758529 NVFUKSIIXMRNRB-UHFFFAOYSA-N 454.487 3.157 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](CC(C)C)C(=O)NC(C)(C)C)n2)o1 12476657 DNHUTKCBQKTXED-GOSISDBHSA-N 456.547 3.193 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 12559762 MMTHEIWVMXXPSJ-NRFANRHFSA-N 474.533 3.005 0 40 JGAB CNC(=O)c1cccc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 12597666 TXDDKDNETLLPME-AWEZNQCLSA-N 450.461 3.341 0 40 JGAB CCc1nnc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)s1 12843458 AFFIOFCWLOJFIV-SNVBAGLBSA-N 465.992 3.104 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 13028224 DDCUJQIOHRIRPO-UHFFFAOYSA-N 468.560 3.014 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2CCCc3cc(C)ccc32)c(=O)[nH]c1=O 13061807 PARUDUAVTSZCJP-UHFFFAOYSA-N 455.603 3.059 0 40 JGAB COc1ccc(CC(=O)Nc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 13141154 NRUGQZZICDNHLF-UHFFFAOYSA-N 480.586 3.488 0 40 JGAB CCCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1 13364420 UCKJKAUNGFMWPM-UHFFFAOYSA-N 450.539 3.269 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1ccc(OC)cc1 13497485 ORWIITARQABYDA-VWLOTQADSA-N 491.523 3.434 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3nc(C(C)C)n12)C[C@H](C)CC4 13502551 SHHOZUGNPAYUJU-GFCCVEGCSA-N 461.613 3.359 0 40 JGAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2nnc(C(C)C)s2)cn3C2CC2)CC1 13723429 ZKCJWKXRCWVHRU-UHFFFAOYSA-N 498.584 3.371 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 14112995 DYYKOPXTUSDJFB-DEOSSOPVSA-N 490.545 3.285 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 15183847 XXGKHIGVPGPAKX-UHFFFAOYSA-N 488.573 3.090 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)CC1 16840958 CUZICAFHMXHWPV-UHFFFAOYSA-N 489.601 3.378 0 40 JGAB COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5ccccc5)cc4)CC3)C2=O)cc1 18265545 IYYGCJNNZKXOOE-VWLOTQADSA-N 469.541 3.380 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)Nc1cccc2nsnc12 19108326 ZXIDQTUWUKPWNM-UHFFFAOYSA-N 476.445 3.427 0 40 JGAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19897781 AFWKSOMAEVODPS-QFIPXVFZSA-N 452.482 3.208 0 40 JGAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CN3CCOCC3)cc12 19908793 TUUSPLOGZLFWTK-NRFANRHFSA-N 452.551 3.247 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 20018072 PAYPFPHVLSYVIX-OAQYLSRUSA-N 458.580 3.298 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1OC 20018217 HQHYBHZHIUBCBK-KRWDZBQOSA-N 476.595 3.299 0 40 JGAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1c[nH]c2ccccc12 20745782 KENZMNRZZSTQMV-AWEZNQCLSA-N 458.440 3.086 0 40 JGAB CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1)[C@@]1(c2ccccc2Cl)CCCCC1=O 21736243 GHVJHUJVRRPSQG-HSZRJFAPSA-N 477.966 3.397 0 40 JGAB O=C(CS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2c(Cl)cccc2s1 22998265 FMYFONHYLNTAJJ-UHFFFAOYSA-N 480.011 3.089 0 40 JGAB COc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 23908984 MIALNIVXHIKILM-QHCPKHFHSA-N 463.603 3.442 0 40 JGAB O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 23927160 OABDSPWUQKWTNF-UHFFFAOYSA-N 465.547 3.430 0 40 JGAB C[C@H](Nc1ccccc1C(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 24760680 FPHYDINRHPLCLZ-FQEVSTJZSA-N 492.601 3.272 0 40 JGAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1csc(N(C(C)=O)c2cccc(C)c2)n1 32865519 LLQAEOZFXBSCIP-IBGZPJMESA-N 465.597 3.384 0 40 JGAB CCc1ccc(NC(=O)Cn2ncn3c(C)c(C(=O)NCc4ccc(F)cc4)c(C)c3c2=O)cc1 33293021 ATAWRXUPXCOGMV-UHFFFAOYSA-N 475.524 3.383 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccccc1 33603365 JHTSNGKJDHEGAD-OWFGXHLJSA-N 477.586 3.382 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)[C@H](C)Oc1ccccc1 41089560 FIILBDIRNWBHKW-INIZCTEOSA-N 477.473 3.368 0 40 JGAB CC(C)C[C@@H]1N[C@H](C(=O)NCCN2CCOCC2)Cc2cn(Cc3ccncc3)c3cccc1c23 49171612 YSHSIJPMNMAESP-DQEYMECFSA-N 475.637 3.135 0 40 JGAB biogenic,in-vitro CCOC(=O)Cc1csc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)o2)n1 49448467 WFDGLFBMQJKZIY-UHFFFAOYSA-N 472.552 3.024 0 40 JGAB COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3ccccc3)CC[C@H]1CC(=O)O)=NCC2 49590431 XTOAEKFIWGYBQH-HKUYNNGSSA-N 486.590 3.241 0 40 JGAB biogenic,in-vitro CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCOCC2)cc1Cl 57327781 FGLRYNBBUKBFDH-UHFFFAOYSA-N 477.970 3.489 0 40 JGAB COc1ccc(NC(=O)NC[C@H]2O[C@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@@H]2O)cc1 77263180 ZEPGGOYPWOBIFG-QNWVGRARSA-N 453.495 3.329 0 40 JGAB biogenic,in-vitro Cc1cc(=O)c(OCc2ccccc2Cl)cn1CC(=O)N1CCN(c2ccccn2)CC1 79485972 RXHCYEBZBQZVRM-UHFFFAOYSA-N 452.942 3.133 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 95116880 NSRONUZJOKTFDO-NRFANRHFSA-N 495.601 3.187 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Br)cc4)no3)C2=O)cc1 97931218 LIBGFZILODBWJA-MSOLQXFVSA-N 497.309 3.391 0 40 JGAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1 100207809 XYXLTWURYCPFPF-VDNWNZSNSA-N 470.298 3.019 0 40 JGAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n(C)c1C 100861054 YUAPLZRVHDDLAW-VHXPQNKSSA-N 487.603 3.134 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)c1 107540558 KGSOPBLXCGMGKP-OAHLLOKOSA-N 467.551 3.132 0 40 JGAB COc1ccc(C(=O)N2CCOc3ccccc32)cc1S(=O)(=O)NCCc1ccccc1 222929426 FCYNEUBASSYCNT-UHFFFAOYSA-N 452.532 3.255 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223676986 LBFFZCFNUBKSOT-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224158814 BBUUPHGGFZMQRL-QHCPKHFHSA-N 473.639 3.267 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F 224240632 QVANUDRUUDZFEC-UHFFFAOYSA-N 497.614 3.185 0 40 JGAB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224502652 LLMUCIITGOSQTR-LLVKDONJSA-N 450.995 3.105 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3)Oc3cc(C)ccc32)cc1 224518633 DJUFUIDQPYOMBM-DEOSSOPVSA-N 482.558 3.155 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1)S(C)(=O)=O 224596412 DQPBTTRSBJSXNI-UHFFFAOYSA-N 459.568 3.162 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224607720 DEXRTRPAQOXFDJ-QHCPKHFHSA-N 491.629 3.480 0 40 JGAB COc1ccc(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 224730658 WAEXYWGVHWMMKJ-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224860007 CQNFKSVAYIFQAG-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)CC1 224887228 DFKRMRCGJDCLJT-UHFFFAOYSA-N 477.892 3.427 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1cccc(Br)c1 224904278 ZKWQIYFITCVPOY-UHFFFAOYSA-N 452.374 3.454 0 40 JGAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1N1CCCC1=O 225539071 NZYMUCHXQQWDLE-KRWDZBQOSA-N 459.543 3.300 0 40 JGAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 225573168 NUNWBXBGKDHBBJ-UHFFFAOYSA-N 460.943 3.447 0 40 JGAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCc1ccccc1Cl 244998762 KSMXXIOAZMXFAS-UHFFFAOYSA-N 490.991 3.023 0 40 JGAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 260843151 OCGNNTUAHNETNC-YWZLYKJASA-N 462.568 3.277 0 40 JGAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260892974 FQFAVOWYQDNQCO-OCCSQVGLSA-N 459.351 3.104 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)N[C@H](C)c4ccccc4)c3)C(=O)[C@H]12 408655467 CYPKGNWNPVSVLH-GCWRKDHLSA-N 458.514 3.422 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408669319 VVDRXXITOXZWSY-PDVDRFNYSA-N 460.530 3.119 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 408700674 KCGBFXHPMULTBV-UHFFFAOYSA-N 488.562 3.241 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4sccc4C)c(=O)n32)cc1OCC 408935795 NTEKYJZCJZOBAJ-GUBQRQEFSA-N 484.599 3.185 0 40 JGAB CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)CC1 409244286 AQZIRZGGNCBXPP-IBGZPJMESA-N 472.607 3.460 0 40 JGAB CC(=O)N1CCC(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)CC1 643561455 MQNMVVFJQDFXBD-MHZLTWQESA-N 469.626 3.118 0 40 JGAB NC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)c[nH]1 645091527 NMPFGMFLJPWQKL-CYBMUJFWSA-N 457.943 3.381 0 40 JGAB COC(=O)[C@]1(C)O[C@@H]2OC(=O)[C@@H]3[C@@H]2[C@](C)(C[C@@H]2C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]23C)C1=O 1772592123 ZZHZJRNCLIOQGM-QFFCLLAYSA-N 472.534 3.037 0 40 JGAB O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(F)cc1 646743 RDJWZJWTJMBCOK-UHFFFAOYSA-N 455.558 3.411 0 40 JGAB COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)NCCc4ccc(F)cc4)n3)cc2)cc1 1339660 IHZWOQOZHGSILH-UHFFFAOYSA-N 474.496 3.099 0 40 JGAB Cc1cccc(NC(=O)c2c(N)n(-c3ccc(S(N)(=O)=O)cc3)c3nc4ccccc4nc23)c1 2298834 DHPFRPAJRSZYRK-UHFFFAOYSA-N 472.530 3.364 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4108501 OJSVJSVBTNXCCH-WOLJRWFJSA-N 454.519 3.432 0 40 JGAB COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@@]1(C)CC[C@@H](OC(=O)NC(C)C)[C@@]2(C)CO 4236621 QCMMQZSBBVEJFI-FOUUZFMCSA-N 490.641 3.391 0 40 JGAB biogenic,in-vitro COc1ccc2c(c1)CCc1cc(C(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)sc1-2 9607056 KXRQYTRLYKISQY-MJGOQNOKSA-N 461.605 3.331 0 40 JGAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c1C(=O)OCC 9700820 AJPJQGZLTMUQIW-UHFFFAOYSA-N 486.550 3.392 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713271 VEJMOYFDPCBLIH-UHFFFAOYSA-N 457.534 3.405 0 40 JGAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9729025 LCVZGWZGQODAPC-INIZCTEOSA-N 497.602 3.232 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1 9882736 SRHYPYLBYBTLSH-UHFFFAOYSA-N 482.046 3.379 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc(OC)c1OC 9886664 IGYOFIVKPQFZAL-UHFFFAOYSA-N 487.319 3.147 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(N2CCOCC2)cc1 9955542 AGEMXHKQCITGQQ-UHFFFAOYSA-N 485.496 3.119 0 40 JGAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC 10146551 ANQSWAPAUDYTGF-QHCPKHFHSA-N 482.602 3.261 0 40 JGAB Cc1cccc(OCC(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 10366017 PIEUOXONPMXLHG-GOSISDBHSA-N 460.552 3.119 0 40 JGAB CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 12444283 XRDYYMABLQXTON-UHFFFAOYSA-N 485.504 3.019 0 40 JGAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C)C(=O)NCCC(C)C)cc1OC 12479307 PVJHQEAMMYNVRZ-LJQANCHMSA-N 494.596 3.250 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2N2CCCC2)nc2cc(S(N)(=O)=O)ccc21 12556870 XEAKIDHOKZGDGI-UHFFFAOYSA-N 459.597 3.035 0 40 JGAB CCN(CC)c1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)n2C)cc1 12633161 JYOFILNFOIMXFK-UHFFFAOYSA-N 452.584 3.446 0 40 JGAB Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)Nc4cccc(S(N)(=O)=O)c4)sc32)cc1 12645364 UPOTUCKMGJAYAS-UHFFFAOYSA-N 498.586 3.206 0 40 JGAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1 12715480 FGVSEOOTCIETMN-GOSISDBHSA-N 469.567 3.024 0 40 JGAB COc1cccc(CNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)c1 13008630 VXPXEFZXVLKYTG-JOCHJYFZSA-N 454.523 3.266 0 40 JGAB CC(=O)Nc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2c(Cl)cccc2Cl)cc1 13027171 LSQYIXRAPOXFQI-UHFFFAOYSA-N 456.351 3.426 0 40 JGAB CC(C)Cc1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 13040385 BXFPFFABRXSPSL-NRFANRHFSA-N 457.640 3.210 0 40 JGAB CNC(=O)NC(=O)[C@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)c1ccccc1 13119852 AKXVVIUZERHMGO-LJQANCHMSA-N 468.583 3.157 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 13920655 FNOQBGBHTIEMHG-PZDOZLBDSA-N 498.988 3.469 0 40 JGAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)N2CCCC2)c1 14628592 QNTBPKJXJMQWCT-XMMPIXPASA-N 471.623 3.437 0 40 JGAB COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)c1 16960432 KZHGJERGCFXREF-UHFFFAOYSA-N 470.985 3.346 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 18244743 NKONBQILPGQNSS-HVETUWLQSA-N 462.502 3.333 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2cccc(F)c2)CC1 18835260 NAENOQTTXKAARD-UHFFFAOYSA-N 476.618 3.179 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3nc(C)c(C)nc3c2)c1 19298342 KAGYLZOHEQTZLY-UHFFFAOYSA-N 470.551 3.073 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)cc2c1 19823795 PPDMJIFWGYBMNS-UHFFFAOYSA-N 468.623 3.337 0 40 JGAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1 20039858 RJVFJZQDHGYEMT-UHFFFAOYSA-N 456.052 3.120 0 40 JGAB CC/C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O 20332406 KEUWLXKNMUESDL-FCKILEINSA-N 474.517 3.097 0 40 JGAB COc1cccc([C@H](c2nnnn2Cc2ccco2)N2CCN(Cc3ccccc3)CC2)c1OC 22929613 DBESFBPZDRRNNC-XMMPIXPASA-N 474.565 3.239 0 40 JGAB Cc1cc(-c2nnc(CN3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)o2)c(C)o1 22931100 IWXDWKNDDAODNZ-UHFFFAOYSA-N 454.556 3.179 0 40 JGAB O=C(CSc1nnc(N2CCN(C(=O)Cc3noc4ccccc34)CC2)s1)Nc1ccccc1 23141635 USHAGJYJWPXLDD-UHFFFAOYSA-N 494.602 3.301 0 40 JGAB COc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1 23248843 DKKKIZDYTUUERT-UHFFFAOYSA-N 450.583 3.124 0 40 JGAB COC[C@H](C)n1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc2ccccc2c1=O 23586699 QNDZSZBSJLKDPI-ZDUSSCGKSA-N 496.010 3.392 0 40 JGAB CC(C)Cc1csc2c1c1nc(-c3ccncc3)nn1c(=O)n2CC(=O)N1CCCCC1 31820525 CWXGBPIEMNYMSK-UHFFFAOYSA-N 450.568 3.379 0 40 JGAB CCc1ccc(NS(=O)(=O)c2nnc(C)c(=O)n2Cc2ccc(Br)cc2)cc1 32611938 OGEIHNAEOWYIKM-UHFFFAOYSA-N 463.357 3.121 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)Nc1cccc(Cl)c1 32640163 GPIAUPGDFMIFQF-NVXWUHKLSA-N 453.948 3.193 0 40 JGAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1 32788455 UNGXEHYEYVKMFV-UHFFFAOYSA-N 492.960 3.162 0 40 JGAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(NC(=O)[C@H]4CCCO4)cc3C(F)(F)F)ccc21 32932378 MGZWGSATXMJTGB-MRXNPFEDSA-N 485.440 3.069 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(C(N)=O)c3)cc2)cc1 33063891 JAPKODCXASYYJS-UHFFFAOYSA-N 455.467 3.180 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccnc2-n2cnc3ccccc32)cc1 36396159 CGOCEYHNTAYACG-UHFFFAOYSA-N 463.563 3.381 0 40 JGAB O=C([C@@H]1CCCN(c2nc3ccccc3s2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 40114765 VAXZFWXDSTUFCS-GOSISDBHSA-N 470.620 3.046 0 40 JGAB COc1cc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4ccccc4OC)ccn23)cc(OC)c1 46047129 DIEPMMZUTBVOPM-CQSZACIVSA-N 481.534 3.025 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O 67205512 QFFRXPKACMIDJR-UHFFFAOYSA-N 457.458 3.199 0 40 JGAB Cc1cc2nn(CC(=O)N3CCc4ccccc43)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226492 KVJSKLRTNXPWSX-UHFFFAOYSA-N 453.424 3.475 0 40 JGAB CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1 72191666 KHNJAPFTOFVMRA-UHFFFAOYSA-N 460.585 3.041 0 40 JGAB COc1ccc(OC)c([C@@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccccc4OC)cnn32)c1 102820761 BOTRSGUMCGQQQL-SFHVURJKSA-N 450.451 3.145 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1 138527043 SGANBZNHNWUPQO-JOCHJYFZSA-N 485.540 3.189 0 40 JGAB CC(=O)OC[C@H](CCC[Sn](Cl)(Cl)c1ccccc1)OC(C)=O 195761892 VATRJNXLYIAHPC-ZWACTXNCSA-L 453.938 3.088 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 222641669 HSIXLDMGLFBDCX-SFHVURJKSA-N 484.574 3.439 0 40 JGAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 222860708 OPJAKKWOHGVTJH-UHFFFAOYSA-N 482.602 3.474 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c(C)c1 223695298 UULFRKAZKMUYRL-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1 223699194 NXILGBHIXAFFAT-SFTDATJTSA-N 450.520 3.106 0 40 JGAB COc1ccc(CCCNC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1OC 224815551 XIDVEKIMKOGMFI-UHFFFAOYSA-N 464.584 3.008 0 40 JGAB Cc1cccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1C 225247766 ZLBXJSTUJAZKNH-HXUWFJFHSA-N 466.559 3.455 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225405891 QKSLKEIXYZQPBR-QGZVFWFLSA-N 488.009 3.277 0 40 JGAB CCCOc1ccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 225721681 LPDRSSCPEZSXIM-INIZCTEOSA-N 450.557 3.136 0 40 JGAB COc1cc(CN(C)C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC 226035700 ZQRDMGRPPMTJKU-UHFFFAOYSA-N 491.393 3.298 0 40 JGAB CNC(=O)c1cc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4ccccc4OC)c3)CC2)ncn1 257254054 KBJIPUXRSVKMQV-IBGZPJMESA-N 473.577 3.316 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1 408561833 VULFBGUXMNPOCY-UHFFFAOYSA-N 456.948 3.071 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cccc(OC)c21 408601107 ABFCCPALMDNVPI-UHFFFAOYSA-N 479.320 3.042 0 40 JGAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408648929 YPAWGLGYCPGVQK-YSWUJHBYSA-N 474.488 3.404 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408665817 QIQGXXVLBUMUOZ-MSQQIKOBSA-N 488.540 3.013 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408668660 VIASVTRQTIMDAV-ZMMDUFCOSA-N 460.486 3.192 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCC(C)CC1 408705710 LUGZTICMMVSVMU-UHFFFAOYSA-N 475.586 3.217 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC 409043402 QPVUXZQJWLHYLQ-OQLLNIDSSA-N 471.915 3.280 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)cc2)cc1 409370408 QJIPIOCNTHWMAR-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 524730974 FDCNMFGDOGHXNV-PAWWLMEWSA-N 498.583 3.051 0 40 JGAB biogenic CC[C@H](C)NC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccccc4)c(=O)n3c2c1 1889095510 QJNSXLAESYGMFK-IBGZPJMESA-N 481.556 3.436 0 40 JGAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)C2)c1 1334820 SZGUVCSTWCLCKX-QGZVFWFLSA-N 478.940 3.245 0 40 JGAB COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCCC4)c1 1341780 LTMPEQLOFRHUNK-UHFFFAOYSA-N 471.565 3.409 0 40 JGAB COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)ncnc23)cc1 1370812 ALGUGUJBMCKNMB-UHFFFAOYSA-N 497.602 3.281 0 40 JGAB COc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1OC 1373587 QJPPYAPZBBWSRJ-UHFFFAOYSA-N 462.554 3.489 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1 1850840 HSUGOXXRYWVXCN-UHFFFAOYSA-N 454.556 3.127 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C(C)C)c1 3308513 QXYCYNTUOCIJBI-FQEVSTJZSA-N 468.428 3.057 0 40 JGAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)N1CCCC1 3405411 FNXXFKUEJINGSC-UHFFFAOYSA-N 497.646 3.433 0 40 JGAB COCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6239037 QSGCCESKBJSOKC-UHFFFAOYSA-N 471.579 3.077 0 40 JGAB COc1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2c1 8759300 XZBHDQDPPUYLNX-ZDUSSCGKSA-N 484.563 3.282 0 40 JGAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8824585 GODRQTHXLORLQR-XBXARRHUSA-N 492.937 3.048 0 40 JGAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 8917551 FEXNDJDPFQWFKM-ZHRRBRCNSA-N 483.542 3.323 0 40 JGAB O=C(CN(Cc1cccs1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9076646 QDTUWDLVAYKRSI-UHFFFAOYSA-N 475.661 3.345 0 40 JGAB COc1ccc([C@@H](CNC(=O)CSc2nnnn2-c2cc(C)ccc2C)N2CCCC2)cc1 9127794 VELIXLLPKOJZCN-JOCHJYFZSA-N 466.611 3.333 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9129062 HAQAEZFANZKMHO-UHFFFAOYSA-N 494.953 3.153 0 40 JGAB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 9303122 OCAUFIVGLCTJAM-UHFFFAOYSA-N 456.528 3.476 0 40 JGAB COC(=O)c1ccc(-n2c(-c3ccc4ccccc4c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9307957 GUXQTSJSLZURJT-UHFFFAOYSA-N 479.496 3.282 0 40 JGAB CCc1cc2c(=O)n(CCCOC)c(SCCN3C(=O)c4ccccc4C3=O)nc2s1 9360078 VNMKNINBFSGAMM-UHFFFAOYSA-N 457.577 3.445 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)cc1 9467665 SJJVWXKEWJTZPU-UHFFFAOYSA-N 494.013 3.203 0 40 JGAB COc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCCCC(N)=O)cc(OC)c1OC 9498844 QVKJKZSUZLDCPG-UHFFFAOYSA-N 499.589 3.443 0 40 JGAB CCCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)cc1 9540117 KTIQBHVTMSDNLD-UHFFFAOYSA-N 473.576 3.340 0 40 JGAB COc1ccc(CC(=O)Nc2ccc3nc(SC)sc3c2)cc1S(=O)(=O)N1CCOCC1 9631745 WYJMSTMKVHUZJS-UHFFFAOYSA-N 493.632 3.229 0 40 JGAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9664037 DPXFDHDXFBMPES-UHFFFAOYSA-N 462.579 3.417 0 40 JGAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 9670989 MJFZXMVKLJAILP-MHZLTWQESA-N 485.496 3.404 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)N2CCCC2)cc1 9712438 NYBZETAWEZFWJX-XMMPIXPASA-N 471.623 3.437 0 40 JGAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 9973944 IVAUWFFSLHGBQS-SFTDATJTSA-N 463.442 3.170 0 40 JGAB Cc1cccc2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc12 10186874 ZPKRCALRQWHQKR-UHFFFAOYSA-N 490.676 3.416 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1OC 10244989 PNUNJEVTCRFYRC-INIZCTEOSA-N 494.573 3.272 0 40 JGAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OCC 10432094 IDLNLINARZRHJR-UHFFFAOYSA-N 457.552 3.181 0 40 JGAB Cc1c(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)sc2nc3n(c(=O)c12)CCC3 10532812 HAFFUURUZPINLV-INIZCTEOSA-N 483.521 3.230 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)Nc1ccc(Br)cc1Cl 11383911 VAPJDYLCPKTGBV-NSHDSACASA-N 455.692 3.226 0 40 JGAB Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 12775799 QEVSVBMTWMSEFT-UHFFFAOYSA-N 463.606 3.131 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3ccc(C)s3)c2)s1 12792125 UCQSACFKRDYNBW-UHFFFAOYSA-N 456.636 3.383 0 40 JGAB COc1cccc(NC(=O)[C@H](NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2)c1 12894194 KOADTXAFRIZXKM-RUZDIDTESA-N 495.601 3.186 0 40 JGAB CCc1ccc([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N(C)C)cc1 13021714 OEELNYODOROJIL-NZQKXSOJSA-N 461.603 3.208 0 40 JGAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O 13121066 GGPMOHCRWOQUEL-CYBMUJFWSA-N 461.931 3.184 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)Nc1cccc2ccccc12 13164651 JVRGQLWBQWMKNY-INIZCTEOSA-N 467.547 3.129 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501115 ZPDRYLNMQLSPHV-FQEVSTJZSA-N 452.559 3.282 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]42)cc1 13562122 MOBWZNNZCRXZSI-BCSMNWKXSA-N 486.524 3.211 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 13857005 AVHHHUWGVZZICO-SIGNIYTHSA-N 458.514 3.489 0 40 JGAB O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 14251373 FALDAPSSDUDEID-UHFFFAOYSA-N 495.237 3.124 0 40 JGAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14693250 NBZMKALHGADQIZ-ZDUSSCGKSA-N 461.342 3.433 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 15133198 IOJAZGWGQNLXCE-CVEARBPZSA-N 450.532 3.121 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(-n3cccn3)cc2)c1 15375265 STGVJCKWMDLCDA-UHFFFAOYSA-N 454.552 3.080 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccc(C)cn4c3=O)n2C)cc1 15859196 HZEYQWDREWIJOG-UHFFFAOYSA-N 462.579 3.324 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 19818349 GHTSQVGJBOXEOW-FCHUYYIVSA-N 467.522 3.292 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OC 20047136 JNFXKJXHMYJCTK-UHFFFAOYSA-N 460.596 3.213 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2ccnc2)S(C)(=O)=O)cc1Cl 20111043 UBDNDEJOYNKADL-HNNXBMFYSA-N 462.959 3.005 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1 20459692 AIXZGVBEXWMGTI-UHFFFAOYSA-N 488.537 3.363 0 40 JGAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)nc2n1 21239724 MKOTXOLMHWDLGP-QGZVFWFLSA-N 472.505 3.028 0 40 JGAB O=S(=O)(c1cccc(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1)N1CCOCC1 22241474 IKQMXJJLDFZVSR-QFIPXVFZSA-N 458.580 3.206 0 40 JGAB CC1CCN(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)CC1 22324790 VWIGWJFVSIEOGS-INIZCTEOSA-N 456.568 3.138 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)CC1 22610362 NXTPXYPDVPPRNB-LLVKDONJSA-N 450.326 3.378 0 40 JGAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1 23935029 MBCOZRDIQVLZNL-UHFFFAOYSA-N 451.552 3.171 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)c1OC 24956599 UUYLQFJGTCNMED-MDZDMXLPSA-N 460.508 3.119 0 40 JGAB COc1ccc([C@H](CNC(=O)CSc2nnnn2Cc2ccccc2)N2CCCCC2)cc1 29799935 BIABUOHWMLVEPK-QFIPXVFZSA-N 466.611 3.166 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccco4)C3)cc2)C1 32901376 IDEMSHFTLRBZAA-GUDVDZBRSA-N 473.595 3.437 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325728 CFULCEUOWQTSRB-QHCPKHFHSA-N 478.618 3.489 0 40 JGAB O=C(NCc1ccc(Cl)cc1)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 40149829 SYWIRGLHVUDLNE-QFIPXVFZSA-N 472.950 3.447 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 44900524 QVNZSPPQMNMTHP-CQSZACIVSA-N 455.374 3.491 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 57292141 PFJHJWUSHLOSRQ-SFHVURJKSA-N 497.646 3.457 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cc(F)cc(F)c3)CC2)c1C 67338166 BXPLFZFDPMLIRM-UHFFFAOYSA-N 489.548 3.078 0 40 JGAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2cc(C)on2)cc(OC)c1O 96115885 XJXJORCCHALKLT-AVRDEDQJSA-N 464.430 3.344 0 40 JGAB biogenic COc1cc(NC(=O)C2CCCCC2)c(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1OC 96585478 NZLPGRQYYALWGQ-LJQANCHMSA-N 459.587 3.159 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 111909529 NNJLRZVLLXIIRP-SQWSFHKJSA-N 454.935 3.070 0 40 JGAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 223223931 HNVFRYGHSJHGFP-SFHVURJKSA-N 493.383 3.090 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224093860 FLXJQCCMGIDACZ-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225195125 KXWFXQPRWHNSMU-QGZVFWFLSA-N 498.020 3.433 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(OC)c(OC)c3)S(C)(=O)=O)s2)cc1 225225707 FCUGLNNRSPJUSU-CYBMUJFWSA-N 492.579 3.024 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccc(C)cc32)cc1 225268686 BEAZZYSCSBKYRW-CLOONOSVSA-N 494.569 3.216 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225407337 HKDSRMNUPSYTOV-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225435706 DCJMNVKOAAUMLS-HSZRJFAPSA-N 487.666 3.446 0 40 JGAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1OC(C)C 225537242 FLWOXDNONPTCIA-GOSISDBHSA-N 464.559 3.339 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225651096 JTLMMNDDAXNWAW-LAUBAEHRSA-N 495.592 3.453 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(Cl)cc1Cl 225875849 BJZCIQRTTPSMFJ-UHFFFAOYSA-N 487.405 3.272 0 40 JGAB CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@@H](Cc3nccn4cccc34)C2)CC1 257325583 WTPSNPBRTXDGNP-QFIPXVFZSA-N 464.585 3.446 0 40 JGAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260830740 HGDDCOQEFACMBF-ZIAGYGMSSA-N 468.959 3.152 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1C 408562376 ZLIZLQCRPCCMJP-UHFFFAOYSA-N 454.504 3.463 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408602907 DDFFYLHGDLKBDQ-MAUKXSAKSA-N 479.986 3.042 0 40 JGAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)C1 408614797 IDNSXFPNENPYLF-KRWDZBQOSA-N 473.957 3.172 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1C 408628571 YWSGIZDDKDZVQW-QUCCMNQESA-N 473.595 3.005 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1C 408653537 IJVKONDPJRPUPF-HNNXBMFYSA-N 478.332 3.285 0 40 JGAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@@H]2C1 408682966 LZTDFMJLKGLPCE-RBBKRZOGSA-N 473.529 3.257 0 40 JGAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409207137 SFQYHOXRPDNKPX-GRSHGNNSSA-N 453.476 3.091 0 40 JGAB COCCC(=O)N1CCC[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 585285275 DHMONLKDNVNFFM-RUZDIDTESA-N 481.033 3.354 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@@H]4CCN(c5ccc(F)c(F)c5)C4=O)CC3)cc2NC1=O 589506176 YCRPJUGYYYXENE-KSSFIOAISA-N 497.498 3.159 0 40 JGAB C[C@@H](NC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)c1cccnc1 643558852 UHKKRFLHBNPZFO-OAQYLSRUSA-N 464.610 3.263 0 40 JGAB CC(=O)N1CCC(CC(=O)Nc2ccc3c(c2)OCCCO3)(N2Cc3ccccc3C2=O)CC1 1565524912 XIGVYOQWYHOHAR-UHFFFAOYSA-N 463.534 3.214 0 40 JGAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 1327699 LANVGBPLFBQZIF-UHFFFAOYSA-N 488.635 3.352 0 40 JGAB O=C(CCC1CCCC1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)C1 1334523 ZPQNRQRSGPNHSA-GOSISDBHSA-N 452.534 3.378 0 40 JGAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 2236569 GJAWLCAGMHNJPS-MKXGPGLRSA-N 450.292 3.046 0 40 JGAB COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 2693764 ZJXCKOFBFDZEFJ-MSOLQXFVSA-N 499.536 3.428 0 40 JGAB Cc1ccc(CCNC(=O)c2ccc(Cl)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 2959381 MCAJTKUGKJQAHB-RTBURBONSA-N 464.012 3.301 0 40 JGAB CC[C@H](Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCCCOC 2969225 KLDSVAHCMLTKES-FQEVSTJZSA-N 481.626 3.357 0 40 JGAB CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1-c1ccccc1 3370196 HUKIGNJKDNKXNE-UHFFFAOYSA-N 473.624 3.193 0 40 JGAB C[C@H](OC(=O)c1ccncc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8692595 OFLNZRXDEZZELU-AWEZNQCLSA-N 451.932 3.094 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(c2ccccc2O)CC1 8710373 RVIPADSVKFZXOQ-HXUWFJFHSA-N 497.596 3.410 0 40 JGAB COCCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1-c1ccc(Cl)cc1 8988253 DTOFXMCJFKEEOS-KRWDZBQOSA-N 474.970 3.293 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2)cc1 8994759 YIJVNCDYZCCIKO-UHFFFAOYSA-N 460.534 3.467 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1)[C@H]1CCS(=O)(=O)C1 9051028 RTZBGGMABWRUPV-UTKZUKDTSA-N 497.573 3.293 0 40 JGAB Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 9126509 ABJYBPQMMZZLAK-UHFFFAOYSA-N 467.385 3.060 0 40 JGAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)NC[C@@H]1CCCO1 9219111 JJXNGVZXVFRZBC-INIZCTEOSA-N 472.636 3.468 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1 9411493 XAYUWMHVDTWMFU-UHFFFAOYSA-N 467.576 3.103 0 40 JGAB O=C(c1ccccc1SC[C@@H]1CCCO1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9494450 JHRSPARKVJGHHG-FQEVSTJZSA-N 460.621 3.246 0 40 JGAB COc1ccc(CN(C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)[C@H](C)Cc2cccs2)cc1 9577966 GBJVCKYZRUAMAI-QGZVFWFLSA-N 490.585 3.226 0 40 JGAB CCOC(=O)c1sc2nc(COC(=O)c3ccc(I)cc3)[nH]c(=O)c2c1C 9631243 CTJFCYSNBSHGDE-UHFFFAOYSA-N 498.298 3.431 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 9671248 SZBSDUHPKDSZPN-UHFFFAOYSA-N 487.578 3.067 0 40 JGAB CC(C)OCCCNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12 9831365 FSVNFHFJLNGKDJ-UHFFFAOYSA-N 461.566 3.151 0 40 JGAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341933 TWNRAMALLYCRDD-INIZCTEOSA-N 464.389 3.075 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(CCOC)C(=O)CCC(=O)Nc1cc(C)on1 12491272 KPVRXVKFPGDBCT-QHCPKHFHSA-N 488.585 3.231 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F 12520795 BPYAXBIDYUXJDF-OAQYLSRUSA-N 474.533 3.392 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)C(=O)NC1CCCCC1)c1ccc(F)cc1 12641346 ADRSQJFSLSHEAK-OAQYLSRUSA-N 459.518 3.013 0 40 JGAB COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 12686275 NNVVKKHLCXQJNV-UHFFFAOYSA-N 462.568 3.031 0 40 JGAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)C(c1ccccc1)c1ccccc1 12776631 XSAUJURYYRYQPV-UHFFFAOYSA-N 481.593 3.380 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1 12888878 GJNTXXAKJHGWSE-GOSISDBHSA-N 480.627 3.209 0 40 JGAB Cn1c(-c2ccccc2Cl)nn(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1=S 13071604 NYPRAOKDWKPWGP-UHFFFAOYSA-N 470.045 3.297 0 40 JGAB O=C(COc1c(I)cc(Cl)c2cccnc12)NCCCn1ccnc1 13129832 XWYAYWHDFGLIKT-UHFFFAOYSA-N 470.698 3.275 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(F)cc2)cc1 13501315 PXIRITUSNIMODF-UHFFFAOYSA-N 464.497 3.298 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1F)N(C(=S)NCCCN1CCOCC1)CC2 13724321 LYIAEBMHMMNNEP-DEOSSOPVSA-N 473.614 3.387 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CCNC3=NS(=O)(=O)c4ccccc43)cc2)cc1 14200110 AVFUKGJLTAFRAR-UHFFFAOYSA-N 492.557 3.405 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)[C@H](C)CS4(=O)=O)cc3Cl)CC2)c1C 15858365 WPRYOIOWVWANHJ-MRXNPFEDSA-N 475.998 3.232 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15969571 PEHXKEXIPRFYND-YRIIQKNPSA-N 490.563 3.374 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccccc1 16682339 SKCKCAGTTOBMDE-LYFUXTGPSA-N 482.945 3.180 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1 16843103 FPOBXEXZOPVFOE-UHFFFAOYSA-N 483.937 3.262 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1 16890492 JIJJCTHSVKYBCY-UHFFFAOYSA-N 459.528 3.076 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n1 17898786 PKUGCSSTKDLJKU-UHFFFAOYSA-N 456.547 3.450 0 40 JGAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)N3)cc1 19848728 KGMUAPDKJOQHGO-UHFFFAOYSA-N 474.317 3.320 0 40 JGAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC 19897780 AXGQFUBFHBOERR-HSZRJFAPSA-N 482.508 3.217 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008981 VKUFQROGDHSFKM-QFIPXVFZSA-N 482.558 3.319 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1OC 20017099 RXRGCSVVFLNJGF-HXUWFJFHSA-N 460.596 3.346 0 40 JGAB COc1ccc(-c2cc(C(=O)N(Cc3ccc(OC)c(OC)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786553 JJASEUYHFJSFMP-GOSISDBHSA-N 486.546 3.197 0 40 JGAB O=C(c1ccc(Cn2cccn2)cc1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 22140887 MLTKCTLZXWBZMU-UHFFFAOYSA-N 450.564 3.309 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233438 WFQSYBWFXDBKBQ-UHFFFAOYSA-N 472.538 3.496 0 40 JGAB CCn1nccc1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)Nc1ccccc1)=C(C)N=2 22711896 YRIGCDUHWDDEQX-CKNGIZQFSA-N 475.599 3.152 0 40 JGAB Cc1cccc2cc(CN(CCN3CCOCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c12 22928420 UMZLROHVQDEQLD-QHCPKHFHSA-N 481.645 3.110 0 40 JGAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 23983549 PCMMHNIQHHGCKI-UHFFFAOYSA-N 494.599 3.351 0 40 JGAB C[C@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)N1CCCc2ccccc21 26414524 KGXLCSBRMBPFOY-HKUYNNGSSA-N 474.554 3.138 0 40 JGAB COc1cc2ncn(CCC(=O)N3CCC(c4noc5cc(F)ccc45)CC3)c(=O)c2cc1OC 32071061 CDEKKQBRTKONPZ-UHFFFAOYSA-N 480.496 3.490 0 40 JGAB C[C@H](Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 32759050 WVICTPWAUCESAK-OAHLLOKOSA-N 455.561 3.100 0 40 JGAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCn1cnc2c(cnn2C)c1=O 32878901 XWLGHWILDQJHJY-UHFFFAOYSA-N 457.537 3.126 0 40 JGAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccccc2OC)N2CCCCC2)c(C)c1 48287602 YEQPQAVPFLJWEB-OAQYLSRUSA-N 495.667 3.271 0 40 JGAB COc1ccc(C)cc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 57504046 IKGIWSALKHKAFI-UHFFFAOYSA-N 456.462 3.169 0 40 JGAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12 57607234 ZVKKPXPRGYKMAR-QFIPXVFZSA-N 462.529 3.344 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 57607499 UQZTXSDGWGBDKW-DEOSSOPVSA-N 488.592 3.370 0 40 JGAB CCN(CC)CCCNC(=O)C1CCN(C(=O)N[C@@H](C)CCc2ccc3c(c2)OCO3)CC1 58279450 QGPLNWIWIDMWPF-IBGZPJMESA-N 460.619 3.006 0 40 JGAB O=C1CN(CCc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63390307 SLRHGNAZRFCBLF-OALUTQOASA-N 483.815 3.159 0 40 JGAB Cc1cc(C)n(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1S(=O)(=O)c1ccccc1 67255236 VBAWEBJNXZVWHE-UHFFFAOYSA-N 458.967 3.310 0 40 JGAB CC(=O)Nc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C 100823775 KIZXIIVPXIYEGJ-ZNTNEXAZSA-N 472.592 3.114 0 40 JGAB Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6C(C)(C)[C@H]45)[C@@H]3C2=O)c1 101175275 BDISPWOVMPBCEX-ZMYPEMHKSA-N 483.615 3.003 0 40 JGAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223028899 LPABYWROSZCLQH-PMACEKPBSA-N 467.503 3.357 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 223075654 SCTATZLFLJLTTI-HSZRJFAPSA-N 473.639 3.438 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223165574 VCJXBSAAENUPDV-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(C)cc2)cc1OC 223254523 RHUVVCRFAKQGKT-UHFFFAOYSA-N 494.620 3.420 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 223453356 AZUQZZYYPAYYMM-XMMPIXPASA-N 497.617 3.022 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c1 223704797 VHEOQEOWAZYJCO-ZDUSSCGKSA-N 486.974 3.018 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223860630 DLVMJMLLLFIOSZ-QGZVFWFLSA-N 498.020 3.497 0 40 JGAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 224505177 DVTRQNWLRLISDA-VWLOTQADSA-N 496.585 3.464 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225052960 PTFDQJDXYRAYDH-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225175083 STZKYKNDTXLDOW-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@]4(CCCO4)[C@H](OCc4ccccc4)C3)ccc21 257222914 DVDBLVVQZJTSLV-ZEQKJWHPSA-N 465.550 3.393 0 40 JGAB Cc1nn(C)cc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257247316 IYKMTQMQAOGTIB-XMMPIXPASA-N 461.006 3.435 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 408590934 IAZLOHJUQAFVQP-DHZHZOJOSA-N 497.661 3.406 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCN2CCOCC2)cc1 408627432 ZOGCPDXFAGAYFH-UHFFFAOYSA-N 493.629 3.453 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636488 RBXOSNAVKSKYSE-UHFFFAOYSA-N 469.485 3.152 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408661127 LZPDIMWRQSQZCI-DYJHZFTCSA-N 472.497 3.386 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 409028371 MKIFUCPFRUGIBA-UHFFFAOYSA-N 451.548 3.330 0 40 JGAB Cc1cccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)cc2)c1 1098739 JTTIPOFHGZQJSI-HMAPJEAMSA-N 471.469 3.385 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)COc3ccc(F)cc3)n2)cc1 1372817 DEUTVKPJRYKQMD-UHFFFAOYSA-N 476.468 3.144 0 40 JGAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1OC 2107082 TXVZHBNWNQOCHR-WOILTVAASA-N 475.545 3.049 0 40 JGAB biogenic Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c(Br)c1 2452225 IUUJFQRVSJGNKF-VKDGWMQASA-N 480.362 3.497 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1C 3314968 DAJWESSLRHWCPT-NRFANRHFSA-N 458.580 3.376 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c1C 3376727 UDBMUUNXPJUOLF-UHFFFAOYSA-N 467.474 3.208 0 40 JGAB CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F 6134221 CCWJWALKOSETDK-HXUWFJFHSA-N 499.568 3.219 0 40 JGAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]12)c1cccc(F)c1 8296606 SSSFGCKCYZCHOC-REWPJTCUSA-N 473.460 3.187 0 40 JGAB biogenic,in-vitro COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C)C2 8601349 QSROABWVPOTJLW-UHFFFAOYSA-N 491.635 3.196 0 40 JGAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8877452 QLBYMQGVOBYDPD-UHFFFAOYSA-N 477.391 3.363 0 40 JGAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9349522 GOLOJVCJTQPQDB-UHFFFAOYSA-N 457.474 3.071 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc3nc(C)cc(C)n23)c1 9373241 SJKIDVZHYBNSPM-UHFFFAOYSA-N 483.019 3.156 0 40 JGAB COc1cccc([C@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1O 9430157 FCZMUBFOLYUCSZ-JOCHJYFZSA-N 467.909 3.193 0 40 JGAB COc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1 9442226 VEIHRTJOAZNLNH-INIZCTEOSA-N 472.485 3.205 0 40 JGAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)[C@@H]1C 9670876 CSKRJGSYGDPELI-QMTMVMCOSA-N 455.532 3.162 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713415 OWSGYDGXUFTPSX-UHFFFAOYSA-N 479.924 3.114 0 40 JGAB COc1ccc([C@@H](CNC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)N2CCCC2)cc1 9744419 WYNQLYIDVOITEA-AREMUKBSSA-N 493.652 3.415 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1 9761678 UQYQSHWSSLENTN-UHFFFAOYSA-N 493.335 3.248 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN(C)[C@H]2CCCc3ccccc32)C2CCCC2)c(=O)[nH]c1=O 9951780 MNQHHEIOHRNOET-NRFANRHFSA-N 467.614 3.204 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 11657526 PJZBSCGUNWHSAG-UHFFFAOYSA-N 450.472 3.283 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OCCO4)c2)C1=O 12004249 YGDOFDVKMQXPIC-UHFFFAOYSA-N 450.900 3.066 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)N3CCc4c([nH]c5ccccc45)C3)c2c1 12296767 YKJSJDDBXZFAAF-UHFFFAOYSA-N 459.550 3.475 0 40 JGAB biogenic Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccncc1 12481685 RINRTMGDAFBCAH-LVXARBLLSA-N 484.560 3.204 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3ccccc3Br)cc2C1=O 12778783 DZMBGHBSHIJVMF-UHFFFAOYSA-N 472.339 3.460 0 40 JGAB CCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1=O 12786020 AFDVDICDXPAGEK-HNNXBMFYSA-N 477.517 3.392 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C)[C@@H]4C2=O)c(C)c1 12880457 MXKKWDKRGDXODK-WWCBEYJPSA-N 454.567 3.072 0 40 JGAB COC(CNc1sc(S(=O)(=O)C2CCCCC2)nc1S(=O)(=O)c1ccc(C)cc1)OC 12998146 MUUCIWNBNWPDEN-UHFFFAOYSA-N 488.653 3.422 0 40 JGAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 13127600 UUGLCSDBIGFTDJ-WXTAPIANSA-N 475.501 3.335 0 40 JGAB CC(C)Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 13163738 MELNZJANUDBHIS-FQEVSTJZSA-N 499.658 3.361 0 40 JGAB CC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13495990 YDXJCISZYJFACS-QHCPKHFHSA-N 460.582 3.401 0 40 JGAB CCCC[C@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)NCC(=O)O 13591506 QJYDZNJWTSKDRL-FQEVSTJZSA-N 496.560 3.453 0 40 JGAB COc1ccc(CCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 13679416 KZKYUKMSCZIWMC-RUZDIDTESA-N 496.585 3.160 0 40 JGAB COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCN(C)C)o2)c1 13731172 GDAOPJKRUDENQU-UHFFFAOYSA-N 473.551 3.318 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC2)cc1 14344136 COXDQXYRKGJKPB-UHFFFAOYSA-N 488.569 3.452 0 40 JGAB COc1ccc([C@@H]2O[C@@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 15085351 WPGWMDADSLYSLV-OWJWWREXSA-N 461.518 3.231 0 40 JGAB COc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)N(C)C)cc1 15387784 YEZMKIJMPBXJQE-HSZRJFAPSA-N 473.639 3.132 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c([nH]c3ccccc32)c1=O 16942831 OFXHEULLBACVGP-UHFFFAOYSA-N 466.519 3.042 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)n[nH]2)cc1S(=O)(=O)N1CCCC1 21806457 DBUBIFCNSUZNBV-UHFFFAOYSA-N 474.970 3.453 0 40 JGAB CC(C)(C)c1ccccc1OC[C@@H](O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 22079213 QGQTZGQPJMGTQQ-FQEVSTJZSA-N 464.603 3.260 0 40 JGAB CCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)sc2c1 22699263 LCMXMZROLPDBDM-INIZCTEOSA-N 461.565 3.405 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)cc1 23426241 IJTBUBMDKTUFKJ-UHFFFAOYSA-N 499.633 3.455 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)CNc2ccc(C)c(I)c2)cc1 24977069 BBYNWGPOSWIMBL-UHFFFAOYSA-N 451.308 3.417 0 40 JGAB Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 25014982 RZMIXTSJLCOIIX-UHFFFAOYSA-N 454.552 3.071 0 40 JGAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCCO2 25388990 PXBQEUNHQKNKQF-DYESRHJHSA-N 484.549 3.364 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cn1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 26198611 CYMSPFFBMQDKAC-UHFFFAOYSA-N 456.499 3.110 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC 32957313 GVYUOGCZKHTMIS-RDJZCZTQSA-N 474.941 3.319 0 40 JGAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)sc2n1 35338865 NZTZCUKDTCXQNQ-UHFFFAOYSA-N 451.596 3.084 0 40 JGAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1 36614858 CVBLUEJBHDLKMG-UHFFFAOYSA-N 463.348 3.164 0 40 JGAB COc1ccc(-c2cc(NC(=O)COc3ccc(F)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 41024776 OBLQZRUGLJGZAN-KRWDZBQOSA-N 489.525 3.084 0 40 JGAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1 57050738 VOGLGWROBQWFLB-UHFFFAOYSA-N 471.355 3.478 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 139014134 XQZPURKZXBWJSG-FXAWDEMLSA-N 452.507 3.345 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCOc3ccccc32)CC1 222593779 SKUGVQVGELNADX-UHFFFAOYSA-N 450.944 3.175 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223232500 FYRCQMMCOSMBOZ-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)s2)cc1 224186842 JPMGWBOEKUEWBK-UHFFFAOYSA-N 458.565 3.095 0 40 JGAB COc1cc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c(OC)cc1Cl 224507918 MWUQTUBPOMFGIL-UHFFFAOYSA-N 496.029 3.035 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225050461 BUSKZTJENULTKV-HXUWFJFHSA-N 473.639 3.001 0 40 JGAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N1C(=O)CCC1=O 225778542 AYTWLQMABYWMGJ-UHFFFAOYSA-N 498.561 3.175 0 40 JGAB Cc1ccc(CN2C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4F)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)cc1 245229538 ALTVGHAJKGIILS-YMEVAXIUSA-N 491.563 3.338 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1F)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 247706492 FHZFSVQHORGVGB-NAVOZUGXSA-N 479.471 3.301 0 40 JGAB CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CC[C@H]2O[C@H]3c4cccc(C(F)(F)F)c4OC(C)(C)[C@@H]3C[C@H]21 257230490 GCNUMJNRYGJRQV-UERDNWEXSA-N 497.558 3.412 0 40 JGAB CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1 257295007 QWOZWPRXNMJQDK-VWLOTQADSA-N 455.986 3.432 0 40 JGAB CN1CCN(c2cc(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4)C3)ccn2)CC1 257316655 VGMFQVOSVNYRHK-NRFANRHFSA-N 458.566 3.436 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260884737 JNKKPXGOOSWIJX-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 408584112 LRGVMESXDKSGPK-UHFFFAOYSA-N 467.547 3.184 0 40 JGAB C[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408602909 DDFFYLHGDLKBDQ-QAPCUYQASA-N 479.986 3.042 0 40 JGAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408662982 OLQCSNRJZQSUQG-UHFFFAOYSA-N 456.495 3.409 0 40 JGAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2 408948973 RUENYDKTBGHODK-AFHVAHMMSA-N 498.988 3.469 0 40 JGAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409197545 IKPNFCFEGHKYLH-VXLYETTFSA-N 454.460 3.058 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 409390307 UKBLMEAAWOPUAB-UHFFFAOYSA-N 470.422 3.348 0 40 JGAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)Cc2c(F)cccc2Cl)CCO1 585283286 CZGJVCSYTLFABZ-NRFANRHFSA-N 455.313 3.227 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 1221757 ZATMJBQKNLHFGI-FQEVSTJZSA-N 484.574 3.301 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1 1746792 PXWICEAOIMRIKH-LFIBNONCSA-N 465.940 3.053 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1 2131650 MMKYMEZOBIWZRU-YWZLYKJASA-N 478.501 3.485 0 40 JGAB biogenic NC(=O)c1c(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)sc2c1CCCC2 3300441 DPBLQFPLVCVYFA-UHFFFAOYSA-N 488.569 3.160 0 40 JGAB CCC[C@H](CNC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccc(Cl)cc1Cl 3367328 KOQXRSTYMRZINX-CQSZACIVSA-N 492.359 3.240 0 40 JGAB CCOc1ccc2nc(NC(=O)CSc3nnnn3-c3cc(OC)ccc3OC)sc2c1 6631265 PGYCRNPHWGPORO-UHFFFAOYSA-N 472.552 3.419 0 40 JGAB CC[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C 6631811 YTZGSMFYBQPJTB-INIZCTEOSA-N 457.600 3.315 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1C 8745732 FRMWZYJIRIHEJK-OAQYLSRUSA-N 485.606 3.239 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1 8778052 OJXKZTXYDHALPT-UHFFFAOYSA-N 498.649 3.003 0 40 JGAB CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1 8877615 OQXWBQJXLRLGSS-HBMCJLEFSA-N 466.538 3.146 0 40 JGAB biogenic COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccc(F)cc2)C(=O)[C@]31C 8952438 HEJJJSNFWORZEC-SXBQZSJRSA-N 464.497 3.056 0 40 JGAB biogenic COc1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)cc1OC 9033249 NCTYGLPITBDCSR-XAISMOLKSA-N 464.555 3.142 0 40 JGAB biogenic O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCCO2 9120167 MTYJXTMGGJYISZ-UHFFFAOYSA-N 476.416 3.193 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCCc1ccccc1 9125276 LGVPDRXMIRVJTL-UHFFFAOYSA-N 478.998 3.420 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)C1=O 9165595 IANHAOCFDBOCIS-SANMLTNESA-N 457.486 3.185 0 40 JGAB Cc1nnc(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)n1Cc1ccccc1 9245575 KOUKMFSJCWXJEM-UHFFFAOYSA-N 456.593 3.322 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1 9254252 VPGKYWZLTQDVIW-JOCHJYFZSA-N 450.516 3.228 0 40 JGAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1 9354696 UWBPQTCXFYXRIB-UHFFFAOYSA-N 463.581 3.141 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)NC1CCCCC1 9449594 XCOMMCLYHSIGNM-SFHVURJKSA-N 470.591 3.428 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(-n2ccnc2)cc1 9468605 WCKXOCLWJKSGLC-INIZCTEOSA-N 474.533 3.429 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 9478257 NGIXVFWEMAIIDD-GOSISDBHSA-N 492.605 3.019 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3[nH]c4c(c3C)C(=O)CC(C)(C)C4)CC2)cc1 9607212 HBMSBZAMZGMORH-UHFFFAOYSA-N 457.596 3.323 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1 9668046 SWFZHHPTQIMIFZ-UHFFFAOYSA-N 454.548 3.155 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(OC)c(OC)cc32)cc1 9698490 DPGUXOULVVDMSQ-UHFFFAOYSA-N 467.522 3.333 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9721804 XJBHMJKYQFNOIZ-UHFFFAOYSA-N 482.587 3.417 0 40 JGAB O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9829305 GCLVKADURYAHTP-UHFFFAOYSA-N 487.559 3.116 0 40 JGAB C[C@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2S1 9869407 FLQWNKUZWHRVEK-INIZCTEOSA-N 479.649 3.112 0 40 JGAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 9913614 ATVSLQDGNFWMKP-ZDUSSCGKSA-N 450.582 3.173 0 40 JGAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1 9958989 MMBRPWHZUVYTFA-UHFFFAOYSA-N 472.457 3.441 0 40 JGAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 11380084 MZXFIDJLGWVRJR-HOYKHHGWSA-N 460.515 3.412 0 40 JGAB CCCCn1c(S[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O 11514251 VJBMMBPNQYISRF-HOTGVXAUSA-N 485.697 3.391 0 40 JGAB COc1cc(OC)c(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1Cl 11601828 FHHPLHLMBCLRIH-UHFFFAOYSA-N 463.943 3.157 0 40 JGAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccncc2)cc1 12517427 RKFHNKBNGZEMDV-NHCUHLMSSA-N 477.590 3.481 0 40 JGAB CN(C)c1nc2cc(C(=O)OCC(=O)NC[C@@H]3COc4ccccc4O3)sc2n1-c1ccccc1 12520826 XWAHRKPNDJZGQJ-QGZVFWFLSA-N 492.557 3.266 0 40 JGAB O=C(CNc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12554768 FSSGFUZAGONASA-UHFFFAOYSA-N 492.601 3.452 0 40 JGAB COc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)ccc1OCc1ccccc1 12567499 HIWPVWDOWQZQLC-SANMLTNESA-N 488.540 3.399 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)cc1 12696404 LOBYIDKBEJRFKS-UHFFFAOYSA-N 454.552 3.181 0 40 JGAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12697250 PNBPGKZOTMQDIA-VWLOTQADSA-N 468.557 3.248 0 40 JGAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12745843 LZFXKXQJTBVKAA-UHFFFAOYSA-N 490.969 3.334 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1=O 12825443 ULOSSPFKGPLYEX-XYJFISCASA-N 451.523 3.222 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 13095386 AGPWLYJFGLCDHB-INIZCTEOSA-N 452.580 3.288 0 40 JGAB COc1ccc(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)c(OC)c1 13495624 LDDJADPJUUNKHM-UHFFFAOYSA-N 470.323 3.475 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1OC 13508722 CFPMEGFKOKLYNW-AREMUKBSSA-N 487.560 3.285 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1 13986163 RCPPYTHVKLCJME-UHFFFAOYSA-N 456.395 3.006 0 40 JGAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)ccc1O[C@@H](C)C(=O)O 16312369 VZYWYABXORKPID-YCRPNKLZSA-N 453.495 3.431 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2=O)c1C 16654126 ZABCEUJSNDSQKY-HNNXBMFYSA-N 450.474 3.050 0 40 JGAB CCn1cc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839000 RLRPUZJRQQDLSA-BUHFOSPRSA-N 481.556 3.157 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1OC 20017889 NCKVCTMILHFKAH-OAQYLSRUSA-N 458.580 3.298 0 40 JGAB COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 20719071 YTYIXPFFHOPELC-QFIPXVFZSA-N 469.538 3.146 0 40 JGAB COc1ccc(C(=O)OCC[C@@H]2CCCCN2C2=NS(=O)(=O)c3ccccc32)c(OC)c1 21118048 WMGXXBSDHHEFIQ-INIZCTEOSA-N 458.536 3.254 0 40 JGAB C[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1 21882441 KPZHQOUEIZKODI-QGZVFWFLSA-N 450.608 3.386 0 40 JGAB COc1ccc(N[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1S(=O)(=O)N(C)C 28838847 MYLOQAIZBXZCFU-QGZVFWFLSA-N 460.600 3.375 0 40 JGAB CCOC(=O)C1=C(CN(C)Cc2ccc3c(c2)OCO3)NC(=O)N[C@H]1c1ccccc1OC(F)F 29051053 IAXDAOYTVZQZPA-NRFANRHFSA-N 489.475 3.320 0 40 JGAB COc1cc(OC)cc([C@H](NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c2nccn2C)c1 29131488 BPZOFIQTHTVADW-QFIPXVFZSA-N 465.485 3.465 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(C)c2C)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640282 NVZOUYTVHKOTBJ-HKUYNNGSSA-N 459.593 3.026 0 40 JGAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)ccc21 32837579 UIKCXDNRBQMILN-INIZCTEOSA-N 473.529 3.460 0 40 JGAB C[C@@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 32907150 KMSXZOSTQQUCFV-GFCCVEGCSA-N 496.898 3.222 0 40 JGAB O=C(c1ccccc1Cl)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 33257117 KDVJJMXTRQGCEV-UHFFFAOYSA-N 451.939 3.434 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)no1 36451011 BAYANISLBCKSEX-NTEUORMPSA-N 468.579 3.192 0 40 JGAB Cc1ccccc1-c1noc(-c2sc3ncn(CC(=O)NC[C@@H]4CCCO4)c(=O)c3c2C)n1 64439207 NUVMEIKWBUNIBO-HNNXBMFYSA-N 465.535 3.087 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1C 64985385 YNVYTZZSHKHGKY-JOCHJYFZSA-N 466.515 3.377 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)cc(OC)c3)c2=O)cc1 67673556 OTCJHKGTINYJQP-UHFFFAOYSA-N 495.557 3.328 0 40 JGAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2cccc(OC)c2)cc1 100396792 NFKCNEXNQBINOZ-SJUWYAIISA-N 458.514 3.361 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Cl)cc1 100603528 KMLXKERPZPPYNK-CQRJNKKSSA-N 463.917 3.484 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223703800 LJTRRDDKXCUGIJ-NHCUHLMSSA-N 495.513 3.274 0 40 JGAB CSc1nnc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 224242149 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COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 409266060 WAJHOYJZMCTXKX-UHFFFAOYSA-N 496.541 3.402 0 40 JGAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(F)c(F)c1F 409392572 RMCWTWQMTCNEER-UHFFFAOYSA-N 476.484 3.022 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OCCn1cc(C)cn1 585272098 LIMSKEKDCYJWSQ-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB CC(=O)Nc1cc(C(=O)N2CCC[C@@H]3NC(=O)c4ccccc4OCCCCC[C@@H]32)ccn1 2037818750 ZXMAWSNNIWWMOJ-SFTDATJTSA-N 450.539 3.396 0 40 JGAB COc1ccc(N[C@@H]2CSC3(C2)CN(S(=O)(=O)c2cc(OC)ccc2OC)C3)cc1 2056223788 AVYWJUOKDQHQBG-INIZCTEOSA-N 450.582 3.073 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccccc1 2091439 QVQNLKQUCXWKDI-JOCHJYFZSA-N 476.529 3.284 0 40 JGAB biogenic COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 2500598 KPXZIAPGFMPLKI-OAQYLSRUSA-N 452.507 3.316 0 40 JGAB COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1 2651221 OTSWDUVWMLCAJW-UHFFFAOYSA-N 451.548 3.458 0 40 JGAB Cc1cc(C)n(CCCNC(=O)CSc2nnc(-c3cc(Br)cs3)n2C)n1 2793385 ZRGMIKLZEMCVAX-UHFFFAOYSA-N 469.434 3.418 0 40 JGAB O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 2966803 OIQUWYVOYCPIJQ-IBGZPJMESA-N 467.982 3.137 0 40 JGAB COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccc3)C2)cc1 4236147 HMKSYMDWULKDRF-PZJWPPBQSA-N 457.530 3.298 0 40 JGAB biogenic,in-vitro CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl 6077861 TYXYHIYNDQQHER-CQSZACIVSA-N 489.878 3.403 0 40 JGAB O=C(CN(Cc1c(F)cccc1Cl)C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8705862 RDBXVPFEZLZFSL-UHFFFAOYSA-N 481.977 3.103 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1 8747844 ARJAOKUUIACETF-CTNGQTDRSA-N 478.574 3.363 0 40 JGAB Cc1sc2ncnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1C 8861119 PEWRHOOABOBNDY-UHFFFAOYSA-N 478.621 3.060 0 40 JGAB Cn1c(=O)c2c(nc(Oc3ccc(Br)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 8926195 UBNAPXFKSODTTC-UHFFFAOYSA-N 459.275 3.176 0 40 JGAB O=C(NCc1cnn(-c2ccccc2)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 8942171 JOGXYPJFGIMGON-UHFFFAOYSA-N 495.388 3.130 0 40 JGAB O=C(Nc1c(-c2ccc(F)cc2)nc2sccn12)c1cccc(S(=O)(=O)N2CCOCC2)c1 9056695 UBINDJSYIZFQOH-UHFFFAOYSA-N 486.550 3.475 0 40 JGAB O=C([C@@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O)N1CCCCC1 9086602 AXSNSPRAIMKMCV-JOCHJYFZSA-N 473.529 3.130 0 40 JGAB COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)c(C)n23)n(C)c1=O 9149996 DHZLTRQUQYPSPH-KRWDZBQOSA-N 487.516 3.282 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)c2C(N)=O)C1 9155597 QDHJZUZOKRUVSE-SNVBAGLBSA-N 472.548 3.481 0 40 JGAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9255946 VPLLINTZODSSCE-QFIPXVFZSA-N 498.626 3.313 0 40 JGAB COc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 9283952 IKDKHIHZQCPIMZ-UHFFFAOYSA-N 479.986 3.282 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9288708 NQOUJQRFRRHBOB-IBGZPJMESA-N 481.549 3.338 0 40 JGAB 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CCn1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)nc2ccccc21 10651288 XWQMUOSAWJLOFX-UHFFFAOYSA-N 454.552 3.298 0 40 JGAB COc1ccc([C@H](NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c2nccn2C)cc1 10960010 OLKUCBCHTPSUJJ-KRWDZBQOSA-N 454.836 3.168 0 40 JGAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1C 11258476 ISPCWGDMYYVDLL-UHFFFAOYSA-N 453.564 3.424 0 40 JGAB O=C(Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1 12406450 QMQPRGUAEKVGOD-UHFFFAOYSA-N 470.558 3.363 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12599308 RIGCARYTENJNFW-MRXNPFEDSA-N 457.508 3.285 0 40 JGAB Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1 12771815 CTCVRRFWMJTITM-UHFFFAOYSA-N 460.581 3.074 0 40 JGAB COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1OC 12778049 KVLRVWZOSBSUAB-HSZRJFAPSA-N 494.375 3.479 0 40 JGAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 13001602 OBQXTSNCPASVGT-UHFFFAOYSA-N 463.987 3.398 0 40 JGAB Cc1cccc(COC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c1 13040737 SXJRXJKAOLZJLJ-UHFFFAOYSA-N 460.534 3.116 0 40 JGAB CCn1c(-c2cccs2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S 13063553 KBTJUWWEOLJYRX-UHFFFAOYSA-N 463.654 3.435 0 40 JGAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O 13102339 LZKDWAMBJRAXBM-UHFFFAOYSA-N 495.333 3.177 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@@H]2CCCC[C@@H]21 13121025 URZLKRWPNSYYOT-RXVVDRJESA-N 462.612 3.430 0 40 JGAB CC(C)c1nnc(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1Cc1ccco1 13408089 VXJFAUZIHIVCFK-IBGZPJMESA-N 467.551 3.428 0 40 JGAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686044 LRAVBTLTZLLDPV-HXUWFJFHSA-N 482.002 3.290 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Oc1ccc2c(c1)OCO2 14471331 GRTCBDLOCWFTLX-UHFFFAOYSA-N 453.472 3.395 0 40 JGAB Nc1ccn([C@@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1 14960557 UMNYJPCGTIVVSZ-GSLIJJQTSA-N 469.541 3.483 0 40 JGAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)NCc2ccc(Cl)cc2)n1C 15859267 WKMSGRKCIVRNHS-UHFFFAOYSA-N 482.997 3.093 0 40 JGAB Cc1nn2c(nc(N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c3ccccc32)c1Cl 16738216 OPGOITMJGOQGRZ-UHFFFAOYSA-N 465.970 3.236 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)N1CCc2ccccc21)NCc1ccc(Cl)cc1 17200618 YAODSXZFAVKGDR-UHFFFAOYSA-N 470.982 3.027 0 40 JGAB CC1CCN(Cc2nnc(SCC(=O)NC(=O)Nc3ccccc3)n2C[C@H]2CCCO2)CC1 19897555 ABNYGCZKRVKEPC-LJQANCHMSA-N 472.615 3.129 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 20040521 SDXZLMALGPBXML-VWLOTQADSA-N 488.569 3.453 0 40 JGAB CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1 20464719 ARDFLTNFCDYTIN-WXIAYYLYSA-N 497.586 3.026 0 40 JGAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 21904222 BVVHMMPNLYUWHG-UHFFFAOYSA-N 460.596 3.122 0 40 JGAB CNC(=O)c1ccc(CN(C)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 23936403 YUXXEIANGOGAAJ-MHZLTWQESA-N 456.546 3.126 0 40 JGAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)Nc1ccc2c(c1)OCO2 23968146 GJWGLQIUVIDEPT-INIZCTEOSA-N 499.568 3.264 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(OC)cc1OC 24839248 MCLKGFUCBIBOSJ-OAQYLSRUSA-N 456.520 3.358 0 40 JGAB COc1ccc(Cn2nccc2NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1 26882188 FBMXAKQSGUTFRK-KRWDZBQOSA-N 490.607 3.050 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCO)nn1-c1ccc(Br)cc1)C2 32106734 BUOKMTLTUYKBKZ-UHFFFAOYSA-N 472.339 3.335 0 40 JGAB Cc1ccc([C@@H](C)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1C 32636365 WLIKDMYFWMEUII-QGZVFWFLSA-N 489.619 3.435 0 40 JGAB O=C(Nc1ccccc1-n1cnnn1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 32933491 RLISOLJBHHBMFZ-UHFFFAOYSA-N 481.365 3.009 0 40 JGAB Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)cnc21 38486664 KSRVRWRAYWTILQ-UHFFFAOYSA-N 457.494 3.230 0 40 JGAB CCOc1cc([C@@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)ccc1O 39432639 HXFPGXDRVQJCKO-OAQYLSRUSA-N 451.483 3.327 0 40 JGAB O=C(c1cc(-c2ccco2)on1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1 49491063 CYQHRDRCTJERIQ-UHFFFAOYSA-N 477.926 3.241 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415101 IVSXETRTJYZNQM-NRFANRHFSA-N 458.921 3.082 0 40 JGAB Cc1cc2nn(CC(=O)Nc3c(C)cccc3Cl)c(=O)n2c(N2CCc3ccccc3C2)n1 57506018 GAVHKXWHDOXNQZ-UHFFFAOYSA-N 462.941 3.363 0 40 JGAB COc1cc2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1OC 57640354 PDZBGUVHBLBVJM-UHFFFAOYSA-N 475.553 3.244 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)cc1 59246217 GGXUCPKUABKUAN-YVVITCHPSA-N 497.576 3.339 0 40 JGAB CCCCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(C)[nH]c2c1=O 67238502 CPNSQVPRSLUVIY-UHFFFAOYSA-N 457.575 3.413 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689599 YBRJSKXAXJGTCI-HSZRJFAPSA-N 484.984 3.260 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccccc1Br 71328429 JOXJVFHAFHFIHE-UHFFFAOYSA-N 498.293 3.193 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NCc3ccccc3)N(C3CC3)C(=O)[C@H]24)cc1Cl 100431821 KSWINQPILWQBAS-ZUJRCILVSA-N 491.975 3.216 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4C4(CCCCC4)[C@@H]3C2=O)cc1 100770490 LQWHQINYFPXYRS-GJZGRUSLSA-N 458.561 3.479 0 40 JGAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)cc2)cc1 166598979 RHKOKCLYKCAUNO-UHFFFAOYSA-N 467.547 3.327 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222423260 VAKZESVXYCNPPT-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB COC(=O)c1cn(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c2ccccc12 222581524 WLXJGYNFSNJTPE-UHFFFAOYSA-N 465.325 3.297 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223055159 KFARGVIOFVVKOQ-QFIPXVFZSA-N 495.592 3.373 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223537490 FYCUHTZTMFLRAZ-OAQYLSRUSA-N 487.666 3.391 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1 224532600 FJPYRKGYAPEQBP-JLPGSUDCSA-N 473.529 3.498 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225172964 OXFIFDHLYLYMNX-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225382840 FSLBYDHSCQOPGA-HSZRJFAPSA-N 479.577 3.405 0 40 JGAB COc1cccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)c1 225483649 NHADRXWLQKSJAS-UHFFFAOYSA-N 484.578 3.113 0 40 JGAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O 225695868 XHGUXWQRELCDMY-GOSISDBHSA-N 476.580 3.406 0 40 JGAB CCN(Cc1ccnc(N2CCOCC2)n1)[C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 257226951 FMYLYGNVZJBLGL-RUZDIDTESA-N 465.642 3.349 0 40 JGAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1)N1CCOCC1 257246336 ITQABDSXVPMLHN-XMMPIXPASA-N 494.560 3.064 0 40 JGAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)COc2ccc(CN3CCOCC3)cc2)n1 257264007 LSLBNPGQSJUBAX-XMMPIXPASA-N 461.566 3.150 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCOc4ccccc43)C2)cc1Cl 260743314 ORIPXAOXMMQNKW-HNNXBMFYSA-N 450.944 3.175 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1 408636110 LHJCDYPZXMAGLE-UHFFFAOYSA-N 483.993 3.285 0 40 JGAB Cc1ccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 409369727 FLXJTZHHOKIJEM-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB COc1cc(-c2noc(CCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)n2)cc(OC)c1OC 504533385 QAWKWERICLDARQ-WMZOPIPTSA-N 458.559 3.076 0 40 JGAB biogenic CN(C)C(=O)CN1Cc2ccccc2CC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1=O 1565547964 ZJWKLDBDTODDJH-UHFFFAOYSA-N 467.997 3.164 0 40 JGAB CCOc1ccc2[nH]c3nc(SCC(=O)N4CCN(c5ccccc5OC)CC4)nnc3c2c1 1331148 NSOPBRWGLLEORW-UHFFFAOYSA-N 478.578 3.354 0 40 JGAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1 3192343 OXBGMKVDHWXDQN-AREMUKBSSA-N 475.614 3.459 0 40 JGAB CCOC(=O)c1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc(C)c1C 3258668 ZRTQSGHFYCYTGG-UHFFFAOYSA-N 480.608 3.134 0 40 JGAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)cc1 3841467 GWCDHLFAXQEPON-FUHWJXTLSA-N 497.548 3.056 0 40 JGAB biogenic,in-vitro Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc2c1 6178087 WIMRTASIZIPQIW-GBXCKJPGSA-N 456.550 3.463 0 40 JGAB COc1cc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1O 6576822 JDDXPORSFCQZGP-FIXSFTCYSA-N 460.486 3.456 0 40 JGAB CCOc1ccc(N(C(=O)c2ccccc2F)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8613635 NUTOBMRMTGGXSC-UHFFFAOYSA-N 483.521 3.451 0 40 JGAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 8718698 WSPSLGIMJPFVRP-UHFFFAOYSA-N 473.371 3.326 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 8747467 DZLCIRHFKAUINK-UHFFFAOYSA-N 457.474 3.045 0 40 JGAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9127157 XTNUQBXKTNYYLA-JJEHFPDLSA-N 459.637 3.047 0 40 JGAB CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3I)sc2c1 9472138 AYUIDYOOJAOIBP-UHFFFAOYSA-N 487.344 3.404 0 40 JGAB Cn1c(=O)n(CC(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)c2ccccc21 9961789 LUZADOJMAWTZRX-UHFFFAOYSA-N 457.530 3.155 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 10277646 MKHUPFIOXUBZSJ-UHFFFAOYSA-N 489.638 3.200 0 40 JGAB Cc1ccc2nc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)sc2c1 10635292 KOTXJHQJYYUNDA-UHFFFAOYSA-N 451.335 3.396 0 40 JGAB CC(=O)c1c[nH]c(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 11325459 DPBOEJWXSVSVGZ-UHFFFAOYSA-N 455.492 3.432 0 40 JGAB C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C(N)=O)c2C1 11617389 LLWHGVNKERWYDF-CQSZACIVSA-N 461.609 3.399 0 40 JGAB CC(C)C[C@@H](NC(N)=O)C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12542879 SWPJOCKCKSWRQF-MSOLQXFVSA-N 460.918 3.237 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCCn1ccc2ccccc21 12552564 BPRSEWIUHQTABI-UHFFFAOYSA-N 464.385 3.279 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2sc(-c3ccccc3)cc12 12582779 ZFTMGUKAZQCXGJ-UHFFFAOYSA-N 484.578 3.297 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccco2)cc1 12599605 KQFNHTXITUKQDE-UHFFFAOYSA-N 453.564 3.128 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)CC2)cc1 12763386 STRHAFCXJZHOIC-DEOSSOPVSA-N 488.606 3.381 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc(C(C)C)n[nH]2)cc1S(=O)(=O)N1CCCCC1 12818520 OEJNWNJXRRRYCV-UHFFFAOYSA-N 467.617 3.232 0 40 JGAB COC(=O)C1=C(COC(=O)CSc2nc(C)cc(C)n2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 12904095 OPRVXWZMRAXJJW-OAQYLSRUSA-N 482.562 3.085 0 40 JGAB COc1ccc(C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)cc1S(=O)(=O)N1CCCC1 12999048 SFPCBGWKWPGADN-IBGZPJMESA-N 466.003 3.166 0 40 JGAB Cc1ccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 13149558 AFOPXLMOUCZTLJ-UHFFFAOYSA-N 456.564 3.383 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500397 SVGGPUVIQPXLAR-FIXSFTCYSA-N 480.613 3.380 0 40 JGAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)no1 13505850 VRUXBBRDGBJOTI-SQJMNOBHSA-N 491.548 3.166 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1cccnc1 13567055 CCYBMOXKVZWTPR-UHFFFAOYSA-N 451.548 3.227 0 40 JGAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)c(Cl)c1 13607015 BZAQKDUMZBNVMI-UHFFFAOYSA-N 498.432 3.217 0 40 JGAB Cn1c(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 13689482 PQGWILUBNQRDDS-UHFFFAOYSA-N 472.998 3.255 0 40 JGAB O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)NCc1ccccc1 13942284 NIVVBFCSXPXABQ-UHFFFAOYSA-N 457.574 3.253 0 40 JGAB O=C1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(F)c3F)cc2)c2ccccc2N1 14168177 TZGCDOPWQAXWFG-UHFFFAOYSA-N 475.448 3.181 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 16128999 OCWPAZHKUGXFAM-UHFFFAOYSA-N 490.559 3.376 0 40 JGAB CCc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)cnc32)cc1 16843405 BEGUVTGLVXYGJM-UHFFFAOYSA-N 478.310 3.400 0 40 JGAB COc1ccc(Br)cc1/C=C/C(=O)O[C@H](C)C(=O)Nc1sccc1C(N)=O 16869938 WIRRXWCHAMDILL-QLCVYAKKSA-N 453.314 3.202 0 40 JGAB Cc1ccc2c(c1)C[C@]1(CN2C)C(=O)N=C(O)N(c2ccc(I)cc2)C1=O 17209385 XZPDIYVXBFJDPF-FQEVSTJZSA-N 475.286 3.066 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)CC1 17297133 XAAFMKZAZSZOAD-UHFFFAOYSA-N 491.573 3.260 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1 19860052 JCARMXVSNOUDQX-INIZCTEOSA-N 450.944 3.307 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)n1 20042783 KJYWOLBDVJQXOT-UHFFFAOYSA-N 477.340 3.366 0 40 JGAB Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 20623238 ZBHYEEZOKWCGCS-UHFFFAOYSA-N 481.593 3.310 0 40 JGAB COc1ccc(N2C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc3S2(=O)=O)cc1OC 21657799 IHOQQRMSSDSKCH-UHFFFAOYSA-N 495.557 3.198 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(CCOc2ccccc2)CC1 23845033 FKAUMQKOIWBKPF-UHFFFAOYSA-N 471.623 3.088 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 23989416 JTRJDCHLUXLBJZ-UHFFFAOYSA-N 496.614 3.341 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)CC2CCCCC2)sc(C(=O)OCCOC)c1C 24984714 FACCHURVYCLNCD-UHFFFAOYSA-N 454.589 3.487 0 40 JGAB COc1ccc(-c2noc(CCCCCNC(=O)CN3C(=O)[C@H](C)Oc4ccccc43)n2)cc1 26075260 MKDMDSSSWOXWDL-KRWDZBQOSA-N 464.522 3.388 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccco4)C3)cc2)C1 32901377 IDEMSHFTLRBZAA-CEXWTWQISA-N 473.595 3.437 0 40 JGAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 34389256 DPWAJXDWGSQAJN-YQYRJILISA-N 472.328 3.433 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)CC1 36386395 DEPUNYFMPOYTOU-UHFFFAOYSA-N 471.001 3.250 0 40 JGAB CCc1nc2nc3ccn(CCCN4CCOCC4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1 38828905 MUTXNBSTNFIEEF-UHFFFAOYSA-N 452.946 3.044 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(Cl)c2)c1=O)Nc1ccc(Br)cc1 40478050 RGEJZBSJMROAFS-UHFFFAOYSA-N 473.718 3.091 0 40 JGAB CCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 44902981 RJQHLZSDHAOTGG-OAHLLOKOSA-N 452.960 3.251 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)CC1 62462701 DZDJVSVMIJAPCL-KRWDZBQOSA-N 488.610 3.126 0 40 JGAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cc3cc4c(cc3[nH]c2=O)OCCO4)CCO1 96117480 XZERLLXXMSJKRN-XCLFUZPHSA-N 498.561 3.106 0 40 JGAB COc1ccc(CN2[C@]3(CCN(C(=O)NC4CCCC4)C3)c3ccccc3S2(=O)=O)cc1 96143232 JBSFMXUGJLVSJM-DEOSSOPVSA-N 455.580 3.453 0 40 JGAB O=C(CNC[C@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)CNC[C@H]3CCCO3)cc2)cc1 96305846 BXXBINRTRSALLH-CLJLJLNGSA-N 481.593 3.066 0 40 JGAB COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 100749823 WNUPRTGQRHBXBU-FWDUKEBRSA-N 457.482 3.292 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C1CCCCC1 100819996 KXYUFZAEVCHXCQ-IEBWSBKVSA-N 455.580 3.175 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(Cl)cc1 138510389 KEQKDYGBGNNGSD-GFCCVEGCSA-N 484.723 3.322 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223361984 KNYIWFCKMQSREM-ZRGWGRIASA-N 480.392 3.188 0 40 JGAB CCNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1OC 223598284 YLIMIEUXVRBIQH-UHFFFAOYSA-N 472.567 3.271 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223857397 PQOOEUIQUPLGOI-LJQANCHMSA-N 477.602 3.152 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 224562371 MTJNWQWGYQGJTJ-UHFFFAOYSA-N 485.650 3.322 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)ccc21 225127652 GQLFXUUZRPHWAW-AWEZNQCLSA-N 463.556 3.261 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)s2)cc1 225249140 NUFRFVQXZOGUPS-NSHDSACASA-N 468.507 3.285 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 225424649 DMLAHXBITYKSLS-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1C 226065433 QYVWBWIQMCLWTG-UHFFFAOYSA-N 487.622 3.208 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccc(F)cc3F)CC[C@@H]2Oc2ccccc2)CC1 257224219 FAUMZADPZJGWKX-MBSDFSHPSA-N 457.521 3.039 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4n3)C2)c1 257299035 ROKMZCSLVGUYCA-IBGZPJMESA-N 461.522 3.244 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCC2(CC1)CO[C@@H](Cc1ccccn1)C2 257334084 YELJMQCVLJGMIP-NRFANRHFSA-N 453.558 3.298 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 260880368 IIQGABOLBUWNSI-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260953248 ZOWCIUKETXQXFS-DNVCBOLYSA-N 487.043 3.474 0 40 JGAB CCCc1ccc(C(=O)N2CC[C@H]3Cn4c(nn(CC5CCCCC5)c(=O)c4=O)[C@@H]3C2)cc1 306139931 UEIUBWAOOBAVFL-FCHUYYIVSA-N 450.583 3.197 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408564092 XPKIROLQBIHBFX-CQSZACIVSA-N 466.943 3.175 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1 408589304 DZQCPZTVWVENQJ-JHEAYKPVSA-N 497.661 3.262 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408642109 NTXUZLLKZJBZOZ-ONGXBYRLSA-N 450.466 3.464 0 40 JGAB CCOc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408671474 YFNXUGRWOFFBSD-PCNTZYQVSA-N 462.502 3.416 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408713030 HEJHGXWUDUZIHN-UHFFFAOYSA-N 489.903 3.398 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Cl)c1 409380679 ATSJGQRDILCBCX-UHFFFAOYSA-N 486.421 3.408 0 40 JGAB O=S1(=O)C[C@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575423017 NJKLKSBDFCNFDC-GOTSBHOMSA-N 463.621 3.083 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3ncccc3C)CCOc3ccccc3C(=O)N[C@H]2C1 2037978515 ZTVPUVYCXBYPAI-RDGATRHJSA-N 464.610 3.422 0 40 JGAB Cc1cc(S(=O)(=O)N2CCC[C@]3(CCCN(CC(=O)N4CCCC4)C3)C2)c(C)cc1Cl 2056224323 XJASJOJXANARPU-QHCPKHFHSA-N 468.063 3.446 0 40 JGAB Cc1cc(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 2136503 LFNUYLOZKUHFIC-OAQYLSRUSA-N 490.512 3.358 0 40 JGAB biogenic COC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 2371106 HOIHSCLWVUBNFU-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2630450 OHMYZIXXEQATMI-UHFFFAOYSA-N 457.474 3.045 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nnc(C)s1 6878500 YXXGBPLJVGDXKI-UHFFFAOYSA-N 451.965 3.023 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4F)ccc(=O)n2C3)cc1 8300308 GKXVUXATROHXOP-ZWKOTPCHSA-N 481.549 3.421 0 40 JGAB biogenic,in-vitro COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(Br)cc1)c1nc2ccc(Cl)cc2nc1O 8653479 AVPUTFDJZWJUFA-CQSZACIVSA-N 478.686 3.216 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(-c3nnc4n3CCCCC4)c1)C2=O 8862349 MRAILTBBXRBGIO-FYSMJZIKSA-N 450.543 3.111 0 40 JGAB CC(=O)CCC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1 9119419 LBTJZSQVKOQVOF-UHFFFAOYSA-N 465.959 3.285 0 40 JGAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NC3CCCCC3)nnc12 9157315 RRZJORHIDDTUJF-UHFFFAOYSA-N 456.572 3.095 0 40 JGAB COc1ccc(OC)c(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)c1 9194664 BBQHIPCKANLHRG-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB CCn1c(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9198213 DAJNAMMXSNETJW-ZDUSSCGKSA-N 482.657 3.041 0 40 JGAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)NN1C(=O)NC2(CCCCC2)C1=O 9222771 BRESGCVDBRXPEF-UHFFFAOYSA-N 453.568 3.129 0 40 JGAB Cc1cc(=O)c(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)nn1-c1ccccc1F 9313797 ZZHVXHXYSMVXMY-UHFFFAOYSA-N 455.921 3.338 0 40 JGAB COc1cc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 9459014 CBBOUIXHCMKMSE-KRWDZBQOSA-N 453.944 3.195 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc2c(c1)OCCO2 9613013 XAIIBCLKTVMRIG-UHFFFAOYSA-N 474.469 3.169 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1 9671009 JOCFCENINPOXRM-DEOSSOPVSA-N 469.538 3.073 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 9744681 OUHFUZFWRYVINC-FQEVSTJZSA-N 478.014 3.014 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 9779436 LKJFHBZGCQEZLF-UHFFFAOYSA-N 486.638 3.406 0 40 JGAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@@H]32)cc1Cl 9837336 ZEHUSZRVNVBJSK-WOJBJXKFSA-N 455.902 3.404 0 40 JGAB O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9882802 LYHAKSJGSIHYND-UHFFFAOYSA-N 453.358 3.068 0 40 JGAB CCOC(=O)c1cc(NC(=O)COc2ccc(Br)cc2)ccc1N1CCOCC1 9892705 WYSIEKLVIWROOJ-UHFFFAOYSA-N 463.328 3.480 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1C)c1ccc(Cl)cc12 10335709 UBMFFVQFCHNXPX-QFIPXVFZSA-N 472.954 3.229 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1cccs1 10680082 HYOBVKVHHRERFG-UHFFFAOYSA-N 455.410 3.187 0 40 JGAB Cn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(-c3cccc(Cl)c3)nc2n(C)c1=O 12140405 CHONUWDCWLOGEW-UHFFFAOYSA-N 493.976 3.029 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCc1ccc2c(c1)OCO2 12140774 LJJCSFJEWHCRBT-UHFFFAOYSA-N 487.443 3.083 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1 12539843 JJPLIXIACBFLQZ-GOSISDBHSA-N 471.579 3.252 0 40 JGAB CC(C)(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCOCC1 12585437 BCFFFFUSEAYBDN-UHFFFAOYSA-N 496.427 3.091 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(CCC2=CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12642714 GYMWDJYBJPFFMC-HKVSAHRDSA-N 497.661 3.320 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1 12770794 IGBSIGHVKDRQPI-JOCHJYFZSA-N 458.580 3.468 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12790412 FZRNLQZXGCJJJI-UHFFFAOYSA-N 453.804 3.295 0 40 JGAB NC(=O)CSc1ccccc1C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 12806144 CNYCRLWUDCXTKA-UHFFFAOYSA-N 473.598 3.381 0 40 JGAB O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12921322 OJQCWAMQJNWYFP-QFIPXVFZSA-N 470.953 3.336 0 40 JGAB O=C(COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)Nc1ccc2c(c1)OCCO2 13129550 JKMPAYXAEKTADT-UHFFFAOYSA-N 472.453 3.050 0 40 JGAB CCCNC(=O)[C@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1 14068685 AYMCCJNGXWSAHA-XMMPIXPASA-N 455.518 3.414 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 16189397 NOWXDTDPKURKTN-UHFFFAOYSA-N 479.602 3.151 0 40 JGAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 16587727 YKNMQFHJGZPYFE-UHFFFAOYSA-N 487.803 3.476 0 40 JGAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1ccc(Cl)cc1 19925890 LRPCVAFATSSNMS-UHFFFAOYSA-N 450.973 3.410 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3nc(-c4cccs4)no3)C2)cc1 22256337 GAFWVDIEVGBHGV-INIZCTEOSA-N 460.581 3.166 0 40 JGAB CCCn1c(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23968105 WBAYGEMGZBBRHL-UHFFFAOYSA-N 496.637 3.177 0 40 JGAB Cc1cc(=O)c(C(=O)NCc2ccnc(N3CCCC3)c2)nn1-c1ccccc1C(F)(F)F 29556625 LDLINNIELFJWFC-UHFFFAOYSA-N 457.456 3.485 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)NCc2ccccc2CN(C)C)c(Br)c1 29964477 IUASXRWOPHNLBA-UHFFFAOYSA-N 455.374 3.166 0 40 JGAB CC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4nc5ccccc5nc4C)CC3)c2c1 32092130 SISLJLFOPIQCSS-HSZRJFAPSA-N 458.522 3.326 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)O 32117139 SOBQDWLROZXWSA-SGEFVQMOSA-N 474.466 3.361 0 40 JGAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2)CC1 32125399 PIQONZMFPQMXHI-UHFFFAOYSA-N 468.604 3.048 0 40 JGAB C[C@H](OC[C@H](O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 32900877 UJELUNAGJVLWIQ-LAUBAEHRSA-N 453.004 3.221 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 33863385 NGHLTPHYHYOPEF-UHFFFAOYSA-N 472.494 3.455 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1cccc2ccccc12 34892433 IOQDICUYVVIUAJ-KRWDZBQOSA-N 470.620 3.290 0 40 JGAB O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)N1CCN(c2ccccc2)CC1 38172589 KDEGVIYSHIMZTD-UHFFFAOYSA-N 474.384 3.381 0 40 JGAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)c(OC)c2)cc1Cl 40158771 YHRASTQXPXXQOU-UHFFFAOYSA-N 495.923 3.022 0 40 JGAB C[C@H]1CN([C@@H](CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2c(F)cccc2Cl)CCO1 48287685 MKJJFCWHOKJCTK-KKSFZXQISA-N 496.004 3.346 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c(OC)c1 57493280 OPCLPZYLCOEEFY-UHFFFAOYSA-N 469.494 3.317 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)c(Br)c1 67235413 XSFOHMTYXJPOIU-UHFFFAOYSA-N 481.350 3.415 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)cc2)cc1 78477854 VSHUYISAUILASO-MZNJEOGPSA-N 484.578 3.235 0 40 JGAB CC(C)C[C@H](NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)c1nnc2ccccn12 96114735 PGNVCIFKNWZEQO-INIZCTEOSA-N 452.511 3.461 0 40 JGAB biogenic CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)CC1 100761884 JVIPHQOMYSTEIN-SXLOBPIMSA-N 481.634 3.172 0 40 JGAB O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820024 ATYZOYNAVOEBRG-SFTDATJTSA-N 477.586 3.228 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCOc4ccccc43)C2)cc1Cl 222535525 ORIPXAOXMMQNKW-OAHLLOKOSA-N 450.944 3.175 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 223002942 XCQGVMHTZKOFSG-LJQANCHMSA-N 486.634 3.405 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223031716 VXCRMUUIMQFFTE-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223409570 BTHXTOOPKHYEAA-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 224086942 WAUKPFZOMRJCEB-FQEVSTJZSA-N 481.618 3.056 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224308972 WDLCMAMXECWRMJ-HXUWFJFHSA-N 491.629 3.416 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)cc2)cc1OC 224395609 LACWUKUKFDGTHJ-UHFFFAOYSA-N 473.016 3.027 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224528440 XZKZEMRCOCIPIX-QFIPXVFZSA-N 459.612 3.032 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224679104 PKMPPPDQUZMSDW-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225021695 SDDIQAFRSWPFFY-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225555378 NNXOWQLBDITOIW-RUZDIDTESA-N 493.629 3.147 0 40 JGAB COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc(OC)c1OC 225919789 AIPDLFRIFNILCF-FQEVSTJZSA-N 490.622 3.389 0 40 JGAB Cc1cc(O[C@@H]2C[C@@H](NC(=O)CCC(=O)O)[C@H](N3CCc4ccccc4C3)[C@H]2O)cc(C(C)C)c1 257213535 CHZJKBHQGSSBSJ-ZBVBGGFBSA-N 480.605 3.407 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2cn(C)cn2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257277241 NXAFQWMMFHUDKQ-LGKPFJOYSA-N 488.510 3.250 0 40 JGAB Cn1nc(C(=O)N2CCC3(CC2)CO[C@@H]([C@@]2(C)CC[C@H](O)C(C)(C)O2)C3)cc1C(F)(F)F 257327871 XDCSRJWBZGOBET-SQGPQFPESA-N 459.509 3.159 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 408549616 VSZMQSWYWLTSGQ-LZYBPNLTSA-N 493.285 3.242 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408653550 ILQNLNWTTZRTHU-CQSZACIVSA-N 478.332 3.285 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409060713 UIDMFHDYORMPDN-YZJHEVQWSA-O 474.537 3.119 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(C)cc2)n1C 409340435 XCJASQADZSCGOE-UHFFFAOYSA-N 459.959 3.446 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409357152 JDHLMQNVXVITJP-UHFFFAOYSA-N 467.551 3.305 0 40 JGAB O=C1CC[C@@H](C(=O)NCc2cc(F)cc(F)c2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643570997 QILAUFBCMMHSOE-FQEVSTJZSA-N 493.938 3.492 0 40 JGAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 2619947 OWJXXAMSTVSZRV-FQEVSTJZSA-N 450.278 3.170 0 40 JGAB O=C(Nc1ccc(F)c(F)c1F)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207403 YNAUATYQPPLXSI-UHFFFAOYSA-N 456.471 3.148 0 40 JGAB COc1ccccc1/C=C(/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1 3253237 PVMBNKSCIOHELP-RELWKKBWSA-N 474.513 3.357 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1OC 3359882 CMCMCBICIPETEI-UHFFFAOYSA-N 466.490 3.428 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(OC)cc1 6631665 XRSNSOJWFLXJOV-FQEVSTJZSA-N 468.533 3.214 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(OC)cc1 6905437 FAVSDKGZPHVVQZ-UHFFFAOYSA-N 458.540 3.348 0 40 JGAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)O[C@H](C)C2)s1 8912473 NHHDYCJDOOZVBG-HUUCEWRRSA-N 458.627 3.082 0 40 JGAB O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9180259 CRYJZLXGNXZZLB-UHFFFAOYSA-N 462.546 3.260 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nnc2-c2ccncc2)cc1 9204771 YXQXFMAKRZDAJH-HXUWFJFHSA-N 489.557 3.386 0 40 JGAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9336679 CKJXASMYMYJGGM-UHFFFAOYSA-N 487.585 3.222 0 40 JGAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1[nH]nc2c1CCC2 9448292 CGKRHCLYJIHBJW-UHFFFAOYSA-N 457.869 3.274 0 40 JGAB CC(C)Cn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1 9567173 IBSHDHULDCTWER-UHFFFAOYSA-N 467.473 3.458 0 40 JGAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9602275 KEORNIQHEDLSOE-IBGZPJMESA-N 488.610 3.105 0 40 JGAB O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9616219 AWNMBUZVVPZHKA-UHFFFAOYSA-N 454.552 3.257 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2n[nH]c(=O)n2C[C@H]2CCCO2)cc1 9691893 SVYFQZRMRRFPOX-IRLDBZIGSA-N 493.589 3.229 0 40 JGAB C[C@@H]1CCCC[C@H]1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9713808 YFAAWDONRJAGLY-WIYYLYMNSA-N 463.582 3.218 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)c(F)c1 9780844 NJCQKWXYZXIQQF-UHFFFAOYSA-N 479.961 3.085 0 40 JGAB COc1ccc(Br)c(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 9853559 DVOPKIICOUQABE-UHFFFAOYSA-N 459.387 3.102 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 9866533 ZESORUVIGNCPMK-QPPBQGQZSA-N 481.505 3.289 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 9906209 GMCMGTLGKNAOMY-UHFFFAOYSA-N 481.574 3.072 0 40 JGAB COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC#N 10131147 KSLPPTZXGMGCGH-OQLLNIDSSA-N 472.320 3.191 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 11769895 ORXZUBKBZYKAOR-UHFFFAOYSA-N 462.432 3.175 0 40 JGAB Cc1sc(NC(=S)NC(=O)c2ccccc2I)c(C(N)=O)c1C 12284886 BWEKSMZGDRTHIW-UHFFFAOYSA-N 459.334 3.195 0 40 JGAB COc1ccc(N2C(=O)C[C@H](Nc3cccc(S(=O)(=O)Nc4ccccc4OC)c3)C2=O)cc1 12605083 SVCIWCWLKKKTAW-NRFANRHFSA-N 481.530 3.249 0 40 JGAB C[C@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)C(=O)Nc1ccc(C(C)(C)C)cc1 12727365 AYEAEFNYMWDVLD-XOBRGWDASA-N 454.502 3.114 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 12745897 WORJIUUOCNHCBC-RTWAWAEBSA-N 494.617 3.024 0 40 JGAB COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(C)C 12774092 JMBHECGZXIDENW-NRFANRHFSA-N 480.030 3.168 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 12795422 YMSZXNGCOJFSKU-MRXNPFEDSA-N 455.319 3.031 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12795718 WDWKGRRMIGZREQ-BOPFTXTBSA-N 461.902 3.062 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@@H](c1ccccc1)c1cccs1 12909590 ZKJWVQDBXWAMIW-KUHUBIRLSA-N 463.606 3.106 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12976994 BKMHFGYTCNEAIE-QGZVFWFLSA-N 466.003 3.132 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(F)cc4s3)CC2=O)cc1 13040901 XSZYRWJELJTAIX-AWEZNQCLSA-N 490.582 3.458 0 40 JGAB Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c1 13129189 NTMCZTKQIBCYDM-UHFFFAOYSA-N 456.612 3.174 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13505636 YZGINSORBHXEBF-JOCHJYFZSA-N 472.611 3.445 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccc(OCC(N)=O)cc1)N(Cc1cccs1)C(=O)c1ccncc1 13513003 GRTISXVLPZEQBB-JOCHJYFZSA-N 480.590 3.306 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc3ccccc3nc2C2=NC(=O)[C@](C)(C(C)C)N2)CC1 13690771 ZERWHQYLBZRPAO-NDEPHWFRSA-N 485.588 3.497 0 40 JGAB COc1cc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)c(OC)cc1Cl 13729252 OEAPRGXEVXNVRR-GFCCVEGCSA-N 453.948 3.044 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(Cc2cccs2)CC1 14094965 OCRAKQNBMWIVID-UHFFFAOYSA-N 481.643 3.453 0 40 JGAB CCOc1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1S(=O)(=O)N(CC)CC 14221451 UTTURYNCAQNDNQ-UHFFFAOYSA-N 458.466 3.316 0 40 JGAB Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1CCCN1CCCC1=O 19899376 QJPANQPFQBDLEF-UHFFFAOYSA-N 456.546 3.323 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 20107775 LVZMGEPYSIVBSN-AWEZNQCLSA-N 455.374 3.491 0 40 JGAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1CN1CCOCC1 21935107 GLMZXWMRWGUDMQ-BTUURDQESA-N 467.654 3.492 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(Br)cc4)CC3)n2)cc1 22603945 DOZZAKLIKRJOQU-UHFFFAOYSA-N 487.354 3.231 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)sc2c1CC[C@H](C)C2 23077251 HFHIVQGTWHULGJ-LBPRGKRZSA-N 469.519 3.082 0 40 JGAB CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2O)ccc1OCc1cccnc1 23111478 DHCMTJBIJSYKFQ-UHFFFAOYSA-N 471.535 3.268 0 40 JGAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccco3)Cc3cccs3)cc2)CC1 24460276 RMJWCQPJWXTGTC-UHFFFAOYSA-N 487.603 3.037 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4c(-c5ccccc5)csc4n3)CC2)cc1 30539404 WZFRSGAYXYFIAQ-UHFFFAOYSA-N 480.615 3.238 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 31004531 NOJKGNDPQHTPCF-UHFFFAOYSA-N 478.496 3.346 0 40 JGAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCN3CCOCC3)nn1-c1ccc(C)cc1)C2 31809835 CCHCWSUNIFCSDT-UHFFFAOYSA-N 476.577 3.221 0 40 JGAB COc1cc(-c2oc3cc(OC(C)=O)c(OC)c(OC(C)=O)c3c(=O)c2OC)ccc1OC(C)=O 32292967 DGHDHYGZDLRGBT-UHFFFAOYSA-N 486.429 3.262 0 40 JGAB biogenic Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325726 JPVSKDDUXVFIKV-DEOSSOPVSA-N 492.645 3.485 0 40 JGAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Cl)c1OCC(=O)OC 33389565 ROLAQPYFVCOYNA-VGOFMYFVSA-N 462.842 3.386 0 40 JGAB Cc1nc(-c2cccc(NC(=O)CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)cs1 34887534 ZYMXMXNMNSCDOO-UHFFFAOYSA-N 470.620 3.205 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)c1 38487207 QFGVOUFXLHGPHV-UHFFFAOYSA-N 484.516 3.243 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(c2ccccc2)CC1 44850533 VXQFSXJVTHPZCT-HSZRJFAPSA-N 455.624 3.010 0 40 JGAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 44947292 WNOBQQAULSZWMV-VWLOTQADSA-N 488.569 3.453 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3[nH]ncc3c2=O)cc1 51316451 WDLRSNMLTHHLFW-UHFFFAOYSA-N 481.534 3.256 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414758 CGLVELVOMSJOCY-VWLOTQADSA-N 478.593 3.305 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415843 WNHZXNSAJBZGGJ-DEOSSOPVSA-N 464.566 3.079 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204900 QHIKMHPUQLKDGE-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB CCC1=C(C)CN(C(=O)NCCc2ccccc2S(=O)(=O)/N=C(\O)NC2CCC(C)CC2)C1=O 67665080 RNGYXSAHBVNLEG-UHFFFAOYSA-N 490.626 3.278 0 40 JGAB in-vitro COCCn1nc([C@H]2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)n(C2CC2)c1=O 77151239 INRIMAPOHVNTDZ-AWEZNQCLSA-N 453.465 3.456 0 40 JGAB COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O 96115565 KZVJDQSDEKWRHT-INIZCTEOSA-N 487.464 3.479 0 40 JGAB biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O 96231919 AHRNGRNDYMZCLU-LJQANCHMSA-N 462.506 3.097 0 40 JGAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC 96336069 JWIXNXQCQKYGCT-XUZZJYLKSA-N 495.484 3.277 0 40 JGAB O=C(O)/C(=C/c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)s1 96766889 PYFRPWWQBRMQTL-SDNWHVSQSA-N 458.355 3.157 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccc(Cl)cc5)CC4)c3CO2)cc1 97943601 FMGVGUXMEQVDPZ-QFIPXVFZSA-N 479.968 3.039 0 40 JGAB O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31 100902065 MATJXMNZTLPUPO-PNXPOELLSA-N 490.990 3.038 0 40 JGAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1cccc(Cl)c1 101174256 AFVZHROLHVIVNJ-HOTGVXAUSA-N 462.691 3.034 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222507459 KBCGDHZHRUCBCS-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1cnc2sccn2c1=O 223034941 WJVSWRCPYZRLAV-UHFFFAOYSA-N 486.962 3.413 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223655491 OPEZAJIEUWTVJK-GOSISDBHSA-N 480.030 3.276 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(=O)(=O)N(C)C)c1 223701736 PMADLEPDKAFBTR-UHFFFAOYSA-N 461.628 3.409 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223812380 MLHRUXOVAURBSG-OAQYLSRUSA-N 495.592 3.455 0 40 JGAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCc1ccc(F)cc1 223987259 IZWKCSXEBVKVPE-UHFFFAOYSA-N 470.522 3.151 0 40 JGAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C 223996640 PAICQHXNCNJQPY-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCC3(c4ccccc4)CCOCC3)s2)cc1 224277036 MPWOSRJDOQYFBY-UHFFFAOYSA-N 472.592 3.126 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224369382 GOEHGLPNUHRSAX-FQEVSTJZSA-N 498.020 3.497 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224827337 STRWNWZRBDWDHR-IBGZPJMESA-N 489.613 3.458 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224857579 XKAVVZDAYFVBAL-LJQANCHMSA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225050056 IERBSCCFZJVXSF-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB COc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1 225556228 QYJYSJDTBOPAER-MRXNPFEDSA-N 490.969 3.116 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225587391 FQQZXXSQMDDBOA-SFHVURJKSA-N 495.592 3.453 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C1=O 408549690 XBQBARUCIVZADJ-LICLKQGHSA-N 459.296 3.402 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 408594967 RMGCQHMUCTXKFX-DEOSSOPVSA-N 493.629 3.242 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408660331 NTJMGTYHPIRRFJ-ZCVTWQBDSA-N 462.502 3.416 0 40 JGAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)N[C@@H](C)c4ccccc4)cc3)C(=O)[C@@H]12 408670013 WWBJLYBZVBRJNV-JHEYRKGASA-N 458.514 3.422 0 40 JGAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1 409155593 LUQGTDUYECNTIU-VCHYOVAHSA-N 468.560 3.274 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)cc1 409410466 NDMMFWXBXNZLOW-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931305 QXIHUBWNLRPDRU-QGZVFWFLSA-N 497.646 3.337 0 40 JGAB Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)c(=O)c2c1C 1328702 MKYVUVYFYJJXPX-UHFFFAOYSA-N 458.609 3.224 0 40 JGAB c1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1337551 KFMDBSVVLHQBLR-XMMPIXPASA-N 474.590 3.419 0 40 JGAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 1470133 KBSZEXJZVGXWIK-UHFFFAOYSA-N 459.549 3.092 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 2189627 QJAUMNBTIWTKAH-LJJBLSSYSA-N 478.570 3.291 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)Nc4cccc5ccccc45)CC3)nc21 2284245 SNCBZXLZIAPUMY-UHFFFAOYSA-N 472.505 3.017 0 40 JGAB CCOC(=O)c1cn(-c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(F)c(F)c(F)cc2c1=O 2292285 XBRHASCAEHPPLP-UHFFFAOYSA-N 457.408 3.383 0 40 JGAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 2629732 LVXRCFCCBLNGNU-UHFFFAOYSA-N 465.575 3.136 0 40 JGAB COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)cc1OC 2965435 WBINCQYJINIQDT-QFIPXVFZSA-N 480.590 3.410 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1nc(-c2ccccc2)cs1 3221033 HQEKUFOBHFACMW-UHFFFAOYSA-N 471.560 3.390 0 40 JGAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl 3432447 WKUDJUZAORNBFR-UHFFFAOYSA-N 458.945 3.176 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 6283153 KVSSSNVVAGMSOO-OSPHWJPCSA-N 474.565 3.401 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 6283172 PYZGXJRJLBQFEV-OSPHWJPCSA-N 474.565 3.401 0 40 JGAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3OC)c(=O)[nH]c2cc1OC 6304967 AWKGTBBCKDZZRQ-SFHVURJKSA-N 452.507 3.375 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccccc1Cc1ccccc1 8924255 NLGJKDNNGUWDHE-QHCPKHFHSA-N 481.618 3.488 0 40 JGAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(Cl)cc2)cc(OC)c1OC 9252704 OCVYSTAWBMSUSU-UXHICEINSA-N 484.940 3.290 0 40 JGAB O=C(NCCCn1ccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 9410901 YWYSDEFRXHIOIR-KDOFPFPSSA-N 462.432 3.289 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(Cc4ccccc4)s3)c2)C[C@@H](C)O1 9415945 MZXVUUIEJCJZIL-HZPDHXFCSA-N 472.592 3.179 0 40 JGAB CSc1nc2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2s1 9491504 VRNBBYMSXOPYCA-UHFFFAOYSA-N 467.569 3.431 0 40 JGAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@@H]3c3cccs3)cc2)c1 9580135 BOXIENCTEBTVBX-HXUWFJFHSA-N 484.603 3.423 0 40 JGAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9634560 VBBCICZJEZZYEP-ZBWUASRJSA-N 481.492 3.478 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2cc3c(F)cccc3s2)c(=O)[nH]c1=O 9671332 RSKHEAUHINZQFL-UHFFFAOYSA-N 490.557 3.119 0 40 JGAB CCn1c(CCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)nc2cc(S(N)(=O)=O)ccc21 9672138 SJIJXDAPIXQLNI-UHFFFAOYSA-N 494.621 3.097 0 40 JGAB COc1ccc(-c2cc3ncn(CC(=O)N(C)C[C@@H]4COc5ccccc5O4)c(=O)c3s2)cc1 9690164 XXOYLKMJUARNBH-GOSISDBHSA-N 477.542 3.432 0 40 JGAB O=C(NCc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739481 NSDGVCHDEONUPC-UHFFFAOYSA-N 473.551 3.284 0 40 JGAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C[C@H]1CCS(=O)(=O)C1 9763854 TURGENBWAZQRDT-MRXNPFEDSA-N 460.552 3.500 0 40 JGAB Cc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)s1 9871041 SUOYQFKTEJBYDQ-UHFFFAOYSA-N 465.578 3.102 0 40 JGAB O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)Nc1nnc(-c2ccccc2)o1 9962030 PTHQTSDHSJRXIA-UHFFFAOYSA-N 451.435 3.043 0 40 JGAB O=C(CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 11758554 HAUFKXZVCCNHKJ-UHFFFAOYSA-N 454.899 3.383 0 40 JGAB CSc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(N)c1-c1nc(-c2ccccc2)no1 12415738 HMRMUJXIMMKDQS-UHFFFAOYSA-N 464.507 3.314 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccc2c(c1)OCO2 12468804 RRVCPRSDQQGAKC-MLPAPPSSSA-N 498.254 3.288 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 12688862 VEAGVXNXYQWKJO-JOCHJYFZSA-N 491.613 3.451 0 40 JGAB COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 12818654 GEQMUPMXBLZMQK-UHFFFAOYSA-N 487.965 3.447 0 40 JGAB Cc1nc(CN2CCN(C(=O)c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)CC2)cs1 12871440 AHIMALYESBKKBY-UHFFFAOYSA-N 474.583 3.349 0 40 JGAB O=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 12931961 DELVLRRGVIFLAI-MRXNPFEDSA-N 486.040 3.174 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)O[C@H](C)C2 12997056 AKFLYLOWXGGIIQ-SNVBAGLBSA-N 459.351 3.293 0 40 JGAB C[C@H]1CCC[C@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@@H]1C 13042324 CWTPECPEFQSBQW-YRNRMSPPSA-N 471.019 3.225 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 13055697 XCDWVNDJZHDVSH-MRXNPFEDSA-N 481.530 3.079 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)[C@@H]1C 13109434 CSKRJGSYGDPELI-CLCXKQKWSA-N 455.532 3.162 0 40 JGAB C[C@H](C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13119958 LYZYBBKEXHHTRZ-CQSZACIVSA-N 459.465 3.178 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1 13141206 ZHSRQXRWNWIJSE-UHFFFAOYSA-N 484.958 3.473 0 40 JGAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495721 BSKUUBNHJXMCFC-PZJWPPBQSA-N 492.536 3.169 0 40 JGAB CCN1C(=O)/C(=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)c2cc(Br)ccc21 13757631 OXMVXRGIXSNIRQ-MSUUIHNZSA-N 467.348 3.173 0 40 JGAB O=C(NCc1nnc2ccccn12)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14241668 HEXDZDXLUJUKDP-UHFFFAOYSA-N 459.890 3.253 0 40 JGAB O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 14913809 TUKQUEPQRKTLOW-UHFFFAOYSA-N 452.376 3.269 0 40 JGAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N(C)c1ccccc1 15019633 DJHGRQZRBNTIMG-UHFFFAOYSA-N 473.624 3.328 0 40 JGAB CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2CCc2ccc(OC)c(OC)c2)cc1 15307384 YOUWYFIXEYPLMV-QPLCGJKRSA-N 498.557 3.365 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 16713728 LKCIRTOFORIBLD-QFVBLGFASA-N 494.638 3.455 0 40 JGAB CCCc1nnc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)cc2)s1 17044157 GLNWWVWOOSTNMY-IBGZPJMESA-N 472.592 3.254 0 40 JGAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1 19356325 OGJXJMXTCKGSEL-UHFFFAOYSA-N 463.437 3.224 0 40 JGAB O=C(NCCN1CCOCC1)C1CCN(C(=O)c2csc(Nc3cccc4ccccc34)n2)CC1 19809577 OKTVRIHQYNYOBG-UHFFFAOYSA-N 493.633 3.341 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@@H](C)c1ccc(Br)cc1 20022230 ROTUXANUARORMK-INIZCTEOSA-N 497.411 3.035 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20455257 TZJWLMZLQHPMPZ-HSZRJFAPSA-N 466.607 3.163 0 40 JGAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 22247049 RWZSAEURGXSFKH-DEOSSOPVSA-N 467.566 3.064 0 40 JGAB CCCCn1c(CN2CCN(Cc3nc4ccccc4s3)CC2)nc2cc(S(N)(=O)=O)ccc21 22809256 DDDMDJGELNQDEK-UHFFFAOYSA-N 498.678 3.411 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCCN([C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 22913153 WTNOVTCSSXEDOL-KDURUIRLSA-N 478.593 3.454 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccnc1-n1cccn1 23177327 CXWDFKVUQOMMKC-UHFFFAOYSA-N 475.530 3.280 0 40 JGAB CSc1cccc(N2C[C@@H](C(=O)OCCCCN3C(=O)c4ccccc4C3=O)CC2=O)c1 23949962 DMTSLRZKCYBZQU-INIZCTEOSA-N 452.532 3.381 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23967769 LPAFBKFWGUBVSZ-UHFFFAOYSA-N 488.997 3.112 0 40 JGAB COc1cccc(-n2ccnc2SCC(=O)NC[C@H](c2cccs2)N2CCOCC2)c1 29843668 OLEGTTSNTHTGOS-LJQANCHMSA-N 458.609 3.224 0 40 JGAB Cc1cccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)c1 32721570 KIPYDRPFPUOQGE-LJQANCHMSA-N 457.577 3.353 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1 32854667 ZQRFCKXRHUKIBA-UHFFFAOYSA-N 452.488 3.366 0 40 JGAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21 32858312 CREUFPGEMWDDBL-QFIPXVFZSA-N 470.485 3.316 0 40 JGAB COc1cc(-c2noc(CSc3nc4[nH]ncc4c(=O)n3-c3ccccc3)n2)cc(OC)c1OC 33292207 HWUKLXLFZURIBX-UHFFFAOYSA-N 492.517 3.477 0 40 JGAB COc1ccc([C@@H](NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2)cc1 35380344 QUAHUDKQURZANT-MHZLTWQESA-N 493.629 3.048 0 40 JGAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1 35414271 SWHMXYHURQFNPA-SFHVURJKSA-N 469.545 3.485 0 40 JGAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)C1 40388959 BFOWYDHSHJYHMI-PWSUYJOCSA-N 450.326 3.378 0 40 JGAB Cn1cc(C(=O)NCCC2=CCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400542 DXXLOLRTEODRCG-UHFFFAOYSA-N 492.045 3.205 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)C1 56903018 LPMOSMAXCWJLBM-AWEZNQCLSA-N 460.581 3.358 0 40 JGAB COc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(CCc3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 62620718 JYISRZJLUQITTG-JYFHCDHNSA-N 481.549 3.181 0 40 JGAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccccc4F)CC3)c2=O)c1 67218216 DVJGETAVPIYGKM-UHFFFAOYSA-N 492.576 3.319 0 40 JGAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 85867453 MVXDBQDPLKJBNK-QFIPXVFZSA-N 479.537 3.156 0 40 JGAB Cc1nc(-c2coc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3c2=O)cs1 98036548 GOWUQWOFFABPPT-IBGZPJMESA-N 464.499 3.416 0 40 JGAB COCCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 101476915 PHMJDFOIGNOQGN-BURNTYAHSA-N 454.885 3.194 0 40 JGAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 222844977 DUVQCMIQNWMGSQ-FQEVSTJZSA-N 458.002 3.138 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223003364 FXWXQFIWIDEUMV-JOCHJYFZSA-N 473.639 3.438 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223716158 SZKBDORCBYSOOX-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224202832 FEQQTXHBDURFEJ-QHCPKHFHSA-N 473.639 3.267 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224290131 BDPPCJSEMUQODE-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB O=C(COc1ccc(Br)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224390358 WTWUJDHLXCQFAD-UHFFFAOYSA-N 497.411 3.198 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224510581 QXWFWBKNPOZADU-LJQANCHMSA-N 494.057 3.193 0 40 JGAB CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)s1 225015760 HGHUAHZSIJLIHY-UHFFFAOYSA-N 450.517 3.083 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225021732 SDDIQAFRSWPFFY-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1 225093359 XHENQPCFRYZNFG-UHFFFAOYSA-N 452.558 3.374 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccc(C(C)(C)C)cc1 225183230 WONWIYCWXIJBHA-UHFFFAOYSA-N 462.612 3.371 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225188392 LTUVWZPDNMCVTE-JOCHJYFZSA-N 499.633 3.253 0 40 JGAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225277641 IMEVEFVGEUGDLT-CQSZACIVSA-N 453.511 3.144 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1Cl)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225483202 IZZFACXHRIJAJA-SFHVURJKSA-N 480.030 3.356 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1C 225496596 ZGRIBBSCDBNRLV-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB COc1cc(CNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)ccc1OC(C)C 225843162 PYKQYYRDYVVUIN-UHFFFAOYSA-N 454.976 3.214 0 40 JGAB COCCn1cnc2cc(C(=O)N(C)C[C@@]3(O)CCCN(c4cc(C)nc5ccncc45)C3)ccc21 257206462 BDNXSOQBALXCSW-MHZLTWQESA-N 488.592 3.038 0 40 JGAB CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1cc(C(=O)NCCc2ccccc2)ccc1=O 257258522 KUIQYFBPSFLOQC-XMMPIXPASA-N 456.546 3.222 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1C 408556437 COEJQXQNDNBNBC-UHFFFAOYSA-N 462.568 3.450 0 40 JGAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 408703663 WDHBUMJGQWZYBV-UHFFFAOYSA-N 479.624 3.290 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc(I)cc1 408917632 YRSCUEFSZLGTPS-OQLLNIDSSA-N 464.259 3.449 0 40 JGAB CCOCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 409109257 AOAONVNLIBQQRY-UHFFFAOYSA-N 455.374 3.187 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)OCc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409179293 QZIGFNSAQBDFQG-QGZVFWFLSA-N 470.330 3.136 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OCC(=O)O 409231554 LDOUKVBKYGTMJN-OVCLIPMQSA-N 461.268 3.014 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cn(C)cn3)CCO2)C1=O 643555750 DTLQBXMFRAJXRP-AREMUKBSSA-N 468.598 3.065 0 40 JGAB CC(C)Nc1nc(NC(C)C)nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)n1 2334044 KKAQWSHQIHUASB-UHFFFAOYSA-N 457.362 3.393 0 40 JGAB CSCC[C@H](NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)O 2994584 HYVGYNVPDADYCV-UROBUVALSA-N 467.341 3.136 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)c1C 3296306 QUPJIJPSJBUDLC-UHFFFAOYSA-N 450.513 3.459 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3409721 NWIJJIFPFVIFKF-OAHLLOKOSA-N 485.389 3.350 0 40 JGAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 6135588 KBRJGXGFTHIWAV-UHFFFAOYSA-N 467.595 3.465 0 40 JGAB Cc1ccc2nsnc2c1S(=O)(=O)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6410172 MKTAUTZVBBVKJB-UHFFFAOYSA-N 472.592 3.031 0 40 JGAB O=C(CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1 8685462 PFPCMBQPMONEIV-INIZCTEOSA-N 483.537 3.499 0 40 JGAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1 9015518 IYRDXDGYARAESW-GOSISDBHSA-N 459.550 3.440 0 40 JGAB COc1ccccc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)o1 9056222 CXVYGCSPTJDOKN-KRWDZBQOSA-N 473.576 3.053 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c1C 9465974 UARACFIMZGOXJI-PKOBYXMFSA-N 454.523 3.014 0 40 JGAB CCc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 9507614 GQHTYIONRHETJV-UHFFFAOYSA-N 473.576 3.295 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9671759 NYFIOQHNBZEKST-OAQYLSRUSA-N 474.513 3.236 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccccc1OCC 9761821 HUJZEBWOIJQKGX-UHFFFAOYSA-N 471.897 3.479 0 40 JGAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C(C)C)c1 9934237 UBICDTJIOZLNCU-HXUWFJFHSA-N 453.495 3.446 0 40 JGAB COc1ccc(C(=O)NC2CCN(C)CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9968742 QQYHTPLOGRJRAE-UHFFFAOYSA-N 482.400 3.083 0 40 JGAB CCc1ccccc1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974074 OTZNAAUVDIUBPE-UHFFFAOYSA-N 470.526 3.434 0 40 JGAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(N2CCCS2(=O)=O)c1 10422306 ALOGHOXYZUKPRP-UHFFFAOYSA-N 451.552 3.464 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCC(C)C)n2CC(C)C)c1 11717983 DVCVVASHLVRONJ-UHFFFAOYSA-N 481.688 3.496 0 40 JGAB COc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(F)cc3)c2N)cc1Cl 12415319 YYDYUIBHLYQWAI-UHFFFAOYSA-N 484.962 3.460 0 40 JGAB C[C@H](Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 12527744 ORRPJGGMCHXPQB-INIZCTEOSA-N 476.371 3.150 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1 12534061 LOZHBFUIIURLQC-KDURUIRLSA-N 459.587 3.455 0 40 JGAB COCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2sc(C)c(C)c2c1=O 12710864 UMAMRBKRLUPBPQ-UHFFFAOYSA-N 461.565 3.239 0 40 JGAB Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1Br 12787338 WBYYJWNZDQUBPC-UHFFFAOYSA-N 469.357 3.226 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 12882339 MLZGWLQDDLMNDO-GGPKGHCWSA-N 489.613 3.076 0 40 JGAB biogenic C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12916824 GHWATKRMOWFCPD-ZDUSSCGKSA-N 490.383 3.292 0 40 JGAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccccc1 12921334 BREALNBJMPWGSE-UHFFFAOYSA-N 460.412 3.150 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCCc1ccccc1 13501580 FXXBJZQOLPBSRC-UHFFFAOYSA-N 494.573 3.025 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13509075 HECTVXLDJMDFKM-RUZDIDTESA-N 493.514 3.242 0 40 JGAB CC[C@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716754 JIQZSWMEKKEWII-HXUWFJFHSA-N 476.551 3.060 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12 16132882 YTDFFVSENDFKFK-LLVKDONJSA-N 482.509 3.366 0 40 JGAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 18059345 ONFQPBCBGJQEMY-BHFRZYBISA-N 469.516 3.361 0 40 JGAB Cc1ccc2cc(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19825453 RJKXUDFOTBYWFF-UHFFFAOYSA-N 470.664 3.497 0 40 JGAB O=C(c1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 20447974 TZJYDXDQIGDPQY-UHFFFAOYSA-N 467.769 3.450 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cc(=O)oc3cc(C)ccc23)CC1 21182925 JCPLFILOKCNNBP-UHFFFAOYSA-N 499.541 3.032 0 40 JGAB O=C1C[C@@H](C(F)(F)F)N(C(=O)Cn2cnc3ccc(Br)cc3c2=O)c2ccccc2N1 22278457 STASNIYQAMAYLL-INIZCTEOSA-N 495.255 3.465 0 40 JGAB CN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2C1 22698916 OHUJAFHFGBDDRA-UHFFFAOYSA-N 468.604 3.130 0 40 JGAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(Cc3cc(C)on3)CC2)cc1 22789565 ACYFNXBCJLDNHT-SANMLTNESA-N 473.577 3.487 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3Cl)CC2)c1C 22918777 BAPHLIRMJFVSPM-UHFFFAOYSA-N 463.409 3.483 0 40 JGAB O=C(CN1CCN(CCC(=O)Nc2ccc(Br)cc2F)CC1)Nc1cccc(F)c1 22929966 APYNEVXHHODXCI-UHFFFAOYSA-N 481.341 3.312 0 40 JGAB C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)c1ccc(NS(C)(=O)=O)cc1 26572089 HBVUCAFOTAMIGG-GFCCVEGCSA-N 453.900 3.301 0 40 JGAB O=C(NCCCN1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32400896 AQJDKTWQCOOZOR-OAQYLSRUSA-N 476.042 3.305 0 40 JGAB COc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccccc4C)sc3n2)cc1OC 32995954 MTOSCHLNWOAIBR-UHFFFAOYSA-N 451.508 3.465 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cccc(C)c3)C2=O)cc(OC)c1OC 33677436 DPWIPIMCTQHQLE-CPNJWEJPSA-N 456.520 3.487 0 40 JGAB O=C(CSCc1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1)NC12CC3CC(CC(C3)C1)C2 35310820 YOTGFIGNPVQQOO-UHFFFAOYSA-N 482.585 3.433 0 40 JGAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@]2(C(=O)Nc3ccccc32)N2CCC[C@H]2[C@@]12C(=O)Nc1ccccc12 35361861 KLBGMQIBRBPRNW-OMUKXZKBSA-N 493.519 3.430 0 40 JGAB biogenic O=C(CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1)Nc1ccc(OC(F)(F)F)cc1 35388331 HWXVQSPNGFQPSR-UHFFFAOYSA-N 481.446 3.470 0 40 JGAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)Nc4ccccc4F)N=C3O)CCOCC2)cc1 36584414 MZEUDGOZDSQUGW-OAQYLSRUSA-N 469.513 3.426 0 40 JGAB CC(C)Oc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc1 38486676 GUQZTLXKQDNZAU-UHFFFAOYSA-N 461.457 3.061 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3[nH]ncc3c2=O)cc1 51316463 ITFGXUNLLVFRFP-UHFFFAOYSA-N 464.551 3.304 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3Cl)CC1)n2Cc1ccccc1 56952605 DHZGBYSTJUENDW-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 58191737 NPMYSCFJYZUVHY-VXKWHMMOSA-N 461.965 3.423 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 71835121 RFRKYPQMTIBMQJ-QZTJIDSGSA-N 466.925 3.011 0 40 JGAB O=C(NCCNC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1nn(-c2ccccc2)c2c1CCC2 88613756 NSWVHQUUIYOGGP-UHFFFAOYSA-N 480.572 3.195 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 95471427 IPLAZJRLGLZROF-JOCHJYFZSA-N 498.432 3.166 0 40 JGAB COc1cccc(-n2cnc3c2[C@H](c2ccc(OC)c(OCC(N)=O)c2)SCC(O)=N3)c1 95472571 UELNLFRHGIGYGL-NRFANRHFSA-N 454.508 3.178 0 40 JGAB CSCC[C@H]1N[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@H]12 100164637 WVBGGEIQWSZQEL-ZHNFZGJGSA-N 469.994 3.038 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[C@@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O 208597992 FAYBZSOZQDRROT-DZWOVHDNSA-N 497.588 3.231 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223161105 WNIVSKDFRYULRQ-JOCHJYFZSA-N 488.654 3.022 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223188787 HHHRTGCHOPEPDA-OAQYLSRUSA-N 480.030 3.294 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 223539885 SWLMJPIOIRJWPN-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224698775 XTWBPYFHTKGPBI-SFHVURJKSA-N 480.030 3.212 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 224787857 DRWICNPUXWUVRF-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(C)c2)cc1 226065391 GXPYCDHCWBJDJF-UHFFFAOYSA-N 462.568 3.149 0 40 JGAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@H](Cc2cccc3occc23)C1 257334764 YHHLUBSBWFPOPR-OAQYLSRUSA-N 464.562 3.475 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260876962 BQSDIVWMXABKJT-XXBNENTESA-N 491.629 3.477 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260886824 PLRMDMZPXHUNAH-GOSISDBHSA-N 480.030 3.356 0 40 JGAB Cc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408665112 OFRKABFOIXNFEE-QCWJHFFHSA-N 458.514 3.489 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 409194856 DDSJSWDUTXADLN-ZDUSSCGKSA-N 488.347 3.386 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504269260 OGYGCZAATNJRPJ-CMSZEEODSA-N 495.535 3.031 0 40 JGAB biogenic Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCn4ccnc4)c3)CC[C@@H]2O)c1 585284311 WWPQCHMGIVWAGH-UIOOFZCWSA-N 451.567 3.037 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)c1 1926446 RIRQOSKGUHKUOR-UHFFFAOYSA-N 472.500 3.302 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 2262944 MGFCQVGHTUBKDA-VLOXRPPESA-N 482.533 3.042 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)cc1 2653151 HPDFJRSWWDMALR-UHFFFAOYSA-N 484.486 3.020 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)cc1 3529715 QGRBQYDULZHRFO-UHFFFAOYSA-N 464.952 3.415 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)CC1 4056443 OQHUHJWGBJNPIE-IBGZPJMESA-N 494.617 3.025 0 40 JGAB CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC 4887535 BHPPLUZZMFOJAN-JQJYPRBLSA-N 494.570 3.153 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1 6298980 LOZHBFUIIURLQC-RTBURBONSA-N 459.587 3.455 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cc1 8708082 OTQHWDHXYSZXBY-UHFFFAOYSA-N 451.552 3.346 0 40 JGAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)on3)nnc12 8824989 JRPANYMOKQBYGX-UHFFFAOYSA-N 476.518 3.128 0 40 JGAB Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302699 JQWZAUZFCLHJSE-UHFFFAOYSA-N 463.976 3.109 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 9314934 DIGVYHZAFWINPW-QFIPXVFZSA-N 495.601 3.128 0 40 JGAB COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c1 9383884 YBXBRLZVLKVKKX-OAHLLOKOSA-N 486.550 3.427 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 9385788 AFRGBGZURQKYFC-KRWDZBQOSA-N 487.965 3.399 0 40 JGAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1)NCc1ccco1 9517956 PGSBEWJYNRJMQU-GFCCVEGCSA-N 491.982 3.185 0 40 JGAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9578978 LZJZKUXAPLXIIT-UHFFFAOYSA-N 475.998 3.337 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnn(-c2ccccc2)n1 9607501 XVRXFARLONSPBV-UHFFFAOYSA-N 477.502 3.092 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1OC 9740435 YBVXRPLELVRGAD-NRFANRHFSA-N 465.549 3.099 0 40 JGAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9948833 FQKGUGWAZJAUPF-UHFFFAOYSA-N 477.583 3.016 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)c2ccccc2O1 10037346 JIROGNSJZHZYQU-HXUWFJFHSA-N 450.564 3.016 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3OC(F)F)CC2)c1 10593061 RCTRGUHJELVRKC-UHFFFAOYSA-N 453.511 3.121 0 40 JGAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)c(F)c1 10966121 YAYAFGJRBMTBFX-UHFFFAOYSA-N 462.528 3.410 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(OC)cc(OC)c2)c1 11440922 NQUJHIOVJAGFIM-UHFFFAOYSA-N 484.958 3.183 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCSc2nccn2C)c1 12530412 KIOYAGKIFPGICI-INIZCTEOSA-N 456.593 3.082 0 40 JGAB CC(C)OC(=O)c1ccc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 12561948 DCKQRZIPDPIYNN-HSZRJFAPSA-N 465.550 3.470 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(CCC2=CCCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12642726 GYMWDJYBJPFFMC-OTBXYGMLSA-N 497.661 3.320 0 40 JGAB COc1cc(C(=O)NCCCN2CCOCC2)cc(Br)c1OCc1ccccc1 12678096 BFPKUIGLGGHIQD-UHFFFAOYSA-N 463.372 3.489 0 40 JGAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccco1 12705551 AJIYPQQWLOFUGX-HXUWFJFHSA-N 497.577 3.263 0 40 JGAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12768291 YYPAOFCCRXRZTJ-DNBYOKIBSA-N 466.047 3.120 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(=O)n(Cc2ccccc2)n1 12848283 BOMRIHONUQLLQX-UHFFFAOYSA-N 458.440 3.200 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 12848373 OHRVDGHXAHOLER-SHACYNPGSA-N 496.530 3.418 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1CCN(C(=O)c2cccs2)CC1 12877987 WZKJXVNQLHSDNV-UHFFFAOYSA-N 469.348 3.058 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCCC1 13581656 YLHKGRSXDPWFPR-UHFFFAOYSA-N 457.596 3.222 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 13857120 PLMWNQYWZSDOMT-PFEJRHLYSA-N 486.524 3.355 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2)CC1 13944899 KPVQRDPKGIYRGQ-LJQANCHMSA-N 464.541 3.055 0 40 JGAB Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)n2)cc1 14248308 WCJKHPWIZHWOKE-UHFFFAOYSA-N 480.999 3.226 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3ccccc3n2)sc2c1CCCC2 16048061 NOUYGBVYAVKBTC-LBPRGKRZSA-N 458.565 3.326 0 40 JGAB COc1cc(-c2nc(SCC(=O)NCCCN(C)C)nc3c2CCCC3)cc(OC)c1OC 16163121 ILVNQXYZUJYLGH-UHFFFAOYSA-N 474.627 3.208 0 40 JGAB CCOc1cc(C(=O)N[C@H]2CCSc3ccccc32)ccc1OCC(=O)N1CCOCC1 16680130 GLOHAINOZLLOOA-IBGZPJMESA-N 456.564 3.290 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c(C)c1 17025864 WFCCZEYDHDZWGU-UHFFFAOYSA-N 490.589 3.199 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 19166539 HEWHGYFDCBWJQA-INIZCTEOSA-N 482.562 3.406 0 40 JGAB CCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20037921 LPFMXFOBERHLSV-NRFANRHFSA-N 471.623 3.440 0 40 JGAB COc1cccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 20050932 BAWOKDSBJFPKSN-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@@H](C)O[C@H](C)C3)c2)c1 21526529 ZPDFXEYYNAMNQC-RTBURBONSA-N 459.612 3.413 0 40 JGAB Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 22627393 XSRXOGBCLDADMQ-QGZVFWFLSA-N 459.478 3.223 0 40 JGAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22930437 FUCLGSLQLCTZKW-MRXNPFEDSA-N 496.539 3.357 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 23679753 QLLZWAOPTPHHCY-SFHVURJKSA-N 478.014 3.098 0 40 JGAB CCOC(=O)N1CCC(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)CC1 24022727 IGLSJQOOVHCIID-UHFFFAOYSA-N 464.515 3.425 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 24045548 ZHVBGBDSUZFQQU-ASMPOHIYSA-N 454.454 3.262 0 40 JGAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 24938643 YTKVDFMYVOPCGN-DFBJGRDBSA-N 485.487 3.257 0 40 JGAB O=C(CCN1CCN(S(=O)(=O)c2ccccc2F)CC1)N[C@@H](c1ccccc1)c1cccs1 28845122 GPJRIDXBGAHDHI-DEOSSOPVSA-N 487.622 3.489 0 40 JGAB Cc1c(C(=O)NCc2ccccc2CN2CCOCC2)cnn1-c1ccc(C(F)(F)F)cn1 29931912 OOZQEYXCRAMXBI-UHFFFAOYSA-N 459.472 3.357 0 40 JGAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 31065413 ULJFIOMMKXXDOQ-AWEZNQCLSA-N 491.338 3.310 0 40 JGAB COc1c(N2CCN(C(C)=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)Nc3cccnc3)cn(C3CC3)c12 32072630 IBBQNNRUZJZZOH-HNNXBMFYSA-N 493.539 3.188 0 40 JGAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 32857630 OVGPWQOLVKWARS-YJYMSZOUSA-N 459.549 3.373 0 40 JGAB Cc1cnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)s1 32901039 ARKXIBXYFHCMPV-JTQLQIEISA-N 450.405 3.315 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(Cc3cccs3)c(=O)c21 64817522 KDDBCNKNRBARCS-UHFFFAOYSA-N 453.593 3.440 0 40 JGAB COc1ccccc1N1CCN(C(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)CC1 67289424 ADFVKSBFGBEYEI-UHFFFAOYSA-N 485.544 3.231 0 40 JGAB COc1ccc(CNC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1 67301337 FFNHDRKUTVSPST-UHFFFAOYSA-N 475.467 3.097 0 40 JGAB O=C(OC1CN(c2nc3c(Cl)cccc3s2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 77101427 PCXGHRHOJIWENV-UHFFFAOYSA-N 493.994 3.016 0 40 JGAB 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COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC 409028746 RFNCGIRTCPPXHZ-UHFFFAOYSA-N 484.530 3.309 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 409083444 ANQHDCDIRHQAKL-OVCLIPMQSA-N 486.340 3.379 0 40 JGAB Cc1noc([C@H]2CCCN2C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1 643558502 NVNHGAQYKDINDJ-JOCHJYFZSA-N 495.624 3.045 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCN2CCCC2)OCCCCCN1 643573496 PHYUAUQLRWIPHP-UHFFFAOYSA-N 478.637 3.193 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)cc1 849901 QHGPNFAAHQSQPI-XDJZYPBNSA-N 453.450 3.247 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 941707 LYSTWBSVIQIFAU-HSZRJFAPSA-N 472.497 3.475 0 40 JGAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nnc(SCC(=O)c2ccccc2)s1 2703565 WMFFUXJYPOOZGP-UHFFFAOYSA-N 452.517 3.138 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 3433644 DLGOVFINLOQRSA-UHFFFAOYSA-N 458.467 3.431 0 40 JGAB CC(=O)OC[C@@H]1O[C@@H](Sc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4353118 LSNHGJLDZWNVLR-DUSBTPNUSA-N 490.530 3.015 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 8783025 OEHLFDKHDLXFGK-SFHVURJKSA-N 479.624 3.045 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1 8927849 NEIHCDPCGKJBFF-LJQANCHMSA-N 456.524 3.154 0 40 JGAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1 8985976 LJLPEYPAHPFPKF-FVIVVMBBSA-N 482.565 3.278 0 40 JGAB O=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21 9016466 AWNFGHZXMILZRV-UHFFFAOYSA-N 461.469 3.081 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9096876 DXYXKSUPJYSMHR-UHFFFAOYSA-N 499.614 3.202 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1cccnc1Cl 9119557 VSJQQJMJYBMLBK-UHFFFAOYSA-N 485.949 3.278 0 40 JGAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCO5)C3=O)ccc2c1 9258025 OFZPZTPPJTUVAF-HHHXNRCGSA-N 489.528 3.045 0 40 JGAB 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CCOC(=O)C1=C(COC(=O)Cc2cccc(OC)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 12689973 WMLLHLJMVWPKFZ-NRFANRHFSA-N 458.898 3.306 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(C)c(C)c2c1=O 12710875 FACIQBITPOCVOW-UHFFFAOYSA-N 460.581 3.410 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12797583 MMAGWFVYXMCQPB-UHFFFAOYSA-N 464.971 3.171 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCCSc2ccc(C)cc2)c1 12931636 VTTLOVUTKAEQMI-UHFFFAOYSA-N 482.599 3.230 0 40 JGAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508682 DJKWVYZBBVVUMP-DEOSSOPVSA-N 491.573 3.233 0 40 JGAB O=C(COc1ccc(Br)cc1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 13779040 GDBYWNCGOLOZRJ-QGZVFWFLSA-N 456.333 3.183 0 40 JGAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 14067797 JETCXJRLNUNWNP-UHFFFAOYSA-N 497.017 3.098 0 40 JGAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)c(F)c1F 14271338 WZYRFXCVGZUQRJ-UHFFFAOYSA-N 457.449 3.211 0 40 JGAB O=C([C@H]1Cc2ccccc2S1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14484253 SDAAZHNNFZRMJD-GOSISDBHSA-N 456.511 3.255 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ncnc3c2cnn3C)CC1 14856527 XBOFRAUEFOHTSV-LBPRGKRZSA-N 467.883 3.185 0 40 JGAB NS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c1 15513659 IRBRSLJUTDQPIW-UHFFFAOYSA-N 466.506 3.131 0 40 JGAB Cc1cccc2c(=O)[nH]c(CSc3nnc(CN4CCCCCC4=O)n3-c3cccnc3)nc12 19317456 PVKYUPGPJLQMLL-UHFFFAOYSA-N 475.578 3.402 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCCN2CCCC2=O)c2sccc23)c1 20922314 AGOVVWUACVAJET-UHFFFAOYSA-N 484.607 3.213 0 40 JGAB CCOc1c(Br)cc(Br)cc1CNCCCSc1nnnn1C 22109417 UNHGAOXSXRECED-UHFFFAOYSA-N 465.215 3.406 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1C 22784515 QBVOPFGNOMBTDZ-VWLOTQADSA-N 480.634 3.236 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(Cc3ccsc3)CC2)cc1I 22932387 MRCPXQPQRXTUCG-UHFFFAOYSA-N 455.365 3.417 0 40 JGAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 23322616 TXOMOQXPYCAHTO-QHCPKHFHSA-N 468.579 3.028 0 40 JGAB Cc1cc(NC(=O)CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)no1 24527794 MGVGLAUYRQWQNR-CQSZACIVSA-N 470.599 3.020 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)c1 24697477 KUWXGDATTOHIJI-UHFFFAOYSA-N 478.526 3.355 0 40 JGAB CCN1CCN(C(=O)[C@H](C)Sc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)CC1 25784452 NBMCFPDBYXVNEN-IBGZPJMESA-N 490.633 3.046 0 40 JGAB COc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(SC)c4)C3)CC2)cc1OC 27108574 HQJKUBIKHYHUSY-LJQANCHMSA-N 469.607 3.123 0 40 JGAB CN(C[C@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 28296983 FUVKIAWMUOSVPP-DKFVHQPUSA-N 462.980 3.439 0 40 JGAB CCCn1c(=O)n(CCC(=O)N2CCN(Cc3nc(-c4ccccc4C)no3)CC2)c2ccccc21 29834921 NDPIGIRCFPZJNF-UHFFFAOYSA-N 488.592 3.306 0 40 JGAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 30751486 YZKWCULCSDLOCP-HXUWFJFHSA-N 451.564 3.351 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2)cc1C(=O)N1CCCCCC1 30849356 IRVRKNGPMQTVFO-UHFFFAOYSA-N 468.579 3.376 0 40 JGAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 32988007 ZABOEJOKEKZGQB-KRWDZBQOSA-N 477.999 3.075 0 40 JGAB O=C(CN1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1)Nc1cccc(F)c1 35413667 CPOCAJZSLQSJCT-UHFFFAOYSA-N 478.553 3.082 0 40 JGAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4Cl)c3=O)n2)cc1 38486643 WQNMUTCNDXKJII-UHFFFAOYSA-N 463.885 3.187 0 40 JGAB COc1ccc(-c2csc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc23)cc1 38487057 SSXADXHLKMWCNL-UHFFFAOYSA-N 460.559 3.482 0 40 JGAB COc1ccc(NC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1 40013490 IXZBUPVZCQMXGN-UHFFFAOYSA-N 490.969 3.421 0 40 JGAB CNS(=O)(=O)c1ccc(/C=C/C(=O)N[C@@H](C(=O)NCc2ccc(Cl)cc2)c2ccccc2)cc1 40148880 ZHYCQVXSDXDQPP-JOPVOSQUSA-N 498.004 3.435 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc4sc(N(C)C)nc4s3)CC2)c1 40155385 OLUGPCAXVFETJZ-UHFFFAOYSA-N 464.638 3.187 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 41077524 ZJTOWHFOCLPRLU-UHFFFAOYSA-N 475.574 3.093 0 40 JGAB COc1cccc(CNC(=O)Cn2nc(SC)c(-c3nc(-c4ccccc4)no3)c2N)c1 46914277 YAFAVCYGRZUXRB-UHFFFAOYSA-N 450.524 3.229 0 40 JGAB COc1cccc([C@H]2[C@@H](Oc3ccccc3F)C(=O)N2CCCCN2CCOCC2)c1OC 48251046 OEZGEHSHSFBSSD-LADGPHEKSA-N 458.530 3.286 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1 53517450 YFJNPFHFJZHLBC-UHFFFAOYSA-N 491.983 3.085 0 40 JGAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cc(F)ccc1F 56896323 FYQJKBFTBHCBKD-QFIPXVFZSA-N 458.534 3.202 0 40 JGAB COc1ccc(-c2noc(-c3cccn(CC(=O)NCc4ccc(F)cc4)c3=O)n2)cc1OC 64998816 LDWLQDPBNPCKAH-UHFFFAOYSA-N 464.453 3.038 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2c1ccccc1 66089667 ZUDWJDVDFWNMTM-HNNXBMFYSA-N 498.513 3.029 0 40 JGAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1OC 67236405 UBVRZYHIYKDGTG-UHFFFAOYSA-N 454.508 3.422 0 40 JGAB CC(=O)Nc1cccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301388 UEMIVLQUBDMXRD-UHFFFAOYSA-N 488.466 3.369 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689736 JMHAMCVFRIZULP-XMMPIXPASA-N 482.556 3.218 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@H](C)CCc3ccccc3)c2=O)c1 67694922 UPYUDQMNGQXHOT-GOSISDBHSA-N 477.586 3.419 0 40 JGAB O=C(C[C@H](CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O)Nc1ccccc1 71285342 LZQGZZMFYXHDIZ-MRXNPFEDSA-N 450.461 3.342 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCc1nc3ccccc3n1C(C)C)C=C2 96230777 NSNGOUDLKYDLSK-UHFFFAOYSA-N 462.550 3.349 0 40 JGAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)c3CO2)cc1 97943674 WRWGGTKEPCMMJF-KOSHJBKYSA-N 489.576 3.288 0 40 JGAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 102756371 UKSMXHCDOPSMEB-YCPHGPKFSA-N 494.610 3.335 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 110530725 WGJSOHDIAWUGGL-PIPMEXSNSA-N 481.611 3.177 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222476030 KCBASZDWGXWILA-QFIPXVFZSA-N 477.602 3.232 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222591413 ILCXEXBJUIQEDN-WMZHIEFXSA-N 491.629 3.356 0 40 JGAB COc1cccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)c1 222598712 QKGWCVDRSKKXJJ-OAHLLOKOSA-N 452.960 3.421 0 40 JGAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 222995511 SFDQAAYHXKYJTI-HZPDHXFCSA-N 456.353 3.250 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1C(=O)N1CCOCC1 223212755 FLIKMGSVSKJRSO-MRXNPFEDSA-N 460.621 3.409 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223273346 WRSXIEGFXLHLRS-ZIFCJYIRSA-N 480.392 3.188 0 40 JGAB Cc1cccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1C 223910399 AOQAOZRSXJKJSJ-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224151586 OOFGATNQQARXRQ-QHCPKHFHSA-N 473.639 3.321 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224269846 ZBTZNHZLFAVAFN-UIFIKXQLSA-N 474.001 3.171 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224669648 ZGOVRCDDIDRMDE-MRXNPFEDSA-N 483.993 3.042 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224766071 TUASAXSZAVQREB-UHFFFAOYSA-N 450.004 3.327 0 40 JGAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)c(O)nc2cc1OC 253499068 NUGQPAPOYADQDD-YADARESESA-N 493.612 3.319 0 40 JGAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cncs2)CC1)N1CCOCC1 257336296 YNUOFLIZCLBQTA-UHFFFAOYSA-N 463.987 3.347 0 40 JGAB COc1cccc(-n2nccc2-c2nc(C(=O)N3CCC(N4CCCC4)CC3)c3cnccn23)c1 306141242 VPGNTERUZQMGSA-UHFFFAOYSA-N 471.565 3.291 0 40 JGAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccc(C)cc2)c1 408622048 SZRHUTUOJHWIJP-UHFFFAOYSA-N 494.573 3.028 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657970 KIDHXRLRDPRQDC-PWDCEVBCSA-N 483.746 3.004 0 40 JGAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@@H]1C[S@@](=O)(=S)C[C@H]1NCc1ccccc1 575425946 JMRZQYROIHKTSN-GQIGMWPISA-N 486.684 3.164 0 40 JGAB CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1 2162817 YSIUMUIOXPZLTP-UHFFFAOYSA-N 468.655 3.469 0 40 JGAB CNC(=O)c1nn(C)cc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2804608 UBPUVOVTOCKGLS-UHFFFAOYSA-N 483.863 3.475 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(N)=O)cc3)cc2)cc1 3325027 SOYZBBFEGKVBFD-UHFFFAOYSA-N 462.462 3.234 0 40 JGAB COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 5434026 IGHLPNOCEBLWJW-ONCXSQPRSA-N 482.518 3.187 0 40 JGAB biogenic,in-vitro COc1ccc(NC(=S)N(CCCO)Cc2cc3cc(OC)ccc3[nH]c2=O)c(OC)c1 6162862 HYGOZOYTIQBJCA-UHFFFAOYSA-N 457.552 3.135 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)cc2)c1 8715403 CVJFUUGMIQWMJY-UHFFFAOYSA-N 462.531 3.224 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8749465 JRAONXZBKGVEPP-GORDUTHDSA-N 496.944 3.313 0 40 JGAB COc1ccc(CCNC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1OC 8917390 LHPSHGJGWQTYFY-UHFFFAOYSA-N 493.944 3.233 0 40 JGAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1 9124048 UOEMAIUQALVYCC-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 9203543 SPRWMFAIRYZHNX-UHFFFAOYSA-N 451.430 3.214 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)cc1 9317306 HFTVCKKZCUTAJR-DTQAZKPQSA-N 456.564 3.253 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)n1 9338363 GOXMOMHWURZRDX-UHFFFAOYSA-N 479.562 3.202 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCOCC1 9339500 HQVXRMCHGIXFAC-UHFFFAOYSA-N 476.904 3.409 0 40 JGAB COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)c1 9383886 YBXBRLZVLKVKKX-HNNXBMFYSA-N 486.550 3.427 0 40 JGAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9465050 JRHMDZADMLSTTC-NRFANRHFSA-N 462.527 3.104 0 40 JGAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1ccncc1 9494674 QGNAZPJYZXIUGX-HNNXBMFYSA-N 474.612 3.166 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 9548830 LQVYOYXTZZGOEZ-UHFFFAOYSA-N 452.580 3.378 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(O)c4ccccc34)CC2)c1 9584780 SDQXPDCANNMFDD-UHFFFAOYSA-N 495.601 3.414 0 40 JGAB O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 9586779 GVOUJEMTOXVMTQ-QGZVFWFLSA-N 498.004 3.274 0 40 JGAB O=C(COC(=O)CNC(=O)c1cccc(Cl)c1)Nc1ncc(C(F)(F)F)cc1Cl 9635047 VMWWTNBYXGFNBK-UHFFFAOYSA-N 450.200 3.319 0 40 JGAB COc1ccc(CNC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2-n2cccc2)cc1 9738114 MEZPRCKPLISSAT-UHFFFAOYSA-N 463.563 3.408 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)N2CCCCC2)cc1 9765789 KAMVLXCJSHGXIQ-NFBKMPQASA-N 479.577 3.163 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 9960651 CBHLGAFWFVXYDR-CQSZACIVSA-N 477.539 3.106 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cc(Cl)ccc1Cl 9963724 FTVCVRJKUMWWAP-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB Cc1ccc2nc(COC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc(=O)n2c1 9987662 UBLIDMMWCCNSQE-UHFFFAOYSA-N 475.526 3.111 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1 10342332 JWBHSYRYZCOWTL-UHFFFAOYSA-N 488.469 3.285 0 40 JGAB CCN(CC)CCn1c(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)nc2ccccc21 10653066 DDYZKEHOEVAAIZ-LJQANCHMSA-N 489.576 3.405 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCc3cccnc3)c12 11696123 CCARTJJPMWITFY-LJQANCHMSA-N 461.547 3.091 0 40 JGAB CC(C)n1ncc2cc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)cnc21 12782015 UBHMBYSXPNCMSD-IYBDPMFKSA-N 457.556 3.062 0 40 JGAB NS(=O)(=O)c1ccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)cc1 12805264 ZZRPJIHWRSSNNU-QPJJXVBHSA-N 486.571 3.014 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)N1CC=C(c2c(OC)cc(OC)cc2OC)CC1 12851953 RXUXCAMYKYMYTE-UHFFFAOYSA-N 453.538 3.039 0 40 JGAB Cc1ccc(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1 12909607 VMKZULGDLAMOHS-UHFFFAOYSA-N 484.556 3.396 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCn1c(=O)oc2cc(Cl)ccc21 12979482 VNQDESXEBFXJFO-UHFFFAOYSA-N 466.719 3.464 0 40 JGAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036769 HJNGPPJZTWGIRR-UHFFFAOYSA-N 453.428 3.192 0 40 JGAB O=C(O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCc4ccccc4C3)nc2c1 13050670 SNHBIMCUXVMGSU-UHFFFAOYSA-N 475.526 3.413 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)NCCc1ccccc1 13581908 LCUXIPLIFSDFLK-UHFFFAOYSA-N 493.629 3.174 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 13942574 GQIQBTBRCURNFD-QGZVFWFLSA-N 484.603 3.396 0 40 JGAB COc1ccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 14129215 JBJZIKASPKNBMN-SFHVURJKSA-N 492.619 3.240 0 40 JGAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CCOc1cccc(Cl)c1 15049279 MJOHXWUJBANSMM-QGZVFWFLSA-N 466.003 3.462 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Cl)cc1Cl 15186488 WXZVWZBMSVJMIV-CYBMUJFWSA-N 487.361 3.198 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 16694314 XWZHCXCHTXUSDH-CUVMWMJMSA-N 493.589 3.174 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)nc2ccccc21 16806612 GSGRBNLYKQWTJA-UHFFFAOYSA-N 483.590 3.295 0 40 JGAB CCOc1ccc(N2C(=O)C[C@H](NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 19848634 ZHONDWQAILAUEO-QHCPKHFHSA-N 471.001 3.173 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 19938936 QTINPFQUIVGHKR-UHFFFAOYSA-N 458.318 3.370 0 40 JGAB O=C([C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCN(CCO)CC1 19944109 IUHFOIMUPLVDDB-FQEVSTJZSA-N 495.023 3.201 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(NC(C)=O)c2)cc1OC 20005700 AZFMRLYYOMFNQI-JOCHJYFZSA-N 497.573 3.191 0 40 JGAB O=C(COCc1cc(-c2ccc(F)cc2)on1)NCCCN1CCN(C2CCCCC2)CC1 20478966 HHSUVQSGOGQQER-UHFFFAOYSA-N 458.578 3.454 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCC3)n1Cc1ccco1)OCO2 21702025 GSRZQIRHRQKKSQ-UHFFFAOYSA-N 469.523 3.182 0 40 JGAB Cc1sc2nc(CN3CCN(CC(=O)N[C@@H](C)c4cc5ccccc5o4)CC3)[nH]c(=O)c2c1C 22921866 TWNCUWODOISZBE-INIZCTEOSA-N 479.606 3.343 0 40 JGAB CN(C(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)C1=CCCC1 22931362 YGDLTGMTERDGDN-UHFFFAOYSA-N 458.912 3.441 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24992590 SMIAZYMAGLQVIZ-IAGOWNOFSA-N 453.655 3.164 0 40 JGAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)CC3 25454156 MDTFGFFNUAPJAM-UHFFFAOYSA-N 493.541 3.225 0 40 JGAB CCN(C(=O)CN1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1)c1ccccc1C 29836248 FRVTUECNYLLYEK-UHFFFAOYSA-N 466.607 3.211 0 40 JGAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31635073 WNZDCYWHHLCNDI-QFIPXVFZSA-N 474.970 3.175 0 40 JGAB COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)c3c1OCO3)CCN(C)C2 32124275 KEQHVOZQUQBVRB-UHFFFAOYSA-N 489.484 3.053 0 40 JGAB biogenic Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 32845976 BEEBCCQKUQTGQT-UHFFFAOYSA-N 451.512 3.164 0 40 JGAB COc1ccc(C(=O)N(C)Cc2nnc3n2CCCCC3)cc1S(=O)(=O)Nc1ccc(C)cc1 32865921 BKSWWSJOUDOEMK-UHFFFAOYSA-N 483.594 3.395 0 40 JGAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)OCc4nnsc4Cl)CC3)cccc2c1 32899318 ZGGVADSANYVBAL-UHFFFAOYSA-N 466.972 3.192 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1 33735139 OIZPMAKYOAICOW-AWEZNQCLSA-N 455.540 3.054 0 40 JGAB COc1cc(OC)c(NC(=O)Cn2c(C)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1Cl 35456134 GOWXVFCYGZPYII-UHFFFAOYSA-N 482.968 3.419 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 35550844 WGJSOHDIAWUGGL-UCNVEGJOSA-N 481.611 3.177 0 40 JGAB COCCN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 36447013 RRLDMYGKRASCND-UHFFFAOYSA-N 470.529 3.241 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OCC 38756198 KAIUATYFIOIHKD-INIZCTEOSA-N 467.563 3.113 0 40 JGAB CCN(CC)C(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2cc(Br)ccc21 39556634 HMGRTJXIDNTTMY-MFOYZWKCSA-N 463.401 3.302 0 40 JGAB Cc1cc(=O)n2nc(CSc3nnc(N4CCC(C)CC4)n3Cc3ccco3)sc2n1 40038969 ZVAGYUVLFVCTGV-UHFFFAOYSA-N 457.585 3.221 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[nH]c(=O)c21 40399768 CQQYMKRERZWCLL-CYBMUJFWSA-N 457.849 3.379 0 40 JGAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1 49422349 JQKRKNLNRIVFHV-DLBZAZTESA-N 483.282 3.001 0 40 JGAB CSc1ccccc1CN1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)CCN4C(=O)CC3)CC1 49523486 YIEOCBRPLOAKKB-UHFFFAOYSA-N 492.645 3.211 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)[C@H]1c1ccc(OC)cc1 49604870 SQPUDCPUEJECRY-ILBGXUMGSA-N 463.578 3.370 0 40 JGAB CCOC(=O)c1sc(NC(=O)N2CCNC(=O)[C@@H]2c2ccccc2)c(C(=O)OCC)c1C 58159843 GUPMXKGSLZRORS-INIZCTEOSA-N 459.524 3.115 0 40 JGAB CN(CCS(=O)(=O)N[C@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 62575396 STKVLIOZLOVUNA-JOCHJYFZSA-N 480.558 3.294 0 40 JGAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccccc1OC 67194145 MDZBNFWMMGUTLB-CQSZACIVSA-N 464.551 3.326 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1F 71326894 XXVVTVQWICPGNP-FQEVSTJZSA-N 457.483 3.072 0 40 JGAB COc1cc(OC)c(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)cc1Cl 72329633 YRUSMXCSFANFRI-UHFFFAOYSA-N 469.885 3.372 0 40 JGAB O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC1(Cc2nnc3ccccn23)CCCCC1 95608959 OHRDHABVZDNZGN-UHFFFAOYSA-N 456.550 3.262 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102487126 ICJQXOSVTSBBTA-KBPBESRZSA-N 471.863 3.097 0 40 JGAB O=C(CN1C(=O)[C@@H]2[C@@H]3C[C@H](c4ccccc4)[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 102540554 JVAGYIIXPNPQPD-GSSZLLCSSA-N 451.906 3.491 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222607532 MMHSSVFDWSDJKN-ZJSXRUAMSA-N 487.666 3.380 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222838312 QVWJMBXMCUPMDI-HSZRJFAPSA-N 479.577 3.403 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1nccs1 223129673 LCIIKZCKUVQRLP-SFTDATJTSA-N 468.652 3.250 0 40 JGAB CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 223136931 ZUOUIZRYDQEPNR-ZDUSSCGKSA-N 461.034 3.484 0 40 JGAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc(S(C)(=O)=O)cc1 223860822 CRASZMZMQFBPTP-HNNXBMFYSA-N 478.617 3.468 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224685840 KSHATFGZGMNYMI-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225071284 ZRKGPIPJRQSPCZ-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225545061 IZIFCXLNPVSFLX-INIZCTEOSA-N 450.944 3.474 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2 225746852 GVRLKGZMSISUMI-UHFFFAOYSA-N 472.607 3.485 0 40 JGAB CCOc1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225836731 PUHYUDPZHVVIEE-UHFFFAOYSA-N 452.945 3.321 0 40 JGAB COc1cc(C=c2sc3nc(-c4cccc(C)c4)nn3c2=O)cc(Br)c1OC(C)=O 254826645 XPLYXNJZFGJQHV-UHFFFAOYSA-N 486.347 3.371 0 40 JGAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260770686 TVNDUDNDBZEDLW-KGLIPLIRSA-N 453.511 3.286 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccccc32)cc1 260890801 SHDMHBDRXWPKIP-RUZDIDTESA-N 496.585 3.464 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260915095 RNYBLJYOCQNDIT-SJORKVTESA-N 481.565 3.063 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 261024563 WIFFQXALBSDNGO-QGZVFWFLSA-N 495.592 3.371 0 40 JGAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 408592832 OVCKIDOTYGEKBY-INIZCTEOSA-N 460.552 3.490 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408654560 GBFXMXVTBPEAAJ-HSRATRFUSA-N 486.524 3.274 0 40 JGAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1 408664857 PNTWELANOBFTGU-UHFFFAOYSA-N 495.102 3.765 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408952801 VWUJWEMJTWHHJY-XQJRBFNUSA-N 484.961 3.079 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cc[nH]n3)CCO2)ccc1Cl 585286804 QWOPFCIPWFKWMQ-HSZRJFAPSA-N 460.962 3.064 0 40 JGAB Cc1cc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)n[nH]1 643571144 ZPGLUBCNGYSOQE-UHFFFAOYSA-N 455.603 3.175 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1nc3ccccc3n1C)C2 1549174609 MEOPPPGSFWLNEK-VWLOTQADSA-N 471.605 3.398 0 40 JGAB COC(=O)c1cc(OC)c(S(=O)(=O)N[C@H](CCO)c2ccc(Cl)c(Cl)c2)s1 1669132688 JEMUNBRUJYXNGB-GFCCVEGCSA-N 454.353 3.252 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccc(Cl)c4)CC3)O2)cc1 2055716085 YIILUVLOIYRKCS-QFIPXVFZSA-N 494.979 3.392 0 40 JGAB CC(C)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C 687532 URLPVVLGQYMDHH-UHFFFAOYSA-N 467.551 3.328 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1784961 MQWVANDXRDVUJD-CYBMUJFWSA-N 454.552 3.429 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 2161049 DGTRJJFOMZCNTP-ZDQHKECQSA-N 479.920 3.005 0 40 JGAB biogenic O=C(COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCc1ccc2c(c1)OCO2 2625756 ROKIMYCTUJIKIR-NRFANRHFSA-N 460.486 3.136 0 40 JGAB Cc1nnc(SCC(=O)Nc2ccc(NC(=O)CSc3nnc(C)s3)cc2)s1 2746542 MHJYZQPSGOMAPK-UHFFFAOYSA-N 452.612 3.468 0 40 JGAB CCC[C@H]1CCc2c(sc(NC(=O)c3c(I)cnn3C)c2C(N)=O)C1 2782557 XKKZPJXSWYWMFD-VIFPVBQESA-N 472.352 3.342 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1I 3391563 VYFPTUOGHQADHP-UHFFFAOYSA-N 453.232 3.263 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)NCc1ccc2c(c1)OCO2 3522632 IMSYUXPGRWTAIT-OAHLLOKOSA-N 478.501 3.206 0 40 JGAB O=C(O[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4353293 PUALUCOESOGESO-OWCDPHFISA-N 474.465 3.418 0 40 JGAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399886 DQDLQTAZXHYRHW-KBMIEXCESA-N 491.523 3.229 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8765651 MVKUDAIJJFAODE-IMEWXKHHSA-N 498.988 3.469 0 40 JGAB CCOCCN1CCN(c2c(CC)c(C)nc3cc(-c4cc(OC)cc(OC)c4)nn23)CC1 8828652 STAITCCRXGTZFI-UHFFFAOYSA-N 453.587 3.443 0 40 JGAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1N=C(c2cccs2)C[C@H]1c1ccco1 8899837 KCEBVDYAKXIWQK-INIZCTEOSA-N 452.521 3.492 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1 9210507 VARCXTUXNZQUNA-ADPSBFBKSA-N 488.631 3.450 0 40 JGAB Cc1c(C)n2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1Cc1ccco1 9243543 CMJLTZDXTSMRQG-UHFFFAOYSA-N 455.877 3.248 0 40 JGAB C[C@H]1Cc2cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)ccc2N1S(C)(=O)=O 9463508 MMCVMQVNYAZTMR-KRWDZBQOSA-N 491.635 3.214 0 40 JGAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Br)cc1 9497604 GKMBAKYDRVZEDR-CQSZACIVSA-N 491.363 3.451 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1 9507014 BLTMYESZGSHHSH-UHFFFAOYSA-N 476.551 3.064 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc3[nH]c4ccccc4n23)cc1S(=O)(=O)N1CCCCC1 9580942 CLYXVHGDEHXCSJ-UHFFFAOYSA-N 484.607 3.424 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9647802 ZNELMTDTJBTNCQ-ZJSXRUAMSA-N 465.506 3.323 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(OC)c1 9665196 KBPXACGSCWLORH-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC1 9789114 DPAYTDMBQGPMGI-UHFFFAOYSA-N 471.897 3.244 0 40 JGAB CCn1c(SCc2cc3c(cc2Br)OCO3)nnc1-c1nonc1NC(C)=O 9877685 ITSLITRSZYJIMO-UHFFFAOYSA-N 467.305 3.090 0 40 JGAB O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccc2ccccc2c1)N1CCOCC1 10034872 JPFQYMRKWIIMLG-UHFFFAOYSA-N 467.572 3.377 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)N1CCOCC1 12311377 SVEMGMLPOZXGPE-UHFFFAOYSA-N 497.331 3.035 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496733 NIGZOWKUUPUJCK-MSZDEVHKSA-N 484.524 3.395 0 40 JGAB O=C(NCCCc1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12601915 WPPNMSJDPSVWJY-UHFFFAOYSA-N 460.987 3.366 0 40 JGAB CC(C)(C)NC(=O)[C@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@]21O3 12642484 FKKFEPRGHABRKM-DFMTZNLUSA-N 483.565 3.091 0 40 JGAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12770945 XZSNODWOLKKHPT-FQEVSTJZSA-N 488.025 3.033 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 12777494 LABKSXDBAJQINU-SFHVURJKSA-N 474.579 3.122 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2nc3ccccc3s2)CC1 12819783 AVQRYIMZNUEEGT-UHFFFAOYSA-N 494.642 3.462 0 40 JGAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12916818 GHWATKRMOWFCPD-CYBMUJFWSA-N 490.383 3.292 0 40 JGAB CSCC[C@H]1NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1=O 13140291 DMZKYLGHALYKIJ-NVXWUHKLSA-N 460.943 3.284 0 40 JGAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495723 BSKUUBNHJXMCFC-FPOVZHCZSA-N 492.536 3.169 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)CC1 13690874 SCJTYUQKNSVRHL-UHFFFAOYSA-N 492.554 3.151 0 40 JGAB COCCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14620740 HTPNGSSEAIFEIJ-UHFFFAOYSA-N 482.965 3.465 0 40 JGAB CCc1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)cc1 15019744 HKQFRYPPCSXCOK-UHFFFAOYSA-N 459.597 3.075 0 40 JGAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2s1 15771360 QTUBFPHFZPSMLU-UHFFFAOYSA-N 484.921 3.487 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)n3ccccc3n2)sc2c1CCCCC2 16048065 XTBJOEORBUZQRL-UHFFFAOYSA-N 458.565 3.327 0 40 JGAB Cc1nc2sc(C(=O)OCC(=O)Nc3ccc(I)cc3C)c(C)c2c(=O)[nH]1 16097269 WCJAWOGWICNMME-UHFFFAOYSA-N 497.314 3.310 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(NC(=O)c4ccco4)n3)sc2c1 16975260 IWKMRFUBYDRBFF-UHFFFAOYSA-N 462.534 3.183 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 17747717 SUYHUQFAFAQVMP-HTAPYJJXSA-N 456.564 3.426 0 40 JGAB CC1CCN(Cc2nnc(SCC(=O)NC(=O)Nc3ccccc3)n2C[C@@H]2CCCO2)CC1 19897554 ABNYGCZKRVKEPC-IBGZPJMESA-N 472.615 3.129 0 40 JGAB O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccc(OC(F)F)cc1)NC(=O)N[C@H]2c1ccc(OC(F)F)cc1 20133132 DRKZDYYBLGCJIR-KBPBESRZSA-N 496.373 3.177 0 40 JGAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1 20864083 ZNNBXKSOIFXLPT-QGZVFWFLSA-N 473.595 3.284 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc(Cl)s2)CC1 21138787 MSBIEXZQJGTKFH-UHFFFAOYSA-N 485.967 3.015 0 40 JGAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nn(CC)cc21 21713694 QQUBJBCRKCCMOI-UHFFFAOYSA-N 463.513 3.077 0 40 JGAB Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)[C@]3(c4ccccc4Cl)CCCCC3=O)nc2n1 21735379 OJPODZJRBPBMOA-QHCPKHFHSA-N 469.929 3.048 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CNC(=O)Cc2ccccc2)sc2c1CCCC2 21990028 BZLNXGNBMHWWAZ-OAHLLOKOSA-N 472.563 3.033 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 23079659 SQXTURRAPFKELA-DVECYGJZSA-N 483.565 3.346 0 40 JGAB COc1ccc(NC(=O)c2ccccc2NCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 24757491 GOCZASUDIYAGLP-UHFFFAOYSA-N 478.574 3.406 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 24830950 BGWURNQNAIYQOW-GOSISDBHSA-N 460.552 3.084 0 40 JGAB CCCNS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 26893606 ZLUASEFWDQZHNB-HXUWFJFHSA-N 461.584 3.449 0 40 JGAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)no1 27234817 QQFANEPJWDDGSZ-GFCCVEGCSA-N 458.462 3.159 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 30753964 CNHUTLJGACBUHU-VWLOTQADSA-N 488.569 3.286 0 40 JGAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 32123904 GCVMXXHWPZAWEF-UTKZUKDTSA-N 453.926 3.070 0 40 JGAB biogenic COc1ccc2c(c1)c1nc(SCC(=O)Nc3cccc(C(C)=O)c3)n(C)c(=O)c1n2C 33141831 VHAFPHBLAHBOPY-UHFFFAOYSA-N 450.520 3.367 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCC(=O)Nc4cccc(F)c4)c3)C2=O)o1 34705782 CSCXBWXSVCLROB-JAIQZWGSSA-N 493.447 3.316 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 35840407 VLBXGJZRXFCWFI-FZONSQQESA-N 455.436 3.445 0 40 JGAB C[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1cccc(Cl)c1 36585610 DJFLRQDSVBBEIP-OAHLLOKOSA-N 453.930 3.316 0 40 JGAB COCCOC(=O)C1=C(C)N(CCc2cccs2)C(=S)N[C@@H]1c1cnc(N2CCCC2)nc1 40152397 PVHMODSRTFTUHK-HXUWFJFHSA-N 487.651 3.076 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccn4)nc23)c1 40484839 WSGBHZRGCZANSH-UHFFFAOYSA-N 455.474 3.367 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 59475252 AQXRRMNVYJBERC-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2cc(NC(C)=O)ccc12 62481668 XNWYVZZPHAVFJD-OAQYLSRUSA-N 480.517 3.431 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3cn(-c4cccc(OC)c4)nn3)c2)cc1 62581330 KNJJCQZYIUQPMD-UHFFFAOYSA-N 493.545 3.015 0 40 JGAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21 100873310 TVYDKSHZAKHTTN-FCQUAONHSA-N 459.593 3.265 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222433230 MSGLKCMVKIMOOH-LJQANCHMSA-N 459.612 3.048 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222606413 NDTVEYYJWXHYPT-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB Cc1ccc(CNC(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)CN(C)S(C)(=O)=O)cc1 223330466 WLRCUSJBDGESHK-AREMUKBSSA-N 493.629 3.273 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223610978 XIPRFXBBJNWHEN-SFHVURJKSA-N 480.030 3.276 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O 223757657 FNBCECNXNZNGLH-UHFFFAOYSA-N 454.976 3.433 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223879220 YNYORUFUDSXQKU-UONOGXRCSA-N 492.541 3.141 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224309031 WDLCMAMXECWRMJ-FQEVSTJZSA-N 491.629 3.416 0 40 JGAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)sc2c1CCCC2 224439281 ARZYXTHHIXPQIF-NSHDSACASA-N 472.535 3.485 0 40 JGAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccccc2)cc1 224708367 SXGJVRDKGXODAV-UHFFFAOYSA-N 493.629 3.339 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 224815234 OITFBZLPKPACDU-UHFFFAOYSA-N 452.960 3.016 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224857713 DRZPGWVCMDTUKD-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224990646 DHIVZDWTEBLIOM-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225018534 LEXDBEZPPNCMOW-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB Cc1cc(I)ccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225080100 JXKWPDSOTYNKDP-UHFFFAOYSA-N 470.288 3.054 0 40 JGAB CC[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 225680529 MMEGCLXZIGOVAF-FQEVSTJZSA-N 488.578 3.182 0 40 JGAB CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1cc(C)ccc1C 225931596 OGQHVWLJGSFCQJ-UHFFFAOYSA-N 473.624 3.008 0 40 JGAB COCCNC(=O)C1(c2cccc(Nc3cc(C)n[nH]3)n2)CCN(C(=O)C2CCCCC2)CC1 257254603 KDVVAHLOXBMTGR-UHFFFAOYSA-N 468.602 3.060 0 40 JGAB CN(Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)C2(Cc3ccc(F)cc3)CCOCC2)C1 257286250 PKXDLLQYWFDOPV-AREMUKBSSA-N 458.549 3.400 0 40 JGAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccc(OC(F)F)cc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257287632 PQUWDPQXIZGQRW-PFATUAPWSA-N 472.536 3.110 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2Cc2ccccc2OCc2cccnc2)c1 257299257 RPIBDLZIYDLIAZ-RUZDIDTESA-N 458.562 3.426 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)cc1OC 260843372 QZDAOGOVIRHTIE-SFHVURJKSA-N 462.568 3.051 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260867781 APLHKYOHEZJIOZ-LJQANCHMSA-N 489.638 3.102 0 40 JGAB C[C@H](Oc1ccc(-c2coc3cc(O[C@@H](C)C(=O)O)cc(O[C@@H](C)C(=O)O)c3c2=O)cc1)C(=O)O 263583715 VDGZSGYBLOIURE-AVGNSLFASA-N 486.429 3.016 0 40 JGAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC[C@@H]2CCCO2)c1 408579307 ZSZSEVGUWPGECX-SFHVURJKSA-N 499.365 3.330 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408613539 VFZWPLRVBGOIAE-MRXNPFEDSA-N 453.402 3.348 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408638655 CXKBTDQZZYVVHY-IPHXSNPTSA-N 450.466 3.464 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC 409147427 XTTVHJRUXCLAHF-KGENOOAVSA-N 483.546 3.215 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCc1ccc2c(c1)OCO2 409265020 NGNLKYKHUWWGQV-UHFFFAOYSA-N 488.949 3.242 0 40 JGAB NC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409393959 ZKVNQAQZWUZLJR-ZDUSSCGKSA-N 456.351 3.132 0 40 JGAB COc1cc([C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)c2oc(C)cc(=O)c2O)ccc1O 524730620 PMGMWBRMMJOAJF-GOSISDBHSA-N 483.517 3.266 0 40 JGAB biogenic CN1CCOCCCCC2(CCN(C(=O)CCCC(=O)O)CC2)COc2ccccc2C1=O 643579174 SQLSNNKLRHUZKA-UHFFFAOYSA-N 460.571 3.202 0 40 JGAB COCCN1CCN(C(=O)CN2CCCCCCOc3ccccc3Nc3ncccc3C2=O)CC1 643584505 BSVRZXUGJDOBDQ-UHFFFAOYSA-N 495.624 3.011 0 40 JGAB CCN(CCCc1ccccc1)[C@@H](CCc1ccccc1)OC(=O)C[C@](O)(CC(=O)O)C(=O)O 675082798 MVFSDDOXVQNGSG-ATIYNZHBSA-N 471.550 3.124 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1cnc3ccccn13)C2 1549174385 AZIDYBNKORHDJE-XMMPIXPASA-N 457.578 3.159 0 40 JGAB Cc1cc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1C 1335246 KTIRNCQPXGKZDI-HXUWFJFHSA-N 476.982 3.405 0 40 JGAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 2620467 YCKWCCUBCFSVPK-IEBWSBKVSA-N 485.631 3.134 0 40 JGAB CC[C@@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C 2652196 ALZOHZTVXPQJFE-IBGZPJMESA-N 464.595 3.417 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CNc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1 3353675 DYVYEDBPQOPIST-UHFFFAOYSA-N 482.562 3.248 0 40 JGAB CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@H]23)c1 4222859 MWCPMLUMBIEGIV-OLKYXYMISA-N 496.541 3.104 0 40 JGAB biogenic,in-vitro C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccc(F)cc2)C1 6283165 FCTAXZFDHIZNLA-CMJOXMDJSA-N 476.512 3.252 0 40 JGAB CCNC(=O)NC(=O)[C@H](C)SC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 8751218 ARUHBNKZNHMCLN-GZQZNAIASA-N 480.546 3.435 0 40 JGAB Cc1coc2cc3oc(=O)c(CCC(=O)N4CCC[C@H](C(=O)NCCCC(=O)O)C4)c(C)c3cc12 8765443 RYUTYCMQUHUTCU-KRWDZBQOSA-N 482.533 3.308 0 40 JGAB biogenic O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)ccc2N1 8771619 UFNJAUDLQZVZJG-UHFFFAOYSA-N 483.999 3.200 0 40 JGAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2=O)cc1 8965933 YOYMQEUGROBNSS-XMMPIXPASA-N 466.494 3.206 0 40 JGAB COc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 8982448 OBADOBWVFYTAKU-UHFFFAOYSA-N 456.589 3.474 0 40 JGAB CC(=O)Nc1ccc2c(c1)C[C@]1(C(=O)NC(=O)N(Cc3ccccc3)C1=O)[C@H]1CCCCCN21 8995590 ZZLAZUDGXVUESH-ATIYNZHBSA-N 460.534 3.215 0 40 JGAB COc1c(C(=O)NC(=S)Nn2c(C)nnc2SC)cc2ccccc2c1Br 9142437 XOZMRDLAAYMBGD-UHFFFAOYSA-N 466.386 3.491 0 40 JGAB CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 9263163 BHRCFYOGCHTYFU-QGZVFWFLSA-N 479.606 3.475 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)NC2CCCCC2)n1C 9302525 ZIVGZTWJDMFEAF-HXUWFJFHSA-N 473.599 3.212 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 9442468 GRXISJQFTJSKLM-LBPRGKRZSA-N 489.575 3.085 0 40 JGAB CSc1nnc(CCCNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)n1C1CCCC1 9447915 XXSZGPZOFSWFLK-LJQANCHMSA-N 495.646 3.156 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cc2ccccc2o1 9466887 PFEBVIATUXIANY-UHFFFAOYSA-N 485.514 3.031 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)ccc2OC)c1 9581196 CMMVGMBSJWHKLV-UHFFFAOYSA-N 482.002 3.468 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1OCC 9584063 CAPXNRNZFNICPS-HKUYNNGSSA-N 453.605 3.079 0 40 JGAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCCC(C)C)cc1OC 9662704 ABOQSGMQYITSHW-UHFFFAOYSA-N 477.539 3.046 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)cc1 9676790 NCIPTHVYWUUMJK-UHFFFAOYSA-N 466.987 3.476 0 40 JGAB COc1ccc(Br)c(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 10567706 RFOQBMVOPCDARN-UHFFFAOYSA-N 467.385 3.349 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1cc(OC)c(OC)c(OC)c1 11614493 DQAHRRIVCVHTDM-JOCHJYFZSA-N 482.533 3.324 0 40 JGAB CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCOCC1 12508012 AKCUUBBIRXJGHP-UHFFFAOYSA-N 496.427 3.091 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCCSc1ccc(F)cc1)n2C 12547926 RYHPCYUBHIWTNV-UHFFFAOYSA-N 478.615 3.194 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12692316 KADPMYRNRRHSKI-UHFFFAOYSA-N 452.532 3.286 0 40 JGAB Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12751551 SSUFBJQBFGUOKR-SFHVURJKSA-N 451.523 3.382 0 40 JGAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1C 12793417 TXXUSQJOYSQLND-UHFFFAOYSA-N 488.393 3.262 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 12816353 FHLQBIDPTCSUFY-UHFFFAOYSA-N 473.414 3.194 0 40 JGAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1OC 12868684 DHHZYBGCTUCZOS-AREMUKBSSA-N 461.470 3.440 0 40 JGAB CC(C)c1cc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2cnn(C(C)C)c2n1 12936763 NHEPALDLCWRVIP-HSZRJFAPSA-N 477.565 3.260 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nc3ccccc3I)c(C)n2n1 12985294 LBPJSPWCFUPHLO-UHFFFAOYSA-N 453.309 3.249 0 40 JGAB CN(C)CC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1 13016157 PPRIPNDIYCNSRO-UHFFFAOYSA-N 451.958 3.039 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 13118026 NQMWSEYQGQZCMH-OWJWWREXSA-N 485.610 3.208 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 13164739 WYHNUMRURSHHIZ-NFQMXDRXSA-N 485.496 3.349 0 40 JGAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 14123237 XKYHAXFWGQTWIP-HHHXNRCGSA-N 455.514 3.195 0 40 JGAB O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 14183210 MWLPZJTUZSULPJ-UHFFFAOYSA-N 450.560 3.233 0 40 JGAB CC(C)[C@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024543 FUTHLWKXFLOEOP-PWSZPPJVSA-N 482.378 3.068 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 16194290 XKOATYXESRQCCH-UHFFFAOYSA-N 452.532 3.345 0 40 JGAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)C1=O 16694648 SRUURYGZPOGSHZ-SFHVURJKSA-N 451.961 3.143 0 40 JGAB CCOC(=O)[C@@]1(CC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19500700 YSWQHCQXQIVKLU-FAWUNYRSSA-N 494.544 3.068 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl 22227951 FXPUZGQGIWRYGN-UHFFFAOYSA-N 473.016 3.044 0 40 JGAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)N2CCCCCC2)CC1 22928723 MRHHGDIVUJDBMC-HSZRJFAPSA-N 462.638 3.301 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCCCC3)C2)cc1 24182416 ABFIVBLXPSUIIN-HSZRJFAPSA-N 485.650 3.398 0 40 JGAB NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)c1 24317005 LQZKLKSFROTHDW-UHFFFAOYSA-N 488.407 3.208 0 40 JGAB Cc1cc(CNC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)ccc1F 24979994 RZVWEWYTRUMSLW-UHFFFAOYSA-N 456.495 3.271 0 40 JGAB CCCn1nnnc1COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 28616746 CAKPBCUSNWPJNU-UHFFFAOYSA-N 457.585 3.228 0 40 JGAB Cc1nc2c(cnn2-c2ccccc2)c(=O)n1CC(=O)Nc1ccc(I)cc1 32741472 LKQKZTRBWBJZAP-UHFFFAOYSA-N 485.285 3.134 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CC1 32870639 WFTUIPLPUNKGJY-UHFFFAOYSA-N 455.374 3.387 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)[nH]n2)cc1 32985017 XLXQQCWOTWFVEO-UHFFFAOYSA-N 489.985 3.225 0 40 JGAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1OC 44904470 ZUCCDUYWZQXMRT-UHFFFAOYSA-N 462.568 3.159 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689611 AZAFBDIMYGPZIB-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB CCCCOc1ccc(-c2cc(C(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)[nH]n2)cc1 72331256 NNJUDDZONQVNQM-UHFFFAOYSA-N 460.534 3.309 0 40 JGAB COc1cccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccccc5OC)no4)ccc3c2=O)c1 85601865 SPDGVEPVUVBFLW-UHFFFAOYSA-N 456.458 3.472 0 40 JGAB CC1CCC(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1 89922653 XAUIASPFZSMYAT-UHFFFAOYSA-N 470.591 3.285 0 40 JGAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc(C(=O)OCC)c(C)n2C)cc1 100861065 VCMOXGLPAWBJKI-DQRAZIAOSA-N 467.613 3.124 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222621754 UQDGJKXBJWSCFQ-JOCHJYFZSA-N 477.602 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 222780308 PIILYMWRMHAABO-UHFFFAOYSA-N 498.605 3.429 0 40 JGAB CCSc1nnc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)s1 222993818 MPYFDJFRPBEWDH-UHFFFAOYSA-N 465.420 3.126 0 40 JGAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223553828 NZJRCVKDENSBOD-QFIPXVFZSA-N 487.666 3.463 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224081620 RJSXJCKISSABBH-MRXNPFEDSA-N 498.020 3.432 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1)c1ccccc1 224159072 MZQHVKXUWJWUOS-UHFFFAOYSA-N 471.564 3.217 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224530367 OTMMWZXLARVMBM-QHCPKHFHSA-N 489.638 3.041 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)C2)cc1 225345112 VOHMFDDPDMMQCX-MRXNPFEDSA-N 456.486 3.431 0 40 JGAB CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 245231889 MAMIGLHSSPNZDL-URBGSVJMSA-N 498.535 3.127 0 40 JGAB COc1cccc(-c2cccc(CC3(C(=O)NCCN4CCN(C)CC4)CCOCC3)c2)c1 257204462 AUSHHBFEXHFDLR-UHFFFAOYSA-N 451.611 3.065 0 40 JGAB COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c2ccccc2O1 260733939 FRMIXBQNRMVESI-GBXCKJPGSA-N 494.569 3.208 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3cc(C)ccc32)cc1 260844167 GEFBFJGGCYJIJL-XMMPIXPASA-N 466.559 3.455 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1Cl 408560342 OPJROJLPEYEIQF-CQSZACIVSA-N 468.959 3.405 0 40 JGAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 408592834 OVCKIDOTYGEKBY-MRXNPFEDSA-N 460.552 3.490 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 408662796 PMIWVBYNBMMCEI-LJQANCHMSA-N 452.507 3.405 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408665486 RRLJTVFHQSDQNU-LQOLNCQKSA-N 465.333 3.307 0 40 JGAB COc1cc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc(OC)c1OC 409018269 SUEHAPQGKLXXNE-UHFFFAOYSA-N 485.556 3.053 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1OC 409115000 JKPUTKBWCDXERF-KZVLXBEFSA-N 475.614 3.421 0 40 JGAB Cc1noc(C)c1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccs1)C[C@@H]2c1ccccc1 585107350 TXKYIIDGCDVBKU-YKSBVNFPSA-N 451.548 3.390 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cccn1 585280477 OECRXNHCOQDISX-SANMLTNESA-N 485.556 3.142 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCn1ccnc1C 585281753 QSTFNFLUBKFEEP-MHZLTWQESA-N 499.583 3.369 0 40 JGAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2nc3ccccc3n(C)c2=O)Cc2ccccc21 643555267 XSPJOTWQKXSUCP-UHFFFAOYSA-N 489.620 3.291 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN(C)C3CCCC3)CCO2)C1=O 643557401 SPCAHMIBZDZEPC-HHHXNRCGSA-N 471.642 3.112 0 40 JGAB COc1ccc(CN(CC(=O)Nc2ccc(OC)cc2OC)C(=O)Cn2nnc3ccccc32)cc1 1419149 BCVBEAUSHKHWLX-UHFFFAOYSA-N 489.532 3.125 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1Cl 2276302 GNSACJDFUHTBNJ-FNGUVFISSA-N 498.988 3.469 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 2624288 RIVVRLIUBZYKKH-UHFFFAOYSA-N 467.576 3.146 0 40 JGAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1OC 2633558 ZQQICBXVDCNXHO-UHFFFAOYSA-N 490.541 3.233 0 40 JGAB COc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)N1CCOCC1 3554129 QLWHIFLREPSIOM-VQHVLOKHSA-N 450.944 3.330 0 40 JGAB CCOc1ccc(/C=C/C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1OCC 6163079 VYDSIBJKHCYORS-FMIVXFBMSA-N 457.523 3.417 0 40 JGAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2)C1=O 8634804 NFKXYHWYDBQKAE-HXUWFJFHSA-N 464.747 3.228 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1 8825696 MKPKZAPMRVIZTN-UHFFFAOYSA-N 493.585 3.017 0 40 JGAB CSc1nsc(SCC(=O)Nc2ccc(S(=O)(=O)c3ccc(Cl)nn3)cc2)n1 9028188 KKURWDJFNFLWCG-UHFFFAOYSA-N 474.014 3.267 0 40 JGAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1c(OC)cccc1OC 9142369 XNYZKBXXWLEVFS-UHFFFAOYSA-N 457.581 3.408 0 40 JGAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc1ccccc1SC 9509763 AKEXQUZWTIMXMZ-KRWDZBQOSA-N 462.593 3.451 0 40 JGAB Cc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 9550259 ZJJVXIWZHCJIQT-GOSISDBHSA-N 450.944 3.379 0 40 JGAB COc1ccccc1CCNC(=O)Cc1csc(NC(=O)c2ccc(OC)c(OC)c2)n1 9628161 VRKDFCCUYRIFBI-UHFFFAOYSA-N 455.536 3.323 0 40 JGAB biogenic COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 9684033 FDKIBAOCXPSKJQ-ROUUACIJSA-N 473.595 3.405 0 40 JGAB C[C@@H](CSc1nc2ccccc2s1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 9712985 WGUWBBMMODZVSF-SECBINFHSA-N 466.386 3.224 0 40 JGAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9724042 NIBBHVXTTIAJBQ-AREMUKBSSA-N 491.569 3.202 0 40 JGAB O=C(CSc1nnc(NCc2ccco2)s1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9727379 AHVOSVRXMDAGGE-OAHLLOKOSA-N 470.642 3.184 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3F)n[nH]2)cc1 9837219 BNGOHBBDJQSFHL-CYBMUJFWSA-N 463.560 3.417 0 40 JGAB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OC 9973208 MMBCMWWWETWEHE-DEDYPNTBSA-N 494.569 3.369 0 40 JGAB CCOC(=O)[C@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F 11859189 CAQJWISJKQZUQM-JUXOCIIHSA-N 474.439 3.323 0 40 JGAB O=C1C[C@H](NC(=O)N2CCn3cccc3[C@H]2c2ccccc2F)CN1c1ccc2c(c1)OCCO2 12361890 OKLCJYPXMUXODS-SSOJOUAXSA-N 476.508 3.319 0 40 JGAB O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc2c(c1)OCO2 12376466 CVIIZIOAYADPTH-UHFFFAOYSA-N 455.470 3.299 0 40 JGAB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)cc1 12814422 SKNKGMVNCXDSQZ-HNNXBMFYSA-N 475.636 3.414 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)N(C)C)cc1 12982070 OFMQQHUWXFNGGB-AREMUKBSSA-N 493.629 3.475 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1 12984055 WPXLEHABYJIZSE-QFIPXVFZSA-N 452.532 3.151 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1F 12989550 QAISQZJNMLFBDH-LBPRGKRZSA-N 466.439 3.385 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nnc1C1CC1 13121169 RTCUOWNOGDFUSW-UHFFFAOYSA-N 479.628 3.089 0 40 JGAB O=S(=O)(c1ccc2c(c1)N(Cc1ccccc1OC(F)F)[C@@H]1CCCN21)N1CCOCC1 13149929 MRIFSFGCFAIQRI-OAQYLSRUSA-N 465.522 3.255 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 14077814 FAJFMGCVMMSISL-NRFANRHFSA-N 475.611 3.420 0 40 JGAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 14118803 CBVPJZYLOUZNRL-UHFFFAOYSA-N 452.565 3.428 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 14169725 PRWUKTIOTXHANW-SFHVURJKSA-N 479.558 3.018 0 40 JGAB CCCOc1ccc(/C=C/C(=O)OCC(=O)N(CCC(N)=O)c2ccccc2)cc1OCC 14679952 WFZHCUOIPRYQHV-ACCUITESSA-N 454.523 3.339 0 40 JGAB O=C(c1cccnc1)N1CCCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 19819221 GJDALPJEHVZKTJ-UHFFFAOYSA-N 451.504 3.247 0 40 JGAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 19824709 TYFUUZHEERAVHO-UHFFFAOYSA-N 494.661 3.178 0 40 JGAB Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2)c1 20097938 FFBPZBKFLFVDOT-UHFFFAOYSA-N 491.679 3.113 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1cccc(Br)c1 20675003 PFGGTRDLMFLXFL-MOPGFXCFSA-N 456.340 3.214 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)c(C)n1C[C@H]1COc2ccccc2O1 21868141 ZULNTCSQNDYOFE-IBGZPJMESA-N 483.542 3.388 0 40 JGAB COc1cc(-c2nc3c4c(ncn3n2)Oc2n[nH]c(C)c2[C@@H]4c2cnn(C)c2)ccc1OC(F)F 22716865 YKYHICSUUVIMHS-INIZCTEOSA-N 480.435 3.452 0 40 JGAB COc1ccc(C[C@H](NC(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(OC)cc2)cc1 23865940 VDHAIFUPLKWXFX-RDGATRHJSA-N 486.634 3.003 0 40 JGAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1cc2c(ccc3ccccc32)[nH]1 31409532 MWRKUXZBDBILCR-UHFFFAOYSA-N 465.531 3.045 0 40 JGAB COc1c2c(c(NC(=O)/C=C/c3cc4cccc5c4n(c3=O)CCC5)c3c1OCO3)CCN(C)C2 32123954 HYDCXFBVEMHLNG-CMDGGOBGSA-N 473.529 3.325 0 40 JGAB biogenic COc1ccc(-c2noc(CN3CCN(C(=O)c4[nH]c(C)c(C(=O)OC(C)C)c4C)CC3)n2)cc1 32889294 YYTVPSPAWLRDGF-UHFFFAOYSA-N 481.553 3.213 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1 32909871 HPYYYZMJNCHUGW-OAHLLOKOSA-N 483.587 3.321 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 32910955 ZXTQYJZBVABHOQ-YADARESESA-N 485.556 3.359 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ncc(-c3ccccc3)o2)cc1 32912008 JBGRVIFEBOANOP-UHFFFAOYSA-N 455.536 3.261 0 40 JGAB CC(C)CN(Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(F)(F)F 32926930 RUEZEOQUMRWMTJ-UHFFFAOYSA-N 467.535 3.462 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cc3ccc(C)cc3[nH]c1=O)N(C(=O)N1CCOCC1)CC2 35314779 GOWNLKFTDZPCKG-DEOSSOPVSA-N 463.534 3.253 0 40 JGAB Cc1ccc(C(=O)N2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1NC(=O)c1ccco1 35326050 PTCGPXYTZZKNQK-OALUTQOASA-N 466.582 3.103 0 40 JGAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cc(C(=O)O)c(F)cc1F 40156797 JCUFERBIJWAGKF-UHFFFAOYSA-N 450.213 3.013 0 40 JGAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c3ccccc3C(=O)N2C)cc1 40266224 FKHWHNAZVBDFJO-RPWUZVMVSA-N 493.585 3.495 0 40 JGAB COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1 41086083 TXNWOXAGCXSNLE-UHFFFAOYSA-N 468.520 3.269 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C[C@@H]3CCCO3)cc2c1 57607106 PRKBSHWKPLYJHZ-DEOSSOPVSA-N 488.592 3.315 0 40 JGAB C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 58171785 QQDLNOHAFMVKNX-JTHBVZDNSA-N 453.606 3.102 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 62566463 PZRUZZYBOIPJQF-DWXRJYCRSA-N 487.556 3.395 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)c1 67218355 WTWZNUPMBHEZLC-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB COc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)c(OC)c1 72270800 GPPHCTRMWAIATP-LJQANCHMSA-N 458.536 3.234 0 40 JGAB CCc1cc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)oc2cc1O 89282999 PKXSBOFAJQONSV-UHFFFAOYSA-N 462.955 3.221 0 40 JGAB CCOC(=O)/C=C1/SCC(=O)N1CCSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 96889627 CVYBSYZHXMLMRW-KGENOOAVSA-N 497.598 3.466 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 98063917 JZDLAUSYEAFGDD-FDDCHVKYSA-N 484.549 3.384 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)CC1)C(=O)O 100775701 VMYAOGINVNZJQD-MUJBESKKSA-N 483.650 3.464 0 40 JGAB Cn1[nH]c(-c2ccc(Cl)cc2)c/c1=N\C(=O)Cn1nnc(-c2ccccc2Br)n1 102906677 CXSAKCVXYJKYEF-OQKWZONESA-N 472.734 3.217 0 40 JGAB O=C(Cc1ccccc1)N[C@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 104123395 DWGISBCDQKLHPH-TWOQFEAHSA-N 454.785 3.323 0 40 JGAB CC(=O)O[C@H]1CC[C@@]23[C@@H](OC(C)=O)O[C@@]4(CC[C@]2(O)C1)[C@@H]3CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@H]14 119088132 XZUMWGRIRBKDLD-VKRAYMOZSA-N 488.577 3.197 0 40 JGAB COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1 141306328 VMOGAHXZOIJXKR-HXUWFJFHSA-N 473.529 3.382 0 40 JGAB CC(=O)OC[C@@H](CCC[Sn](Cl)(Cl)c1ccccc1)OC(C)=O 195761891 VATRJNXLYIAHPC-RASHCQHBSA-L 453.938 3.088 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 222713294 XSXLACMPUXKKSH-UHFFFAOYSA-N 474.510 3.339 0 40 JGAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2ccncc2)cc1 222961294 YVRKCWVWPSXCFU-LJQANCHMSA-N 477.561 3.384 0 40 JGAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223529684 OEFLATXHPCSAMI-OAQYLSRUSA-N 487.666 3.391 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c1 224512139 IIIFKNGSBCXIJC-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224755848 KLOCZRHGRJFYSN-NRFANRHFSA-N 473.639 3.321 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)c1 225923436 WHZUQSQYTMSUQH-HXUWFJFHSA-N 459.587 3.192 0 40 JGAB CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 226058457 GCCBVHGPAPDWPT-UHFFFAOYSA-N 490.969 3.057 0 40 JGAB C[C@]12C[C@@H](c3ccc(F)cc3)N(C(=O)c3ccnc(N4CCOCC4)c3)[C@H]1CCCCC(=O)N2 257308534 TXCIYJZVUOGTFQ-MCEYFSPLSA-N 466.557 3.462 0 40 JGAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnn(C)c3)C2)ccc1Cl 257313102 URBCXRQTVSXEDU-XMMPIXPASA-N 461.006 3.292 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2C)cc1 260907917 UBVMDPRIOVGZRY-FQEVSTJZSA-N 466.559 3.455 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)C(=O)NC1CCCCC1 408613478 UNNYTWVQLFQDHN-OAQYLSRUSA-N 485.650 3.409 0 40 JGAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(OC)cc1OC)N1C(=O)c2ccccc2C1=O 408654245 BAYNFQFMVZVXJT-LJQANCHMSA-N 454.479 3.041 0 40 JGAB COc1ccc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1 408654822 GWMQRKJAJHSVBG-UHFFFAOYSA-N 454.479 3.042 0 40 JGAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657968 KIDHXRLRDPRQDC-HPSDOGTCSA-N 483.746 3.004 0 40 JGAB Cc1ncccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643578975 NTTRRDLQUKADCR-UHFFFAOYSA-N 451.567 3.310 0 40 JGAB O=S(=O)(NC[C@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1)c1ccccc1 1565553405 XRGKYRJIIZRBCR-QGZVFWFLSA-N 458.609 3.435 0 40 JGAB O=C1CN2CCN(C(=O)COc3ccccc3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594551 LCHGNKVJVWBDGM-QFIPXVFZSA-N 457.530 3.276 0 40 JGAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 1805134 XZQCGUPBWQKBPM-CNSVBDKNSA-N 486.952 3.217 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)NC[C@H]1CCCO1 2620252 FBVYAZQLDJXKST-LJQANCHMSA-N 458.470 3.092 0 40 JGAB CCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OCC 2703453 IMGCSXUIXSYPOD-UDWIEESQSA-N 453.520 3.180 0 40 JGAB CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCCCC3)c2)cc1 3352234 YONWSAYMIIVNLM-UHFFFAOYSA-N 456.973 3.170 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)nnc12 3375507 AWEHWQYRAVEZBH-CYBMUJFWSA-N 451.508 3.302 0 40 JGAB COc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 3530222 QCLABUCHFAZEFP-UHFFFAOYSA-N 490.361 3.259 0 40 JGAB CCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3546429 FQCSVNGLZNKZPH-HXUWFJFHSA-N 470.620 3.370 0 40 JGAB CCOC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)(NC(C)=O)C(=O)OCC 4683563 AIHVUEYJDRTUHZ-UHFFFAOYSA-N 452.507 3.291 0 40 JGAB Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2c1C 6410180 HSBVZKJJMTYGBA-UHFFFAOYSA-N 479.396 3.481 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(I)cc3C)cc2C1=O 8721821 OTZXWSCJODGZMS-UHFFFAOYSA-N 478.286 3.484 0 40 JGAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8762501 LIFTVMVLFNUYHQ-YLJZTEMXSA-N 453.608 3.090 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)s2)n1 8830514 OLLHUJDPFSNKKD-GFCCVEGCSA-N 474.593 3.025 0 40 JGAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(OCc3ccccc3)cc1)C2=O 9125113 IILNMZOKAQJBSZ-WXTAPIANSA-N 479.533 3.248 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc2ccccc2o1 9466770 LJPXIBYUWNRBRV-LFAOLKIESA-N 462.911 3.390 0 40 JGAB O=C(c1ccc(Br)cc1)[C@@H](C(=O)N1CCN(c2ccccc2)CC1)n1ccccc1=O 9597222 XBAMMCQRLVQEAK-QFIPXVFZSA-N 480.362 3.384 0 40 JGAB O=C(c1cc2cc(Cl)ccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9620084 GTHUVUAUJYCMAC-UHFFFAOYSA-N 476.938 3.394 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CC[C@@H]2CCCC[C@@H]2C1 9637192 ISZYXDQGYHVINQ-AZUAARDMSA-N 462.612 3.287 0 40 JGAB COc1ccc(Cn2c(=O)c3ncccc3n(Cc3ccc(Br)cc3)c2=O)cc1 9660622 WXZFVWSLAWWVPC-UHFFFAOYSA-N 452.308 3.426 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CC(=O)Nc2ccccc21)c1ccc(Cl)c(C(F)(F)F)c1 9699448 HTXPXSSABXIODJ-UHFFFAOYSA-N 461.849 3.110 0 40 JGAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c(=O)c12 9949149 HREWPSRATRBSIZ-IBGZPJMESA-N 485.631 3.392 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)C(C)C)cc1 10903310 UDQKIXOASCFAFL-DEOSSOPVSA-N 468.623 3.476 0 40 JGAB CCc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341937 DFLIGFJZCHNFDX-INIZCTEOSA-N 464.389 3.075 0 40 JGAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 12473619 VKSHZMUQTMETEA-OAQYLSRUSA-N 495.580 3.406 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)c3cccc(C(F)(F)F)c3)n2)o1 12476364 XTKITDPFXGQIMU-UHFFFAOYSA-N 464.448 3.208 0 40 JGAB CCCS(=O)(=O)Nc1cccc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)c1 12526132 ZNEPGKFMXZZCFY-HUUCEWRRSA-N 452.602 3.156 0 40 JGAB COc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)cc1 12559696 RVAYAUXTMIDHDL-JOCHJYFZSA-N 468.579 3.123 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)C(=O)NCc1ccc2c(c1)OCO2)c1cccnc1 12641657 XQVWQIOZQPNCDU-QHCPKHFHSA-N 488.544 3.116 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1 12682863 NVZYNPOVHDPNBR-UHFFFAOYSA-N 490.438 3.083 0 40 JGAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12914608 SKVYOHVNSHQVBU-LXGFQCHUSA-N 499.599 3.485 0 40 JGAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13117150 PHRAVCMXUYUXAX-UHFFFAOYSA-N 461.613 3.396 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2cccs2)N(C)C)cc1S(=O)(=O)NC1CCCC1 13121455 HPIWVQUABAJRFZ-QGZVFWFLSA-N 451.614 3.010 0 40 JGAB O=C(CNC(=O)c1ccccc1F)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 14200025 UKXSLMOFWRGMGW-UHFFFAOYSA-N 453.923 3.022 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)o2)cs1 14236564 NUAVBAYIIHERKG-GASCZTMLSA-N 475.592 3.439 0 40 JGAB CSCC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022228 JSVOZEOWFUBAIM-FDGPYGQJSA-N 469.994 3.056 0 40 JGAB O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 16090853 FBKRCFBHPMCHDR-UHFFFAOYSA-N 482.933 3.195 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19372520 DDPVNNVUXXWPTF-HNNXBMFYSA-N 498.967 3.481 0 40 JGAB COc1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)ccc1OC(F)F 19602753 FTUNKDYFSGMDRG-UHFFFAOYSA-N 453.873 3.347 0 40 JGAB CCOC(=O)C1CCN([C@@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1 19830893 SRHOTNJYWONRLQ-OAHLLOKOSA-N 488.176 3.119 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19860770 VGBLDEPYNCQUPM-QGZVFWFLSA-N 450.944 3.307 0 40 JGAB Cc1cccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 19941212 MONUXAJBVJDCBY-USXNREEHSA-N 487.597 3.302 0 40 JGAB O=C(COc1ccc(F)cc1)N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 20113994 SQHYWYFBTZVUBR-MNVSYLFESA-N 488.774 3.298 0 40 JGAB biogenic Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1 22528620 SJOJEXJQSJPZAL-UHFFFAOYSA-N 474.517 3.356 0 40 JGAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)c1C 22822163 RXHSFSNFVMJBJJ-UHFFFAOYSA-N 479.046 3.125 0 40 JGAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CC1 23968086 BPNQNGPUEQSJBK-KRWDZBQOSA-N 465.579 3.308 0 40 JGAB O=C(c1cc(I)cc(I)c1O)N1CCCCC1 25043206 OYCVTKIGLUVQFZ-UHFFFAOYSA-N 457.049 3.228 0 40 JGAB CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCCC1 26114840 BNQLRDVNCRTZFV-UHFFFAOYSA-N 459.637 3.151 0 40 JGAB Cc1cccnc1NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 27651287 BRCFTZBWFCIPQI-GOSISDBHSA-N 451.552 3.455 0 40 JGAB COc1cccc(-n2ccnc2SCC(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1 29843673 OLEGTTSNTHTGOS-IBGZPJMESA-N 458.609 3.224 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)ccc1Cl 32740898 FMMIAEIAVWVPAI-AWEZNQCLSA-N 479.027 3.377 0 40 JGAB Cc1ccc(OCc2nc(C(=O)OCc3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1 32841459 WDGXVIKCZNDOMY-UHFFFAOYSA-N 488.587 3.408 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 33467025 STPUBEQFIKKKKE-ZAQQZEBGSA-N 451.548 3.294 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)c1ccc(F)c(F)c1 40161715 IUHOFRGAOYFDOI-JTQLQIEISA-N 452.460 3.005 0 40 JGAB O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1)NCc1ccccc1COc1ccccc1 48310545 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CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1OC 679160 VCDHTTNDKNPAIU-JYRVWZFOSA-N 497.241 3.179 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)Cn2nnc(-c3ccccc3F)n2)c2ccc(C)cc2)cc1 887741 JOPUMSOULZYEMN-UHFFFAOYSA-N 488.523 3.146 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCCC[C@@H]3C)o2)c1 2619277 WBTMSOUNCWJBIY-HNNXBMFYSA-N 452.602 3.260 0 40 JGAB Nn1c(SCC(=O)Nc2ccc(Br)cc2Br)nnc1-c1cccnc1 3272200 WKTVJJLISAZMFP-UHFFFAOYSA-N 484.177 3.310 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1cc(F)ccc1F 3377640 ZOBZIZUTNDRLOB-UHFFFAOYSA-N 463.462 3.242 0 40 JGAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)C2=O)cc1 3453390 BLRLOAUUMJZJCO-XMMPIXPASA-N 468.579 3.039 0 40 JGAB CCOC(=O)CC(CC(=O)OCC)NC(=O)c1ccc(N(C)C(=O)OCc2ccccc2)cc1 4994679 VPACUMBBDWXKKK-UHFFFAOYSA-N 470.522 3.464 0 40 JGAB CC(C)C[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6134988 SWUYAJBWYQZSMM-AWEZNQCLSA-N 466.007 3.454 0 40 JGAB Cc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1ccc(F)cc1 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O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9642342 UIUKUWQMPXXJMM-FQEVSTJZSA-N 490.589 3.224 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cc(C)cc(C)c2)cc1 9745540 BNUVDNUYGHRWSV-FQEVSTJZSA-N 473.595 3.000 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1OC 10041343 OURFLLHNBGAJRR-XYOKQWHBSA-N 481.578 3.201 0 40 JGAB CCc1ccccc1NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 11021548 BQOCTIPUWHUUGZ-UHFFFAOYSA-N 488.635 3.370 0 40 JGAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(F)cc2s1 12140795 IEQJOSGLSHLJRI-UHFFFAOYSA-N 476.599 3.428 0 40 JGAB Cc1cccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)CC2)c1 12767748 CVPPNWPRYOZMPA-UHFFFAOYSA-N 469.651 3.357 0 40 JGAB C[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1nc(-c2ccccc2)cs1 12782152 XORSJWDMGYWAGW-OAHLLOKOSA-N 451.504 3.496 0 40 JGAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12871118 UQJJMPXDUTUAFF-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 12974428 KMBOSMBZNLRWJO-HHHXNRCGSA-N 488.544 3.103 0 40 JGAB CC(C)(C)N(Cc1ccccc1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12984546 XYWXATMXFUOMBI-UHFFFAOYSA-N 461.603 3.349 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 12987848 LEFFUANBNGUYTF-UHFFFAOYSA-N 493.576 3.470 0 40 JGAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cccc(Cl)c1Cl 13040525 BHMUPSQOLZFVJA-HNNXBMFYSA-N 486.421 3.473 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc(CC)c1C 13096590 GWRKXQJMPAQXLE-UHFFFAOYSA-N 474.457 3.158 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)ccc1OCc1ccccc1 13164080 XCWQGPXOBPYIAH-NDEPHWFRSA-N 485.540 3.284 0 40 JGAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 13164216 VORUUENPIFKHJJ-GOSISDBHSA-N 482.237 3.176 0 40 JGAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 13498820 CVVNGJDTWCYZQF-HSZRJFAPSA-N 482.585 3.074 0 40 JGAB 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CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1Cl 32674208 OFKUZUBLOXLYOD-GOSISDBHSA-N 454.379 3.415 0 40 JGAB COCCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 32819189 FJQRHGUPRSUZDJ-UHFFFAOYSA-N 450.626 3.441 0 40 JGAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 32857632 OVGPWQOLVKWARS-ORAYPTAESA-N 459.549 3.373 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 32975523 XWMSVXUXTDYBCP-GJZGRUSLSA-N 452.960 3.423 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)C(=O)c1ccc2c(c1)NC(=O)CO2 32986296 DXKIASZCFDEKKA-CVEARBPZSA-N 486.546 3.009 0 40 JGAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)NCCCN1CCOCC1 33406789 VNATTZOVBANMGI-CSKARUKUSA-N 474.561 3.162 0 40 JGAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1 33693010 UUBOZGHALPXEID-AWEZNQCLSA-N 457.531 3.114 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35388199 ASKMCLIFMYHDKL-UHFFFAOYSA-N 471.535 3.483 0 40 JGAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)Nc4ccccc4)N=C3O)CCOCC2)cc1 36595006 XAMKEWXSCXDESD-OAQYLSRUSA-N 451.523 3.287 0 40 JGAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1nnc(NS(=O)(=O)c2ccccc2)s1 40139411 YTBFVRJNUXDPJC-UHFFFAOYSA-N 482.469 3.346 0 40 JGAB Cc1ccc(C)c(Cn2nc3n(CCC(=O)NC4CCCCC4)c(=O)c4ccccc4n3c2=O)c1 48988750 UCHQZYLJRQUFHH-UHFFFAOYSA-N 473.577 3.315 0 40 JGAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4cc(C)c(Cl)cc4OC)nc23)c1 49008458 DTGCIFACUWVIQH-UHFFFAOYSA-N 469.885 3.301 0 40 JGAB CC(C)C[C@@H]1N[C@H](C(=O)NCCN2CCOCC2)Cc2cn(Cc3ccccn3)c3cccc1c23 49171660 WQWASSVMSSWOOU-DQEYMECFSA-N 475.637 3.135 0 40 JGAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)cccc2C(=O)N2CCSCC2)cc1 58174879 MGEDLFOJWAWZJY-UHFFFAOYSA-N 475.636 3.467 0 40 JGAB COC(=O)c1cccn1C1CCN(C(=O)CN(C)C(=O)c2ccc(Br)s2)CC1 65605178 SUNGWCBNHFJGEA-UHFFFAOYSA-N 468.373 3.034 0 40 JGAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)N4CCOc5ccc(C)cc54)nc23)c(C)c1 67255652 BEMMQORTEXXGFR-UHFFFAOYSA-N 461.547 3.393 0 40 JGAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCCCCc3nnc4ccccn34)cc2O1 95476705 HBURURNQANKEGL-UHFFFAOYSA-N 452.511 3.087 0 40 JGAB C[C@@H](C(=O)NCc1nc(-c2cccc(Cl)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222567522 DQQHALMODLJSGO-NSHDSACASA-N 470.885 3.139 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222616556 UFHICGXKRPSJKZ-QGZVFWFLSA-N 477.602 3.053 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 223528432 UAIHTTCWGLIXKA-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(Cl)c(C(=O)OC)c3)n2)cc1 223615322 UAVZFMIPLRHJCW-UHFFFAOYSA-N 451.888 3.054 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223764173 NQKYQPMIDHKXOM-GOSISDBHSA-N 480.030 3.294 0 40 JGAB COc1cccc(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 224178500 OEVPNNCVHAXTNC-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224239821 ZSUBYSDDDIJZAB-FQEVSTJZSA-N 480.030 3.358 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224293101 BYNYIKACLNCTKB-FQEVSTJZSA-N 491.629 3.398 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225432364 KXTIVYVAONCLAO-NHCUHLMSSA-N 473.639 3.136 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225726158 JKUVMRQRWDFVCN-QFIPXVFZSA-N 459.612 3.093 0 40 JGAB COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@H](OC(C)=O)[C@@H]21 230106540 FEMTVABTBAWCEK-JCKJGOETSA-N 462.539 3.273 0 40 JGAB biogenic,in-vitro CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12 245236926 WTGFPVYQFNVVAD-ZUJXOXRCSA-N 490.628 3.080 0 40 JGAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257211211 BXXJTYXPHZWAKV-FQEVSTJZSA-N 461.562 3.226 0 40 JGAB CN(C)C(=O)c1cnn2c([C@H]3CCCCN3C(=O)COc3ccc(CN4CCCC4)cc3)ccnc12 257238752 HMKBDPHGFAGHPO-HSZRJFAPSA-N 490.608 3.160 0 40 JGAB COc1ccc(CNC(=S)Nc2nc(N3CCOCC3)cc(N3CCCC[C@H]3C)n2)cc1 260720567 SKTNSAQXTJLBFJ-QGZVFWFLSA-N 456.616 3.187 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(C)cc32)cc1 260844240 IIGLQGUMRKCVFT-XMMPIXPASA-N 484.549 3.458 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(I)cc2)cc1Cl 408554988 WCGDYYZXCFTWHQ-SNVBAGLBSA-N 494.738 3.259 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 408671353 XXSRXIRQLOKYRF-IBGZPJMESA-N 482.533 3.433 0 40 JGAB Cc1cc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br 408702750 CRLOSQPQCYRZOG-ZDUSSCGKSA-N 469.357 3.322 0 40 JGAB O=C(Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21)NC[C@H]1CCCO1 409135676 RQPQGWIFQPPPMN-LLYLVAKQSA-N 464.341 3.023 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 409194855 DDSJSWDUTXADLN-CYBMUJFWSA-N 488.347 3.386 0 40 JGAB C[C@H](NC(=O)CCN1C(=O)NC2(CCCC2)C1=O)c1cccc(NC(=O)Cc2ccccc2F)c1 514830241 VBSZWEWVFUAGJY-KRWDZBQOSA-N 480.540 3.439 0 40 JGAB COc1cccc(CNC(=O)CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1OC 585272687 VLHBCWXIMFGMMT-UHFFFAOYSA-N 477.001 3.496 0 40 JGAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc4nn[nH]c4c3)CC2)C(=O)N1 643571260 BGYSQZGJSCXTAT-GOSISDBHSA-N 461.566 3.490 0 40 JGAB CCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccccc2)n1 1080881 NJHPHHSMRDNFTH-UHFFFAOYSA-N 467.429 3.467 0 40 JGAB CC(C)(C)NC(=O)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 3355712 CPRPZDXMBCIVER-GOSISDBHSA-N 467.551 3.496 0 40 JGAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CCCCC2)nn1 8298869 TVCHPPBXPICPCB-SDUSCBPUSA-N 450.631 3.069 0 40 JGAB biogenic,in-vitro COc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)C2=O)cc1 8705615 FVQATRONBWPYSH-NRFANRHFSA-N 463.515 3.266 0 40 JGAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc3)ccc12 8744771 IKBCBCMZVYFAGN-UHFFFAOYSA-N 466.490 3.462 0 40 JGAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1 8755637 UHMQUFWYTQLCHP-HXUWFJFHSA-N 470.620 3.273 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(Cc4csc(C)n4)o3)ccc21 8965698 LBFMJDJBYCLDQO-UHFFFAOYSA-N 464.594 3.113 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1 9128554 XOTWOEMCUWSLRU-SDNWHVSQSA-N 490.578 3.278 0 40 JGAB COCCNC(=O)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2 9206209 XXTONSWEKYWXPB-UHFFFAOYSA-N 486.981 3.455 0 40 JGAB Cc1ccccc1NC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C 9264059 ADRNRKVYDBJYLV-CQSZACIVSA-N 453.524 3.153 0 40 JGAB O=C1CCCCCN1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccn1 9285746 CPBNQOUVVSLAIC-UHFFFAOYSA-N 462.579 3.246 0 40 JGAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)c1 9292372 XVEAUMQBJVHWAA-GOSISDBHSA-N 460.280 3.110 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9337769 NXZVOSWKOFJFOB-JOCHJYFZSA-N 482.606 3.219 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1OCC 9373185 VHRZLIJEWJUJPK-UHFFFAOYSA-N 470.309 3.098 0 40 JGAB COc1cc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc(OC)c1OCC(N)=O 9513036 TZUSEKMRIOUAGQ-FQEVSTJZSA-N 458.561 3.479 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4c3OC(C)(C)C4)cc2)n1 9572569 VNHIVAIEXPDGDQ-UHFFFAOYSA-N 468.535 3.317 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1cccn1C 9579705 XSNJPVZZKWRPEU-QFIPXVFZSA-N 474.627 3.374 0 40 JGAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccn2)CC1 9639030 JQZPMSWPIYHNLB-UHFFFAOYSA-N 482.993 3.449 0 40 JGAB Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)co1 9712946 PEGLWTCFOCWRCN-UHFFFAOYSA-N 489.575 3.059 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc2c(c1)OCCCO2 9713752 JMFOMMJZPNCCKO-UHFFFAOYSA-N 485.541 3.135 0 40 JGAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 9909208 XKDNBWRYPBWHDL-GOSISDBHSA-N 498.004 3.274 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C 9987885 AIPMUUXQSYLAPM-UHFFFAOYSA-N 463.408 3.305 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)c1 10315070 KGQWBTZMVTYMMF-UHFFFAOYSA-N 459.549 3.420 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10332087 HOIKTQMYEAOOPW-ZDUSSCGKSA-N 454.932 3.319 0 40 JGAB O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)Nc1ccc(N2CCOCC2)cc1 12539718 VVJQCRDZICPHGZ-OAQYLSRUSA-N 486.642 3.015 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NC[C@@H]1CN(Cc2ccccc2)CCO1 12813715 JOQUQIJBJFDDQC-JOCHJYFZSA-N 463.607 3.254 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 13633365 ILTKXSCTOQLIDG-UHFFFAOYSA-N 466.003 3.098 0 40 JGAB CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccccc3)CC2)=NC1=O 13736070 HMZFITDUOGNNQX-MHZLTWQESA-N 455.562 3.488 0 40 JGAB COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1S(=O)(=O)NC(C)C 14049032 FQKZOWWDVWVUBA-UHFFFAOYSA-N 467.975 3.124 0 40 JGAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 14129058 RQKPIFQWFBFIHA-QHCPKHFHSA-N 473.499 3.136 0 40 JGAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(-c2nnc3n2CCCCC3)cc1 15995731 SHDBSFDKVAUBRB-UHFFFAOYSA-N 482.562 3.245 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16179763 MOUUTPCTGOFLEJ-BQYQJAHWSA-N 492.580 3.055 0 40 JGAB COc1ccccc1Nc1nc(N)nc(COC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)n1 16681063 JXCNDHQAMHQVRW-LJQANCHMSA-N 460.494 3.213 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(F)cc3)c12 16993064 AHQAOLHGXBJOAH-KRWDZBQOSA-N 468.510 3.428 0 40 JGAB O=C(NCc1nnc2ccccn12)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 19603720 RWTGKIXDUNDISB-UHFFFAOYSA-N 492.380 3.284 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 22227955 HRVAYHPLDHBGAR-UHFFFAOYSA-N 487.043 3.434 0 40 JGAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(OC)c1OC 23695053 HDEDHRYWAFROKU-MRXNPFEDSA-N 482.986 3.083 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1 24611984 QJAGSSXTKAHVBV-UHFFFAOYSA-N 459.587 3.025 0 40 JGAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(OCC(F)(F)F)cc1 24759666 OOSXZSKJCUEQPY-GFCCVEGCSA-N 450.866 3.264 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Cl)ccc34)CC2)cc1 32105555 SHWKAAOUFMIMOI-OAQYLSRUSA-N 477.970 3.352 0 40 JGAB O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1 32194888 YZQRUCXEXNREPC-UHFFFAOYSA-N 467.522 3.225 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1 33469750 DFJALBTUSIYQRC-NYYWCZLTSA-N 466.481 3.454 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(I)cc2)Oc2ccc(Cl)cc21 38834863 GENKXDZYCVNOMF-OAHLLOKOSA-N 492.722 3.110 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](CN2CCc3ccccc3C2)C(C)(C)C)cc1 40146930 BPVKCZTXGHFKMV-XXBNENTESA-N 457.640 3.251 0 40 JGAB O=C(Cn1cnc2nc(N3CCOCC3)sc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F 45970422 RLEFGSHMCNYSOY-UHFFFAOYSA-N 473.864 3.001 0 40 JGAB COc1ccc(C(=O)N(C)Cc2cnn(-c3cccc(Cl)c3)c2)cc1S(=O)(=O)N(C)C 48354221 SMYSZVZGZSXIRQ-UHFFFAOYSA-N 462.959 3.057 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc4C3)nc3[nH]ncc3c2=O)cc1 51316477 JQKLJKIVDSQBTF-UHFFFAOYSA-N 461.547 3.185 0 40 JGAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C4CCN(c5cnccn5)CC4)C3)cc2n1 57774678 PGBKOIRMQZJCEI-MRXNPFEDSA-N 473.503 3.333 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3c(-c4nc(C5CC5)no4)cnn3C)cc2)CC1 58198318 WPWKCXZLGOFFSR-UHFFFAOYSA-N 470.555 3.020 0 40 JGAB COC(=O)C[C@H](c1ccc(OCC(N)=O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114680 KTXNDQRACUIFMR-GOSISDBHSA-N 489.480 3.430 0 40 JGAB biogenic CN(C)C1CCN(C(=O)c2ccc3ccc(N4CCN(C(=O)c5ccccc5)CC4)n3c2)CC1 96155990 HTZNVPGPWHGWNU-UHFFFAOYSA-N 459.594 3.068 0 40 JGAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 96309098 CFUHGYYHTNWUBP-LJQANCHMSA-N 465.623 3.278 0 40 JGAB O=C(CCc1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97943533 CTQUUPYSJVTTPS-JOCHJYFZSA-N 479.968 3.120 0 40 JGAB COc1cccc(CNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)c1 97943714 GDGFCONYQNZORC-XMMPIXPASA-N 489.576 3.035 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223121043 AUROWZVAUIXIIQ-OAQYLSRUSA-N 480.030 3.276 0 40 JGAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21 224293562 BOPWSCGRINUIAI-INIZCTEOSA-N 464.956 3.414 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCCC2)cc1 224383677 ZDRJUTCMEOXFHJ-UHFFFAOYSA-N 471.623 3.266 0 40 JGAB O=C(COc1ccc2c(c1)CCCC2)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224419623 CQLNBADRXUNMCR-UHFFFAOYSA-N 472.607 3.314 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224530422 OTMMWZXLARVMBM-HSZRJFAPSA-N 489.638 3.041 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224788122 SCGKHHNCZQTCJT-SFHVURJKSA-N 480.030 3.358 0 40 JGAB O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225548526 PEYLBJSYKLABSZ-GOSISDBHSA-N 458.971 3.243 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)s2)cc1 225737072 HUDVYXDUBZANBG-GFCCVEGCSA-N 450.517 3.146 0 40 JGAB CS(=O)(=O)Nc1cc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1Cl 225970324 DGKAYSSTWKTACF-QFIPXVFZSA-N 499.976 3.436 0 40 JGAB CC1(C)CC2(CCN(CC(=O)Nc3ncc(Cc4ccc(F)cc4)s3)CC2)CN1S(C)(=O)=O 257237363 HGCTYXQVTKPGLD-UHFFFAOYSA-N 494.658 3.338 0 40 JGAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 260759726 DIDMBABWZWLOQP-QFBILLFUSA-N 464.584 3.443 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 260943098 TWFMMBXPFXRLOS-UTKZUKDTSA-N 466.625 3.129 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)cc1 408614302 AOLLPLQLMBAXPI-KKSFZXQISA-N 471.941 3.006 0 40 JGAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652397 CMBMQLFJYUGAGQ-OLZZFSTQSA-N 460.486 3.156 0 40 JGAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c(OC)c1 408681826 TZCIFMSGXQVTTE-UHFFFAOYSA-N 450.582 3.465 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1 409089211 YSSRLTMGNUBILD-QFVBLGFASA-N 471.538 3.476 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccccc1 409127303 CIQUOXYWGJBGLV-UHFFFAOYSA-N 487.603 3.225 0 40 JGAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 409356662 GXQZACSXZDCLBQ-UHFFFAOYSA-N 466.943 3.175 0 40 JGAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)c(C)c1 585272414 IPEBNUCFMKHHPR-UHFFFAOYSA-N 481.593 3.030 0 40 JGAB Cc1cc(C)n(CCOc2cccc(CN3CCOC[C@@](O)(COc4ccc(F)cc4)C3)c2)n1 585274550 ZVUAKAMVCSOUQN-AREMUKBSSA-N 469.557 3.360 0 40 JGAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)Cc2ccc(F)cc21 643558217 LZQDPROZVONLGI-UHFFFAOYSA-N 496.583 3.290 0 40 JGAB NS(=O)(=O)c1ccc(Oc2ccc(NC(=O)C[C@H]3C(=O)Nc4c(F)cccc43)cc2)cc1 1542972063 WBSWTPVXXUYONQ-GOSISDBHSA-N 455.467 3.330 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(NC(=O)N3CC[C@@H](c4ccccc4)C3(C)C)c2)CC1 1667700127 JVTVCWZQTCUGDG-QFIPXVFZSA-N 456.612 3.423 0 40 JGAB COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)Nc4ccc(OC)cc4OC)n3)cc2)cc1 1339579 DDZNZSIIBWLHLI-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB O[C@H](COc1ccc(OC[C@@H](O)Cn2cnc3ccccc32)cc1)Cn1cnc2ccccc21 1507955 PHYMSPFAEXVBGS-PMACEKPBSA-N 458.518 3.266 0 40 JGAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccccc3c2=O)cc1 2693235 HCXOBLJJUUOSPE-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 3312127 KRYDCVLAJYDNTC-AWEZNQCLSA-N 460.490 3.170 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H](c3ccco3)N(C)C)cc2)cc1 3456940 PESGSWPXTCKWQE-QFIPXVFZSA-N 471.579 3.211 0 40 JGAB COC(=O)[C@@H](CC/C(=C/NC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 4410915 BFKSJSYHMUSWFT-MPMADDBASA-N 485.540 3.440 0 40 JGAB O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F 5080662 LKGMYKHRZLPJRT-UBFVSLLYSA-N 488.515 3.333 0 40 JGAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)NCc5ccccc5)CO[C@H]34)n2)cc1 5399063 ITCJLGJMLAZIAC-OLKYXYMISA-N 475.549 3.083 0 40 JGAB biogenic,in-vitro COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)c1 8438131 BIZJOYWPYXNNCC-PZDOZLBDSA-N 466.534 3.335 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)N1CCN(C(=O)C2CC2)CC1 8778915 CNYXLGQTEOCWEX-UHFFFAOYSA-N 496.416 3.418 0 40 JGAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccnc1 8886746 FUEJURUENAGVEU-SJLPKXTDSA-N 497.625 3.469 0 40 JGAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)Nc1ccc2c(c1)OCCO2 9384625 WVTYAQZQDPTEHQ-MRXNPFEDSA-N 486.480 3.438 0 40 JGAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9387053 BBOYVMIWYQJJGW-FCHUYYIVSA-N 465.575 3.348 0 40 JGAB COc1ccc(CCNC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1OC 9628164 KTYKZRPSONKQKR-UHFFFAOYSA-N 485.562 3.331 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1C 9634463 ZICWIFNZHVXCTB-QGZVFWFLSA-N 488.562 3.003 0 40 JGAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CSC(C)(C)C)CC1 9644738 CWUODAHNTFYRIL-UHFFFAOYSA-N 468.689 3.083 0 40 JGAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(NCc2ccc(F)cc2)s1 9666717 FDOJLNPSXATMIE-UHFFFAOYSA-N 450.542 3.226 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCCc4ccc(F)cc4)CC3)CC2=O)cc1 9667491 VJULCUYZMLUBOT-OAQYLSRUSA-N 451.542 3.085 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2F)c(C)c1 9746039 OLJHOVHXUIKSPT-IBGZPJMESA-N 475.586 3.439 0 40 JGAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 9955241 TZMLQYDYFHHGBB-UHFFFAOYSA-N 456.351 3.132 0 40 JGAB COc1cccc(NCc2nnc(SCC(=O)N(C)CC(=O)NC3CC3)n2C2CCCCC2)c1 10073108 KPEFNWLCKBDLRE-UHFFFAOYSA-N 486.642 3.233 0 40 JGAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)COc2ccccc21 11650453 YATUWLCJMFFOTB-UHFFFAOYSA-N 461.474 3.320 0 40 JGAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12483294 IXVNSTDKJUZLMR-CLOONOSVSA-N 479.556 3.378 0 40 JGAB C[C@H](c1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)N(C)C 12594917 ZOCNIKYZVIQGCN-CRAIPNDOSA-N 471.558 3.077 0 40 JGAB COc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1S(N)(=O)=O 12630505 DJFGHYHQHCLVEC-UHFFFAOYSA-N 470.164 3.181 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12686342 PNIFUWXALIWQGJ-ZWPAVUJESA-N 498.601 3.246 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)N2CCCCC2)cc1 12686574 KAMVLXCJSHGXIQ-OFNKIYASSA-N 479.577 3.163 0 40 JGAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 12780714 HRRRYPOMOYRVBP-UHFFFAOYSA-N 468.573 3.026 0 40 JGAB CCOc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc1OCC 12869491 JUBQRGNQFVDTRG-NRFANRHFSA-N 456.495 3.091 0 40 JGAB COc1ccc(NC(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1OC 12895132 ZSWCTERVQBIJLL-IBGZPJMESA-N 450.495 3.067 0 40 JGAB biogenic O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCC(C(=O)N2CCCCC2)CC1 12914530 IOLWTDIILDTHMX-UHFFFAOYSA-N 488.679 3.348 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12933489 NFPLFCPRCFELIK-QGZVFWFLSA-N 492.557 3.009 0 40 JGAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)COc2ccc(Br)cc2F)c1 12980052 XSDPKOOCLGQXFE-UHFFFAOYSA-N 481.318 3.224 0 40 JGAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 14200801 ZLEBUQNCVOPVFW-QFIPXVFZSA-N 485.540 3.171 0 40 JGAB O=C(CCn1c(=O)oc2ccccc21)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 14241705 LKFIQWNSTLXUEG-UHFFFAOYSA-N 455.536 3.036 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14245018 CWDQNBYHLLOIEB-SFHVURJKSA-N 480.011 3.199 0 40 JGAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 14271085 FYTZZHHHJLWJGB-UHFFFAOYSA-N 464.366 3.377 0 40 JGAB CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1OC 15893496 HCJDWLLFTDUMNT-UHFFFAOYSA-N 460.293 3.449 0 40 JGAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2Cl)c1 16960684 HHXHZIJHAMKNBZ-UHFFFAOYSA-N 455.927 3.189 0 40 JGAB O=c1/c(=C/c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)sc2nc3ccccc3n12 17176644 LDUXQNKIJKRESH-VOKWCDJLSA-N 478.558 3.227 0 40 JGAB CN(c1ccc(-c2csc(NC(=O)c3ccc(CN4CCOCC4)cc3)n2)cc1)S(C)(=O)=O 18086919 LMDXPJZOTDXZDI-UHFFFAOYSA-N 486.619 3.290 0 40 JGAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 20019558 FKUZVAHZDHZJCW-HZPDHXFCSA-N 450.557 3.037 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20405024 UYYHIHUBTAZCKR-UHFFFAOYSA-N 450.280 3.374 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 20459853 PFRUFIMGZKKGDE-UHFFFAOYSA-N 470.975 3.228 0 40 JGAB CCc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4C)sc3n2)CC1 21884472 QNMSHIJLBWQQJJ-UHFFFAOYSA-N 489.601 3.416 0 40 JGAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1 22932724 NVTJXWLHUMMYOX-HSZRJFAPSA-N 474.696 3.206 0 40 JGAB O=C(CN1CCOCC1)Nc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1 23957156 LLQRQGNBXMQNEH-UHFFFAOYSA-N 450.520 3.079 0 40 JGAB Cc1nc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)sc1-c1nccn1C(F)F 24928793 LKZNOZVGGFKZAO-UHFFFAOYSA-N 453.496 3.403 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 24982926 GCVAGKOLFWWHSL-HFZDXXHNSA-N 493.585 3.268 0 40 JGAB COCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 28208897 SJONTUKSZQLPLJ-UHFFFAOYSA-N 464.565 3.120 0 40 JGAB COc1cccc(OC)c1C(=O)NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1 32126925 GVKFAROHUIJJBY-UHFFFAOYSA-N 458.565 3.277 0 40 JGAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCCC3)sc21)Nc1ccc2c(c1)OCO2 32615332 VTJRYSVAAMBARO-UHFFFAOYSA-N 475.530 3.488 0 40 JGAB C[C@H](c1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36447005 IKNYTTOUUNEWBB-OAHLLOKOSA-N 476.580 3.027 0 40 JGAB CNC(=O)NC(=O)CSc1nc2scc(-c3ccc(C)cc3)c2c(=O)n1-c1ccccn1 36646097 XZRSSJHKHQCZJJ-UHFFFAOYSA-N 465.560 3.365 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1S(=O)(=O)N1CCCCCC1 39995718 MKJHXNGGLOOTBW-HNNXBMFYSA-N 473.551 3.232 0 40 JGAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1C 40081500 DAZWFRUHMYSNAW-XMQQHFNTSA-N 489.663 3.482 0 40 JGAB CC(C)(C)OC(=O)N(CCCNC(=O)NC[C@@H]1COc2ccccc2O1)Cc1cccnc1 40151585 WJBLQXFTKZDRKR-LJQANCHMSA-N 456.543 3.348 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3cccc(Br)c3)C2)s1 40157283 ASCRKIOYVXCEBM-HNNXBMFYSA-N 487.441 3.415 0 40 JGAB Cc1cccc([C@H](CNS(=O)(=O)c2ccc(Br)c(C)c2)N2CCOCC2)c1 48302517 RVHYRMNZZXTXIZ-FQEVSTJZSA-N 453.402 3.418 0 40 JGAB CCOc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 51316896 PANNFSIHAOPPJZ-UHFFFAOYSA-N 468.311 3.358 0 40 JGAB Cc1cccc(C)c1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc21 71772637 SCUWRZPNWOFPHN-SFHVURJKSA-N 468.579 3.215 0 40 JGAB O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 78958930 SAKQPEWSMAOFLG-UHFFFAOYSA-N 460.449 3.236 0 40 JGAB COc1ccc(CNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 97943716 ZJNQUOASFJOKQT-XMMPIXPASA-N 489.576 3.035 0 40 JGAB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@@H]2C(=O)N1c1ccccc1 101995706 WBYMPYPEFQRFAO-HVCNVCAESA-N 478.512 3.358 0 40 JGAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222426592 MAJMNPGERCFELX-NRFANRHFSA-N 473.639 3.321 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222578266 AKDUEWORRYGTRJ-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222946067 MOTNJXLYSXWXKY-SFHVURJKSA-N 486.421 3.313 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCSc1ccc(Cl)cc1 223153978 RUOWDQLKJXDAOA-UHFFFAOYSA-N 457.017 3.440 0 40 JGAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 223157228 YCOFPTIUZDSYAY-CYBMUJFWSA-N 462.553 3.156 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C(=O)NCCO)c2ccccc2)cc1OC 223321193 MRWYNCRNLOKWJU-AREMUKBSSA-N 462.546 3.125 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 223723071 WZWXNRUNBRCEBN-KRWDZBQOSA-N 478.611 3.351 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2c(ccc3ccccc32)o1 224456733 SEFWRESRALECJL-UHFFFAOYSA-N 480.542 3.416 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCOCC2)c1 224709793 LHIMSFATTDVNDY-UHFFFAOYSA-N 497.592 3.170 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225221220 AQODPASIAQZERK-RBUKOAKNSA-N 477.602 3.232 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225438466 IVGCXFPGEGWAMR-DEOSSOPVSA-N 487.666 3.391 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225468252 OEKZBLUKKGTBFL-DENIHFKCSA-N 459.612 3.175 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225716798 LSVNUISOVBFOKS-QHCPKHFHSA-N 473.639 3.419 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225727218 BELUFQWVLUEZKE-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB C[C@@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1 245230520 TXMYXWWXHJQKGR-HLSUJQSVSA-N 486.572 3.214 0 40 JGAB O=C(O)c1ccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2N2CCc3ccccc3C2)cc1 257251455 JQVIOYAHRGUIRN-BPHNFWMXSA-N 490.531 3.261 0 40 JGAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCCC3=O)C2)n1 257285032 PFIDZJDUUXIOFF-RUZDIDTESA-N 451.571 3.022 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260896493 NFEOPLZDKMSDRR-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408616483 GSRJYQQAXWCSGJ-INIZCTEOSA-N 486.981 3.458 0 40 JGAB COC[C@H](C)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408626402 YQCRMTGIHBTEIN-HNNXBMFYSA-N 474.501 3.369 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408631003 YYQWPDFBPHFGGF-UHFFFAOYSA-N 488.393 3.164 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 408657754 PHRPIZKIMJDZCX-SFHVURJKSA-N 471.941 3.140 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(Cl)c1 408658891 JEDLLKMFXNDFIK-XJWJWMFXSA-N 478.932 3.240 0 40 JGAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccc(Cl)cc1 408665727 QDEQKNURFLLXGB-PBFVBANWSA-N 450.878 3.447 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c(OC)c1 408667393 SVCDHPOCIIENCJ-BVZTZJLFSA-N 490.512 3.201 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc(Br)c1 409025773 WGAIGTVHGDIFPY-UHFFFAOYSA-N 480.384 3.090 0 40 JGAB Cc1ncsc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575264 NHCBRBXAXYWEHR-UHFFFAOYSA-N 457.596 3.371 0 40 JGAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1C[C@H]1CCCO1 911066 VDYGQYRQSATESL-ZJSXRUAMSA-N 474.565 3.314 0 40 JGAB O=C(NCc1ccco1)[C@H](c1cccnc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1339428 GMNCGMMSANJIHJ-DEOSSOPVSA-N 470.489 3.099 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 3215208 KEPJJQORJHOLKZ-UHFFFAOYSA-N 460.559 3.468 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3 6135822 DYYNAAZEMUNSFC-UHFFFAOYSA-N 458.609 3.390 0 40 JGAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1N1CCOCC1 9429058 DNGNFXVGOWMWQR-MRXNPFEDSA-N 472.596 3.259 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1 9515037 BYGGMXDCVIKBRK-UHFFFAOYSA-N 487.969 3.163 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 9530734 KPXVDKXOEXRCNE-UHFFFAOYSA-N 455.942 3.025 0 40 JGAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)ccc2ccccc12 9582910 XRKIYSPQCBTXGZ-UHFFFAOYSA-N 497.602 3.234 0 40 JGAB O=C(COC(=O)c1ccc(O)cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9632249 HSWDVHMTYIKGFL-UHFFFAOYSA-N 466.943 3.406 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1 9738714 GQAQVKKDBVVLNN-UHFFFAOYSA-N 485.540 3.479 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(c2nc3ccccc3s2)CC1 9782654 HEGVRKAQXXERQU-UHFFFAOYSA-N 460.559 3.074 0 40 JGAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccnc2)cc1 9934271 IWPOPRZLPFLSIT-NRFANRHFSA-N 458.474 3.234 0 40 JGAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1ccccc1-n1cnnn1 9987726 YUMZORBGODKHIC-UHFFFAOYSA-N 483.531 3.425 0 40 JGAB Cc1cccc(C)c1OCC(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 11914029 ADQIVIXIAOFJHT-OAHLLOKOSA-N 456.358 3.254 0 40 JGAB CN(C)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)c(Cl)cc1Cl 12413978 DXDRVZBLILFCFD-IBGZPJMESA-N 486.421 3.047 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12476452 YPBFJDGDWJUXDN-OAHLLOKOSA-N 472.952 3.465 0 40 JGAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12486231 NWTVCAZCYGWHEO-RCZVLFRGSA-N 475.545 3.388 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nc(O)cn3C)ccc2Cl)cc1 12544776 HZSQAKFVOMCZEQ-UHFFFAOYSA-N 450.904 3.231 0 40 JGAB Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 12548352 XAXYGVDPBDEGNO-QGOAFFKASA-N 478.574 3.302 0 40 JGAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1 12605586 BRAONFPZTXGMKJ-UHFFFAOYSA-N 452.385 3.111 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1 12632044 ABSDHAWKNKUOJU-SCUMNGBJSA-N 494.683 3.387 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 12676644 RKEXDOYSYKJELI-CJZRDCOESA-N 490.629 3.192 0 40 JGAB O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[nH]2)CC1 12743092 URUAQMBQNPWQRU-UHFFFAOYSA-N 480.571 3.400 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 12777485 LABKSXDBAJQINU-GOSISDBHSA-N 474.579 3.122 0 40 JGAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@H](c1ccccc1)c1cccs1 12909601 ZKJWVQDBXWAMIW-AUUYWEPGSA-N 463.606 3.106 0 40 JGAB O=C(COC(=O)CCOc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12949116 FEDRHCBDVLPMHQ-UHFFFAOYSA-N 480.970 3.465 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 12993524 VWOVWATZDHBODQ-AWEZNQCLSA-N 494.411 3.179 0 40 JGAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 13006060 SOEOHDJYEOXKHF-AWEZNQCLSA-N 459.959 3.195 0 40 JGAB CCOc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13041112 WIAFPLAXDROLLR-UHFFFAOYSA-N 471.501 3.049 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1CSCc1nc2sc(C)c(C)c2c(=O)[nH]1 13164985 ZYHJTKIFBVPLTP-UHFFFAOYSA-N 453.567 3.252 0 40 JGAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13508549 DRKAMNHRFWUENV-XMMPIXPASA-N 461.522 3.178 0 40 JGAB O=c1cc(C(F)(F)F)nc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH]1 13564894 SXBTZRBFCIEHGA-UHFFFAOYSA-N 470.395 3.073 0 40 JGAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 14198281 FOODZJIHEQOVIY-JLSDVAMJSA-N 456.539 3.049 0 40 JGAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CC[C@H](C)C2 14505197 IGZLVILSZQRWBQ-HNNXBMFYSA-N 492.619 3.323 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cc(S(C)(=O)=O)ccc2C)c1 14637661 HKOJAHFWPMFZLS-UHFFFAOYSA-N 452.598 3.298 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)ccc1Br 14870505 ZNPBUNDDZAELIN-CQSZACIVSA-N 453.358 3.467 0 40 JGAB COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3OC)CC2)cc1 15672667 VSGAVNHYDZNJIK-WPFOTENUSA-N 493.652 3.358 0 40 JGAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1I 16025003 FGMRVTREHIIIRQ-UHFFFAOYSA-N 480.287 3.134 0 40 JGAB CCN1CCN(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2C)CC1 16300210 UJHBKOQUDADJTN-FQEVSTJZSA-N 488.629 3.315 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4Cl)CC3)CC2=O)cc1 16694745 HHHSWOCNIURVLV-KRWDZBQOSA-N 455.942 3.076 0 40 JGAB CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1 16729290 XTHYYBJDOKQBEW-QDUHJBTASA-N 498.626 3.275 0 40 JGAB COc1ccc(Cc2nn3c(=S)n(CC(=O)Nc4c(C)cc(C)cc4C)nc3[nH]c2=O)cc1 16778151 JHXXNAOIIMVILJ-UHFFFAOYSA-N 464.551 3.112 0 40 JGAB COC(=O)c1ccc2c(=O)n(CCCN3CCN(c4cccc(C)c4)[C@@H](C)C3)c(S)nc2c1 17123116 IAUBXSVMQLNOBF-SFHVURJKSA-N 466.607 3.381 0 40 JGAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)Nc1cccc(C(F)(F)F)c1 17178987 TWPUKBGXBDQPDY-UHFFFAOYSA-N 468.435 3.458 0 40 JGAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccc(N2CCCC2=O)cc1)N1C(=O)c2ccccc2C1=O 17663149 QCGOONNGAJUWJQ-NRFANRHFSA-N 477.517 3.006 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CSc3nc4ccccc4c(=O)n3[C@H](C)COC)cc2)CC1 18284850 ZEVCIBOPOAVUIC-LJQANCHMSA-N 495.649 3.477 0 40 JGAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 19236999 GRSNZIXTAIBHDL-GYKHTSFTSA-N 498.535 3.328 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)NC(=O)N[C@@H]1CC 19356485 KGSZRZYHFKKTKF-QGZVFWFLSA-N 470.599 3.177 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1 19568047 QPFUYWBAIYEUIE-QFIPXVFZSA-N 489.580 3.027 0 40 JGAB C[C@@H](OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1ccc(N2CCCCC2)cc1 21832854 FXFGGEMGIRQVTL-MRXNPFEDSA-N 454.552 3.409 0 40 JGAB CCc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)cc1 22715032 DQGQKASOFKMWMX-UHFFFAOYSA-N 456.543 3.124 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)CCCNC(=O)c3ccc(Cl)cc3)CC2)c1 25561437 XJGBNHUKZGAMOG-UHFFFAOYSA-N 459.974 3.212 0 40 JGAB COCCOC(=O)c1c(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)sc(C(N)=O)c1C 32957680 OSEKTIAGIAVDKL-UHFFFAOYSA-N 499.574 3.071 0 40 JGAB Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)sc2nc3n(c(=O)c12)CCC3 33504564 LJWWWKDHLXAXRE-NTCAYCPXSA-N 480.571 3.179 0 40 JGAB COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)sc2c1CC[C@H](C)C2 34875428 LYZCWKWZFZRTPB-INIZCTEOSA-N 457.596 3.429 0 40 JGAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)C(=O)Nc1cccc(N2CCCCC2=O)c1 49523825 SWZAELAJXPWUME-UHFFFAOYSA-N 495.555 3.341 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1 67218613 CZYZGNMYNDLVCQ-UHFFFAOYSA-N 481.505 3.477 0 40 JGAB COc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)cc1OC 67261092 INVHYVGKKMHJCR-UHFFFAOYSA-N 450.470 3.026 0 40 JGAB Cc1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)c1 97943550 YGXZUMYOVMILPX-NRFANRHFSA-N 465.941 3.110 0 40 JGAB O=C1C[C@@H](OC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1 100497688 ZHFGVJCXUUTDSS-BJKOFHAPSA-N 484.508 3.095 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1 108241113 NFLIFECGRKPCIQ-LYPXWFNGSA-N 469.360 3.171 0 40 JGAB Nc1nnc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)s1 222640487 GHPZSJSXXLTXFB-UHFFFAOYSA-N 453.387 3.316 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1cccc2ccccc12 222896028 BHZOIPZGMXNWFZ-UHFFFAOYSA-N 468.575 3.118 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1 223664416 QGHBJVRGOXTFRH-SFTDATJTSA-N 450.520 3.106 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223744708 IKVZJNVCTQFSKC-SFHVURJKSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 223827424 CYWKNLOWKCNBJH-CQSZACIVSA-N 484.309 3.363 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224529542 QQCDBUVYICZHQK-NRFANRHFSA-N 496.029 3.058 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1OC 225117290 QGZJGECXRRPRDT-UHFFFAOYSA-N 482.971 3.280 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@@H]12 245236923 WTGFPVYQFNVVAD-ZNCBMOQYSA-N 490.628 3.080 0 40 JGAB Cc1cc(N2CCC(O)(CN(C)C(=O)CC3(CC(=O)O)CCCC3)CC2)c2cnccc2n1 257227199 FOBQUQOIYHKLJN-UHFFFAOYSA-N 454.571 3.153 0 40 JGAB COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260808684 SXZXSPXYHVLSQM-LJQANCHMSA-N 489.638 3.102 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 409025651 VWNPQMSJKOWONW-UHFFFAOYSA-N 451.548 3.330 0 40 JGAB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 409331409 CGKOJFZXNVJGPD-KRWDZBQOSA-N 486.375 3.096 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 911326 PYZGXJRJLBQFEV-MZNJEOGPSA-N 474.565 3.401 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)n2CC)cc1 920660 CDBNZBDUHVREKH-UHFFFAOYSA-N 479.672 3.346 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccccc1 2049440 GOBSRCPJVUUBTE-ZHFOUCBBSA-N 465.575 3.238 0 40 JGAB CCc1nc2sc3c(c2c(=O)n1NC(=O)CSc1nc2ccccc2c(=O)n1CC)CCCC3 3227195 YDDNPIAQICTDEY-UHFFFAOYSA-N 495.630 3.491 0 40 JGAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NCc1ccc2c(c1)OCO2 3294090 FXLAAZNFLJMBEO-UHFFFAOYSA-N 485.525 3.171 0 40 JGAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccc(Cl)cc1 4791677 BWVRPSLUNHVZNS-UHFFFAOYSA-N 450.720 3.202 0 40 JGAB CCCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCCC)cc2)cc1 4917219 TVVKGOWTAKXFKO-UHFFFAOYSA-N 474.627 3.176 0 40 JGAB CCn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5cc(C)ccc5C)CC4)cc3c21 8594496 MDXFGCHJSXBLNM-UHFFFAOYSA-N 466.563 3.290 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](Cc2ncc[nH]2)c2ccccc2)cc1 9112708 RFRXODLUCYRVGL-QFIPXVFZSA-N 468.579 3.113 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N 9128009 BNFRROANNLBMJH-UHFFFAOYSA-N 452.323 3.483 0 40 JGAB Cc1ccc(-n2c(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nnc2N2CCCC2)cc1 9368191 BYDUZFOJIDYBRQ-UHFFFAOYSA-N 499.662 3.489 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9377537 SOCXFIFWWXZVEV-UHFFFAOYSA-N 479.558 3.061 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)n1 9378940 QCHIUDDSTCBDJQ-CLOONOSVSA-N 490.589 3.394 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9415105 YWWPHCMZEAYIDN-UHFFFAOYSA-N 452.898 3.470 0 40 JGAB Cc1c(NC(=O)COc2ncnc3ccc(Br)cc23)c(=O)n(-c2ccccc2)n1C 9497514 SAACBKZTMGAYRU-UHFFFAOYSA-N 468.311 3.208 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1 9507386 QULDXYFBBNVZCD-HXUWFJFHSA-N 468.044 3.089 0 40 JGAB O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9714323 NAKQGBKRKMBHEM-MDZDMXLPSA-N 462.934 3.063 0 40 JGAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1Cl 9725258 XRCHZQHFNFZQJN-QHCPKHFHSA-N 488.979 3.301 0 40 JGAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)NN4C(=O)NC5(CCCCC5)C4=O)o3)cc2C1 9730402 ORCSFVNYCYOJST-LBPRGKRZSA-N 475.596 3.301 0 40 JGAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)ccc2c1 9941724 VEOVFWYSUKBDPR-UHFFFAOYSA-N 457.552 3.170 0 40 JGAB CNS(=O)(=O)c1cccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)c1 10400433 JBQBDVBONVHAEC-MRXNPFEDSA-N 456.564 3.395 0 40 JGAB COc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)cc(OC)c1OC 11916402 AEPVTYWYELLYRT-QFIPXVFZSA-N 453.495 3.044 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 12496754 KVDWHYVAMSHSBK-IMIIHFCZSA-N 460.461 3.050 0 40 JGAB COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12527648 BPHIQLDYQVFHPF-UHFFFAOYSA-N 493.629 3.486 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)CC2)c(C)c1 12556696 LRCISPIJCPJXIT-UHFFFAOYSA-N 480.590 3.307 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C1=O 12973998 YPYAUTFMMJYYFH-LFPIHBKWSA-N 469.563 3.455 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)O[C@@H](C)C2 12997057 AKFLYLOWXGGIIQ-JTQLQIEISA-N 459.351 3.293 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC(C)C 12998671 OQOVHHFELVQOOA-GOSISDBHSA-N 460.552 3.130 0 40 JGAB Cc1cc(Br)ccc1NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 13095729 JIXFTYBDSRRJAN-MRXNPFEDSA-N 453.358 3.467 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508917 DPGRJAUEBQCLRU-VWLOTQADSA-N 475.524 3.416 0 40 JGAB CCOc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 13668810 PZAKNRUSYCRPJH-UHFFFAOYSA-N 459.612 3.191 0 40 JGAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCCOC)cc1 13838754 LIPBESNFVFBVOF-UHFFFAOYSA-N 452.598 3.382 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1 14071388 JXONGKXDJNLQNW-QFIPXVFZSA-N 487.622 3.382 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)N(C)C 15690549 XQFGNYPEVAFDRD-JOCHJYFZSA-N 473.639 3.132 0 40 JGAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 15989953 YMAHGKMTVMOTRP-VKDGWMQASA-N 480.362 3.295 0 40 JGAB CC(C)[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16024539 FUTHLWKXFLOEOP-KTIHBUSBSA-N 482.378 3.068 0 40 JGAB Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1Cl 16449963 YCVLPKPFFYUCEH-UHFFFAOYSA-N 480.750 3.166 0 40 JGAB COC(=O)c1cc(CNC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)ccc1OC 18061376 HPJNQTVMZNWOSL-CQSZACIVSA-N 450.413 3.170 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19372524 DDPVNNVUXXWPTF-OAHLLOKOSA-N 498.967 3.481 0 40 JGAB CN1CCN(C(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)CC1 19894388 WFRULRBNPKEIQF-UHFFFAOYSA-N 454.474 3.147 0 40 JGAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 20113176 TYEFIQPBRCZMMK-JXMROGBWSA-N 492.576 3.241 0 40 JGAB biogenic Cc1ccccc1N1C[C@H](c2nnc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)s2)CC1=O 20418713 XHWFZOYXNGSDOU-MRXNPFEDSA-N 489.557 3.382 0 40 JGAB Cc1sc2nc([C@H](C)Sc3nnc(CCC(N)=O)n3Cc3ccco3)[nH]c(=O)c2c1C 22749720 PYTBIGCFJXQWPV-LBPRGKRZSA-N 458.569 3.105 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCN2CCOCC2)c2nc3ccccc3s2)cc1 22998181 IPJWPOFNKNTQFU-UHFFFAOYSA-N 473.620 3.134 0 40 JGAB CCOC(=O)C1=C(CN2CCN(C/C=C/c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1 24764556 SULGVEQETJMRMX-OPATVPMHSA-N 460.578 3.189 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC[C@@H]4CCCO4)cc3)CC2)cc1 25778824 AOAXVANIJIDMPV-QFIPXVFZSA-N 458.580 3.090 0 40 JGAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1 32127057 UOLDKAPSZLKSFS-UHFFFAOYSA-N 454.596 3.435 0 40 JGAB CCOC(=O)c1sc2nc(CN(C)C)n(C[C@H](O)COc3c(C)cccc3C)c(=O)c2c1C 32809825 WQYTVERFZOJTDN-KRWDZBQOSA-N 473.595 3.061 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 32872062 HXVMUOGKWVVBGH-HXOBKFHXSA-N 498.605 3.043 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1 33257126 MUNBXQHYHIYWIU-UHFFFAOYSA-N 461.547 3.097 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 36086234 UJXAHLAIENCBSG-SJLPKXTDSA-N 465.645 3.051 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1Cl 44839265 IWCPEIRIXVUEQZ-UHFFFAOYSA-N 453.929 3.345 0 40 JGAB O=C(NCCN1CCCCC1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421228 UUQMBTAVJGBOOO-IBGZPJMESA-N 465.623 3.470 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 56896465 GLLRNAHVLIZCDJ-DEOSSOPVSA-N 470.570 3.071 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C[C@H]3CCCO3)cc2c1 57607494 URVHBKUVYCGOER-HSZRJFAPSA-N 458.566 3.361 0 40 JGAB COc1ccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1OC 67236532 YTVQUCDUEGAWQM-UHFFFAOYSA-N 468.535 3.100 0 40 JGAB COc1cc2c3cnn(CN4CCN(Cc5ccccc5Cl)CC4)c(=O)c3n(C)c2cc1OC 79495899 GJPMYGNPUBRBJF-UHFFFAOYSA-N 481.984 3.334 0 40 JGAB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Br 101112422 JBYUYUBRTHGVIE-AJNGGQMLSA-N 454.683 3.153 0 40 JGAB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1 106708486 SJHIZTCXICURKE-STZFKDTASA-N 452.532 3.469 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1cnc2ccccc2c1 113480876 NAQAXFPUGKNSRY-RDJZCZTQSA-N 450.589 3.472 0 40 JGAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1C 223014438 VOFMLKKHJPQHPN-FQEVSTJZSA-N 487.622 3.397 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223158233 SLNWUJKBBSTZIN-GOSISDBHSA-N 480.030 3.440 0 40 JGAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 223797295 QNLNTYTWGSQGRR-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)s2)cc1 224026026 KCENOYKWDIRPOW-UHFFFAOYSA-N 492.026 3.355 0 40 JGAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3)s1)CC(C)(C)O2 224144539 HZNLQYQENAYZGB-INIZCTEOSA-N 474.564 3.380 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3C)s2)cc1 224196852 UVCJDJBRFFBAKG-UHFFFAOYSA-N 471.608 3.010 0 40 JGAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399695 ZWIQNPUHDRKCOE-QFIPXVFZSA-N 464.559 3.353 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224609186 DAHWDFGQSFRFEN-OAQYLSRUSA-N 494.057 3.400 0 40 JGAB Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 226073215 PFENOUIANCQCQC-UHFFFAOYSA-N 451.386 3.475 0 40 JGAB CCn1c(=O)c2cc(S(=O)(=O)Nc3ccc(Oc4cccnc4)cc3)ccc2n(CC)c1=O 244914816 BFDVLRNKESCYKT-UHFFFAOYSA-N 466.519 3.191 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 245230664 WCWRCTTZBWSDBP-WWSUGTPMSA-N 499.611 3.415 0 40 JGAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2nc1O)N(Cc1ccco1)C[C@H]1CCCO1 253499073 NWBSUMBMOAINBK-OFNKIYASSA-N 478.553 3.245 0 40 JGAB COc1ccc(C)cc1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 257324536 WPDYQEDTKZQHNJ-DHLKQENFSA-N 466.578 3.091 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260953803 KEWMUNOOCMJILA-SFTDATJTSA-N 473.639 3.401 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N1c2cccc3cccc(c23)S1(=O)=O 408616514 ZIYWSBOAWLIJSY-FUHWJXTLSA-N 479.558 3.285 0 40 JGAB COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)CC1 408618820 GDMVQJMOQONODM-UHFFFAOYSA-N 486.421 3.112 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)cc1Cl 408653793 ARUOXMIZLZUZHS-IGWOWPFTSA-N 483.746 3.005 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)c1 408661137 LZPDIMWRQSQZCI-ZKZIVCHGSA-N 472.497 3.386 0 40 JGAB CCOCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 409131350 XQRIOXAKYSXMPO-UHFFFAOYSA-N 454.976 3.395 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(OC)cc3[nH]c2=O)c1 915134 PAKYXNVIQHINGY-UHFFFAOYSA-N 493.541 3.109 0 40 JGAB COc1cc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC 1373703 NREOPPCTOSJYGO-UHFFFAOYSA-N 492.561 3.437 0 40 JGAB O=C(Nc1ccc(CC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(CC3=NCCN3)cc2)cc1 1685590 VYWBUCNVSZYGJI-UHFFFAOYSA-N 480.572 3.280 0 40 JGAB CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2130351 OTNUSLLCPRSWQE-LRTDBIEQSA-N 464.474 3.122 0 40 JGAB biogenic COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCN(C)C2 3006892 YSLAZJSLDZLCLQ-OAHLLOKOSA-N 491.635 3.338 0 40 JGAB Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 3312841 BCJSMKKTSNMBLA-UHFFFAOYSA-N 493.994 3.366 0 40 JGAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12)c1ccc(C(F)(F)F)cc1 5433926 PHOGCPBXZKDIFV-RNIPGJKVSA-N 460.412 3.132 0 40 JGAB biogenic,in-vitro COc1ccc(CCNC(=S)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC 6321759 JTRZQKRKBPCRCB-UHFFFAOYSA-N 483.634 3.464 0 40 JGAB COc1cc(CN(C(=O)c2ccc(OC(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8612549 NIRMBEDPDVPKTO-LJQANCHMSA-N 477.579 3.329 0 40 JGAB COc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1S(=O)(=O)N1CCOCC1 8725845 FPWHRIDFOBLBQK-UHFFFAOYSA-N 492.557 3.307 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Br)cc1F 8826001 RQOYKJPSYLOIGB-UHFFFAOYSA-N 457.321 3.170 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1 8855684 TWFVFDQXYHWYCJ-RUZDIDTESA-N 488.588 3.234 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 8994788 FSCOACBTRQMRKZ-AREMUKBSSA-N 496.608 3.474 0 40 JGAB COc1ccc([C@@H](NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1 9051476 SQPHTSFYNRHZLE-SANMLTNESA-N 496.585 3.001 0 40 JGAB O=S(=O)(NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 9106862 POCXLBXYFCWANP-IBGZPJMESA-N 465.574 3.013 0 40 JGAB O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9137741 HDKQGBUWYFXJAJ-UHFFFAOYSA-N 466.497 3.238 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9192993 SVBHJIYNTGLPPG-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB COc1ccc(C(=O)N[C@@H](c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)C(C)C)cc1 9263212 UIAMFQKCNPHUSH-HXUWFJFHSA-N 478.578 3.480 0 40 JGAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C)s2)cc(OC)c1OC 9349219 OERYRPPUNPWULN-MOPGFXCFSA-N 470.551 3.007 0 40 JGAB COCCCN(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1cccs1 9511988 RGSTYFUVDZTZKW-UHFFFAOYSA-N 451.614 3.404 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)C1=O 9515236 HZURYZWKTVYODQ-HHHXNRCGSA-N 470.529 3.058 0 40 JGAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)cc1 9516055 XRUSMYABUKWNOM-UHFFFAOYSA-N 472.611 3.029 0 40 JGAB CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc3c(c2c1=O)CCC3 9540431 WKVCPVYZWMXMKG-UHFFFAOYSA-N 454.577 3.434 0 40 JGAB C[C@@H]1CCC[C@H](NC(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)[C@@H]1C 9562406 GRGUSWLNVZEAIE-LGVFNWMJSA-N 499.615 3.397 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713535 YPIPLYJVGUKYME-CPJLOUKISA-N 478.574 3.478 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1S(=O)(=O)N(C)C 9713743 PYAPIJZZCVFTTJ-IAGOWNOFSA-N 493.651 3.164 0 40 JGAB CC(C)[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCCO2 9790891 QGUASLUZILVWJW-QFIPXVFZSA-N 477.558 3.010 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(Br)cc1 9835798 BANGOKDXARERGX-HZPDHXFCSA-N 462.691 3.034 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 9863382 KKNITMQXLNDWPA-RXFWQSSRSA-N 463.534 3.369 0 40 JGAB CCOC(=O)c1cc(NCc2cc(Cl)c(OCC(N)=O)c(OCC)c2)ccc1N1CCOCC1 9907737 PDUMWDQJCXOFPG-UHFFFAOYSA-N 491.972 3.228 0 40 JGAB Cc1cccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1C 9974162 FTVIUJHENGJRNV-UHFFFAOYSA-N 470.526 3.488 0 40 JGAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1=O 11905043 UBBNVWUNVYOLLG-SNVBAGLBSA-N 482.889 3.472 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12485836 FPJBETFKEONXJX-RDGATRHJSA-N 475.545 3.075 0 40 JGAB C[C@H]1CCc2sc(-c3nnc(Sc4ccc(S(=O)(=O)N5CCOCC5)cn4)o3)cc2C1 12511197 WYRSSGJNDCILSQ-ZDUSSCGKSA-N 478.621 3.490 0 40 JGAB CCOC(=O)C(=CNc1ccc(C)c(S(=O)(=O)Nc2ccccc2OC)c1)C(=O)OCC 12550130 GLXBAGQOTQHXAQ-UHFFFAOYSA-N 462.524 3.226 0 40 JGAB O=C(NC(=S)N[C@H]1CCCC[C@H]1NC(=S)NC(=O)c1cccs1)c1cccs1 12621512 VNEBDHCJFPUOCD-TXEJJXNPSA-N 452.652 3.030 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21 12691632 RXPIAVRGJLYVKU-HKUYNNGSSA-N 479.396 3.238 0 40 JGAB C[C@H]1CCc2[nH]c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc6c(c5)OCCO6)CC4)cc3c2C1 12796119 VJKITLRMFNPFTG-KRWDZBQOSA-N 495.601 3.211 0 40 JGAB Cc1ccccc1OCCC(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12897453 AMZAZDKZTPXWJG-UHFFFAOYSA-N 484.556 3.478 0 40 JGAB O=C(Cc1csc(-c2cccnc2)n1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13114598 SGSBIRDHQRAMNL-UHFFFAOYSA-N 469.526 3.274 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Br 13151559 ZXNJAIOMNVQWGF-UHFFFAOYSA-N 457.415 3.265 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 13688486 QAMGIXCNIHIVJU-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccc(C)cc4)s3)CC2=O)cc1 13942580 UTPCTCGGMPUCQK-QGZVFWFLSA-N 484.603 3.342 0 40 JGAB Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nn12 14271436 SVBGRFLQRDTOCY-UHFFFAOYSA-N 452.521 3.059 0 40 JGAB C[C@H]1CCCCN1C(=O)CSc1nn2c(=O)c3c(nc2s1)CCN(Cc1ccccc1)C3 15414217 KGVLIJHSZYSUEW-INIZCTEOSA-N 469.636 3.202 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(C)=O)C(C)C)cc1S(=O)(=O)Nc1ccccc1Cl 15897945 IUMSQYFQMPRBBC-IBGZPJMESA-N 453.948 3.249 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCc2ccccc21 16256707 FFAZLIABMCCOBU-CQSZACIVSA-N 461.444 3.214 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2O)cc1 16954598 NSLIJLBNZZJIQT-UHFFFAOYSA-N 465.940 3.408 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 18111595 ZODTZILNVXSXBN-HNNXBMFYSA-N 456.033 3.436 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007210 LALBNKXLFJXMKT-OAQYLSRUSA-N 482.558 3.319 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20572207 BKZNMBPJPLQYGO-QUIZSENMSA-N 480.499 3.475 0 40 JGAB COc1ccc(CN2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)cc1OC 22025301 YSILTAPKQVUOII-UHFFFAOYSA-N 466.582 3.292 0 40 JGAB CCOC(=O)N1CCN([C@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22626957 MTFOGDUCGKPCMJ-OAHLLOKOSA-N 480.388 3.431 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 22938449 GKZVQSXFODSNCP-JXMROGBWSA-N 462.550 3.233 0 40 JGAB O=C(CCc1ccc(-c2ccccc2F)o1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23818054 CDKGNNGMTPGYBV-UHFFFAOYSA-N 466.538 3.432 0 40 JGAB COc1cc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)ccc1OC(C)=O 26779406 OLIBWBFVZPYLHJ-LICLKQGHSA-N 472.320 3.062 0 40 JGAB CCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 26896331 KMFACMVSWIRKII-TUNPGAEXSA-N 465.531 3.399 0 40 JGAB COc1ccc(C(=O)NCc2cccc(Cn3ccnc3C)c2)cc1S(=O)(=O)NC1CCCC1 30658099 ACZHYAIVVQKQQB-UHFFFAOYSA-N 482.606 3.399 0 40 JGAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 31473982 BUTUTHHJTAXMFU-DEOSSOPVSA-N 466.925 3.404 0 40 JGAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H](c3ccccc3OC)c3nccn3C)CC2=O)cc1Cl 32842398 KVYOZSSOJJQCGV-CMJOXMDJSA-N 498.967 3.358 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1 32845307 FNDBYZBKCSYWAB-UHFFFAOYSA-N 496.589 3.315 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1nc(-c2ccc(C)c(F)c2)no1 32899014 PIEVFRAWLFYMRH-IBGZPJMESA-N 459.499 3.004 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)ccc1Cl 32970858 VBIBFEWLMPTGOK-HXUWFJFHSA-N 480.030 3.001 0 40 JGAB O=c1cc(N2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3ccccc3Cl)nn12 32996244 IMWOPMVQSOBNPB-UHFFFAOYSA-N 494.023 3.044 0 40 JGAB CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H]([C@@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@H](C)[C@H]1O 33973413 OGYMUMAKGYYNHV-ZGMCWYCUSA-N 489.609 3.191 0 40 JGAB biogenic,in-vitro C[C@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 35268011 FZCKVMNMHIWXGR-GOSISDBHSA-N 483.556 3.149 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 44850005 UIMKBEXJJSEJDH-UHFFFAOYSA-N 495.439 3.495 0 40 JGAB COc1cccc([C@@H]2[C@H](Oc3ccccc3F)C(=O)N2CCCCN2CCOCC2)c1OC 48251037 OEZGEHSHSFBSSD-VWNXMTODSA-N 458.530 3.286 0 40 JGAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O 57490863 QQNFYIFKELYVJH-UHFFFAOYSA-N 455.923 3.192 0 40 JGAB CCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)nc12 65305334 LDIMVBGMKNSSNT-UHFFFAOYSA-N 479.606 3.154 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(C3OCCO3)CC2)sc2c1CC[C@@H](C)C2 69221908 FRTMBWCTZMYPRX-CABCVRRESA-N 450.601 3.462 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3ccn4C)CC2)cc1 95477840 MQHCMBBWWCKHMY-UHFFFAOYSA-N 454.552 3.176 0 40 JGAB COc1ccc(C)c2s/c(=N/C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n(C)c12 101093767 ZDUPPQQWFBGNNE-QZQOTICOSA-N 465.622 3.147 0 40 JGAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 101467270 ZMIJEKNHYVFGHD-VRAFFPSXSA-N 474.513 3.189 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 222758412 BHZQZXKWIDHDKP-UHFFFAOYSA-N 476.986 3.136 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223113737 SGUWMUFDTJXMCY-LJQANCHMSA-N 477.602 3.234 0 40 JGAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223167140 YQNAZHNEGHTNAJ-BJKOFHAPSA-N 492.601 3.433 0 40 JGAB CCc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223498602 GITVGJMZGHRVEA-DEOSSOPVSA-N 487.666 3.391 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224771499 DDHFXULCOXJSBN-NRFANRHFSA-N 473.639 3.339 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224995104 XLTBVPXKGZPKDD-XMMPIXPASA-N 479.558 3.118 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)ccc21 225105746 JSBPBZCNAJHADZ-UHFFFAOYSA-N 477.583 3.403 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225473820 NGANCZXXZXVMLW-LJQANCHMSA-N 477.602 3.314 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4C)cc3)CC2)cc1 225478485 WVFWMNOWNJTKRT-UHFFFAOYSA-N 452.580 3.206 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225649651 LXJIZLMOBOSVGK-PGRDOPGGSA-N 477.602 3.314 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260832556 KNXFCJQCRIMJSA-QGZVFWFLSA-N 462.568 3.280 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1 408659684 MPORLTJIGRNRSR-LJQANCHMSA-N 452.507 3.487 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)cc1 408684401 JWZJWNROXVGJPE-UHFFFAOYSA-N 462.528 3.094 0 40 JGAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1OCC 408698703 ROIYPGDTDZPBLR-UHFFFAOYSA-N 474.320 3.240 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408826995 JZUMLBIWOIJLLQ-YJADQXIJSA-N 478.570 3.291 0 40 JGAB Cc1ccc(NC(SCC(=O)Nc2ccccc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409375076 FGAXRMWNUPGCPD-UHFFFAOYSA-N 456.499 3.180 0 40 JGAB COc1ccc(OC)c(Cn2c3c(c(O)nc2=O)C(c2ccccc2)(c2ccccc2)C(=O)N3)c1 585139084 YVGINCTZMFGXGE-UHFFFAOYSA-N 469.497 3.301 0 40 JGAB Cc1cnc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)cn1 585285848 MWSAVNIMMMSOOC-MHZLTWQESA-N 492.551 3.263 0 40 JGAB COCc1ccc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)cc1 1565556127 NTSRHJXPDUIGNF-LSYYVWMOSA-N 471.557 3.265 0 40 JGAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1OC 1451722 VQJFZYQJACKJRG-UHFFFAOYSA-N 483.517 3.434 0 40 JGAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 1471239 OJIYJTPAHPHVOP-OAQYLSRUSA-N 462.502 3.090 0 40 JGAB C[C@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)CC1=Nc2ccccc2S(=O)(=O)N1 2687506 UIDBYBVBKCZRSC-INIZCTEOSA-N 460.987 3.427 0 40 JGAB COc1cccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c([nH]c4ccccc43)c2=O)c1 2720734 AMXOBMNENJVKFQ-QGZVFWFLSA-N 464.547 3.263 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)n1CC(F)(F)F 3272377 ZGFHDIKVRFSUHB-UHFFFAOYSA-N 472.485 3.491 0 40 JGAB CCOc1ccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2cccc3nsnc23)cc1 3392231 UGKWHXOHCUVGOZ-MRXNPFEDSA-N 466.610 3.129 0 40 JGAB Cc1cc2oc(=O)cc(COC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)c2cc1Cl 3426137 XVZRUYUASHVGDX-IBGZPJMESA-N 461.923 3.185 0 40 JGAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 4400721 YRZYWBZXQDVOOS-XMMPIXPASA-N 493.589 3.034 0 40 JGAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)c(OC)c1OC 8691481 SVMDIOXCOVIMIK-JOCHJYFZSA-N 495.454 3.090 0 40 JGAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8882554 OMJAKEGGTULUKT-UHFFFAOYSA-N 487.585 3.222 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 9223587 HDNRZWZPSDDDBS-UHFFFAOYSA-N 479.562 3.061 0 40 JGAB C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1 9291851 ULXROULTMJFKNA-HXUWFJFHSA-N 457.578 3.228 0 40 JGAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)c(Cl)c4)c3n2)c(OC)c1 9346587 FTYUOESNPHYKJS-UHFFFAOYSA-N 460.277 3.199 0 40 JGAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c1 9364860 CAZGJIRZQNUFDK-UHFFFAOYSA-N 456.502 3.413 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1 9506755 JQUPQHXFWBQWHC-IBGZPJMESA-N 497.617 3.109 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCC3)o2)c1 9545569 LJBWQFFTIBOOPP-UHFFFAOYSA-N 452.602 3.308 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2)c(C)c1 9746186 DHQMHOTWTYFRMU-NRFANRHFSA-N 457.596 3.300 0 40 JGAB O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 9934673 DBLRQQIPHBSERR-UHFFFAOYSA-N 464.547 3.134 0 40 JGAB COc1ccc(CNC(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1OC 9951637 HYRCNIWKRAMMIS-UHFFFAOYSA-N 479.624 3.072 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)cc2)n1 10021577 LMKHODOCRXUIAQ-UHFFFAOYSA-N 461.927 3.342 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cccnc2OCC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 10022747 GPFCIOJAQQSRKN-GOSISDBHSA-N 459.886 3.162 0 40 JGAB Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3 10400869 OACZIWKAOOJMOH-INIZCTEOSA-N 456.564 3.442 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 10541929 HPEQIOIZDFKSCF-UHFFFAOYSA-N 458.580 3.219 0 40 JGAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1N1CCCC1=O 11682755 ZZFFWPMXWGXJOR-QGZVFWFLSA-N 459.543 3.300 0 40 JGAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)[nH]c(=O)c1C 11855003 ZJHFYLCCKOAOHI-HNNXBMFYSA-N 492.536 3.432 0 40 JGAB CN(C(=O)CSc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 12140404 NKDUVJGPCWQWCA-UHFFFAOYSA-N 481.965 3.103 0 40 JGAB O=C1C[C@H](c2ccc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)cc2)CN1 12376313 NFQPLZHSLQAOMB-FQEVSTJZSA-N 463.559 3.063 0 40 JGAB COc1cc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccc(C)cc2)cc(OC)c1OC 12542381 ACOMENZFPFBMQB-VHXPQNKSSA-N 456.520 3.216 0 40 JGAB COCCCn1c(SCC(=O)Nc2oc(C)c3c(C)nnc(O)c23)nc2ccccc2c1=O 12553033 JQEXMKWYYBUHNS-UHFFFAOYSA-N 469.523 3.022 0 40 JGAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)OCc1cc(Cl)c2c(c1)OCO2 12723535 NITPZRITWCCWMJ-UHFFFAOYSA-N 464.927 3.411 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(Cl)cc1 12798250 LAXKYSYXZQNCNU-UHFFFAOYSA-N 471.000 3.490 0 40 JGAB O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]31 13557592 NFMGMYIOJJYKEY-DKPQRXRHSA-N 464.905 3.006 0 40 JGAB CC1(C)CC(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC(C)(C)N1 14350945 PABHMFFLFKUDOD-HNNXBMFYSA-N 486.476 3.275 0 40 JGAB COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 15016883 QVRSMLYOSFXQJP-SFHVURJKSA-N 486.326 3.485 0 40 JGAB COc1ccc([C@H](NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)c2nccn2C)cc1 15554199 CDONBSDBANMLLO-NRFANRHFSA-N 463.925 3.456 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 18115803 UCDDTZGTLXCNAY-CHWSQXEVSA-N 458.820 3.182 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 18933797 ZGXMSEVXTORLJQ-UHFFFAOYSA-N 492.439 3.191 0 40 JGAB COCCN(CCOC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466345 QJHXAVHMNVJXJB-MJBMUZESSA-N 482.706 3.488 0 40 JGAB biogenic,in-vitro Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4nn(C)c(C(F)(F)F)c4Cl)nc13)O2 22749088 ITTGPWYLSBLMEE-JTQLQIEISA-N 490.837 3.248 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2ccsc2)CC1 23873396 OZDNCEZZSCPNGA-UHFFFAOYSA-N 477.652 3.279 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1cccc(Cl)c1Cl 25894778 JWRBCULMOYYJEW-UHFFFAOYSA-N 458.367 3.373 0 40 JGAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(NC(=O)NC[C@H]4CCCO4)cc3)ccc12 27849077 ZTJJNQXSAOMVFX-LJQANCHMSA-N 451.479 3.419 0 40 JGAB CC(C)n1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3 28555792 DWGWHXHBLHDCTA-UHFFFAOYSA-N 468.941 3.364 0 40 JGAB COc1cc(NC(=O)NCc2cc(=O)n3nc(-c4ccccc4C)sc3n2)cc(OC)c1 32995976 QJVLYNJRVWJXFX-UHFFFAOYSA-N 451.508 3.465 0 40 JGAB NC(=O)[C@H]1CN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c2ccccc2O1 35266927 GBTAIOPHVMFPNC-FUHWJXTLSA-N 452.561 3.240 0 40 JGAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)c1 35269384 BDCZPGOUWUPSMZ-UHFFFAOYSA-N 457.578 3.193 0 40 JGAB COc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 35447031 IZCKRAKJMFZVRR-UHFFFAOYSA-N 476.562 3.176 0 40 JGAB CCCCc1ccc(N2C[C@H](C(=O)Nc3ccc(F)c(N4CCS(=O)(=O)CC4)c3)CC2=O)cc1 40151772 PBAUCISYUCZOQS-LJQANCHMSA-N 487.597 3.395 0 40 JGAB CC[C@@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(OC)ccc1OC 46047629 NUTUZUAUAFNWNS-HXUWFJFHSA-N 495.561 3.415 0 40 JGAB Cc1ccc(C)c(OC2CCN(C(=O)NCC[C@@](O)(c3nccn3C)C(F)(F)F)CC2)c1 48326746 DJGZLRCPTLJJAD-OAQYLSRUSA-N 454.493 3.430 0 40 JGAB COc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1OC 57528333 ZBXKINQNSBARBG-UHFFFAOYSA-N 465.531 3.464 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 58169712 BGMBMRQUJJXSJD-IQGLISFBSA-N 465.506 3.138 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)c1C 62734763 CPUITWUIUFESST-UHFFFAOYSA-N 482.588 3.493 0 40 JGAB CCOc1ccccc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)CC1 67262411 GBTZFCBCGLJUOD-UHFFFAOYSA-N 489.551 3.440 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318655 KFBGWNUBURHSSR-UHFFFAOYSA-N 467.485 3.439 0 40 JGAB O=C(NC[C@H]1CCCN2CCCC[C@@H]12)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 94992889 QRLCATAVPBJZDI-RRDHRZETSA-N 465.635 3.291 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102920466 UXSMPWWKXJUYPM-KDURUIRLSA-N 475.611 3.144 0 40 JGAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103013266 PZRKRIYAPBIAMG-FGGHVMKGSA-N 455.489 3.365 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)cc1 222586730 WUIJFIBDJNYRIE-LJQANCHMSA-N 474.579 3.230 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 222595108 GGOKLZYQEMBYMK-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222698658 BBIBUUWNWMRZKC-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223703698 LJTRRDDKXCUGIJ-RTWAWAEBSA-N 495.513 3.274 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223708772 XYSRYTJJDAOCBQ-FCHUYYIVSA-N 464.547 3.195 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223717634 FXZQWEBETLLDRK-GOSISDBHSA-N 480.030 3.440 0 40 JGAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 223995013 GLQXFSGEKGORQS-QHCPKHFHSA-N 452.532 3.147 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224027216 PCBURASKLFLJEP-QGZVFWFLSA-N 480.030 3.438 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224088971 QTLKVHOPCXZAEI-NRFANRHFSA-N 473.639 3.259 0 40 JGAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224332205 MKNJMXARQMFBAR-UHFFFAOYSA-N 470.883 3.340 0 40 JGAB CCCOc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 224620750 SQKOHSWADOWZPB-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(-n2ccnc2C)cc1 224983074 XVZLWGPQCXEKCH-UHFFFAOYSA-N 482.606 3.223 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(N2CCCC2=O)c1)c1ccc(F)c(F)c1 225124116 XBWOVGQCUGVHNY-UHFFFAOYSA-N 451.495 3.277 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3ccccc32)cc1 260848802 QMTIBWMIGHOVLV-HSZRJFAPSA-N 452.532 3.147 0 40 JGAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 408647971 VXVAHJONVNGNHI-UHFFFAOYSA-N 481.954 3.499 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408780073 RIUVBUUFAOKIJF-LJJBLSSYSA-N 496.560 3.345 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)Cc1ccccc1)CC2 1549168721 YPOSSZCXPVGTCP-VWLOTQADSA-N 459.590 3.471 0 40 JGAB CC1(C)C=COc2c(ccc3c2NC(=O)[C@]32C[C@@]34CN5CCCC[C@@]5(C[C@H]3C2(C)C)C(=O)N4)O1 1772591313 SGIZPBSMKAKPSO-BEVIMSPHSA-N 463.578 3.483 0 40 JGAB CN(C)C(=O)CN1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(Cc1cccc(Cl)c1)C2=O 2037873577 XTHOQSJHZFCFAO-VWNXMTODSA-N 470.013 3.345 0 40 JGAB CCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 895875 HYPIDAASXYUIEP-UHFFFAOYSA-N 455.536 3.171 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)Cc1ccccc1 2619377 KBLOTDDZAZRVAC-UHFFFAOYSA-N 454.504 3.497 0 40 JGAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(OC(F)F)cc2)C1=O 2646575 WRYYOJKITLPFBY-HXUWFJFHSA-N 455.364 3.295 0 40 JGAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 2662321 HXSPAJUGTOOITC-UHFFFAOYSA-N 492.673 3.288 0 40 JGAB O=S(=O)(c1ccccc1)N1CCC(c2nnc(S)n2-c2cnn(Cc3ccccc3)c2)CC1 2809315 YDWOPLTYJHOZOA-UHFFFAOYSA-N 480.619 3.369 0 40 JGAB COc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCCc2ccccc21 3478519 PQAFSDVVGAFNDI-UHFFFAOYSA-N 494.569 3.310 0 40 JGAB CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 4176470 BHOPTXQDKWCXCT-LZINUQHSSA-N 454.320 3.494 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 8720350 UMXXWKTVQJZPNL-HNNXBMFYSA-N 498.561 3.310 0 40 JGAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)ccc2o1 8853375 MNBUVVHIKWIXKX-UHFFFAOYSA-N 490.969 3.333 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 8878727 YMPSYSVKJKPJOD-GOSISDBHSA-N 487.559 3.339 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]([C@@H](C)O)N[C@@]12C(=O)Nc1c(Cl)cc(C)cc12 8971227 XSJZZPQIFFRAED-AYCNBNEZSA-N 464.349 3.455 0 40 JGAB COc1ccc([C@H]2[C@H](C(=O)OCC(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCC(C)C)cc1OC 9033247 NCTYGLPITBDCSR-FFHOAYQKSA-N 464.555 3.142 0 40 JGAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc4c(c3)OCCO4)nn12 9064611 CDLWKBYXUNKPPI-UHFFFAOYSA-N 452.521 3.059 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)n1 9076898 ZNVCSVANMUAQLP-UHFFFAOYSA-N 454.577 3.292 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9125598 ZVDHNFOGICZKNU-UHFFFAOYSA-N 478.534 3.057 0 40 JGAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2c3ccccc3CC[C@@H]2C)c(=O)[nH]c1=O 9220530 UBWSXAFYQHSCOT-IBGZPJMESA-N 475.593 3.293 0 40 JGAB CC(=O)NCC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1 9254464 DFYBYUUUNIDCLW-UHFFFAOYSA-N 485.393 3.469 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc(Cl)cn1 9283709 IHGWJWAHCLFHSS-UHFFFAOYSA-N 485.949 3.278 0 40 JGAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427762 HGMKSEWVKDABIM-HNNXBMFYSA-N 484.534 3.323 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c1 9633526 GUUHCSRPHDQGGC-UHFFFAOYSA-N 477.498 3.337 0 40 JGAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9635182 QMXRHAXRXIVUGB-OAHLLOKOSA-N 491.466 3.305 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9713599 ITDIMAVPZWCDMY-LJQANCHMSA-N 491.038 3.384 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1OC 9761728 KKTXMNQAHJKQNK-UHFFFAOYSA-N 492.937 3.456 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC 9761807 FEVWOOCMNSHGEK-UHFFFAOYSA-N 487.896 3.097 0 40 JGAB CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1 9824015 JBEHVEQTHKLBRS-UHFFFAOYSA-N 457.538 3.352 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9865648 QDQOHKKBHCAXEU-IBGZPJMESA-N 479.583 3.345 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CC3)ccc2Cl)C[C@H](C)O1 9984014 GGOZAUAGKORQSH-GJZGRUSLSA-N 491.997 3.282 0 40 JGAB O=C(CNc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 10036241 XXEHPQOQWSGAHI-UHFFFAOYSA-N 494.573 3.010 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1 11904814 OWLFQMFLNYSAQF-UHFFFAOYSA-N 477.608 3.161 0 40 JGAB COc1ccc(Cl)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)nc12 12345120 SRFBXGLJRUBVIW-UHFFFAOYSA-N 480.011 3.471 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccncc2)CC1 12761531 FOHZYJXJXMGREB-JXMROGBWSA-N 454.596 3.008 0 40 JGAB Cc1csc2nc(CNc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cc(=O)n12 12790111 KKQNVOACMWXRDV-UHFFFAOYSA-N 484.559 3.249 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C)c3C(=O)OC)CC2)cc1 12800483 LELSZMSKDWCRIL-UHFFFAOYSA-N 460.552 3.220 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)N(C)CC(=O)Nc2ccccc2Br)cc1 12889986 DFMJUVXGHHCQMO-UHFFFAOYSA-N 453.358 3.018 0 40 JGAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)NC(C)(C)C)c1 12898510 ZSWXBDXPIBMVJL-UHFFFAOYSA-N 467.975 3.136 0 40 JGAB Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1F 12987409 WKKATNMPBBMKOA-UHFFFAOYSA-N 462.543 3.013 0 40 JGAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCCN(Cc2ccccc2)CC1 13008491 AFPKPBAKLXZBBK-UHFFFAOYSA-N 487.530 3.094 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 13064540 CKPUPGRVWBYVPK-HXUWFJFHSA-N 470.574 3.074 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)cc1 14162001 RARVIJJRVJWABB-UHFFFAOYSA-N 479.484 3.151 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)ccc1OC 14400838 IRBFLRDLCZLPPI-NRFANRHFSA-N 474.558 3.118 0 40 JGAB COCCn1c(CCC(=O)Nc2c(C)cc(C)cc2Cl)nc2c1c(=O)[nH]c(=O)n2CC(C)C 14668899 HQOBGDXTPUVQCB-UHFFFAOYSA-N 475.977 3.030 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1 14796907 XQHXANUASWGQIM-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1C1CCCCCC1 15958216 IAJSDOKKVFCKFT-LAWREARLSA-N 459.546 3.078 0 40 JGAB biogenic COc1ccc([C@H](CNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1 19795876 HLXKEZYHTSIKIG-DEOSSOPVSA-N 479.577 3.041 0 40 JGAB CC1(C)O[C@@H]2O[C@H](C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 20615539 TVQIZIXYJMVFBK-QSUVVDIXSA-N 485.411 3.147 0 40 JGAB biogenic CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)c1C 21442584 HEPFOBLRKRVDAH-MRXNPFEDSA-N 496.593 3.270 0 40 JGAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc5c(c4)OCO5)cc23)cc1 21867727 BUOJGRDZFCKSIW-UHFFFAOYSA-N 469.457 3.317 0 40 JGAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1 22884846 KQMXJDAIMGDBJO-UHFFFAOYSA-N 492.981 3.023 0 40 JGAB COc1ccc(CN(C(=O)CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)C2CC2)cc1 22932155 ZOTXMOHNSHTKGD-UHFFFAOYSA-N 483.609 3.030 0 40 JGAB COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O 23126698 VYHHIWQFXRGXRL-UHFFFAOYSA-N 460.412 3.317 0 40 JGAB Cc1cc(C)c(CNC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c(=O)[nH]1 27147457 RYPKQFBILTZQRX-UHFFFAOYSA-N 462.959 3.056 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 30871847 FSHAHGPOSOTZTL-KBPBESRZSA-N 470.975 3.398 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Cc2cc(C(C)=O)ccc2OC)CC1 32882109 LZXCPVZEADPZPQ-QHCPKHFHSA-N 458.942 3.152 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)N2CCC(O)CC2)cc1OCC 32926274 YMUXDXLZVNNUSP-UHFFFAOYSA-N 462.568 3.190 0 40 JGAB CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2ccc(OC)cc2[nH]c1=O 35313773 AANLYSDDRFVXCP-QFIPXVFZSA-N 453.564 3.396 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1C 35605950 XSAWMTHPVDUSMH-JLMWRMLUSA-N 464.628 3.331 0 40 JGAB COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2c(C)nn(C(F)F)c2C)cc1OC 36615345 LHRCBKPMCCRKQT-UHFFFAOYSA-N 483.541 3.079 0 40 JGAB CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCC(=O)Nc1ccccc1 38303806 KOVQRCXVOIKEGO-MRXNPFEDSA-N 486.326 3.041 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38854451 RRVBXAHPYOIASY-IBGZPJMESA-N 465.959 3.034 0 40 JGAB O=C(COc1cccc2cccnc12)Nn1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40395848 PNKBFKZXASJLJW-UHFFFAOYSA-N 497.902 3.457 0 40 JGAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC1(C(=O)OC)CCCC1 58024017 DJKMLTCTORLUJZ-UHFFFAOYSA-N 450.491 3.097 0 40 JGAB COC(=O)[C@](C)(NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1cc(F)ccc1F 62620583 UTBMUVHTJSKSPK-AIIPKAINSA-N 492.544 3.182 0 40 JGAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1C 67218493 OQYOVEFUFVWVBC-UHFFFAOYSA-N 463.515 3.241 0 40 JGAB CC[C@H](C)n1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2cc(C)[nH]c2c1=O 67238720 SYVAARQRJRAXMX-KRWDZBQOSA-N 469.611 3.454 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287567 NRVULFPNCILSEU-QHCPKHFHSA-N 484.984 3.342 0 40 JGAB COc1ccccc1CN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1 95348997 FGYPKBMNDXGNHS-UHFFFAOYSA-N 478.362 3.061 0 40 JGAB C[C@H](CC(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1)NC(=O)C1CCCC1 95947501 BHZURNGBKCEMTA-CQSZACIVSA-N 450.582 3.342 0 40 JGAB COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc(OC)c1OC 96118267 BPERVBKUSRVNOK-SFHVURJKSA-N 451.570 3.457 0 40 JGAB COC(=O)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077340 DDMTUPXFNJMGRU-AAALWKFZSA-N 471.509 3.043 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 104667476 GXQDBZADDGVBOG-UHFFFAOYSA-N 491.997 3.239 0 40 JGAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC)S(C)(=O)=O 222392428 CMCBTIQYMOINPT-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223273006 UHZXTSXXUSJZMV-LJQANCHMSA-N 477.602 3.088 0 40 JGAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 223503075 QHRCAVYVZJJNAG-ZDUSSCGKSA-N 462.553 3.156 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224122905 XURMIYYKWBSBLR-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224753976 HWANUSVDLCZYHQ-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)c(Cl)c3)S(C)(=O)=O)s2)cc1 225217571 OZEHJSOZSAZREY-UHFFFAOYSA-N 470.935 3.411 0 40 JGAB COC(=O)[C@@H]1[C@@H](c2c(F)cccc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@]1(O)C(C)C 248149529 AVVVPASZCILTGJ-MZKRTTBSSA-N 478.517 3.306 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 260880165 BXVOFGFIBRUBMR-GOSISDBHSA-N 477.602 3.232 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 260984981 OUQCARZJWHULNW-UXHICEINSA-N 489.638 3.102 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1C 408561494 TXCNZZJEXJVFLJ-UHFFFAOYSA-N 485.650 3.139 0 40 JGAB CCc1nc(S/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)O)n[nH]1 408632842 UDKJKENKFYMLGU-XFFZJAGNSA-N 461.281 3.207 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccccc1 408753519 AKRIMDMHPVKJDN-DEZPSGRBSA-N 467.550 3.331 0 40 JGAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)N2CCCCCC2)C(=O)N(C)C1=O 409370374 PTLCUVSSEAQEFM-UHFFFAOYSA-N 464.975 3.150 0 40 JGAB Cn1ccnc1COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 585273017 MNXVOBBVGMUFDV-XMMPIXPASA-N 457.958 3.295 0 40 JGAB O[C@H]1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@]1(O)COc1cccc(Cl)c1 585281033 DGTAOYGLPWEIDL-DQEYMECFSA-N 461.002 3.191 0 40 JGAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O 958317918 ZYALKFNQVKUPDH-ZEQRLZLVSA-N 476.621 3.412 0 40 JGAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1ccc3c(c1)OCCO3)C2 1549174785 QPCFJSJLXZLHSN-VWLOTQADSA-N 475.589 3.283 0 40 JGAB CC1=C(C(=O)OC(C)C)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)(C)C)=C(N)O1 1247817 RKFDCRQVPMDCRD-QFIPXVFZSA-N 493.354 3.407 0 40 JGAB CCOc1cc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1 1325316 FXFQRHLCDVQUNC-UHFFFAOYSA-N 473.530 3.077 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3 2149015 AMXPJOOZEVAXDO-UHFFFAOYSA-N 467.474 3.411 0 40 JGAB biogenic COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(C)c2)[C@H](C)C1 2351848 AZRKVCGPJXKVTI-QGZVFWFLSA-N 450.539 3.421 0 40 JGAB COC(=O)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4 2402574 SIJCKKFBAXSRGD-UHFFFAOYSA-N 458.569 3.258 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@](C)(CCC(C)C)C1=O 3385813 YHJCAHVCKJMSSP-GOSISDBHSA-N 457.312 3.285 0 40 JGAB C[C@@H](NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 6283206 KZBUODFLVLYQET-MRXNPFEDSA-N 452.580 3.256 0 40 JGAB C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)C1 6283281 BLIIILDESPQZPF-HJPURHCSSA-N 458.522 3.113 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1n[nH]c(=O)c2ccccc12 8877625 NBXXOEOBXKYWJL-UHFFFAOYSA-N 452.820 3.235 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9139987 UKLOKVQHDUEWEX-QZTJIDSGSA-N 456.564 3.384 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9140245 JDWBCUYPSLOMGW-HZPDHXFCSA-N 456.992 3.461 0 40 JGAB CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCC(=O)N1CCCCC1 9168854 TYIWUEODLBCHMV-UHFFFAOYSA-N 471.529 3.326 0 40 JGAB COC(=O)c1cn(CC(=O)OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c2ccccc12 9245322 XHPVDEISOQECII-UHFFFAOYSA-N 452.463 3.175 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1 9253914 ROLSCPCTHUVRIP-HSZRJFAPSA-N 482.496 3.466 0 40 JGAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9314842 NGNSLSIFAZEGPV-FQEVSTJZSA-N 455.536 3.430 0 40 JGAB CSCC[C@@H](C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O 9442954 ADCOYUYBICRDJQ-KRWDZBQOSA-N 496.463 3.485 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9463426 IYUMJKGGPAPRMC-JOCHJYFZSA-N 485.606 3.408 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)[C@H](c3ccco3)C2)cc1 9691071 ACVDEAYOVHZRKL-HFZDXXHNSA-N 472.501 3.433 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc3ccccc32)cc1 9714106 CARDIEKVTULCAW-UHFFFAOYSA-N 477.546 3.166 0 40 JGAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1 9714685 XZKUTVYQCLOHTE-FGZHOGPDSA-N 451.567 3.430 0 40 JGAB Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 9789226 XOTDWASVFHRHRT-UHFFFAOYSA-N 482.631 3.218 0 40 JGAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21 9822582 VDMHFNGIEWFPJZ-UHFFFAOYSA-N 465.941 3.269 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 9863356 MASDRCKVJCUSBS-RXFWQSSRSA-N 463.534 3.287 0 40 JGAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10084889 BPKXCEQUKOODLR-UHFFFAOYSA-N 479.480 3.225 0 40 JGAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cs1 10217745 ZCDBYZOMQBAUJU-UHFFFAOYSA-N 463.606 3.239 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2nc3cc4c(cc3s2)OCCO4)C(C)C)c1 11751637 SMVINNAOFWXESJ-HXUWFJFHSA-N 471.535 3.478 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)cc1 12376637 QZGATUJZJZQNQW-UHFFFAOYSA-N 474.542 3.372 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498097 CEHDLBQCOWSSTJ-UGCAPWQASA-N 452.482 3.190 0 40 JGAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCN1C(=O)S/C(=C\c4ccccc4)C1=O)(C3)C2 12753295 FLOJETZPHFHCPW-IEGBPMFQSA-N 467.591 3.314 0 40 JGAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12797578 SCRLYRACVOUCAG-UHFFFAOYSA-N 470.378 3.489 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3ncc(-c4ccccc4)o3)CC2)cc1 12822374 ZJIUZFAHSZFZEP-UHFFFAOYSA-N 496.589 3.202 0 40 JGAB Cc1ccc(Cl)cc1NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 12872973 VWKPWCBASFJSKS-UHFFFAOYSA-N 461.975 3.017 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1 12877868 SPILWWZLNKZQBA-HUUCEWRRSA-N 491.437 3.442 0 40 JGAB COc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1 12996112 YWEPOTNMEBHTKK-UHFFFAOYSA-N 494.997 3.387 0 40 JGAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N1C[C@@]3(C)C[C@@H]1CC(C)(C)C3)C2=O 13109450 WRYZCGJOJNHAPK-SEMUBUJISA-N 461.603 3.094 0 40 JGAB CCOC(=O)c1[nH]c(COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c(C(=O)OCC)c1C 13141209 IHZFZEDTYRHYKG-SFHVURJKSA-N 496.516 3.354 0 40 JGAB CCOc1ccc([C@@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 13509234 ZRLLEDLXERNAQZ-SANMLTNESA-N 487.560 3.367 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 13810217 RMYRHYFJBXCIKH-SRKIZSPNSA-N 484.961 3.166 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCC)c(OCC)c4)sc3nc2=O)cc1 13811058 BZEMRDOEUFRBMN-KQWNVCNZSA-N 493.585 3.236 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCc3nnc4n3CCCCC4)ccc2Cl)C1 14245219 QUOIMLGFKUCTJP-HNNXBMFYSA-N 466.007 3.009 0 40 JGAB COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(OC)c(OC)c4)nn23)cc1 16954545 QNXPHPXCSGWXHC-UHFFFAOYSA-N 474.564 3.005 0 40 JGAB CSc1nsc(S[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)n1 18210710 SFCZMCJBXMGOAF-AWEZNQCLSA-N 452.608 3.380 0 40 JGAB CC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)cc1 19855263 AGBKKRDKYIVQRS-FQEVSTJZSA-N 456.340 3.106 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1 19856946 GOCMVQYQNNPBHY-UHFFFAOYSA-N 489.575 3.144 0 40 JGAB Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccccc2)C(=O)C[C@@](C)(O)[C@@H]1C(=O)Nc1ccccc1 22568007 RJSKIOMTTOVWKD-KWNHSTDBSA-N 460.534 3.046 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)c1 23131569 VGCYYGKWFNDBBF-UHFFFAOYSA-N 463.943 3.232 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 24928312 WBCAUIDVANNIHB-MRXNPFEDSA-N 482.631 3.468 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(C)o1 24928646 RKIGXONSWYSJHD-OAQYLSRUSA-N 458.442 3.105 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)sc2c1CCC2 27526498 XFOFBDNYOGLEDH-UHFFFAOYSA-N 493.636 3.301 0 40 JGAB CS(=O)(=O)c1ncc(Br)c(-c2nnc(-c3ccccc3Br)o2)n1 28290910 HJTBYEQGPNZFHD-UHFFFAOYSA-N 460.107 3.122 0 40 JGAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccccc3)C1=O)[C@H](C(=O)NCc1ccccc1)C2 35754354 CBPVQRPZEUFIMT-BJKOFHAPSA-N 499.567 3.079 0 40 JGAB CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O 36368083 ZNZHLTOTLDWWGW-YRAQBERKSA-N 490.641 3.271 0 40 JGAB biogenic Cc1cc(N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)nc(C(C)C)n1 36451055 VVQOSSAFTWCRMT-UHFFFAOYSA-N 488.518 3.269 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1F 44903346 LDHKPDYXWMDUFY-UHFFFAOYSA-N 484.553 3.007 0 40 JGAB CN(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57485979 UAXBGFUGEMQHME-UHFFFAOYSA-N 452.511 3.117 0 40 JGAB COc1cccc2sc(N(C)CC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)nc12 70973381 ZETXDVNSXLCMFO-UHFFFAOYSA-N 498.590 3.279 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 77200912 UNBXPOABGCFBTP-UHFFFAOYSA-N 456.520 3.050 0 40 JGAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1 95472386 OUDAWFNHKGBMLT-LJQANCHMSA-N 459.381 3.498 0 40 JGAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NCc1ccc(F)cc1)CSC2 97603981 WZHGPPCXCONRSS-XBXARRHUSA-N 480.521 3.466 0 40 JGAB CNS(=O)(=O)c1ccc(CCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 222879802 FIJHVFZTDYDBMI-UHFFFAOYSA-N 460.987 3.347 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223576268 BRUANPIKNSLZCU-JOCHJYFZSA-N 459.612 3.176 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccccc2)cc1OC 223848768 IWGJGCUDOWEQTH-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224105224 BSZFGTBBIOAPOF-GOSISDBHSA-N 480.030 3.150 0 40 JGAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 224362263 CIHHGWJFNANDCC-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225019194 HMSBAWMCQRDNJJ-KRWDZBQOSA-N 496.029 3.058 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225084235 KGJIDAOPTXRHBO-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225542179 RMIQKSMDBDRJSJ-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccc(F)cc2)c2ccccc2)cc1 257240839 HVJIJJFLDWUALA-OAQYLSRUSA-N 461.536 3.061 0 40 JGAB CCCc1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)no1 257248662 JERPSYAPVUWIEU-JTSKRJEESA-N 475.973 3.439 0 40 JGAB CN1CCO[C@](Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc34)C2)C1 257251441 JQTXJVLZUWYXNC-FIPFOOKPSA-N 459.590 3.196 0 40 JGAB COc1cccc(S(=O)(=O)N2CCC(COc3cccc(Cl)c3)(CC(N)=O)CC2)c1 257312583 UOQDTOGRBGQKGV-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCOC)CC2=O)cc1 408614824 IMJMNPWEPCVMPL-FQEVSTJZSA-N 467.566 3.081 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 408657390 JVDSPZQDLCPZRK-CQSZACIVSA-N 491.338 3.310 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4ccc([C@]5(C)NC(=O)NC5=O)cc4)cc3C2=O)c1 523846849 YKSJNOPUKZWYSP-NDEPHWFRSA-N 496.523 3.089 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1cccn1 585278914 AXCCKWWSXVGRAZ-SANMLTNESA-N 485.556 3.142 0 40 JGAB COC(=O)C[C@@H](c1cc2cc(C)ccc2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418760 ZTMSUVZXZBNVKM-SFHVURJKSA-N 462.506 3.085 0 40 JGAB O=C(Oc1ccccc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 832304 VCELRLSLDXQFNW-UHFFFAOYSA-N 460.733 3.343 0 40 JGAB O=C(Nc1cccc(F)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2095491 CSPVNYVYRVFENR-QTEQDKRBSA-N 474.536 3.366 0 40 JGAB biogenic Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134672 XSOZSNCTPXARBQ-XOBRGWDASA-N 464.474 3.176 0 40 JGAB biogenic O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)NC[C@@H]1CCCO1 2964299 GCEWYWYAGWSFSV-JTSKRJEESA-N 487.585 3.398 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCC2 3183145 OFAXMAASOWVMBV-HUUCEWRRSA-N 492.619 3.464 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1sc2c(c1C(N)=O)CCC2 3249095 SNCVTDYGPFCDCX-UHFFFAOYSA-N 497.598 3.348 0 40 JGAB NC(=O)c1c(NC(=O)COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)sc2c1CCC2 3314150 LDODWDJZWXZLSR-UHFFFAOYSA-N 452.410 3.478 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)ccc1Cl 3331198 ZEMKOOQRVTUNGU-HNNXBMFYSA-N 452.960 3.405 0 40 JGAB Cc1ccc(OCCn2c(SC[C@H](O)COc3ccccc3)nc3c(N)ncnc32)cc1 3635480 RTZIPRMBDHEMKA-QGZVFWFLSA-N 451.552 3.328 0 40 JGAB COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1CCOCC1 6303139 PKNSMBFCCKWODA-UHFFFAOYSA-N 497.331 3.035 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)nc2n1 8883547 LFSGNQUGXFFFFI-UHFFFAOYSA-N 495.030 3.300 0 40 JGAB O=C(c1ccco1)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2Cl)CC1 9468076 NUBPNZOFIPDQNJ-UHFFFAOYSA-N 491.928 3.471 0 40 JGAB CSc1nnc(CCCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)n1C1CCCC1 9515651 CGTOSSUHPTVWDP-HNNXBMFYSA-N 477.656 3.188 0 40 JGAB CCN(CCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O)c1ccccc1 9529810 PTSDPFBJJVGTPZ-UHFFFAOYSA-N 494.592 3.070 0 40 JGAB CC(C)CN(C(=O)CN1CCC[C@@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9672034 RVBOQKACZXWOAG-LJQANCHMSA-N 481.622 3.055 0 40 JGAB C[C@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c2ccccc2S1 9683468 PJFKUTRXSTZXLV-OWJWWREXSA-N 467.547 3.142 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NC[C@H]1CCCO1)OCCO3 9704192 RHOQJKIOOOOHAK-QGZVFWFLSA-N 471.604 3.417 0 40 JGAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9728023 RYXNENGDXVMVTG-LJQANCHMSA-N 463.625 3.152 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9798852 UHZAZTIJQPXEEL-UHFFFAOYSA-N 455.536 3.086 0 40 JGAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)s2)cc1 9804359 VQUSCCVBPAKSMS-UHFFFAOYSA-N 450.567 3.425 0 40 JGAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccc(C(F)(F)F)cc1 9827593 OOAYNJWXIVTUNT-UHFFFAOYSA-N 456.490 3.184 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(Cl)c21 9872417 LKCZHZDFUHFQCQ-JOCHJYFZSA-N 472.954 3.441 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCCn1nc(C)cc1C 9912168 KJPBWONLHGWOJX-UHFFFAOYSA-N 468.579 3.080 0 40 JGAB COc1cc2c(cc1NC(=O)COC(=O)Cn1cnc3ccccc3c1=O)oc1ccccc12 9980497 SMXFUTNSYVQDCA-UHFFFAOYSA-N 457.442 3.486 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10371839 DANMWUXZSYWMEY-UHFFFAOYSA-N 499.564 3.420 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 10540901 NBEJUMXGOJPLJY-UHFFFAOYSA-N 463.563 3.289 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1F 12371820 HKBSAPSGGPECTB-UHFFFAOYSA-N 469.538 3.203 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1OC 12378270 FWECIQZJCXBPJA-UHFFFAOYSA-N 486.550 3.427 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCc2ccccc2F)cc1 12469878 FTNJUBPPRFHKTF-IBGZPJMESA-N 457.527 3.001 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2F)cc1 12473479 MCJGCCIHFNOWNE-UUWRZZSWSA-N 487.597 3.303 0 40 JGAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccncc1 12481695 RINRTMGDAFBCAH-QFQXNSOFSA-N 484.560 3.204 0 40 JGAB COCCN(Cc1ccccc1)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 12641660 YPRWLRTXBGSMON-UHFFFAOYSA-N 481.622 3.180 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(C(=O)NC2CC2)c1 12683595 AYFKCPZIVPYKNH-UHFFFAOYSA-N 471.579 3.404 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ccncc2)CC1 12762778 TXLXJTTVOLYNKT-UHFFFAOYSA-N 457.563 3.165 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C)N1CCCC1 12786243 ANJZWDFQVLQXJQ-VWNXMTODSA-N 473.639 3.260 0 40 JGAB COc1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)c(OC)c1 13083149 RAAXDATYRFPRRI-UHFFFAOYSA-N 492.511 3.151 0 40 JGAB CCOC(=O)C1=C(COC(=O)CSCc2c(C)noc2C)NC(=O)N[C@@H]1c1cccs1 13131306 NQOVRXKICWNVFO-GOSISDBHSA-N 465.553 3.001 0 40 JGAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13132098 QZUMJYGSSKYRIQ-UHFFFAOYSA-N 451.548 3.335 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)C2CCCCC2)cc1 13501646 NQAJVLLDIQLUDD-UHFFFAOYSA-N 458.584 3.348 0 40 JGAB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1 13958156 YUWZFCHSBDVHMO-PZUNEJSGSA-N 496.502 3.497 0 40 JGAB COc1ccc(NC(=O)c2c(NC(=O)CSc3n[nH]c(N)n3)sc3c2CCCC3)cc1 14164252 IBUDAYMSGMHYFG-UHFFFAOYSA-N 458.569 3.319 0 40 JGAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16046067 KYOQCUWVWMZSRI-MRXNPFEDSA-N 486.015 3.208 0 40 JGAB C[C@H](c1ccccc1)N(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18124472 OPUIRHIDKIKKRY-OAHLLOKOSA-N 450.520 3.490 0 40 JGAB Cc1ccc(C)c(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 19941160 HMLIEVJOXFIONN-STQSFFJQSA-N 489.613 3.466 0 40 JGAB COc1ccccc1-n1c(=O)n(CC(=O)N[C@H](C)c2ccccc2)c(=O)c2c(C)cc(C)nc21 20353598 MTQKOUDNSWAJRP-GOSISDBHSA-N 458.518 3.050 0 40 JGAB COc1cccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)c1 20867181 BRIBIBYKEKUJCD-UHFFFAOYSA-N 461.470 3.171 0 40 JGAB COc1cc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCN(C)CC3)c2cc1OC 21522577 YSPYMWAACHRDDT-UHFFFAOYSA-N 455.580 3.453 0 40 JGAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccccc1Cl 22909282 DOXAGHRBUIEXJA-UHFFFAOYSA-N 477.030 3.229 0 40 JGAB Cc1cccn2c(=O)cc(COC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)nc12 23221753 WLCHABMXNHSKFG-UHFFFAOYSA-N 499.570 3.012 0 40 JGAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 23242947 VQBUYDBTMQJHRD-KCWPFWIISA-N 474.557 3.078 0 40 JGAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(CC(=O)Nc4cccc(F)c4)CC3)c2c1C 23968340 HHTCMPPOMLEWNA-UHFFFAOYSA-N 498.628 3.040 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(c4ccc(C)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 25063234 LOGTZUOVSORUHS-OAQYLSRUSA-N 486.484 3.270 0 40 JGAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(I)cc2)CC1 33689605 AVZRYIINSBZDGI-UHFFFAOYSA-N 480.375 3.170 0 40 JGAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(Br)cc1 35193814 XBVWJFLUUWGOLU-UHFFFAOYSA-N 468.344 3.063 0 40 JGAB CCc1ccccc1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O 36685866 AEKXDSLJDGOOQQ-UHFFFAOYSA-N 465.535 3.151 0 40 JGAB Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)n2)n1 40288143 JOTLEHAGJIRDLZ-UHFFFAOYSA-N 464.429 3.193 0 40 JGAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)NC12CC3CC(CC(C3)C1)C2 107583347 CSWKYPIWSRUYKW-HQIAJKIDSA-N 484.687 3.281 0 40 JGAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)Cc2ccc(OC)cc2)n1C 110217817 HQRHDCCWPOWGKF-UHFFFAOYSA-N 467.595 3.284 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222577455 UVQUVMBIUBQQRI-KRWDZBQOSA-N 488.009 3.277 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223157340 NWZQHQPRUMYAHB-NRFANRHFSA-N 477.602 3.314 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3cccc4ccccc34)C2)cc1 223541962 YLDZIYBJOCULQH-HXUWFJFHSA-N 468.575 3.444 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223619282 UUQSRLBDQKXFAJ-BDTNDASRSA-N 483.609 3.058 0 40 JGAB CC[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 223669833 ZYDJRCLZVFKXNX-JXFKEZNVSA-N 452.960 3.452 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224152948 CZKQTJAUYUMKQJ-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)cc1 224371491 ZLQCUCMZGFHHML-UHFFFAOYSA-N 452.536 3.165 0 40 JGAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224672178 AXKPGDGDPWSERI-IBGZPJMESA-N 497.617 3.087 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)cc3I)CC2)cc1 225026398 GOLQHSXFQTUSLQ-UHFFFAOYSA-N 484.359 3.055 0 40 JGAB O=C(c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)N1CCCCCC1 225083393 ZKLSQQSATXMLKM-UHFFFAOYSA-N 455.536 3.157 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225148532 GCYLRWMLYYCXRV-NRFANRHFSA-N 489.638 3.103 0 40 JGAB CC(C)CSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 225565290 AAQBWXKLHYHOKE-UHFFFAOYSA-N 486.641 3.242 0 40 JGAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1Cl 225725220 LCIZTADZVBXPHH-UHFFFAOYSA-N 459.911 3.252 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1 225735628 LFICCFNHBZIWPM-UHFFFAOYSA-N 471.564 3.136 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253486908 BABKAYNXVYZGGU-RCTAOEEJSA-N 479.492 3.362 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408595059 SZEANXJSMVKYBZ-QGZVFWFLSA-N 466.987 3.117 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccc(F)cc1 408657312 PADYFTZGVHJSKP-FQEVSTJZSA-N 489.503 3.019 0 40 JGAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 409144033 XIRJIAHFTYKVSY-BWMZKYQQSA-N 487.814 3.014 0 40 JGAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)cc1 409153592 LVVHIEKFLBBYBU-WOJGMQOQSA-N 456.476 3.224 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OCCCn1ccnc1 585272065 KZRNNEHJSXXOOO-MHZLTWQESA-N 481.593 3.312 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1ccnc1 585275092 WFRQTXDLBLUMGE-RUZDIDTESA-N 487.984 3.266 0 40 JGAB Cc1ccc(C)c(NC(=O)CN2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)c1 643554818 OHRSOUXWYGQSBT-HHHXNRCGSA-N 465.594 3.235 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cn(C)nc2C)Cc2ccc(Cl)cc21 643589127 NTSHOTKAGSLOFT-UHFFFAOYSA-N 476.021 3.118 0 40 JGAB Cc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134675 XSOZSNCTPXARBQ-VLIAUNLRSA-N 464.474 3.176 0 40 JGAB biogenic COc1cc(C(=S)N2CCOCC2)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 2142441 ACLSLVJZGAQEND-UHFFFAOYSA-N 457.957 3.133 0 40 JGAB CCn1c(SC[C@@H]2NS(=O)(=O)N=C3CCCCCN32)nnc1-c1ccc(Cl)cc1 2643773 RJBTUWOXTFSCJL-MRXNPFEDSA-N 455.009 3.159 0 40 JGAB COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cccc(F)c4)C[C@@H]2C(=O)N3)c(OC)c1 4235920 VSICGLDEGZMACE-HSZRJFAPSA-N 489.503 3.429 0 40 JGAB biogenic,in-vitro O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN3CCCCC3)cc2)cc1 4782877 ZBFKVWBHYDPJMJ-UHFFFAOYSA-N 498.649 3.368 0 40 JGAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 8762339 CXHGWWJVUPMWKJ-SLOCAKCVSA-N 471.642 3.468 0 40 JGAB biogenic O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)N[C@@H]1CCS(=O)(=O)C1 8884142 YQLBVDHPEUFGJD-OAHLLOKOSA-N 465.593 3.459 0 40 JGAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCC1CCCCC1 9124742 BWVMMGRCALSUOV-UHFFFAOYSA-N 456.992 3.368 0 40 JGAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccccc2Cl)n(C)c1=O 9210385 YPTSEXYDBOHVHL-UHFFFAOYSA-N 452.927 3.163 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 9223842 DYAWPJNEQNMUNH-UHFFFAOYSA-N 450.495 3.141 0 40 JGAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccccc1 9449104 LSZQJWGQCVZEQS-MRXNPFEDSA-N 451.552 3.448 0 40 JGAB CC(C)n1nc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c2ccccc2c1=O 9467322 KWGJEKDMUBHNAX-UHFFFAOYSA-N 450.520 3.283 0 40 JGAB COc1cc(C(=O)N(C)Cc2ccccc2N2CCCCC2)ccc1OCC(=O)N1CCOCC1 9469238 VWLPOFLIHUIDOC-UHFFFAOYSA-N 481.593 3.195 0 40 JGAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9596467 XAENZKDUGMVTAX-SANMLTNESA-N 474.492 3.161 0 40 JGAB O=C(NCCCSc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 9683709 LXFFVUJBMLSJCZ-UHFFFAOYSA-N 455.552 3.163 0 40 JGAB CN(Cc1cccc(Cl)c1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9733485 LPWGUVIJRKGDNV-UHFFFAOYSA-N 478.423 3.417 0 40 JGAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cc(Cl)ccc1OC 9761933 ISSUHJHSEVRHRM-UHFFFAOYSA-N 475.860 3.228 0 40 JGAB O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N(Cc1ccco1)C1=CCCCC1 9872668 KKHYSDDZJUYITE-UHFFFAOYSA-N 477.608 3.274 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(C)cc2)n2nnnc2N1 10231979 ASEUHXIMCCSLPI-QGZVFWFLSA-N 454.284 3.069 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(OC)cc(OC)c1 10353853 AABVDMCROYOFNA-NRFANRHFSA-N 456.520 3.358 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4F)o3)CC2)c1 10443428 QYDPRTNHMNZPHM-UHFFFAOYSA-N 474.510 3.250 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O)c1ccccc1 10578383 NUCLBTPNERGLDV-CPJLOUKISA-N 460.490 3.176 0 40 JGAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1OC 11525783 PCUYFZVRUJERSZ-NDEPHWFRSA-N 487.556 3.053 0 40 JGAB COc1ccc(CCNC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1OC 12062648 ZJPUUEHDRGLBMN-UHFFFAOYSA-N 493.944 3.233 0 40 JGAB CC(C)c1n[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 12531971 OGVXOBOEMQPPMM-UHFFFAOYSA-N 458.009 3.487 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12600541 FNASXMGIAXOUBV-UHFFFAOYSA-N 494.953 3.081 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2cccnc2-n2cccn2)cc1 12753062 NQRLUBSXQMDGLG-UHFFFAOYSA-N 499.527 3.044 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12802812 ZYCOHYLBLICRNP-UHFFFAOYSA-N 461.921 3.437 0 40 JGAB CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1OCC 12853016 JQXURAGBRWHPHO-KDURUIRLSA-N 490.622 3.254 0 40 JGAB CCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2sc(C)c(C)c2c1=O 12921415 RAFRJRVRBPAFRG-UHFFFAOYSA-N 459.553 3.272 0 40 JGAB C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12940917 IJQWICQDFCNXNP-CABCVRRESA-N 490.626 3.316 0 40 JGAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(-n3cnnn3)c2)ccc1OC 13042444 GZQAVWAUUWXGQY-UHFFFAOYSA-N 492.561 3.134 0 40 JGAB Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)cc1 13116216 KMUSLHPCBIVALZ-IBGZPJMESA-N 457.577 3.353 0 40 JGAB O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13117539 BZYWMHZPDXCYSW-KPKJPENVSA-N 468.554 3.007 0 40 JGAB Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c(=O)n(-c2ccccc2)n1C 13129271 QSLVHVBFFARZFZ-UHFFFAOYSA-N 495.630 3.402 0 40 JGAB CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 13145784 BAWHENBJVINYLS-UHFFFAOYSA-N 460.596 3.394 0 40 JGAB C[C@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 13146088 IBTNATYBOMNCHX-OXJNMPFZSA-N 473.422 3.438 0 40 JGAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1C[C@@H]1CCCO1 13831851 SNSWOQLDMFZBTI-QFIPXVFZSA-N 474.565 3.213 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NCC(F)(F)F 14170594 PQBHXORGUSHHJX-UHFFFAOYSA-N 469.485 3.324 0 40 JGAB COc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)N1CCOCC1 16050971 PZKAAOCCNSNWPP-UHFFFAOYSA-N 468.531 3.413 0 40 JGAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)[C@@H](C)N4C(=O)c5ccccc5C4=O)n3)cc21 19796500 CZMSZCYPWUAYSO-CYBMUJFWSA-N 476.514 3.179 0 40 JGAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccc1Cl 19863152 UFPLAOCJJCNANU-HNNXBMFYSA-N 468.934 3.446 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c(OC)c1OC 20044850 VSCXSUQNYXTYMP-UHFFFAOYSA-N 497.013 3.224 0 40 JGAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1OC)Cc1cc2cc(OC)ccc2[nH]c1=O 20109391 ZTMCRMOKZFWKLJ-QHCPKHFHSA-N 492.580 3.332 0 40 JGAB C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1 22932085 MTHWTHCLGBXFEB-GOSISDBHSA-N 462.516 3.309 0 40 JGAB C[C@H](NC(=O)C(=O)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181107 RKQSIJNGYKQXSN-OFVILXPXSA-N 476.646 3.475 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23866362 DGVRVVWWHCQHBN-UHFFFAOYSA-N 469.954 3.331 0 40 JGAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)Cc1ccccc1 24688304 FXAMEYWJMCIJJG-IBGZPJMESA-N 471.545 3.210 0 40 JGAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 24938635 YTKVDFMYVOPCGN-CLOONOSVSA-N 485.487 3.257 0 40 JGAB Cc1ccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 27017663 JUQHDQOATXQHJH-UHFFFAOYSA-N 473.576 3.157 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc21 36365892 HCBQWPVGLMPYRD-JOCHJYFZSA-N 486.366 3.432 0 40 JGAB COc1ccccc1N1CCN([C@H](CNS(=O)(=O)c2ccc(C)cc2)c2cccnc2)CC1 56896417 AMOHLDYQDQXRAJ-XMMPIXPASA-N 466.607 3.240 0 40 JGAB CC(C)c1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1 65101302 HYUSCWWAMHMCDJ-UHFFFAOYSA-N 494.621 3.110 0 40 JGAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191473 LEGUYLCGVVDWMK-UHFFFAOYSA-N 457.487 3.047 0 40 JGAB COCCn1nc([C@@H]2CCCN(C(=O)c3csc(-c4ccccc4)n3)C2)n(C2CC2)c1=O 77150054 PIQBDEAQNVCOIQ-QGZVFWFLSA-N 453.568 3.169 0 40 JGAB COc1ccc(C(=O)COC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102085173 WUQUQSGNUXVSOO-XLYFVYOPSA-N 451.519 3.035 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1F 102992558 ULHBUMMLONCUFK-QZTJIDSGSA-N 485.537 3.215 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 104013741 GIWUJNGUYRIYLZ-QZTJIDSGSA-N 466.600 3.062 0 40 JGAB O=C(Nc1ccccc1F)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136566056 DPTLFFVJNGNGSL-MZKRTTBSSA-N 474.536 3.366 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222390654 KQJAIKKFFGXAPL-GOSISDBHSA-N 480.030 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCC(C)CC1 222694518 WKXHLMFRBZXPDP-KRWDZBQOSA-N 474.579 3.378 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223105010 RGJNEZZSYKIWRA-DLBZAZTESA-N 481.565 3.063 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccccc1Cl 223125677 IQBQPCFAJBVLRX-UHFFFAOYSA-N 481.962 3.094 0 40 JGAB Cc1nccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223322559 FWRIYCMXJWHNGY-UHFFFAOYSA-N 488.982 3.416 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccccc2CN2CCCC2=O)S(C)(=O)=O)c1 223682394 FPCMSNJZNZLZOE-UHFFFAOYSA-N 471.623 3.288 0 40 JGAB Cc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230297 UMWAERSNOUTBED-XMMPIXPASA-N 466.559 3.288 0 40 JGAB 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466.456 3.243 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)Cc2ccccc2)c1 409375911 QTGPWPLVJZMZSH-UHFFFAOYSA-N 497.573 3.492 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1ccnc1 585275093 WFRQTXDLBLUMGE-VWLOTQADSA-N 487.984 3.266 0 40 JGAB COc1ncccc1C(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643571666 ONVILLLLJXJPKN-UHFFFAOYSA-N 467.566 3.322 0 40 JGAB COc1cc2cc(CN(CCO)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1OC 925567 OANUSDOZHGWDAD-UHFFFAOYSA-N 474.579 3.026 0 40 JGAB COCCCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1cc(C)ccc1C 2785693 PSNZUPAPNDEORX-UDWIEESQSA-N 455.584 3.293 0 40 JGAB CCOC(=O)C1=C(c2[nH]c(C)c(C(=O)OCC)c2C)NC(=S)N[C@@H]1c1ccc(OC)c(OC)c1 3268799 OLRUFDMQCSVUOY-HXUWFJFHSA-N 487.578 3.319 0 40 JGAB CC(C)CCn1c(SCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 3384172 UHHXNHPCZFXZCT-UHFFFAOYSA-N 497.573 3.123 0 40 JGAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC2CCCCC2)cc1 6190792 GQOKIOIXTGLACS-AWEZNQCLSA-N 457.600 3.432 0 40 JGAB 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CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937377 UUYLAUBBSVTDQT-FGZHOGPDSA-N 468.602 3.036 0 40 JGAB CCOC(=O)[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 35107291 ZRFKEAQJAZBTJZ-KPENOIPVSA-N 476.869 3.143 0 40 JGAB CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C 44962878 OHYGPBKGZGRQKT-AOJWNCTJSA-N 464.986 3.126 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478461 ITVSRFFNHIGBIX-DEOSSOPVSA-N 466.557 3.381 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)cc3OC)c2=O)c1 67207170 WHPPJXVLZIRKRV-UHFFFAOYSA-N 495.557 3.328 0 40 JGAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1cccc(OCCN2CCOCC2)c1 70036438 NRQIFAXBVZSPMR-KXAIUKJUSA-N 497.680 3.371 0 40 JGAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1n[nH]c(CCc3c[nH]c4ccccc34)n1)C=C2 95614193 RQJZSJLOUUFGGO-UHFFFAOYSA-N 486.532 3.083 0 40 JGAB biogenic CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 96247039 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CZEWMMRRUFMLLE-UHFFFAOYSA-N 459.553 3.121 0 40 JGAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 224983302 GEAPWTPSDVZAGQ-UHFFFAOYSA-N 469.538 3.496 0 40 JGAB COC(=O)c1ccccc1NC(=S)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 225224871 RYKBINKNEHOQQC-UHFFFAOYSA-N 459.568 3.014 0 40 JGAB CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)CC1 225260455 XMMIZHDOYFILDF-LDADJPATSA-N 464.638 3.141 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225707325 NTSGAYPCPBGAPR-OAQYLSRUSA-N 489.638 3.102 0 40 JGAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)c2cn3c4c(cccc4c2=O)CC3)c2ccccc2O1 225860815 ZRHFEWJJQSXDLW-XMMPIXPASA-N 465.509 3.282 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)cc1Cl 408592840 MCDQUHUYKTZJCF-UHFFFAOYSA-N 466.987 3.464 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)c1 408665118 UIFGSIDBQFAWKA-UHFFFAOYSA-N 465.300 3.367 0 40 JGAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408714123 JFNXYUNGFVIZCQ-GOSISDBHSA-N 460.943 3.202 0 40 JGAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)c1 409157377 VGVAHTOBISLMDC-UHFFFAOYSA-N 474.612 3.129 0 40 JGAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 409409287 GUPBBSNSTOXHEE-LJQANCHMSA-N 493.651 3.271 0 40 JGAB COc1ccc(CN2C[C@@]3(CCN(C(=O)C4CC(C)C4)C3)Oc3ccccc3S2(=O)=O)cc1 585091857 HDQPUHUAMWKQPJ-WNEJPSKBSA-N 470.591 3.296 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3c(F)cccc3F)C2)CC1 585268777 JMNZNXVTUIWRGM-AREMUKBSSA-N 471.548 3.430 0 40 JGAB CCOc1cc(CN(C)C[C@@H](O)COc2ccccc2OCC)ccc1OCCN1CCOCC1 585274593 YOEHZOYZIXHQGV-HSZRJFAPSA-N 488.625 3.067 0 40 JGAB C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)C1CCCC1)CC2 643588293 DMRMXZNLTYVAGL-FQEVSTJZSA-N 469.626 3.212 0 40 JGAB CCOC(=O)c1cc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)nn1C 2794058 OFXWSAOPDUVMCI-UHFFFAOYSA-N 463.466 3.373 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 3297361 VWMNFCNEQKBMSI-VWLOTQADSA-N 461.587 3.151 0 40 JGAB C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl)C(N)=O 3363891 QVZDIUPDFXVCOJ-QMMMGPOBSA-N 451.715 3.478 0 40 JGAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cccc(C(=O)O)c1 3364057 ZMGIAKJLFJQPHF-UHFFFAOYSA-N 471.498 3.462 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CCCC2 3379129 HIUNIOKVDIZQOS-PEBXRYMYSA-N 480.608 3.128 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCc1c(C)noc1C 3398276 IHLPKRMCJLYIRZ-UHFFFAOYSA-N 499.589 3.334 0 40 JGAB COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC 6408148 OZYQICKIJGDGKK-UHFFFAOYSA-N 482.650 3.335 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(OC)c1 6632191 NFBMFWMTABGPBS-HXUWFJFHSA-N 468.533 3.214 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2ccccc2)CC1 8965527 RJLPQFWUXRKYIN-UHFFFAOYSA-N 458.628 3.040 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9006043 GFDUSQJGZLNZBJ-OAQYLSRUSA-N 496.994 3.246 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1 9109470 ATTLUMNTJNZHLW-KRWDZBQOSA-N 459.550 3.358 0 40 JGAB O=C(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9144732 YNSSZOHZCRBBFJ-UHFFFAOYSA-N 493.998 3.024 0 40 JGAB NC(=O)N[C@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(Oc2ccccc2)c1 9349404 VMAPMDKCLDWFFB-OAQYLSRUSA-N 462.506 3.156 0 40 JGAB O=C(CNC(=O)c1ccc2ccccc2c1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9385565 LTQQAYLARSCEMB-UHFFFAOYSA-N 478.508 3.096 0 40 JGAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9465051 JRHMDZADMLSTTC-OAQYLSRUSA-N 462.527 3.104 0 40 JGAB CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)c(=O)[nH]c1=O 9492548 NKMYZUMXWOYQBL-UHFFFAOYSA-N 463.563 3.096 0 40 JGAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9585464 SWRFXRREMMHRPT-JOCHJYFZSA-N 485.606 3.408 0 40 JGAB CN(C)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 9670187 PQKMVKDZCVKFSU-HXUWFJFHSA-N 451.548 3.337 0 40 JGAB O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9671259 JFRKQXMVHMTLLH-UHFFFAOYSA-N 481.555 3.089 0 40 JGAB COc1ccc([C@H]2CCCN2CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(OC)c1 9780040 JRMOSFLDPJQZSW-JOCHJYFZSA-N 473.595 3.264 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)n1 9847287 SQWLSRZEARTMPB-UHFFFAOYSA-N 493.572 3.355 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)ncnc32)c1 9850938 RLTCNBXMPWCMRQ-UHFFFAOYSA-N 483.454 3.200 0 40 JGAB CCCc1nn2c(=O)cc(COc3ccc(NS(=O)(=O)c4ccccc4)cc3)nc2s1 9858829 WRRLRIRSYRFHTC-UHFFFAOYSA-N 456.549 3.483 0 40 JGAB CC(=O)N[C@H](CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(C)cc1 9990935 XJXJDJGBAWTJOC-JOCHJYFZSA-N 450.535 3.455 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)o2)cc1C 10129912 ZZNGWYKPDFHYNT-IAGOWNOFSA-N 470.551 3.404 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCC(C)CC1 10544093 BZUKFSHQRDXGQL-PMACEKPBSA-N 465.660 3.214 0 40 JGAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc(C)c1C 12556612 WOFFYVPOBQWIJO-SFHVURJKSA-N 480.656 3.440 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c1 12640390 QHPGPYLKCYNQPH-UHFFFAOYSA-N 468.457 3.263 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 12740602 DDGNPDZPZFDFJN-UHFFFAOYSA-N 459.612 3.131 0 40 JGAB CCc1sc(C(=O)NCC(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1C 12853636 JPIXMADFEPMOPP-UHFFFAOYSA-N 459.881 3.380 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12997884 BKIPOFZCWWFHGB-UHFFFAOYSA-N 476.961 3.428 0 40 JGAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC 13121540 XUVNTJACIBJMPJ-UHFFFAOYSA-N 452.960 3.462 0 40 JGAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502838 LTRPASPBSQUXGM-QHCPKHFHSA-N 487.553 3.071 0 40 JGAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507313 DKJODONSXGQDEK-DEOSSOPVSA-N 476.533 3.246 0 40 JGAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1C1CCCCC1 13541108 PJKGWQUYMQCAHO-YIXXDRMTSA-N 458.562 3.335 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccc1 13626065 CHKRSOGVBMLJEQ-LEDOBFOHSA-N 489.613 3.074 0 40 JGAB COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]3C=C(C)c4ccccc4N32)c1 13654358 NINRGKXLZNAIJJ-SXGYVVAPSA-N 472.541 3.332 0 40 JGAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(c2nc3ccccc3o2)CC1 14281755 XVHJCQYFHPCLFL-QFIPXVFZSA-N 452.530 3.373 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1 14360070 UVPKGULBJQJODU-AREMUKBSSA-N 472.501 3.353 0 40 JGAB CCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14579800 NTNDCAOKTLIMAM-UHFFFAOYSA-N 452.580 3.152 0 40 JGAB COc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccccc2OC)cc1Cl 14797663 RTJITCOFAGGRIA-HNNXBMFYSA-N 458.989 3.396 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1OC 15739094 KXOLPFSNHQHZHU-UHFFFAOYSA-N 474.623 3.389 0 40 JGAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 16044261 QJZDDYFAHKXCKK-UHFFFAOYSA-N 478.954 3.269 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 16352173 SIBBKZMDHACPKI-OAQYLSRUSA-N 450.539 3.277 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)O[C@@H](C)C(=O)Nc3sccc3C(N)=O)cc2)c1 16770393 OFZPNVVYLUVFDP-AWEZNQCLSA-N 497.529 3.057 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)c2)C1 17727725 POSHTVOORNMJAA-KGVIQGDOSA-N 458.580 3.340 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccco1 18221131 GNGAMNOECDDWMF-HXUWFJFHSA-N 460.870 3.310 0 40 JGAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 19125512 YDBOOBARUFZKJK-OYRHEFFESA-N 491.679 3.492 0 40 JGAB CN(c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccccc1 19856951 WZTJHBMUJJEIBZ-UHFFFAOYSA-N 493.585 3.198 0 40 JGAB CCN(CC(=O)N[C@H](C)c1ccc(Br)cc1)S(=O)(=O)c1cc(F)ccc1OC 20015985 JYFQNOWTEKLYBY-CYBMUJFWSA-N 473.364 3.485 0 40 JGAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 20023175 OZWVWRBGCVTWEA-HNNXBMFYSA-N 485.027 3.339 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)ccc1Cl 20045070 CMHBTOZDKKADNG-KRWDZBQOSA-N 473.334 3.336 0 40 JGAB C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466966 MVWMSWNNPWKPSR-LOQDEGGOSA-N 470.639 3.412 0 40 JGAB biogenic,in-vitro CCSc1nnc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)s1 22566829 GXMLUMHATPDQQM-UHFFFAOYSA-N 455.359 3.428 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(F)cc2)c2c1CCCC2 23681637 HNUYUQRUOKZZHZ-UHFFFAOYSA-N 484.553 3.163 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cnc(SC)n2-c2ccccc2)N2CCOCC2)cc1 23935821 XHIOSBABAHJWFQ-NRFANRHFSA-N 452.580 3.406 0 40 JGAB CCc1cc2oc(=O)cc(COC(=O)c3ccccc3CN3C(=O)CNC3=O)c2cc1Cl 32885778 NDYIBJJLCAMUEK-UHFFFAOYSA-N 454.866 3.418 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nccn3c2=O)c1 33308985 CBEZNTWMPUDFNE-UHFFFAOYSA-N 461.478 3.116 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 35268031 USUXHKNFROTSHL-UHFFFAOYSA-N 451.548 3.424 0 40 JGAB NC(=O)C1CCN(C(=O)c2ccccc2NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)CC1 40088151 FRBKRSKUHLZLJP-AATRIKPKSA-N 469.925 3.101 0 40 JGAB O=C(c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCCC1 40158106 KPXJQZHRMKQGOM-UHFFFAOYSA-N 477.586 3.223 0 40 JGAB COc1cc(N2C[C@H](C(=O)NCCCn3ccc4ccccc43)CC2=O)cc(OC)c1OC 48333117 YTHAFMYHECVRAS-GOSISDBHSA-N 451.523 3.227 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1C 56896472 FDHGCLGUIGQTTH-XMMPIXPASA-N 484.597 3.380 0 40 JGAB CCOC(=O)Nc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1 58160741 LAVKOMJLQVUNNJ-UHFFFAOYSA-N 465.506 3.408 0 40 JGAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4F)CC3)nc2N)cc1 67336141 FCHWECMJNVWORY-UHFFFAOYSA-N 455.559 3.481 0 40 JGAB CCCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337612 TYTIKCHDJSSAGN-GOSISDBHSA-N 494.061 3.330 0 40 JGAB COc1ccccc1N1CCN(c2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)CC1 101282157 SJUBZRRWKODFGS-AVPGHZDXSA-N 499.011 3.468 0 40 JGAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102733834 JUMCWXATNOIGLB-MQSCRBSSSA-N 474.469 3.453 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O 106744405 YVCZNKBBNBDFQR-JYRVWZFOSA-N 491.303 3.298 0 40 JGAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 223196822 WFKVIUOMJFSTOR-BJKOFHAPSA-N 491.617 3.265 0 40 JGAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 223197058 IXOQMYJGALGDPG-BJKOFHAPSA-N 491.617 3.265 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223212796 RVVCKXXDLCELFZ-LJQANCHMSA-N 483.993 3.107 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223542896 RCLDMRUYZSWHHL-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223802278 ZTTOLUODLUTTKE-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224240677 PAADENRYVUNOIO-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(OC)c3)S(C)(=O)=O)cc2)c1 224693238 PHXGWDNYYPUSNY-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224748989 IKRATUIYZUTOBS-UHFFFAOYSA-N 494.057 3.343 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225050743 WVEOPCDXAILKHX-GOSISDBHSA-N 480.030 3.092 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 225428604 UZUXLHXFEIVXEU-ZDUSSCGKSA-N 490.384 3.062 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC 225555489 FXSIZGRSEUQPPJ-KRWDZBQOSA-N 466.987 3.417 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225727847 VOMPREPLNYPYGY-QFIPXVFZSA-N 477.602 3.232 0 40 JGAB CN(c1ccc(CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1)S(C)(=O)=O 225975825 KSFWUOLFJNPLQR-UHFFFAOYSA-N 460.987 3.445 0 40 JGAB CCOC[C@]1(C(N)=S)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242687999 VCBBVBPZHIMCGZ-GGPKGHCWSA-N 453.969 3.317 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253486907 BABKAYNXVYZGGU-JBXUNAHCSA-N 479.492 3.362 0 40 JGAB CC(C)[C@@H]1C[C@@]2(CCCN(C(=O)c3ccc(=O)n(CC(N)=O)c3)C2)CO[C@H]1c1ccc(F)cc1 257276674 NURIOZXIVRQUMZ-PMWMKWCKSA-N 469.557 3.129 0 40 JGAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)C1 260380226 MFLDILZCJIPQDY-ZDXQCDESSA-N 463.688 3.145 0 40 JGAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2)C1 408646204 VUIQJPLATIZLDE-NNGJUIOHSA-N 468.509 3.203 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408671597 ZGQNBGUCYDDZPM-ULOHNXOTSA-N 487.512 3.142 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408936757 FWYALFWHYNLUSQ-RZXXJPOTSA-N 468.962 3.379 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccccc1OC 409097349 IGGDPGUAHKAEGJ-CKNGIZQFSA-N 467.616 3.174 0 40 JGAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)c(C)c1 585273453 RLJTZJYACMSQOX-UHFFFAOYSA-N 454.611 3.420 0 40 JGAB COCCN1CCCCCN(C(=O)c2cn(C)nn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584664 TVFDFWLCRALTAG-FQEVSTJZSA-N 471.602 3.024 0 40 JGAB C[C@@H]1CC[C@](C)(CNC(=O)CCn2cnc3c(cnn3C)c2=O)C[C@H](c2ccccc2)C[C@@H](O)C1 643588038 URIWVPCWCOYBOA-JXPGZLFOSA-N 479.625 3.388 0 40 JGAB CCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 832988 UZSDPRXZEHQKDI-YBEGLDIGSA-N 478.311 3.469 0 40 JGAB O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 855877 RYVXDXZWIKVHEK-UHFFFAOYSA-N 453.339 3.478 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCC[C@H](C)C3)o2)cc1 922243 CEOLVFUMUABGPU-HNNXBMFYSA-N 452.602 3.118 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1C 3290391 KJZIEGKKVFRDHW-UHFFFAOYSA-N 463.408 3.305 0 40 JGAB C[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cc1Cl 3347887 WBQUSQUZXQHCSI-JTQLQIEISA-N 480.757 3.233 0 40 JGAB Cc1cc(C)c(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1C 3372879 UZHGWXQUUYKMRR-QHCPKHFHSA-N 475.563 3.112 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2cccs2)cc1 3431196 WLNRVDSMPCCPOE-UHFFFAOYSA-N 474.560 3.421 0 40 JGAB O=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 6147736 RPLDQIFEGBYHPR-UHFFFAOYSA-N 474.586 3.491 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 8721147 ISOJNTKGHJYFNC-UHFFFAOYSA-N 451.552 3.000 0 40 JGAB CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)O 8791582 KEQLWLZWXJSHBK-QUCCMNQESA-N 489.613 3.076 0 40 JGAB biogenic CCOc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 8883755 GYXSVBDTXMEIDM-SFHVURJKSA-N 462.568 3.168 0 40 JGAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 8995176 LQGSPETUJAAFSB-UHFFFAOYSA-N 478.480 3.018 0 40 JGAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9095658 ULMJBGSXKDKOCI-IBGZPJMESA-N 455.580 3.407 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)cc1 9125354 JCTFQXSAFWWRCF-UHFFFAOYSA-N 458.496 3.162 0 40 JGAB C[C@@H](Sc1nc(Nc2ccccc2)c2ccccc2n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 9207096 VMBTZFYGUNCTLP-WBVHZDCISA-N 456.593 3.500 0 40 JGAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 9224012 YIPJXGMBFFLNHT-UHFFFAOYSA-N 456.608 3.470 0 40 JGAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9467273 LLIZCSIQJWCTOY-UHFFFAOYSA-N 482.587 3.122 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC(c2ccccc2)c2ccccc2)c1 9471045 HNSATUJXXSQJIZ-UHFFFAOYSA-N 479.602 3.293 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 9642359 TXOAUNREGNUYSE-MUUNZHRXSA-N 484.556 3.484 0 40 JGAB CN(C)C1(CNC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)CCCCC1 9671067 BMPCPYTYTAUHMG-UHFFFAOYSA-N 473.595 3.253 0 40 JGAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 9713729 LYSVGOLPHIRAON-DTQAZKPQSA-N 453.564 3.230 0 40 JGAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccccc1)Nc1ccccc1 9805381 CZCYFFKRTVTKQT-NRFANRHFSA-N 458.543 3.358 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)Oc2ccccc21 9933199 SZRJEILAQTYYTP-HXUWFJFHSA-N 492.041 3.487 0 40 JGAB Cc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1 11998642 PBRUFBVCFKEKFP-QHCPKHFHSA-N 469.607 3.265 0 40 JGAB CCCn1c(CSc2nnc(C3CC3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12506268 BWRAIXFHHXKAOA-UHFFFAOYSA-N 463.585 3.020 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2ccccc2C(F)(F)F)c1 12545670 KHTGJEXLNIDJBO-UHFFFAOYSA-N 472.485 3.149 0 40 JGAB O=C(c1cc(O)nc2ccccc12)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12852775 ZYMQOPPIEPLDJQ-UHFFFAOYSA-N 466.346 3.394 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3ccn(Cc4ccccc4)c3=S)CC2)c1 12924555 DRAXRLPUYAJFGR-UHFFFAOYSA-N 488.635 3.049 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 12938692 IOHFTVNGYYGWJU-WBVHZDCISA-N 458.356 3.422 0 40 JGAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1ccc(F)cc1 13013501 DPAMWQIGGRUVPE-MRXNPFEDSA-N 466.531 3.040 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1 13097284 ASRHFTGCRDVPNV-UHFFFAOYSA-N 469.607 3.376 0 40 JGAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4F)c3)nc2s1 13368088 JRZCVPLKLDWAIC-UHFFFAOYSA-N 454.483 3.449 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc(F)cc1 13501293 CASAAEKPDAYQIW-UHFFFAOYSA-N 466.488 3.424 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 13565671 VHRJXJHPRKFHCU-NRFANRHFSA-N 463.912 3.086 0 40 JGAB O=C(Nc1cccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1)c1cccs1 14129555 FFGFHEPTIYNUJH-UHFFFAOYSA-N 479.587 3.028 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(F)cc1 20060972 BKAUMQRUQNHYMZ-UHFFFAOYSA-N 495.529 3.170 0 40 JGAB COc1ccc(OC)c([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20219636 IMGXKPCZEPUHFS-QHCPKHFHSA-N 464.518 3.078 0 40 JGAB O=C(CCC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)NCc1ccccc1Cl 20736773 HCIBMYBHUPDKRE-UHFFFAOYSA-N 452.942 3.202 0 40 JGAB COc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20768711 NSENFLQWWBBSOI-UHFFFAOYSA-N 452.598 3.082 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1 21707559 VVALUVHEYOHWRE-UHFFFAOYSA-N 455.536 3.324 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 22248879 JCEZXVYWODBCDZ-UHFFFAOYSA-N 466.003 3.098 0 40 JGAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1 22280871 VBOSXHHZDNKIEH-IBGZPJMESA-N 486.615 3.471 0 40 JGAB CCOC(=O)N1CCN([C@H](c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697774 UTILFGXNPPKXLL-JOCHJYFZSA-N 475.611 3.094 0 40 JGAB O=C(CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)N1CCc2ccccc21 22804686 OSZRILKAGHYJGU-UHFFFAOYSA-N 491.642 3.420 0 40 JGAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 23261835 RJNBUTQYMYSSRM-KRWDZBQOSA-N 454.537 3.441 0 40 JGAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1=O 23872976 IDEOQIDQUHDCGS-NRFANRHFSA-N 495.889 3.469 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@@H]1C2 35457053 NNOMPFCNQCRAIO-UOFJDZAFSA-N 462.539 3.007 0 40 JGAB biogenic,in-vitro CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 36383373 KLFUIYSNZGSKHO-OAQYLSRUSA-N 476.499 3.056 0 40 JGAB CC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2cccc(C)c2C)CC1 57671655 ARTXXPQOXAHUBV-QFIPXVFZSA-N 468.627 3.303 0 40 JGAB CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@H]1CCN([C@@H](C)c2ccccc2)C1 58331623 FNAKJDLXBACTLA-JNMBUGSCSA-N 460.578 3.064 0 40 JGAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2 67218168 JJLDRPILZNVGMF-UHFFFAOYSA-N 469.906 3.277 0 40 JGAB COc1ccc(-c2cc3nn(CC(=O)Nc4cc(Cl)ccc4OC)c(=O)n3c(C)n2)cc1 67226642 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257219734 DHXVWURQKKLCLL-MHZLTWQESA-N 474.561 3.326 0 40 JGAB CN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1 257278493 OCLPDVDKXHRXKU-NDEPHWFRSA-N 489.620 3.208 0 40 JGAB Cn1c(COCC(=O)N2CCCC[C@@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)nc2ccccc21 257290324 QCKUDUKLEDFOEX-JOCHJYFZSA-N 464.570 3.239 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260727330 IZKQQWTXFQTVDY-OAQYLSRUSA-N 473.639 3.320 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1 408596329 SBDLJQBUPJVEFQ-UHFFFAOYSA-N 465.528 3.069 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)c(Cl)c1 408616012 DYLDSGYGELDHPM-VMPITWQZSA-N 465.978 3.103 0 40 JGAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)S2)cc1 408781544 UHLRQCRIKZPDPH-OSZUCUMASA-N 487.006 3.409 0 40 JGAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(c2ccc(F)cc2)CC1 409393914 ZDIDCZILTPLGQD-ZDUSSCGKSA-N 460.358 3.148 0 40 JGAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCC[C@H]1c1ccc(F)cc1 504138461 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BVHCYEDHJBOLCD-UHFFFAOYSA-N 493.998 3.024 0 40 JGAB Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(Br)c1 3613371 YLINEUYSWIGEHU-UHFFFAOYSA-N 457.321 3.170 0 40 JGAB CCn1c(CCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8899902 NRMIXSIQHGCUQT-UHFFFAOYSA-N 482.606 3.137 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 9094983 WNKSUUXUGZXBHV-UHFFFAOYSA-N 454.570 3.069 0 40 JGAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 9252471 AVXAOGGVOBMGOZ-JYFHCDHNSA-N 463.534 3.055 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC(c2ccccc2)c2ccccc2)c1 9412888 KINOINGLQGDGHI-UHFFFAOYSA-N 493.629 3.335 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)[C@H]1C=CS(=O)(=O)C1 9415667 ALIBGAOZBQDHQM-FQEVSTJZSA-N 495.022 3.472 0 40 JGAB CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)c2ccccc2c1=O 9632125 RQYCLUQRIBDANT-UHFFFAOYSA-N 472.567 3.098 0 40 JGAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc21 9669585 DYCFUENKCAIKRX-IZZNHLLZSA-N 498.535 3.407 0 40 JGAB C[C@@H](NC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(S(N)(=O)=O)cc1 9671141 HGBJPNPRRYUHPP-QGZVFWFLSA-N 461.547 3.132 0 40 JGAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9711781 QQKMLDKXPBYIBR-OAHLLOKOSA-N 492.652 3.077 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc2c(c1)OCCCO2 10036034 GWQQYJPASVUFHJ-UHFFFAOYSA-N 470.526 3.379 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)n1 10045486 QYTOQVWYDNFYFH-UHFFFAOYSA-N 479.514 3.306 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(=O)[nH]c(C)c2C(C)=O)cc1 10914579 OXUPFJIAGBJTCV-UHFFFAOYSA-N 466.519 3.273 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3cccnc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 11696170 OSESRZBEZKLSLT-IBGZPJMESA-N 491.573 3.100 0 40 JGAB O=C1C[C@H](NC(=O)N2CCn3cccc3[C@@H]2c2ccccc2F)CN1c1ccc2c(c1)OCCO2 12361888 OKLCJYPXMUXODS-GKVSMKOHSA-N 476.508 3.319 0 40 JGAB Cc1ccc([C@H](OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 12530628 PFYQXNZPIZXMMX-XNMGPUDCSA-N 480.630 3.468 0 40 JGAB CN(CCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccccc1 12613432 YJARCZIDGFRVNV-UHFFFAOYSA-N 467.547 3.125 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)nnc2N2CCCC2)cc1 12633186 SYVNBOXOOGBZJJ-UHFFFAOYSA-N 486.548 3.301 0 40 JGAB Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C 12976382 RJIFUBAEOZXMJK-YVXFQLMNSA-N 473.639 3.391 0 40 JGAB Cc1cccc(OCCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 13141064 BBXIOWZLQQWIPS-UHFFFAOYSA-N 474.517 3.071 0 40 JGAB CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565755 LMBQIWIKQPPYNQ-VWLOTQADSA-N 493.629 3.165 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C1)c1ccccc1 13857242 WJVPDKXBLRCERZ-SFHVURJKSA-N 468.465 3.266 0 40 JGAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)c4ccccc4C3=O)cc2)cc1 13900983 AYNJXTFYOLBHLD-UHFFFAOYSA-N 457.438 3.236 0 40 JGAB CCCn1c(SCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)n[nH]c1=O 16045574 IAWDYHFMZRDIQR-FQEVSTJZSA-N 451.552 3.460 0 40 JGAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19220752 GHUURPRUULKRRM-HSZRJFAPSA-N 457.582 3.490 0 40 JGAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19372415 VRUNPWYACKXPBH-KRWDZBQOSA-N 478.549 3.136 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N(CC)Cc3ccccc3)cc2c1 19973310 KXCAQQCBFHWNRY-QHCPKHFHSA-N 462.554 3.171 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCN2CCOCC2)cc1OC 25392476 SGAMSOKCFCHNFH-PKNBQFBNSA-N 462.550 3.018 0 40 JGAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(SC)cc4)sc3nc2=O)cc1 26779369 FEFUVOCQQPZKNB-XSFVSMFZSA-N 451.573 3.160 0 40 JGAB COc1cc2c(cc1OC)-n1c(S(=O)(=O)Nc3ccc(Br)cc3)cnc1C2 32611945 AFSLKUOWTDCZPY-UHFFFAOYSA-N 450.314 3.357 0 40 JGAB COc1ccccc1N1C(SCC(=O)Nc2cccc(Cl)c2C)=N[C@H]2CS(=O)(=O)C[C@H]21 32640337 KSEQBTFXXSAIPS-FUHWJXTLSA-N 480.011 3.371 0 40 JGAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCOc2ccccc21 33168094 VOXWSQYAUSIQBC-OAHLLOKOSA-N 465.369 3.275 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 35365908 XMLKRHTXDCOGTH-WUZBCOJSSA-N 456.546 3.238 0 40 JGAB biogenic COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCN(C(C)=O)CC3)o2)cc1 44974575 NWVMLISVOPCELM-UHFFFAOYSA-N 455.536 3.160 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1 45970133 KKDGBTRAAOJRCH-MRXNPFEDSA-N 483.575 3.218 0 40 JGAB COCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@@H]21 101469220 SFTKJMGIXGNLRM-LNRXMEIDSA-N 450.922 3.445 0 40 JGAB COc1ccc(C(=O)COC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102085167 WUQUQSGNUXVSOO-MBKTURHJSA-N 451.519 3.035 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1O[C@@H](C)CC 107963131 NRTWOEJRCRHFTE-KYJZABPNSA-N 455.305 3.091 0 40 JGAB Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12 147276680 HFYMDQMXVPJNTH-VQHVLOKHSA-N 485.433 3.154 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 223622566 GWHXTKJQDLVALY-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB O=C(NCC1=CCCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224002312 NSGZCEIHXARUQC-UHFFFAOYSA-N 453.608 3.423 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224205617 GZIPFRVYWWYSPL-NRFANRHFSA-N 498.020 3.497 0 40 JGAB CN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224864204 BSSBENQHHXHWLF-CHWSQXEVSA-N 465.384 3.021 0 40 JGAB COc1cccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225226591 LHJAHGUTPLRNOE-UHFFFAOYSA-N 460.596 3.170 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1CCC(C)CC1 225570698 GEDCQFKDXGJJCV-UHFFFAOYSA-N 465.660 3.041 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225716678 VYEVCLNOGJLEHI-NRFANRHFSA-N 480.030 3.293 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOc3ccccc32)cc1OC 226011628 XLSIMPSPLPTWEH-UHFFFAOYSA-N 496.585 3.363 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1OC 260917439 DHLUHTQLZHYNOZ-QGZVFWFLSA-N 478.611 3.351 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(Cl)c2)cc1 408636688 SWKOLLUQBHPQLZ-UHFFFAOYSA-N 489.937 3.266 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1C 408650899 CHNPUAPVOOXPBE-QHCPKHFHSA-N 499.567 3.497 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc2c(c1)OCO2 408705536 IDQYFLJETXCTFY-UHFFFAOYSA-N 471.000 3.274 0 40 JGAB COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 408971851 RAIRXHXIFSBDTJ-UHFFFAOYSA-N 453.358 3.497 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409358026 JSXMBAVFJVRYIB-UHFFFAOYSA-N 467.551 3.305 0 40 JGAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4cccn4)c3)C2)cc1 585273071 ABMBJLWRTYJMGJ-AREMUKBSSA-N 451.567 3.303 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCCn1ccnc1 585274484 YSEWOMAPVVOPFP-MHZLTWQESA-N 481.593 3.312 0 40 JGAB O=C(c1cccc(I)c1)N1CC[C@H](c2cccs2)S(=O)(=O)CC1 585393953 UKJKPKHOKMAXFJ-OAHLLOKOSA-N 461.346 3.355 0 40 JGAB COc1cc([C@@H](CC(=O)NC[C@H](c2ccccc2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604405897 WPRXEMNFAKHWQI-WOJBJXKFSA-N 466.534 3.309 0 40 JGAB biogenic CN1CCC(CC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)CC1 643578377 AZBNCWLBKCLPAZ-UHFFFAOYSA-N 471.642 3.025 0 40 JGAB Cc1cccc(COc2ccc([C@@H](C)NC(=O)NC3CCC4(CC3)NC(=O)NC4=O)cc2)c1 1631011045 VZCYGLGDFNYSNA-MBUSERKCSA-N 450.539 3.455 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1Cl 2287658 HGKUXOHWMYKBOG-WLJFKGHSSA-N 496.972 3.377 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cccc(OC)c2O)cc1 2642473 LABTUBJXCOGVPM-UHFFFAOYSA-N 450.447 3.457 0 40 JGAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCCCN(C)C)cc1 6198537 IAYBSDRAPJSMAH-UHFFFAOYSA-N 482.606 3.094 0 40 JGAB COc1ccc(S(=O)(=O)Oc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2OC)cc1 8996781 ARQOQHNBFVTGDA-HYARGMPZSA-N 494.550 3.242 0 40 JGAB Cc1cc(C(=O)COC(=O)CNC(=O)c2cccs2)c(C)n1Cc1ccc2c(c1)OCO2 9120133 WDOVBGZJVKQNRE-UHFFFAOYSA-N 454.504 3.099 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)C[C@@H](C)O1 9155832 MRGXNMKYDUTODA-JBYIUTFZSA-N 486.590 3.233 0 40 JGAB CCOc1ccc(C(=O)N(c2ccc(OC)cc2OC)[C@H]2C=CS(=O)(=O)C2)cc1OCC 9416084 YIQYVRROXRLMQI-KRWDZBQOSA-N 461.536 3.459 0 40 JGAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCc3cccs3)cc2)c1 9492006 LMIPBGPXGWGOCX-UHFFFAOYSA-N 454.504 3.247 0 40 JGAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc(-n2ccnc2)cc1 9515653 QGOBMEYGXAYLJZ-INIZCTEOSA-N 461.551 3.223 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)c(Cl)c2)cc1 9526103 JKJLZFHVIQYLND-UHFFFAOYSA-N 461.927 3.240 0 40 JGAB C[C@@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C(=O)Nc1ccc(Cl)cc1 9544381 AYJWYFYSYWBPQK-GTJPDFRWSA-N 461.927 3.214 0 40 JGAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c(=O)n2C 9571815 QMQNSPAYHGZTFL-UHFFFAOYSA-N 484.862 3.367 0 40 JGAB C[C@H]1Sc2ccc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2NC1=O 9596156 PWZXNZKHAWEHBW-OAHLLOKOSA-N 495.992 3.281 0 40 JGAB O=C(CSc1nnc(NCc2ccco2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9724657 OMBOGWWKCKXQKY-HNNXBMFYSA-N 464.594 3.056 0 40 JGAB CCN1CCN(c2ccc(NC(=O)c3ccccc3S[C@H]3CCS(=O)(=O)C3)cc2)CC1 9782705 BTUMAFBQIBSOLF-FQEVSTJZSA-N 459.637 3.360 0 40 JGAB CCCN1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(=O)OC)C1 9831991 MENNXUQHPLDTMB-UHFFFAOYSA-N 450.582 3.105 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccccc1OC(C)C)c1ccccc12 9925789 PYCQOXPOHXLSBP-HSZRJFAPSA-N 452.536 3.176 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@@H](c1ccc(F)cc1)c1cccs1 10223746 OSZJFMCGHBKQRU-DJJJIMSYSA-N 481.596 3.245 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 10301092 AUEWGSNSTMRNAA-UHFFFAOYSA-N 488.606 3.309 0 40 JGAB CCCS(=O)(=O)Nc1cccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)c1 12526133 ZNEPGKFMXZZCFY-GASCZTMLSA-N 452.602 3.156 0 40 JGAB CCN1C[C@@H](CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)Oc2ccccc21 12543650 YZLIQTMJERPDPW-DFHRPNOPSA-N 486.572 3.353 0 40 JGAB Cc1ccc2nc(CNc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cc(=O)n2c1 12561089 KCBIKUQLRBYEJK-UHFFFAOYSA-N 478.530 3.187 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2nnnn2C2CC2)c1 12585460 BBKAXPXZRWAXJN-UHFFFAOYSA-N 450.318 3.247 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCN(C/C=C/c2ccccc2)CC1 12641220 IHMVCCKFDKTGGA-RMKNXTFCSA-N 471.598 3.084 0 40 JGAB CCC(CC)[C@H](CNC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C)N1CCOCC1 12781112 JCHDWYZNFLPBIA-VWLOTQADSA-N 487.666 3.340 0 40 JGAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)NCc1ccccc1 12796170 CZVGDNYTEDBARO-QGZVFWFLSA-N 467.547 3.375 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 12807130 MWMDREBVKVIEOQ-UHFFFAOYSA-N 466.991 3.182 0 40 JGAB Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2ccc(Br)c(C)c2)cc1 12993519 GECCMNVJBQAAPB-HXUWFJFHSA-N 453.402 3.418 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(CC)cccc3CC)CC2)cc1 13032032 GDQBTHKRVHSWET-UHFFFAOYSA-N 459.612 3.155 0 40 JGAB CC(C)[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13500252 RZTHVDNSDWKQBT-AVRDEDQJSA-N 482.585 3.377 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 13857003 AVHHHUWGVZZICO-ZOCZBOFGSA-N 458.514 3.489 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C[C@](O)(c2ccc(C)o2)C(F)(F)F)c1 14241839 DARWNUVMYNERGQ-SFHVURJKSA-N 464.462 3.103 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(C)c1)c1ccc2c(c1)OCCO2 14399942 WUMAGHMHTYVJKQ-UHFFFAOYSA-N 469.357 3.324 0 40 JGAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1nnc(SCc3cccs3)s1)C2=O 16695124 FLYUFHPXJLWFTQ-ADLMAVQZSA-N 451.599 3.331 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cccc(I)c2)c1C 18092906 POLNRLNCKZFJKX-UHFFFAOYSA-N 458.321 3.411 0 40 JGAB Nc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc(Nc2ccccc2)n1 20034955 HDZNHFGDGQOKLJ-UHFFFAOYSA-N 482.566 3.119 0 40 JGAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1 20190273 QEIDJICYAZGAOT-UHFFFAOYSA-N 464.385 3.417 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c1 21601080 CDAXLBMDEIBRTG-LBPRGKRZSA-N 451.932 3.342 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698060 RZRXFGWBBVXQGF-VWLOTQADSA-N 492.576 3.178 0 40 JGAB O=C([C@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22997782 OXKHZSNGQXDOIH-LJQANCHMSA-N 475.517 3.470 0 40 JGAB CC(C)CN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24766914 DWEUISSEFDUIHM-UHFFFAOYSA-N 457.534 3.261 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN([C@H](C)c3nc(-c4ccccc4)no3)CC2)nn1-c1ccccc1F 24821896 YDWYYYXCIDGFPY-GOSISDBHSA-N 488.523 3.249 0 40 JGAB COc1cccc(NC(=O)Cn2nnc3c(sc4nc(-c5ccccc5)nc(C)c43)c2=O)c1 28286659 VJATZOAPCWZLGM-UHFFFAOYSA-N 458.503 3.419 0 40 JGAB O=C([C@H]1Cc2ccccc2CN1C(=O)c1ccco1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 30013648 MHOZCSUZAACBMY-XMMPIXPASA-N 471.557 3.126 0 40 JGAB O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1)N1CCCCCC1 35325704 HALTUHLDTBDGSV-UHFFFAOYSA-N 496.677 3.412 0 40 JGAB CCCCNc1nc(CSc2nc3cnn(C)c3c(=O)n2CC)c(C(=O)OCC)s1 36615148 YDFURZAADFLGOO-UHFFFAOYSA-N 450.590 3.287 0 40 JGAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)c1 57327756 WVKMKTXOUUXZCN-UHFFFAOYSA-N 463.943 3.099 0 40 JGAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3CCCC[C@H]3[C@@H](C)NC(=O)OC(C)(C)C)n21 58159210 ZDZVLCAVFUMUDJ-AEFFLSMTSA-N 454.575 3.157 0 40 JGAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O 61943431 ACSADKKZNXENEH-KHTISZTLSA-N 465.937 3.397 0 40 JGAB COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 63366333 UAKCPQREFBVLJZ-QZTJIDSGSA-N 455.363 3.016 0 40 JGAB O=C1CN(CCC2=CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63387221 PZPCWXHKZBJBIS-MOPGFXCFSA-N 453.402 3.154 0 40 JGAB CCOc1ccc2sc(NC(=O)CSc3cc(-n4ccc(C(=O)NC5CC5)n4)ncn3)nc2c1 67239563 JXKWGJSPTKLAGT-UHFFFAOYSA-N 495.590 3.294 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)C2)cc1 70005901 CBRMPYNBUJFKJL-OALUTQOASA-N 490.025 3.218 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O 96231920 AHRNGRNDYMZCLU-IBGZPJMESA-N 462.506 3.097 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422508 OCNWRXNIOBQHCZ-UPUUWEMXSA-N 484.549 3.143 0 40 JGAB O=C(NCc1ccccc1)[C@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]21O3 100431481 XXVIXUWDEJDMIY-HMQOUSPZSA-N 497.526 3.436 0 40 JGAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2CCc1ccccc1)c1ccc(F)cc1 101328001 GFYHFNDUTQKHRN-OAQYLSRUSA-N 492.454 3.427 0 40 JGAB C[C@@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 101479622 PHYDPJDCFKUPPF-GGPKGHCWSA-N 492.041 3.418 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222426668 XHWKPYFORDCPAP-LJQANCHMSA-N 473.639 3.222 0 40 JGAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222868328 MIQYYUCAQZMXDR-UHFFFAOYSA-N 487.651 3.390 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224323516 PPKDKBYIXUHEIK-FQEVSTJZSA-N 480.030 3.358 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224662016 GCAOLENNCORDKZ-FQEVSTJZSA-N 459.612 3.031 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225035055 WLVDJVOQRFHXHD-FQEVSTJZSA-N 489.638 3.039 0 40 JGAB O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225470670 PVBCXJLFUTZFNI-UHFFFAOYSA-N 478.574 3.051 0 40 JGAB CS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3)CCCC2)C[C@@H](COc2ccccc2)C1 257312937 UQHLELRCDPXRFO-OAQYLSRUSA-N 456.608 3.297 0 40 JGAB O=C(NCC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)c1cncc(O)c1 257327405 XBERAHVASNQMRW-INIZCTEOSA-N 454.914 3.155 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260924060 GYNKQVSMBXXLHW-VXKWHMMOSA-N 487.666 3.444 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 261094704 UWLFAGDFVOQGGV-HOTGVXAUSA-N 499.555 3.202 0 40 JGAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)CC1 408590737 KSOLLVDEHKQWTQ-UHFFFAOYSA-N 478.014 3.024 0 40 JGAB CCOc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C1=O)OCO2 409098983 NCZVSGYYKBKCSM-VIZOYTHASA-N 488.294 3.108 0 40 JGAB COc1cc(C)ccc1OCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 409360662 QYBBPPPQUXFRGF-UHFFFAOYSA-N 467.595 3.152 0 40 JGAB COc1ccc(NC(SCC(=O)Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409379444 XQFKAHYLUYPCNH-UHFFFAOYSA-N 488.953 3.394 0 40 JGAB NC(=O)COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2407475 YXARNHFQSDJXAY-KKSFZXQISA-N 468.893 3.035 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2626737 DSMOKPMQJPDMRC-UHFFFAOYSA-N 462.535 3.391 0 40 JGAB CCOc1cc(/C=C2\NC(=O)NC2=O)c(Br)cc1OCC(=O)Nc1ccccc1 2774262 HVDGQCOANPATCM-NVNXTCNLSA-N 460.284 3.046 0 40 JGAB Cc1ccc(Nc2nnc(SCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)s2)c(C)c1 3309560 YDESRPQOHNQZDZ-KRWDZBQOSA-N 456.549 3.473 0 40 JGAB CN1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3)cc2)CC1 6287917 MOGISTDMASVKCM-UHFFFAOYSA-N 463.401 3.093 0 40 JGAB O=C(CNC(=O)Cc1ccccc1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 8451532 FHGNBQVCWMNKRR-AREMUKBSSA-N 478.932 3.282 0 40 JGAB COc1c(Br)cc(Br)cc1CNCCCSc1nnnn1C 9193996 VASBIYKHQICRGP-UHFFFAOYSA-N 451.188 3.016 0 40 JGAB CC(C)NC(=O)CCCNC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2 9435948 CTSQFLMMQJMWFV-UHFFFAOYSA-N 470.566 3.185 0 40 JGAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1 9445187 WJBNXLQXTRNZMG-UHFFFAOYSA-N 496.636 3.007 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)CC1 9449938 DNQSKLBRWXRERB-UHFFFAOYSA-N 472.545 3.421 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)cc1 9613305 VVVQGFTXFLPGSB-POLXVDLBSA-N 472.607 3.411 0 40 JGAB O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccccc1C(F)(F)F 9671726 HHHGVSHTJHSVKF-INIZCTEOSA-N 455.454 3.078 0 40 JGAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)N[C@H]1CCS(=O)(=O)C1 9689756 KSJRAJGINOHXOF-NOCRFKNCSA-N 480.542 3.165 0 40 JGAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(N2CCCC2=O)cc1 9823462 DBVCHTAZBBOFOS-UHFFFAOYSA-N 453.498 3.492 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1C)c1c(Cl)cccc12 9872333 JCLSOGHJWCWBJP-QFIPXVFZSA-N 472.954 3.229 0 40 JGAB CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(Cl)c21 9872424 LKCZHZDFUHFQCQ-QFIPXVFZSA-N 472.954 3.441 0 40 JGAB COc1ccc(C)c2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(C)cc4)CC3)nc12 10166346 XXIHOZBYKBDRLR-UHFFFAOYSA-N 459.593 3.044 0 40 JGAB O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(F)c(Cl)c1 10272363 RFQGATKJEHJTDB-UHFFFAOYSA-N 453.879 3.344 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cccc(Cl)c2)cc1 10450052 BFWDAROTTDXQKZ-UHFFFAOYSA-N 450.004 3.446 0 40 JGAB C[C@@H](NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-n2ccnc2)cc1 12547781 ZQFBMFLXWVDKRQ-LJQANCHMSA-N 498.605 3.360 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccn(-c3ccccc3)n2)C(C)C)c1 12750066 JBKNBIJIBBXQIJ-HSZRJFAPSA-N 497.621 3.296 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12758267 IFHMUEXHZSXMTQ-UHFFFAOYSA-N 494.411 3.253 0 40 JGAB CN(CC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1)C1=NS(=O)(=O)c2ccccc21 12876456 MWRIOTFJWWLEDS-QGZVFWFLSA-N 454.577 3.431 0 40 JGAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12886410 NQVLGMUIKMVDBA-UHFFFAOYSA-N 482.961 3.010 0 40 JGAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCNC(=O)c1ccc(Cl)cc1 12901282 WUSYHQPMEZLFLH-UHFFFAOYSA-N 452.736 3.320 0 40 JGAB O=C([C@@H]1CN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)c2ccccc2O1)N1CCOCC1 12904581 QGSQAJRSKBQMID-DEOSSOPVSA-N 458.518 3.016 0 40 JGAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12908307 HXWBGQZJAYWFID-UHFFFAOYSA-N 459.955 3.461 0 40 JGAB CCOc1cc2c(cc1NC(=O)c1cc(S(N)(=O)=O)ccc1Br)O[C@@H](C)C2 12987602 SSJKCOARHRQDCL-JTQLQIEISA-N 455.330 3.071 0 40 JGAB CCOc1cc(CNCCc2nnc3ccccn23)ccc1OCC(=O)N(C(C)C)C(C)C 13109888 WHVBSTWYYZPKFE-UHFFFAOYSA-N 453.587 3.485 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccc2)cc1 13134488 UUFZYNPQASQNFZ-FQEVSTJZSA-N 450.564 3.429 0 40 JGAB CCC[C@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502746 ICSJDHIMEHSFSH-HSZRJFAPSA-N 483.590 3.072 0 40 JGAB COc1ccc(CCNC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)cc1OC 13592250 ATCPIWIBCPHFLC-IBGZPJMESA-N 497.621 3.064 0 40 JGAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2 14017184 AKYUHJKGZQMGLD-OAHLLOKOSA-N 462.593 3.453 0 40 JGAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)N[C@@H]1CCS(=O)(=O)C1 14141941 OVDDUTCPBVSJLW-CYBMUJFWSA-N 486.600 3.409 0 40 JGAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 14672873 SIKXCBSSNNLQNC-UHFFFAOYSA-N 492.573 3.174 0 40 JGAB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)NC[C@H]2COc3ccccc3O2)cc1 15354823 RQDWXNMREBQLBV-IBGZPJMESA-N 463.490 3.337 0 40 JGAB COc1ccc(CN2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1 15826923 SVHNKEYLEJRHLN-UHFFFAOYSA-N 476.514 3.034 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2c(C)nc3ccc(C)cn3c2=O)n1C 15859203 FZSHNGXXSALJPU-UHFFFAOYSA-N 498.996 3.423 0 40 JGAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 16022707 LWZOTDGORGUUQR-KRWDZBQOSA-N 456.564 3.226 0 40 JGAB Cn1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nc2scc(-c3ccccc3)c2c1=O 16250813 YEXMXKAEEXFTDR-UHFFFAOYSA-N 489.582 3.150 0 40 JGAB C[C@@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C(=O)N1CCN(c2ccccc2)CC1 16747748 QBVREINPIGWSCD-OAQYLSRUSA-N 496.567 3.339 0 40 JGAB CCOc1cc(C(=O)OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)ccc1OCC(C)C 19297618 CDUIWAHCUPGLJF-HXUWFJFHSA-N 481.611 3.235 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(OC)c(OC)c2)cc1Cl 20015840 OVVWFNXRGHWNTR-UHFFFAOYSA-N 470.975 3.083 0 40 JGAB Cc1cc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(C)(=O)=O)ccc1Br 20494778 LPBNHCLZJBDTEE-UHFFFAOYSA-N 480.384 3.289 0 40 JGAB CC(C)n1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(Cl)ccc2c1=O 21370035 UGUJGQYKAVUZCD-UHFFFAOYSA-N 466.972 3.009 0 40 JGAB O=C(COc1ccc(Cl)cc1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884398 IRCJNCPFBCMADG-UHFFFAOYSA-N 481.965 3.199 0 40 JGAB O=C(CCc1ccsc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 21890158 SFWFJBQETDPRFW-UHFFFAOYSA-N 463.625 3.331 0 40 JGAB COc1ccc(CNC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1 21942568 NGTDRCRKOYNKND-UHFFFAOYSA-N 469.950 3.422 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(C(F)(F)F)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853791 XPYAIYVEKOOTDB-OAHLLOKOSA-N 453.490 3.364 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cccnc2N2CCOCC2)c(C)n1C[C@H]1COc2ccccc2O1 23153118 FWYPKUAJNZHIJG-FQEVSTJZSA-N 491.544 3.216 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)N1CC[C@H](C)Sc2ccccc21 23900896 SSNXSXDYQIBAAJ-HNNXBMFYSA-N 461.609 3.465 0 40 JGAB NC(=O)[C@H]1CC(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)=NN1c1ccc(F)cc1 24929660 KKZYKISESDFYKI-GOSISDBHSA-N 452.515 3.094 0 40 JGAB CCOc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1S(=O)(=O)N1CCCC1 25602513 WHZNOKQSXZYZJQ-UHFFFAOYSA-N 456.977 3.287 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)Cc2csc(-c3cccc(Br)c3)n2)cc1 27672664 IWQAWGNXHRFZHB-UHFFFAOYSA-N 452.355 3.401 0 40 JGAB CCOC(=O)c1ccc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCc5ccccc5C4)ccc32)o1 27915119 LQIFYWDLOSIILO-UHFFFAOYSA-N 482.514 3.160 0 40 JGAB CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 30682468 GTEHUONQPJNOKG-DEOSSOPVSA-N 487.556 3.348 0 40 JGAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2c(C)cccc2CC)c1=O 33141005 WKZMYAXFFCFWRN-UHFFFAOYSA-N 455.584 3.139 0 40 JGAB CCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(F)c(Cl)c3)ncn2)CC1 33312117 PPRKVTFQAAFKHN-UHFFFAOYSA-N 451.955 3.352 0 40 JGAB O=C(CN1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 35355085 OXJFJHUBEWNGKM-UHFFFAOYSA-N 492.889 3.336 0 40 JGAB O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1 35684185 VEHFOLGHDLPYHK-QGZVFWFLSA-N 470.327 3.191 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1-c1ccc(OC)cc1CC2 35897696 CRTPZDMJCBMNNG-BODMPHMZSA-N 457.504 3.126 0 40 JGAB Cn1cc([C@@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2cc(C(=O)O)ccc21 36352662 LWAMFDCCIPTHBK-QFIPXVFZSA-N 471.941 3.352 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 57607583 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JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223213977 AYSMRVCOEMHBKC-QFIPXVFZSA-N 485.581 3.298 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCC(C)C)s1 223249700 LRUJOYHAQFYYRB-OAHLLOKOSA-N 458.631 3.478 0 40 JGAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1N1CCCC1=O 223606546 HRKFHJDVZSIKAS-UHFFFAOYSA-N 456.524 3.001 0 40 JGAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224364577 LWTJLHWQHUVKBB-UHFFFAOYSA-N 450.988 3.215 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224715998 OENDOISIRCWRLF-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 225201756 FXZLCZPMOSZWAE-FQEVSTJZSA-N 459.612 3.013 0 40 JGAB COc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)c1 225528784 OSBCTEUTAZAOKN-LJQANCHMSA-N 484.578 3.113 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225562334 PQPAGMRMFKRDHX-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB C[C@@]1(C2CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)CN(Cc2ccccc2)C(=O)O1 257252094 JTOAAEQMJZGQQQ-VWLOTQADSA-N 452.507 3.413 0 40 JGAB CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](c3ccccc3)[C@@]3(CCCC(=O)N3)C2)c(Cl)c1 257272253 NBQPFOSWYJTHMX-YADARESESA-N 454.958 3.375 0 40 JGAB CN1CCN(c2cc(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5)n4)C3)ccn2)CC1 257298694 RMXMMECPISHIAK-OAQYLSRUSA-N 458.566 3.436 0 40 JGAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCn2nc(O)ccc2=O)n1 257318219 VMZYWPJTWLFINF-QGZVFWFLSA-N 488.470 3.151 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1 260943113 UBEPRXPKWHNYOZ-LPHOPBHVSA-N 499.054 3.163 0 40 JGAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408586690 BKONEHOCELINGE-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 408590586 HXABFIVDGSMISG-UHFFFAOYSA-N 496.004 3.428 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1C 408644917 IXEOKTISMYUNNT-UHFFFAOYSA-N 475.563 3.462 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408661662 GLTRJQXLFUEYDQ-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB CCS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 408703718 XRKNHTQWYYJUGD-UHFFFAOYSA-N 459.351 3.237 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1O 409233035 UGBMFCKGELUYRR-OVCLIPMQSA-N 464.259 3.407 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(N)=O 409353661 PGBUMYHLRYTETC-JAIQZWGSSA-N 483.546 3.241 0 40 JGAB CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 585273568 PJQMVUIWJACWPH-MUUNZHRXSA-N 492.620 3.053 0 40 JGAB CC(=O)N1CCCN(C)CCN(C(=O)c2noc(C)c2Cn2nc(C)cc2C)Cc2ccccc21 643553762 FHSZTCINGQSULC-UHFFFAOYSA-N 478.597 3.175 0 40 JGAB O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643557888 ZDJMSAQVAGLVPF-MHZLTWQESA-N 492.551 3.349 0 40 JGAB Cc1c(CCC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)cnn1C 643560629 XKXBZRWWKCURDA-AREMUKBSSA-N 452.599 3.192 0 40 JGAB Cc1cc(F)cc(CN2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167795 RIVPMQXAAOKFNN-DEOSSOPVSA-N 465.569 3.195 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 2189625 QJAUMNBTIWTKAH-CVGPFBNFSA-N 478.570 3.291 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 3406518 LVKQZVBQWQRVPU-HHHXNRCGSA-N 471.513 3.458 0 40 JGAB CCN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1cccc2ccccc12 3426345 TZCMYCQQXPUADI-UHFFFAOYSA-N 496.585 3.379 0 40 JGAB O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 4388519 CJAAXOOTFVSSKN-XUZZJYLKSA-N 485.556 3.346 0 40 JGAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC2CCCC2)cc1 6600940 VVGCIJIXIRICQN-SFHVURJKSA-N 487.626 3.343 0 40 JGAB CCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)cc1 8601653 IZUURRLWAFGZNM-UHFFFAOYSA-N 459.593 3.369 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 8727191 SRQXPBSOUFWKCX-IBGZPJMESA-N 459.531 3.378 0 40 JGAB CC(C)CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1 8735414 FXOGJMYHZXNJSJ-AREMUKBSSA-N 480.565 3.219 0 40 JGAB O=C(CSc1nc(CC(=O)N2CCC3(CC2)OCCO3)cs1)Nc1ccc(Cl)cc1 8852242 MHHAMVARFJILNU-UHFFFAOYSA-N 468.000 3.435 0 40 JGAB CCOC(=O)[C@H]1CCCN(c2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)C1 9152446 FFMMNMCIGIEFBM-KRWDZBQOSA-N 479.562 3.198 0 40 JGAB Cc1cc(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c(C)n1C 9156725 UJWKHMCCDDTWIS-UHFFFAOYSA-N 459.550 3.361 0 40 JGAB CCc1nc2ccccc2c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 9223769 ZHEVIHSZKBIPJG-UHFFFAOYSA-N 453.564 3.057 0 40 JGAB CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)CC[C@H](C)C4)CC1 9307902 NQMVEBAIDLYTIV-ZDUSSCGKSA-N 455.613 3.365 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9337768 NXZVOSWKOFJFOB-QFIPXVFZSA-N 482.606 3.219 0 40 JGAB CC(=O)Oc1cc(OC(C)=O)c2c(C)c(CC(=O)NCc3ccccc3Cl)c(=O)oc2c1 9418891 DYPPTDFWTPNSFJ-UHFFFAOYSA-N 457.866 3.464 0 40 JGAB CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4C)nn3c2=O)c2cc(Br)ccc21 9457287 RVIJYURWPKVHFO-MSUUIHNZSA-N 467.348 3.173 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1 9461889 IAAKFLHHGQFEFC-FQEVSTJZSA-N 475.636 3.009 0 40 JGAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 9599620 IGTROLBZAINBQF-KRWDZBQOSA-N 476.942 3.442 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(NCc4ccco4)s3)ccc21 9610134 FESIWUQVFWWKTE-UHFFFAOYSA-N 464.594 3.430 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1 9639109 NIMLCWPOYKADKJ-UHFFFAOYSA-N 478.528 3.495 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NC[C@@H]1CCCO1)OCO3 9704180 QMOXDEJAQUTZTQ-IBGZPJMESA-N 469.538 3.452 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(-c3nnc4n3CCCCC4)cc1)C2=O 9794970 OASFEMLLIAAIDZ-GYCJOSAFSA-N 450.543 3.111 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 9882207 WFGOADQWDLKLJY-NRFANRHFSA-N 485.294 3.238 0 40 JGAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccco1 9957384 MLIUAHYLEFMBIF-JOCHJYFZSA-N 481.574 3.434 0 40 JGAB COc1ccccc1NC(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974152 QYLRIDLBQANYPT-UHFFFAOYSA-N 488.953 3.394 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)s1 10023857 ZQZPNTKUDUUGHP-IBGZPJMESA-N 491.635 3.106 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N1 10232183 NPTZGPHWQFQEGK-LJQANCHMSA-N 462.466 3.204 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 10232195 BVBKHTZNLPLIKR-INIZCTEOSA-N 475.248 3.213 0 40 JGAB CCOC(=O)C1=C(CSc2ccc(-n3nc(C)cc3C)nn2)NC(=O)N[C@@H]1c1ccc(OC)cc1 11140357 XFJJTBPESNTVDS-JOCHJYFZSA-N 494.577 3.251 0 40 JGAB O=C(Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1 12391503 KLSXZLAJCLKNNR-UHFFFAOYSA-N 470.558 3.363 0 40 JGAB COc1ccccc1NC(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)NC1CCCC1 12641497 WWHCAPAMKNSRAR-UHFFFAOYSA-N 466.567 3.138 0 40 JGAB O=C(CN1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1)Nc1ccc(OC(F)(F)F)cc1 12728986 UERZFVUTANBYMH-UHFFFAOYSA-N 473.455 3.167 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(C[C@H]4CCS(=O)(=O)C4)n3C)cs2)cc1 12748228 XCNUYIWFFYVQAL-OAHLLOKOSA-N 491.664 3.031 0 40 JGAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)NCc1ccc2c(c1)OCO2 12880413 WMUKYFRKIMZYOS-DZGCQCFKSA-N 478.423 3.035 0 40 JGAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O 12979330 ZMHQPRUIBFKWBF-WIUDPPPLSA-N 490.406 3.116 0 40 JGAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 13041604 OOAPGYXYDXMNRB-UHFFFAOYSA-N 454.570 3.069 0 40 JGAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)C1=O 13114789 QJZRRMWTKJEDLH-HSZRJFAPSA-N 454.914 3.055 0 40 JGAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)cc3N2)cc1 13387911 ONWNEDODHXKQRL-IEBWSBKVSA-N 451.493 3.304 0 40 JGAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507302 GTTUKOUHUPMCCU-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13509332 AZUDGZJDHXINQP-QHCPKHFHSA-N 478.940 3.017 0 40 JGAB O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 14129437 SOEJBFKYERNEKY-UHFFFAOYSA-N 472.350 3.359 0 40 JGAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 14198283 FOODZJIHEQOVIY-RBDXCIBMSA-N 456.539 3.049 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1SC[C@@H]1CCCO1 14201757 GJNRRLCNYZTVBS-KRWDZBQOSA-N 492.619 3.240 0 40 JGAB Cc1cc2ncn(CC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2cc1C 14360965 VXSGLFWKLBAFPY-UHFFFAOYSA-N 462.575 3.339 0 40 JGAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(C)n1Cc1ccco1 15039891 ZDCAXRVPWAFQDL-UHFFFAOYSA-N 463.506 3.171 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1 15127116 FVACXZYARMREGZ-UHFFFAOYSA-N 452.460 3.287 0 40 JGAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 16044806 DQJZGDRXVVOEDE-UHFFFAOYSA-N 493.585 3.419 0 40 JGAB 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COc1cc(C(=O)N(CCN2CCOCC2)c2nc3ccccc3s2)cc(OC)c1OC 22998139 XHHFSBOXWYJXNR-UHFFFAOYSA-N 457.552 3.301 0 40 JGAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC(=O)NC(=O)NCc2ccccc2)C1=O 23078862 JPJSQTSEXUOLMP-DEOSSOPVSA-N 454.502 3.179 0 40 JGAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1 23645380 DEDBVFQKACDCFQ-UHFFFAOYSA-N 465.691 3.487 0 40 JGAB CC(C)n1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2cc(Cl)ccc2c1=O 23731389 LFSWXINSQCTONT-UHFFFAOYSA-N 477.974 3.009 0 40 JGAB Cc1nn(C)c(C)c1NC(=O)Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O 23983207 ILDCQANYXHHCFY-UHFFFAOYSA-N 498.634 3.008 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 24107509 ULJQPJSHFQDULE-UHFFFAOYSA-N 466.519 3.048 0 40 JGAB O=C(CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[C@@H](c1ccccc1)c1cccs1 31597225 QRUHHROASRUTTE-VWLOTQADSA-N 483.659 3.491 0 40 JGAB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(C(=O)O)cc2)C3=O)cc1 32598043 YSBCLFLEMBLNGQ-UZUQRXQVSA-N 482.539 3.331 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 32848143 QYMRWDXJLCUUFA-HSZRJFAPSA-N 458.942 3.450 0 40 JGAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 32900096 NSWQHKMYCAONDF-UHFFFAOYSA-N 467.519 3.065 0 40 JGAB CCc1nc(C)c(C(C)=O)c(SCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)n1 32905316 QVYFWJUWYBMSTD-UHFFFAOYSA-N 464.613 3.311 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc(Br)c1-c1ccccc1 32942948 QEMMKCPTGOAYEA-UHFFFAOYSA-N 465.325 3.442 0 40 JGAB CSc1cccc(NC(=O)COC(=O)CCCCCNC2=NS(=O)(=O)c3ccccc32)c1 32945525 NQOXJLUBRSNBQV-UHFFFAOYSA-N 475.592 3.189 0 40 JGAB Cc1cccc(C)c1OCCSCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 33047575 RHPIZXIELBMUGQ-UHFFFAOYSA-N 464.609 3.075 0 40 JGAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccc(F)cc2)CC1 33692011 MAEVBQMMJRVHLE-UHFFFAOYSA-N 453.539 3.267 0 40 JGAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1)N1CCC[C@@H]1CO 36579956 HOQHPBSYTVQTHD-CQSZACIVSA-N 451.957 3.347 0 40 JGAB CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)c3c2CCC3)sc(C(=O)N(C)C)c1C 36613837 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PYGIGNCVNNXBGY-QHCPKHFHSA-N 489.638 3.041 0 40 JGAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224580364 QUFQQWNOCKOYEI-QFIPXVFZSA-N 494.057 3.342 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224614757 KGPZTTBEAICZAD-DEOSSOPVSA-N 485.650 3.361 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(OC)cc1)S(C)(=O)=O 225116808 MVQGYQUUFQUMCB-QGZVFWFLSA-N 463.581 3.275 0 40 JGAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)CC1 225926525 HFQFFQJMBSVMSW-UHFFFAOYSA-N 471.623 3.062 0 40 JGAB COc1ccc([C@@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1 248380593 QNWBJJHDGCDUMK-VJBWXMMDSA-N 474.513 3.498 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(CC(=O)Nc4ccccc4C(=O)O)[C@H]3C[C@H]21 257223469 DXMPUHNYBSRFPS-DYJCROTPSA-N 452.507 3.421 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260858504 AJXKURLHPFQJIE-LJQANCHMSA-N 477.602 3.090 0 40 JGAB CC(C)CNC(=O)c1nnc2n1C[C@@H]1N(C(=O)c3ccccc3)CC[C@@]1(c1ccccc1)CC2 306142861 XMRPRZOPIBKHDO-WXVAWEFUSA-N 457.578 3.463 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)sc2c1CCC2 408622821 VYOJYVWIEMRRTG-UHFFFAOYSA-N 456.973 3.390 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1OC 408712929 BSNVQARJXJOUMY-UHFFFAOYSA-N 462.549 3.192 0 40 JGAB O=C(C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)Nc1ccc(I)cc1 408739338 ZMUXAXGXEOZTGU-INIZCTEOSA-N 480.258 3.142 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Cl)c1OCC(=O)O 409096468 DKBNGMJEBLAHAO-VGOFMYFVSA-N 457.888 3.190 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCCCN)CCO2)C1=O 2037888068 YOQZCSAHVXTEQQ-AREMUKBSSA-N 459.631 3.147 0 40 JGAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 879715 NROLSDGPYINCLM-UHFFFAOYSA-N 472.655 3.268 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2 3341547 SXHHKJLNYXMUQQ-OAHLLOKOSA-N 466.462 3.042 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3401478 MZAFYCNNJCYSQE-LJQANCHMSA-N 456.593 3.062 0 40 JGAB COC(=O)CC(=O)CSc1nc2cc(C(=O)NCC(C)C)ccc2c(=O)n1CCc1ccccc1 8599176 BOIFQCZCYLSIQW-UHFFFAOYSA-N 495.601 3.249 0 40 JGAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc2c(c1)CCC2 8825698 BBNIINPWWCDXKE-MDWZMJQESA-N 480.542 3.442 0 40 JGAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(C(=O)c2cccs2)CC1 9056466 GSIFKOWCERHZLC-UHFFFAOYSA-N 492.026 3.186 0 40 JGAB COc1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCc2ccccc21 9129297 AOYNRDOZRSJUFQ-QGZVFWFLSA-N 486.590 3.441 0 40 JGAB CCn1c(CCC(=O)N[C@H](c2ccccc2)C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9318284 WAAJKMKSISFBCP-AREMUKBSSA-N 496.633 3.277 0 40 JGAB COc1ccc(OC)c([C@H]2C/C(=C3\C(=O)NC(=S)N(C)C3=O)Nc3ccccc3S2)c1 9420440 PJVRZCNWUGTTEE-UFSZVFTQSA-N 455.561 3.480 0 40 JGAB CSc1nc(COC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)cc(=O)[nH]1 9513374 UIYIAZSUHXLHFU-UHFFFAOYSA-N 459.549 3.266 0 40 JGAB C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC(C)(C)C)n1C 9615122 NFVCCZKFZWMQNS-NSHDSACASA-N 454.394 3.075 0 40 JGAB O=C(COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC(=O)NCc1ccco1 9635579 JGUWJFIAMGRJBV-UHFFFAOYSA-N 491.529 3.189 0 40 JGAB C[C@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)NC(=O)NC1CCCCC1 9647080 YIXRNOKCQGYJBC-NSHDSACASA-N 467.393 3.061 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1OC 9665214 WNYYTEOAYCFPPZ-UHFFFAOYSA-N 484.530 3.324 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(N4CCCC4=O)cc3)cs2)c1 9666702 HWTOAHZUQBXNAX-UHFFFAOYSA-N 470.576 3.440 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(Cl)cc1C 9761620 MLDUQJSSQXEMDI-UHFFFAOYSA-N 462.911 3.447 0 40 JGAB CCOC(=O)Cc1csc(NC(=O)Cc2csc(NC(=O)NC3CCCCC3)n2)n1 9785180 GTLGKUVZGSMIAM-UHFFFAOYSA-N 451.574 3.341 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(C(=O)c2ccccc2)CC1 9788841 VYINYJXZURTRLY-UHFFFAOYSA-N 458.543 3.110 0 40 JGAB O=C(OCc1cc2c(cc1Br)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1 9869596 FDXOBMYSQCTHQS-UHFFFAOYSA-N 468.325 3.319 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(N3CCCCCC3)cc2)c1 9876488 ILVFCZAGCNFVCD-UHFFFAOYSA-N 486.638 3.406 0 40 JGAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)Nc1ccc(N2CCOCC2)cc1 9909289 YAFOSTKGFYNDBJ-IBGZPJMESA-N 454.508 3.150 0 40 JGAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 10317625 OLWFRLZDCOFPMX-UHFFFAOYSA-N 460.733 3.448 0 40 JGAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc(CC)c1 10385661 GTNKJJJRLIYTRE-OALUTQOASA-N 471.602 3.054 0 40 JGAB COc1ccc(OC)c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 10512278 QZHLKAJARKMFGR-UHFFFAOYSA-N 450.421 3.015 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)Cn3c(S)nnc3-c3cccc(C)c3)CC2)c(F)c1 11008597 AJWYGKZLMQCFIN-UHFFFAOYSA-N 453.543 3.233 0 40 JGAB CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 11457374 WQRMXHUOYHZJFB-KRWDZBQOSA-N 472.950 3.358 0 40 JGAB O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccccc1Cl 12492619 NOANANWMKASVLD-UHFFFAOYSA-N 450.929 3.367 0 40 JGAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12749852 ILNFSWAKNYXZMZ-IBGZPJMESA-N 486.396 3.459 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1cccc(I)c1 12754269 CTMZBGNVURYBAS-UHFFFAOYSA-N 484.359 3.396 0 40 JGAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(C[C@H](O)CO[C@H]2CCCc3ccccc32)CC1 12917015 NZMKFQSBBGGGBH-REWPJTCUSA-N 498.567 3.467 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 12931796 CYFFMADOWLYZDQ-LBPRGKRZSA-N 494.495 3.215 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 12989334 XSZYQYFFYIRCCH-UHFFFAOYSA-N 456.564 3.310 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncn[nH]2)c1 13147019 BERYALSFLCUBIK-UHFFFAOYSA-N 451.961 3.404 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506754 CAYGMJIQROEQFS-NRFANRHFSA-N 455.536 3.493 0 40 JGAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)n1 13509587 RSZRWMYEHKINPY-UHFFFAOYSA-N 486.594 3.377 0 40 JGAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccc(C)cc4)s3)CC2=O)cc1 13944614 BVJKKJLEVQFRPG-INIZCTEOSA-N 470.576 3.088 0 40 JGAB Cc1nc(N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)c2c(-c3cccs3)csc2n1 14242685 VLLOWXCRVBFWDF-UHFFFAOYSA-N 493.661 3.297 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(N)cc(N)n2)c1 15279584 KYUZGIMAWLYZQH-UHFFFAOYSA-N 493.014 3.240 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)C1 16164156 VZTLKBGUEWYFOM-RGONITPMSA-N 478.611 3.409 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccccc1C(F)(F)F 17189766 DDIJEKYFNLCKIP-UHFFFAOYSA-N 454.408 3.264 0 40 JGAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)cc1 19311688 IMUCJIRVHQPVBS-QGZVFWFLSA-N 455.561 3.183 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 24395883 SHKHFVXJFQLDND-UHFFFAOYSA-N 481.622 3.054 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 24710667 YKNBTWQOPUJCEW-LJQANCHMSA-N 464.518 3.382 0 40 JGAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 27030607 RSJLGPBLFGPAPE-UHFFFAOYSA-N 497.592 3.143 0 40 JGAB COC(=O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)c1cccs1 32453828 DQWLSXQQUKBAPQ-JSGCOSHPSA-N 451.342 3.284 0 40 JGAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccccc1C(=O)c1ccccc1 32542205 PBJDBNUXCRZPGN-QGZVFWFLSA-N 451.548 3.197 0 40 JGAB O=C(COC(=O)c1ccc(OCc2cccnc2)cc1)NC(=O)c1ccc(OC(F)F)cc1 32809869 KOTHKVHJTGDBRM-UHFFFAOYSA-N 456.401 3.375 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1C 33028493 OVGMHOKZPABWPC-UHFFFAOYSA-N 475.998 3.452 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)c(=O)n2Cc1ccccc1 34868392 WEFVLLVZTUHAGJ-SFHLNBCPSA-N 465.598 3.005 0 40 JGAB Cc1csc(CC(=O)N2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)n1 37178517 VXUDCYCFYKNKIL-HSZRJFAPSA-N 454.621 3.106 0 40 JGAB COc1cc2c(cc1NC(=O)[C@@H](C)NCc1ccc(S(N)(=O)=O)cc1)oc1ccccc12 58162376 YCQPBNBKWXLIDZ-CQSZACIVSA-N 453.520 3.359 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2)cc1[C@]1(C)NC(=O)NC1=O 62566700 XRLGJTCHXGLGQE-VWLOTQADSA-N 479.558 3.188 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(c2ccc(Cl)cc2)CC1 72329670 NCNCVZDKUBWPON-UHFFFAOYSA-N 478.940 3.065 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc2c(c1)C(O)=Nc1cccnc1O2 79491448 HGXZZLCVHNWMGI-UHFFFAOYSA-N 468.491 3.335 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc1 96336025 FXVOKOYTISHMBB-PGRDOPGGSA-N 481.457 3.234 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 101366906 NVNOPLSRTSMGCB-KNJMJIDISA-N 483.650 3.464 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)C1 103296765 GRKMTLGFCZIVHS-TZRRMPRUSA-N 476.665 3.403 0 40 JGAB COc1cccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCCC2)c1 105532592 JPBGWVGHQDUWQI-MZNJEOGPSA-N 457.596 3.108 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222915485 YWMUAAZJYZHGNG-OAQYLSRUSA-N 494.057 3.481 0 40 JGAB C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCC2 223239868 YCLLWQJSMSCANM-QGZVFWFLSA-N 458.580 3.370 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224089672 XWZLXUHELNNFRK-LJQANCHMSA-N 489.613 3.110 0 40 JGAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 224508952 PQSIBBOTHGETKO-IBGZPJMESA-N 459.612 3.070 0 40 JGAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 224635058 YDQJJOKPGBTCBU-UHFFFAOYSA-N 464.609 3.013 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224661230 YZUMQCBEUBXCLZ-NRFANRHFSA-N 473.639 3.485 0 40 JGAB CN(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(=O)(=O)c1ccc(Cl)cc1 224686954 UPQVBYCGKHRXFI-UHFFFAOYSA-N 450.004 3.263 0 40 JGAB COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1Cl 224766324 WDEKEORKVFIBFI-UHFFFAOYSA-N 466.003 3.027 0 40 JGAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc3c(c1)sc(=O)n3C(C)C)O2 225164762 LNKVLTMSTNMPOP-SFHVURJKSA-N 461.565 3.118 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 225461958 BFMBDSQYRUAMRF-SFHVURJKSA-N 480.030 3.356 0 40 JGAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H](C(=O)O)[C@](C)(CCC(=O)O)[C@H]3CC(=O)[C@]12C 247692136 WXUSZELTMZPETG-VWECFFTASA-N 450.528 3.270 0 40 JGAB COc1ccc(C[C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccnc(N3CCOCC3)c2)cc1 257282280 OTCSQGUNKSXWPU-DPZBCOQUSA-N 465.594 3.305 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(NC(C)=O)c2)C1 408584754 UNOBLRHXBCOGFL-HNNXBMFYSA-N 465.959 3.346 0 40 JGAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 408593130 PEKVCIDHNPHPIZ-UHFFFAOYSA-N 466.515 3.493 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1Cl 408653800 ARUOXMIZLZUZHS-LSLOVBDISA-N 483.746 3.005 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)c(Br)c3)c2=O)=N1 409035644 JVTYBJMNOZOXCP-JKALPCAWSA-N 499.386 3.266 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2OC)cc1 409056743 IDZDBORZXJNAHT-VNGKGULCSA-O 464.929 3.373 0 40 JGAB COc1ccc(OC)c(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1 409300012 WPHBRBVMCDCUTC-SZPZYZBQSA-N 475.453 3.028 0 40 JGAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(I)c1 409410724 OWTBLEXFXWKZHL-UHFFFAOYSA-N 474.320 3.240 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cc(C)cn1 585280929 CXWSXRJYLVHMNX-SVBPBHIXSA-N 499.583 3.185 0 40 JGAB CS(=O)(=O)N1CCC(N2CCC[C@](O)(COc3ccc(Cl)c(Cl)c3)CC2)CC1 585281891 SIKWRBUFLJBTTM-LJQANCHMSA-N 451.416 3.013 0 40 JGAB O=C(Nc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1)c1cccc(N2C(=O)CCC2=O)c1 642302396 TUGKXTAGBXYDNM-UHFFFAOYSA-N 496.567 3.484 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3CCN(Cc4csc(C)n4)CC[C@H]3C2)c1 2056223727 CFLHSAGXHTVTCA-CALCHBBNSA-N 451.614 3.001 0 40 JGAB CN(C)CC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1 5413339 ANKOJESNMBCWQE-WMZHIEFXSA-N 470.573 3.275 0 40 JGAB biogenic,in-vitro CCN1c2ccccc2-c2nc(SCC(=O)NCc3ccc(C)cc3)ncc2S1(=O)=O 8673283 YJXKMQGRBKWUKP-UHFFFAOYSA-N 454.577 3.389 0 40 JGAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1OC 8727133 OQDNJCHFCSILHD-UHFFFAOYSA-N 455.448 3.204 0 40 JGAB O=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1ccc2c(c1)OCCO2 8840273 YLKIAPUICZRGCY-UHFFFAOYSA-N 486.571 3.006 0 40 JGAB COc1ccc2c(COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2c1 9201799 CCEDTDNQRAMZIV-UHFFFAOYSA-N 485.436 3.232 0 40 JGAB O=C(CSc1nccn1-c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1 9317903 XVENFBHLTOVNGY-UHFFFAOYSA-N 458.385 3.471 0 40 JGAB CCCOc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9583698 RMBCHHRGXJVTNF-UHFFFAOYSA-N 452.960 3.041 0 40 JGAB COCCn1c(-c2ccc(OCc3ccccc3)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 9661902 GZANXSJHHRMWRN-UHFFFAOYSA-N 478.549 3.443 0 40 JGAB Cc1cc(C(=O)COC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)c(C)n1CCc1ccc(Cl)cc1 9683392 KKBXSLJWPFSBJF-UHFFFAOYSA-N 493.947 3.430 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N(C)CCOc1ccc(Cl)cc1 9725419 YVJFWWZNCXDTNS-MRXNPFEDSA-N 453.992 3.237 0 40 JGAB CN(C)CCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCCC2 9747242 GLHNXKHDQHSMRP-UHFFFAOYSA-N 454.518 3.433 0 40 JGAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9788969 FYYYNQNWDOUOGK-GDLZYMKVSA-N 499.567 3.496 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1N1CCOCC1 9871467 YXLSGKZTGHDCKZ-UHFFFAOYSA-N 467.599 3.455 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)ccc21 9955214 LSYYFVSYHHGJOI-UHFFFAOYSA-N 465.457 3.251 0 40 JGAB CN(C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(c1ccccc1)c1ccccc1 10094641 FLJWMNVRMMQUMX-UHFFFAOYSA-N 497.642 3.443 0 40 JGAB O=C(N[C@@H]1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12621706 CVTLZFVIBBZPCM-LJQANCHMSA-N 492.594 3.351 0 40 JGAB O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1cc(Cl)ccc1-n1cncn1 12796229 HLINONVOBVMNPQ-UHFFFAOYSA-N 450.886 3.494 0 40 JGAB COc1ccc(NC(=O)CSc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCOCC1 12800495 NUWQKNXCXIBYMX-UHFFFAOYSA-N 450.582 3.064 0 40 JGAB O=S(=O)(c1ccc(F)cc1F)N1CCN(Cn2nc(/C=C/c3ccccc3)[nH]c2=S)CC1 12868647 HUKBUBCTBBRIRA-RMKNXTFCSA-N 477.562 3.353 0 40 JGAB O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12900946 MORGEBCCOQEMBA-UHFFFAOYSA-N 485.389 3.482 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12912583 JTAUJMLIVNVBOW-UHFFFAOYSA-N 465.522 3.240 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2csc(NCc3ccccc3)n2)cc1 12925777 QXVPNZVNYWVINF-UHFFFAOYSA-N 461.565 3.241 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 13073232 MTMWZZXRKNJQQZ-NRFANRHFSA-N 495.605 3.381 0 40 JGAB COc1ccc(CCNC(=O)C[C@H]2SC(CC(=O)Nc3ccc(C)cc3)=NC2=O)cc1OC 13096475 NZNLIPYDDPEKNY-HXUWFJFHSA-N 469.563 3.130 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCCN2CCCCCC2=O)cc1 13117901 OJFOFIWGTXYUPP-UHFFFAOYSA-N 473.595 3.043 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)C)c1ccc(Cl)cc1 13501385 QAWWNFHHDKZFCZ-QFIPXVFZSA-N 460.962 3.195 0 40 JGAB CC(C)CC(=O)Nc1ccc2c(c1)nc(CCCNC(=O)[C@H]1COc3ccccc3O1)n2C 13725085 NIWLPFGQWFORAD-JOCHJYFZSA-N 450.539 3.447 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccccc2)C1=O 14359192 XPJUGTCMKJUBPY-MUUNZHRXSA-N 485.540 3.454 0 40 JGAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 14830508 COWXWZFUHMIRMI-SFHVURJKSA-N 455.515 3.093 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSc1ccc(Cl)cc1 15028489 BWMDZEZYCIYEJK-UHFFFAOYSA-N 455.001 3.191 0 40 JGAB O=S(=O)(c1cccc(F)c1)N1CCN(C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1 16046064 LWLHHDZLEADEMI-XMMPIXPASA-N 484.593 3.299 0 40 JGAB COc1cccc(-c2cc(C(=O)NCc3cccnc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)c1 16992894 YUVGSHNBMNOTRK-LJQANCHMSA-N 491.573 3.100 0 40 JGAB O=C1CCCc2nc3nc(N4CCOCC4)[nH]c(=O)c3c(-c3cccc(Br)c3)c21 19820066 XOCQTJWDPHDTJC-UHFFFAOYSA-N 455.312 3.103 0 40 JGAB CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N/c3ccccc3)n2CCN2CCOCC2)c1 20502812 MZPPKSYYTXJREO-WCWDXBQESA-N 472.636 3.032 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 20530912 WGBXOBCBHLSSDC-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1 20614408 KWYJMAPBIDREHY-HSZRJFAPSA-N 490.535 3.173 0 40 JGAB CNS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 21959780 CCJPLBAFGQJFJV-UHFFFAOYSA-N 485.556 3.420 0 40 JGAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc1 23014216 BPWJLGJRKRIQRT-UHFFFAOYSA-N 451.445 3.289 0 40 JGAB O=C(CSCc1cc(=O)n2cc(Br)ccc2n1)NCCc1ccc(F)cc1 23412009 WRZCSADNGJCCPA-UHFFFAOYSA-N 450.333 3.188 0 40 JGAB C[C@H](c1nc2ccccc2s1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 26759064 UCKGKPRXPZPOED-QGZVFWFLSA-N 457.625 3.359 0 40 JGAB Cc1nn(Cn2ccc(C(=O)Nc3ccc(Br)cn3)n2)c(C)c1Br 27973429 BNEUZUMHUIKCSM-UHFFFAOYSA-N 454.126 3.375 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(=O)c2cc(Br)ccc2o1 28290189 NUBYGXRAXDWVDO-HNNXBMFYSA-N 463.353 3.420 0 40 JGAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccco1 32974863 XWWPGFWGILBDOE-UHFFFAOYSA-N 459.531 3.288 0 40 JGAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 38828390 PBJWNMKKKMZDLO-ZOWXZIJZSA-N 474.359 3.364 0 40 JGAB CN(Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)CC1 40135530 MASRVDRRNLBSJL-UHFFFAOYSA-N 473.929 3.500 0 40 JGAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N(C)C3CCN(C)CC3)n2)cc1 41105049 CPKULTMGZRMFHU-NRFANRHFSA-N 495.649 3.241 0 40 JGAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1)NCc1ccccc1Cl 51316829 RBRGDJTVSIGTTQ-UHFFFAOYSA-N 461.881 3.449 0 40 JGAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c1=O 57490825 AJRAQWWVPBPCNL-KRWDZBQOSA-N 463.559 3.360 0 40 JGAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2ccccc2OC)CC1 61935585 GDDZFODCILZDHO-UHFFFAOYSA-N 456.930 3.377 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986270 SSHUOPFFVJPSND-JOCHJYFZSA-N 482.514 3.077 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 85345450 BHTRKEVKTKCXOH-UECNIYKESA-N 499.714 3.397 0 40 JGAB COCCCn1c(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(C(=O)O)ccc2c1=O 105935910 STQCCTADFJHOTH-DRMAHVMPSA-N 473.595 3.164 0 40 JGAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O 205802649 HJKPTQBBMPYOSB-MHWRWJLKSA-N 497.367 3.050 0 40 JGAB CCOC[C@]1(C(N)=S)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218186239 VCBBVBPZHIMCGZ-HBFSDRIKSA-N 453.969 3.317 0 40 JGAB CCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222484090 HLTPPJQNHATXRU-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222678422 CXMABYSOKUKANW-LBPRGKRZSA-N 459.351 3.408 0 40 JGAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCCNc2ccnc3cc(Cl)ccc23)c1 223018007 IUVZMVUYUHBEET-UHFFFAOYSA-N 476.986 3.427 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 223406652 PNICBWNDIZOVCV-UHFFFAOYSA-N 454.521 3.464 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 224246046 ZHGQIYOXTIALEC-UHFFFAOYSA-N 489.613 3.290 0 40 JGAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224360576 NFPOXEGDSWRTDF-UHFFFAOYSA-N 450.988 3.215 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224607643 JRTQCVYXSRYUDG-JOCHJYFZSA-N 491.629 3.480 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCCCC1 224610988 ABKOQQSAJLAURX-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225118393 ZBZYUEMSOKIRGI-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB C[C@H](C(=O)N(C)Cc1nc(-c2ccc(Cl)cc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225178244 RMKFHOZZQSGMGD-GFCCVEGCSA-N 484.912 3.481 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4nc(C)cc4C)cc3)CC2)cc1 225288626 DNNRMKGLVVIPQR-UHFFFAOYSA-N 452.580 3.003 0 40 JGAB CCn1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)CC2)c(C)n1 257275780 NQVTVIYZPRGTOG-UHFFFAOYSA-N 489.016 3.415 0 40 JGAB C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@H]1CCCC(=O)N2 257305685 SRASPPULJOBXPI-QQNWGBJXSA-N 476.621 3.206 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 408584489 QMVROSWADXWPDT-UHFFFAOYSA-N 466.943 3.365 0 40 JGAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 408589471 HWJZZUCAYPARHM-UHFFFAOYSA-N 470.503 3.300 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408600349 AGIMGLNNCSVCRJ-FUHWJXTLSA-N 457.379 3.178 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 408630889 XPFRWRUNSJGEQP-UHFFFAOYSA-N 468.487 3.313 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408876038 IVOPWPQEKJHJBP-CNSVBDKNSA-N 483.977 3.482 0 40 JGAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409338643 NLCWIDQWVZVJIK-OAHLLOKOSA-N 457.987 3.411 0 40 JGAB Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1 2126939 UKCPAGVGBCCKEI-IBGZPJMESA-N 464.474 3.096 0 40 JGAB biogenic CSCC[C@H](C(=O)OCC(=O)N(c1ccccc1)C(C)C)N1C(=O)c2ccccc2C1=O 3370135 LYFYUAUXOOOCOU-HXUWFJFHSA-N 454.548 3.389 0 40 JGAB CC1(C)OC[C@@H]([C@H]2OC(=O)C(OCC(=O)c3ccc(F)cc3)=C2OCC(=O)c2ccc(F)cc2)O1 4105155 PIIHUOLJHYLCLA-LEWJYISDSA-N 488.439 3.352 0 40 JGAB CCOC(=O)[C@H]1[C@H](c2cccc(OC(F)(F)C(F)F)c2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4196813 DSQYEZBBAZDPKZ-ASKKUZCQSA-N 464.408 3.089 0 40 JGAB CCCN(CC1CC1)[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N(CCC)CC4CC4)C3=O)cc2)C1=O 8414119 DNQLRXCCTIPAPK-PSWAGMNNSA-N 494.636 3.194 0 40 JGAB NC(=O)COc1ccc(CNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 8709149 UFMLVQDAVVXXAN-QFIPXVFZSA-N 465.937 3.382 0 40 JGAB O=C(CNc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8729212 YUABAWZWOYTACR-UHFFFAOYSA-N 472.792 3.048 0 40 JGAB O=C(c1ccccc1)N1CCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1 8977468 KHLYTXGPHANUEJ-UHFFFAOYSA-N 450.516 3.457 0 40 JGAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1)[C@@H]1CCS(=O)(=O)C1 9051023 RTZBGGMABWRUPV-DYESRHJHSA-N 497.573 3.293 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9190943 HZIICSJSIITYSV-MRXNPFEDSA-N 488.566 3.113 0 40 JGAB COc1cccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)c1 9303367 SFKZPDGUAJBGJZ-ZDUSSCGKSA-N 460.585 3.198 0 40 JGAB COc1ccc2cc([C@]3(C)NC(=O)N(Cc4nc(N)nc(Nc5ccccc5)n4)C3=O)ccc2c1 9338578 OJLKMCDJHABOBN-VWLOTQADSA-N 469.505 3.326 0 40 JGAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Cl)cc1)N2c1ccc2c(c1)OCCO2 9409984 GSEOJMAJLUJRPW-DLBZAZTESA-N 450.969 3.386 0 40 JGAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 9500840 GATNYZBXAXGXBG-SFHVURJKSA-N 477.970 3.176 0 40 JGAB COc1ccc(-c2cc(NC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)ccc2OC)cc1 9504079 WIFPIXWJZTWVCC-HNNXBMFYSA-N 465.531 3.437 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NCc1ccc(OC)cc1 9506558 JIBOUVZHDNYRPF-UHFFFAOYSA-N 457.531 3.035 0 40 JGAB O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519436 CAVIHZCSKHTXGA-UHFFFAOYSA-N 476.552 3.324 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1)N1CCN(c2ccc(O)cc2)CC1 9549077 OOOMQJFNVIEJKM-UHFFFAOYSA-N 471.623 3.457 0 40 JGAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1 9586887 BFMSOGUHBYTNHJ-UHFFFAOYSA-N 485.012 3.077 0 40 JGAB C[C@@H](NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2 9630971 JIYHKMPWWHWTIF-QOCFZKRKSA-N 492.613 3.243 0 40 JGAB CC(C)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9727611 JHRNKWLJIYTAGQ-UHFFFAOYSA-N 486.623 3.301 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)ccc1F 9748686 DQUBFPWISHBRIB-LJQANCHMSA-N 475.586 3.439 0 40 JGAB O=C(Nc1ccccc1N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9751936 ZEPABVKULBAYMI-UHFFFAOYSA-N 499.589 3.014 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1)NCc1ccccc1 9940582 FVIHFKZWXXJRQY-UHFFFAOYSA-N 494.392 3.186 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1nc2ccsc2c(=O)[nH]1 9963437 VNNMPKWJKSRBPX-HNNXBMFYSA-N 464.341 3.245 0 40 JGAB COc1cccc(Nc2nnc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)s2)c1 10036635 QXLXFEYHHAWYES-INIZCTEOSA-N 482.653 3.341 0 40 JGAB COc1ccc(CCNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10366586 MANFDMAWTTUVMX-UHFFFAOYSA-N 454.976 3.262 0 40 JGAB CN(C)CC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccncc2)CC1 11912647 VJMNBDOBNZZPMK-OKHPUOTASA-N 452.574 3.104 0 40 JGAB CC(C)c1ccc(OCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 12071599 XYGILAXYBQOIBU-UHFFFAOYSA-N 463.513 3.099 0 40 JGAB O=C(Nc1ccc(Br)cc1)[C@@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 12414572 VKLRPGPOIKXGSS-CYBMUJFWSA-N 450.236 3.137 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1F 12559507 LZXPRMJMGYOOMH-OAQYLSRUSA-N 456.543 3.253 0 40 JGAB CC(=O)NCc1ccc(C(=O)[C@H](C)OC(=O)c2sccc2S(=O)(=O)N2CCCCC2)s1 12751566 KSQXLIALMXUNNJ-ZDUSSCGKSA-N 484.621 3.049 0 40 JGAB CCCN(Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12812022 AHKCIDLQXMNHAD-KRWDZBQOSA-N 487.582 3.353 0 40 JGAB CCCCN(C(=O)CN[C@@H](C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13039717 PHIAFYGJNWSGDX-SFHVURJKSA-N 465.598 3.412 0 40 JGAB Cc1ccc2nc(NC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)sc2c1 13141144 HOJRLHPOFVTNLG-IBGZPJMESA-N 461.565 3.318 0 40 JGAB C[C@H]1CCCC[C@H]1N[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](N[C@H]4CCCC[C@H]4C)C3=O)cc2)C1=O 13388260 GAYZXSULDPNZOI-DFFBZWOXSA-N 494.636 3.287 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1cccc(OC)c1 13497491 PWBISDZIIJHIRS-RUZDIDTESA-N 491.523 3.434 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 13777998 YGBTZOLEGPOZQC-RDJZCZTQSA-N 476.714 3.400 0 40 JGAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OCCC(C)C 14692367 IBQGIFNAANHGMO-UHFFFAOYSA-N 464.559 3.406 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 17009457 XPTKNNIMHPLWNL-MSOLQXFVSA-N 499.589 3.089 0 40 JGAB Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1 17360577 RTMIVGZMOUWCPE-UHFFFAOYSA-N 487.607 3.435 0 40 JGAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 19824610 VGOWYGHBXNLEBG-UHFFFAOYSA-N 452.580 3.068 0 40 JGAB O=C(NCCCN1CCc2ccccc21)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20457125 LCSWVVSSSDYZID-XMMPIXPASA-N 469.651 3.230 0 40 JGAB Cc1cccc(C)c1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 21817286 SLKQZSKIWPIHTM-HSZRJFAPSA-N 477.586 3.095 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1 22315577 ADVALUZVZZLWEV-LJQANCHMSA-N 486.615 3.471 0 40 JGAB CC(=O)N(c1nn(CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(=S)s1)C1CC1 22535452 IMLGIDOALYUUSW-UHFFFAOYSA-N 495.696 3.079 0 40 JGAB CN(C)[C@@H](CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccccc1 22622890 IMLFJINCWRZFEG-PKTZIBPZSA-N 469.582 3.134 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1 24609386 MNDJJRBSSPXBSA-UHFFFAOYSA-N 459.587 3.025 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(Cc3nc(C(C)C)no3)CC2)sc2c1CCCC2 24841312 DCILTSGAOLZQTE-MRXNPFEDSA-N 489.642 3.455 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)nc2n1 24950864 YJOLPQQSCTYPKD-CQSZACIVSA-N 450.446 3.140 0 40 JGAB COc1ccc(CN(C)C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1F 24972445 ZAOQXAUAEPAYRL-UHFFFAOYSA-N 471.436 3.459 0 40 JGAB COc1ccc(-c2noc(CCC(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)n2)cc1OC 25060062 SETPYSTWXNLNQP-HUUCEWRRSA-N 487.582 3.391 0 40 JGAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)c(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC 27664712 XVEBUJUSSBMMGW-SFHVURJKSA-N 485.558 3.257 0 40 JGAB CN(Cc1ccccc1N1CCOCC1)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1 32907962 RJIQMMOFEDQSHO-UHFFFAOYSA-N 450.583 3.294 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3Cl)CC2)cc1 35518813 ZVWRLRYNGIQNCR-UHFFFAOYSA-N 450.004 3.086 0 40 JGAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3C[C@@H](C(N)=O)CC[C@H]3C)c2)c1 40135687 OYQITLDPSMCZGM-ZBFHGGJFSA-N 494.411 3.284 0 40 JGAB O=C(Cn1nc(N2CCSCC2)c2ccccc2c1=O)Nc1cccc(Br)c1 49007257 BXPYYOMMHFRNCC-UHFFFAOYSA-N 459.369 3.351 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(Nc3ccc(F)c(C)c3)nc(C)cc2=O)cc1OC 57507571 DVCVBORIOZDBAS-UHFFFAOYSA-N 454.502 3.119 0 40 JGAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)NCCCCN(C)C(C)C)cc2)cc1 58104611 BFILGTXGZCPXOT-UHFFFAOYSA-N 454.614 3.161 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 59427867 RNFGQKMBOPUMQG-LJJBLSSYSA-N 478.570 3.211 0 40 JGAB C[C@@H](Cn1nc(-c2ccco2)ccc1=O)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 61984047 QMDIKNNRPKOHFC-AWEZNQCLSA-N 485.547 3.035 0 40 JGAB O=C(CN1CCN(c2ccccc2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 62646945 IWMGWJWSKPXCSI-PGMHBOJBSA-N 485.009 3.315 0 40 JGAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1OC 67218052 HIFGGTVYTMQTLT-UHFFFAOYSA-N 499.976 3.243 0 40 JGAB Cc1ccc(NC(=O)/C=C/c2ccc(Br)o2)cc1S(=O)(=O)N1CCOCC1 89651248 PMLFJYPNMJQGCI-FNORWQNLSA-N 455.330 3.023 0 40 JGAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)ccc1OCC(N)=O 96116174 XHNPKGJXYIXEDX-WIOPSUGQSA-N 486.480 3.197 0 40 JGAB biogenic C[C@@H]1CCCN(C(=O)Cn2c(=O)/c(=C/c3c(F)cccc3Cl)s/c2=C/C(=O)C(C)(C)C)C1 105764324 VCPGVRWCVJSLEF-RKIBBILKSA-N 479.017 3.185 0 40 JGAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)N1CCCC1 106751938 OORXOEPXPJDCLI-UNOMPAQXSA-N 476.551 3.074 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 138709679 RFUJZWYJGIWBNT-CYBMUJFWSA-N 494.331 3.067 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 222724954 CLLRNBHAHXXVQH-GJZGRUSLSA-N 452.960 3.452 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 222801579 LBJXQZUPNVWWHP-UHFFFAOYSA-N 487.965 3.495 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223111687 XYFAAVIOLYRBJA-FQEVSTJZSA-N 489.638 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1ccccc1Cl 223551374 FFBKVSHTPRPLJZ-UHFFFAOYSA-N 481.014 3.051 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 223775596 DLINMGWMBVJNQY-UHFFFAOYSA-N 480.030 3.189 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Br 224359249 SFUKOZOASRUGCE-UHFFFAOYSA-N 467.385 3.433 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224725211 NQWCZEAWRJEDOV-KRWDZBQOSA-N 498.020 3.497 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225547859 SQFKHAHPLHVRNM-KZKAQZJJSA-N 467.610 3.358 0 40 JGAB COc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225551981 DCIQHXRHSYKONJ-SFHVURJKSA-N 450.988 3.498 0 40 JGAB CC1(C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3)C2)CCN(S(C)(=O)=O)CC1 257227417 FPDWNCDAZWNZDM-SFHVURJKSA-N 458.584 3.037 0 40 JGAB O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257244481 ILNQEAOKAOESAJ-HSZRJFAPSA-N 479.556 3.223 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccccc1 408635571 FBKORBHCSOKMCX-UHFFFAOYSA-N 459.955 3.251 0 40 JGAB COC(=O)c1c(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)sc2c1CCCC2 408704969 WGWHYDWPRRTPIM-UHFFFAOYSA-N 494.591 3.327 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O 408927446 VEHDOYINAMHLGF-UHFFFAOYSA-N 473.576 3.201 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409118221 PFVCGIDWXUQCPG-CKNGIZQFSA-N 466.994 3.152 0 40 JGAB COc1ccc(CN2C[C@]3(CCN(C(=O)C4CC(C)C4)C3)Oc3ccccc3S2(=O)=O)cc1 585091856 HDQPUHUAMWKQPJ-NOKYJCPASA-N 470.591 3.296 0 40 JGAB Cc1ccccc1N1CCC(O)(CN2CCOC[C@@](O)(COc3ccc(F)c(Cl)c3)C2)CC1 585283665 SWBJSZWKIMCVKJ-RUZDIDTESA-N 478.992 3.261 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)c(OC)c1 667169 HSSNCVDBZXKTEM-UHFFFAOYSA-N 456.948 3.309 0 40 JGAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 913656 VRDRIQZSMLBWBG-KRWDZBQOSA-N 470.576 3.211 0 40 JGAB Cc1nn2c(C(=O)NCc3cccnc3)c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2nc1=O 944591 GNKKKLSHJKEVTP-UHFFFAOYSA-N 489.344 3.344 0 40 JGAB COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC 950361 HKEZTFCKZOQEKN-RMKNXTFCSA-N 477.564 3.224 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1 1165695 XEEFNMLOSMPXFB-WNPPMXKSSA-N 493.585 3.000 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1cccs1 3256645 PRKQXQWXHPGIJT-UHFFFAOYSA-N 489.594 3.440 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](NC(=O)c1ccco1)C(C)C 4058016 AEOGJXIXYQVIDD-QFIPXVFZSA-N 459.543 3.307 0 40 JGAB COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2c1 6176824 XCFJPKAMSMVRHH-RDPSFJRHSA-N 472.549 3.244 0 40 JGAB COCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6442695 VJYAFYFXOLRIAL-UHFFFAOYSA-N 467.591 3.173 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 8400789 PQUQPAJUTBIGJI-WOJGMQOQSA-N 450.520 3.169 0 40 JGAB Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4Cl)c3)nc2s1 8606998 ANMPWMLNCRAPPA-UHFFFAOYSA-N 484.921 3.487 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H]2Cc3ccccc3S2)c1 8708442 LVVAIFZLHVIBQI-QFIPXVFZSA-N 475.636 3.209 0 40 JGAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@]34C=C[C@H]2O4)cc(OC)c1 8879498 WJOFYOQQSVMKRK-JPYYHWIRSA-N 473.529 3.148 0 40 JGAB biogenic O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 8900143 IIPLVMRCJOZXPT-HNNXBMFYSA-N 456.549 3.221 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2cccs2)CC1 9127228 UGZXSYFPJNKQKC-UHFFFAOYSA-N 450.630 3.173 0 40 JGAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nn23)cc1OC 9415482 PMTIIOJQRRYSQF-UHFFFAOYSA-N 479.518 3.311 0 40 JGAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C1 9489402 VAWFVOGPXRFEDO-OKILXGFUSA-N 464.397 3.267 0 40 JGAB O=C(COc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9494087 UCVBDVJPNAMACO-NTEUORMPSA-N 454.470 3.229 0 40 JGAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1Cc1ccccc1 9516379 UTJJZZLVAYKLLA-SFHVURJKSA-N 470.620 3.114 0 40 JGAB CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574138 KICMPOJHHJNWJJ-UHFFFAOYSA-N 457.534 3.130 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1F 9748149 KDYBLFRRDLXKOF-GOSISDBHSA-N 481.977 3.476 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC 9761901 HZLVWNKLNLWWGF-UHFFFAOYSA-N 471.897 3.397 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ncccc2c(=O)n1C[C@H]1CCCO1 9830439 YXVPDOGCWOCKOB-CQSZACIVSA-N 460.943 3.363 0 40 JGAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5cccc6ccccc56)CC4)ncnc32)c1 9850943 WCUQDKNZFDWBRQ-UHFFFAOYSA-N 465.517 3.335 0 40 JGAB NC(=O)CSc1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 9874938 ZZOJQNVFDNHTEJ-UHFFFAOYSA-N 456.574 3.403 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 9882770 INQJGGIQJBCRFA-UHFFFAOYSA-N 473.532 3.049 0 40 JGAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1nn(-c2ccccc2C(F)(F)F)cc1O 9887262 VUCUPVQJRLUNGY-UHFFFAOYSA-N 460.456 3.359 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 9972008 FWDYCIIYDZQRKE-UHFFFAOYSA-N 456.495 3.062 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H]3CCOC3=O)n2Cc2ccccc2)c1 10109571 ODUOLPRKKLCWKU-HXUWFJFHSA-N 486.619 3.432 0 40 JGAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC 10215140 CKTKHHPYUCROMB-UHFFFAOYSA-N 460.596 3.439 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1 10263381 VIQVDNKQEKPAQX-ZLFGVDQTSA-N 492.638 3.163 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)N(C)CCOc3ccc(C)cc3)c2c1 10294533 LWNUNQKHWSWTHK-UHFFFAOYSA-N 471.579 3.430 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 10540397 ZMMOFECJNJERIV-UHFFFAOYSA-N 473.639 3.437 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccc(CNC(C)=O)o4)cs3)CC2=O)cc1 10825694 ZMOGHPRMPPXKQD-OAHLLOKOSA-N 468.535 3.430 0 40 JGAB C[C@@]1(O)N(CCN2C(=O)O[C@@](C)(Cc3ccccc3)[C@@]2(C)O)C(=O)O[C@]1(C)Cc1ccccc1 12402036 CEXVPGAEWLYXEM-FATVKVNYSA-N 468.550 3.311 0 40 JGAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1)C2=O 12521594 GTASHCFGRPGAOT-GYCJOSAFSA-N 476.021 3.167 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)[C@H]1COc2ccccc2O1 12530039 UPJIWEJZTLQAFM-LJQANCHMSA-N 486.468 3.191 0 40 JGAB CCOc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCc1ccccc1 12540094 FOPZNZIPULXWEN-PKNBQFBNSA-N 498.557 3.032 0 40 JGAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)Nc1ccc(F)cc1 12569185 IDBICSWKMLWGAY-AWEZNQCLSA-N 492.554 3.016 0 40 JGAB O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12634060 ZUFRMWGKEQTFEL-UHFFFAOYSA-N 474.974 3.197 0 40 JGAB Cc1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)NC2CCCC2)cc1 12641465 BZXUFRBLQVIDFK-UHFFFAOYSA-N 450.568 3.438 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)c1C 12684322 RGGNNARWMHFXEJ-VAWYXSNFSA-N 488.632 3.338 0 40 JGAB Cc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)Nc3ccccc3Br)ccc12 12791749 ZDNBIDPDVMGJJE-UHFFFAOYSA-N 459.296 3.306 0 40 JGAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)cccc2c1=O 12815749 QMWPMSJKVIWNNS-UHFFFAOYSA-N 461.562 3.441 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 12896377 BMXZZYQFRYWASP-IBGZPJMESA-N 466.519 3.090 0 40 JGAB CCCCN(C(=O)CNC(c1ccccc1)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13038185 NCBSSNUMPIYUOD-UHFFFAOYSA-N 477.609 3.287 0 40 JGAB O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Nc1cccc2ncccc12 13690468 CCOZGKIOYXBRGL-UHFFFAOYSA-N 480.590 3.074 0 40 JGAB C[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)C(=O)O 13751021 INMLAUIQRIDQTN-NSHDSACASA-N 460.581 3.493 0 40 JGAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14153684 LCRSZRLKJWCUJQ-UHFFFAOYSA-N 463.512 3.250 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15140256 MIQJTVIPWHONQN-NRFANRHFSA-N 459.587 3.139 0 40 JGAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc21 15248585 GWPQPQVLVFVRBK-UHFFFAOYSA-N 469.485 3.252 0 40 JGAB O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCc1ccc2c(c1)OCO2 16848415 DEDJBBCGVDFPBF-UHFFFAOYSA-N 463.512 3.061 0 40 JGAB CC(C)(C)c1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19077542 SYEOXHWWTASRDZ-UHFFFAOYSA-N 488.635 3.291 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Cl)c(C(F)(F)F)c1 20237586 UIDPICQMSNNSEJ-UHFFFAOYSA-N 450.822 3.462 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 20456565 FCVZDNZLAUWHPO-CQSZACIVSA-N 470.975 3.179 0 40 JGAB O=C(CCn1cnc2ccccc2c1=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22606084 XTZFJRCXYHFNOO-UHFFFAOYSA-N 459.575 3.255 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(CC(=O)NCC3(N4CCCCC4)CCCCC3)CC2)c1C 22919727 XATLIJMVJCXXJM-UHFFFAOYSA-N 483.701 3.165 0 40 JGAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 23074749 RNHQGQBLOINEQZ-INIZCTEOSA-N 475.467 3.178 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(SCCOc3ccc(F)cc3)o2)c1)N1CCOCC1 24834360 FFIREAOHZHJOSQ-UHFFFAOYSA-N 465.528 3.068 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCc2nc(-c3ccc(F)cc3)no2)N2CCOCC2)cc1 27670764 BUKGPFVECCJVTM-OAQYLSRUSA-N 454.502 3.007 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)CC1 32777593 CFHZSKLFRWXILN-UHFFFAOYSA-N 480.930 3.139 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccncc1 33733882 OSWITTBYXSBKHT-UHFFFAOYSA-N 457.939 3.182 0 40 JGAB C[C@H](C(=O)N(C)Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34856229 DBJLLYOREUMPEC-QGZVFWFLSA-N 469.529 3.059 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccccc1 35414273 SWHMXYHURQFNPA-GOSISDBHSA-N 469.545 3.485 0 40 JGAB COc1cccc(O[C@H]2C(=O)N(CC(C)(C)N3CCOCC3)[C@H]2c2cc(OC)cc(OC)c2)c1 48235847 DILCZNGUEDBUDG-BJKOFHAPSA-N 470.566 3.154 0 40 JGAB COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(OC)c(OC)c1)C3 54278228 PQBDVGCZVUWFMR-UHFFFAOYSA-N 453.491 3.495 0 40 JGAB biogenic COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccccc1 57414298 VBPXHJMBUHSQBV-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689607 YBYQTXSNPTVRAQ-RUZDIDTESA-N 494.592 3.087 0 40 JGAB O=C1COC[C@H]([C@H](O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N1Cc1ccccc1 67896440 RCCIXGBIVZXXOU-ISKFKSNPSA-N 470.522 3.088 0 40 JGAB biogenic,in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](N(Cc2ccccc2)C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C1 72271247 DYPCKOREWPIMQE-NHCUHLMSSA-N 479.643 3.086 0 40 JGAB COC(=O)c1nc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)sc1Cc1ccccc1 72404248 HXWLFMMMVQRBTN-UHFFFAOYSA-N 454.533 3.459 0 40 JGAB COc1ccc(NC(=O)[C@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc1 96336027 FXVOKOYTISHMBB-AVRDEDQJSA-N 481.457 3.234 0 40 JGAB Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)c(C)c1 97943526 SZAMXPMOWWRIOE-QFIPXVFZSA-N 479.968 3.418 0 40 JGAB Cc1ccc(CCNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 97943749 FPFPCUNGHGJPCE-RUZDIDTESA-N 487.604 3.378 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)cc1 100398945 NXTILTKONQHECS-RONBOSOKSA-N 486.524 3.274 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 100421826 DVHSSXLNRGSYTM-FAWUNYRSSA-N 490.487 3.059 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 107716834 RJOWTKYFPSOJET-UHFFFAOYSA-N 453.568 3.144 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 137396039 FIEOEXNHDULASF-GOSISDBHSA-N 481.574 3.418 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1 222698203 UXHSAPPLIGFVRE-UHFFFAOYSA-N 454.504 3.300 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224657437 VPEZGWCIVOVEES-ZRBLBEILSA-N 467.610 3.216 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225112227 YVNCFBICEMEPAX-HSZRJFAPSA-N 473.639 3.403 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)CN(c3cccc(OC(C)C)c3)S(C)(=O)=O)ccc21 225114733 JYOWHTHTRXLWTP-UHFFFAOYSA-N 463.581 3.275 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225157814 QVPYCYMUCIHGRU-JOCHJYFZSA-N 499.633 3.253 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC(C)C)c(OC)c3)CC2)cc1 225498569 HWSBXWZXBGWGMH-UHFFFAOYSA-N 476.595 3.208 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3CN3CCCC3=O)ccc21 225732990 CCAMPAGFBDAYMZ-UHFFFAOYSA-N 459.593 3.074 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C 226053531 AAQXYZKQSFRVQC-UHFFFAOYSA-N 497.411 3.413 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)c2cccc(C(=O)O)c2)C[C@@H](Oc2ccccc2F)[C@@H]1O 257211752 CAGRKPHJDFWCIB-VGCGRUFVSA-N 496.510 3.474 0 40 JGAB Cc1ncsc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257285070 PFMNZDWEKPJBDJ-PXNSSMCTSA-N 477.030 3.179 0 40 JGAB CC(=O)Nc1ccc2nc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)sc2c1 257325765 WUHPZVGAACEMDN-REWPJTCUSA-N 472.542 3.237 0 40 JGAB Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260747747 OSYPLXIZZZWQGT-OAQYLSRUSA-N 473.639 3.054 0 40 JGAB COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260935239 IBZXZWOGEZKEOQ-LJQANCHMSA-N 489.638 3.102 0 40 JGAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(O[C@@H](C)C(=O)NCC(C)C)cc3)CC2)c1C 408609342 SQFLMSKZLACYQZ-NRFANRHFSA-N 473.639 3.354 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccc(C)cc1 408821676 AAPPNBGHDLFAHN-YJADQXIJSA-N 462.571 3.424 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 408985647 OFWWZSCXGAXRAS-RGUIRCCZSA-N 490.581 3.481 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OC(C)=O 409198177 ZCHYCOONQVRMNO-SRZZPIQSSA-N 498.513 3.457 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCC(N)=O 409244372 BPFKNVXWRNENQQ-VCHYOVAHSA-N 489.937 3.278 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 409379299 VVVHRCPUSOGYDO-UHFFFAOYSA-N 499.564 3.363 0 40 JGAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)c1 585270432 JQJVASKXJFPUBJ-SANMLTNESA-N 489.012 3.292 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)CC1 1379185 SUKHDZNCBIMBME-UHFFFAOYSA-N 468.608 3.405 0 40 JGAB COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N32)c1 2096603 PFRYTGBCOJHGGH-BKMJKUGQSA-N 477.561 3.033 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc(C(C)=O)c1C 2675030 QQLUUGFYEAXVQO-UHFFFAOYSA-N 464.565 3.473 0 40 JGAB NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](c1cccc(Oc3ccccc3)c1)NS2(=O)=O 3264652 MUCVNSYKAFVKEB-IBGZPJMESA-N 465.940 3.182 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2Cc2ccccc2)C1=O 3438988 GTGRFCGSDJCWIV-HHHXNRCGSA-N 471.513 3.454 0 40 JGAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 8671394 KXKJHRFLIAEMER-QHCPKHFHSA-N 455.555 3.447 0 40 JGAB O=C(NCC(=O)N(C[C@@H]1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1)c1ccccc1 8680315 KQYDVGDCDLWHMJ-QFIPXVFZSA-N 455.599 3.186 0 40 JGAB CN(C)C(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 8710725 RZUHJDCKNMFCGP-UHFFFAOYSA-N 458.584 3.004 0 40 JGAB COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1OC 9125232 YYRRUDRMDUPOOI-UHFFFAOYSA-N 492.459 3.117 0 40 JGAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cc(C)ccc1C 9390734 ORBVQISEBFENOC-UHFFFAOYSA-N 454.552 3.478 0 40 JGAB CC[C@@H](CO)NS(=O)(=O)c1cc(-c2nn3c(CSC)nnc3c3ccccc23)ccc1C 9488278 ORCYUYMVSXVVLB-INIZCTEOSA-N 471.608 3.165 0 40 JGAB C[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc2ccccc2c1 9532473 ZACNPVDXGHPIOE-GOSISDBHSA-N 453.564 3.421 0 40 JGAB CCOC(=O)Cc1csc(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)n1 9635303 JOMVKCWKSKIINN-UHFFFAOYSA-N 468.626 3.161 0 40 JGAB CCn1c(CN2CCC[C@H]2c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9672255 DVZCHOVQAOVQGE-FQEVSTJZSA-N 460.625 3.476 0 40 JGAB CN(CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccccc1 10399857 LAYDSYBMRLLPJX-UHFFFAOYSA-N 476.668 3.381 0 40 JGAB O=C(CSc1nnnn1-c1ccccc1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 11621497 PHGKPVYOMZTUAL-UHFFFAOYSA-N 451.552 3.154 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1cccc(C(F)(F)F)c1 11964092 YCSCDIBBPPMSMU-UHFFFAOYSA-N 491.495 3.259 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1 12561797 YCMBVDXJRHMGQO-UHFFFAOYSA-N 498.026 3.161 0 40 JGAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1 12711503 NHBPMPUTUDIGTE-HXUWFJFHSA-N 495.605 3.444 0 40 JGAB O=C(COc1ccccc1Br)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12746673 MLIDNCHIIJLTRN-UHFFFAOYSA-N 473.776 3.014 0 40 JGAB C[C@@H](SCc1ccccc1OC(F)F)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12790289 CSONFWJPLSTYTN-MRXNPFEDSA-N 470.563 3.443 0 40 JGAB COc1ccccc1N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)CC1 13296196 JIGHEODGUDWRHH-UHFFFAOYSA-N 478.553 3.404 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)cc1 13571143 USHRYTFZLYNIOG-QFIPXVFZSA-N 458.518 3.091 0 40 JGAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 13609333 LJCICQFIUAOBQU-UFRIGAJXSA-N 470.909 3.291 0 40 JGAB COc1ccc(-c2c(C)c3ccc4c(c3oc2=O)CN([C@@H]2CCS(=O)(=O)C2)CO4)cc1OC 13689630 RBKXZEPZVIRDPQ-MRXNPFEDSA-N 471.531 3.125 0 40 JGAB biogenic COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13749279 JUMCWXATNOIGLB-XJUOHMSHSA-N 474.469 3.453 0 40 JGAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(F)cc1 13771017 YHRPKXPTCOFEPC-NAVOZUGXSA-N 497.482 3.374 0 40 JGAB O=C([C@H]1Cc2ccccc2S1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14077251 FLKQHZSGKCXAQD-HXUWFJFHSA-N 452.967 3.252 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@H]2COc3ccccc3O2)o1 14253385 WUVZWMOUUMQMQZ-SCLBCKFNSA-N 452.492 3.438 0 40 JGAB CCOc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 14412926 AQQOCAVGMPTAHQ-UHFFFAOYSA-N 468.531 3.326 0 40 JGAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 15186557 OUJOENNYAOMWEK-CYBMUJFWSA-N 487.361 3.198 0 40 JGAB COc1ccc([C@H]2C(=O)N(c3ccc4c(c3)OCCO4)CC(=O)N2c2ccc3c(c2)OCCO3)cc1 15413480 HMZXLUNXDUNKKP-SANMLTNESA-N 488.496 3.359 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccco2)cc1 15781088 JVNHCXHWQHKEKS-OAQYLSRUSA-N 475.519 3.259 0 40 JGAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 16507416 SBYPYSFWQOFXKF-UHFFFAOYSA-N 455.624 3.390 0 40 JGAB CCCn1nnnc1COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1OC 19180677 YMWZCHOOUYUWIM-RDPSFJRHSA-N 479.537 3.328 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c(C)c1 19856828 XUTIWWFFONLDSX-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20265745 SGMTZLABSCQXLH-KYYPIKSYSA-N 480.908 3.052 0 40 JGAB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20572208 BKZNMBPJPLQYGO-NLJXWPIHSA-N 480.499 3.475 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)cc1 21016927 MUEAUDGQWIHRAI-UHFFFAOYSA-N 455.517 3.222 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4cccs4)CC3)cc2)cc1 21929709 AFXFQBWQPBFPAW-UHFFFAOYSA-N 497.642 3.387 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 23652331 GTANSPLNYZEXLM-UHFFFAOYSA-N 492.041 3.488 0 40 JGAB O=C(Cc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 23786077 MUQQXPRQMZWXSR-UHFFFAOYSA-N 450.916 3.079 0 40 JGAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1)c1ccccc1 24845860 GXYNYJCUKHQQNW-GOSISDBHSA-N 451.548 3.437 0 40 JGAB C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 24989109 NKLLPWCBFZNMPS-CQSZACIVSA-N 459.465 3.178 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)c(C)c1 25499334 DVBFMVWSOXUPSE-DEOSSOPVSA-N 477.586 3.095 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1 28208240 CYFZYDHOSXGGGJ-UHFFFAOYSA-N 480.030 3.094 0 40 JGAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(F)cccc1F 28211721 SMOUYXRHMLNWMM-UHFFFAOYSA-N 463.485 3.419 0 40 JGAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 29527594 VPXIHMSJIHMIPJ-AREMUKBSSA-N 474.517 3.077 0 40 JGAB CC(=O)N1CCc2cc(NC(=O)CSc3nc4ccccc4c(=O)n3Cc3ccncc3)ccc21 32724058 XVFYJROWJPMVFH-UHFFFAOYSA-N 485.569 3.480 0 40 JGAB Cc1cc(COC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)on1 32829992 QVOYPLBPMBWNHN-GOSISDBHSA-N 456.524 3.153 0 40 JGAB O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccc2F)CC1 33325401 XLNUQIXSNBBNOW-MRXNPFEDSA-N 474.583 3.073 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@@H]1C2 35457059 NNOMPFCNQCRAIO-NTHUZLSSSA-N 462.539 3.007 0 40 JGAB biogenic,in-vitro COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1 36442640 JFHBLZMYFDEDHD-UHFFFAOYSA-N 478.574 3.406 0 40 JGAB Cc1nc([C@H](C)Cn2cc(Cl)cn2)sc1C(=O)NCCn1cc(Br)cn1 36613872 KJTDJNQWHIYDHC-SNVBAGLBSA-N 457.785 3.494 0 40 JGAB Cc1cc(C)c2c(=O)nc(NNc3nc(=O)c4c(C)cc(C)nc4n3C3CC3)n(C3CC3)c2n1 36615476 ZPGXISDDTIQLNN-UHFFFAOYSA-N 458.526 3.239 0 40 JGAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(Cl)cc1)S(C)(=O)=O 37021552 LZLNMFDKNHEGCG-NQIIRXRSSA-N 494.013 3.432 0 40 JGAB Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(-c3ccncc3)nn12 54202044 KUFBORZDFCUSJH-UHFFFAOYSA-N 463.549 3.274 0 40 JGAB CCOC(=O)CCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)CC1CC1 58183175 PYMGXZGBRXTIDF-UHFFFAOYSA-N 473.595 3.115 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)c1OC 67218008 AWCOKQYFAPKCQG-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc31)OCO2 67218035 NQAQGYDTALTMSK-UHFFFAOYSA-N 491.525 3.401 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21 67694905 COQHPFARIWFLMZ-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)COc3ccccc3)cc2)cc1 67896347 PWCSBQHSIMSBMS-SHQCIBLASA-N 476.529 3.174 0 40 JGAB biogenic,in-vitro CCOC(=O)c1ccc2c(c1)n(C[C@H](O)COc1ccc(Br)cc1)c(=O)n2CC 71852923 QAQMLIGXEFEKLF-INIZCTEOSA-N 463.328 3.202 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329687 IUNUSRFIUJWMMN-UHFFFAOYSA-N 483.868 3.093 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccc2c(c1)OCO2 89861196 HJAPOJUEMWLXLV-UHFFFAOYSA-N 479.510 3.202 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4F)[C@@H]3C2=O)cc1Cl 100036772 WEKSTXHKDAKTAB-IRXDYDNUSA-N 494.708 3.482 0 40 JGAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(Br)c4)no3)C2=O)cc1 101272654 LRHUBFXOCDROQT-MSOLQXFVSA-N 497.309 3.391 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2)n1 107669258 MTZRKHZKKYGUCI-KRWDZBQOSA-N 486.981 3.438 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 139819363 BPJMIODHLUZDPL-LJQANCHMSA-N 467.551 3.371 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NC)c2ccccc2)cc1 223305726 POZLKPOWQILOQH-SANMLTNESA-N 493.629 3.434 0 40 JGAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223495964 LZPYXUWEMQPGRN-QHCPKHFHSA-N 473.639 3.137 0 40 JGAB Cc1cc(C)cc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 223883146 RHMWUIMAWCTXJO-SFHVURJKSA-N 466.625 3.131 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224669698 ZGOVRCDDIDRMDE-INIZCTEOSA-N 483.993 3.042 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225057808 SCFIBVYVDJLJDB-KRWDZBQOSA-N 498.020 3.231 0 40 JGAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 225592228 KICTWHIXFSZSQG-INIZCTEOSA-N 461.584 3.045 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245230784 YSWQHCQXQIVKLU-OJXRJRMYSA-N 494.544 3.068 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H](Oc2ccccc2F)[C@@H]1O 257216834 CWHBZUWIODOFKS-WOLFRULKSA-N 472.557 3.214 0 40 JGAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3c4c(c5cc(F)ccc53)CCCC4)CC2)OC[C@]1(C)O 257246147 ISTIJCLUCMEQKE-AHWVRZQESA-N 485.600 3.039 0 40 JGAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257309457 UBAKVBOHNJNBPU-ZLSIYFNSSA-N 490.547 3.353 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c(C)c1 260905686 PCKBMYDNTUDOCN-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 408548357 GVOZWDHSGWZGPL-CXUHLZMHSA-N 463.259 3.233 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1 408670714 XSSGUNNFRODMCE-RVHYNSKXSA-N 478.501 3.194 0 40 JGAB O=C1CC[C@@H](C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)n2cccc21 557247815 WJDPEGOIAAOWPA-AZGAKELHSA-N 470.573 3.208 0 40 JGAB CCOc1cc(CN(C)C[C@H](O)COc2ccccc2OCC)ccc1OCCN1CCOCC1 585274597 YOEHZOYZIXHQGV-QHCPKHFHSA-N 488.625 3.067 0 40 JGAB O[C@]1(COc2ccc(F)cc2)COCCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C1 585280507 OTTUPPJCZZJDSX-DEOSSOPVSA-N 475.948 3.397 0 40 JGAB Cc1ccc(NC(=O)[C@H]2CCc3ccccc3N2C(=O)CCCS(=O)(=O)N2CCCC2)cc1 589027886 DCBXRGWVPXVEHF-HSZRJFAPSA-N 469.607 3.487 0 40 JGAB COc1c2c(c(Br)c3c1[C@H](CC(=O)NCCc1ccccc1)N(C)CC3)OCO2 1547139406 PLWCTUBHKVNRQJ-INIZCTEOSA-N 461.356 3.464 0 40 JGAB biogenic O=C1CCN(C(=O)c2ccnc(F)c2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1 1615605256 JIWWAPIQBMEBOW-UHFFFAOYSA-N 492.889 3.224 0 40 JGAB Cc1noc(C)c1C(=O)N1CCN2CC(=O)Nc3cc(-c4ccc(F)cc4F)ccc3OC[C@H]2C1 1772594523 IQRVYBGTCICHCP-GOSISDBHSA-N 482.487 3.394 0 40 JGAB C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 669683 YRIDEMXFSVROJQ-CNSVBDKNSA-N 496.610 3.303 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@H]2CCCO2)cc1)N1CCCCC1 906354 YGBBNMAVDQBKDZ-GOSISDBHSA-N 484.665 3.293 0 40 JGAB COc1ccc(CCn2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1OC 908361 JEHOQCDFHYJWBX-UHFFFAOYSA-N 453.564 3.371 0 40 JGAB COc1cc(S(=O)(=O)N(Cc2cccnc2)Cc2ccccc2Cl)ccc1-n1cnnn1 934149 GSVJGPJAUZHYOT-UHFFFAOYSA-N 470.942 3.110 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 993321 BJEOKLDBPXKLJF-OAHLLOKOSA-N 460.280 3.015 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1 2621738 NUCAZWWAFVXEJJ-UHFFFAOYSA-N 466.730 3.088 0 40 JGAB O=S(=O)(c1ccc(NC(=S)Nc2ccc(Br)cc2F)cc1)N1CCOCC1 3290943 OMNNESBZAJTIEI-UHFFFAOYSA-N 474.377 3.418 0 40 JGAB O=C(CN1C(=O)NC2(CCCC2)C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 3375824 MZKVUXLHWUKEKN-UHFFFAOYSA-N 451.504 3.224 0 40 JGAB CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC 4887533 BHPPLUZZMFOJAN-IKBCZRQUSA-N 494.570 3.153 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cccnc21 8604881 GASRGPXDUGUMSX-UHFFFAOYSA-N 468.872 3.046 0 40 JGAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc4c(c3)OCO4)n(C)n2)cc1 8635375 RAVSRCLZVPQWGZ-DWLFOUALSA-N 474.561 3.432 0 40 JGAB biogenic,in-vitro COC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C(C)C)C2 8793104 QLJLCXZWIKWRIF-UHFFFAOYSA-N 455.536 3.207 0 40 JGAB CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)s1 9206971 GQYIJZCGECWDBK-UHFFFAOYSA-N 455.974 3.238 0 40 JGAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1 9210069 CZBYKUCMZRMKBT-INIZCTEOSA-N 463.513 3.271 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1cccc(C(F)(F)F)c1 9220505 WYVSDBZRRUMTLZ-UHFFFAOYSA-N 457.474 3.085 0 40 JGAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 9356140 XJDZEMYEKJHVDC-UHFFFAOYSA-N 473.595 3.188 0 40 JGAB COC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1 9415503 LLBILLVVZRSEFX-UHFFFAOYSA-N 479.518 3.326 0 40 JGAB COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1 9518976 ZLRNGLIWSBGQAF-VEGGFIAOSA-N 457.534 3.407 0 40 JGAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9575863 LRGOKZYNVWYORX-UHFFFAOYSA-N 458.536 3.265 0 40 JGAB COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2ccc(OC)c(OC)c2)c(OC)cc1Cl 9667261 NZWALNLZVMWNMI-FQEVSTJZSA-N 486.916 3.289 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747891 IBHSEYOBUGETFX-KRWDZBQOSA-N 479.986 3.037 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(OCC)cc1 9761658 MBJGAHFOXFZOIA-UHFFFAOYSA-N 478.910 3.229 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Oc3coc(CSc4nc(C)cc(C)n4)cc3=O)CC2=O)cc1 9829327 WUFIKDROYAWIJA-INIZCTEOSA-N 481.530 3.306 0 40 JGAB O=S(=O)(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9884942 SRVFAOQQGKHFJZ-UHFFFAOYSA-N 450.969 3.188 0 40 JGAB Cc1ccc(NC(SCC(=O)N2CCCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973280 RYTWFGSHAFUYFY-INIZCTEOSA-N 458.584 3.112 0 40 JGAB CCCCCn1cnc2c1c(=O)n(CC(=O)NCCN(CC)c1cccc(C)c1)c(=O)n2CCCC 10488535 SSOPJNWVEGCFGT-UHFFFAOYSA-N 496.656 3.301 0 40 JGAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)cc2)C1=O 11905040 KDMMGIDLBIBFHP-SNVBAGLBSA-N 482.889 3.472 0 40 JGAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)C1=O 11905055 MFTPYNZQKZRGDO-GOSISDBHSA-N 470.572 3.395 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)cc1OC 11906476 QPWWKVQWQAPAQY-UHFFFAOYSA-N 453.520 3.493 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccccc1 11964216 GHGQKJJJLXVCQA-JOCHJYFZSA-N 465.579 3.120 0 40 JGAB CC(C)[C@H](C)NC(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1 12577399 SGKSRAIIQNLICL-AWEZNQCLSA-N 460.390 3.240 0 40 JGAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13121092 GUJQKYZQRXKTDI-UHFFFAOYSA-N 456.486 3.431 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4scc(-c5ccco5)c4c(=O)[nH]3)CC2)cc1 13121220 CJRSLDPLDARRPS-UHFFFAOYSA-N 470.576 3.060 0 40 JGAB O=S(=O)(c1ccccc1)N1CCN(C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1 13146080 VJIAAIZPIYYBEM-DEOSSOPVSA-N 466.603 3.160 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)cc1 13147846 NLZUXZOQISNMCN-QGZVFWFLSA-N 459.568 3.107 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13164258 UKYZBSCCDQRUPI-UHFFFAOYSA-N 484.062 3.280 0 40 JGAB O=C(CSc1nncn1-c1cccc(Cl)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13398125 UYNJSDLHISBTRA-SFHVURJKSA-N 455.927 3.306 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501888 KDCAKQHEVLXGGA-JOCHJYFZSA-N 484.578 3.296 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507300 TZJSKGHCVQWZJN-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB C[C@@]1(C(=O)OCCOCCOCCOC(=O)[C@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 13765001 JXXMVTUOLROLKI-KBPBESRZSA-N 452.158 3.274 0 40 JGAB CCN(C(=O)c1cc(-c2ccccc2)nc2onc(C)c12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14077232 UAZJDHXENUGMGV-UHFFFAOYSA-N 496.527 3.345 0 40 JGAB COc1cc(NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)c(OC)cc1NC(=O)c1ccccc1 14095140 SYRNJKQVLWPXGZ-UHFFFAOYSA-N 497.573 3.300 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1F 14114625 ULHBUMMLONCUFK-ROUUACIJSA-N 485.537 3.215 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)CC2)cc1 17815175 CNJMONLPBJPJHB-UHFFFAOYSA-N 466.607 3.299 0 40 JGAB CCCN1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19941438 RTKXLHIPEXINRD-VWLOTQADSA-N 489.599 3.381 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCOCC4)CCCCC3)c2)cc1 22087511 RWOIRFAQKMMHMD-UHFFFAOYSA-N 487.622 3.261 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)c(OC)c2)N2CCN(C3CCCC3)CC2)cc1 22929543 MTZOASFSDVEFRI-SANMLTNESA-N 492.624 3.397 0 40 JGAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cccc(C(C)=O)c4)c3=O)n2)cc1OC 23125875 TUWOBTNMTMZRGH-UHFFFAOYSA-N 474.473 3.424 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23561270 MZLAQWLDGICDNJ-DEOSSOPVSA-N 489.613 3.112 0 40 JGAB COc1ccc(-c2nn(CN3CCN(c4ccncc4)CC3)c(=S)n2C[C@H]2CCCO2)cc1 23847913 MSWIALXJNHHRHH-JOCHJYFZSA-N 466.611 3.443 0 40 JGAB CC1CCN([C@@H](CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2cccs2)CC1 24550530 SHJOQTFRHIFNCG-HKUYNNGSSA-N 455.580 3.419 0 40 JGAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccccc1-n1cncn1 25005220 BOXRWCVJENFGKP-UHFFFAOYSA-N 454.284 3.045 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)CSc3nccn3-c3ccc(C)cc3C)C2=O)c1 25058806 YYIBVSGYJSJEAT-DEOSSOPVSA-N 479.562 3.088 0 40 JGAB Cc1cc(OCn2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)ccc1Cl 28230879 WJJURMGICJIBCS-UHFFFAOYSA-N 490.969 3.155 0 40 JGAB Cc1nc(COc2cccc(C(=O)OCc3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cs1 32836999 BSOAYIQIBJHFLA-UHFFFAOYSA-N 488.587 3.408 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 33131250 FDDQDXCCDAMOJT-UHFFFAOYSA-N 451.951 3.226 0 40 JGAB Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 33310004 ZUWAQGBTCCNAIA-UHFFFAOYSA-N 488.013 3.454 0 40 JGAB O=C1CSc2sc3c(=O)n(C[C@@H](c4ccc(Cl)cc4)N4CCOCC4)cnc3c2N1 35671671 ZYNDAPVATKOZNU-AWEZNQCLSA-N 462.984 3.229 0 40 JGAB COc1ccc(CC2(N3C(=O)[C@@H](CCC(=O)Nc4cccc(F)c4)N=C3O)CCOCC2)cc1 36593844 NYKWMWFZTCGGLW-OAQYLSRUSA-N 469.513 3.470 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)c1ccc(Cl)cc1 36685872 RXAROHMOBBHBHS-UHFFFAOYSA-N 456.911 3.486 0 40 JGAB CCN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)NC1=S 39556669 UVDVHWUKHAXNIY-IUXPMGMMSA-N 487.379 3.391 0 40 JGAB C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698563 VIZYDUOKYBXQIL-HYBUGGRVSA-N 491.679 3.398 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286978 LPLAHXXWZPVANB-QHCPKHFHSA-N 466.607 3.402 0 40 JGAB Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCCC1 89651204 MYOXEKICAAPIMB-UHFFFAOYSA-N 469.563 3.185 0 40 JGAB Cc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)o1 100936190 UQUFAFDHFHMPLT-DCWISXQPSA-N 471.538 3.226 0 40 JGAB COc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C[C@@H]2CCCC[C@@H]21 106748116 HJFURHYONNNQIW-PMVMPFDFSA-N 478.593 3.017 0 40 JGAB CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 123418189 AZQXUKYKNURJJT-FUTBQSHOSA-N 492.609 3.366 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 222597733 HZDYMCRNNYVRBU-QGZVFWFLSA-N 494.997 3.494 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223106859 CHNCZTIIHXJVMB-GOSISDBHSA-N 494.057 3.481 0 40 JGAB COc1ccccc1OC[C@H](C)NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223116396 RCCYKGNXIULUPB-HNNXBMFYSA-N 456.511 3.103 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223161556 VDWBLFGYYRWOAX-OAQYLSRUSA-N 495.592 3.453 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 224128930 JFNSDYDOKOBVSY-QHCPKHFHSA-N 473.639 3.485 0 40 JGAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 224711600 RJSIHCPDLICQKQ-UHFFFAOYSA-N 478.611 3.398 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224716502 CTIYOPLVJNGJQL-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224815000 ZWUOOMXFYDORQV-UHFFFAOYSA-N 459.612 3.072 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 225030482 GBJPYWQNWNRIRW-UHFFFAOYSA-N 460.364 3.312 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225372308 MXFHVDAHHRCGGI-MOPGFXCFSA-N 479.577 3.403 0 40 JGAB Cc1ccccc1NC(=O)COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1 256055332 CASLCEZCHCWURP-STZFKDTASA-N 469.526 3.087 0 40 JGAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@@](O)(CN3CCc4ccccc4C3)C2)cc1 257226074 FJADPCTWXIXPNC-HHHXNRCGSA-N 458.562 3.469 0 40 JGAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1 257309958 UDBIZMCDMCIXFU-FQEVSTJZSA-N 458.914 3.344 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 260952180 SZMHSTGXCQNIOE-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)COC)c(Cl)c2)cc1 408636875 VHSKAJBRPAPWJE-AWEZNQCLSA-N 456.948 3.069 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3C2=O)s1 408689812 SRGVBVKKAOZBJR-UHFFFAOYSA-N 456.867 3.096 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408814408 VOMQORIWNFAMKN-FBHQFGEZSA-N 466.534 3.336 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 409378568 QFNAAPYGRWEERC-UHFFFAOYSA-N 456.476 3.242 0 40 JGAB CN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)CC1 585262151 PZPHHNNRMTZDQJ-OAQYLSRUSA-N 464.585 3.446 0 40 JGAB Cn1ccc(NC(=O)CN2CCC[C@@H]2c2csc(NC(=O)c3ccc(Br)cc3)n2)n1 585273489 WBNHTRAVVBNUIR-MRXNPFEDSA-N 489.399 3.667 0 40 JGAB COc1ccc(NC(=O)c2cnn(-c3ccc(O)nn3)c2C)cc1NC(=O)C1CCCCC1 1633637316 JDOAEFGANLXQPF-UHFFFAOYSA-N 450.499 3.456 0 40 JGAB O=C(NC1CCCC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2cn3cc(Cl)ccc3n2)C1 2055793515 NDAHYXNEVPVSHI-XMMPIXPASA-N 481.988 3.120 0 40 JGAB c1cc(N2CCOCC2)ccc1Nc1nc2nonc2nc1Nc1ccc(N2CCOCC2)cc1 850689 BETLAGCFCAGIHL-UHFFFAOYSA-N 474.525 3.173 0 40 JGAB Cc1cc(O[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)cc(=O)oc2c1 2130337 RECFGSCXLBEPBT-AUUYWEPGSA-N 464.474 3.176 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1 2156893 JDIRZBQWEWONMY-IYMWYRQMSA-N 496.972 3.489 0 40 JGAB CN1C(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)cc2C1=O 2267414 ZVSXYEGKRORXGW-UHFFFAOYSA-N 459.487 3.400 0 40 JGAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc2c(c1)OCCO2 2643252 FCHNTESTTRJDIE-UHFFFAOYSA-N 477.904 3.275 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6462255 LQPCFMFFPDSSSD-FQEVSTJZSA-N 497.621 3.457 0 40 JGAB COc1ccccc1N(CC(=O)NC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 9255672 JKNWVDYWEPBPPU-UHFFFAOYSA-N 467.547 3.225 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](C)C(=O)NCc1ccccn1)CC2 9341110 YVKPVUPRWSRFTH-BVZFJXPGSA-N 474.561 3.461 0 40 JGAB biogenic Cc1c(-c2ccccc2)sc(NC(=O)CSc2nncn2C)c1C(=O)N1CCOCC1 9448793 VMLKDTZGTRRZPI-UHFFFAOYSA-N 457.581 3.055 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 9516009 NNKKLIWETYMYML-NRFANRHFSA-N 485.294 3.238 0 40 JGAB COc1ccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9641830 XJGFIJAMJDJONU-UHFFFAOYSA-N 472.592 3.396 0 40 JGAB CC[C@]1(C)NC(=O)N(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)C1=O 9847276 VVMQZTXWSJSSGF-IBVKSMDESA-N 461.566 3.203 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 9974688 HGNDLMMKCFLRTE-OAHLLOKOSA-N 466.943 3.175 0 40 JGAB Cn1c(CCC(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 10021889 QRCFGCWSYMNRSB-UHFFFAOYSA-N 452.580 3.270 0 40 JGAB O=C1C[C@H](C(=O)Nc2ccccc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12390853 FDUOKVLFWBMISB-FQEVSTJZSA-N 457.534 3.294 0 40 JGAB Cc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N[C@H]3CCCC[C@@H]3C)c2=O)s1 12566053 BVYUHBVOBGALCB-YUSJJIPBSA-N 460.665 3.199 0 40 JGAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 12699730 SIRKFLGCJNUUHT-UHFFFAOYSA-N 478.496 3.346 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 12798667 ICZHQWUPSAMDOO-UHFFFAOYSA-N 499.511 3.389 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3ccccc3Br)cc2)C1 12939661 XSUVFENXZCUETM-OAHLLOKOSA-N 494.411 3.238 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2 12984063 NXJCHBZRWJQTJG-BSEYFRJRSA-N 469.563 3.374 0 40 JGAB Cc1cc(=O)c(C(=O)NC[C@@H](Cc2ccccc2)N(C)C)nn1-c1ccccc1C(F)(F)F 13003462 NEMRSCTXXNBNJZ-GOSISDBHSA-N 458.484 3.462 0 40 JGAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507209 CVBROBPQSYSSFS-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB COC(=O)C1CCN(C(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 13631817 JYQJAXCFWITKKF-QGZVFWFLSA-N 460.552 3.045 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)s3)[C@@H]2c2ccccc2)cc1 13844213 PLLRLXLWMDBHHI-FQEVSTJZSA-N 474.633 3.479 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCCC2)cc1 14095399 IWIUHESYUVYLBN-PZJWPPBQSA-N 477.652 3.111 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)NCC(=O)Nc3cccc(C)c3C)CC2=O)cc1Cl 14232557 CBPLUXINPMWLED-HNNXBMFYSA-N 459.930 3.082 0 40 JGAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)c1=O 15190626 GIMZZVMHCGUPTD-UHFFFAOYSA-N 472.501 3.083 0 40 JGAB CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1F 16733756 ASOIFRUTMABEFJ-BKUYFWCQSA-N 489.532 3.148 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(-n3ccnc3C)cc2)CC1 19934810 OWLAHGXXYOYDCD-UHFFFAOYSA-N 466.607 3.347 0 40 JGAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 22926686 HNTVMFCFAPOQMH-AWEZNQCLSA-N 460.365 3.375 0 40 JGAB COc1ccccc1CN1CCN([C@@H](c2ccc(C)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 22928887 WGRFPQYQGPWGAR-ZCYQVOJMSA-N 462.598 3.076 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C[C@@H](C)O1 23181637 MKFZKWSLZFYTJB-CALCHBBNSA-N 480.447 3.305 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)c1 24315732 RNNNVYWTNPNJLX-UHFFFAOYSA-N 481.574 3.276 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610200 XGHIOTIFLBVYLS-UHFFFAOYSA-N 473.570 3.242 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)ccc21 32739210 FKHFDYFMHATYTO-KRWDZBQOSA-N 457.577 3.444 0 40 JGAB O=C(Nc1cccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1)C1CC1 32906421 RUXMNYMHTHZTLZ-MRXNPFEDSA-N 456.340 3.467 0 40 JGAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc(Cl)c1OCC(C)C 35292558 NEAVKXFYJNLKRB-AATRIKPKSA-N 490.988 3.476 0 40 JGAB O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 35413693 SGIGORSAQURVNE-UHFFFAOYSA-N 469.386 3.067 0 40 JGAB COC(=O)COc1cccc(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Br)c1 40082966 XGVIQRWLWJCZPJ-GOSISDBHSA-N 495.395 3.491 0 40 JGAB O=C([C@H]1CCCCN1C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCOCC1 65585085 QNLLQUNPWZBABR-OAQYLSRUSA-N 469.607 3.105 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccc(F)cc5)CC4)c3CO2)cc1 97943720 AVJXIYJRXYRPJB-HSZRJFAPSA-N 477.540 3.166 0 40 JGAB Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@H]43)n2)cc1 101272640 XNNGHSYPGYGTBB-IRXDYDNUSA-N 467.283 3.301 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1OC 101343258 XXBLDHCAMPZZEJ-LIONHTAISA-N 481.508 3.465 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 107553417 JPFDYAWDLGSWPE-GOSISDBHSA-N 489.985 3.154 0 40 JGAB CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)CN2C)CC1 222013491 GKUWVUVTUGDHML-UXPWSPDFSA-N 454.537 3.186 0 40 JGAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(Br)cc1 222814032 GTOJFANDEKHUIJ-UHFFFAOYSA-N 481.412 3.080 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222928836 WIUKWEHGDMHODU-JOCHJYFZSA-N 495.592 3.105 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222977737 SXBSDEHNOQHFBR-GOSISDBHSA-N 485.581 3.153 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223880998 JXRYNRLNXUXFKX-UWJYYQICSA-N 466.625 3.129 0 40 JGAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1OC 224635191 PEFNATYGOPQVOS-UHFFFAOYSA-N 464.609 3.143 0 40 JGAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224690332 VYILUBREKJTHIN-KRWDZBQOSA-N 465.566 3.422 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(F)cc1)S(C)(=O)=O 225103699 WHWWISZGGWOEFS-MRXNPFEDSA-N 451.545 3.405 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 225158109 FSNYWKBADYSWMY-LJQANCHMSA-N 489.613 3.458 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225188434 LTUVWZPDNMCVTE-QFIPXVFZSA-N 499.633 3.253 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2ccnnc2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257222923 DVEAVXVTNGFGEP-LUKWVAJMSA-N 486.494 3.307 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nc(-c4ccc(Cl)cc4)no3)C2)cc1 260903438 OWZYKWVEMYNQPD-KRWDZBQOSA-N 474.970 3.416 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 408655094 HHLTWFKOGCQNRW-IBGZPJMESA-N 452.507 3.487 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408663446 YHEAMPFYQLAVJD-OAHLLOKOSA-N 478.423 3.417 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408665907 QWCKXUBVMJGXGT-VATUJKLESA-N 460.530 3.119 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408668076 QVBPBLJYXDHPTO-FHQRFLIISA-N 474.513 3.189 0 40 JGAB O=C(c1ccc(I)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2641356 YRHPQVJSKSKCPA-UHFFFAOYSA-N 490.750 3.091 0 40 JGAB COc1ccc(CCn2c(S)nc3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC 2971427 ZFFMKYAYCWUYMT-UHFFFAOYSA-N 465.531 3.468 0 40 JGAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC(C)(C)C)cc1 6822108 CWKWTVDUPYHYQC-MRXNPFEDSA-N 459.616 3.363 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 8749937 BPUPRYOOIAMAMR-OAHLLOKOSA-N 473.371 3.392 0 40 JGAB CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)nnc1-c1cccs1 8922973 WPBIQLKXXDTCMO-QFIPXVFZSA-N 484.607 3.093 0 40 JGAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1 9124218 UYBYPXHRXYZFBI-OKILXGFUSA-N 464.397 3.267 0 40 JGAB Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)n(-c2ccccc2)n1 9208940 ZJTNHHPINQPPCY-UHFFFAOYSA-N 457.581 3.091 0 40 JGAB O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1 9245544 RJRSSXBSXNEQQV-UHFFFAOYSA-N 450.611 3.030 0 40 JGAB COc1ccc(C(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1OC 9328882 LBVLLFJSNKTUHF-CYBMUJFWSA-N 458.515 3.437 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(c2ccccn2)CC1 9419740 JADLOTAYJODULN-UHFFFAOYSA-N 457.486 3.288 0 40 JGAB biogenic COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc(Cl)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC 9435890 LJCICQFIUAOBQU-AYFLJRIOSA-N 470.909 3.291 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CCNC(=O)CCc3ccccc3)C2=O)cc(OC)c1OC 9544215 BYUIPQLGCUPRQB-HKWRFOASSA-N 470.547 3.498 0 40 JGAB CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3C(=O)OC)c2=O)cc1 9616156 BTZLHUVRSHZVKD-UHFFFAOYSA-N 457.486 3.140 0 40 JGAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1Cl 9713420 POMUJRJTMHPTGZ-UHFFFAOYSA-N 477.908 3.057 0 40 JGAB CCCn1c(CCC(=O)NCc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9835270 MSEHWMVHMTWTOA-UHFFFAOYSA-N 498.605 3.209 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCCCO4)c12 9865483 YPSIENICHVPHQT-KRWDZBQOSA-N 482.562 3.390 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCCC2 9883391 VQBZNKVEZTYULF-UHFFFAOYSA-N 486.468 3.166 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2N)sc(C)c1CC 9987771 XGAMFJUBSKKSFJ-UHFFFAOYSA-N 489.623 3.431 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)CC2)cc1 11550652 XDSRWCIZENUIIK-UHFFFAOYSA-N 496.589 3.447 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)cc3)nc(-c3cccs3)nc2n(C)c1=O 11758306 NOAHAKDWRAIKJM-UHFFFAOYSA-N 473.967 3.140 0 40 JGAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 11978575 JTZDASVEAFJLBN-UHFFFAOYSA-N 486.571 3.157 0 40 JGAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc(F)cc1F 12071363 FLKCAJWUHQCWIJ-UHFFFAOYSA-N 488.292 3.112 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)cc1 12480654 PHYMOKOXTNVHQX-UHFFFAOYSA-N 452.946 3.394 0 40 JGAB Cn1ccnc1[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(F)(F)F 12507789 RMVGWCHZSBVMIZ-CQSZACIVSA-N 451.854 3.318 0 40 JGAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)nnc2N2CCOCC2)cc1 12636672 SDLXPLVDHRAUJV-KRWDZBQOSA-N 455.588 3.309 0 40 JGAB O=C(COc1ccc(I)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12736941 FODJCULNJSYNEK-UHFFFAOYSA-N 486.331 3.093 0 40 JGAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C)CCc2ccc(OC)c(OC)c2)C1=O 12811748 MTCAVRZPWQJWFB-XMMPIXPASA-N 473.957 3.215 0 40 JGAB C[C@@H](SCc1cc(Cl)c2c(c1)OCCO2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12863364 STHJVKUGRZXBSX-MRXNPFEDSA-N 497.038 3.266 0 40 JGAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 12887862 IMBCMHLXBQMPBI-BQNIGPCOSA-N 456.546 3.201 0 40 JGAB biogenic Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 12894003 KNXVKCRZNQDCQT-UHFFFAOYSA-N 463.408 3.433 0 40 JGAB CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cccc(NC(=O)OC(C)(C)C)c1 12983838 PGCVXRCSUOIELN-ATVHPVEESA-N 450.513 3.170 0 40 JGAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4C[C@H](C)O[C@H](C)C4)nnc23)c(C)c1 13146505 NMVQQKQFAXWOKU-HDICACEKSA-N 477.590 3.378 0 40 JGAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13498696 YHNRZDLHMVDWFP-JOCHJYFZSA-N 454.575 3.312 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F 13501542 ZAFAQYAYYRZLMW-RUZDIDTESA-N 494.523 3.182 0 40 JGAB O=C(CSc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1)NCc1ccc2c(c1)OCO2 13578761 CTVDYTONDIHRAF-RBUKOAKNSA-N 468.531 3.429 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1 13595888 NNVQSPFTXZPIPO-AWEZNQCLSA-N 468.959 3.405 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(F)cc2)cc1OC 13669223 PSDUSBSNTNFFJK-UHFFFAOYSA-N 493.601 3.030 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCc2ccc(O)cc2)cn3C2CC2)CC1 13683259 AXLOSNIALPWBKZ-UHFFFAOYSA-N 478.568 3.296 0 40 JGAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 14006251 FVBPNFYBXZSOGJ-INIZCTEOSA-N 456.524 3.309 0 40 JGAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1 14401158 AWWUPCTXMDZUQJ-UHFFFAOYSA-N 453.967 3.374 0 40 JGAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1CCCN1CCOCC1 16741716 PDUIBYFNRAKJBR-OAQYLSRUSA-N 454.910 3.420 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 18078811 VIHXQGOLLAZDBS-NRFANRHFSA-N 489.594 3.491 0 40 JGAB O=C(c1ccc(Br)cc1)[C@@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19364963 XVUNOWUMMAEDOT-FGZHOGPDSA-N 459.384 3.406 0 40 JGAB Cc1ccccc1C(=O)Nc1ccc(I)cc1C(=O)N1CCN(C)CC1 19908585 FSYULKDSTPTQOV-UHFFFAOYSA-N 463.319 3.240 0 40 JGAB Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 19941215 ZJKBRRYVDQRRDN-STQSFFJQSA-N 487.597 3.302 0 40 JGAB CCN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246437 OQYCDBAKPVMWJD-IBGZPJMESA-N 470.422 3.047 0 40 JGAB Clc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1 22928913 LGXBFZKEWUSZQT-XZOQPEGZSA-N 452.990 3.413 0 40 JGAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 22929008 DSTHWHWUTROXHK-RTWAWAEBSA-N 482.433 3.478 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(C3CCCCC3)CC2)cc1OC 22929588 ZFULOIOCBOXYPL-XMMPIXPASA-N 466.586 3.371 0 40 JGAB Cc1ccc(CNC(=O)c2nnc(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)s2)cc1 24754488 GTIVZQNWZQOYND-RUZDIDTESA-N 475.574 3.232 0 40 JGAB NC(=O)CCN(C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 24765230 QBHKCCHTWKWVGJ-UHFFFAOYSA-N 483.512 3.015 0 40 JGAB O=C(NC[C@@H](c1ccccc1)N1CCOCC1)c1cc(=O)c2cc(Br)ccc2o1 28291748 SZMMROLORPGTKK-SFHVURJKSA-N 457.324 3.359 0 40 JGAB Cc1noc(CSc2ccccc2C(=O)OCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1 29671231 CZHNZFAQFXHIGR-CKEIUWERSA-N 460.556 3.478 0 40 JGAB CN(C)C[C@H](NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccccc1 29954437 FTOVIAKDFVZULI-IBGZPJMESA-N 458.356 3.244 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OC)cc6)=NO[C@H]45)[C@H]3C2=O)cc1 33821762 VKPTYGJAWYPTCK-IBYACTMASA-N 460.486 3.047 0 40 JGAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 34697594 PNNVVBHWTLDTAA-FZONSQQESA-N 455.436 3.445 0 40 JGAB O=C(CN1CCN(C(=O)CSc2ncnc3sccc23)CC1)Nc1ccccc1Cl 35306258 DUJHESUCPAPKKG-UHFFFAOYSA-N 462.000 3.220 0 40 JGAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)COc3cccc(F)c3)cc(=O)n21 41077166 YYGVGKJLRZVNOP-UHFFFAOYSA-N 451.458 3.208 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2(c3cccs3)CCCC2)CC1 56936094 BGOOJEDZPZOVPO-IBGZPJMESA-N 476.668 3.082 0 40 JGAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 57315258 YZSLJITUOYVAGS-UHFFFAOYSA-N 480.506 3.131 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(Cl)cc3)c2=O)c1 57426861 JYPZEDNYBZMPIK-UHFFFAOYSA-N 469.950 3.251 0 40 JGAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21 57494356 GXVZUVDMUPQFHN-UHFFFAOYSA-N 467.478 3.087 0 40 JGAB O=C1C[C@@H](OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1 79670180 ZHFGVJCXUUTDSS-DNQXCXABSA-N 484.508 3.095 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 100398933 WPAHAKNBAWAPON-FYSHCQJKSA-N 474.513 3.355 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)cc1 100399127 RUFOWSHFUGJHSK-VSDWSMLSSA-N 474.513 3.499 0 40 JGAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nnc3[nH]c2=O)cc1 101621197 NQJLDGBQXSDHIH-UHFFFAOYSA-N 474.468 3.461 0 40 JGAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 138806317 OWEYMFZSLUOFEN-IBGZPJMESA-N 452.507 3.343 0 40 JGAB COc1ccc2c(c1)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)CC(C)(C)O2 222756488 WMBOGTVSAOUTHU-GOSISDBHSA-N 452.960 3.388 0 40 JGAB CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223167272 AOMGXKOIMIFJRW-NRFANRHFSA-N 496.029 3.058 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1OCC 223551724 RXNOUZDGQXRFJX-INIZCTEOSA-N 452.548 3.262 0 40 JGAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)Oc2ccccc21 225155906 URUXWSXKMYEHQJ-SFHVURJKSA-N 461.565 3.200 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225357696 WUHZSRZMYFBOSA-WOJBJXKFSA-N 489.638 3.102 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 225381723 IASCLGIQQIDKTR-QHCPKHFHSA-N 458.555 3.425 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225482825 ACXVWLUHDMHENP-FQEVSTJZSA-N 459.612 3.011 0 40 JGAB COCCN1C(=O)C[C@@H](C(=O)N(CCc2ccccc2F)CC(=O)O)[C@@H]1c1ccccc1Cl 257256181 KKJVHWCIAKLDAB-JPYJTQIMSA-N 476.932 3.171 0 40 JGAB CC(=O)N1CCN(C(=O)C2(C)CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@H]1c1ccccc1 257289216 PXPGVQAMLRCZSU-DEOSSOPVSA-N 465.569 3.429 0 40 JGAB Cc1ccsc1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1 257341554 ZKWDSQFMJVLWDZ-XMMPIXPASA-N 461.603 3.010 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3cccc(I)c3)c(Br)cc21 408539116 TUJYFRIUFVZHDS-UHFFFAOYSA-N 486.107 3.496 0 40 JGAB COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O 408548290 FURUFHLFVGYEDW-CAOOACKPSA-N 489.322 3.411 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408640916 KJWOEOQYWOWUHF-CVURWPNZSA-N 462.477 3.320 0 40 JGAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 408658189 QFSWKIILNRIDSR-INIZCTEOSA-N 458.898 3.360 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408834215 VLCCLDUDRSGFFI-IMEWXKHHSA-N 466.559 3.487 0 40 JGAB O=C1NCCN1CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1 585274744 ZWVZHPNBFIDPAA-RUZDIDTESA-N 457.546 3.026 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCCn3cncn3)CCO2)C1=O 643557475 WNBPEXVXRBORAF-HHHXNRCGSA-N 497.640 3.090 0 40 JGAB O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1628676321 AYZAWDFIZGZMLW-JQVVWYNYSA-N 457.958 3.197 0 40 JGAB Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2120266 YWUUJTWQUKBWTL-QFIPXVFZSA-N 470.522 3.029 0 40 JGAB biogenic Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)n1 3565366 ZFBSQONJBPCJMI-UHFFFAOYSA-N 471.497 3.372 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1 6281115 KTKIBODTYAEFSJ-HSZRJFAPSA-N 477.569 3.208 0 40 JGAB CCOc1ccc(N(CC(=O)NCCSc2nc3ccccc3s2)S(C)(=O)=O)cc1 6600917 BAUHBCHQQCAPFQ-UHFFFAOYSA-N 465.622 3.370 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)NCc1ccccc1 8708558 PMERPQZCVNQYEE-GOSISDBHSA-N 474.579 3.122 0 40 JGAB O=C(CSc1ncnc2sccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8727201 ZTSJSDWMOGYPIF-UHFFFAOYSA-N 499.021 3.332 0 40 JGAB CCC(CC)NC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1 8828842 SDJDAGIMACHYKY-UHFFFAOYSA-N 458.511 3.183 0 40 JGAB CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 9145008 YYXDDDCKSUDPJF-UHFFFAOYSA-N 482.556 3.492 0 40 JGAB CN1CCN(c2ccccc2NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 9223290 NEOCMEGRSCZKQL-UHFFFAOYSA-N 453.546 3.449 0 40 JGAB COC(=O)c1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)sc(C)c1C 9377796 SZKGFPDNTVEWSX-UHFFFAOYSA-N 469.548 3.305 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 9468802 CIYFBEYUVIBTEA-UHFFFAOYSA-N 495.557 3.244 0 40 JGAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9479338 IQLWSNTVCNXRSH-VQIMIIECSA-N 450.557 3.250 0 40 JGAB C[C@H](Sc1nnc(NCc2ccccc2)s1)C(=O)N1CCN(C(=O)c2ccco2)CC1 9491904 LFMFWKBYCQMZAL-HNNXBMFYSA-N 457.581 3.208 0 40 JGAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 9533605 STDFDCRDLFOSSE-MUUNZHRXSA-N 499.523 3.485 0 40 JGAB CCc1cccc(CC)c1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 9662667 MDUXBUWVPHEOEB-HXUWFJFHSA-N 499.662 3.192 0 40 JGAB COc1cc(/C=C/C(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)ccc1OCc1c(C)noc1C 9768056 ZHCWOAICPTYUGQ-NMXNWIABSA-N 463.490 3.172 0 40 JGAB CC(C)(C)c1ccc(CCC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 9986152 ZXMGNEFVLCKKKD-UHFFFAOYSA-N 471.623 3.441 0 40 JGAB CCOc1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc(Br)c1OC 12763979 LYKSPYOKDTUJIQ-UHFFFAOYSA-N 452.330 3.427 0 40 JGAB O=C(Nc1ccnn1Cc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12785296 CUZQHVLDQPYJOH-INIZCTEOSA-N 497.349 3.457 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F 12980093 IEHPKANZCKKJNH-UHFFFAOYSA-N 493.454 3.139 0 40 JGAB COCCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@@H]1c1ccc(OC)c(O)c1 13039821 DOKKQDPMOYMZDR-OAQYLSRUSA-N 458.536 3.309 0 40 JGAB O=C(NCC(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13150837 WLRVCSPSAIBMLI-NZQKXSOJSA-N 484.622 3.071 0 40 JGAB Cc1nc2c3ccccc3nc(SCC(=O)N3CCN(Cc4ccccc4F)CC3)n2n1 13230045 LNGHXSMMKAYJPU-UHFFFAOYSA-N 450.543 3.162 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 13647112 QZEWXHHMYCYPJC-UHFFFAOYSA-N 469.357 3.339 0 40 JGAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 13811563 VAXRNNXWNGRXFI-SFHVURJKSA-N 452.370 3.352 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Cl)c1O 14008647 LWRFJNBAPKXAGA-UYRXBGFRSA-N 487.965 3.439 0 40 JGAB COc1ccc(Br)cc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14122419 KBSSMRGORLHWEQ-JXMROGBWSA-N 479.396 3.145 0 40 JGAB O=C(CN1CCN(C(=O)CN[C@H](c2ccccc2)c2cccs2)CC1)Nc1ccc(F)cc1 14183608 LKRPNZUJLOOYTF-RUZDIDTESA-N 466.582 3.349 0 40 JGAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1 14384593 IUMREMQWTJSFQG-GASCZTMLSA-N 460.581 3.048 0 40 JGAB CCC[C@@]1(c2ccccc2)NC(=O)N(Cc2nc(CC(=O)Nc3ccccc3OC)no2)C1=O 16619143 SZTFFWHKQWLERU-DEOSSOPVSA-N 463.494 3.007 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OCC(C)C 16732992 BAWMRVBLUGCRSR-MTJSOVHGSA-N 465.531 3.334 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 18244758 WPAHAKNBAWAPON-JLZXMEHYSA-N 474.513 3.355 0 40 JGAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1 19235608 KCXTWFYRGCABSK-ILBGXUMGSA-N 462.598 3.389 0 40 JGAB COc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c1 19856396 MMZFRIIRNCPRIV-UHFFFAOYSA-N 468.531 3.244 0 40 JGAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 20458135 GWSUQNRRUOCYHV-VWLOTQADSA-N 466.559 3.438 0 40 JGAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc3c(c2)OCO3)s1 20862017 JEZTTYQYMVOAHF-UHFFFAOYSA-N 480.589 3.419 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 21742664 VDBLVMSNRUABLE-FCYBFSSXSA-N 469.582 3.192 0 40 JGAB CCN1CCN(c2ccc(NC(=O)Cc3c(C)nc4nc(SC)nn4c3C)c(C)c2)CC1 22699434 PUNHYFVKLFBKNM-UHFFFAOYSA-N 453.616 3.095 0 40 JGAB NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)S1 22716784 ZSVHKDQGFGDIBV-MRXNPFEDSA-N 480.329 3.318 0 40 JGAB CCN(CC)C[C@@H](CNC1=NS(=O)(=O)c2ccccc21)OC(=O)c1ccccc1Br 22753088 CCOCKZMDABCWEU-OAHLLOKOSA-N 494.411 3.055 0 40 JGAB CN(C)S(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 28208006 CSKIENGEEXWZOH-UHFFFAOYSA-N 450.988 3.450 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1 32735959 FIUAZPGNFYRIFR-UHFFFAOYSA-N 455.458 3.335 0 40 JGAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc2sc3c(c12)CCC3 33785634 YPUSFDQWYUYVEB-UHFFFAOYSA-N 480.615 3.133 0 40 JGAB COc1cc(CCNC(C)=O)c(NS(=O)(=O)c2cc(Cl)c(C)cc2OC)cc1OC 41107864 SQMGLHPZPWYIAB-UHFFFAOYSA-N 456.948 3.154 0 40 JGAB O=C1NCCC[C@@H]2c3c(cc(Br)c(O)c3Br)O[C@@]12N1CCCCC1 57063902 NITFWLKPVKKRHZ-BMLIUANNSA-N 460.166 3.485 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(C)cc3)Oc3ccccc32)cc1 64986280 DXPNVYNISOKQBU-QHCPKHFHSA-N 452.532 3.276 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1cccc(Cl)c1 67207245 LYTZYSJEJNHKCY-UHFFFAOYSA-N 469.906 3.294 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OCC)cc3)c2C)cc1 67323187 FABCHKGIDJYLIO-UHFFFAOYSA-N 451.483 3.053 0 40 JGAB COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4cncnc4)[C@@H](C)[C@@H]3[C@H]2O)cc1 67898977 HRPHEUDJSBVDRZ-DNFKRXILSA-N 494.636 3.359 0 40 JGAB biogenic,in-vitro CSc1ccc([C@H]2NC(=O)N(CC(=O)NCCCc3ccccc3)C3=C2C(=O)OC3)cc1 71326872 BBZIULQZQHTSAY-JOCHJYFZSA-N 451.548 3.035 0 40 JGAB COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O 96115566 KZVJDQSDEKWRHT-MRXNPFEDSA-N 487.464 3.479 0 40 JGAB biogenic CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)cc1 96634925 SGDXWXUQIVCYFL-JCMHNJIXSA-N 491.525 3.151 0 40 JGAB CCOc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97943543 ZJNAMODJMQGICA-JOCHJYFZSA-N 495.967 3.200 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H]4C[C@@H]5CC[C@@H]4C5)CC3)cc21 100156426 MADKRCFUDKADEC-SPYBWZPUSA-N 472.586 3.044 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223055207 KFARGVIOFVVKOQ-JOCHJYFZSA-N 495.592 3.373 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223099629 HMSFFCCCRWMFKC-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB CC(C)Sc1nnc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)s1 223344946 NZWFWUZPNFREFF-UHFFFAOYSA-N 465.420 3.206 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223829064 HTUOYNOXLXWQFJ-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224587226 ZSPJMZYLKNCKOI-JOCHJYFZSA-N 499.633 3.109 0 40 JGAB COc1cccc(N(CCCC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c1 224633083 XFSCZJWWNLVMEA-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)ccc21 225160474 QWMHAMYADBBNRJ-UHFFFAOYSA-N 466.560 3.035 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)ccc1OC 225308441 KITKMOKSOZBLNL-YADHBBJMSA-N 451.552 3.489 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225687140 IBBNBLVXYNOFBR-GOSISDBHSA-N 480.030 3.090 0 40 JGAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1ccccc1OCc1nonc1C 257263466 LQAWHOFKZFBMES-NRFANRHFSA-N 450.495 3.011 0 40 JGAB O=C(O)c1cnc(N2CCN(CCOc3ccccc3F)CC2)nc1CCc1ccc(F)cc1 257288786 PVRIEKQJCSBBOL-UHFFFAOYSA-N 468.504 3.439 0 40 JGAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2Cc2ccnc(N3CCOCC3)n2)n1 257302108 SBPAQALBAGRBDK-FQEVSTJZSA-N 451.962 3.343 0 40 JGAB Cc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1C 260917377 DCUFMFMXYIVKJR-GOSISDBHSA-N 466.625 3.131 0 40 JGAB COc1ccc(OC)c(CNC(=O)c2nc([C@@H]3CCCN3C(=O)N(C)C)n3ccccc23)c1 306123676 ATRAVMJKJNGSHF-IBGZPJMESA-N 451.527 3.100 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408936758 FWYALFWHYNLUSQ-XQJRBFNUSA-N 468.962 3.379 0 40 JGAB COc1ccccc1NC(=O)CSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 409376034 SMKYSQCHDKTVSG-UHFFFAOYSA-N 482.562 3.358 0 40 JGAB Cc1cc(C(=O)N2CCO[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCCCC3)C2)n[nH]1 585284135 HDWNHGYGWKNVAK-XMMPIXPASA-N 474.989 3.373 0 40 JGAB CC(=O)N[C@@]12CCN(C(=O)OC(C)(C)C)C[C@H]1[C@@H](c1ccccc1)N(c1ncnc3[nH]cnc13)C2 2037844555 XGRXCQUUWFUHEM-DMJCMNNJSA-N 477.569 3.046 0 40 JGAB CCc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)c1 2037946866 JLGOQOSTAVNKMS-BDYUSTAISA-N 483.584 3.430 0 40 JGAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(I)c1 2653088 SMAZYOPMCSDKLK-KRWDZBQOSA-N 470.332 3.006 0 40 JGAB Nn1c(SCC(=O)NC2C3CC4CC(C3)CC2C4)nnc1-c1ccc(Br)cc1 2781032 YSHQZBNGWKNGHU-UHFFFAOYSA-N 462.417 3.454 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)c1 3337573 QCQIKUJQWBEPMV-UHFFFAOYSA-N 461.536 3.308 0 40 JGAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)cc1 8595495 LJIRFWYUSZDWQB-MHZLTWQESA-N 487.581 3.334 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@H](c3ccc(C)cc3)c3cccs3)C2=O)cc1 8705616 FVQATRONBWPYSH-OAQYLSRUSA-N 463.515 3.266 0 40 JGAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 8724843 FKLOCTAMUDEKEK-IBGZPJMESA-N 496.637 3.341 0 40 JGAB CCCCOc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 8754073 VFGREZXYQZZSQP-UHFFFAOYSA-N 466.531 3.286 0 40 JGAB CCN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2ccccc12 8900449 MZIMUZVCPNESLQ-UHFFFAOYSA-N 454.548 3.293 0 40 JGAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9217172 CCAXWFOUUIUYIJ-VWLOTQADSA-N 498.539 3.038 0 40 JGAB CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 9493647 BRFSQUTXUPLCEP-UHFFFAOYSA-N 476.551 3.048 0 40 JGAB CN(CC(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2)S(=O)(=O)c1cccs1 9501039 LCHCVRSTXVRRRA-UHFFFAOYSA-N 462.622 3.022 0 40 JGAB COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)cc(C(=O)OC)c1 9508767 RIQSPCCYBWLWKL-UHFFFAOYSA-N 482.942 3.242 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3Sc3ccccc3)CC2)cc1OC 9512289 JZTDERVBDWOIOW-UHFFFAOYSA-N 499.614 3.397 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(C)nn(CC(C)C)c2s1 9544320 JPIGZSCCELBDTQ-UHFFFAOYSA-N 492.623 3.344 0 40 JGAB CC(C)C[C@@H](NC(N)=O)C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9545907 SWPJOCKCKSWRQF-QZTJIDSGSA-N 460.918 3.237 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 9562139 YRCDDVYVFJGEST-SGTLLEGYSA-N 455.296 3.039 0 40 JGAB CCOC(=O)N1CCC(NC(=O)C[C@@H](C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 9850450 XAQOYKUUMJGHPQ-GOSISDBHSA-N 479.021 3.142 0 40 JGAB COc1cc(OC)nc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 9910616 FSRAFAIPNLCTOL-UHFFFAOYSA-N 453.295 3.327 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccc(C)c(Cl)c1 10299731 AGKXZXOZIGCYOJ-SFHVURJKSA-N 466.987 3.456 0 40 JGAB O=C(Nc1ccccc1)C1CCN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1 10444199 WQSSBQWVJVDTDB-UHFFFAOYSA-N 460.317 3.467 0 40 JGAB COc1cc(OC)nc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)n1 11158748 SGDIPVUVBMFNBZ-UHFFFAOYSA-N 465.491 3.204 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1OC 11614305 GTKIOJSSDGRSET-WSPHQQPOSA-N 490.581 3.481 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1)N1CCN(c2ccccc2)CC1 11696054 IUVBCGWCGBGQEA-UHFFFAOYSA-N 485.009 3.275 0 40 JGAB COc1ccccc1[C@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1nccn1C 12547432 LRLBEBAMZLWNBL-QFIPXVFZSA-N 450.514 3.326 0 40 JGAB COc1ccc(CC(=O)Nc2ccccc2N2CCCCCC2)cc1S(=O)(=O)N1CCOCC1 12561463 XMRDGFHRJSWXPR-UHFFFAOYSA-N 487.622 3.278 0 40 JGAB CCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)nnc1N1CCOCC1 12569526 YCXNZKXSJJMMRP-LJQANCHMSA-N 461.588 3.333 0 40 JGAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12584650 MNKKKSKTFMKKFA-UHFFFAOYSA-N 456.549 3.252 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC)c(OC)c2)NC(=O)N[C@H]1c1ccc(C)o1 12737224 VTOCBTMYMIOLTF-SRLUVNLFSA-N 484.505 3.423 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12852936 OMUOLMXWNNUWFD-JOCHJYFZSA-N 473.982 3.137 0 40 JGAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1 13008736 BEYYIFVZSYPVSU-NRFANRHFSA-N 482.606 3.491 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)CC(=O)Nc2ccc(OC)cc2)nc1 13016018 QKZBZTZMGQOXHD-UHFFFAOYSA-N 454.552 3.380 0 40 JGAB C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13041157 YBFYWUFUPHOULM-GFCCVEGCSA-N 461.893 3.091 0 40 JGAB CN(c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 13584803 FWGYGNYKVQATLW-UHFFFAOYSA-N 479.602 3.235 0 40 JGAB CCc1ccccc1NC(=O)CSc1nnc(Cc2c(C)nc3ccc(C)cn3c2=O)n1C 15859200 SJQODUCJPOEOSC-UHFFFAOYSA-N 462.579 3.324 0 40 JGAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 16033792 IXAFMVQQJFKYBX-IMBSWCNGSA-N 485.515 3.316 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1cc(Cl)c2c(c1)OCCCO2 17529417 SEHORSPWEWGINX-UHFFFAOYSA-N 495.981 3.198 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)COc3ccccc32)sc(C)c1CC 17989090 KZJCIYXWYOFTBW-UHFFFAOYSA-N 474.535 3.093 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 19500701 YSWQHCQXQIVKLU-RNLGNXJRSA-N 494.544 3.068 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1C 20008937 CFZLMKDGHCPREY-FQEVSTJZSA-N 468.531 3.261 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1-n1cnnn1 20097899 DDOXMIAGGKLWRF-UHFFFAOYSA-N 474.590 3.067 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)C1 22790259 GLQQZFVSLMBNRH-UNVFRBQDSA-N 486.657 3.215 0 40 JGAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 23408789 HSXDRKNRSFJPIW-UHFFFAOYSA-N 464.463 3.441 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 23817622 XJYMJMGKIXRAKX-JOCHJYFZSA-N 455.986 3.341 0 40 JGAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 24137622 INYDGMVEIYOIAY-UHFFFAOYSA-N 487.361 3.304 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)c1 26392262 GVQVVOJXUGXISV-KSFYIVLOSA-N 474.579 3.327 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCN(C)CC4)cc3c2)cc1OC 28208990 XCZRRYOLJIJLKI-UHFFFAOYSA-N 489.619 3.131 0 40 JGAB CCC(CC)[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 32916479 CNWDKWQLAWZOHP-JOCHJYFZSA-N 466.625 3.163 0 40 JGAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)ncc2S1(=O)=O 33039618 LGVGSGMNXFZSQL-UHFFFAOYSA-N 484.559 3.190 0 40 JGAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35351336 DXRCBHZKIVYCHB-UHFFFAOYSA-N 494.642 3.414 0 40 JGAB COc1ccc(CN(C[C@@H]2CCCO2)C(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1 35673213 AXJCZGNWYNDVCX-NRFANRHFSA-N 457.548 3.017 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1 40287434 MOTMUJBBHNZUPY-CQSZACIVSA-N 454.284 3.341 0 40 JGAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 41077597 MHSBWPNJBAISAN-UHFFFAOYSA-N 464.526 3.307 0 40 JGAB COC(=O)c1cc(CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)oc1C 58006143 GQUUBJCSYAOUHN-UHFFFAOYSA-N 472.519 3.138 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2c1ccc(F)cc1 66089718 WKOWTOYDTCGHNO-INIZCTEOSA-N 472.494 3.439 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)C2)cc1 70005897 CBRMPYNBUJFKJL-RTBURBONSA-N 490.025 3.218 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 222390715 KQJAIKKFFGXAPL-SFHVURJKSA-N 480.030 3.358 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1 222549205 SLQMLEGFOBKBCQ-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222868748 DMGJPAYAYCTMAI-SFHVURJKSA-N 477.602 3.000 0 40 JGAB CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)s1 223245346 YJXSHISHLBADJK-UHFFFAOYSA-N 492.604 3.255 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 223998611 OZWIUPQYXALERS-UHFFFAOYSA-N 469.401 3.336 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224261527 WRWJSSXIYIIVRF-NRFANRHFSA-N 480.030 3.212 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224804046 XCRCMTGOPXSRKX-SFHVURJKSA-N 480.030 3.212 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCOCC1 224921726 KULRUPURCWAKKD-UHFFFAOYSA-N 461.609 3.282 0 40 JGAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260808538 STGSAPALSWQWTB-LJQANCHMSA-N 489.638 3.102 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC)S(C)(=O)=O 260864229 ZOWPURFCHWSBQT-LJQANCHMSA-N 496.029 3.058 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)cc1OC 408553919 RQFBQLHZJDHDKB-MRXNPFEDSA-N 452.960 3.074 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 408624620 QXRFMIBOAZQEEJ-GOSISDBHSA-N 480.030 3.371 0 40 JGAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cccc(OCC(=O)O)c3)C(=O)O)o2)c1 408632427 IUXBRIHQXCKJSA-IDUWFGFVSA-N 458.448 3.435 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 408652305 CFCFYMCTZPAUNF-NBAFEDJBSA-N 480.520 3.369 0 40 JGAB CCOC(=O)N1CCN(C(=S)Oc2ccc(C(=O)Nc3ccc4nccnc4c3)cc2)CC1 408977524 WJXGVSITOSKFHF-UHFFFAOYSA-N 465.535 3.320 0 40 JGAB CCOc1cc(CN(C)C[C@H](O)Cn2ccc3ccccc32)ccc1OCCN1CCOCC1 585271609 GGZWVRCLXCEVDQ-DEOSSOPVSA-N 467.610 3.244 0 40 JGAB Cc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2=O)s1 1615608610 UFZWEBZBITUXPQ-ZDLHHZCTSA-N 486.703 3.445 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc4c5c(c(=O)oc4c3)CCC5)sc2c1 2618769 LIDVNLJKOLDZIA-UHFFFAOYSA-N 470.528 3.312 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N[C@H]1CCCc2ccccc21 2654718 HIDPDAXZVGCBRG-QFIPXVFZSA-N 468.531 3.109 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3254843 NLIHVWZGTGPSAL-UHFFFAOYSA-N 494.451 3.287 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 3404076 LIIOVRYMZDBNQN-UHFFFAOYSA-N 471.362 3.439 0 40 JGAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 8776173 NPZASHSWWNKFSW-NDEPHWFRSA-N 485.540 3.106 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C 9130290 GLMTYBAYKXODMJ-UHFFFAOYSA-N 496.541 3.306 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 9183483 LCOLREGGAXYJLO-YJADQXIJSA-N 490.581 3.318 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC[C@H]3c3cccs3)CC2)cc1 9218180 TTZSVMASQPKJQL-FQEVSTJZSA-N 475.636 3.033 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cncn3-c3ccc(F)cc3)cc2)C[C@@H](C)O1 9223280 MXFYKTUFXFUQBA-HZPDHXFCSA-N 458.515 3.062 0 40 JGAB O=C(Cn1[nH]c(=O)ccc1=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 9253502 SCDMXLIJBCPEJY-CYBMUJFWSA-N 481.361 3.179 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)N2CCc3ccccc32)n1C 9328075 PTYUGTCPVIVDGY-JOCHJYFZSA-N 493.589 3.352 0 40 JGAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9467701 HXJHFGKJTJDYJQ-OALUTQOASA-N 466.003 3.010 0 40 JGAB Cc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)cc1Cl 9517834 IUFSRAIWRPIDFN-UHFFFAOYSA-N 478.818 3.476 0 40 JGAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N4CCN(c5ncccn5)CC4)ccc3c2=O)cc1 9575402 FIHLNFHKBNIQLL-UHFFFAOYSA-N 486.528 3.295 0 40 JGAB biogenic COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCO[C@@H](C)C3)ccc2C)cc1Cl 9584161 QVKNHAYMUFOHOM-AWEZNQCLSA-N 468.959 3.327 0 40 JGAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1c(F)cc(F)c(Cl)c1F 9613006 NNNDDEOWVBHWAI-UHFFFAOYSA-N 454.879 3.343 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1 9613050 CYDKQOFDZZXCMC-UHFFFAOYSA-N 467.334 3.014 0 40 JGAB COc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)cc1S(=O)(=O)N1CCOCC1 9633437 VQKIATQQLNCCFH-UHFFFAOYSA-N 479.605 3.082 0 40 JGAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9727810 FOYRZOCLHDOYBN-GOSISDBHSA-N 458.536 3.438 0 40 JGAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1 9746563 OJAVSZPHJPFVQI-INIZCTEOSA-N 455.989 3.090 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCc1ccc(Cl)cc1 9749652 ULLFGKFOCITZIV-HXUWFJFHSA-N 496.004 3.153 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1ccc(F)cc1F 9749780 XOXHITREBKTLOF-QGZVFWFLSA-N 483.512 3.101 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9987451 XXKYVVSIQZFDLS-LBPRGKRZSA-N 479.407 3.160 0 40 JGAB COc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1Br 11451462 SBGDWBDKTKBNNY-UHFFFAOYSA-N 459.387 3.102 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1 11665807 VLMJPFMFYPMAQS-UHFFFAOYSA-N 463.929 3.143 0 40 JGAB COc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)NC(C)(C)C 11836796 CVPLEHZDJZTZBV-UHFFFAOYSA-N 463.487 3.318 0 40 JGAB O=C(c1cc(N2CCCCS2(=O)=O)ccc1Cl)N1CCN(c2ccccc2F)CC1 12195558 VSHQEGZFMXOCGU-UHFFFAOYSA-N 451.951 3.372 0 40 JGAB COc1ccc([C@H]2N(C(=O)CN3CCCCC3)CCCN2S(=O)(=O)c2ccccc2)cc1 12420638 UAILQVHBQUMCKG-DEOSSOPVSA-N 457.596 3.103 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F 12701421 YQOKZFJYIQVYFU-OAHLLOKOSA-N 454.481 3.099 0 40 JGAB CN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(F)cc1 12983474 FUHHKKIDHCYWIE-UHFFFAOYSA-N 458.467 3.397 0 40 JGAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1 13031876 MGMQXDWJJHBNOS-VQTJNVASSA-N 455.624 3.484 0 40 JGAB CC(C)c1ccc([C@@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 13638178 FRGWYWGBJSBWCH-RUZDIDTESA-N 473.625 3.425 0 40 JGAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(I)c2)c1 13670333 UNYFWTADQXOFDH-UHFFFAOYSA-N 461.277 3.277 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1nc(N)nc(Nc2ccc(F)cc2)n1 14926624 UMIURYQPQBSQOP-SFHVURJKSA-N 482.516 3.016 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 15248601 ZWBNQRPKHKATAK-UHFFFAOYSA-N 494.522 3.223 0 40 JGAB C[C@]1(NC(=O)c2ccccc2SCC(=O)Nc2ccccc2OC(F)F)CCS(=O)(=O)C1 16044530 PTYGOOSAXQDXJQ-NRFANRHFSA-N 484.546 3.326 0 40 JGAB COc1ccccc1CNC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16845526 RDSSNDAEBHOICR-UHFFFAOYSA-N 471.604 3.198 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc4nsnc34)cc2)C1 19077601 YOEZLFIWBQJALY-GJZGRUSLSA-N 488.591 3.153 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N([C@@H](C)C(=O)NC2CCCCC2)C(C)(C)C)cc1 20097825 JBDCQOUPPHYZOE-HYHKQLJDSA-N 463.644 3.147 0 40 JGAB CCOC(=O)N1CCN(c2nc(C)c3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1 20671327 UJSONTFLIPHOBN-MRXNPFEDSA-N 484.553 3.002 0 40 JGAB Cc1ccc(S(=O)(=O)CC(=O)N(CCN2CCOCC2)c2nc3c(C)cccc3s2)cc1 20742638 VIPREKIMCVFLJL-UHFFFAOYSA-N 473.620 3.052 0 40 JGAB CCc1nn2c(=O)cc(CSc3nc4sc5c(c4c(=O)n3CCCOC)CCC5)nc2s1 21604094 YNZUEALNRXVNJN-UHFFFAOYSA-N 489.648 3.302 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 22225994 OWWQOEQLSWBMSV-UPVQGACJSA-N 450.583 3.429 0 40 JGAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 22231450 RPXVBEQYSZKIDG-UHFFFAOYSA-N 484.574 3.365 0 40 JGAB COc1cc(C(=O)NC2CCCC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254296 FEGOVMQJBJEHMC-UHFFFAOYSA-N 450.532 3.482 0 40 JGAB O=C(CN1CCN(Cc2cccs2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 22799204 GDVUPEXUSALTKR-UHFFFAOYSA-N 468.545 3.360 0 40 JGAB C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCN(C(=O)[C@@H]5COc6ccccc6O5)CC4)[nH]c(=O)c23)C1 23882037 WCSVZQKYXRBFAU-QINHECLXSA-N 494.617 3.155 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 24808537 DQHGGFHRZQYQOZ-FQEVSTJZSA-N 496.555 3.301 0 40 JGAB Cc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)o2)cc1 25243909 DVPAGCVDTDYHNF-UHFFFAOYSA-N 464.551 3.434 0 40 JGAB CC(C)c1ccc(-n2cnnc2SCC(=O)NCc2ccc(N3CCOCC3)nc2)cc1 26690973 GQBWGMJNQOMKNX-UHFFFAOYSA-N 452.584 3.031 0 40 JGAB O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 30013647 MHOZCSUZAACBMY-DEOSSOPVSA-N 471.557 3.126 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 35485297 GBNJXBXOVNYGKL-SVBPBHIXSA-N 482.584 3.235 0 40 JGAB biogenic C[C@]1(c2ccc(OC(F)(F)F)cc2)NC(=O)N(CC(=O)NCc2ccc(Cl)cc2)C1=O 58246320 VRDBETKJEOZOQB-LJQANCHMSA-N 455.820 3.322 0 40 JGAB O=C([C@@H]1CCCCN1C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCOCC1 65585088 QNLLQUNPWZBABR-NRFANRHFSA-N 469.607 3.105 0 40 JGAB CCn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337295 FDLWHYYICCGQFE-UHFFFAOYSA-N 480.034 3.084 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 67689491 ROYGSTCOZSBJOJ-UHFFFAOYSA-N 477.904 3.290 0 40 JGAB O=C(COC(=O)COc1ccc(I)cc1)NCc1ccccc1Cl 72330977 NQHYKZOHLVZHPH-UHFFFAOYSA-N 459.667 3.183 0 40 JGAB CCCCOc1ccccc1-c1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)[nH]n1 72331271 BTGQNZHYNZIPCF-UHFFFAOYSA-N 460.534 3.309 0 40 JGAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1 95479964 HELQKVVVNVFZML-ZMTJCJBESA-N 450.974 3.358 0 40 JGAB COc1ccc(CN2[C@@]3(CCN(C(=O)NC4CCCC4)C3)c3ccccc3S2(=O)=O)cc1 96143231 JBSFMXUGJLVSJM-XMMPIXPASA-N 455.580 3.453 0 40 JGAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 100495400 LATYBXPBZAZIGI-HZPDHXFCSA-N 466.538 3.051 0 40 JGAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 101076225 GJAWLCAGMHNJPS-YRXWBPOGSA-N 450.292 3.046 0 40 JGAB C[C@H](NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 104749604 WWGWWKHGZCYRTF-STHPQGGCSA-N 483.030 3.225 0 40 JGAB CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC 106758748 WZCBNGGEVZSYSB-JYRVWZFOSA-N 491.303 3.298 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222450245 WHUHRTXIWCDLDP-HXUWFJFHSA-N 497.592 3.493 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222482910 NFGIPFMOKOOMTL-QFIPXVFZSA-N 477.602 3.232 0 40 JGAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1OC 222885116 FKISTIKKJUMVJG-UWJYYQICSA-N 458.530 3.098 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223059986 JTMJBKQHQWUHGX-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223109117 ZRWSMRHYSSTGEX-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223674651 GAWPHPDNNAFYOK-YADHBBJMSA-N 464.547 3.195 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224370360 YSSLWSKXJPGTMG-OAQYLSRUSA-N 477.602 3.152 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)s2)cc1 225330146 DYEZBCQEJNJJOV-CQSZACIVSA-N 464.594 3.315 0 40 JGAB Cc1n[nH]c(SCCNC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)n1 225985700 MDKLZDKMFHWDNU-UHFFFAOYSA-N 480.015 3.043 0 40 JGAB CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 245230113 LTICWNYPCZIWQP-JNJGMWOVSA-N 497.611 3.230 0 40 JGAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)C[C@H]3C[C@@H]21 257206229 BCNASGHFCFEOKZ-WTGOJFTASA-N 494.588 3.440 0 40 JGAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3cnn(C)c3)C2)ccc1Cl 257313101 URBCXRQTVSXEDU-DEOSSOPVSA-N 461.006 3.292 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261048462 ZRKGPIPJRQSPCZ-OALUTQOASA-N 477.602 3.232 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl 408594212 PBXHODMWQGALAP-HNNXBMFYSA-N 486.421 3.326 0 40 JGAB COc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408597533 XHZNPSNPVFUINY-UHFFFAOYSA-N 452.960 3.483 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1C 408650541 BMFBHXFVBOSHSG-LJQANCHMSA-N 452.507 3.403 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408657992 KLRAEJWHQAFXFW-VRIGVRMUSA-N 498.576 3.181 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@H]2c2ccc(Cl)cc2)cc1 409057206 JVPDEJLLLHMDFL-WAUWHALJSA-O 464.929 3.373 0 40 JGAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 409144050 XIRJIAHFTYKVSY-ITKAJJHTSA-N 487.814 3.014 0 40 JGAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409249165 JRPAMWKSEMYIPI-BRFSQIRFSA-N 453.495 3.413 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[C@H]1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O 584578418 FAYBZSOZQDRROT-WIQPIVSASA-N 497.588 3.231 0 40 JGAB COCC(=O)N1CCN([C@H]2CC[C@H](C(C)(C)C)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585284902 ANJMXVXXMNCHEF-HMHJJOSWSA-N 468.585 3.470 0 40 JGAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccnn3C)Cc3ccccc31)N2Cc1ccncc1 643577255 CALRVUZNMWNEEG-RPWUZVMVSA-N 472.593 3.247 0 40 JGAB O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1565525062 ZHUFLBMKNXBYHA-UHFFFAOYSA-N 493.629 3.371 0 40 JGAB O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1 1614701965 LOVLAKYYQIUAQX-UHFFFAOYSA-N 454.943 3.234 0 40 JGAB O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1 3337110 WQENTKXZWGTRHB-XMMPIXPASA-N 496.560 3.364 0 40 JGAB O=C(CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1)Nc1nccs1 3632651 LXGUYYZAPIZFEV-UHFFFAOYSA-N 458.500 3.117 0 40 JGAB COc1ccc(CN(CC(=O)Nc2ccc(OC)cc2)C(=O)Cn2nnc3ccccc32)cc1 3772769 ZHEDFEAYGWGSSI-UHFFFAOYSA-N 459.506 3.116 0 40 JGAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(OC)c1 6631798 KKBYPUGSNKHWSV-FQEVSTJZSA-N 466.542 3.121 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 8451821 FQMBLAIFOYBASD-XOYGFPHKSA-N 478.570 3.291 0 40 JGAB CN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 8684910 VFIHQUFBHPPUON-OAHLLOKOSA-N 472.950 3.358 0 40 JGAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)CC1 8810724 YFDGHCUZKQVSFZ-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8934849 AWEGKLZJGIIUBV-UHFFFAOYSA-N 452.960 3.467 0 40 JGAB O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 8985249 QZLULRMMTUHZSB-UHFFFAOYSA-N 450.322 3.455 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(OC)ccc2n3C)cc1 9153814 DKFKPZJXOMQTPO-UHFFFAOYSA-N 498.539 3.359 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9410771 CZWHHJHDOROREI-UHFFFAOYSA-N 465.000 3.104 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9481255 ZBVSQACOAMEHSH-UHFFFAOYSA-N 469.592 3.435 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)c(=O)c23)s1 9537271 OBKOIKFEUVECKE-UHFFFAOYSA-N 468.560 3.073 0 40 JGAB COc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OCC(=O)N1CCOCC1 9547050 SKYNIJGPECZVRS-VWLOTQADSA-N 477.517 3.293 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9664120 MQJOLHLDAFIWRS-UHFFFAOYSA-N 471.469 3.358 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)CC2)cc1 9676979 TXIJRUBOHOVXIA-HNNXBMFYSA-N 452.960 3.085 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1C 9713559 QLSGYAZKQUSMRD-HXUWFJFHSA-N 470.620 3.289 0 40 JGAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9812974 WLMUTJYNFWZZRJ-CYBMUJFWSA-N 490.628 3.500 0 40 JGAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1OC 10041247 ONXAHCPQNFCDFV-VZUCSPMQSA-N 485.541 3.032 0 40 JGAB COc1cccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)c1 10232744 XBMDDGYMJKHRQU-KRWDZBQOSA-N 452.272 3.302 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)c(OC)c1 10585821 IVSVMZUGIUCJKY-UHFFFAOYSA-N 472.563 3.182 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)N[C@H](C)c1ccccc1 10602985 YKFSVSVOYBZGIY-SJORKVTESA-N 456.520 3.181 0 40 JGAB O=C(Nc1nnc(CSc2ccccc2)o1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 10766176 KZVNSNDPIPHCTH-AWEZNQCLSA-N 464.594 3.463 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)CC2=O)c(OC)c1 11418834 FHMAOYRRKJWLFZ-CQSZACIVSA-N 457.914 3.476 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](C(=O)c2ccc(F)cc2)n2cc(Cl)ccc2=O)cc1OC 12468619 XWGWRZVWNVRXDS-JOCHJYFZSA-N 472.900 3.441 0 40 JGAB CCN(C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[C@H]1CCS(=O)(=O)C1 12548681 XVXKEVBVINSGJM-HNNXBMFYSA-N 491.418 3.443 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 12691491 DGQYURJHFJLFJS-QFIPXVFZSA-N 482.606 3.219 0 40 JGAB COc1cc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc(OC)c1OC 12852868 WEVIXCQIFAAREA-UHFFFAOYSA-N 480.447 3.024 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cc1S(=O)(=O)N1CCCCC1 12935003 GPJKMHFIAJFVGP-IBGZPJMESA-N 450.944 3.465 0 40 JGAB O=C(N[C@@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12978023 ZOFGRDWHSJLEME-GOSISDBHSA-N 452.985 3.328 0 40 JGAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 13115646 PLGDLLVWPJPIED-UHFFFAOYSA-N 495.557 3.380 0 40 JGAB O=C(CSc1nc(Nc2ccccc2Cl)c2ccccc2n1)N[C@H]1CCS(=O)(=O)C1 13127571 MGLNIVPSYVDLOE-ZDUSSCGKSA-N 462.984 3.422 0 40 JGAB O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)Nc1cccc(Cl)c1 13683508 OERHYOUBBJGTQU-MOPGFXCFSA-N 464.012 3.092 0 40 JGAB CC1CCN(C(=O)CSc2nnc3n2-c2sc4c(c2-c2ncnn2-3)C[C@@H](C)CC4)CC1 13805434 SSSDOBYHXZRZID-ZDUSSCGKSA-N 455.613 3.365 0 40 JGAB COC(=O)c1ccc(OC[C@H](O)Cn2c(CNC(=O)c3ccccc3)nc3ccccc32)cc1 14289436 PJQVGMHQKVQXJM-HXUWFJFHSA-N 459.502 3.193 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)ccc1Cl 14361416 HXKYHPSIQQQGIF-UHFFFAOYSA-N 463.943 3.186 0 40 JGAB CCN1CCc2nc3ccccc3c(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c2C1 15313259 UVUGJSYBRPGUFH-UHFFFAOYSA-N 452.580 3.424 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(F)cc1 15648615 JHXVYSOGDFHZAF-GOSISDBHSA-N 475.586 3.328 0 40 JGAB CSc1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1 16684632 JCAWTPXKGCNWHP-UHFFFAOYSA-N 452.985 3.411 0 40 JGAB O=C(NCCc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 17112677 MLBSGEWGKOINGP-UHFFFAOYSA-N 460.358 3.391 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCc1ccc(Cl)cc1 19077494 DRIXGVIMMRDROB-KRWDZBQOSA-N 452.989 3.007 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC 20018686 LFTLICASPYLMHB-OAHLLOKOSA-N 480.558 3.130 0 40 JGAB COc1ccc(F)cc1COC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 21441869 HKMGTIHXLOBPRA-KRWDZBQOSA-N 473.526 3.481 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 22357505 PWYIVJQHZLPYTH-OAHLLOKOSA-N 473.555 3.129 0 40 JGAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 22527659 BNFOWNAEDRIALH-LCMVAZINSA-N 451.526 3.493 0 40 JGAB CCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc(C)nc21 22705864 GXJPOIQQTXPSKX-UHFFFAOYSA-N 469.611 3.303 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)NC(=O)N[C@@H]1c1ccccc1 23866058 XXPHNHBDKARDLZ-WSCWJOSJSA-N 491.544 3.011 0 40 JGAB CCN(CC(=O)Nc1ccc(OC)cc1)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 23968736 IAZWYEWGSRBLNK-UHFFFAOYSA-N 481.622 3.486 0 40 JGAB O=C(Cn1nnc2ccccc2c1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26404801 CGTGAXMUEIERFR-UHFFFAOYSA-N 453.546 3.371 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cn4cncn4)cc3)cc2)C1 32809139 GVBSSEGHCCQJCP-ROUUACIJSA-N 453.568 3.245 0 40 JGAB CC(=O)N[C@H](CC(=O)OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1Cl 32929438 UUSGSRPIECVQDA-QGZVFWFLSA-N 478.730 3.421 0 40 JGAB CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1 33341418 DTDZLJHKVNTQGZ-SFHVURJKSA-N 478.876 3.126 0 40 JGAB in-vitro COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Cl)nc3)C2=O)cc(OC)c1OC 33881165 AVIAMKBCRDQKDQ-MHWRWJLKSA-N 477.926 3.227 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(OC)c1O 34720647 AKWYXJXKANYLBZ-FRKPEAEDSA-N 450.419 3.363 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC 36222699 DRKDCOUMTGAAKG-IGKWTDBASA-N 466.578 3.046 0 40 JGAB in-vitro CCOC(=O)C1=C(CN2CCCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318519 PMKFPPKNWGAWSW-NRFANRHFSA-N 472.586 3.109 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 70014103 YSQMBMNELMZUCX-BJKOFHAPSA-N 483.572 3.438 0 40 JGAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(Cl)c2)c1 70461134 MYVARLAZZIVROK-UHFFFAOYSA-N 451.976 3.056 0 40 JGAB COc1ccc(C(=O)COc2coc(CN3CCN(c4ccc(F)cc4)CC3)cc2=O)cc1 79487810 XPSIHFBIEOJMSO-UHFFFAOYSA-N 452.482 3.371 0 40 JGAB COc1ccccc1N1C(=O)[C@@H]2C(C(=O)Nc3ccccc3)=NN(c3ccccc3OC)[C@H]2C1=O 100947131 MMGRKZZHYXNAEZ-FYYLOGMGSA-N 470.485 3.077 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(F)cccc2Cl)cc1OC 223066265 QIJGJAUBZWMFLM-UHFFFAOYSA-N 491.006 3.166 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cccc(Br)c1 223639713 GINYXRNSAXUGRU-UHFFFAOYSA-N 461.765 3.064 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223788696 ZFVQPNJNCCRTGZ-INIZCTEOSA-N 483.993 3.107 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224186978 AYGZIMBPGLKRJB-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323748 NBCPCALAQBSDBK-JOCHJYFZSA-N 460.596 3.441 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224644938 UGQMAUHKEAXILJ-QGZVFWFLSA-N 499.555 3.415 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225111136 JLRXNOWNRQTMNA-RTBURBONSA-N 477.602 3.232 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCOCc2ccccc2)cc1OC 225147736 LAHUPJDKDZBNSB-PGMHBOJBSA-N 450.491 3.401 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225391367 ASEKQGIDGSWQKD-VQTJNVASSA-N 489.638 3.102 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(N2CCCC2=O)cc1 225765401 MQEPVKQHYHNEGK-UHFFFAOYSA-N 471.579 3.178 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCNc1ccnc2cc(Cl)ccc12 226066406 QLKRUIRKYMARPI-UHFFFAOYSA-N 497.404 3.399 0 40 JGAB CC1(C)CC2(CCN(CC(=O)Nc3nc4ccc(Cl)cc4s3)CC2)CN1S(C)(=O)=O 257222915 DVDLKPUHSYVWTR-UHFFFAOYSA-N 471.048 3.414 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc(C)c(C)c1)S(C)(=O)=O 260853402 XZUNDAPRIWPRFB-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1 260892432 YVEFHKJLMHEWJM-LJQANCHMSA-N 459.612 3.152 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1C 408615792 SHMJBVDLZQTOIK-IBGZPJMESA-N 480.590 3.422 0 40 JGAB CCOc1cccc2c1OCCOCCN(C(=O)c1ccnn1C(C)C)C[C@@H]1CCCN1C2 643567253 APPCSZVBNBFRDE-NRFANRHFSA-N 456.587 3.379 0 40 JGAB COc1ncccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574970 GIMSPSBIEWRBKU-UHFFFAOYSA-N 467.566 3.010 0 40 JGAB CC(C)N1CCOCCOc2ccc(C(=O)N3CCC[C@@H]3CO)cc2Cc2cccc(c2)C1 643579959 MOEHQFWCDXHILU-RUZDIDTESA-N 452.595 3.494 0 40 JGAB Cc1ccc(S(=O)(=O)Oc2ccc(Oc3nc(NC(C)C)nc(NC(C)C)n3)nn2)cc1 1813455 NHXONJRESQJRNC-UHFFFAOYSA-N 459.532 3.171 0 40 JGAB CCc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2oc1=O 2160798 UMWPWFHKTYSDDP-NRFANRHFSA-N 478.501 3.350 0 40 JGAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 2640996 BOORHIDATCVXNE-UHFFFAOYSA-N 484.628 3.457 0 40 JGAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2 2691436 FAQHSGRPQMOTLM-UHFFFAOYSA-N 494.500 3.383 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1c(Cl)cc(Cl)cc1Cl 3295579 DRRXLAGREKDRDF-RYUDHWBXSA-N 459.713 3.470 0 40 JGAB CCCn1c(N)c(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(=O)[nH]c1=O 3347606 ITRBUNYOAYEVFC-UHFFFAOYSA-N 453.549 3.176 0 40 JGAB COc1cc(OC)c([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)cc1OC 4574595 TUWBVZRXSHIKPP-IBGZPJMESA-N 455.902 3.399 0 40 JGAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6410238 XLGJJELQTJBYBE-UHFFFAOYSA-N 453.564 3.397 0 40 JGAB COc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c1 8684762 ARJQUEFVVKMABX-OAQYLSRUSA-N 474.542 3.371 0 40 JGAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8719670 HHXCNQPTWOUZPK-GFCCVEGCSA-N 461.975 3.227 0 40 JGAB O=C(NCc1ccccc1Cl)[C@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 8879573 JNOYLDRSKATPIE-ICLZECGLSA-N 461.949 3.462 0 40 JGAB COc1ccc2c(C)c(CC(=O)N[C@@H](CC(=O)O)c3ccc(OC)c(OC)c3)c(=O)oc2c1 8879880 PQVKRQWJEPDQRW-SFHVURJKSA-N 455.463 3.002 0 40 JGAB biogenic O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCC(=O)c1ccc2c(c1)OCCO2 9119644 FEAYEPZECJTFTQ-UHFFFAOYSA-N 459.454 3.413 0 40 JGAB COc1cc(C)ccc1OCC(=O)NC1CCC(NC(=O)COc2ccc(C)cc2OC)CC1 9128943 BPOAOVZLZZJLOG-UHFFFAOYSA-N 470.566 3.322 0 40 JGAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9174227 NHKBTRDCSFNSDL-UHFFFAOYSA-N 456.564 3.376 0 40 JGAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCc3ccccc3C2)n1C 9263139 PYKSYEBUEAIETG-OAHLLOKOSA-N 453.543 3.122 0 40 JGAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 9335865 ZDUCLNVWHVKUEU-MRXNPFEDSA-N 477.970 3.176 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C)n2N)c1 9390387 FAQUYFINSGCFSY-MRXNPFEDSA-N 488.639 3.117 0 40 JGAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9546787 XNXRGLUGFGRCBZ-HIFRSBDPSA-N 454.643 3.248 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)ccc21 9615230 YQLCQOTUERCBGZ-UHFFFAOYSA-N 484.965 3.364 0 40 JGAB CC(C)(C)C1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)CC1 9671032 WMZQGVVPERDBPU-UHFFFAOYSA-N 493.670 3.335 0 40 JGAB O=C(Nc1ccc(Br)cc1F)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9882791 ICLSTYXTXHEHEQ-UHFFFAOYSA-N 466.332 3.388 0 40 JGAB CC[C@@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2)[C@@H]1CCS(=O)(=O)C1 9948923 DAIZQDPSJMNIQJ-IAGOWNOFSA-N 458.580 3.085 0 40 JGAB CC(C)C(=O)Nc1sc2c(c1C(=O)OCc1nnc3n(C)c(=O)c4ccccc4n13)CCC2 9958862 SRCNUKDXQNGMPN-UHFFFAOYSA-N 465.535 3.083 0 40 JGAB COc1ccccc1[C@@H]1c2c(-c3ccc(Br)cc3)nnc(O)c2Nc2nnnn21 10232745 PNARGYSLOLWSOF-QGZVFWFLSA-N 452.272 3.302 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1 10421960 AQHNLKQWTZBERE-IBGZPJMESA-N 498.609 3.316 0 40 JGAB CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC)[C@H]1CCS(=O)(=O)C1 11064340 QVZSZSQPVOBHPP-INIZCTEOSA-N 457.021 3.136 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccncc3)c12 11696251 XXAIEDTVVMLOAE-MRXNPFEDSA-N 467.576 3.153 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n3nc(-c4cccnc4)nc3c3c4c(sc32)CCC4)cc1 12409369 GRRHUISVJKKLSW-UHFFFAOYSA-N 472.530 3.304 0 40 JGAB CC[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1cc(C)on1 12515571 DSMWQWZVBZLGDB-MRXNPFEDSA-N 460.512 3.038 0 40 JGAB CCc1ccc(Nc2nnc(SCC(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)s2)cc1 12534785 WCDFNLHHJPXEOZ-CYBMUJFWSA-N 477.637 3.461 0 40 JGAB Cc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1S(=O)(=O)N1CCCCC1 12566503 FAMINQHAAKOQKM-UHFFFAOYSA-N 499.614 3.470 0 40 JGAB CN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1nc2ccccc2c(=O)[nH]1 12763941 VVNIBCQJEVBZFW-UHFFFAOYSA-N 481.600 3.289 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Br)cc1 12798658 POMCLXAUGCYNKT-UHFFFAOYSA-N 483.384 3.050 0 40 JGAB O=C(CCc1ncc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12801394 ZNLQEGQKOUMUQX-UHFFFAOYSA-N 461.490 3.086 0 40 JGAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)NCc1ccc2c(c1)OCO2 12880404 WMUKYFRKIMZYOS-UKRRQHHQSA-N 478.423 3.035 0 40 JGAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12936943 MWXLSOLNJCMOSO-MRXNPFEDSA-N 468.406 3.438 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCCC1 13115182 UKTUPMXKZBQSGR-QHCPKHFHSA-N 483.590 3.334 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13508827 WTGAYDWXWZDRRT-AREMUKBSSA-N 485.544 3.171 0 40 JGAB CCN(CC)CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 14246430 CRUIIKFHESZWDC-WOJBJXKFSA-N 489.638 3.457 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 15133199 IOJAZGWGQNLXCE-HOTGVXAUSA-N 450.532 3.121 0 40 JGAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c1C 18355308 NLBGLFOUQHAFQP-DSYAXSJVSA-N 473.570 3.475 0 40 JGAB Cc1cc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(F)c(C)c2)ccc1F 19797352 XIQKVMDUOALIBB-NRFANRHFSA-N 466.531 3.470 0 40 JGAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 20024952 GRRCBHLLAYJFCF-INIZCTEOSA-N 462.568 3.378 0 40 JGAB COc1ccc(OCCN(C)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1 20634806 KFJPWTHNZPVRHI-NRFANRHFSA-N 462.344 3.193 0 40 JGAB Cc1sc2nc(CN3CCN(CC(=O)N4CCC(Cc5ccccc5)CC4)CC3)[nH]c(=O)c2c1C 22246905 FVIMTRCMQDOWFQ-UHFFFAOYSA-N 493.677 3.200 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nc2cc(S(N)(=O)=O)ccc21 22311039 JSQMPOUDLGZYAB-UHFFFAOYSA-N 473.580 3.383 0 40 JGAB CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4ccc(F)cc4)c(=O)n3c2c1 23126048 DGHIOAVCKUBTFR-UHFFFAOYSA-N 499.546 3.432 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1 32922222 YXJBOABSSQDPRI-CVEARBPZSA-N 451.951 3.455 0 40 JGAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(F)c4)c3N)c(C)o2)c1OC 33291711 SMKVTRXPSJSPLC-UHFFFAOYSA-N 452.446 3.281 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1 33735140 OIZPMAKYOAICOW-CQSZACIVSA-N 455.540 3.054 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2c[nH]c3ccccc23)cc1 35380090 KPLFULHPZQPJQU-QHCPKHFHSA-N 486.572 3.476 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(c3nccc(C(F)(F)F)n3)C2)C1 40149423 YIKKBSSGAVQTIN-CABCVRRESA-N 457.497 3.228 0 40 JGAB COc1ccc(N(CCCC(=O)NCc2ccc(-n3ccnc3)cc2)S(C)(=O)=O)cc1Cl 44949258 RLMYCGORZCFONJ-UHFFFAOYSA-N 476.986 3.397 0 40 JGAB COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)c3cccs3)cc2)cc1 67896353 ZMEJSRAPUUNHNL-NFBKMPQASA-N 452.532 3.470 0 40 JGAB biogenic,in-vitro Cc1ccc(CN2CCCN(C(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)CC2)cc1 70038219 ULNAGKHDYXHLSP-UHFFFAOYSA-N 461.653 3.118 0 40 JGAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)sc(C)c1C 96402880 JPXBQLTVTVRGNQ-JBARHGHNSA-N 493.585 3.200 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1Cl 101169235 XDYAUXLPUVBBPG-SJORKVTESA-N 481.818 3.299 0 40 JGAB O=C1[C@H]2N=NN(Cc3nc(-c4ccccc4Br)no3)[C@H]2C(=O)N1c1ccc(F)cc1 101270986 TWVUHXSUIPSQPF-JKSUJKDBSA-N 471.246 3.132 0 40 JGAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1cc(C(F)(F)F)ccc1Cl 101388166 IDCSWVOQDAOJGU-CVEARBPZSA-N 469.782 3.430 0 40 JGAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)c(Cl)c2)C1 139083505 CQLHENDZJLLJJP-CMPLNLGQSA-N 450.326 3.378 0 40 JGAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)CCC2 223233471 BDDFGNSQHCYWCG-MRXNPFEDSA-N 462.015 3.256 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224172059 JNNOMGXRNBSWGT-HSZRJFAPSA-N 473.639 3.485 0 40 JGAB COc1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1 224710071 OCDOLJCWYAEQCR-UHFFFAOYSA-N 470.975 3.099 0 40 JGAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccccc1 224770731 RIMZIVPTJCAEIU-UHFFFAOYSA-N 454.504 3.497 0 40 JGAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1 257238334 HKLYUDMIMLCHSF-CVDCTZTESA-N 486.588 3.086 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3cccnc3Cl)C2)CC1 257272546 NCVDZKPLNDZBLN-RUZDIDTESA-N 471.001 3.201 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 260846313 LOZMQKXTDMKWGH-CYBMUJFWSA-N 461.367 3.352 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260863337 BTBSTPFZOYVYTH-LJQANCHMSA-N 477.602 3.090 0 40 JGAB C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260919987 FCLHMHRWPPZNNZ-STQMWFEESA-N 493.434 3.429 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)cc1 261093397 ULPGLHGWFDFFAO-GOSISDBHSA-N 477.602 3.087 0 40 JGAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)c(Cl)c1 408656755 OFTOUTFLHFECPP-NSHDSACASA-N 484.723 3.322 0 40 JGAB COc1ccc(OC)c(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c1 408663597 QAZHWQHYJJWYHV-UHFFFAOYSA-N 454.479 3.042 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1 409155652 LXROGLNSGUBCJT-HNNXBMFYSA-N 471.558 3.331 0 40 JGAB O=C(NCc1cccc(C(=O)NC[C@H]2CCCO2)c1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 517986754 MVDVIIWATBFUJW-RSXGOPAZSA-N 499.567 3.468 0 40 JGAB O=S1(=O)C[C@@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575423019 NJKLKSBDFCNFDC-XZOQPEGZSA-N 463.621 3.083 0 40 JGAB CCCc1cc(C(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)no1 643566222 ARXHRYDTKIFPEH-UHFFFAOYSA-N 450.495 3.421 0 40 JGAB CN(C)c1ccc(C(=S)N2CCN(C(=S)c3ccc(N4CCOCC4)cc3)CC2)cc1 2700472 XPNNNCYZXWXADO-UHFFFAOYSA-N 454.665 3.258 0 40 JGAB CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(C(=O)N(CC)CC)c1C 3496213 KZENEHHRYKBWDW-UHFFFAOYSA-N 475.596 3.489 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)ccc3c2=O)cc1 4766474 LFTGNKKGUWVUDL-HXUWFJFHSA-N 498.583 3.406 0 40 JGAB CCCn1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21 6153527 ZUBGGAUHUASAKF-UHFFFAOYSA-N 456.568 3.039 0 40 JGAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC1CCCCC1 6198450 LWDYHWNAKWSHCX-UHFFFAOYSA-N 458.628 3.260 0 40 JGAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 6198543 UYHGNUMNULQOPT-UHFFFAOYSA-N 482.606 3.094 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6481353 LPWAFZIMDYFTID-SFHVURJKSA-N 487.626 3.487 0 40 JGAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 8635144 KFUCSOKLNWDDET-BBATYDOGSA-N 476.293 3.406 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)NCC(=O)OC)nnc2-c2ccccc2Cl)cc1 8826406 VKALIKCWXJZRRU-UHFFFAOYSA-N 460.943 3.368 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 8968188 NIHOMLDGZJHVAY-IBGZPJMESA-N 483.564 3.152 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 8995043 ABFHJJFKOAFEMW-AREMUKBSSA-N 492.551 3.472 0 40 JGAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 9126145 IVTVENRSXBRAOW-UHFFFAOYSA-N 472.954 3.338 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)cc1 9210139 MFNGRFWOSXNVRR-NAVOZUGXSA-N 466.497 3.213 0 40 JGAB COC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O 9233597 KJUBHDPHIVWPDM-DNTJNYDQSA-N 493.497 3.218 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C 9396686 FDLPQIBBQVBDEZ-UHFFFAOYSA-N 486.623 3.091 0 40 JGAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c(OC)c1 9404173 MTUVXGIVHKFGEJ-UHFFFAOYSA-N 489.575 3.101 0 40 JGAB CCOc1c(Br)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 9664736 GHUJRIAILPZEDN-UHFFFAOYSA-N 499.383 3.130 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cc(C)ccc2C)cc1 9745793 CEMKVOZHVSFDJN-LJQANCHMSA-N 473.595 3.000 0 40 JGAB CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1 9794442 MTUNNOGKVPBILK-UHFFFAOYSA-N 463.581 3.494 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(Cl)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9833753 GBDVNJJZYZUCPS-IBGZPJMESA-N 483.011 3.328 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2ccccc2c1=O)N1CCN(C(=O)c2cccs2)CC1 9949179 JKSMDJMCULRWHF-UHFFFAOYSA-N 464.572 3.171 0 40 JGAB Cc1ccc2nc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)sc2c1 10186871 XQYOYXGMYDXSAG-UHFFFAOYSA-N 490.676 3.416 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1 10281065 RXGNKDAKRCAJAD-MRXNPFEDSA-N 454.589 3.429 0 40 JGAB COc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 10540464 KPKTYZZLMUCSDU-UHFFFAOYSA-N 473.639 3.437 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1C(=O)N1CCCCCC1 10540903 ALMWVEHMMILNMK-UHFFFAOYSA-N 451.633 3.112 0 40 JGAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC=C(c2c[nH]c3ccccc23)CC1 11074322 XDBWAXHXWIPSOR-UHFFFAOYSA-N 452.532 3.419 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)cc1 11369865 GBXHIHQVQRSEDV-UHFFFAOYSA-N 492.671 3.365 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)cc1 11906484 LFWORBQEYQFTSH-UHFFFAOYSA-N 450.520 3.434 0 40 JGAB O=C(O)c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Cl 12538114 CXKYJTRYDZBIIO-UHFFFAOYSA-N 458.945 3.014 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1 12563734 IFAADDVUBSNHKN-UHFFFAOYSA-N 457.454 3.393 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)CC2)cc1 12580132 RCRMSSYIYDUEMD-QFIPXVFZSA-N 470.570 3.174 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C[C@@H](C)O1 12613650 ZNBMXTGOGLXUEG-BGYRXZFFSA-N 487.666 3.245 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)C(=O)NCc1ccc2c(c1)OCO2)c1cccnc1 12641662 XQVWQIOZQPNCDU-HSZRJFAPSA-N 488.544 3.116 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C)C(=O)NC3CCCC3)n2)cc1 12701416 ZCOHLVUNZHGROO-KRWDZBQOSA-N 450.518 3.268 0 40 JGAB CCN1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 12918904 WGZWUEUKRAVJOS-UHFFFAOYSA-N 481.968 3.360 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1 12985922 ACUNTPXGBFAAID-LJQANCHMSA-N 496.944 3.108 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc2)n1 13135071 VLYVGBBTMDJAJH-UHFFFAOYSA-N 465.000 3.351 0 40 JGAB COc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 13137160 VEGNPGIKELRMHN-UHFFFAOYSA-N 458.467 3.431 0 40 JGAB Cn1c(=O)c2c(-c3ccc(Br)cc3)n(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O 13495607 QCBGEWZDOCHJBZ-UHFFFAOYSA-N 468.307 3.229 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NC(C)(C)C)c1ccc(C)cc1 13501827 ZNNMTOXSTKFLLP-HXUWFJFHSA-N 460.600 3.301 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508843 WSWCEHHWGRMFGF-RUZDIDTESA-N 475.524 3.416 0 40 JGAB Cn1c(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)nc2ccccc2c1=O 14170638 JXWMKLMXTPNPNF-UHFFFAOYSA-N 468.579 3.070 0 40 JGAB Cc1nn(CC(=O)c2cccc(N3CCCC3=O)c2)c(C)c1S(=O)(=O)N1CCc2ccccc21 14185171 SYGKVSRTNQITOY-UHFFFAOYSA-N 478.574 3.261 0 40 JGAB Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 14250562 HCXMNWQHWJDRBQ-UHFFFAOYSA-N 463.606 3.131 0 40 JGAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(I)cc1 16401486 IAIHSGWVPSGHNI-UHFFFAOYSA-N 481.359 3.250 0 40 JGAB CCOC(=O)COc1ccccc1C1=C(C(=O)OC)C(C)=N[C@H]2S/C(=C\c3ccccn3)C(=O)N12 16682849 KNBAEGVUPMQOPB-XDCGKPNXSA-N 493.541 3.282 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1 20105649 RNQFFVAHUNKSLE-UHFFFAOYSA-N 470.547 3.468 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2)n1 20494748 ADYPOBNSMPQQHM-UHFFFAOYSA-N 466.972 3.490 0 40 JGAB CC[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)C1=O 21790399 PKLISPGFAYQZGQ-JOCHJYFZSA-N 484.574 3.130 0 40 JGAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24002469 ZXTVCOMUWRXZBJ-UHFFFAOYSA-N 492.626 3.466 0 40 JGAB CCOc1cc(C(=O)Nc2ccccc2NS(C)(=O)=O)ccc1OCC(=O)N1CCCCC1 24885613 IUGDLTBBJMIUAQ-UHFFFAOYSA-N 475.567 3.100 0 40 JGAB CN(CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1 25064529 UKAMKOPVESKSIP-UHFFFAOYSA-N 460.559 3.476 0 40 JGAB COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(-c5ccc(F)cc5)o4)sc3nc2=O)cc1 27021429 LPLVPNHJUTZHLK-FYJGNVAPSA-N 461.474 3.057 0 40 JGAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O 30345863 AFHMPVMTCHYZAK-QFIPXVFZSA-N 464.869 3.073 0 40 JGAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccccc21 30941833 JINSULMMZMRXBU-QFIPXVFZSA-N 471.579 3.259 0 40 JGAB CCOc1cc2c(cc1CNC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3F)CC1)O[C@@H](C)C2 32741049 KVUCGXMNQBQCFD-HNNXBMFYSA-N 494.560 3.404 0 40 JGAB COc1ccc(Nc2nc(COC(=O)c3ccc(CCNS(C)(=O)=O)s3)cs2)cc1 32837708 FUTBMMWOQQVVBD-UHFFFAOYSA-N 467.594 3.406 0 40 JGAB O=C(CCCn1cnc2ccccc2c1=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 32847924 LIVOPRDAGCTPDU-UHFFFAOYSA-N 480.590 3.228 0 40 JGAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 32907721 FYUUPEHTYDVFLC-UHFFFAOYSA-N 455.624 3.474 0 40 JGAB CCN(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(Br)cc1 39985888 LYEVQQVJBQXJQD-UHFFFAOYSA-N 454.346 3.057 0 40 JGAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1 40088481 SJOLNPBCNNYPBM-UHFFFAOYSA-N 471.561 3.278 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(C(=O)Oc2ccccc2)CC1 40151737 RFQSDPLYKZGNLF-UHFFFAOYSA-N 471.579 3.126 0 40 JGAB C[C@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 45451537 RNHSRCZDPANEKU-GFCCVEGCSA-N 477.801 3.375 0 40 JGAB O=c1c2cc(-c3cccs3)nn2cnn1Cc1nc(-c2cccc(Br)c2)no1 49004376 UZWMEZJDOIAUCF-UHFFFAOYSA-N 455.297 3.480 0 40 JGAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(C)ccc21 100820987 IWMROULVBXQTEQ-VHXPQNKSSA-N 491.635 3.056 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCCCNc1ccnc2cc(Cl)ccc12 222816135 OXERVVIJXCHBSC-UHFFFAOYSA-N 491.013 3.444 0 40 JGAB COc1ccc(CC(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1OC 222939968 DYDGDYBWKUVVTH-RUZDIDTESA-N 460.530 3.399 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 223504930 PYAUKMLNUCCGKD-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224154856 FXPLBHJIPZFECU-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CCCOc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224159059 FIQLCUXGKQNCGX-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc(OC)c(C)c1 224276388 CNTLCLAXKALISH-OAQYLSRUSA-N 480.030 3.474 0 40 JGAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)sc2c1CCCC2 224667053 PEKXKEILUDHQJC-UHFFFAOYSA-N 492.575 3.266 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225706001 IONKYXMNCFMTHU-QHCPKHFHSA-N 473.639 3.401 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cs1 226061530 GKAYPVHQZZRAMF-UHFFFAOYSA-N 460.581 3.428 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc(F)ccc3F)CC[C@@H]2Oc2ccccc2)CC1 257225079 FESVREUMNDFMGD-MBSDFSHPSA-N 457.521 3.039 0 40 JGAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3ccncc3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257312255 UNBIIFRCZJVCAS-NGSHPTGOSA-N 465.525 3.041 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c2ccccc2O1 260733959 FRMIXBQNRMVESI-RDPSFJRHSA-N 494.569 3.208 0 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3.098 0 40 JGAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)O 409253582 ZWWYXZFOPHSXFS-FRKPEAEDSA-N 475.295 3.322 0 40 JGAB Cc1cnn(CCCOc2cccc(CN3CCOC[C@@](O)(COc4cccc(F)c4)C3)c2)c1 585271053 GEZGHPCTZXWHDB-AREMUKBSSA-N 469.557 3.442 0 40 JGAB Cn1ccc(NC(=O)CN2CCC[C@H]2c2csc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)n1 585271358 GILBYICLEXYWTC-INIZCTEOSA-N 478.500 3.923 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4ccc5c(c4)CCC(=O)N5C)CC3)cc2NC1=O 591526352 HXCQLUBRUNLAHY-HNNXBMFYSA-N 476.533 3.442 0 40 JGAB Cn1cc(-c2cncc(C(=O)Nc3ccc(N4CC[C@@H](CO)C4)c(Br)c3)c2)cn1 1634454826 ZWEUMRVLGOJZDZ-CQSZACIVSA-N 456.344 3.316 0 40 JGAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@H](c2ccc3c(c2)OCO3)NC(=S)N1 645531 LLZBVJNONUCCBV-KRWDZBQOSA-N 493.326 3.451 0 40 JGAB CNC(=O)N1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O 1641844 IKTIXEYBQJAPFM-UHFFFAOYSA-N 496.583 3.286 0 40 JGAB CCOc1cc(C2C(C(=O)OC)=CN(C(C)C)C=C2C(=O)OC)cc(Br)c1O 2796828 ADVPYLCCQOZQBE-UHFFFAOYSA-N 454.317 3.475 0 40 JGAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1 2889859 UQKXEGOGXAXQFM-UHFFFAOYSA-N 454.346 3.489 0 40 JGAB CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1 2970074 UGEZJGFHGAVCKI-UHFFFAOYSA-N 470.547 3.271 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C(=O)OCC)c1C 3186010 BAUKKHZAJDRURS-UHFFFAOYSA-N 458.492 3.316 0 40 JGAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(F)cc1F 3316631 OJQXUMRDMSJGCG-UHFFFAOYSA-N 466.506 3.254 0 40 JGAB O=C(c1ccc(COc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557064 UTMQZHLEPKDNLO-UHFFFAOYSA-N 494.569 3.184 0 40 JGAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(N(C)C)cc4)CO[C@H]23)cc1 3841942 OXSCCEMXDDLPBW-DXBBTUNJSA-N 484.578 3.025 0 40 JGAB biogenic,in-vitro COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(C)(C)C)cc4)c3n2)cc(OC)c1OC 9296887 MFZBJDGVWTYMIP-UHFFFAOYSA-N 477.521 3.198 0 40 JGAB C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9481087 VAICZEPRRZGEQC-ZYHUDNBSSA-N 452.512 3.373 0 40 JGAB COc1ccc(O)c(C(=O)c2cnn(C(=O)c3ccccc3NS(=O)(=O)c3cccs3)c2)c1 9545168 HPDVXMUPYMFPLP-UHFFFAOYSA-N 483.527 3.379 0 40 JGAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[C@H](c1ccccc1)c1cccs1 9620577 KYSYGNOCDCHEPT-XMMPIXPASA-N 487.622 3.489 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccccc2)c(C)c1 9746234 YSTDRVWDEDLSCJ-QHCPKHFHSA-N 485.650 3.020 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccccc2)cc1C 10301550 ZKJAMHHAHDGWDP-UHFFFAOYSA-N 453.564 3.296 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)CC1 10542189 HXYBZFVKXGLMER-UHFFFAOYSA-N 462.593 3.259 0 40 JGAB C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1ncnc2[nH]cnc12 11134164 SEQMSOUGHOUKOT-ZDUSSCGKSA-N 494.508 3.407 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)OCc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 12352614 ZCZCODMLBSCXQS-QGZVFWFLSA-N 470.330 3.136 0 40 JGAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCC4(CC2)OCCO4)c2ccccc23)cc1C 12462225 FTRHWGTXHFVYHS-SANMLTNESA-N 479.602 3.379 0 40 JGAB Cc1ccccc1[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12483779 YBRABXNIKHITDK-FQRUVTKNSA-N 487.560 3.398 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(CN(C)C)cc3)c2)cc1 12507918 XVCYLNXRFNGLRG-UHFFFAOYSA-N 453.564 3.488 0 40 JGAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NC(=O)[C@H]1COc2ccccc2O1 12533609 WYEWHBZUDPRRRE-LJQANCHMSA-N 462.487 3.102 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(-c4ccccc4)no3)c2)C[C@@H](C)O1 12579122 PQNDJMKIMCOIBS-CALCHBBNSA-N 456.520 3.497 0 40 JGAB CCCCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1 12645496 IGUVVRNLPBXNLK-UHFFFAOYSA-N 452.602 3.166 0 40 JGAB C[C@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)C1 12713228 BLIIILDESPQZPF-QMHKHESXSA-N 458.522 3.113 0 40 JGAB Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Br)c1 12863047 HDEYZBPNPQIZKC-MDZDMXLPSA-N 463.397 3.445 0 40 JGAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 12991166 ABYQMUHOFBDNKZ-UQBPGWFLSA-N 467.497 3.118 0 40 JGAB CCCCOc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 13149833 TWVUNGQIENKUBL-UHFFFAOYSA-N 467.522 3.467 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13508404 ANOHZSGTRDACMV-DEOSSOPVSA-N 461.522 3.178 0 40 JGAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC1CCCC1 13607583 CFPMLKNOQUURBW-NJNPRVFISA-N 461.653 3.332 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O 14184964 JTUBLMVDPQJMRZ-QHCPKHFHSA-N 496.618 3.408 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)NCCc2ccc(OC)c(OC)c2)cc1 14683427 CPHPPCLVDHIYRB-QGZVFWFLSA-N 463.600 3.337 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 14830014 OCWNCHPDDDSLDJ-UHFFFAOYSA-N 491.635 3.288 0 40 JGAB CCCCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2c1=O 15735000 JAWDVGQKIWBHNV-UHFFFAOYSA-N 456.568 3.398 0 40 JGAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccccc1F)NCc1ccc(Cl)cc1 17177957 MZSODWGEXJVWSH-UHFFFAOYSA-N 462.934 3.215 0 40 JGAB COc1ccc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)N(C)S(=O)(=O)c2ccccc2)cc1 19936191 DKNVEPSRFGMCQZ-QFIPXVFZSA-N 482.558 3.492 0 40 JGAB CC[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc(OC)cc1 20487511 VMDIDFZLXJNSAZ-KRWDZBQOSA-N 455.374 3.491 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1Cl 22522955 XDNJBVQYFPDIDB-UHFFFAOYSA-N 480.955 3.160 0 40 JGAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 22751503 GROFCXJQXVLVDT-MRXNPFEDSA-N 453.944 3.180 0 40 JGAB CS(=O)(=O)NC1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)CC1 26105283 LBMABQXIVPYXDY-NXVVXOECSA-N 451.548 3.468 0 40 JGAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc5c(c4)OCCO5)c3N)c(C)o2)cc1 33291850 XGYVFDYRIRYCRL-UHFFFAOYSA-N 476.493 3.294 0 40 JGAB Cc1ccc2c(c1)cc([C@H]1CC(=O)Nc3c1c(C)nn3-c1ccc(=O)[nH]n1)c(=O)n2CC(C)C 36357668 WIPMXOCYQBDWIG-QGZVFWFLSA-N 458.522 3.017 0 40 JGAB CNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)o1 58343434 ZUZHEDMAJHVGKF-AWEZNQCLSA-N 460.339 3.128 0 40 JGAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(C4CCCCC4)s3)n2)cc1OC 61720648 HZISRYQGOHXDDV-UHFFFAOYSA-N 455.540 3.465 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CC(=O)Nc4ccccc43)Oc3cc(C)ccc32)cc1 64986080 HLSWRGPWXGIZOF-HSZRJFAPSA-N 477.542 3.245 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc(OC)c1OC 67218508 MWSAVYUYVCBTGN-UHFFFAOYSA-N 495.557 3.495 0 40 JGAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(CCc3cccs3)c(=O)c3ccccc31)OCO2 67689519 FLZFXVRQWNMFPA-UHFFFAOYSA-N 491.525 3.037 0 40 JGAB O=C(COC(=O)COc1ccc(I)cc1)Nc1ccc2c(c1)CCC2 72331042 ASRQXEXZRHTMOJ-UHFFFAOYSA-N 451.260 3.341 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 72341510 XYXBPOGNBBKNKH-NRFANRHFSA-N 453.568 3.447 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N3CCN(C(C)=O)CC3)n2-c2ccc(Cl)cc2)cc1 89954490 KKYPGVUBDYFOSN-UHFFFAOYSA-N 485.997 3.379 0 40 JGAB CC(=O)Nc1ccc(OC[C@@H](O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 95117080 CMWUUAPLYFKPIJ-FQEVSTJZSA-N 458.536 3.177 0 40 JGAB CCC(=O)N1N=C(c2ccc(OC)c(OC)c2OC)C[C@@H]1c1ccc(NS(C)(=O)=O)cc1 97104945 NDYBLFVWVIXMGG-GOSISDBHSA-N 461.540 3.172 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1 139128468 JMRGRPIDQMITGM-MRXNPFEDSA-N 458.898 3.360 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CN2CCCC2=O)cc1 216368863 CJHQGIKGPFNSHI-UHFFFAOYSA-N 450.520 3.257 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222449568 MNDOTKRNIBPUEK-QFIPXVFZSA-N 499.633 3.252 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223169284 QXSTYJOIIMWBSX-FQEVSTJZSA-N 480.030 3.276 0 40 JGAB COC(=O)CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(OC)c(Br)c1 224884119 XHSAWRABEDLAOH-UHFFFAOYSA-N 450.257 3.104 0 40 JGAB CC(C)(C)c1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 225184840 KUCUCINHLZSSKX-UHFFFAOYSA-N 460.581 3.445 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225432898 ZYKKTQJZVULPCU-QHCPKHFHSA-N 487.666 3.446 0 40 JGAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1 225450224 VFBYYSULETXVDH-VXKWHMMOSA-N 485.635 3.387 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225671699 AQWCFKUYOUUZHX-DZFGPLHGSA-N 474.001 3.171 0 40 JGAB COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N(C)C3CCCCC3)c(=O)[nH]c2c1 231508690 VTBOPHPRQAMEKM-KNQAVFIVSA-N 452.559 3.056 0 40 JGAB Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCC3)N(c3ccccc3F)C(=O)[C@H]24)cc1 245230611 VFSUPXYGEQIATC-SHHGKLNCSA-N 489.547 3.487 0 40 JGAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 257287966 PSFVPAVTFKXQIF-FZBZCGEPSA-N 478.593 3.192 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cccc(Cl)c3)CCO2)CC1 257327432 XBIVVTBGTJWJJX-RUZDIDTESA-N 475.992 3.293 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1Cl 260890927 VCRCGSRWDHKLOL-QGZVFWFLSA-N 480.030 3.415 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NC[C@@H]1CCCO1 408636266 NAEOZPXABJRIPX-HNNXBMFYSA-N 459.351 3.468 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408639729 YIYZSBBBRNNZIF-VQIMIIECSA-N 453.491 3.430 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1 408924344 GYXAGIXIDAROPO-UHFFFAOYSA-N 477.539 3.031 0 40 JGAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)cc(OC)c2O)C1=O 409224899 JBVCMYBDLNYWDD-CXUHLZMHSA-N 474.311 3.257 0 40 JGAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)CC2)cc1 585280635 QIZCLYGHJYKFGW-UHFFFAOYSA-N 481.593 3.064 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cc(C)cn1 585281415 ZUQVDBJBNYCHNJ-MHZLTWQESA-N 499.583 3.451 0 40 JGAB CC1(C)COCCC[C@H]2CN(C(=O)Nc3cccnc3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 1534604505 SUAFEDACKQCAGV-FUDKSRODSA-N 472.630 3.378 0 40 JGAB CCn1c(CSc2nncn2-c2ccc(OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 3432115 NYOPCSPPZCELHY-UHFFFAOYSA-N 472.596 3.188 0 40 JGAB COc1ccc(/C=C/C(=O)N(C)Cc2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1 8751346 ZMQBQMAISHSHLB-XBXARRHUSA-N 471.000 3.103 0 40 JGAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)n1 8868635 WAGZHQYGNQJXFI-AWEZNQCLSA-N 455.989 3.080 0 40 JGAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2OC)cc1Cl 9126715 GSYLDKHZSXCADF-UHFFFAOYSA-N 465.897 3.013 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCn3c(C)nc4ccccc43)cc2)cc1 9202253 SJNHNRADYHXVNA-UHFFFAOYSA-N 490.585 3.456 0 40 JGAB COc1ccc(NC(=O)Cc2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)cc1 9304227 UAFFKRXJCJNRPJ-ZDUSSCGKSA-N 450.524 3.095 0 40 JGAB Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1 9424334 WGWXQUJROHHVPL-DEOSSOPVSA-N 485.650 3.161 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)C1 9427759 CRCHDLWBRDJVQJ-HNNXBMFYSA-N 484.534 3.181 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9514415 ZBRSHDNIVYLKLB-GOSISDBHSA-N 495.395 3.252 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2Cl)c1 9749422 JCFXHXNCVOLXAP-HXUWFJFHSA-N 492.041 3.323 0 40 JGAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc12 9795520 HURGMEILGASWPM-UHFFFAOYSA-N 455.515 3.493 0 40 JGAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 9818113 ZXBZONZAJPMVGK-UHFFFAOYSA-N 494.481 3.061 0 40 JGAB O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9820714 QRGJXZZXKGBMTI-UHFFFAOYSA-N 468.398 3.068 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2)cc1OC 10027062 ZCOLROONBCGDOK-UHFFFAOYSA-N 476.570 3.435 0 40 JGAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1=O 11905044 UBBNVWUNVYOLLG-JTQLQIEISA-N 482.889 3.472 0 40 JGAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1 12477161 AXYUTPMSCWFAPM-FQEVSTJZSA-N 495.605 3.444 0 40 JGAB Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(Cl)c3C)C(=O)[C@H]24)no1 12642561 RTYQQKXUIGVFPC-ZAWLNSHESA-N 498.967 3.153 0 40 JGAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)c(C)n2n1 12732167 JVNSSOLGNAMSKX-CHWSQXEVSA-N 475.644 3.100 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1OC 12758020 KAULQTNXKYKCGN-LJQANCHMSA-N 474.579 3.474 0 40 JGAB COc1cccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C)C)c1 12789021 QQSJDDJPYZMPCS-JOCHJYFZSA-N 480.030 3.168 0 40 JGAB Cc1ccc(O[C@H](C)C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 12803131 WPBIELCQNKJFAF-QGZVFWFLSA-N 465.472 3.444 0 40 JGAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C)c1ccc(F)cc1 12860759 UYKWFTVRZHQGDJ-IAGOWNOFSA-N 472.538 3.456 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cccc(I)c2)cc1 12905384 LDLGRFFKHQVCFH-IBGZPJMESA-N 450.320 3.403 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)C1 13096647 BWIUISNMIRCOOC-KRWDZBQOSA-N 496.555 3.483 0 40 JGAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2cccs2)c1 13128205 LPVQCDUQBSUZCS-SFHVURJKSA-N 456.593 3.491 0 40 JGAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507231 UGXLOIQEZOOCHI-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2Cc2ccccc2)c1 14129098 ATRODPVHQWAWOI-UHFFFAOYSA-N 494.602 3.277 0 40 JGAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCC(=O)Nc1ccccc1Br 15478823 OORMLWIJOGQBKE-UHFFFAOYSA-N 489.395 3.313 0 40 JGAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1 16043369 APESHQVEQOIZBX-SFHVURJKSA-N 477.011 3.042 0 40 JGAB CC[C@@]1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CCC(=O)NC1=O 16611462 AUNUCZKHIYCKAH-IBGZPJMESA-N 451.342 3.334 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 16692645 OGHJZZHWUDVUNJ-UHFFFAOYSA-N 454.932 3.175 0 40 JGAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C1=O 19821120 KCHBALXQUYOUTI-UHFFFAOYSA-N 475.998 3.001 0 40 JGAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)nc1 19872274 BNLIMGMZKTUJTK-UHFFFAOYSA-N 461.971 3.302 0 40 JGAB COc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 20020953 XQFWURGTKPBUHJ-UHFFFAOYSA-N 453.900 3.219 0 40 JGAB CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)CC1 20889230 AOAIOWDDLHZRBA-UHFFFAOYSA-N 456.564 3.162 0 40 JGAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCN(C)C)s2)cc1 21171522 CQNONMVVSMISAT-UHFFFAOYSA-N 479.649 3.399 0 40 JGAB COc1ccc(CN(C(=O)c2cc(-c3cccs3)on2)[C@@H]2CCS(=O)(=O)C2)cc1OC 21524169 ZHPVUNDXAFOXDG-OAHLLOKOSA-N 462.549 3.250 0 40 JGAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H](C(F)(F)F)C1 21961120 JDTNAFANKWRBNJ-GABYWQGASA-N 450.548 3.499 0 40 JGAB O=S(=O)(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1cc(F)ccc1F 22784458 FYOAEYNORYAMFQ-HSZRJFAPSA-N 472.561 3.197 0 40 JGAB O=C(CN1CCN(C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)CC1)NCc1ccccc1 22932022 CZYJFKGIPFWYGF-XMMPIXPASA-N 475.589 3.153 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)cc1 23935321 PNJGILYJRUQFBY-QHCPKHFHSA-N 493.633 3.263 0 40 JGAB CCN(CC(=O)NC(C)(C)C)CC(=O)N(C)Cc1ccc(OCc2ccccc2)c(OC)c1 24794448 OFPDOZDWAVPUIV-UHFFFAOYSA-N 455.599 3.469 0 40 JGAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)COc2ccccc2F)cc1 26963030 PKPHOZKHJQVQLV-UHFFFAOYSA-N 469.465 3.391 0 40 JGAB Cc1ccccc1NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 32541976 RVFRQQRXQGNZGR-QGZVFWFLSA-N 464.488 3.477 0 40 JGAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)NC[C@H]1COc2ccccc2O1 32899333 LAOCJVUJSNWNBU-INIZCTEOSA-N 491.422 3.013 0 40 JGAB Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4)nc23)cc1 33308935 SRTNVDIKLSTVBV-UHFFFAOYSA-N 454.284 3.393 0 40 JGAB Cc1csc(=O)n1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O 33462878 BKHWLXWKKOSWAZ-GZTJUZNOSA-N 459.593 3.368 0 40 JGAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccnc4)c(=O)n32)cc1 35463986 DJAFVRIWPATHRG-NLZIUFDSSA-N 482.565 3.278 0 40 JGAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)Oc2ccccc21 38855012 IKTBETSZGRAEEI-HSZRJFAPSA-N 479.558 3.172 0 40 JGAB O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F 56896427 XSDFTQYUDZLAQS-QFIPXVFZSA-N 476.524 3.341 0 40 JGAB C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 62662818 WZTVWSURLIUYAY-GFCCVEGCSA-N 495.445 3.456 0 40 JGAB O=C(Nc1ccc([C@H]2OCC(=O)N(C3CCOCC3)[C@@H]2CO)cc1)c1ccc(C(F)(F)F)cc1 72321538 WYGAFZYEKQXDOY-IFMALSPDSA-N 478.467 3.398 0 40 JGAB biogenic,in-vitro O=C1CS[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(O)nn(C3CCSCC3)c2N1 96231074 QSYSIGNIXJOFGN-SFHVURJKSA-N 472.548 3.002 0 40 JGAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 100150921 TVYBJYJBYWOVPY-CKXGOFNASA-N 451.526 3.222 0 40 JGAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc2ccccc2c1 102988114 AKNJDQVIJKSQSS-JOCHJYFZSA-N 483.977 3.132 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 103536347 WGBDCNYTDUYXSV-UAFMIMERSA-N 469.419 3.311 0 40 JGAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1O 109676146 SDBILTDNGOVHLG-QPEQYQDCSA-N 465.256 3.026 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222392862 MJQHUYIJIHTPNP-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222758631 RRFMUHOXCIEHIL-IBGZPJMESA-N 459.612 3.093 0 40 JGAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1ccncc1 223129309 OTHGJTGRCKVMBU-RPBOFIJWSA-N 476.650 3.248 0 40 JGAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223882532 UYIUVTHWFDUOIC-DJJJIMSYSA-N 491.006 3.305 0 40 JGAB COc1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCOCC1 224597930 JTXDYHXMOVHFII-UHFFFAOYSA-N 488.990 3.381 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1cccc(SC)c1)S(C)(=O)=O 224803644 KAIHRWDMDPGWGZ-UHFFFAOYSA-N 452.598 3.159 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1cccc(C)c1 224864077 SJYRNAVBWVAJSL-UHFFFAOYSA-N 492.663 3.007 0 40 JGAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1Cl 225309970 MOJSAHREQVTEFU-UHFFFAOYSA-N 472.972 3.102 0 40 JGAB O=C(Nc1ccc2nccnc2c1)[C@H]1CN(Cc2cccc(OCc3ccccn3)c2)CCO1 257214935 CNZPZKCXPLAHKK-RUZDIDTESA-N 455.518 3.443 0 40 JGAB COc1cccc(OC)c1OCC(=O)N1[C@H](Cc2cccc(F)c2)C[C@@H]2NC(=O)CCCC[C@H]21 257278195 OBGCLWPLKJJORD-QHAWAJNXSA-N 470.541 3.493 0 40 JGAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 257286516 PLWSGBFJYQPKIZ-LJQANCHMSA-N 462.554 3.202 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1 408590081 JACCPZMTUUFPBN-INIZCTEOSA-N 452.960 3.074 0 40 JGAB CCc1nnc(S/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)O)o1 408631476 JLCMXKZCVCLFAC-XFFZJAGNSA-N 462.265 3.472 0 40 JGAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408665139 OJRCNDHDJJBQQJ-QMMLZNLJSA-N 474.513 3.499 0 40 JGAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1 408695237 OSIXHFITDWBYMW-UHFFFAOYSA-N 489.663 3.167 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1 524731700 HTNWKCNDUPIRQK-HDHXAKMKSA-N 490.648 3.351 0 40 JGAB biogenic CC1(C)NC(=O)N(CCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4F)CC3)cc2)C1=O 585281270 XZOYTMMYNUFPMM-MHZLTWQESA-N 499.583 3.331 0 40 JGAB Cn1ccnc1COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1 585281916 TYWLABVVUFRLCC-UPVQGACJSA-N 457.958 3.029 0 40 JGAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N32)c1 2096601 PFRYTGBCOJHGGH-NVQXNPDNSA-N 477.561 3.033 0 40 JGAB biogenic CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(CC)C2 3007037 WZOZIBXCMADRLN-UHFFFAOYSA-N 491.635 3.340 0 40 JGAB Cc1c(NS(=O)(=O)c2cccc(C(=O)N3CCC(C)CC3)c2)c(=O)n(-c2ccccc2)n1C 3312684 MAIAXFXGZNIDHW-UHFFFAOYSA-N 468.579 3.157 0 40 JGAB CN(C)[C@@H](CNC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1 3318024 OXLHKIBKNGQORY-UXZSZYKQSA-N 453.564 3.190 0 40 JGAB Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 8589998 GLPQQWMKPFZSDU-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB biogenic Cn1c(Oc2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 8934198 NXNCSLFJFVSRIU-UHFFFAOYSA-N 459.275 3.176 0 40 JGAB CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1Cl 9254440 VZGRIDHKNHARFD-NSHDSACASA-N 494.422 3.360 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)CC2)cc1 9467601 VCNRNYOMEQXVPN-SFHVURJKSA-N 468.579 3.159 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-n2ccnc2)cc1 9519999 YMOWILPJDUEZDB-QGZVFWFLSA-N 450.520 3.435 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl 9562560 MMMYURATIWKNFT-FQEVSTJZSA-N 475.369 3.386 0 40 JGAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9579830 NDZNQISCSFGVEJ-IBGZPJMESA-N 483.565 3.477 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(C)c2C)cc1 9745256 KFZWJZIWWZFGCA-HXUWFJFHSA-N 457.596 3.300 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)cc1 9974125 PGZZEDWFADLONH-AWEZNQCLSA-N 453.358 3.497 0 40 JGAB Cc1ccc(NC(SCC(=O)Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974351 FDXNCHZKQSMUBC-UHFFFAOYSA-N 470.526 3.488 0 40 JGAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 9984548 QTKQUFDMKAGBKD-SFHVURJKSA-N 471.608 3.428 0 40 JGAB O=C(CCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 10708419 GKRQJQAWNQYSMO-UHFFFAOYSA-N 471.362 3.188 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 10966716 HCWBQQPTPVOKOU-HNNXBMFYSA-N 485.027 3.022 0 40 JGAB Cc1cccc(-n2c(C)nn(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2=S)c1 12558440 AJFQLXCYCPQOEE-UHFFFAOYSA-N 461.588 3.123 0 40 JGAB C[C@H]1CN(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 12566490 FTBXUOQEGIZGFW-MFEFFIJZSA-N 497.979 3.341 0 40 JGAB CCOc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1S(=O)(=O)N1CCCC1 12599227 ZUNJYJIKTBRLJU-UHFFFAOYSA-N 461.565 3.166 0 40 JGAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(Cc2cn3ccccc3n2)CC1 12601162 JEPZKPJDNWLILR-UHFFFAOYSA-N 467.577 3.424 0 40 JGAB CCOCCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)c(Br)c2)c1 12630309 HBTOIFHOBNRAJS-UHFFFAOYSA-N 471.373 3.415 0 40 JGAB COc1ccc(Cn2nnnc2SCCS(=O)(=O)c2ccc(Br)cc2)cc1 12775756 JJSITNXQHQOZFE-UHFFFAOYSA-N 469.386 3.059 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)c1C 12883468 VEUBPQTVFFJMAC-FQEVSTJZSA-N 450.004 3.107 0 40 JGAB CCN(C(=O)CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C1CCCCC1 12977460 AWNXSCTYOKRKBU-UHFFFAOYSA-N 462.443 3.481 0 40 JGAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 13031108 MICYTOVODIDJIX-OAHLLOKOSA-N 483.575 3.353 0 40 JGAB O=C(CSc1nnc(NCc2ccco2)s1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13402861 HRWWCIXSNQSYIA-INIZCTEOSA-N 457.537 3.129 0 40 JGAB CCOc1ccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)nn2)cc1 13662717 WVJYPDHEEIQCKJ-UHFFFAOYSA-N 481.578 3.012 0 40 JGAB CN1C(=O)N(C)[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)[C@H]1NC(=O)NC12CC3CC(CC(C3)C1)C2 13805403 GFQQGQJHXRXVBO-XFSJFZDDSA-N 498.672 3.172 0 40 JGAB CC(C)n1ncc2cc(NC(=O)c3cc(S(=O)(=O)NC4CC4)ccc3Br)cnc21 13986377 XQNUGTXGSYZMIZ-UHFFFAOYSA-N 478.372 3.468 0 40 JGAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 14129554 COFQKFOZXZIPFY-AREMUKBSSA-N 490.516 3.237 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)cc1 14183687 IHFDFCWAAFBSLN-VWLOTQADSA-N 462.506 3.321 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16606943 SBQXCPMCORDUJX-QCHPHUCNSA-N 478.570 3.246 0 40 JGAB Cc1cc(I)ccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245749 QUWHYCRRGPRXJR-UHFFFAOYSA-N 473.336 3.095 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(=O)O 21345378 QTIFWXUSCQXUPZ-IDUWFGFVSA-N 478.429 3.112 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1c[nH]c(=S)n1-c1ccc(F)cc1 21899161 DTEJEULQIQFJBX-UHFFFAOYSA-N 462.528 3.416 0 40 JGAB CCOC(=O)N1CCN([C@@H](c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1 22697772 UTILFGXNPPKXLL-QFIPXVFZSA-N 475.611 3.094 0 40 JGAB CC[C@H](c1nnnn1C1CCCC1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 22928453 FRBCCIMFULOJIT-XMMPIXPASA-N 479.629 3.224 0 40 JGAB Cc1csc2nc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cc(=O)n12 23880962 LEHGAUOTWHYUMI-UHFFFAOYSA-N 486.598 3.087 0 40 JGAB CCOC(=O)/C=C/c1ccc(NC(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1 24060738 SCLHXNLZBUQPRV-IZZDOVSWSA-N 453.514 3.365 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@H](c2ccccc2)c2cccs2)c1 25604157 HAMLEVSIWMJIKP-HSZRJFAPSA-N 485.631 3.414 0 40 JGAB Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 28211358 ISFITTLHMAJPCW-UHFFFAOYSA-N 477.905 3.218 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 32741142 DHEIPIHNNYNHRN-IBGZPJMESA-N 461.484 3.207 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)sc2c1CC[C@H](C)C2 32859581 DOOCOURSLDLVEY-HWRSSNJWSA-N 499.589 3.464 0 40 JGAB NC(=O)c1cc2c([nH]c1=O)CCC[C@H]2NC(=O)c1ccccc1C(=O)c1ccc(Br)cc1 32905473 GGPMAUZNUQTEPE-LJQANCHMSA-N 494.345 3.275 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)NC[C@@H](c3cccs3)N3CCCC3)CC2=O)cc1OC 36063150 LNWUZIYTNWMTET-PMACEKPBSA-N 471.623 3.110 0 40 JGAB CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40391780 JPDIGKUDTIGGDL-UHFFFAOYSA-N 458.453 3.200 0 40 JGAB CC1CCN(C(=O)[C@H]2CCCN(C(=O)Nc3ccc(N4CCCN(C)CC4)c(F)c3)C2)CC1 58136406 GISKXLOAEABJIW-FQEVSTJZSA-N 459.610 3.470 0 40 JGAB 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3.446 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224065422 XDRWGWZELMIJKP-INIZCTEOSA-N 481.565 3.063 0 40 JGAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cccc(OC)c1)S(C)(=O)=O 224176393 ZJUFGNPYTLIVJM-FQEVSTJZSA-N 454.976 3.397 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 224636526 NRKVIPHNURGOPC-UHFFFAOYSA-N 476.565 3.113 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225142226 IWNOUBKSLATSMW-JOCHJYFZSA-N 459.612 3.095 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(-n2ccnc2C)cc1 225635625 DRKWRNKHALEBTN-QFIPXVFZSA-N 456.568 3.050 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(c3ccccc3C)C(=O)[C@H]24)no1 245229857 HODQVFPJMNASCD-DPPZXVMFSA-N 490.560 3.034 0 40 JGAB COCCN1C(=O)CC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)O)[C@@H]1c1ccccc1Cl 257263491 LQDVNLGACIFWLN-YKSBVNFPSA-N 472.969 3.422 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260884856 JWJMRITUCCGIFY-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 260924064 GYNKQVSMBXXLHW-YADHBBJMSA-N 487.666 3.444 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409075708 ZGAMQTMONMSMRX-TYDGBJDKSA-O 474.537 3.037 0 40 JGAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409222779 CTKFGMUQTUIUMJ-RQZCQDPDSA-N 475.320 3.232 0 40 JGAB COc1cccc(N2CC[C@@H](NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)C2)c1 590527543 INAHUUPHMOPRKP-FXAWDEMLSA-N 492.576 3.298 0 40 JGAB COCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 2110844 PMNCMCFUFDBIAD-UGKGYDQZSA-N 468.351 3.262 0 40 JGAB biogenic CN(C(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 3323825 UAYIFXBHKJCJEP-FUNKKEAFSA-N 465.930 3.208 0 40 JGAB CC[C@H](CO)n1c(SCC(=O)N2CCc3ccccc32)nc2cc(OC)c(OC)cc2c1=O 3443971 MVODUJRJXNFFES-MRXNPFEDSA-N 469.563 3.039 0 40 JGAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCC(C)C 6192985 MVYFAYTUTBHILF-UHFFFAOYSA-N 460.644 3.364 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 8750155 DMRSAIZNDCQLPI-LJQANCHMSA-N 460.559 3.074 0 40 JGAB O=C(COc1ccc(Br)cc1F)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 8771660 BIHFPPZZWPJWGC-UHFFFAOYSA-N 485.375 3.458 0 40 JGAB CCOC(=O)C1=C(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)NC(=O)N[C@@H]1c1ccccc1 8825088 RTFNTFYSUVAZNZ-GOSISDBHSA-N 472.427 3.230 0 40 JGAB CCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3cccc(C)c32)cc1 8843750 FBXRUHMIUKOBJF-QHCPKHFHSA-N 452.536 3.096 0 40 JGAB COc1ccccc1CNC(=O)CN1C(=O)N[C@@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O 9124880 KLLWMPJFUWTAFT-MHZLTWQESA-N 457.530 3.424 0 40 JGAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9139028 JCVFLWDKAREHBT-UHFFFAOYSA-N 485.587 3.162 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(OCC)cc1 9309248 YZLUKHNUXFEQRF-UHFFFAOYSA-N 470.551 3.113 0 40 JGAB COc1cc(NC(=O)[C@H](CCSC)NC(=O)N2CCn3c2nc2ccccc23)cc(OC)c1 9410937 JTDGYMUFBSLOER-IBGZPJMESA-N 469.567 3.344 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23)cc1 9578566 OSRJRBKWZPDKFO-UHFFFAOYSA-N 476.562 3.145 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccccc1C(=O)NC1CC1)n2CCC(C)C 9647740 RUDVSECWYITNEJ-UHFFFAOYSA-N 466.586 3.237 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1=O 9671819 NGIBWRPLZUAKMZ-SFHVURJKSA-N 462.506 3.033 0 40 JGAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1 9713325 YTYXLHBRTXWRQM-UHFFFAOYSA-N 498.587 3.300 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9882689 ZKSLLGDUFHXIQI-UHFFFAOYSA-N 478.570 3.177 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc(Cl)c1OC 9960872 OBHYCIBOAANZMY-ZDUSSCGKSA-N 484.958 3.228 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)cc1OCC 10708043 OQKPFEQPZRMQLO-UHFFFAOYSA-N 458.580 3.119 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1 11132432 TXVHFAXEFMIPLG-UHFFFAOYSA-N 453.358 3.497 0 40 JGAB COc1ccccc1Nc1nc(N)nc(CSc2nnc(N3CCCCC3)n2C2CC2)n1 11380940 FXMQDYXOBZJUQV-UHFFFAOYSA-N 453.576 3.415 0 40 JGAB Cc1cc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)ccc1Br 11906453 RPXHKASFGFOEMI-UHFFFAOYSA-N 487.397 3.242 0 40 JGAB COc1cccc(N2C(=O)N(CC(=O)NCc3ccccc3)c3ccccc3S2(=O)=O)c1 12414858 JVHSSKXRAUTXAO-UHFFFAOYSA-N 451.504 3.147 0 40 JGAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nccn2-c2ccc(C)cc2C)c1C(N)=O 12544304 AVLOGPSOZORWLF-UHFFFAOYSA-N 456.524 3.397 0 40 JGAB CNC(=O)c1cccc(N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 12597671 TXDDKDNETLLPME-CQSZACIVSA-N 450.461 3.341 0 40 JGAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nnc2N2CCOCC2)c1 12632574 WRZNMTVEQMKBPD-UHFFFAOYSA-N 489.504 3.465 0 40 JGAB Cc1c(C)c(C)c(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c(C)c1C 12757800 CLUVTCKLNKEANZ-UHFFFAOYSA-N 450.626 3.360 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)cc1 12765411 QXKPUNWUCARBSA-GLDPYIMESA-N 479.577 3.351 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@H](c3ccccc3Cl)N(C)C)C2)cc1 12778086 LMZXZHQMMUAVLF-HTAPYJJXSA-N 480.030 3.168 0 40 JGAB CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 12782652 NIHJBXOUPQSWSL-UHFFFAOYSA-N 462.597 3.355 0 40 JGAB O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12809279 HYNZCYMSJSRSGO-OAHLLOKOSA-N 455.363 3.078 0 40 JGAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCN(C(=O)C3CC3)CC2)c1 12891947 FOWFEORLBQRRTE-UHFFFAOYSA-N 453.564 3.120 0 40 JGAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13003023 PLKYDDRHKPITFE-QGZVFWFLSA-N 470.975 3.467 0 40 JGAB CCc1ccc([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)N(C)C)cc1 13021712 OEELNYODOROJIL-OFNKIYASSA-N 461.603 3.208 0 40 JGAB COc1ccc(CCn2nnnc2CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC 13505589 LOLZWICMSJJSLL-UHFFFAOYSA-N 476.503 3.274 0 40 JGAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 13507306 QBBYRNBFYKGHSQ-XMMPIXPASA-N 476.533 3.246 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508327 GXAICKDNDYHANA-SANMLTNESA-N 489.551 3.146 0 40 JGAB CC(=O)c1cccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 14154501 SHDRVXMKQSEMRB-UHFFFAOYSA-N 472.991 3.497 0 40 JGAB CC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 14198806 VPVNKTPWVVVKMI-UHFFFAOYSA-N 466.943 3.225 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C 16678322 QURUQEWKHDUGMR-UHFFFAOYSA-N 480.030 3.407 0 40 JGAB CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1 16678325 DJOVMKGDZOGVEF-UHFFFAOYSA-N 456.395 3.353 0 40 JGAB CCOc1cc(C(=O)N[C@@H]2CCSc3ccccc32)ccc1OCC(=O)N1CCOCC1 16680128 GLOHAINOZLLOOA-LJQANCHMSA-N 456.564 3.290 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc6c(c5)OCO6)no4)ccn3n2)cc1 16842682 KOOJTQKVCUXECE-UHFFFAOYSA-N 457.446 3.389 0 40 JGAB Cc1sc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)NC(=O)CO2 19796465 WLIOMBPCPHXAJL-NSHDSACASA-N 462.487 3.073 0 40 JGAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(OC)c1OC 20459544 SXCNCWZVSZQBIZ-NRFANRHFSA-N 490.622 3.003 0 40 JGAB O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 20862539 BBQQZIUUMDBHPO-DQEYMECFSA-N 498.528 3.385 0 40 JGAB CN(C(=O)CN1CCN(Cc2ccsc2)CC1)c1ccccc1C(=O)NCc1ccco1 22911922 SNCVVUDPOLALRY-UHFFFAOYSA-N 452.580 3.052 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(-c3nc(C)no3)cc2)cc1S(=O)(=O)N1CCCC1 23003755 QKSUYIFHELZCIO-UHFFFAOYSA-N 456.524 3.481 0 40 JGAB COc1ccc(-c2nn(CN3CCN(c4ccncc4)CC3)c(=S)n2C[C@@H]2CCCO2)cc1 23847909 MSWIALXJNHHRHH-QFIPXVFZSA-N 466.611 3.443 0 40 JGAB Cc1cc(=O)c(C(=O)NCc2ccccc2CN2CCOCC2)nn1-c1ccccc1C(F)(F)F 23873143 XENVBJIELCXWRH-UHFFFAOYSA-N 486.494 3.322 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 24606277 FUYMZVNENSIDEJ-UHFFFAOYSA-N 473.576 3.311 0 40 JGAB C[C@H]1CN(C(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C[C@@H](C)O1 24748190 WJUACVJEZUCKFB-GASCZTMLSA-N 479.986 3.092 0 40 JGAB CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 25582068 CJOUHWZZCZEMMC-JOCHJYFZSA-N 452.580 3.029 0 40 JGAB COC(=O)c1ccccc1NC(=O)CN(c1ccnn1C(C)C)S(=O)(=O)c1ccccc1 29466643 XTYRRSXJRWASEO-UHFFFAOYSA-N 456.524 3.085 0 40 JGAB COc1ccc(C(=O)NC2(c3noc(C)n3)CCCC2)cc1S(=O)(=O)N1CCCCCC1 32901903 RCFSIRHEBQSXMU-UHFFFAOYSA-N 462.572 3.151 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)c1 32986901 YDGGIPURKGRVAF-HSZRJFAPSA-N 479.514 3.087 0 40 JGAB COCC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 40488385 RVRUKBXBVKMQPF-UHFFFAOYSA-N 489.981 3.431 0 40 JGAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3CCC(NS(C)(=O)=O)CC3)nc12 57420841 YVYJYHWSOIHHTO-UHFFFAOYSA-N 472.636 3.152 0 40 JGAB Cc1ccc2cc(CN(Cc3nnnn3Cc3ccccc3)C[C@@H]3CCCO3)c(=O)[nH]c2c1C 57607375 JKGKDCVRRGCOAJ-QHCPKHFHSA-N 458.566 3.361 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287559 OFKAAQJMSJSFJC-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291521 CBUZKHLOCHLYTA-UHFFFAOYSA-N 482.537 3.397 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 67292032 KOUSWCVBYZTHMG-UHFFFAOYSA-N 483.524 3.477 0 40 JGAB CCn1cc(C(=O)Nc2ccccc2F)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338282 DGHKMBMOMURFFA-UHFFFAOYSA-N 485.585 3.422 0 40 JGAB Cc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 96306495 NYGOIMYKMUTCLY-QGZVFWFLSA-N 486.359 3.073 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(F)cc2)cc1OC 102736543 UPOLRNUHDJBDET-FTRWYGJKSA-N 462.543 3.343 0 40 JGAB CCCCOc1ccc([C@H]2[C@H]3C(=O)N(C(N)=O)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102766870 GWQUOVSOHSQISO-QHAWAJNXSA-N 453.495 3.189 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1 222630823 DACBKPGSYLYTHK-UHFFFAOYSA-N 453.358 3.104 0 40 JGAB COc1ccccc1OCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 223504665 APNNEZLFNHXBQH-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 223509367 JAUKTCGFVOVGEV-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(=O)N1CCCC1 223532692 OKZGMLYIBNJJNC-UHFFFAOYSA-N 454.548 3.442 0 40 JGAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223607519 HYKMUYNQWAYRGO-GFCCVEGCSA-N 482.971 3.198 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224672220 AXKPGDGDPWSERI-LJQANCHMSA-N 497.617 3.087 0 40 JGAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3OC)S(C)(=O)=O)cc2)c1 224741553 VYSNHTODXDRWQJ-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225112171 NFPVPKVYJSUHGG-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225656699 YRZSLYVHZLBHFH-FQEVSTJZSA-N 489.638 3.020 0 40 JGAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253609702 AWDRATDZQPNJFN-GDDQZMCISA-N 499.714 3.397 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2cccnn2)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257217726 DAIUXVPLSYAPSP-LUKWVAJMSA-N 486.494 3.307 0 40 JGAB O=C1CO[C@]2(CCCN(C(=O)c3ccccc3Cn3ccnc3)CC2)CN1CCc1ccccc1 257297176 RGFIPSRIDHLCMQ-NDEPHWFRSA-N 472.589 3.398 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 260869380 ASDKIXNRSZMOTH-UNMCSNQZSA-N 487.666 3.444 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 260875591 GRGRKKBAOUXXPG-SFTDATJTSA-N 473.639 3.401 0 40 JGAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1 408582547 WZMULRBKXGRCID-OAQYLSRUSA-N 489.576 3.077 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccc(Cl)c(Cl)c2)cc1 409003484 HJZVHGPNXWEPHS-UHFFFAOYSA-N 457.379 3.352 0 40 JGAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409202436 SFGFIUYTRPSBTL-LTGZKZEYSA-N 451.548 3.470 0 40 JGAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(=O)N2)C(=O)N(CCc2ccccc2)c2ccccc21 524732459 FKDDYNGPUSPQOT-MHZLTWQESA-N 490.527 3.065 0 40 JGAB Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 524735394 ZRQHNVPFUYTDIR-HXUWFJFHSA-N 450.491 3.076 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c1 575424957 CWCNAWRMWKPCSE-DQEYMECFSA-N 498.670 3.450 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3c(C)noc3C)CCO2)C1=O 643557635 VFGWFYAWMYRMBU-MHZLTWQESA-N 483.609 3.476 0 40 JGAB Cc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C[C@@H]2CCCO2)ccc1-n1cnnn1 934105 INTFZRKXXPYGSD-NRFANRHFSA-N 455.584 3.464 0 40 JGAB COc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OCc1ccc(F)cc1 2084980 NLBSYLXVESLTMS-AUWJEWJLSA-N 468.222 3.198 0 40 JGAB CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)n1 5433895 BHKNMKKPPBYBOL-CWLKWCNXSA-N 450.461 3.170 0 40 JGAB biogenic,in-vitro COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6198626 VTBOPHPRQAMEKM-SIKLNZKXSA-N 452.559 3.056 0 40 JGAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(I)cc3)cc2)CC1 8898239 NFXQFIUDWZWUCK-UHFFFAOYSA-N 480.375 3.170 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 9034058 IUPJITUFANYTCI-VRXSFPRUSA-N 452.507 3.001 0 40 JGAB biogenic CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1 9263107 XKNVUJDSAKQSHU-UHFFFAOYSA-N 453.543 3.044 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9396790 AGMZONWZJZXXEW-QGZVFWFLSA-N 464.971 3.475 0 40 JGAB O=C(O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 9495185 DIOLPIQAHCQKHX-UHFFFAOYSA-N 482.908 3.083 0 40 JGAB CSc1nnc(CCCNC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)n1C1CCCC1 9502592 QCXIRQKYBXKVSY-UHFFFAOYSA-N 458.588 3.395 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1 9548413 XIDWCHUDFXLHBO-UHFFFAOYSA-N 474.608 3.169 0 40 JGAB CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3 9588461 LGHRAWMSWGYVKL-HNNXBMFYSA-N 452.580 3.242 0 40 JGAB COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)c1 9603004 QVZKNCXACUTPJM-UHFFFAOYSA-N 483.571 3.391 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C(C)C)cc3)cc2)CC1 9613764 GYTFUNFEFCWQQN-UHFFFAOYSA-N 458.628 3.259 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1 9662087 PEHKDBPDDWZNJA-JOCHJYFZSA-N 484.516 3.284 0 40 JGAB O=C(COC(=O)CSCc1nc2ccccc2s1)NC(=O)Nc1ccc2c(c1)OCCO2 9669769 NZZRYHOVCWCFBQ-UHFFFAOYSA-N 473.532 3.192 0 40 JGAB CC[C@@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1 9733790 YXRANDQTVDGCSI-QGZVFWFLSA-N 458.005 3.373 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2 9747288 BRIWDJLSRRCHRH-UHFFFAOYSA-N 450.992 3.077 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NC2CCCCCC2)ccc1F 9748546 WVVDIQBDHMUOJF-LJQANCHMSA-N 467.607 3.023 0 40 JGAB C[C@@H](NC(=O)COCC(=O)N1CCN(c2ccccc2F)CC1)C12CC3CC(CC(C3)C1)C2 9907278 BVDFUHWTSYRFLF-DKERFCRFSA-N 457.590 3.212 0 40 JGAB CCN(CC)C(=S)SCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 9982517 WUZOGWSJVHSUON-UHFFFAOYSA-N 459.659 3.168 0 40 JGAB O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 10070533 CLGSWOCGRFGOEB-UHFFFAOYSA-N 499.545 3.042 0 40 JGAB CN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1 10211688 JQIFXYAUUZWHHI-UHFFFAOYSA-N 468.531 3.311 0 40 JGAB CCOC(=O)c1c(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)n3C)sc2c1CCCC2 12413899 UXURPKPEIGDOBL-UHFFFAOYSA-N 463.581 3.103 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(CN3CCOCC3)nc3ccccc13)CC2 12708026 XKQGOOJLVVVHTJ-UHFFFAOYSA-N 494.617 3.156 0 40 JGAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 12789034 OAPWUENLCINTGL-GOSISDBHSA-N 460.538 3.379 0 40 JGAB CN(CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1)C1=NS(=O)(=O)c2ccccc21 12876461 MWRIOTFJWWLEDS-KRWDZBQOSA-N 454.577 3.431 0 40 JGAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)nc2c1 13113336 OFLGXEZWRFOZLX-ZDUSSCGKSA-N 459.549 3.477 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccccc2)cc1 13619059 SGZWVCZVVSHYCX-ZFFYZDHPSA-N 479.492 3.373 0 40 JGAB C[C@H](NC(=O)COC(=O)c1ccccc1CN1C(=O)CNC1=O)c1ccc(Cl)c(Cl)c1 14014315 LBHDOXAZUVCGEY-LBPRGKRZSA-N 464.305 3.079 0 40 JGAB COc1cccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c1 14683177 LPQFTUMYWLKXOI-LJQANCHMSA-N 452.536 3.370 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCOc3ccc(Cl)cc3)c2)C[C@H](C)O1 15182114 CHFYNGRRTUUHPP-HOTGVXAUSA-N 453.944 3.374 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15505110 GLZZSZKOOOBZCQ-UHFFFAOYSA-N 463.987 3.216 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(OC)c1OC 15853919 WFVCQBHKVXNHEI-UHFFFAOYSA-N 462.568 3.314 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c1 16843116 PWNFXQPRMYWNLJ-UHFFFAOYSA-N 485.953 3.493 0 40 JGAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@H]1CCCc2ccccc21 18935245 FXLLLIZDUMDRQI-QFIPXVFZSA-N 478.014 3.309 0 40 JGAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1OC 19005916 OWGVBLKYLZKFGE-UHFFFAOYSA-N 489.619 3.388 0 40 JGAB COc1ccc(CN(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)C2CC2)cc1 19353686 JVXJADITZKUBDV-DEOSSOPVSA-N 452.551 3.492 0 40 JGAB CCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 20768624 RPQZRQINDGPZCU-UHFFFAOYSA-N 452.598 3.047 0 40 JGAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(Cc2cccs2)CC1 21866061 SJMGEGNWVSHASK-VCHYOVAHSA-N 459.637 3.105 0 40 JGAB O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 23043475 VWYKLTOLDGPEOZ-UHFFFAOYSA-N 476.352 3.251 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NCc1ccc(C(=O)N2CCCCC2)cc1 25051725 CNTQSOXBGSNMDE-UHFFFAOYSA-N 475.636 3.018 0 40 JGAB CCOC(=O)Nc1cc(NCCc2ccc(S(=O)(=O)N(CC)CC)cc2)c2nccnc2n1 31670173 GGZVCMJWYVFMQC-UHFFFAOYSA-N 472.571 3.278 0 40 JGAB CN(C(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)c1ccccc1 32615635 SOGMPMWEJLUIJF-UHFFFAOYSA-N 467.576 3.081 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCN(C(=O)C2CC2)CC1)c1ccccc1Br 32674893 IOETYEFXRSKXDW-UHFFFAOYSA-N 456.340 3.396 0 40 JGAB O=C(c1ccccc1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1 33424095 KEVYFPHFFFIMEJ-UHFFFAOYSA-N 477.634 3.365 0 40 JGAB O=C(NC[C@@H](c1cccs1)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 34798102 OTCCCIOLARWBMK-PXNSSMCTSA-N 465.616 3.241 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44873824 AHXATBWNSHZJIQ-UHFFFAOYSA-N 459.612 3.072 0 40 JGAB COc1cccc(CNC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1 67255418 FPXZOVWKNZSOCP-UHFFFAOYSA-N 469.954 3.162 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287512 ZEOAULBVVOBMTC-VWLOTQADSA-N 478.593 3.305 0 40 JGAB CC1(C)Cc2cccc(OCC(=O)NCCn3nc(-c4cccs4)n(C4CC4)c3=O)c2O1 95926214 ZLGXBIQKYWLNSP-UHFFFAOYSA-N 454.552 3.017 0 40 JGAB COc1ccc(CN2CCN(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)cc1 95958424 QZFKOFOMXKMTMO-GDLZYMKVSA-N 484.600 3.460 0 40 JGAB CS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccc(Br)cc1 96520945 KHQPIGOYUVPCNF-RKDXNWHRSA-N 483.947 3.011 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1 100751585 UYQKYSWWBHFJJK-JVSPOQEVSA-N 455.510 3.077 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OC)c(OC)c6)=NO[C@@H]45)[C@H]3C2=O)cc1 101494541 NMHNFLWQOIECAT-MNIDEGBTSA-N 490.512 3.055 0 40 JGAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cs1 102128857 HFPLFCIPSXJDLU-HDICACEKSA-N 483.546 3.221 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)C1 103300000 GLQQZFVSLMBNRH-XMERXJNXSA-N 486.657 3.215 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(Br)o3)C2=O)o1 108974249 YRTLWDDLHIIJIQ-YHYXMXQVSA-N 474.061 3.277 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 222778575 HQNJZXWSUZCCQT-UHFFFAOYSA-N 496.585 3.459 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 222817633 WDJWBYTVGLNZAK-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222902635 HUKRCIUWDNQHRQ-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223697801 RWDYRFIRKLCUPZ-KRWDZBQOSA-N 480.030 3.222 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCCO2 224125792 PQWLNQHHVNWSPN-UHFFFAOYSA-N 492.604 3.006 0 40 JGAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cccc(OC)c1)S(C)(=O)=O 224176444 ZJUFGNPYTLIVJM-HXUWFJFHSA-N 454.976 3.397 0 40 JGAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224358357 ZRBTUJBXRWHHOR-UHFFFAOYSA-N 484.977 3.225 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCC(C)C 224722346 BRHODYKCTZJTFT-NRFANRHFSA-N 461.584 3.264 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224750185 RWEAFNKOHORVEB-JOCHJYFZSA-N 491.629 3.480 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1 224865318 NWPWFNMIRNZAMW-UHFFFAOYSA-N 474.501 3.455 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224951283 KNFQXNFDCMPMKM-QHCPKHFHSA-N 487.666 3.383 0 40 JGAB CN(c1cc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)ccc1Cl)S(C)(=O)=O 225971598 YLVPKWLRUIZCLF-UHFFFAOYSA-N 465.988 3.043 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 247360654 DUZRFJYILCLPSU-WTNSVLODSA-N 458.514 3.176 0 40 JGAB CCc1nccn1CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257257088 KOBDYVSPGAZDNJ-RUZDIDTESA-N 489.016 3.036 0 40 JGAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1ncc3ccccc3c1=O)[C@H]2Cc1ccccc1 257259165 KXEBCWWQWFKYMK-GSQWIWPUSA-N 456.590 3.482 0 40 JGAB CCOc1cc(CN2CCC[C@@H](Cc3cncc(-c4nccn4C)n3)C2)ccc1OCC(=O)O 257312141 UMQGVQOSXSHKGF-SFHVURJKSA-N 465.554 3.194 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)c1 408583558 IIGBOIZWJXCTFR-GOSISDBHSA-N 460.596 3.242 0 40 JGAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408650535 BJTAEMIHJCSYNU-CQSZACIVSA-N 478.332 3.231 0 40 JGAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1 408663767 ORXYFLNYSVPIQH-LPTQZCDUSA-N 478.501 3.194 0 40 JGAB CCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 409175484 ZOJWTYAANXIKIF-UHFFFAOYSA-N 458.321 3.013 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(C)cc1 630843 AGSDGQRFDGXDCR-FBHQFGEZSA-N 478.570 3.124 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(Br)cc3)cc12 914744 GEONIRJCVJHRRO-UHFFFAOYSA-N 465.369 3.091 0 40 JGAB Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccccc2F)ccc1-n1cnnn1 934120 HUBUJGQUUBLIJK-UHFFFAOYSA-N 481.509 3.230 0 40 JGAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)C(=O)N1CCc2ccccc21 2618485 PZWOZGUBJFCKQX-GOSISDBHSA-N 464.543 3.300 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C)C2 2629340 PDSOUSKBRFQGFT-CYBMUJFWSA-N 468.572 3.448 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1 8720273 WPMPXBZQAMMAFI-OAHLLOKOSA-N 498.513 3.409 0 40 JGAB CCn1c(COC(=O)c2nc(Cl)ccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 8826023 JWSYMKUKUMZJQU-UHFFFAOYSA-N 457.339 3.365 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 8917793 GVCZPLCHMWLMKG-FQEVSTJZSA-N 469.582 3.227 0 40 JGAB biogenic O=S(=O)(c1ccc(Cl)cc1F)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1 8982836 ZWVNXLJAWTXGBQ-UHFFFAOYSA-N 485.361 3.357 0 40 JGAB O=C(c1cc2ccccc2[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 9050961 YHRDDKLSQZQVQY-UHFFFAOYSA-N 499.898 3.347 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)ccc1C 9119497 FFKYKCRTOAEHGA-UHFFFAOYSA-N 472.563 3.259 0 40 JGAB CCn1c(COc2ncnc3c2cnn3-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9130014 BORRKFMKHYIYBM-UHFFFAOYSA-N 477.550 3.014 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(CC(C)C)c1=O 9130050 CMJOAJMJYLGAIP-UHFFFAOYSA-N 475.977 3.281 0 40 JGAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 9426730 MJVOURYBOMDMSX-UHFFFAOYSA-N 472.494 3.359 0 40 JGAB C[C@@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 9518958 JMWYXGUUPQTKRW-OAHLLOKOSA-N 480.366 3.495 0 40 JGAB O=C(NCCc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 9635343 DGXAZVJDAPRJBP-UHFFFAOYSA-N 470.938 3.283 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(C)cc2C)cc1 9745371 JDKXFAYWMKQSOZ-FQEVSTJZSA-N 457.596 3.300 0 40 JGAB CCOc1cc2c(cc1OCC)CN(C(=O)CCc1nc3c(cnn3-c3ccccc3)c(=O)[nH]1)CC2 9762593 PRKBUSCPGGYJSW-UHFFFAOYSA-N 487.560 3.424 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2OCc2ccccc2)CC1 10662945 UFYAYCKPMVZKPE-UHFFFAOYSA-N 455.536 3.017 0 40 JGAB CC(C)NS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1ccc(C(F)(F)F)cc1 10760946 JYWRHUWFRIHDES-UHFFFAOYSA-N 450.504 3.012 0 40 JGAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCC(NS(=O)(=O)c2cccs2)CC1 11718294 ILBWJBNCPXERBC-ZDUSSCGKSA-N 458.005 3.180 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)CC2)c(OC)c1 11918323 NTRZDJAXNZCMPZ-DEOSSOPVSA-N 488.606 3.331 0 40 JGAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12486872 NSKPYTIYAQVODO-NLFFAJNJSA-N 491.544 3.088 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@H](Cc3ccccc3)c3ccccc3)C2=O)cc1 12736609 XWKLJSCNCYCKFK-JOCHJYFZSA-N 457.486 3.091 0 40 JGAB C/C=C/c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c(OC)c1 12774098 NJLOVOPMTVJKDD-ONEGZZNKSA-N 484.496 3.058 0 40 JGAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12776633 QOZQOVQOXPUSAH-UHFFFAOYSA-N 453.347 3.302 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1NC(=O)c1cc2cccc(OCC)c2oc1=O 13010234 JZOYCGXOMUAFTD-UHFFFAOYSA-N 489.484 3.475 0 40 JGAB COc1ccc(C(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2ccc(OC)cc2)cc1 13126124 MVOIVZHVEOQZCH-NDEPHWFRSA-N 485.540 3.303 0 40 JGAB CCc1ccccc1N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 13128706 OVONEOXFXMIKJZ-IBGZPJMESA-N 463.534 3.208 0 40 JGAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495507 JORQLLYKFZWWQW-VABKMULXSA-N 480.613 3.443 0 40 JGAB COc1ccc(S(=O)(=O)NCCCN2CCc3ccccc32)cc1I 13675324 WJDCNSFOIBXDFS-UHFFFAOYSA-N 472.348 3.031 0 40 JGAB CNC(=O)c1nn(CC(=O)N(CCc2ccccc2)Cc2ccccc2)c(=O)c2ccccc12 14141057 SMZRMPRLPFTSLD-UHFFFAOYSA-N 454.530 3.028 0 40 JGAB Cc1cccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1C 15019716 WCIHAXSZNMIPIJ-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O 15512788 DMTXXZRQNVOQNM-UHFFFAOYSA-N 492.532 3.415 0 40 JGAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)NC(c1ccccc1)c1ccccc1 15634904 NCEFCUMIXHZVCZ-QFIPXVFZSA-N 496.560 3.428 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(F)cc3)C(C)C)CC2)cc1 16039373 MCZYAJWDKBDBKS-JOCHJYFZSA-N 475.586 3.314 0 40 JGAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccccc4)nc32)cc1 16839216 ONDBAGILPBULAT-UHFFFAOYSA-N 455.478 3.341 0 40 JGAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)c(Cl)c3N2)cc1 18210479 SORFIWQKLGNHPB-JKSUJKDBSA-N 487.910 3.267 0 40 JGAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308833 LYDNFHFWZAMDRY-QFIPXVFZSA-N 484.936 3.341 0 40 JGAB CN1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1 20358162 XQFFPHDADVLPPY-UHFFFAOYSA-N 466.588 3.437 0 40 JGAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccc2cc[nH]c2c1 20722293 SOQBLSDMSUGVBN-INIZCTEOSA-N 458.440 3.086 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1csc(NCc2ccccc2)n1 21466784 SBPMQRNEIRFAOW-LJQANCHMSA-N 485.587 3.132 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)C(C)C)cc1 22299475 WQTKFHIBJLAMPT-YRNRMSPPSA-N 460.600 3.154 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)CC1 23635287 PSZMBYBMMPKDQP-INIZCTEOSA-N 455.536 3.262 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(Cc4ccncc4)CC3)nc3ccccc32)cc1 23955554 DTJHDYYNRRNUCW-UHFFFAOYSA-N 483.572 3.066 0 40 JGAB CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)Oc2ccccc21 30853496 CSKPTAZVQPXPRF-QHCPKHFHSA-N 470.522 3.248 0 40 JGAB O=C(CNC(=O)c1ccc(SCc2cn3ccccc3n2)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 32754189 LTSSBMCFYLXZSC-UHFFFAOYSA-N 472.530 3.165 0 40 JGAB CCc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)cc(=O)oc2c1 32946834 GGKCLXGDXZZSBB-LJQANCHMSA-N 471.531 3.170 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 33936722 CPLMCQFEBHQNQE-RCZVLFRGSA-N 470.577 3.458 0 40 JGAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1cccc(Cl)c1Cl 34878692 LCMYWGJNRBJRLF-ZDUSSCGKSA-N 489.450 3.444 0 40 JGAB O=c1ccn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2O)c(=O)[nH]1 35643740 SERBFLXSXXCIFH-RMTZWNOUSA-N 470.525 3.194 0 40 JGAB in-vitro O=C(Cn1nc2c(c1NC(=O)C(=O)c1c[nH]c3ccccc13)CSC2)NCc1ccccc1 38666437 LGTDORJFVADPLF-UHFFFAOYSA-N 459.531 3.249 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945919 HCMNSWZHNJVUDV-JOCHJYFZSA-N 484.959 3.368 0 40 JGAB CCOC(=O)CCN(Cc1cccnc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 58003782 BKPDANFBDPTVSY-UHFFFAOYSA-N 472.545 3.290 0 40 JGAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 58162935 QUMYCEHQVXPJSZ-KRWDZBQOSA-N 469.517 3.227 0 40 JGAB C[C@H](C(=O)N1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1)S(=O)(=O)c1ccc(F)cc1 58307538 JOBSWZQVUWMSNX-CVEARBPZSA-N 465.522 3.187 0 40 JGAB COc1cc2nc3n(c(=O)c2cc1OC)[C@H](CS(=O)(=O)c1ccc(Br)cc1)CS3 67204739 ATJAFQUXJHKTDI-LBPRGKRZSA-N 497.392 3.297 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1F 67218640 LMQVHXJSMVBBMH-UHFFFAOYSA-N 457.458 3.448 0 40 JGAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)Nc1cc(F)ccc1F 97654831 NVFVJKAVDPQMRP-XDHOZWIPSA-N 451.389 3.391 0 40 JGAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 100922482 IVPGAULDPUIBKM-ZTALVMEUSA-N 498.626 3.409 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1F 195534090 NWQIZGNWKHMNNR-IIKUQEDVSA-N 472.557 3.183 0 40 JGAB COc1ccccc1CN(C)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 216476799 ALEDVFLWUIUHBT-UHFFFAOYSA-N 482.558 3.320 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223077485 PWCMBNFZRZIROM-HXUWFJFHSA-N 499.555 3.333 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223623213 PRAXNJWYRAARSL-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 223889659 RQIUJOYOIWKEGW-UHFFFAOYSA-N 494.520 3.276 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1 224234029 OHDKWJBWSCBTGP-IBGZPJMESA-N 494.057 3.458 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225697192 YECXKXYZKHTCFU-HXUWFJFHSA-N 491.629 3.356 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCOCC1 225742213 HGFVVPBFTVXPQU-QGZVFWFLSA-N 474.579 3.001 0 40 JGAB CN(CCc1ccccn1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)cc2F)[C@@H]1O 257209370 BQCUCORAMIBOEO-YJMBLLCNSA-N 463.525 3.308 0 40 JGAB Cc1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)nc(N2CCOCC2)n1 257234298 GSXGKTLLHKDCLB-IBGZPJMESA-N 465.529 3.359 0 40 JGAB C[C@H]1Cc2ccccc2N1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260901636 MQFFZUPTEOPRIH-AZUAARDMSA-N 459.587 3.184 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)C1CCCCC1 408635549 DKWRPXWTMATRAR-UHFFFAOYSA-N 474.579 3.372 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408662935 NAGYPWICRIPJDF-RYFDGZFISA-N 474.513 3.355 0 40 JGAB C[C@H](NC(=O)COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1 408668192 VBGQPQYTQMZCEV-CIDHXGGFSA-N 494.547 3.299 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408862500 KNOCHOTWNAIDQN-PRWBYUBPSA-N 469.994 3.407 0 40 JGAB O=C1CC[C@H](C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)n2cccc21 557247814 WJDPEGOIAAOWPA-AOYPEHQESA-N 470.573 3.208 0 40 JGAB Cc1nc2c(c(O)nn2C)c(C)c1CC(=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 591078701 SOVTZQFPTBNJBY-INIZCTEOSA-N 464.501 3.429 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1 919235 LTYIFZAUOSBDKC-UHFFFAOYSA-N 484.530 3.177 0 40 JGAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(NC(=O)OC)cc3)C2)cc1 953328 YKGJGFBDJGVUBE-MRXNPFEDSA-N 461.540 3.303 0 40 JGAB COc1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)nc(OC)n1 1085186 KTSLBEQHJFUADA-NXEZZACHSA-N 450.706 3.443 0 40 JGAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2 2974400 KQZADEHRMCFWEV-UHFFFAOYSA-N 469.519 3.393 0 40 JGAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(C(=S)NCc2ccccc2)CC1 3329972 IXECJJVKULEATD-UHFFFAOYSA-N 488.860 3.484 0 40 JGAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N[C@@H]1CCS(=O)(=O)C1 3530852 OKOIIOSYVSQRHY-MRXNPFEDSA-N 458.923 3.015 0 40 JGAB CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)C4CCNCC4)C[C@H]2C(=O)N3)cc1 3840474 OWXFKGQCCNCVRO-CVDCTZTESA-N 478.618 3.117 0 40 JGAB biogenic,in-vitro COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)cc1C(=O)O 8965788 TYDMGTSTMFATOI-UHFFFAOYSA-N 458.945 3.148 0 40 JGAB COC(=O)c1ccc(CNC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1 9258633 PGFGWZSUJAJPDW-HXUWFJFHSA-N 474.941 3.131 0 40 JGAB COc1cccc([C@@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1O 9348388 RZBFNZKFVIPXAB-QHCPKHFHSA-N 461.518 3.275 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nnc4ccccn34)CC2)cc1C 9646095 LAWUDNLEEQAYGT-NRFANRHFSA-N 467.595 3.111 0 40 JGAB Cc1ccccc1N(CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)S(C)(=O)=O 9948960 DSJNLJFSZPWSBI-UHFFFAOYSA-N 453.568 3.385 0 40 JGAB O=C(COC(=O)c1cc(Cl)c2c(c1)OCO2)Nc1cc2c(cc1Br)OCCO2 10713882 MIIWTJBXPHSYJJ-UHFFFAOYSA-N 470.659 3.398 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc(C3CC3)nc2n(C)c1=O 11758112 JADJPSMFNKIVEO-UHFFFAOYSA-N 499.902 3.308 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1 11859885 ZYZGIDNIIMJZPB-NRFANRHFSA-N 474.542 3.371 0 40 JGAB CN(CC(=O)Nc1ccccc1I)Cc1ccccc1N1CCOCC1 12516940 NVWHPLTUFIXIMR-UHFFFAOYSA-N 465.335 3.198 0 40 JGAB COc1ccc(/C=C/C(=O)O[C@@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)N1CCOCC1 12607939 ZEOFBJFSNOTIPO-PUHSMXRQSA-N 494.569 3.457 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 12741042 SWUKMPBMQNQAGZ-NRFANRHFSA-N 472.998 3.380 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)NC3CC3)c3ccc(F)cc3)CC2)cc1 12746254 NRISJIYHJKLDEU-HSZRJFAPSA-N 459.587 3.275 0 40 JGAB C[C@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 13058183 SYQBVXMFEFDLOL-DLBZAZTESA-N 469.529 3.278 0 40 JGAB O=C(c1ccco1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 13083912 IVIKYSRXFUSOLL-KRWDZBQOSA-N 456.524 3.134 0 40 JGAB O=c1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)nc2sccn12 13097858 USKRMIYEYPWPIV-UHFFFAOYSA-N 489.604 3.273 0 40 JGAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(OC)cc1OC 13501860 WEKWCYPTWRLIQK-UHFFFAOYSA-N 462.572 3.217 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccc(C)cc2)CC1 13565418 BDSUIKHGEWQSAB-UHFFFAOYSA-N 455.536 3.114 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]3C=C(C)c4ccccc4N32)cc1 13654812 DQESSOZUHYOCGP-SXGYVVAPSA-N 472.541 3.332 0 40 JGAB CS(=O)(=O)N1CCC(Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CC1 14114366 ARZGYAVJKMOVEO-UHFFFAOYSA-N 493.680 3.088 0 40 JGAB Cc1cc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c2ccccc2)no1 16128655 PMBWPHQBSMHZPL-LHSJRXKWSA-N 469.519 3.230 0 40 JGAB COc1ccc(C)c2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12 16838880 KREQYJUEPQCSBB-UHFFFAOYSA-N 480.011 3.389 0 40 JGAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Cl)CC3)ccc1F 17011146 TTWCOYLJZUZGPA-UHFFFAOYSA-N 452.935 3.441 0 40 JGAB CC(C)CCC[C@H](C)NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C 19356160 NZNNVTKIKDGAIC-BVZFJXPGSA-N 457.571 3.248 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1cccc(Cl)c1 19817727 UUEQHMLUKXKPJM-VQTJNVASSA-N 458.921 3.008 0 40 JGAB O=C(c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1)N1CCN(c2ccc(F)cc2)CC1 20479474 OVCDTCVNPOXNQI-UHFFFAOYSA-N 491.542 3.285 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(Br)c1 20674997 PFGGTRDLMFLXFL-RTBURBONSA-N 456.340 3.214 0 40 JGAB Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1Cl 22783695 GCAQITKQIFCUJH-UHFFFAOYSA-N 467.961 3.206 0 40 JGAB CCN(CC)CCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(S)nc2c1 23212059 WJGTYJOEARIQQO-UHFFFAOYSA-N 454.596 3.204 0 40 JGAB COc1cccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)c1 23425831 NXOUIMDAUJEKHV-UHFFFAOYSA-N 465.623 3.347 0 40 JGAB O=S(=O)(Cc1ccccc1)N1CCN(Cn2c(SC(F)F)nc3ccccc32)CC1 23908836 MXYRIFVVERDJHM-UHFFFAOYSA-N 452.552 3.456 0 40 JGAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 23936696 DXDQFPGFKJKMSV-FQEVSTJZSA-N 481.618 3.107 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)N2CCOCC2)cc1 25479885 WUBNLDRYVATLPT-XMMPIXPASA-N 479.577 3.141 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)n1 30851768 JLTGTNDTUJHZAY-UHFFFAOYSA-N 466.972 3.490 0 40 JGAB Cc1ccccc1-n1cnnc1SCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 32870966 BQUDCRBCSJCAAG-UHFFFAOYSA-N 471.608 3.481 0 40 JGAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 36312389 BZBMBIAEHFOQAU-FQEVSTJZSA-N 483.700 3.279 0 40 JGAB O=C(CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1)Nc1ccccc1Cl 36385141 JJVPDPCHZMVWKT-ZHACJKMWSA-N 495.023 3.375 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(N2C(=O)CN(C)C2=O)c1 36394500 HIJNMCXCBLEMEB-UHFFFAOYSA-N 498.495 3.142 0 40 JGAB CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1cc(F)ccc1OC 39986327 PDWFKNDZHOYUPU-UHFFFAOYSA-N 463.300 3.385 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)Nc1ccccc1F 40050373 KANIADSHKCNKCR-UHFFFAOYSA-N 498.579 3.139 0 40 JGAB Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2CC(=O)C(C)(C)C)n(C)c1=O 56966694 GARCLYVBNBBWOQ-UHFFFAOYSA-N 487.604 3.251 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCCCc1ccccc1 57426772 XJKMFKCCORRCOS-UHFFFAOYSA-N 451.523 3.161 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)cc1 57607282 WPUFQBJUNIEQRQ-QHCPKHFHSA-N 474.565 3.061 0 40 JGAB Cc1ccc(NC(=O)C(=O)NCc2cccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)c2)cc1C 59483874 PDMASUHTOHWANY-UHFFFAOYSA-N 486.572 3.430 0 40 JGAB C[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)CN1CCCC1=O 62566442 PSUMHNGKJZAUNE-HNNXBMFYSA-N 483.512 3.495 0 40 JGAB Cc1sc(=O)n(CC(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)c1-c1ccc(F)cc1 62637818 SYSWBWLEGKZNLA-UHFFFAOYSA-N 491.610 3.169 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c1OC 67218084 HOLIKXHXHQBHCN-UHFFFAOYSA-N 485.949 3.201 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)c(OC)c1 67218811 NQZVQIQINPYSAT-UHFFFAOYSA-N 486.488 3.177 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287546 FDCBFMJEGBHLJB-RUZDIDTESA-N 494.592 3.087 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1 67300498 GPSHLGZTOQGQPV-UHFFFAOYSA-N 469.925 3.222 0 40 JGAB O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cccc2cccnc12 70005399 RPVDMQMWSFOLHC-UHFFFAOYSA-N 452.518 3.168 0 40 JGAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OCC)cc3)c2C)c1 71327333 OHCZUPKERRNUQT-UHFFFAOYSA-N 451.483 3.053 0 40 JGAB Cc1cc(C)n(C)c(=O)c1C(=O)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 85879901 ZJGBCHIISGISFT-RBBKRZOGSA-N 450.583 3.249 0 40 JGAB biogenic COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(C)nc4c3c(O)nn4C)ccc2C)cc1 95851192 AVTQNHMQSXLLRR-UHFFFAOYSA-N 481.534 3.352 0 40 JGAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)N(Cc2ccccc2)C(=O)N=C1O 96298537 DOCFZSCSWDVYBE-NFQMXDRXSA-N 485.544 3.413 0 40 JGAB CN(C)C(=S)/N=c1/ss/c(=N/C(=S)N(C)C)n1-c1ccc(Cl)c(Cl)c1 104276842 HOCWQBLTOMMNSQ-HBKJEHTGSA-N 452.483 3.402 0 40 JGAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@H]3[C@H](C(=O)O)[C@@H]12 169693196 ZMJMJBZJCZCMAU-MRULSXASSA-N 480.361 3.307 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222507761 DCZKDINFYSPFJJ-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2c(OC)cccc2OC)C1 222595992 ZTYZHEFBMDHZPG-OAHLLOKOSA-N 482.986 3.083 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3c(OC)cccc3OC)cc2)cc1 222696905 RVGYQJASMDZDCL-UHFFFAOYSA-N 486.546 3.208 0 40 JGAB Cc1ccc(CN(CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)S(C)(=O)=O)cc1 223544379 SHZCOFMDYTWWHP-UHFFFAOYSA-N 470.595 3.421 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223579984 FACUWKHXUADZHM-OAQYLSRUSA-N 477.602 3.315 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224152061 VWZPLPQVQSKFTM-OAQYLSRUSA-N 480.030 3.358 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224323662 ULOQEIKHIRJVNM-NRFANRHFSA-N 480.030 3.358 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224494165 YOYFHDWTGLUSPZ-IBGZPJMESA-N 494.057 3.338 0 40 JGAB Cc1ccccc1CN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C 225493001 GXEPWAYADLEEHE-SFHVURJKSA-N 480.030 3.211 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1 260806504 RYVOTCAGAVNKNU-OAQYLSRUSA-N 485.650 3.400 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260899193 NQTKJKZXCVQADH-JOCHJYFZSA-N 487.666 3.301 0 40 JGAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OC 408585715 IQOXEDHGMFXSHA-UHFFFAOYSA-N 453.948 3.428 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1ccccc1Cl 408658789 IWYCMLLVXZNCMR-FJAKRLOMSA-N 450.878 3.447 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1 408660994 AJXUCIJHOBMXBM-UHFFFAOYSA-N 472.494 3.171 0 40 JGAB O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc2c3c4c(ccc13)C=CCC4=CC2 575408825 VISZCCCHHXRQSJ-UHFFFAOYSA-N 495.572 3.467 0 40 JGAB Cc1ccc(OCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(Br)c1 938256 BCPSUENFRNYIIS-UHFFFAOYSA-N 456.343 3.032 0 40 JGAB Cc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2134678 XSOZSNCTPXARBQ-JLTOFOAXSA-N 464.474 3.176 0 40 JGAB biogenic COC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)sc2c1CCCCC2 3423255 ZZTAEHWHAKRXJL-RUZDIDTESA-N 481.574 3.222 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc2c(c1)OCO2 3597849 OKMTYOBBCNJLTF-UHFFFAOYSA-N 452.488 3.428 0 40 JGAB CC(=O)[C@@H]1[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 4436360 AYGNXWODYGPIQA-HHXXYDBFSA-N 450.442 3.411 0 40 JGAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 8582831 BLYMAJLIXHFEIA-IBGZPJMESA-N 450.568 3.266 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCC1 8692593 XTGKRJLDHMHYJF-QFIPXVFZSA-N 473.595 3.263 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2C)c1 8692836 LGEBEDOYXCYCGF-UHFFFAOYSA-N 465.988 3.415 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cs1 8861838 VVOSKXAFGRMSRI-UHFFFAOYSA-N 491.660 3.450 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cc2ccc(OC)cc2)CC1 9128374 YDFHFHUMPJNGTF-UHFFFAOYSA-N 488.654 3.049 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)N3CCC(C(N)=O)CC3)n2-c2ccc(Cl)cc2)cc1 9285558 WADGTGIEXORRLN-UHFFFAOYSA-N 485.997 3.412 0 40 JGAB Cc1oc2cc(O[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9336600 IADOVLPIRZMDOV-IRXDYDNUSA-N 471.531 3.307 0 40 JGAB COc1ccc(C)cc1-n1nnnc1S[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O 9441508 VXZANCVXAUGTBX-LJQANCHMSA-N 455.515 3.432 0 40 JGAB Cc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@H](C)O)cc(=O)oc2c1C 9465809 ORYZOSRHOXEIDP-XDHUDOTRSA-N 495.553 3.334 0 40 JGAB CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519102 MSWKORZTNRJGRS-KRWDZBQOSA-N 489.532 3.040 0 40 JGAB C[C@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1 9519253 KLNMHQQMRFBYOR-INIZCTEOSA-N 493.951 3.081 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 9578983 YIMDCRVJWQGEFQ-QHCPKHFHSA-N 469.607 3.091 0 40 JGAB Cc1cc(C)n(-c2ccc(C(=O)O[C@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)n1 9588056 VDJCSCUBMXJUDQ-GOSISDBHSA-N 484.578 3.232 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9647800 ZNELMTDTJBTNCQ-XUZZJYLKSA-N 465.506 3.323 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3ccccc3F)cc2)cc1 9669548 OSKCONONXIKIGV-UHFFFAOYSA-N 499.564 3.347 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)NC(=O)N[C@H]1c1ccccc1 9683120 JLOXWADORQOKIR-OFVILXPXSA-N 493.541 3.030 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1 9691899 WOKIXLDSKZKZTH-UHFFFAOYSA-N 466.563 3.181 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)NC(=O)N[C@@H]1C 9783617 FVIMJWGFVVVVTF-WTNCMQEWSA-N 476.892 3.048 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 9885237 DRKVEDTUQQYBBL-UHFFFAOYSA-N 461.551 3.004 0 40 JGAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 12521253 JLTUHEKCPJSLPI-HNNXBMFYSA-N 453.358 3.467 0 40 JGAB CCCn1c(CCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)nc2cc(S(N)(=O)=O)ccc21 12530552 DMBLRPYBDXNMNC-QGZVFWFLSA-N 480.594 3.089 0 40 JGAB O=C(COC(=O)c1ccc(-n2cccn2)nc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 12557808 AVAYFBLNZVHRMQ-UHFFFAOYSA-N 496.571 3.385 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12727566 MNADCDAQURGHPW-ZEWVGQQJSA-N 490.535 3.152 0 40 JGAB O=C(CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(=O)Nc1ccccc1 12798018 MAXQFZKPYYHHKV-UHFFFAOYSA-N 494.573 3.010 0 40 JGAB O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NC[C@H](c1ccco1)N1CCCCC1 12975180 ZUMUJYIOVYGLEX-QGZVFWFLSA-N 473.517 3.310 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N(Cc2ccccc2F)C2CC2)CC1 12993058 TZRWQOKSMIBJGZ-UHFFFAOYSA-N 453.514 3.396 0 40 JGAB Cc1cccc(-n2ncc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2C)c1 13015403 KLOYEDNEGNIBKO-UHFFFAOYSA-N 458.971 3.289 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13678945 WJBVSCAYRSGIMV-DEOSSOPVSA-N 466.559 3.152 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1=O 14252111 OEHRCLNAIWBHAL-VWLOTQADSA-N 493.589 3.015 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)CCCc5ccccc5)CC4)ncnc32)cc1 15884081 OPIUPQFOVFVEDB-UHFFFAOYSA-N 471.565 3.281 0 40 JGAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccccc2O)CC1 15933638 SIMFQBQIMJCDOE-UHFFFAOYSA-N 455.511 3.295 0 40 JGAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cc(C)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969811 RXRYIIZTKXZRTH-PBQROFAYSA-N 484.021 3.365 0 40 JGAB biogenic CCOc1ccc(OCC)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC)c1 17365696 ITOIKZQAYCCUNP-UHFFFAOYSA-N 478.567 3.156 0 40 JGAB CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 17975969 RCJCAVHTCVWBRN-AUKGUFSJSA-N 460.324 3.007 0 40 JGAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 20018930 GQBSBRTXPUCILE-LJQANCHMSA-N 498.601 3.481 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 20495399 LRTOQOCSYJDSKF-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1)Nc1cccc(F)c1 20860944 KQYPVBKCJXSLIY-UHFFFAOYSA-N 453.904 3.126 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898416 VBJSFDOINXATBY-UHFFFAOYSA-N 455.580 3.103 0 40 JGAB O=C(CN1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Cl 22790794 CFQZWPIXMZLGEM-JOCHJYFZSA-N 499.011 3.031 0 40 JGAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCOCC2)cc1 23989908 XXBJPBAGPBGQJH-ZJSXRUAMSA-N 466.582 3.129 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 25435778 RMLDZFYMCGYPDT-UHFFFAOYSA-N 467.566 3.365 0 40 JGAB C[C@]1(CSc2ccccc2C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)NC(=O)NC1=O 28063873 GASBJYSCVWHRIW-NBGIEHNGSA-N 481.574 3.287 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3Cc4ccccc4O3)ccc2OC)cc1 29637216 COZRPKJBVQVLIM-OAQYLSRUSA-N 454.504 3.447 0 40 JGAB O=C(c1cccs1)N1CCC[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1 32755511 DSADOGQQJNFUAN-OAHLLOKOSA-N 452.502 3.363 0 40 JGAB CC1CCN(c2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCO4)n2C2CC2)CC1 32883919 QSMKXLRULKMNHE-UHFFFAOYSA-N 458.544 3.018 0 40 JGAB CCn1c(CCC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 40013447 LWOACEDEMNZPQE-QFIPXVFZSA-N 494.621 3.479 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C(F)(F)F)C2=O)cc1 40032253 GBDYDNXQBIXFHL-JTSKRJEESA-N 474.439 3.068 0 40 JGAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)nc23)c1 49008442 JXOVWLTVHYMBPV-UHFFFAOYSA-N 459.384 3.349 0 40 JGAB COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(OC)cc4OC)c32)cc1 49543216 NYVPAQWAZXGZPQ-MRXNPFEDSA-N 450.447 3.453 0 40 JGAB biogenic C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698538 YDBOOBARUFZKJK-NHCUHLMSSA-N 491.679 3.492 0 40 JGAB Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(CCN3CCC(C(N)=O)CC3)cc2)c1 58306617 ALLKPRYEFUGAKT-UHFFFAOYSA-N 478.622 3.295 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67208273 BXODECUGZLVTTB-UHFFFAOYSA-N 466.295 3.162 0 40 JGAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCOc4ccc(C)cc43)c2=O)c1 67673527 XJZZJWNSLQXPFE-UHFFFAOYSA-N 491.569 3.406 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)cc1 96585710 FQDYBNMSDFSLFN-ALDSOSFCSA-N 479.558 3.291 0 40 JGAB CCOC(=O)C1=NN(C(=O)Nc2ccccc2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 100914090 YPCUATVOJGYEHQ-DOTOQJQBSA-N 474.395 3.030 0 40 JGAB COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1O 102765590 JDDXPORSFCQZGP-AOHZBQACSA-N 460.486 3.456 0 40 JGAB COc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2cc(OC)ccc2OC)c1 102820732 DOCOILQAHQITAB-LJQANCHMSA-N 450.451 3.145 0 40 JGAB O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 217603779 MATJXMNZTLPUPO-RZVQEUNXSA-N 490.990 3.038 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccccc2)cc1 223494442 PQNZYGRMYPEGDW-UHFFFAOYSA-N 464.594 3.493 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224154762 MOTMERLCUFNDCD-IBGZPJMESA-N 477.602 3.090 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225438327 WFKWVKZVCZIRQW-IBGZPJMESA-N 477.602 3.152 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 230074979 HHWNPUAJLUNFAP-BQJUDKOJSA-N 497.429 3.228 0 40 JGAB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245229826 GRSNZIXTAIBHDL-MNGFJMBLSA-N 498.535 3.328 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21 257322247 WFEQYRIGQZMNBQ-LTVJSUHTSA-N 463.534 3.069 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4sncc4c3)C2)c1 260743303 OPLLNBSRSUZOPH-AWEZNQCLSA-N 461.565 3.353 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3C(C)C)C2)cc1 260917449 DJEYREPXOAMLKL-IBGZPJMESA-N 460.596 3.415 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 408642952 PXJHYXVZSWTYNU-MUEMSNEXSA-N 458.514 3.489 0 40 JGAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1 408651283 DBZOEFFVXLONJE-JOCHJYFZSA-N 485.540 3.189 0 40 JGAB Cc1ccc(C(=O)N[C@H](CC(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)c2ccccc2)cc1 519245995 USWFGUJYTGZNEH-ISKFKSNPSA-N 461.537 3.456 0 40 JGAB C[C@@]1(c2ccc(CNC(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)cc2)NC(=O)NC1=O 570262361 LZQXEEPBHHQWEE-MHZLTWQESA-N 483.528 3.266 0 40 JGAB Cc1noc(C)c1CCC(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 618256806 MCSOBLSBTZGCFW-UHFFFAOYSA-N 465.520 3.451 0 40 JGAB COc1ccc(NC(=O)c2cnn3c2CN(C(=O)COc2cc(F)ccc2F)CCC3)cc1 1565556711 SBXQZSNMIODGFI-UHFFFAOYSA-N 456.449 3.234 0 40 JGAB O=C(C1CCC1)N1CCC[C@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)C1 1334831 JPMKHFDKILEGOR-ZDUSSCGKSA-N 461.353 3.376 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O 2135883 LJJNMCZVQRQBTJ-PWECECGKSA-N 496.560 3.391 0 40 JGAB biogenic O=C(NCCc1ccccn1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 6343172 NRMNLMPOSCBTPY-QHCPKHFHSA-N 482.993 3.465 0 40 JGAB CC[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6821233 YKYQYDXVRLEELE-MRXNPFEDSA-N 471.970 3.219 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094899 GELWVBDENRQJDA-HXUWFJFHSA-N 472.950 3.275 0 40 JGAB O=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9438534 ZBZRZFJRPYKRSR-UHFFFAOYSA-N 453.520 3.205 0 40 JGAB C[C@@H](NC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 9576580 PHYDPJDCFKUPPF-PGYGNJIDSA-N 492.041 3.418 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 9584342 YYGVIRDPYABCKP-GOSISDBHSA-N 468.531 3.090 0 40 JGAB Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 9588254 PAENLEILQGYHGD-UHFFFAOYSA-N 464.971 3.296 0 40 JGAB O=C(CNCCO)N1N=C(c2cn(-c3ccccc3)nc2-c2ccccc2)C[C@@H]1c1ccco1 9781704 TUXYYMJQJVFWMN-HSZRJFAPSA-N 455.518 3.392 0 40 JGAB COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4cccs4)nn23)cc1OC 9829167 WRSQJXSIAGSKDS-UHFFFAOYSA-N 455.565 3.321 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1Cc1ccccc1 9885590 HECLZINNJGWSCA-UHFFFAOYSA-N 465.575 3.349 0 40 JGAB O=C(NC1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1)c1ccccc1 10781104 ZRCNOAQTSLVYJB-RUZDIDTESA-N 455.558 3.449 0 40 JGAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccc(F)cc4)nc32)c1 11695401 NBROGNCOGZLIHA-UHFFFAOYSA-N 473.468 3.480 0 40 JGAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCC(NS(=O)(=O)c2cccs2)CC1 11720030 GGPUEXCVIAIJTE-CQSZACIVSA-N 472.032 3.488 0 40 JGAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(OC(C)C)cc2)c2cccnc2)cc1 11907068 DOYQZKXBXZIWRI-QHCPKHFHSA-N 490.603 3.371 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)cc2)n1 12063476 MMDANWIIFHADHF-UHFFFAOYSA-N 496.936 3.037 0 40 JGAB COc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)c1 12140652 RXFQXGFTIYGYEK-UHFFFAOYSA-N 483.571 3.027 0 40 JGAB COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(=O)n(Cc4ccccc4)n3)n2)cc1 12530286 BWVMCBKCTKSVOX-UHFFFAOYSA-N 476.514 3.219 0 40 JGAB Cc1nc(SCC(=O)c2cc(C)n(C3CC3)c2C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 12592554 FIHCRSWFRWRVKM-UHFFFAOYSA-N 455.584 3.183 0 40 JGAB Cc1ccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)c(C)c1 12708862 HRESFNMEZGHFEK-JTYJAPAGSA-N 489.613 3.466 0 40 JGAB CNC(=O)c1ccc(CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1 12799832 BRUVCKLAYQTKJP-UHFFFAOYSA-N 451.596 3.008 0 40 JGAB COc1cc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)ccc1OCC(N)=O 12819996 HBMHVKANEJICQN-MRXNPFEDSA-N 466.534 3.359 0 40 JGAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 12924982 PYMKYJVZKHRDPN-SANMLTNESA-N 450.579 3.394 0 40 JGAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 13058108 GLFFDUIYBJYUDC-GJZGRUSLSA-N 487.557 3.422 0 40 JGAB O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13083681 BJSTXOQSPUUNMB-OAHLLOKOSA-N 450.449 3.273 0 40 JGAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)[nH]n2)c1 13121727 DAMDPWXBVBRSKB-UHFFFAOYSA-N 464.507 3.242 0 40 JGAB COCCN(CC(=O)Nc1cc(C)nn1-c1ccccc1)Cc1nnc(-c2cccs2)o1 13163892 UZUHWCIBDMOHEA-UHFFFAOYSA-N 452.540 3.379 0 40 JGAB COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c1OC 13504075 LUVXCDGMWRZQER-OAQYLSRUSA-N 454.550 3.496 0 40 JGAB COc1cc(Br)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O 13896427 PIIPPRBTGJWKKC-NVNXTCNLSA-N 460.284 3.003 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)CC2)cc1OC 14077227 YNDKXJWBKUQIJA-BJMVGYQFSA-N 484.496 3.269 0 40 JGAB COc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14229036 CQFDXHFOHQCRKQ-INIZCTEOSA-N 468.531 3.393 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)c(C)c1 20004721 DBMUAZLXKAPMLR-JOCHJYFZSA-N 465.575 3.239 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccccc1OC 20308351 XMSHEDJVWYBICV-HSZRJFAPSA-N 464.518 3.078 0 40 JGAB CN(C)CCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1 20869225 HDXQUYQJTZLAMP-UHFFFAOYSA-N 486.040 3.436 0 40 JGAB COc1cccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)c1 22743174 LHKHHPDBRQKVMA-UHFFFAOYSA-N 485.606 3.418 0 40 JGAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(-c2ccccc2)cc1 22851231 DQGJIJRGPPJJPZ-QHCPKHFHSA-N 466.559 3.434 0 40 JGAB C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCN(CCc2ccccc2)CC1 22931590 JYWHXCRYUTZIGH-KRWDZBQOSA-N 460.500 3.239 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(CCOc3ccccc3)CC2)Cc2ccco2)cc1 23642220 XLFNHVPTWNOFQB-UHFFFAOYSA-N 497.617 3.002 0 40 JGAB COc1ccc(NC(=O)Cn2ncc(Br)c(Br)c2=O)cc1Cl 24037517 QBVDZPSKRXHGHD-UHFFFAOYSA-N 451.502 3.069 0 40 JGAB CCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2scc(-c3ccccc3)c2c1=O 24716451 XCRMNHXZUOEFJB-UHFFFAOYSA-N 486.663 3.464 0 40 JGAB O=C(Nc1cccc(Cl)c1N1CCOCC1)[C@H]1CS[C@@H](Cc2ccc(F)cc2)C(=O)N1 25463628 PXFPBSISQFUFST-MOPGFXCFSA-N 463.962 3.097 0 40 JGAB COc1ccc(CCCN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OC 31496270 SNBANIQSEMDQKL-UHFFFAOYSA-N 454.976 3.312 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 32778062 WKIRAGREAQTASV-HSZRJFAPSA-N 452.580 3.383 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3ncccn3)C2)cc1 32796494 BCAYKTXINNGZSO-HXUWFJFHSA-N 465.579 3.152 0 40 JGAB COc1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3SC(F)F)C2=O)cc(OC)c1OC 32882817 MCSLNXQWGYSKFK-JOCHJYFZSA-N 495.504 3.433 0 40 JGAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Oc2ccccc2)cc1 44848922 UPXDBXAHAXFDSW-UHFFFAOYSA-N 474.560 3.301 0 40 JGAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC 44900347 RKQVMEONVWPTCV-MRXNPFEDSA-N 464.559 3.262 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1 57504022 WOGFDEWSXSDJIB-UHFFFAOYSA-N 454.446 3.054 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1OC 67218839 MUCJLPNYQMVKPS-UHFFFAOYSA-N 486.488 3.177 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(C)cc4)CC3)nc2N)cc1Cl 71771629 JABINNFIRLLLMF-UHFFFAOYSA-N 473.986 3.189 0 40 JGAB Cc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1 89637146 NGPHDSNGWQRBAM-XDJHFCHBSA-N 458.561 3.012 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1N1C(=O)CCC1=O 223223986 JVJURUPBXSJIAZ-QGZVFWFLSA-N 458.536 3.238 0 40 JGAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3cccc(OC)c3)no2)cc1 223390350 PJZYRNHYOBMGCC-STZFKDTASA-N 474.473 3.434 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223693162 XDRWMENOOQWNIV-UHFFFAOYSA-N 470.547 3.449 0 40 JGAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1 223886802 UBEPRXPKWHNYOZ-QFBILLFUSA-N 499.054 3.163 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224790661 UYSMXPHXZSUSNK-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224951381 RHBQLPJQFZPFSF-DEOSSOPVSA-N 487.666 3.383 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)c1C 225809624 UTGDIAHBUOLECV-UHFFFAOYSA-N 465.566 3.477 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)C2CCCCC2)cc1OC 226013284 HRDQTGQJEMBVNA-UHFFFAOYSA-N 474.579 3.453 0 40 JGAB CC1(C(=O)N2CCC[C@]3(CC2)CN(Cc2ccccc2)C(=O)O3)CCN(c2ncccn2)CC1 257267040 MFSJESXVYMTVBH-SANMLTNESA-N 463.582 3.487 0 40 JGAB CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)C1 260658762 FTOOPKHKNLWTSJ-GYKGCMEESA-N 464.638 3.141 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 260802604 POGBYZKTHFFMTB-OAQYLSRUSA-N 485.650 3.134 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408577931 JLOKYYBJNSMANA-REWPJTCUSA-N 479.577 3.223 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1Cl 408627711 OZUWPURIJDXXDF-UHFFFAOYSA-N 472.954 3.070 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1 408660123 KWDUKUAJPFDAMJ-UJUVCNOISA-N 477.517 3.366 0 40 JGAB COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409232536 QTCSEQRIFWZVOG-LICLKQGHSA-N 459.296 3.402 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409265874 WLBDNPOSMAPXCR-UHFFFAOYSA-N 450.004 3.316 0 40 JGAB CCN1CCN(C(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 409311301 FVAUWXRJAXUXCL-UHFFFAOYSA-N 467.994 3.143 0 40 JGAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ncccc3C)CCO2)C1=O 643557875 YOVMNHTZLAXSDM-AREMUKBSSA-N 451.567 3.255 0 40 JGAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1C 889849 KJMBXAZYMVLAQD-RDPSFJRHSA-N 456.550 3.463 0 40 JGAB CCC[C@@H]1CCc2c(sc(NC(=O)c3c(I)cnn3C)c2C(N)=O)C1 2782558 XKKZPJXSWYWMFD-SECBINFHSA-N 472.352 3.342 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCOC(=O)c2ccc(-c3ccccc3)cc2)c1 3214810 CWZNOXYFBJOYSV-UHFFFAOYSA-N 452.532 3.191 0 40 JGAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)cc1 3352958 WIUCXNHWMAGZKT-NRFANRHFSA-N 450.322 3.128 0 40 JGAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4ccc5c(c4)OCO5)cc3C2=O)c1 3471867 IRTPKHBOJHTABS-UHFFFAOYSA-N 486.480 3.306 0 40 JGAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3476983 BZYYMHRRRPWBGF-UHFFFAOYSA-N 463.559 3.113 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 3509532 CYVXRRPWBVYYLP-UHFFFAOYSA-N 461.470 3.171 0 40 JGAB COCCn1c(SCC(=O)N2CCCC2=O)nc2scc(-c3ccc(F)cc3)c2c1=O 3548393 SVVKSHSSPMIKLA-UHFFFAOYSA-N 461.540 3.152 0 40 JGAB CC[C@H](C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN[C@H](C)CC)cc2)cc1 4917199 WUJXWWBIKAFXTA-HDICACEKSA-N 474.627 3.173 0 40 JGAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6501047 SDCRPRJJMXKNKI-INIZCTEOSA-N 478.018 3.348 0 40 JGAB CCN(CC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21 8593195 QVNCSPQLVMTXPA-UHFFFAOYSA-N 470.595 3.292 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 8724756 GYKNQFWJPGDUGZ-UHFFFAOYSA-N 476.606 3.486 0 40 JGAB CCCCn1c(=O)c2oc3ccccc3c2n(CC(=O)Nc2ccc(OC)c(OC)c2)c1=O 9116531 LOKAMGVKASVZOE-UHFFFAOYSA-N 451.479 3.365 0 40 JGAB CCc1ccc(N2C[C@@H](C(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3OC)CC2=O)cc1 9191105 IHTLMIBKNDHKMB-SFHVURJKSA-N 473.595 3.280 0 40 JGAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 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464.591 3.176 0 40 JGAB Cc1cccc(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)cc2)c1 10833206 IVHCYZVGSCKRCJ-UHFFFAOYSA-N 455.536 3.399 0 40 JGAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 11867005 DFYOCNLGJAWXMD-RBTNQOKQSA-N 498.620 3.483 0 40 JGAB Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCc1c[nH]c2ccccc12 12004388 OWWNDLWNFNXXBP-UHFFFAOYSA-N 461.609 3.236 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCSc2nnc3c(n2)[nH]c2c(C)ccc(C)c23)cc1 12475797 DNJFAZPKDMEAGI-UHFFFAOYSA-N 470.580 3.152 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1F 12551685 JJJMWZPUTLRYBP-OAQYLSRUSA-N 474.533 3.005 0 40 JGAB Cc1nc2cc(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)ccc2n1-c1ccccc1 12560279 CUFAFROPDYYQON-SANMLTNESA-N 482.540 3.458 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC2CCCC2)cc1 12701827 XNANQUHROJWDFM-KRWDZBQOSA-N 457.600 3.253 0 40 JGAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c2cccs2)cc1 12785266 CQMHKNHZNMTYSG-RCZVLFRGSA-N 477.542 3.458 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccccc1Br 12792918 KWHUBVNPGMDXBS-RMKNXTFCSA-N 481.368 3.131 0 40 JGAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)NCC(=O)Nc1ccccc1Br 12814414 YGMRPSHTCNIASP-UHFFFAOYSA-N 452.692 3.155 0 40 JGAB COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)N2CCOCC2)cc1 12911978 LNBAZPIBRWYKBZ-JOCHJYFZSA-N 457.958 3.279 0 40 JGAB COc1ccc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)cc1S(=O)(=O)N(C)C 12915025 OCUMAKODVZVXMR-UHFFFAOYSA-N 465.478 3.450 0 40 JGAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)sc2c1CC[C@@H](C)C2 13038967 HJGJJHSWEYTTBY-QGZVFWFLSA-N 469.607 3.446 0 40 JGAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccccc1C(=O)NC1CC1 13150014 ZMTAWFQQNNQMAO-UHFFFAOYSA-N 478.456 3.184 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1 13164549 MJRYSXKUTXCZMJ-UHFFFAOYSA-N 489.663 3.362 0 40 JGAB CCN1CCN(c2oc(-c3ccc(OC)cc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13725522 RCLDTBVXJOOHQR-UHFFFAOYSA-N 485.562 3.096 0 40 JGAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(=O)c(Cc5ccc(C)cc5)nn4c3=O)o2)cc1 13758519 VDVKRIJDELAUIS-HAHDFKILSA-N 499.548 3.395 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 13768593 YYSQXSAOQGTZRQ-HIFRSBDPSA-N 497.038 3.461 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc3)CC2=O)c1 13857004 AVHHHUWGVZZICO-VWLKPLNNSA-N 458.514 3.489 0 40 JGAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccc(OC)cc1 14083093 XWNVQBCNZSWLMT-UHFFFAOYSA-N 484.534 3.278 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c1 14137311 WJQLZXHHWKVASR-UHFFFAOYSA-N 451.660 3.057 0 40 JGAB COc1ccc(Br)cc1CN(C)CN1C(=O)N[C@@](C)(Cc2ccccc2OC)C1=O 14241725 MEJJUZOQVFAEGG-QFIPXVFZSA-N 476.371 3.409 0 40 JGAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 14865355 QUFKPVFFAJAFLD-UHFFFAOYSA-N 479.549 3.486 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1C 18113429 WZFYZOWAKHZYOK-UHFFFAOYSA-N 450.557 3.028 0 40 JGAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc2nsnc12 19078168 NXBBOWYKWHIFPL-INIZCTEOSA-N 478.983 3.378 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4)CC3)cc2c1 19973263 WCWZALBWMVKLOX-HSZRJFAPSA-N 473.581 3.190 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1I 20050855 QQGGDTGEXDQWAG-UHFFFAOYSA-N 472.304 3.227 0 40 JGAB CCc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 20743118 SHOKWPQLBLNUFD-UHFFFAOYSA-N 492.601 3.491 0 40 JGAB CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1 22246487 FFQHCRXJYLZHJQ-QHCPKHFHSA-N 486.634 3.303 0 40 JGAB CCn1nc(C(F)(F)F)cc1-c1nc2c3c(ncn2n1)Oc1n[nH]c(C)c1[C@H]3c1cnn(C)c1 22706348 HAAAMVXFUITGBE-CQSZACIVSA-N 470.419 3.077 0 40 JGAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 22928724 BZDYUSVTYRNHOD-QHCPKHFHSA-N 480.613 3.361 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1 24282894 RKTZGPKAOIYJGV-UHFFFAOYSA-N 465.531 3.402 0 40 JGAB COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1CN1CCCC1=O 26832570 RFNRRPWRNZMDFB-UHFFFAOYSA-N 453.358 3.059 0 40 JGAB CC(C)C[C@@H](C(=O)NCCc1cc(Cl)c2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O 32854715 PCOFSZAZDOIZBU-IBGZPJMESA-N 456.926 3.481 0 40 JGAB COc1ccc2c(c1)c1nc(SCC(=O)NCc3ccc(Cl)cc3)n(C)c(=O)c1n2C 33287742 DGWZKUMECKMCGI-UHFFFAOYSA-N 456.955 3.496 0 40 JGAB CN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2Cc1ccc2c(c1)OCO2 33929327 BCEKVQNXRBSBTD-MHZLTWQESA-N 466.449 3.398 0 40 JGAB Cc1cccc(O[C@H](C)C(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)c1 35429470 GAYYDUSVVJPTDS-CYBMUJFWSA-N 457.537 3.454 0 40 JGAB CC(C)NC(=O)CN1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 36389677 FEMSNYKLUDTNAL-ZHACJKMWSA-N 477.634 3.342 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415131 HYCDDIITAXLZOG-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB COc1ccc(Cn2nnnc2[C@@H](c2cc(OC)ccc2OC)N2CCC(C(=N)O)CC2)cc1 57671114 RYYTURLJZPIIQI-JOCHJYFZSA-N 466.542 3.084 0 40 JGAB CCOC(=O)N1CCN(Cc2cnc(C)c3oc(C(=O)c4ccc5c(c4)OCCO5)cc23)CC1 95476493 IIGRVYYXCLBOLI-UHFFFAOYSA-N 465.506 3.413 0 40 JGAB COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)sc1-c1cccc(F)c1 96117636 WCYZPSALHQLOGH-MRXNPFEDSA-N 482.493 3.205 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422424 NHDGXWCFMJERDE-BTKWVRSESA-N 474.538 3.469 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1nnc(C)s1)C2=O 138662070 TXNXHKGNIIWXGW-UHFFFAOYSA-N 486.893 3.105 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 138697884 ZRSJAFCZGWPENA-HXUWFJFHSA-N 480.517 3.381 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222883606 UMDQIRFNHRKOHB-INIZCTEOSA-N 481.565 3.063 0 40 JGAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224734348 WRTZHOVWOBTQJE-JOCHJYFZSA-N 480.030 3.033 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCC(Cc2ccccc2)CC1 224831339 CMLZQKCNRSMEOF-UHFFFAOYSA-N 486.634 3.130 0 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O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccc(F)c2)CCO1)N1CCOCC1 585287482 XYCJXWSRTXIVDD-DEOSSOPVSA-N 476.932 3.018 0 40 JGAB CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)CN2CCCC2=O)Cc2cc(F)c(F)cc21 643553597 BBXRKUHNZHEJLV-UHFFFAOYSA-N 498.574 3.175 0 40 JGAB COCCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574128 CXJBRMADOMLMSF-UHFFFAOYSA-N 480.609 3.370 0 40 JGAB Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1 1420464 GHZICLNMCAASGQ-QGZVFWFLSA-N 479.562 3.365 0 40 JGAB COc1cccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)c1 2389821 CUNXKNMPIZSSJN-UHFFFAOYSA-N 470.299 3.439 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1cccc(Cl)c1 2650986 ZIOFFJKOHIGRJZ-ZDUSSCGKSA-N 456.973 3.373 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3239932 YCCCYMGDUREFQM-UHFFFAOYSA-N 476.554 3.180 0 40 JGAB O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 3450512 RQYAOXNDRKSEMO-UHFFFAOYSA-N 464.849 3.354 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 3465906 RGZAEHZAZQYYDQ-UHFFFAOYSA-N 461.499 3.345 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2CC 6153545 DAYQRSOLQNKYRP-UHFFFAOYSA-N 472.567 3.387 0 40 JGAB COc1cc(-c2noc([C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc(OC)c1OC 8605288 PBWMZVWBTOIQJX-AWEZNQCLSA-N 453.451 3.054 0 40 JGAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)c1 8917510 QJABUTLBKOHUFX-SFHVURJKSA-N 466.563 3.214 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1 9008977 WEAPSQLZYFCBAC-XPCGLTFESA-N 487.581 3.299 0 40 JGAB CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)C1 9096956 RRZNXASXUFZISZ-IBGZPJMESA-N 474.579 3.001 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1Cl 9199849 KMGICNCWRSPSCX-CYBMUJFWSA-N 495.948 3.255 0 40 JGAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2ccnc2)cc1 9411790 PWWADHQNBHAPMO-PKOBYXMFSA-N 456.543 3.290 0 40 JGAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1C 9438533 ZZVBLPZRUFNJPW-WAOWUJCRSA-N 450.601 3.349 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 9451425 LAQPKBIGSQGVAX-UHFFFAOYSA-N 452.470 3.356 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 9502742 FKFJSKJTJWBUON-QGZVFWFLSA-N 492.619 3.297 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1S(=O)(=O)N1CCCCC1 9632486 KZNIBSKQKMIWRJ-QFIPXVFZSA-N 491.585 3.402 0 40 JGAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OC)c(OC)c2)c1 9905557 AIHZFSTZNGYWHI-OAQYLSRUSA-N 451.483 3.240 0 40 JGAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9951686 DWTCVDUXUIAGJF-UHFFFAOYSA-N 468.560 3.055 0 40 JGAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 9962770 DGEUQHOCBFUPGP-ZDUSSCGKSA-N 458.471 3.118 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)N[C@@H](C)c1ccccc1 10602984 YKFSVSVOYBZGIY-IRXDYDNUSA-N 456.520 3.181 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1C 11442185 RIRHFHGRRPQARJ-UHFFFAOYSA-N 476.551 3.023 0 40 JGAB O=C(Cn1cc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c2ccccc21)N1CCOCC1 12225974 NSIMRYKOKQSDPJ-UHFFFAOYSA-N 466.481 3.493 0 40 JGAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccccc2)cc1Cl 12472758 QTHWADPTMYHBPT-ZDUSSCGKSA-N 471.970 3.138 0 40 JGAB CN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12536862 VHGCMIZWAUZGBM-GOSISDBHSA-N 450.536 3.425 0 40 JGAB COc1ccc2cc([C@H](C)C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)ccc2c1 12775490 VABBUAOYXPCTRM-SFHVURJKSA-N 468.575 3.289 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC[C@@H]4CCCO4)cc3)CC2)cc1C 12789075 YGTZFXMAWQUUEZ-QFIPXVFZSA-N 458.580 3.008 0 40 JGAB O=C(CSc1ccc2ccccc2c1)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12886156 GBNQTQRXKPTMJV-HXUWFJFHSA-N 461.605 3.433 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 12894869 QRMUXUBILHYXTE-UHFFFAOYSA-N 463.408 3.433 0 40 JGAB CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 13501360 XVLPFOVWNSQLIO-RDPSFJRHSA-N 470.545 3.213 0 40 JGAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 14129389 MBCDPDMHNZXHFT-IBGZPJMESA-N 461.551 3.436 0 40 JGAB O=C(CCN1C(=O)COc2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 14198207 GHUGINRJDRNVTF-UHFFFAOYSA-N 469.494 3.381 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 14830915 LZSFSIZWUOPGOL-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(CCc1ccccc1)C3)N1CCCCCC1 15414135 ZXTLWUWTYFZNKJ-UHFFFAOYSA-N 483.663 3.247 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)c1 15633230 OSPAIUNBMBDPBU-UHFFFAOYSA-N 450.520 3.416 0 40 JGAB CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16025192 KDSKQPRUCKOGCE-MSZDEVHKSA-N 460.509 3.070 0 40 JGAB C[C@H](OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CC(=O)Nc2ccccc21 16993281 NSOURZAEMMTNNZ-ZHYQCZFISA-N 479.577 3.111 0 40 JGAB COC(=O)c1cc(CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)ccc1OC 18059247 AGGQLSVLEANPJX-SFHVURJKSA-N 464.971 3.303 0 40 JGAB CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4cc(C(F)(F)F)nc(C)n4)CC3)C2=O)cc1 18217984 UIVPLPPNOATQMT-SFHVURJKSA-N 477.487 3.047 0 40 JGAB O=S(=O)(c1ccc(Cl)cc1Cl)c1nc(N2CCOCC2)s[n+]1Cc1ccccc1 20033345 MZUCFNNXYATWQO-UHFFFAOYSA-N 471.411 3.455 0 40 JGAB CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3cccc(F)c3)nc12 23126036 YGDLIOFTGOLPNF-UHFFFAOYSA-N 477.540 3.471 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1 28208242 UHLSKKZAFSMDPI-UHFFFAOYSA-N 466.003 3.098 0 40 JGAB COCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273964 DJYSDRKLPWFHHS-UHFFFAOYSA-N 492.601 3.466 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n1)CC2 33325413 RPVFZEZPEFIGHC-QGZVFWFLSA-N 487.603 3.187 0 40 JGAB CN1CCN(CCCNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)[C@H](c2ccccc2)C1 40081466 UFRHRUQSJWZNJB-VWLOTQADSA-N 466.601 3.173 0 40 JGAB COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2s1 41085879 PRPJPKFLQJEJGP-UHFFFAOYSA-N 495.992 3.438 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(CCc4nc5ccccc5[nH]4)o3)CC2)cc1 49448509 XCTXZLNAZWMEHS-UHFFFAOYSA-N 490.589 3.375 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3OC)Oc3ccccc32)cc1 64986269 ASNOXMMQPZTHAW-QFIPXVFZSA-N 454.504 3.299 0 40 JGAB CCN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 67337413 UAFZMZDDJBELNI-UHFFFAOYSA-N 495.649 3.210 0 40 JGAB CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 97978583 IXVMHGVQKLDRKH-RZXBSQJGSA-N 480.686 3.390 0 40 JGAB in-vitro CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223586042 LLIMDDHXTVVBFZ-NRFANRHFSA-N 489.638 3.185 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C)c(Cl)c3)CC2)cc1 224192323 GTEOUEQXGFEFDF-UHFFFAOYSA-N 466.987 3.253 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224326683 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475.521 3.432 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccccc1C(F)(F)F 408603483 KJOHCCVQURDRIO-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1cccs1 408770381 WXNNOSTZNFAKRH-MTGKDYNDSA-N 484.599 3.267 0 40 JGAB Cc1nc(CN2CC[C@]3(CN(C(=O)Cc4ccc(F)cn4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106400 BCVLCXOKQQYNAY-PXDATVDWSA-N 496.612 3.350 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)N[C@@H]3CC(=O)N(C(C)(C)C)C3)cc1)CC2 1565524356 JYHCYOQCPJNNCX-OAQYLSRUSA-N 494.592 3.423 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C 650469 BQZGUUCOBATPPS-UHFFFAOYSA-N 472.523 3.025 0 40 JGAB NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccccc32)c2c(c3ccccc3oc2=O)O1 1196563 KSGDEEKIRROKKU-HHHXNRCGSA-N 466.449 3.337 0 40 JGAB Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 2138471 JDDAUKAMVBUOSF-SFHVURJKSA-N 470.865 3.002 0 40 JGAB biogenic C[C@@H]1CCc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)sc2C1 3242413 FQFPZTQSHZHWOV-GFCCVEGCSA-N 455.989 3.195 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1C 3308113 BIYQKAWUUMPAHI-UHFFFAOYSA-N 459.502 3.487 0 40 JGAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 3334263 ZYHQBDPIADXKKY-UHFFFAOYSA-N 455.492 3.085 0 40 JGAB Cn1nc(CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O 4092750 WOPOMJOPBWTLLP-UHFFFAOYSA-N 477.565 3.172 0 40 JGAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)cc12 8707918 LTEHYPKEMMXAMI-OALUTQOASA-N 473.620 3.263 0 40 JGAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1 8747846 ARJAOKUUIACETF-FPOVZHCZSA-N 478.574 3.363 0 40 JGAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 9263173 BQPOUNVBZIXAOO-OAHLLOKOSA-N 478.578 3.255 0 40 JGAB COc1ccc(-n2c(SCC(=O)N[C@H](Cc3ccccc3)C(=O)O)nc3ccccc3c2=O)cc1 9283060 COHSZHPVHLMOPQ-JOCHJYFZSA-N 489.553 3.299 0 40 JGAB COc1cccc(NC(=O)CN(C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c2cc(C)cc(C)c2)c1 9408172 MJAGTELZXADAAH-PMACEKPBSA-N 459.593 3.026 0 40 JGAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc(Br)c1O 9409205 CZNPKJYLNOONJI-LJQANCHMSA-N 474.311 3.187 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1 9466563 JSHMXUITBASLTP-QFBILLFUSA-N 463.625 3.261 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2nc3nc(C)cc(C)n3n2)ccc1C 9511952 WIRVMYNOKCBBKX-UHFFFAOYSA-N 466.523 3.111 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCC2=O)C1=O 9516267 PTSJXQFMOYZDLE-SANMLTNESA-N 456.502 3.372 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1 9661912 RDMPXMSPFVNMCK-UHFFFAOYSA-N 480.627 3.350 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c1C 9666295 SLKNVMVRMSWFSH-NRFANRHFSA-N 476.327 3.221 0 40 JGAB CC[C@H](C)c1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 9700046 WJIOYTVHAQDSKZ-WMZOPIPTSA-N 485.631 3.295 0 40 JGAB CCc1cccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2N2CCOCC2)c1 9730920 DWOKONQLZVQQJR-UHFFFAOYSA-N 454.581 3.257 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2cccc(Cl)c2)c(C)c1 9806309 UAFSNASEZZTNAP-LJQANCHMSA-N 463.987 3.173 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2)cc1 9931682 KFXIRWXHZWVGTR-UHFFFAOYSA-N 455.536 3.040 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1)c1ccc(Cl)cc12 10335731 LFPMLDMSKODTQH-JOCHJYFZSA-N 472.954 3.311 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)CCCC2)c1 10488981 PBMWONYDPHEHLO-UHFFFAOYSA-N 494.573 3.028 0 40 JGAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1cccc(Cl)c1 10793566 LPGZNYQUDKHTOH-CYBMUJFWSA-N 487.361 3.198 0 40 JGAB CC(C)N(CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Cc1ccccc1 10929623 HPYAGUSGTIJLOR-UHFFFAOYSA-N 450.004 3.084 0 40 JGAB COc1cccc(COc2cn(C)c(C(=O)N3CCN(c4ccccc4F)CC3)cc2=O)c1 12069883 NWCWBOVMKAZSMF-UHFFFAOYSA-N 451.498 3.074 0 40 JGAB C[C@H]1CCCCN1CCCNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 12523321 ZQDNJIMFZWXQLW-QFIPXVFZSA-N 484.666 3.192 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(=O)[nH]c2)ccc1N1CCCCC1 12526318 DITQREXBMVZKNB-UHFFFAOYSA-N 482.562 3.427 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(C(F)(F)F)ccc1Cl 12528430 JRLSFCJLERVJPR-IBGZPJMESA-N 483.874 3.424 0 40 JGAB COc1ccc([C@@H](NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c2nccn2C)cc1 12535657 UTBFMGOOVLIOOG-JOCHJYFZSA-N 486.569 3.262 0 40 JGAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 12559764 MMTHEIWVMXXPSJ-OAQYLSRUSA-N 474.533 3.005 0 40 JGAB CCNC(=O)NC(=O)[C@@H](C)Nc1ccc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 12605069 XYABRAMXFVXFOE-CYBMUJFWSA-N 472.489 3.461 0 40 JGAB COc1ccccc1[C@@H](CNC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C)N(C)C 12767461 AURXFFLWMUYGNH-CTNGQTDRSA-N 468.019 3.071 0 40 JGAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12780719 FVJCVHUOYOZORV-UHFFFAOYSA-N 456.543 3.071 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 12783278 XGMNDUNUKWUTOL-IBGZPJMESA-N 472.592 3.287 0 40 JGAB Cc1ccc(-n2ncc([C@H](C)NC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCCO4)c2C)cc1 12849685 NODMVEZYOCVVDL-SFHVURJKSA-N 498.605 3.148 0 40 JGAB Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 12905985 VQYLMCLNCXVKJL-FQEVSTJZSA-N 455.580 3.157 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3ccc(C)cc3)C2)cc1 13678315 QUHAHLNGBXTCRC-HXUWFJFHSA-N 462.637 3.454 0 40 JGAB COC(=O)c1ccc(Cn2nnc3c(sc4nc(N5CCCC5)c5c(c43)CC(C)(C)OC5)c2=O)o1 13683180 CGQNNXBCPQWMEI-UHFFFAOYSA-N 495.561 3.281 0 40 JGAB COc1ccc([C@H](CNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)N2CCOCC2)cc1 14136600 UMKQBTNTDJPTRC-WKMHLBOISA-N 477.605 3.137 0 40 JGAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12 16009749 ZXBQTCDZLRMAKZ-PBWVOLNLSA-N 486.391 3.127 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1 16349749 IHKUFFCWAAELTH-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB O=C(N[C@H]1OC(=O)C(Cl)=C1Nc1ccccc1)N[C@@H]1OC(=O)C(Cl)=C1Nc1ccccc1 16490163 BAQOSPCISAQAIW-HDICACEKSA-N 475.288 3.176 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc1OC 16756117 UQDIWRQEDAHXRJ-UHFFFAOYSA-N 464.345 3.169 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)CC2=O)cc1Cl 18158536 OBSHNKLWZGSHCZ-ZBFHGGJFSA-N 469.929 3.168 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 19856682 XBYOYYBJFLZIGS-UHFFFAOYSA-N 466.003 3.016 0 40 JGAB CC(=O)Oc1c(I)cc(/C=C2\N=C(C)OC2=O)cc1I 20569207 JRVMVIJKFXPLNL-WZUFQYTHSA-N 497.026 3.137 0 40 JGAB in-vitro CCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Br)s1 20814865 NNEFGSAAUYRJKN-UHFFFAOYSA-N 454.346 3.452 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)N(C)c3ccccc3)c12 21441650 ZYNYEHKXTZPMLC-LPHOPBHVSA-N 496.589 3.185 0 40 JGAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1Cl 22933644 HWAFGPSSSKVFLA-UNMCSNQZSA-N 462.015 3.133 0 40 JGAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23847150 FMBKWAGYGMFTJI-SANMLTNESA-N 478.549 3.189 0 40 JGAB Cc1cccc(N(Cc2ccccc2)C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1 24047733 SJOWZHVKMARDCD-UHFFFAOYSA-N 465.575 3.175 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 32748277 IEXJAHHTWULZER-UHFFFAOYSA-N 454.527 3.247 0 40 JGAB O=C(CCn1ccc2c(Br)cccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 40267024 MXMJCRUBEHTTSH-UHFFFAOYSA-N 494.386 3.466 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1OC 44792430 AQGAORTURDEANH-UHFFFAOYSA-N 470.503 3.236 0 40 JGAB C[C@@H](NCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 57380626 XBEAXIWUYRALTE-VGOFRKELSA-N 451.548 3.152 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414946 MDOOWICKLTXGCY-QFIPXVFZSA-N 454.958 3.252 0 40 JGAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(c3ccccc3F)CC2)cc1 57671744 JRFOJNBYJVDPKN-JOCHJYFZSA-N 472.590 3.071 0 40 JGAB CCC[C@](C)(NC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)Nc1cccc(N2CCCC2)c1 58210066 JHEFRKBBJZOXLI-SANMLTNESA-N 463.582 3.254 0 40 JGAB COC(=O)Cn1c2c(sc1=O)[C@H](c1cc(OC)c3c(c1)OCO3)CC(=O)N2c1ccc(F)cc1 66089739 GDOGTOYCQRENRC-HNNXBMFYSA-N 486.477 3.160 0 40 JGAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]42)c(OC)c1 100204659 GJVWKJFPEALTBA-ZPOOQCFYSA-N 460.486 3.081 0 40 JGAB COc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 100743816 CXLHCORQKMUMNY-GNKBHMEESA-N 499.611 3.163 0 40 JGAB biogenic CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)OC(C)(C)C)[C@@H]3C2=O)cc1 101621301 KKTORYBZOWYPJS-CBPXPLCBSA-N 459.502 3.110 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222607604 MMHSSVFDWSDJKN-XUZZJYLKSA-N 487.666 3.380 0 40 JGAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC 222893593 XCNRIBHMOQOYPY-UHFFFAOYSA-N 476.580 3.027 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 223083846 ZXZFOKNJYBAHJJ-KRWDZBQOSA-N 474.579 3.001 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223259170 JHMZAVXPZUNIOY-BDTNDASRSA-N 467.610 3.358 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 223586201 CBKGWZLCTVTQSN-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 224495450 YOBUDMQUTHVUQV-DEOSSOPVSA-N 466.559 3.455 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224586048 KZJPFXNAZCSLGP-QHCPKHFHSA-N 489.638 3.185 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCCC2)c1 224638448 GHNSKVYUKDLENX-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(Cl)cc1 224653583 XFVFMUQATDNJDS-UHFFFAOYSA-N 450.004 3.408 0 40 JGAB CCc1ccc(OCCNC(=O)CCCN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 224719193 NMORENBBSYTGSH-UHFFFAOYSA-N 464.584 3.008 0 40 JGAB COc1cc(NC(=S)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 225223450 ZZBDCHOAZIHGQH-UHFFFAOYSA-N 461.584 3.244 0 40 JGAB OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CCN(Cc2ccccc2F)CC1 225476956 IAIGLQYKQXKZOR-UHFFFAOYSA-N 467.614 3.483 0 40 JGAB biogenic,in-vitro CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccco3)ccc21 225690339 YETGQINTXMKAID-UHFFFAOYSA-N 457.533 3.407 0 40 JGAB CN(C[C@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(CN2CCCCC2)cc1 257244801 IMVURDZGXMSVEO-HHHXNRCGSA-N 459.594 3.329 0 40 JGAB CNC(=O)[C@H]1CN(C(=O)c2ccc(C)c(NCc3cccnc3)c2)CCN1Cc1ccccc1 257245919 IRQSZGVQGPPPGE-RUZDIDTESA-N 457.578 3.075 0 40 JGAB CC1(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)CCN(S(C)(=O)=O)CC1 257250826 JODNXKWCPFULTJ-LJQANCHMSA-N 492.045 3.495 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(N)=O)CC2)cc1 257315120 UZZDLLCIFUENFC-UHFFFAOYSA-N 466.987 3.382 0 40 JGAB Cc1cccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCN(C)CC3)C2)c1 257327722 XCKFZUCHEHQPSH-SANMLTNESA-N 485.650 3.009 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 261007373 SYFVUDQJRTYHIQ-MOPGFXCFSA-N 494.057 3.335 0 40 JGAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)C(=O)O)o2)c1 408630776 AZZCGWDTGVOCSJ-LSCVHKIXSA-N 468.491 3.162 0 40 JGAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1 409351371 VYJAXCSYTLMGEI-ZDUSSCGKSA-N 487.969 3.477 0 40 JGAB Cc1cc(C)cc(OC[C@@]2(O)CN(Cc3cccc(OCCCN4CCCC4=O)c3)CC[C@@H]2O)c1 585285218 CTPVYKGWUZUOBZ-XCZPVHLTSA-N 482.621 3.071 0 40 JGAB O=C(Nc1cccc(Cn2cccnc2=O)c1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 615956524 JYAJOKRTPMOSKL-UHFFFAOYSA-N 478.508 3.383 0 40 JGAB CC(=O)N1CCCN(C)CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)Cc2ccccc21 643553617 BRBVLWUXKSEEFX-UHFFFAOYSA-N 471.985 3.371 0 40 JGAB CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCOC)CC(=O)N32)cc1OC 2117672 SNXSQPOQZIZRPL-HFZDXXHNSA-N 477.561 3.297 0 40 JGAB biogenic CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(C(F)(F)F)cc1 3415589 OBYZOTOJSOOMBV-UHFFFAOYSA-N 450.461 3.051 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3cc(S(C)(=O)=O)ccc3Cl)c2C)no1 3555121 YKCJXUIGUSDRIS-UHFFFAOYSA-N 450.900 3.487 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 6162876 CSUVVPJXBJCEBV-UHFFFAOYSA-N 493.541 3.109 0 40 JGAB O=C(c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)N1CCN2CCC[C@H]2C1 8455833 XWJAPSMTJORAJT-AWEZNQCLSA-N 459.428 3.064 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(-n3cnnn3)cc2)ccc1C 8826142 BAWJDMZHBRRJMO-UHFFFAOYSA-N 464.507 3.032 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1C 9005522 GBACONXYJUMHPK-JOCHJYFZSA-N 460.577 3.201 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 9168426 MUAHVGLFVJWJBQ-STIKNRRDSA-N 469.538 3.433 0 40 JGAB CN1CCCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 9169510 VPYNVPSQYSJMPW-OAQYLSRUSA-N 465.579 3.046 0 40 JGAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccccc2)cc1 9210140 MFNGRFWOSXNVRR-UEQSERJNSA-N 466.497 3.213 0 40 JGAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)Nc4cccc(OC)c4)C3=O)CCOCC2)cc1 9485374 ASHVEGFHIYBKRC-QFIPXVFZSA-N 481.549 3.091 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c(OC)c1 9519295 BFXRVMXWVYEWAN-MZEUMTGBSA-N 487.560 3.415 0 40 JGAB CCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1 9578712 DYAHZENJKIMVJV-UHFFFAOYSA-N 494.552 3.365 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9586472 QDOBDHBRHRQSRS-UHFFFAOYSA-N 489.682 3.435 0 40 JGAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(Br)cc(Br)c1O 9635134 YNNTXSSKDRIHJW-UHFFFAOYSA-N 467.117 3.426 0 40 JGAB CC[C@@]1(C)NC(=O)N(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)C1=O 9781917 VVMQZTXWSJSSGF-FQRUVTKNSA-N 461.566 3.203 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccco1 9949802 GQDIEIZICFGGKX-JOCHJYFZSA-N 455.580 3.253 0 40 JGAB CCOc1ccccc1N(CC(=O)NCCCN1CCCCC1)S(=O)(=O)c1ccccc1 10277236 UKVVPCJDMCPODO-UHFFFAOYSA-N 459.612 3.273 0 40 JGAB C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 11777241 FSTXGCXSEFGNDY-GFCCVEGCSA-N 482.532 3.256 0 40 JGAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)c1N 12474147 OSBSNFLFEDKPLP-NRFANRHFSA-N 493.589 3.367 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCCC1 12521207 XGDAAAZSEVBJIN-UHFFFAOYSA-N 491.635 3.487 0 40 JGAB Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)c1 12812420 DGZBOLGRDBYMKN-UHFFFAOYSA-N 468.487 3.398 0 40 JGAB O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 12923292 XOBAXZSTRVZHKK-UHFFFAOYSA-N 467.391 3.266 0 40 JGAB O=C(NCC(F)(F)F)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12933132 YILGLKIKKPZKKD-UHFFFAOYSA-N 487.475 3.157 0 40 JGAB O=C(Nc1ccc(N2CCCC2)nc1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 13005981 MEWNZKRSKWLEPB-KRWDZBQOSA-N 464.975 3.045 0 40 JGAB CSc1ccc(NC(=O)N2CCN(C(=O)[C@@H](Cc3cc(C)ccc3C)NC(C)=O)CC2)cc1 13084743 YNQMVSHIGALYQF-HSZRJFAPSA-N 468.623 3.449 0 40 JGAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)[C@@H]1C 13109433 CSKRJGSYGDPELI-SPYBWZPUSA-N 455.532 3.162 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)N1CCN(c2ncccn2)CC1 13126815 LRAIIEAUYNQVIR-UHFFFAOYSA-N 489.580 3.363 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2ccc(F)cc2)cc1OC 13674594 AWRLVFOUTSCYCZ-MRXNPFEDSA-N 450.532 3.297 0 40 JGAB O=C([C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1)N1CCCCC1 14121182 WSFFNLPJCGKWDU-XMMPIXPASA-N 497.617 3.282 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 14244468 RCDGIXOFXAGMOY-UHFFFAOYSA-N 456.608 3.470 0 40 JGAB COc1ccc(NC(C)=O)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 14793381 GCJMWAIBSCBAAS-XYOKQWHBSA-N 487.578 3.489 0 40 JGAB COc1ccccc1Cn1c(C)cc(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C1CC1 14880564 SMANIMSBDXKWOD-UHFFFAOYSA-N 458.562 3.448 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 16688818 MRGAJIAGOHTMDG-YMFQVDJJSA-N 484.599 3.267 0 40 JGAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nnc(SCc3cccs3)s1)C2=O 16695126 FLYUFHPXJLWFTQ-ZMZPIMSZSA-N 451.599 3.331 0 40 JGAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc21 19796499 DMUCMKDWHJJLBB-UHFFFAOYSA-N 476.514 3.180 0 40 JGAB Cc1cccc(C)c1N1CCN(CN2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2S)CC1 20366935 HHCVLWVGRUAEST-XDHOZWIPSA-N 450.564 3.281 0 40 JGAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCN1CCOCC1 20411390 DCMQVXCZSXUKTE-BVAGGSTKSA-N 493.007 3.229 0 40 JGAB biogenic CSc1nc(N(C)CCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20438748 WUEUVVQISQQXFH-UHFFFAOYSA-N 475.640 3.078 0 40 JGAB COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 21695878 NNUVCSUBMHJNJP-UHFFFAOYSA-N 490.578 3.372 0 40 JGAB Cc1ccc(CN(C)C(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)o1 22807631 MWOVDGPEXFTCKT-UHFFFAOYSA-N 497.646 3.391 0 40 JGAB Cc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cnn1-c1ccc(C(F)(F)F)cn1 23569353 JYXBLJIGXQPSGS-UHFFFAOYSA-N 487.438 3.282 0 40 JGAB COCCNC(=O)c1c(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)sc2c1CCCC2 27572525 DMXRZRXNLODJQI-GOSISDBHSA-N 498.649 3.292 0 40 JGAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc4c(c3)OCCO4)c2N)c(C)o1 33291851 NURWFPPXEZZCMI-UHFFFAOYSA-N 476.493 3.294 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415823 FJBJQMCUEIAEEO-DEOSSOPVSA-N 470.614 3.207 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986389 KUJNNWLEFGWDDK-HSZRJFAPSA-N 496.541 3.385 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCc2cccc(CN3CCOCC3)c2)c1 69979134 GOIBKGOTVLQWTQ-UHFFFAOYSA-N 485.650 3.402 0 40 JGAB COCCOc1ccc(S(=O)(=O)Nc2cccc(NC(=O)CCN3CCCCC3)c2)cc1 72273417 NBKAHZUUHOZBKC-UHFFFAOYSA-N 461.584 3.327 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1c(O)occ(CN3CCc4ccccc4C3)c1=O)CC2 100797118 XYCONEYAUYTWQE-UHFFFAOYSA-N 462.546 3.479 0 40 JGAB biogenic CCOC(=O)C1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 141835842 BEVPWHQAXIKXDW-UHFFFAOYSA-N 458.580 3.300 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1 223366616 VURUMHAXDHWEIO-UHFFFAOYSA-N 460.581 3.046 0 40 JGAB CC(=O)Nc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 223701296 QAHWCNMZKJIYKA-UHFFFAOYSA-N 451.917 3.203 0 40 JGAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 225014518 IWCZYOPRUIUDLN-QFIPXVFZSA-N 488.606 3.391 0 40 JGAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225163085 GCGWZDHZVLADFZ-UHFFFAOYSA-N 459.553 3.039 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)ccc1OC 225291796 MKDQLIUXKHEJGW-PKTZIBPZSA-N 465.579 3.499 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccccc4)no3)CC2)cc1 225483398 BKEIFPIKWDKBSV-UHFFFAOYSA-N 454.552 3.104 0 40 JGAB C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H](C(=O)O)[C@](C)(CCC(=O)O)[C@@H]3CC(=O)[C@]12C 229894742 WXUSZELTMZPETG-JBIVCIAHSA-N 450.528 3.270 0 40 JGAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)CCN2C)c1 257211710 CAASPDFNWHWPGB-XMMPIXPASA-N 459.550 3.161 0 40 JGAB COc1ccc(C)cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260890347 CITNHVVZFUHUGD-IBGZPJMESA-N 482.558 3.155 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(C)cc2)cc1 260903496 PDNAHEMNERRQGX-NRFANRHFSA-N 482.558 3.155 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O)cc1 260926929 VRZYKTRGQTUVAS-UXHICEINSA-N 473.639 3.347 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 261009350 UATPPCQHBZXFMG-PMACEKPBSA-N 489.638 3.102 0 40 JGAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cccc1OC 408526751 CCJJNMDEQILEGJ-WOJGMQOQSA-N 470.503 3.230 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 408592829 OVAQTHQSYRNWJU-FQEVSTJZSA-N 492.041 3.094 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C 408627438 ZPROVIPHWBKUBA-KRWDZBQOSA-N 466.003 3.063 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1 408664582 RJQVPCPXPSNSBO-UHFFFAOYSA-N 472.494 3.171 0 40 JGAB CCS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2 408705387 DPAIGWWYDDPVAF-UHFFFAOYSA-N 458.580 3.095 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(OC)cc2)cc1 409060019 UNQMJAOTBJYHKV-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 409174482 MRMBPGWJZNCBKY-OCKHKDLRSA-N 484.486 3.032 0 40 JGAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NC[C@H](O)c1ccc(O)cc1 524731357 UHQQQYTYOHJDQC-AVRDEDQJSA-N 489.480 3.305 0 40 JGAB biogenic CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccncn3)CCO2)C1=O 643557446 WBEPLCIALZULPO-SANMLTNESA-N 466.582 3.122 0 40 JGAB Cc1nc(-c2ccccc2)sc1CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1558351798 DYGIAXRJDMYKTK-ICSRJNTNSA-N 453.539 3.078 0 40 JGAB CN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(NC(=O)c2cccc(F)c2)C1=S 2223920 FVKNUGRXHGXFDE-OAHLLOKOSA-N 469.325 3.234 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1 3244496 UHJIPWBOKDNZDU-UHFFFAOYSA-N 499.383 3.289 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C 3276482 LDQKAIHTOUMSNT-UHFFFAOYSA-N 455.294 3.271 0 40 JGAB CC(C)C[C@@H](NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O 5706582 VJQUIGYOYVRKLG-NHCUHLMSSA-N 457.596 3.231 0 40 JGAB CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O 8706608 FXQSQXMPHQAHLA-UHFFFAOYSA-N 459.568 3.247 0 40 JGAB CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9133929 PKZQJXNUANKDIX-UHFFFAOYSA-N 455.580 3.415 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(CC(F)(F)F)c1C)c(=O)n2Cc1ccccc1 9284282 NZSAGWRESGSMBU-UHFFFAOYSA-N 487.482 3.291 0 40 JGAB CCn1c(CSc2nnc3[nH]c4ccccc4n23)nc2cc(S(=O)(=O)N(C)C)ccc21 9338284 OLZYGCXWGXMSLZ-UHFFFAOYSA-N 455.569 3.123 0 40 JGAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(Cl)cc2)cn3C)CC1 9435333 FHMCJMOYLUXACQ-UHFFFAOYSA-N 463.962 3.306 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1Cl 9489335 ZOIQUBFBSUOFOJ-INIZCTEOSA-N 456.882 3.219 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 9508356 NTHBIKFXTJKJDK-DHZHZOJOSA-N 454.470 3.260 0 40 JGAB O=C1CCc2cc(-c3csc(NC(=O)[C@@H]4CC(=O)N(c5ccc6c(c5)OCCO6)C4)n3)ccc2N1 9533033 XXBKQWCVRZXOCW-MRXNPFEDSA-N 490.541 3.458 0 40 JGAB COc1ccc(CCc2nnc(NC(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)s2)cc1 9614747 JMWOAMFAICQWPU-MRXNPFEDSA-N 452.536 3.332 0 40 JGAB COc1ccccc1NC(=O)CSC(Nc1cccc(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973969 MPQXGYDXEHYMLY-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB COc1ccc(C(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c2ccc(OC)cc2)cc1 10026830 RBCZUJRGQADLGA-UHFFFAOYSA-N 477.546 3.383 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1 11380152 QFYIWWMJBOXEQK-UHFFFAOYSA-N 456.616 3.409 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12483267 IXVNSTDKJUZLMR-UQBPGWFLSA-N 479.556 3.378 0 40 JGAB CCCn1c(COC(=O)c2ccc(C)c(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12547982 UUOLFWLUSDIHFW-UHFFFAOYSA-N 487.578 3.141 0 40 JGAB Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2N2CCCC2)cc1 12557577 ZLHXOVOELQNHSY-UHFFFAOYSA-N 469.592 3.113 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCC(Cc2ccccc2)CC1 12589590 JIXNDYJSQUBGLK-UHFFFAOYSA-N 493.025 3.221 0 40 JGAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)NCC1CCCCC1 12677545 DEEGHAUVOHZGRP-SFHVURJKSA-N 450.601 3.493 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2OC)N2CCCC2)C(C)C)cc1 12746518 NIWDCNPGURNOKU-VWNXMTODSA-N 453.583 3.412 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c(C)c1 12765883 RTMHBLYRWLLNTR-UHFFFAOYSA-N 462.579 3.252 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2C[C@@H]2C)cc1 12780640 AXBDBZZQJZHMRJ-OXJNMPFZSA-N 460.552 3.493 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 12789586 TZTJXWIVUVFCKP-URXFXBBRSA-N 466.538 3.455 0 40 JGAB O=C(CN1CCC(C(=O)N2CCCC2)CC1)Nc1ccc(Br)cc1Br 12793513 HVIRMNSMFLNZPU-UHFFFAOYSA-N 473.209 3.485 0 40 JGAB CC(C)Cc1ccc([C@H](C)NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 12871650 DAHXZVLCFPQMBC-KRWDZBQOSA-N 450.626 3.387 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4)o3)CC2)c(C)c1 12910959 QPBLJGKQOLPPIA-UHFFFAOYSA-N 453.564 3.424 0 40 JGAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 13084714 VPZGYXSIRUZZEQ-HSZRJFAPSA-N 453.558 3.155 0 40 JGAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 13856301 VGWHOIRBADSWHA-UHFFFAOYSA-N 464.609 3.241 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1c(F)cccc1Cl)C1CC1 14084154 XZGFVGDXMHEMFA-UHFFFAOYSA-N 452.935 3.305 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 14462676 ZSWKETAOXUNBKG-UHFFFAOYSA-N 493.632 3.435 0 40 JGAB O=C1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14607215 MFSOGQOJPUSNDF-AREMUKBSSA-N 482.584 3.033 0 40 JGAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15605626 OECVTVCVWLKGMU-HNNXBMFYSA-N 455.363 3.078 0 40 JGAB CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 16685073 DVWFMSCOHOWPRM-LJQANCHMSA-N 456.033 3.318 0 40 JGAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCc4cc(S(N)(=O)=O)ccc43)c2n1 16744723 DJQKKGRROBYUDD-UHFFFAOYSA-N 466.346 3.466 0 40 JGAB COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)n2)cc1 17012771 RKDCDNCOMWPDFQ-UHFFFAOYSA-N 469.567 3.057 0 40 JGAB COc1ccccc1CN(C)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 17947843 HYULOEIKPSEISI-UHFFFAOYSA-N 471.558 3.002 0 40 JGAB C[C@@H]1CCCCN1C(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 19532282 GAKGAXOAPHUHPM-OAHLLOKOSA-N 460.928 3.316 0 40 JGAB CCN(CC(=O)N[C@H](C)c1ccc(OC)cc1)S(=O)(=O)c1ccc(Br)cc1 20014628 GPLDFIHYUGBUKJ-CQSZACIVSA-N 455.374 3.346 0 40 JGAB COc1ccc(Cl)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1 20358409 QOAUCSAWTIUPDE-UHFFFAOYSA-N 480.034 3.462 0 40 JGAB C[C@]12C(=O)N(CCN3CCOCC3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 20611388 LXOAZBFYBWVYIT-IDISGSTGSA-N 493.007 3.185 0 40 JGAB biogenic CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22788920 HEMVMBHCJLSORE-UHFFFAOYSA-N 483.594 3.083 0 40 JGAB CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(Cc2ccccc2)CC1 22929845 SAYWPTXNETVRCI-HSZRJFAPSA-N 468.627 3.072 0 40 JGAB CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1 23608066 AGBDRWDEUKRKPI-UHFFFAOYSA-N 454.577 3.135 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCCC3)C2)cc1 30556867 MGGBCOOYMLEBED-JOCHJYFZSA-N 471.623 3.008 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CCc1nnc(-c2ccc(C)cc2)o1 32780859 ZKEWYDRAASZTDX-UHFFFAOYSA-N 477.521 3.280 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)c2)C1 32835913 JAQLOJSWUYZYCY-GJZGRUSLSA-N 495.527 3.345 0 40 JGAB O=C(NCCc1ccccn1)C1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 32912024 KVBCLQSPABGFTA-UHFFFAOYSA-N 495.583 3.051 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(C)[C@H](C)c3cccs3)cc2)C[C@@H](C)O1 36435372 WMWUMJGMMHFRES-BRWVUGGUSA-N 451.614 3.178 0 40 JGAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 36788208 BDQSBCPSLBXKCP-ZDUSSCGKSA-N 482.591 3.497 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[nH]c(=O)c32)cc1 40400413 OSENILTYTLCDMP-KRWDZBQOSA-N 461.478 3.063 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 43710785 YEOGNTRCDZYZBO-QLFBSQMISA-N 468.941 3.216 0 40 JGAB biogenic CCOC(=O)c1cc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)ccc1Cl 44900626 AOUORJCFAAADSU-UHFFFAOYSA-N 482.942 3.083 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H](C)N1CCN(c2ccccc2OC)CC1 57063866 CMHZVLYHRUVAHF-MRXNPFEDSA-N 466.538 3.121 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415575 ILWWBNHYBFVORQ-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccc(Cl)cc1 57426774 MNCCARBFOCBMJZ-UHFFFAOYSA-N 457.914 3.382 0 40 JGAB Cc1ccc(C2=NN(C(=O)CN[C@@H](C)c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccs3)C2)o1 58159132 JKKRYXVLWUETSL-HNAYVOBHSA-N 472.592 3.325 0 40 JGAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O 222775150 RPDUQLQDMVOICO-UHFFFAOYSA-N 459.568 3.116 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223450782 BXOGOPOAZWTZFT-QFIPXVFZSA-N 489.638 3.138 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223678696 WGZMJZUTTYAOSF-GOSISDBHSA-N 495.592 3.373 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2ccccc2C)no1 223720248 VKWBEJVBBWMMGD-UHFFFAOYSA-N 484.578 3.087 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223764242 NQKYQPMIDHKXOM-SFHVURJKSA-N 480.030 3.294 0 40 JGAB COc1cc2ccccc2cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224324155 PABLWRODFYWWSB-UHFFFAOYSA-N 454.548 3.442 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224369321 GOEHGLPNUHRSAX-HXUWFJFHSA-N 498.020 3.497 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)ccc21 225038110 QISQQVYPHPENEC-FQEVSTJZSA-N 481.555 3.195 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)c1ccc2c(c1)OCO2 225153947 YMSNMCUAVSYGAS-UHFFFAOYSA-N 477.564 3.167 0 40 JGAB O=C(N[C@H]1C[C@H]2CC[C@H]1C2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 249995659 NNBGLBHZLWUFAY-IEZWGBDMSA-N 455.418 3.296 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260908769 PTPFLARWGUWHNV-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408642106 NTXUZLLKZJBZOZ-IPHXSNPTSA-N 450.466 3.464 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@H]2c2ccc(Cl)cc2)cc1 409061152 WGUGYUSUVQZBJP-WAUWHALJSA-O 464.929 3.373 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2cccc(C)c2)cc1 409063489 LSICSHUUOXBVIT-UHFFFAOYSA-N 451.548 3.232 0 40 JGAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 409126137 AVPFOSYNQPMINJ-CQSZACIVSA-N 461.312 3.301 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 409194935 NBQYAJZARXJIQC-MHWRWJLKSA-N 474.311 3.388 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 409378134 MKHWPTTYHDHIDJ-UHFFFAOYSA-N 495.601 3.219 0 40 JGAB COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409390132 SMJCXQKGLSIGPU-UHFFFAOYSA-N 484.574 3.220 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1cc(C)cn1 585280358 NELNGPNICVYBQP-MHZLTWQESA-N 499.583 3.451 0 40 JGAB CCc1c(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)[nH]c2ccc(C)cc12 643564162 QHFAQHADXHHDKV-IBGZPJMESA-N 482.625 3.083 0 40 JGAB COc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 798835 GSJTWFUREOELRC-UHFFFAOYSA-N 484.965 3.119 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2cc(CC)ccc2[nH]c1=O 1374048 JARJWZIIHAKFOW-QFIPXVFZSA-N 478.553 3.387 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)s1 1770478 HJAANFQIYFQLEF-UHFFFAOYSA-N 456.505 3.260 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4OC)CC3)cc21 2297326 NSTCJCAVNMQPHS-UHFFFAOYSA-N 484.553 3.386 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 2347839 LWRBBMKGJVVERH-UHFFFAOYSA-N 471.564 3.030 0 40 JGAB O=C(Nn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O)c1ccccc1 2971465 XJLJPDAWVFQENT-UHFFFAOYSA-N 455.499 3.081 0 40 JGAB COc1cc(NC(=O)CC[C@@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)cc(OC)c1 8879864 SYNQYQJYRCPKII-NRFANRHFSA-N 450.495 3.271 0 40 JGAB biogenic CCCCOc1ccc(CC(=O)NCCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1 9018990 JJODRRXRKHLNHX-UHFFFAOYSA-N 452.507 3.101 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)ccc1NC(C)=O 9128287 ALNHPNJSCWXSLR-HOTGVXAUSA-N 495.623 3.406 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2n1 9349848 IYZDZSXJSWZJNG-UHFFFAOYSA-N 478.578 3.391 0 40 JGAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)c1 9382077 VJNSHIYFLUCVOC-UHFFFAOYSA-N 496.980 3.236 0 40 JGAB O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)OCc1ccccc1 9410551 ILMFTXKMFKJNHB-ZWKOTPCHSA-N 468.959 3.297 0 40 JGAB Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)[nH]c2cc1C 9428145 QNLVUVFEIIJEKC-UHFFFAOYSA-N 467.591 3.292 0 40 JGAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(Cl)nc1 9440465 VGLYYSUDMIAOCD-UHFFFAOYSA-N 463.918 3.165 0 40 JGAB COc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1S(=O)(=O)N1CCOCC1 9491681 GJXFRXCYPLWSDP-UHFFFAOYSA-N 460.581 3.343 0 40 JGAB CC(=O)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(-c4ccccc4)cn23)n(C)c1=O 9713397 PZDGMBRNOMRGGH-UHFFFAOYSA-N 461.909 3.356 0 40 JGAB Cc1ccsc1CN(C)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 9753680 QIZJXTRGTRMHIC-UHFFFAOYSA-N 457.625 3.284 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1 9834302 VQFIDWRSSAKCIP-UHFFFAOYSA-N 483.634 3.346 0 40 JGAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9838329 CHNWDCIESWSIDZ-CQSZACIVSA-N 450.973 3.062 0 40 JGAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1 10543611 CGIILCBPFJPYJP-KRWDZBQOSA-N 462.568 3.076 0 40 JGAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 10876061 MUVHEDZJMPPONM-WOJBJXKFSA-N 469.607 3.336 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)CC2)c(C)c1 12519827 DTCQEXAKARGOPF-HSZRJFAPSA-N 484.597 3.483 0 40 JGAB O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12909657 MTOSXVGTIOKQNA-QFIPXVFZSA-N 490.585 3.110 0 40 JGAB COc1ccc([C@@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 12920068 HHXPZDOJVIDHHI-DEOSSOPVSA-N 471.623 3.389 0 40 JGAB C[C@H]1CN(C(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)C[C@@H](C)O1 13134517 PABRLYJQSJODIA-MJBXVCDLSA-N 486.999 3.383 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1ccco1 13839368 NWBCSWZYBNKOGO-ZEQRLZLVSA-N 486.572 3.393 0 40 JGAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 13956757 ZNMLUXARRRYBJQ-UHFFFAOYSA-N 493.467 3.105 0 40 JGAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)N1CCCC1 14111494 RUUWFNPVNWSZQK-LJQANCHMSA-N 461.584 3.030 0 40 JGAB O=C(CCn1cnc2sccc2c1=O)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 14421579 VOYSBZRDCRVWSG-UHFFFAOYSA-N 451.548 3.474 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)cc1Cl 15019709 CWTCAEITEOMKEN-UHFFFAOYSA-N 480.015 3.474 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)s1 15193533 JQIVQKJMFZYIFN-OKILXGFUSA-N 466.581 3.462 0 40 JGAB COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)c3ccc(Cl)cc3)c2=O)cc1OC 16959889 DCCJEHRFFGNKAO-UHFFFAOYSA-N 479.920 3.354 0 40 JGAB COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)c1 19924445 PPQHPEWLVUPXQN-UHFFFAOYSA-N 479.602 3.132 0 40 JGAB Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1[C@H]1COc2ccccc2O1 21137098 XWDYCTCYAAPKNW-OAHLLOKOSA-N 485.591 3.098 0 40 JGAB Cc1noc(C)c1CSc1ncccc1C(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 21677406 LFYAHBBPPCCJLS-HXUWFJFHSA-N 452.536 3.475 0 40 JGAB Cc1cc(O)c([C@@H](c2ccccn2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698301 FNSCJBMQGPABLE-RUZDIDTESA-N 457.534 3.205 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)N1CCC(c2ccccc2)=N1 23956562 DBQBSWZPXWBWOG-UHFFFAOYSA-N 494.596 3.145 0 40 JGAB CCOc1cc(COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OC(F)F 24828758 YLNSQWRSRIQBDV-UHFFFAOYSA-N 471.478 3.065 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NCCN1C(=O)CSC1=O 25395788 DYUTTZUYYJNZKD-UHFFFAOYSA-N 499.593 3.231 0 40 JGAB CCc1ccc([C@H](C)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1 32636363 JQIOQHBENZGFDI-INIZCTEOSA-N 489.619 3.381 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1 32904549 CUDFIIKIAKFUAW-UHFFFAOYSA-N 454.596 3.034 0 40 JGAB COc1cc(Br)c(CC(=O)NCCc2cc(F)cc3c2OCOC3)cc1OC 32921850 UYRQUXYFOUYVTI-UHFFFAOYSA-N 454.292 3.373 0 40 JGAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccccc21 36354837 ZBUWWGCJJMZIGZ-JOCHJYFZSA-N 471.941 3.352 0 40 JGAB CN(CC(=O)NC(C)(C)C)C(=O)c1cc(Br)ccc1I 39980577 OPEYETCTJBXLFM-UHFFFAOYSA-N 453.118 3.040 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1)Nc1cccc(F)c1 61695602 NSHLVBRQKVSWHI-UHFFFAOYSA-N 487.535 3.449 0 40 JGAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205076 KYEWWHHXUKVRLI-QFIPXVFZSA-N 461.006 3.461 0 40 JGAB CCOc1ccccc1NC(=O)CN1C(=O)N[C@@H](c2ccc(SC)cc2)C2=C1COC2=O 71326830 FEKJSQWNYQKQHC-NRFANRHFSA-N 453.520 3.323 0 40 JGAB Cc1sc(=O)n(CC(=O)O[C@@H]2CCC[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)c1C 84061866 PRXCXYGVKCPNAU-VQTJNVASSA-N 450.004 3.467 0 40 JGAB COc1ccc2[nH]c(=O)c([C@@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)cc2c1 96223431 KBCFUESJDJMZRC-YJYMSZOUSA-N 470.551 3.344 0 40 JGAB COc1cc(OC)cc(N2C(=O)C[C@@H](N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2=O)c1 100210897 MSUKOALWKBZJCH-HSZRJFAPSA-N 480.952 3.360 0 40 JGAB CSCC[C@@H](C(=O)O[C@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220453 HZTXLTZBHYMZJJ-SIBONBADSA-N 467.587 3.284 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21 103519070 KZEUTKQNAREPMT-AKHDSKFASA-N 455.301 3.346 0 40 JGAB COc1ccc(C(=O)NCc2c(OC)cccc2OC)cc1S(=O)(=O)N1CCCCCC1 222925830 DTAYYERUROJTQL-UHFFFAOYSA-N 462.568 3.207 0 40 JGAB COC(=O)CSc1nnc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)s1 223357375 IUSYNDPAVUAUBT-UHFFFAOYSA-N 492.604 3.189 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223588804 FDBZGYFYPMAFPM-LJQANCHMSA-N 477.602 3.234 0 40 JGAB CCc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224048043 FHZPYEQFOXLJGE-HNNXBMFYSA-N 454.976 3.261 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224958123 QZIAHJFRDAIBJK-HSZRJFAPSA-N 491.629 3.214 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1Cl 224988948 NIYOCWOIMCFJJS-UHFFFAOYSA-N 458.367 3.235 0 40 JGAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)ccc21 225106242 BSJAOTMADZXACS-ZDUSSCGKSA-N 451.595 3.184 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225174996 MGLFEBQTTBFFRI-OAQYLSRUSA-N 477.602 3.234 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225432606 PTBRPEYJRLFHRB-QFIPXVFZSA-N 473.639 3.137 0 40 JGAB COC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225523002 ACIAQZOBCOMMNM-UHFFFAOYSA-N 452.901 3.031 0 40 JGAB COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21 245230490 STBASNCJHGGJBO-QSGNWFJVSA-N 492.478 3.275 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3ccccc3F)C2)CC1 257265190 LXRKZYVYYRILGA-AREMUKBSSA-N 453.558 3.291 0 40 JGAB Cc1noc(C)c1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257267558 MHUVVCJNUOTHFR-XMMPIXPASA-N 475.973 3.495 0 40 JGAB CCc1noc(C)c1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257308026 TVCYVHWFUSRDEX-RUZDIDTESA-N 473.545 3.235 0 40 JGAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3ccccc3F)CC[C@@H]2Oc2ccccc2)CC1 257315411 VBEMGQDHGKQTIG-DHLKQENFSA-N 467.585 3.219 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260916004 GENWOCYKITYPCF-LJQANCHMSA-N 473.639 3.347 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1 408556710 KDTNLWZIDCOQEO-SFHVURJKSA-N 452.960 3.148 0 40 JGAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)O)C3=O)cc2I)c1 408592649 NFOUGGLKGMSYCJ-CXUHLZMHSA-N 492.269 3.156 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)cc1 408659257 KJEKORJSAUWTBY-XGRCMKMKSA-N 460.486 3.109 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1 408882046 OXEIWUFQBMORHR-FNGUVFISSA-N 483.977 3.482 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 409046318 JZLGZSBNNTZBFP-WOJGMQOQSA-N 458.467 3.443 0 40 JGAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)c1 409389722 IPTZREGLAZMGLS-UHFFFAOYSA-N 454.932 3.159 0 40 JGAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCC(CO)CC2)OCCCCCN1 643576235 UENPDRLOQSDKMI-UHFFFAOYSA-N 479.621 3.212 0 40 JGAB CC(C)OC[C@H](O)CNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584261 KBMJNSQPYNLVSU-XMMPIXPASA-N 482.625 3.298 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc2c1 890198 WIMRTASIZIPQIW-YKSBVNFPSA-N 456.550 3.463 0 40 JGAB Cc1cc(C)c2cc(CN(CCO)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c2c1 914615 BYSNXVNHKAUUMI-UHFFFAOYSA-N 454.470 3.347 0 40 JGAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)c1 922470 DOWRXCWSRNXOHM-HSZRJFAPSA-N 490.564 3.142 0 40 JGAB CCCC1=C(C(=O)OCC)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 989326 VKBXUTSKUMEGES-AREMUKBSSA-N 462.502 3.438 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1 1351219 POHVKVQCCJAIPR-UHFFFAOYSA-N 485.591 3.252 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1 1364098 MPQRIDPCTHFLIM-HNNXBMFYSA-N 489.550 3.339 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1cccs1 2301336 HYPANMPTSLAKPX-RCBBPTIPSA-N 479.377 3.215 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)S(=O)(=O)c1ccccc1C3=O)CC2 2351388 WRLWKAVTKYQVSU-UHFFFAOYSA-N 463.511 3.280 0 40 JGAB Cc1ccc(NC(=O)CSc2nc3ccccc3s2)c(S(=O)(=O)N2CCOCC2)c1 3240307 RTCUFKIYKFJSNF-UHFFFAOYSA-N 463.606 3.356 0 40 JGAB Cc1ccc(CNC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 3292185 UQBCETVWVJHACV-UHFFFAOYSA-N 496.541 3.040 0 40 JGAB COc1cc(CCC(=O)OCC(=O)Nc2cccc(I)c2)cc(OC)c1OC 3318825 ZDKUWTLNXWARMV-UHFFFAOYSA-N 499.301 3.432 0 40 JGAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1OC 3342367 VBMYZGPPEAPWJD-UHFFFAOYSA-N 451.500 3.353 0 40 JGAB Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3386527 FVXBVVOQCOGQIE-KRWDZBQOSA-N 486.623 3.265 0 40 JGAB CC[C@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cccc(O)c1 6821177 JKFPBLVXYCJEEE-JOCHJYFZSA-N 464.570 3.328 0 40 JGAB O=C1Nc2ccc(/C=C/c3ccccc3)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@@H]12 8296829 JDBUXBVIMFLLBY-XGTLJDLRSA-N 479.583 3.432 0 40 JGAB biogenic,in-vitro Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1 8754574 MNVRSSZTULSNRX-UHFFFAOYSA-N 489.395 3.090 0 40 JGAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2NC(=O)c2ccccc2)cc1 8763777 FIVKFPBIYCXQCA-NRFANRHFSA-N 476.464 3.345 0 40 JGAB Cc1c(CC(=O)N[C@@H](C(=O)NCCCC(=O)O)C(C)C)c(=O)oc2cc3oc4c(c3cc12)CCCC4 8791806 SDBAOWNEXKENLL-RUZDIDTESA-N 496.560 3.391 0 40 JGAB biogenic COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1 9109469 ATTLUMNTJNZHLW-QGZVFWFLSA-N 459.550 3.358 0 40 JGAB COc1ccc(NCC(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9120792 DZLRPXJUFLNFTA-UHFFFAOYSA-N 481.574 3.434 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N(C)C)cc1 9283165 JLUAHVNIOBELFR-JPYJTQIMSA-N 459.612 3.149 0 40 JGAB CC(C)CN(C(=O)CN(C)Cc1ccc([C@@H]2C[C@@H]2C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9514982 QHQPCNPBSAPYPC-GHTZIAJQSA-N 493.608 3.005 0 40 JGAB Cc1c(-c2ccccc2)sc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1C(=O)N1CCOCC1 9637924 ZIJIQYDYTQODCS-UHFFFAOYSA-N 488.573 3.488 0 40 JGAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc1=O)CCCC2 9747076 JCJCLCFCGMSICU-UHFFFAOYSA-N 456.612 3.397 0 40 JGAB O=C(COc1cccc(Br)c1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9870843 BWNSTLSLWCVFIJ-UHFFFAOYSA-N 476.371 3.140 0 40 JGAB COc1cccc(NC(=O)CSC(Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973786 QMUZXJGMBBMIBZ-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 10187109 TWBJYTWXALEGDF-HNNXBMFYSA-N 498.602 3.138 0 40 JGAB Cc1ccc(-c2nc(SCC(=O)N3CCOCC3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 11695916 MVXVTROJZFDPNO-UHFFFAOYSA-N 457.577 3.169 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1 12479263 QCYBQGAFZLGSFF-SFHVURJKSA-N 452.534 3.372 0 40 JGAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC 12705129 UYKSIFICFQSGLZ-UHFFFAOYSA-N 492.580 3.148 0 40 JGAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC)c(OC)c2)NC(=O)N[C@@H]1c1ccc(C)o1 12737222 VTOCBTMYMIOLTF-JYLQPTBZSA-N 484.505 3.423 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C)CCc3ccco3)cc2)cc1 12877721 BCHGCOIBDBUFRE-QGZVFWFLSA-N 469.563 3.468 0 40 JGAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12981469 WQDLLPRMHPEWSD-ZDUSSCGKSA-N 467.378 3.297 0 40 JGAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 14247803 ZBKUQTYCKMHQGD-GOSISDBHSA-N 475.998 3.154 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c1 14722989 WJLXCVUHMWVSTL-UHFFFAOYSA-N 475.655 3.110 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 16013427 XUMGYZOJSRZCLJ-IMBSWCNGSA-N 469.516 3.032 0 40 JGAB COc1cc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc(OC)c1 16843098 BQVNSSLPHMDEPH-UHFFFAOYSA-N 485.953 3.493 0 40 JGAB COc1cc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1 18169754 ZBIFONGMWBTBNO-UHFFFAOYSA-N 459.502 3.197 0 40 JGAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1 19973267 AHCWTMBBNHVOKR-HSZRJFAPSA-N 491.571 3.329 0 40 JGAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 20019008 PSDYEBQCDJVDCG-HNNXBMFYSA-N 467.385 3.490 0 40 JGAB Cc1ccccc1OCC(=O)N1CCN(c2nnc(SCC(=O)Nc3ccccc3)s2)CC1 23141664 FTPWMUDCGUACSP-UHFFFAOYSA-N 483.619 3.305 0 40 JGAB CC(C)OC(=O)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1ccccc1Cl 23188060 LEXZZJYTPAIOIU-NRFANRHFSA-N 494.013 3.335 0 40 JGAB CCOc1ccc(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1OCC 23330597 KVDPEZGLROXAJR-QGZVFWFLSA-N 487.578 3.090 0 40 JGAB CCCCc1ccc(NC(=O)COC(=O)C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1 23486163 PZOSOWNCLMQKHA-UHFFFAOYSA-N 486.565 3.405 0 40 JGAB O=C(c1sc(-c2ccccc2)nc1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 24602273 ISPKYFHNFGWWIV-HXUWFJFHSA-N 467.616 3.422 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN([C@@H](C)c3nc(-c4ccccc4)no3)CC2)nn1-c1ccccc1F 24821898 YDWYYYXCIDGFPY-SFHVURJKSA-N 488.523 3.249 0 40 JGAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccccc1Nc1ccccc1 24926187 GRSZRWSUCCKHHI-UHFFFAOYSA-N 451.548 3.381 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nc(C)cs1 25107588 DIAKWRLKJIMKDM-ZSZQSSIHSA-N 496.630 3.161 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)c1 27159023 GNWHPIBDNSRIIK-UHFFFAOYSA-N 467.547 3.295 0 40 JGAB COC[C@H]1CCCN1C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 30884084 MQSRAMOLPPUMDY-DZPSLHJTSA-N 471.642 3.277 0 40 JGAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccc(C)c(C)c3)CC2)c(C)c1 32669904 KEIAMPWCHPNPJC-UHFFFAOYSA-N 490.647 3.089 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1 32781191 ZGRJXLASXCBABF-UHFFFAOYSA-N 471.957 3.067 0 40 JGAB O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 32873563 COCVKSDGGXFNPJ-UHFFFAOYSA-N 461.569 3.360 0 40 JGAB CC[C@@H]1CCCCN1C(=O)[C@H](C)S(=O)(=O)Cc1cc2c(cc1Br)OCCO2 32929797 AYLLYPMUQPBEDX-DZGCQCFKSA-N 460.390 3.315 0 40 JGAB O=C(CCCc1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32983346 RBNHMJKXRWWWEV-FQEVSTJZSA-N 451.548 3.130 0 40 JGAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 35131267 VRTLLABJVCMVLP-UHFFFAOYSA-N 459.959 3.180 0 40 JGAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1C 40081502 DAZWFRUHMYSNAW-HZUJZGFBSA-N 489.663 3.482 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NC[C@H](C)N1CCCCC1 40157565 OQAGGBXKJQFERX-YJBOKZPZSA-N 456.450 3.291 0 40 JGAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)c(C)c1 57493212 GSVFJIHGALJRBZ-UHFFFAOYSA-N 455.486 3.425 0 40 JGAB O=c1c(Cl)c(N2CCN(Cc3cccc(O)c3)CC2)cnn1-c1ccc(C(F)(F)F)cn1 60349549 LSEWTMTTWOANNF-UHFFFAOYSA-N 465.863 3.328 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1 64986408 UFYMQHXMHVPUED-QHCPKHFHSA-N 482.514 3.327 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205123 PQUJEJOKPMUMRN-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689598 YBRJSKXAXJGTCI-QHCPKHFHSA-N 484.984 3.260 0 40 JGAB Nn1c(SCC(=O)NC(=O)Nc2ccccc2)nc2scc(-c3ccccc3)c2c1=O 71415896 FHJZHXGYDOFTGP-UHFFFAOYSA-N 451.533 3.279 0 40 JGAB CC(C)(C)NC[C@@H](O)c1cc(CO)c(O)c(Cc2cc([C@@H](O)CNC(C)(C)C)ccc2O)c1 77270657 YGTPUUFMIIQKAR-XZOQPEGZSA-N 460.615 3.024 0 40 JGAB in-vitro O=C(COc1ccccc1C(=O)NCCCN1CCCC1=O)Nc1ccc(Br)cc1 89811860 UKNLJSIUWYBRQC-UHFFFAOYSA-N 474.355 3.209 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccc(F)c5)CC4)c3CO2)cc1 97943782 FWIMOHHKCRQYKR-HSZRJFAPSA-N 477.540 3.166 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N[C@H](c1ccc(F)cc1)c1cccs1 103279220 GDIALBNFDUILFL-RCZVLFRGSA-N 495.576 3.219 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 222628975 JOHWXPFUFRCNAU-UHFFFAOYSA-N 474.579 3.421 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)c(C)c1 222789588 IKJZSSOSGXWNFO-UHFFFAOYSA-N 467.385 3.414 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222816654 CKFTWOPJVLTAEM-QFIPXVFZSA-N 489.638 3.102 0 40 JGAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222878564 WPWOLSMCIFKVQR-MRXNPFEDSA-N 481.565 3.063 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223708618 OJMNFHPBNMARHE-BDTNDASRSA-N 467.610 3.092 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223857328 PSQHNJOVFHQBCN-IBGZPJMESA-N 477.602 3.152 0 40 JGAB O=C(CSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224277396 AJLYIFLFALTPAR-UHFFFAOYSA-N 455.001 3.412 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225550648 QVPSDOAPYZTFHE-SIKLNZKXSA-N 499.633 3.252 0 40 JGAB O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](/C=C/c3ccccc3)c3sc(=O)[nH]c3S[C@@H]12 245238551 UAJPZFQBOLUYDE-ZJFLCPLUSA-N 496.610 3.440 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCC(=O)N2)C1 257250285 JLXNOCXMABOEOI-RXFWQSSRSA-N 469.532 3.067 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(OC)cc2)cc1 408560578 DLAOEBOVNFWALA-UHFFFAOYSA-N 479.489 3.066 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408598272 YQXIVKZDNQOQEX-QFIPXVFZSA-N 452.532 3.392 0 40 JGAB CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Cl)ccc21 408603705 GWFKGBOKDZGELX-UHFFFAOYSA-N 463.719 3.434 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1 408659255 KJEKORJSAUWTBY-NPFVIJTESA-N 460.486 3.109 0 40 JGAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409060586 VAJXHNRZSFOUDJ-UJYVDFKESA-O 494.955 3.382 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(N)=O)cc2)cc1)c1ccccc1 409221474 QTVBHOOVCGDSMJ-KRWDZBQOSA-N 451.548 3.396 0 40 JGAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 409341178 DFXRRZUHVXDHJN-FQEVSTJZSA-N 481.578 3.460 0 40 JGAB COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730637 QHAGEXWEGLYUDU-JOCHJYFZSA-N 479.529 3.100 0 40 JGAB biogenic Cc1ccc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c(=O)n1C 643554371 HLLLLQDWBHVLHD-UHFFFAOYSA-N 452.599 3.051 0 40 JGAB COCc1cccc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 643557288 UTYPGWVQKBCAJF-MHZLTWQESA-N 466.578 3.308 0 40 JGAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 2112149 OHHGAKQLCZCHGB-LYZGTLIUSA-N 498.620 3.483 0 40 JGAB biogenic COc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1 2410479 OZBIGDJKNBHLCF-DZGCQCFKSA-N 462.593 3.051 0 40 JGAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3318640 FWYCNMICGZOHNY-UHFFFAOYSA-N 494.978 3.371 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NN2C(=O)c3cccc4cccc(c34)C2=O)ccc1Cl 3404514 CCWDGKMMZQRXEL-UHFFFAOYSA-N 485.949 3.465 0 40 JGAB COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccn2)C1 4259050 YBJDWTHVMWKXLP-DLBZAZTESA-N 459.506 3.155 0 40 JGAB biogenic,in-vitro O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 8718201 UGZWIUNZXUXCBH-UHFFFAOYSA-N 464.469 3.038 0 40 JGAB CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1 8722842 ZWMVZOFKMUIBQC-UHFFFAOYSA-N 467.332 3.476 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccccc3)CC2)=N1 8758154 MNKXFUOGYCUENG-DEOSSOPVSA-N 469.545 3.484 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 8851771 QEECVNAQESHTBS-UHFFFAOYSA-N 473.570 3.491 0 40 JGAB COCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(C[C@@H]1CCCO1)C(=S)N[C@@H]2c1ccccc1 8877894 NNWVVUBJPMZOIY-WWNPGLIZSA-N 478.618 3.085 0 40 JGAB Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 8882856 OZGUJRHWDLEGFS-MOPGFXCFSA-N 463.559 3.217 0 40 JGAB biogenic Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)c1 8917502 IAGOPORZQWFHOS-GOSISDBHSA-N 466.563 3.356 0 40 JGAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1C(=O)NC1CCCC1 9113353 FLAABLUDQQACIC-UHFFFAOYSA-N 470.595 3.194 0 40 JGAB CC(C)C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 9215994 ZBVXRALEAFWXMO-PUFAWVJESA-N 451.954 3.349 0 40 JGAB Cc1nn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 9223342 DJPYQOFYERUQSE-HUUCEWRRSA-N 489.985 3.279 0 40 JGAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C 9263740 WVDQMPBZMJUNAW-PBHICJAKSA-N 450.008 3.228 0 40 JGAB CCCn1c(CSc2nnc(-c3ccco3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9338180 TZEHVTZLWXJCOM-UHFFFAOYSA-N 489.579 3.403 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1 9379186 PISPRZPFLGPZSK-UHFFFAOYSA-N 478.549 3.418 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1 9492706 ALPIIVHUWYUNPP-UHFFFAOYSA-N 491.617 3.436 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CSCC(=O)Nc3cc(C)on3)cs2)cc1 9493130 JNQUPSUWVYWKCZ-UHFFFAOYSA-N 474.564 3.344 0 40 JGAB Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(=O)n(-c2ccccc2)n1C 9514925 JPWWEAWPIMOVRY-HHHXNRCGSA-N 483.528 3.043 0 40 JGAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1OCC 9539535 ZIEUXURYSIFPJP-UHFFFAOYSA-N 451.422 3.241 0 40 JGAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9548544 LZINHXXFVGKILI-UHFFFAOYSA-N 453.564 3.284 0 40 JGAB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9635045 UBMFHUIRCDTYCO-UHFFFAOYSA-N 456.252 3.273 0 40 JGAB O=C(NCCc1ccccc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739703 LRJYCSUJVUKIHZ-UHFFFAOYSA-N 469.588 3.187 0 40 JGAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3cc4cc(Br)ccc4oc3=O)n2)cc1 9844099 OXMZTWBXAKABAB-UHFFFAOYSA-N 496.317 3.218 0 40 JGAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccncc2)c1 9973797 UAZNVBLAJWTORR-RTWAWAEBSA-N 462.458 3.173 0 40 JGAB Cc1ccc2c(CC(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)coc2c1C 9984780 DIOASCQVOPFCHJ-UHFFFAOYSA-N 469.563 3.117 0 40 JGAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 12253781 SVULMFGDKUBATL-HXUWFJFHSA-N 461.609 3.025 0 40 JGAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1OC 12437400 XLENQBCXHAUHHJ-FQEVSTJZSA-N 494.953 3.002 0 40 JGAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n[nH]2)c1 12468539 JFTDLQAHHBPKSL-HOTGVXAUSA-N 470.551 3.141 0 40 JGAB Cc1ccc(-n2c(SCC(=O)N[C@H](Cc3ccccc3)C(=O)O)nnc2N2CCCC2)cc1 12593695 AXRDHJYVXIFXTR-HXUWFJFHSA-N 465.579 3.080 0 40 JGAB Cc1ccc(NC(=O)CN(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCCCC1 12613260 KANLWFIEMGEWML-UHFFFAOYSA-N 495.649 3.485 0 40 JGAB CCn1c(CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 12628140 ZLXCPTXJTJNDNO-FQEVSTJZSA-N 498.605 3.161 0 40 JGAB CCOC(=O)C1=C(COC(=O)Cc2ccccc2Cl)NC(=O)N[C@@H]1c1ccc(OC)cc1 12693691 MVZYIAYJNQUWSF-OAQYLSRUSA-N 458.898 3.306 0 40 JGAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12750981 PNKXQUCJCPBBTO-HZMBPMFUSA-N 472.548 3.351 0 40 JGAB C[C@@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(Cl)cc1 12778655 VDEHETLIKOSXHF-OAHLLOKOSA-N 477.970 3.300 0 40 JGAB COc1cc(Br)c(CC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1OC 12781691 AXBSPAOJAOAXAG-UHFFFAOYSA-N 490.398 3.100 0 40 JGAB Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12795771 ZNMAJTJQKVMBTI-GOSISDBHSA-N 455.561 3.304 0 40 JGAB Cc1ccc(NC(=O)Cc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 12847869 MSHRGJAFEGJECO-UHFFFAOYSA-N 457.577 3.321 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc(C(=O)O)cc1)Nc1ncc(Cc2ccc(F)cc2)s1 12941303 VYBCZXIFPRTFJJ-UHFFFAOYSA-N 477.539 3.268 0 40 JGAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 13121108 DFVHRYWQAAXXII-RUZDIDTESA-N 491.613 3.241 0 40 JGAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)[C@H](C)Cc2cccs2)cc1 13163917 SUXUJKNNWSLVCD-QGZVFWFLSA-N 490.589 3.169 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(OC)c(OC)cc3[nH]c1=O)N(C(=O)C1CC1)CC2 13455030 XUZLCWZUPJUKGS-DEOSSOPVSA-N 464.518 3.447 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)C1=O)N1CCOCC1 13514160 CEPSQDDQYMPGRU-ATVHPVEESA-N 465.453 3.391 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc2c(c1)OCCCO2 14116544 MDZDVSFFEKWHKD-UHFFFAOYSA-N 466.563 3.299 0 40 JGAB COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 14125738 ZUHKFHZSYIYSDS-UHFFFAOYSA-N 457.552 3.159 0 40 JGAB C[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 14128845 ZEBQYUJWSYKEAU-IRXDYDNUSA-N 469.529 3.278 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2)cc1C 14249408 NNTWJLIFZOKGMF-GOSISDBHSA-N 450.601 3.085 0 40 JGAB O=C(CSCCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 14252407 KYGWTLYYHMRWIC-UHFFFAOYSA-N 483.453 3.258 0 40 JGAB Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCN(C(=O)N2CCCCC2)CC1 14333274 ATEQGVPROZGPPW-UHFFFAOYSA-N 494.621 3.467 0 40 JGAB CCC1=Nc2ccccc2N=C(NC(=O)CN2CCOCC2)[C@H]1c1ccc(OC)c(OC)c1 14608128 JQPPVEGZEOFBFU-DEOSSOPVSA-N 450.539 3.462 0 40 JGAB COC(=O)[C@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15230371 LTSWLYCCHGXFDP-FKBYEOEOSA-N 462.452 3.159 0 40 JGAB CN(C)/C=c1\sc2c(S(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)c3ccccc3)n2c1=O 16044229 XJSQSVSXHHHJMZ-AQTBWJFISA-N 472.975 3.097 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C)n2C)S(C)(=O)=O)cc1 19925936 GVNUFIUVNJVXIQ-UHFFFAOYSA-N 459.597 3.129 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1C 20013707 YMUMZDJUXBYLCA-CQSZACIVSA-N 455.374 3.264 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2OC)cc(OC)c1OC 20153474 CTIHOHXSABVFHE-UHFFFAOYSA-N 454.888 3.199 0 40 JGAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)sc2c1 21786217 RFVMMDVHIGIHQS-UHFFFAOYSA-N 457.489 3.378 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3nc(-c4cccc(C)c4)no3)C2)cc1 22255617 ZIPVUYIEXXVLMD-HXUWFJFHSA-N 468.579 3.413 0 40 JGAB COC(=O)c1ccoc1COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O 22412538 XDNMKEABFQLXAC-UHFFFAOYSA-N 462.414 3.182 0 40 JGAB CCc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCN(CCO)CC3)c(O)n2n1 22854627 BCSOBWIISRETOI-MRXNPFEDSA-N 456.399 3.065 0 40 JGAB COc1ccc2cc([C@@]3(C)NC(=O)N(CN4CCN(CCOc5ccccc5)CC4)C3=O)ccc2c1 22932277 DPDQZGIEAOYMNW-MUUNZHRXSA-N 488.588 3.270 0 40 JGAB CCCn1c(SCC(=O)N(CC(F)(F)F)[C@H](C)C2CC2)nc2cc(S(N)(=O)=O)ccc21 23044580 OJTQSQHOEJJVBP-GFCCVEGCSA-N 478.562 3.375 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 24606165 WYPBMJIAUICJNI-UHFFFAOYSA-N 469.607 3.493 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 25278924 MZLUXLFLKXUHER-VLIAUNLRSA-N 479.624 3.371 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@H]1COc2ccccc2C1 26784458 BASJKYRXLVWKFD-SFHVURJKSA-N 478.570 3.428 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cn4ccnc4)cc3)C2)s1 30217451 HCEDFLBCHKFMLF-FQEVSTJZSA-N 458.609 3.018 0 40 JGAB Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)n2ncnc2n1 30591556 VXHJSJWJJXTZIH-HXUWFJFHSA-N 471.565 3.161 0 40 JGAB Cc1nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2nc1C 32740814 VQRLFYXXRZBTLF-UHFFFAOYSA-N 478.496 3.412 0 40 JGAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)OCc1cc(Cl)c2c(c1)OCCO2 32893024 BXCZRQICJFTHPH-UHFFFAOYSA-N 456.808 3.470 0 40 JGAB COc1ccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)c2C)cc1 41089649 IFMSDVRIOTVMAX-UHFFFAOYSA-N 477.473 3.287 0 40 JGAB CCc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1 41096928 WJHWRLHJOZLNAV-UHFFFAOYSA-N 486.575 3.471 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318402 LRJRMERLCXTQCN-JOCHJYFZSA-N 454.958 3.252 0 40 JGAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1 57589494 KFPCYUAJCQIVNH-NRFANRHFSA-N 466.586 3.333 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1C(N)=O 58203416 XTJQBRXRMVJDAU-OALUTQOASA-N 451.589 3.037 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287515 LEEKRKNILKWBCN-RUZDIDTESA-N 478.593 3.305 0 40 JGAB O=C(N[C@H]1CCCc2c1cnn2Cc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 70036651 CUNKANOKMXMYOP-LADGPHEKSA-N 482.581 3.417 0 40 JGAB CCOC(=O)C1=C(c2[nH]c(C)c(C(=O)OCC)c2C)NC(=S)N[C@H]1c1ccc(OC)c(OC)c1 102199294 OLRUFDMQCSVUOY-FQEVSTJZSA-N 487.578 3.319 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(c3cccnc3)NC(=O)[C@@]2(Cc2cccnc2)c2ccccc21 104096786 AAKAKEAFBDTRJZ-JDZJWIEASA-N 486.531 3.150 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1S(=O)(=O)N1CCOCC1 216292202 BMGGQRSIMSAZCP-QGZVFWFLSA-N 462.568 3.246 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222474609 BEDDRCWPDLKODG-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222955890 NUMNRZXIBKHIDD-INIZCTEOSA-N 483.993 3.107 0 40 JGAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)n1-c1cccnc1 223176908 WIBFCIIJFIBUNE-DNQXCXABSA-N 462.623 3.271 0 40 JGAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223684978 HJOLFOOSIBDFEZ-QGZVFWFLSA-N 451.618 3.032 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223867479 XEOPOJBCEQXUPY-OLMNPRSZSA-N 480.392 3.188 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224086320 UNQOQHJDUXMRJD-FQEVSTJZSA-N 473.639 3.205 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224290883 IYHDACGRZJOKQD-KRWDZBQOSA-N 498.020 3.435 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(F)c(F)c1 224512895 AJGYHGVAXBUJQR-UHFFFAOYSA-N 465.566 3.423 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224653834 MWYDGOAJEUHJAW-INIZCTEOSA-N 483.993 3.187 0 40 JGAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224788623 NGRHZEIZVABSQX-SFHVURJKSA-N 452.960 3.078 0 40 JGAB COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCCC2)c1 224948533 ZXAMXZOZZVNMHL-FOVJLYNBSA-N 495.620 3.203 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)CC1 225923467 RLWYFWZGGPGMJV-OAQYLSRUSA-N 471.623 3.062 0 40 JGAB CNc1nc(-c2ccc(OC)c(NC(=O)c3ccc(OC)c(S(=O)(=O)NC)c3)c2)cs1 226044831 UXCVHZDMLWBCJH-UHFFFAOYSA-N 462.553 3.029 0 40 JGAB O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(C3CCCC3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245229951 ISEXPHXRTHUVGR-IGDZPSGXSA-N 463.578 3.167 0 40 JGAB O=C(NC1CCCCC1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(Cc1ccccc1)[C@H]3C(=O)NC1CCCCC1 245230517 TWXHXVRWGCMGNB-SSBCBVQQSA-N 491.632 3.235 0 40 JGAB Cn1cc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cn2)cn1 257268118 MKHRXXRWXVNSEZ-JOCHJYFZSA-N 467.577 3.089 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)[C@H]3C[C@H]21 257333130 YAGSIVDOXGGHRD-XZYOPWHXSA-N 453.491 3.388 0 40 JGAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 260707303 BFMBDSQYRUAMRF-GOSISDBHSA-N 480.030 3.356 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl 260761193 SQJXABPUGHNXSJ-LJQANCHMSA-N 494.057 3.399 0 40 JGAB COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1 408614699 GNZISLONYQSGSQ-HXUWFJFHSA-N 473.529 3.382 0 40 JGAB CCOc1ccc(N(CC(=O)N[C@@H](C)COC)S(=O)(=O)c2ccc(Br)cc2)cc1 408620114 NAAGNRRNXRKVNB-HNNXBMFYSA-N 485.400 3.194 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1 408670855 YGTSGDQLURVWFY-XFEAKLGESA-N 475.501 3.142 0 40 JGAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1C(=O)N1CCOCC1 408693119 IIPJXZHFDHTNRL-UHFFFAOYSA-N 485.027 3.033 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408977241 WCPMDHLYFBUXPN-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB COc1cccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 409028634 OUTIFQCULLPZGH-UHFFFAOYSA-N 460.980 3.303 0 40 JGAB CC(=O)N1CCCN(C)CCN(C(=O)CCn2cnc3sc(C)c(C)c3c2=O)Cc2ccccc21 643553935 GXYOFEOZTLHMHG-UHFFFAOYSA-N 495.649 3.182 0 40 JGAB Cc1cc(N2CCC[C@](O)(CNC(=O)CCCn3c(C(F)(F)F)nc4ccccc43)C2)ncn1 2037880029 MMYWRCCAZMMTKD-QFIPXVFZSA-N 476.503 3.081 0 40 JGAB COc1ccc2c(c1)OCCN(Cc1nccn1C)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985601 PIQXEHGDTSNGCJ-FGZHOGPDSA-N 456.587 3.113 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 1368120 DXCJOXNOVCHPFL-UHFFFAOYSA-N 462.515 3.099 0 40 JGAB aggregator OC1CN(c2ccc(Br)cc2)CC(O)CN(c2ccc(Br)cc2)C1 1767414 KGSKMDMDVJISLR-UHFFFAOYSA-N 456.178 3.260 0 40 JGAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1 2332286 UAGCIHQTIFQPPO-UHFFFAOYSA-N 465.557 3.167 0 40 JGAB CC[C@@H](C)COC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2403501 OGWJZPLCMQZEBA-OAHLLOKOSA-N 481.578 3.260 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 3329839 KYRBSDGWTWFJPD-QFIPXVFZSA-N 485.993 3.208 0 40 JGAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc2c(c1)OCCO2 3333769 ODNJHVNJBYUEJX-UHFFFAOYSA-N 494.953 3.081 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 6481363 XAWTXSJSGVJTTA-KRWDZBQOSA-N 473.599 3.097 0 40 JGAB CCCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OCC 6481370 ZNBFPLNEUTVSLC-KRWDZBQOSA-N 487.626 3.487 0 40 JGAB Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3)nc2s1 8606944 ACQFBQGNSPELCW-UHFFFAOYSA-N 478.530 3.451 0 40 JGAB COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl 8613889 ZDEDPZKFVZPKMJ-UHFFFAOYSA-N 459.911 3.451 0 40 JGAB CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8718670 OIUFEKLXSGSGGN-SJORKVTESA-N 480.656 3.007 0 40 JGAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1OC 8897530 OSRXLNZIGWWIBI-UHFFFAOYSA-N 476.986 3.153 0 40 JGAB CCN(CC)CCNc1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(Cl)cc1 8912443 SFSJYIPBRVVYFB-UHFFFAOYSA-N 466.050 3.177 0 40 JGAB CN1CCN(c2sc(S(=O)(=O)c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 9203333 CORNIYDOYPJMKR-UHFFFAOYSA-N 498.051 3.214 0 40 JGAB CC(C)c1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 9217022 JYALAUGZKJOGQR-GOSISDBHSA-N 485.635 3.190 0 40 JGAB COCCNC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9238741 NMYLTYFRWXVFOS-MSOLQXFVSA-N 459.959 3.129 0 40 JGAB Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Br)s3)c(Br)cc21 9355191 LQOWLKBLEVAJPK-UHFFFAOYSA-N 481.191 3.264 0 40 JGAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3Cc3ccco3)nc2c1 9466414 ICSIIINYMCAEGI-UHFFFAOYSA-N 474.498 3.353 0 40 JGAB CC(C)c1cc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)on1 9593942 LJQCVPHYIPLCJK-HXUWFJFHSA-N 461.474 3.187 0 40 JGAB CSCC[C@H](C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)N1C(=O)c2ccccc2C1=O 9709866 CGBWEJDYYSXBTK-LJQANCHMSA-N 462.535 3.031 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)cc1 9740816 RRZBWAIQCFHZQL-UHFFFAOYSA-N 476.558 3.329 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(C)cc2)n2nnnc2N1 10231980 ASEUHXIMCCSLPI-KRWDZBQOSA-N 454.284 3.069 0 40 JGAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OC(F)F)cc2OC(F)F)N1)OCCCO4 12507755 RRRASSSFLDYTAV-MRXNPFEDSA-N 467.379 3.497 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cc(OC)cc(OC)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12689014 KJWUWEFSRIDUFK-HXUWFJFHSA-N 474.897 3.385 0 40 JGAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 12780295 RTCQOLXIFUBSDJ-FQEVSTJZSA-N 462.930 3.038 0 40 JGAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O 12912811 ZOEHJDKPDFUCFO-OALUTQOASA-N 485.606 3.213 0 40 JGAB Cc1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1Cl 13634091 VSRUOBZPYBBDSY-UHFFFAOYSA-N 467.946 3.458 0 40 JGAB COc1cc(CNC(=O)CCNS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1 14244490 DOFBOFNQLHMXRK-UHFFFAOYSA-N 454.548 3.259 0 40 JGAB COc1cccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 16026352 LVIRZOOCUHJQQF-ANARSLNQSA-N 492.535 3.344 0 40 JGAB biogenic Cc1cc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)c(C)n1Cc1ccc2c(c1)OCO2 16045720 NPLDJGMLQIYJNK-UHFFFAOYSA-N 484.530 3.293 0 40 JGAB COc1cccc(CN(C)C(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1OC 16422481 DSEDWIVGGUXMHL-UHFFFAOYSA-N 466.504 3.288 0 40 JGAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(=O)(=O)N(C)C)c1 20244925 UFMPQWLNMWSZPF-UHFFFAOYSA-N 460.600 3.083 0 40 JGAB CSc1nc(SCC(N)=O)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20394664 VHHYHEGHFNISRO-UHFFFAOYSA-N 491.664 3.227 0 40 JGAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(CCc5ccncc5)CC4)c12)OC(C)(C)CC3 20759268 HSRBPSFJJLEVMW-UHFFFAOYSA-N 491.588 3.366 0 40 JGAB biogenic CN(CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1)S(=O)(=O)c1ccc(Cl)s1 21711730 IHNGRAJWOWXLLJ-UHFFFAOYSA-N 481.983 3.283 0 40 JGAB Cc1cccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1C 21884374 XGXFCLZNCOHDFX-UHFFFAOYSA-N 475.574 3.162 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)c2)CC1 21905806 PIZPBZWWGYIVGR-RUZDIDTESA-N 463.603 3.337 0 40 JGAB CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc(Cl)c1OCC(N)=O 22110979 SWVMKTFROWYMNT-UHFFFAOYSA-N 463.947 3.276 0 40 JGAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)cc(C3CC3)nc21 24749186 HTNHFKIBDIXVRS-JOCHJYFZSA-N 478.549 3.271 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2cccc(I)c2)cc1 25044024 CUSUBARIQIYKLQ-UHFFFAOYSA-N 488.347 3.339 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 25128560 XSJBQDCAVVSAFX-HNNXBMFYSA-N 456.882 3.219 0 40 JGAB CCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@H](C)Oc3ccc(Br)cc3)c2)CC1 29805887 KQJOXTMPINNTLF-INIZCTEOSA-N 496.427 3.181 0 40 JGAB CCc1ccc([C@@H](NC(=O)COC(=O)c2ccccc2OCC(N)=O)c2cccc(F)c2)cc1 31686186 GEGVYQWSPUFEHN-RUZDIDTESA-N 464.493 3.315 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCC(=O)Nc4ccccc4C)c3)C2=O)o1 34835758 MHCYWAQZQBGOFH-BKUYFWCQSA-N 489.484 3.485 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)C2)cc1C 35385173 YTPMOALQYDOAGS-SFTDATJTSA-N 481.622 3.153 0 40 JGAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N(C)Cc1ccccc1 36584796 OXTIVIUMUYUAPP-LWEYNCJUSA-N 489.613 3.074 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399276 KOMQJLSVDSOFHQ-INIZCTEOSA-N 451.870 3.434 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1F 44947632 OEWUBUHDFZOMGX-UHFFFAOYSA-N 476.574 3.140 0 40 JGAB CCOC(=O)c1ccc(N2CCCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)CC2)nc1 62582475 IRPBXBLYBZTVRF-UHFFFAOYSA-N 497.573 3.178 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 67694742 FAVPSKZGQHRFCG-UHFFFAOYSA-N 481.505 3.228 0 40 JGAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1F 71772642 HALWRQVGPBCJBA-MRXNPFEDSA-N 472.542 3.046 0 40 JGAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422505 OCNWRXNIOBQHCZ-AIFLQVKLSA-N 484.549 3.143 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 100922404 WTGFPVYQFNVVAD-ITUHKUELSA-N 490.628 3.080 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3OCC)CC2=O)cc1 139150314 LGPKBGSBPJPPDH-SFHVURJKSA-N 468.506 3.187 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)NCc1ccccc1 140153392 YFVBOVUEOHRZBO-JOCHJYFZSA-N 457.530 3.051 0 40 JGAB COc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 216252211 HGNGYDAPYKBKHJ-VWLOTQADSA-N 496.585 3.460 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223010839 MUNXYUAOHFGVAY-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223156699 UUNGFEQVSDTIKY-HXUWFJFHSA-N 489.638 3.183 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 223231570 SDTKEGDPRBEVCM-UHFFFAOYSA-N 460.552 3.228 0 40 JGAB CC1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)c2)CC1 223877354 YJNYBXAZNZZQDS-QGZVFWFLSA-N 464.609 3.002 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(OC)cc3)S(C)(=O)=O)s2)cc1 224209994 JLKWDNSOTNEWBK-CYBMUJFWSA-N 462.553 3.016 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224261747 FONKFFKNHMIXDE-HSZRJFAPSA-N 473.639 3.339 0 40 JGAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 224433701 GBRZBDMJZDUYIJ-UHFFFAOYSA-N 466.559 3.183 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(CN4CCCC4)c3)C2)cc1 224641009 ZIBNDHVPBDOKJO-HSZRJFAPSA-N 455.624 3.308 0 40 JGAB COC(=O)c1c(NC(=O)c2cccc(I)c2)sc2c1CCN(C)C2 224965375 FMYRDZKUIIOYKX-UHFFFAOYSA-N 456.305 3.380 0 40 JGAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 225093214 JTHBXFOCJSSARE-UHFFFAOYSA-N 478.552 3.424 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225756700 AYCPGLYCWSWYBF-WMZHIEFXSA-N 489.638 3.183 0 40 JGAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 225803688 VIWBWFMURCKMBF-UHFFFAOYSA-N 464.031 3.331 0 40 JGAB S=C(NCc1ccccc1Cl)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1 225937237 WHVOUWGAWVWHAC-UHFFFAOYSA-N 474.015 3.394 0 40 JGAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500537 VJPSAXQTNKNOAY-IRLDBZIGSA-N 482.585 3.321 0 40 JGAB CC(=O)NC1(CC(=O)N2CCC[C@H](c3cc(Nc4cc(C)n[nH]4)nc(C)n3)C2)CCCCC1 257270887 MWAIKZPNDKBURL-IBGZPJMESA-N 453.591 3.495 0 40 JGAB COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@H](C)C2)n1 260740023 RSVSUSSLXQNWRG-FQEVSTJZSA-N 483.686 3.362 0 40 JGAB Cc1cccc(C)c1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260744078 NOLISBBXNMOGMW-HXUWFJFHSA-N 459.612 3.011 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260933508 HZFJKVOGQGEWPH-VGSWGCGISA-N 495.592 3.453 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260940467 IOSOZGUZCDTHOQ-MSOLQXFVSA-N 495.592 3.371 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408655770 MCTQEHCDJIDAND-CYBMUJFWSA-N 465.289 3.315 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1 408713259 QEMRBNAVPOSGMS-UHFFFAOYSA-N 450.513 3.322 0 40 JGAB O=c1/c(=C/c2cc(Br)ccc2O)sc2nc3cc(Br)cnc3n12 408721127 LANKMNLZXIAGBI-QCDXTXTGSA-N 453.115 3.083 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(C)CC2)cc1OC 409005865 XHOSFVPCIAXOGN-UHFFFAOYSA-N 460.596 3.196 0 40 JGAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)c1 409062253 QTJRDBXVIBMOTC-UHFFFAOYSA-N 467.595 3.475 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cccc(F)c1 409179306 LTSJDRSMXGGCKI-UHFFFAOYSA-N 495.529 3.170 0 40 JGAB CCc1ccc(NC(SCC(=O)N2CCCCCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370427 QQPANXZKGSQOJJ-UHFFFAOYSA-N 458.584 3.059 0 40 JGAB COC(=O)c1cn(CC(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c2ccccc12 604105520 IKWDQJDEFZVCAV-OAHLLOKOSA-N 454.914 3.354 0 40 JGAB COc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 926405 HXHVCBWQVQSROC-UHFFFAOYSA-N 481.560 3.477 0 40 JGAB COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c2c1 1224857 XCFJPKAMSMVRHH-YKSBVNFPSA-N 472.549 3.244 0 40 JGAB CN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CCN2CCCCC2)C1 2215087 WCLVYAQLIZFDBW-UHFFFAOYSA-N 459.015 3.341 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)cc2C1=O 2616937 UCLDFFVEPKHTSZ-UHFFFAOYSA-N 498.333 3.456 0 40 JGAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(SC(F)F)cc3)C2=O)cc1OC 2647950 YKDPGOCTOFMLTE-NRFANRHFSA-N 465.478 3.424 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc2c(c1)OCCO2 3322842 APIMKSZYORHFTI-UHFFFAOYSA-N 458.426 3.054 0 40 JGAB COc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 8383778 DOYMQKHAFCAYJY-LPHOPBHVSA-N 453.491 3.428 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccc1 9184346 CHKRSOGVBMLJEQ-RFWXGWTQSA-N 489.613 3.074 0 40 JGAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)CC2=O)cc1 9191159 XIKITBQEJZQSFI-SFHVURJKSA-N 471.579 3.107 0 40 JGAB CCc1cccc(-n2c(SCC(=O)c3cc(C)n(-c4nnc[nH]4)c3C)nnc2N2CCOCC2)c1 9338727 FRXBUNNQLQAADQ-UHFFFAOYSA-N 492.609 3.167 0 40 JGAB CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 9493409 VGYOFKSNWXXGJE-UHFFFAOYSA-N 461.342 3.426 0 40 JGAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)cc1 9512939 PYGZVYPUHBEEIR-UHFFFAOYSA-N 479.514 3.294 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2c(Cl)cccc2C(F)(F)F)C1=O 9670317 ISVUYSUTAFQJMT-IBGZPJMESA-N 469.803 3.493 0 40 JGAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 9670736 OWNJKKZQWVRQHI-UHFFFAOYSA-N 457.581 3.295 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3)CC2=O)cc1 9684068 UKAQAJASPYHEPK-SFHVURJKSA-N 478.014 3.082 0 40 JGAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(CN2CCCC2)cc1 9712510 ZGRPRXQXTBDZGH-UHFFFAOYSA-N 463.365 3.074 0 40 JGAB O=C1COc2ccc(C(=O)COC(=O)CNC(=O)c3sc4ccccc4c3Cl)cc2N1 9963518 CMMNRODAKWBITE-UHFFFAOYSA-N 458.879 3.042 0 40 JGAB CCc1ccc(OCC(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 12391668 MUZAWNDMIHDVIJ-UHFFFAOYSA-N 466.607 3.164 0 40 JGAB C[C@H](O)CNc1nc2ccccc2n1CC(=O)Nc1cccc(I)c1 12525399 ZHXZCWLEVMUWSI-LBPRGKRZSA-N 450.280 3.072 0 40 JGAB CN1CCN(c2ccccc2NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 12550058 MOTOLGXOYRHFPR-GOSISDBHSA-N 477.030 3.131 0 40 JGAB C[C@H](OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C 12894468 DUUXCWILNBTAMT-GUYCJALGSA-N 472.929 3.135 0 40 JGAB COc1cc(CNC(=O)c2ccc(CCNS(C)(=O)=O)s2)ccc1OCc1ccccc1 12943259 RTYMXANWCLBKOO-UHFFFAOYSA-N 474.604 3.357 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)cc1 13001835 SZIXFBUKLZOKDN-UHFFFAOYSA-N 457.527 3.255 0 40 JGAB O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13037847 ZTAJBWAFIKZRAT-UHFFFAOYSA-N 457.284 3.215 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(Cc2nnc(C)o2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 13060736 JFCDUTVFRDWNSZ-UHFFFAOYSA-N 481.578 3.497 0 40 JGAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 13112398 ZORFZWOTFYPPOX-QZTJIDSGSA-N 473.595 3.120 0 40 JGAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 13164083 VHWWFFZFXWEIOZ-UHFFFAOYSA-N 469.969 3.265 0 40 JGAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 14108325 WZYSTXYWSYADEF-HNNXBMFYSA-N 471.000 3.280 0 40 JGAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 14399642 VGLTYBGKWVKUDV-UHFFFAOYSA-N 455.502 3.454 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)NCCc2ccc(OC)c(OC)c2)cc1 14683429 CPHPPCLVDHIYRB-KRWDZBQOSA-N 463.600 3.337 0 40 JGAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3ccccc3N3CCOCC3)CC2=O)cc1Cl 14870520 OMNMDJQXYZMRAJ-HNNXBMFYSA-N 459.930 3.185 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cccc(Cl)c1Cl 15047868 MSZXHBPTVHQSCP-SFHVURJKSA-N 450.322 3.058 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839065 MYLIXUBCNDGMPW-UHFFFAOYSA-N 475.574 3.379 0 40 JGAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N[C@H](Cc1ccccc1)C(=O)O 20426554 CDSMKJNHHYGWRI-LJQANCHMSA-N 459.454 3.357 0 40 JGAB biogenic COc1cccc(N2C(=O)/C(=C/NC[C@@H](c3ccco3)N3CCOCC3)c3ccccc3C2=O)c1 20675633 SDTDLLIXMUUOGD-ICBIFTLVSA-N 473.529 3.479 0 40 JGAB COc1ccc(CN2CCN([C@H](C(=O)O)c3c(C)[nH]c4ccccc34)CC2)c(OC)c1OC 20725745 CMKLEQBYRFEDJJ-QFIPXVFZSA-N 453.539 3.446 0 40 JGAB CN(c1ccc(OCC(=O)OCc2nnsc2Cl)cc1)S(=O)(=O)c1cccs1 22067093 XZTLIAKKFXAVKV-UHFFFAOYSA-N 459.958 3.200 0 40 JGAB O=C(CCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccccc1F 22917195 XUXFFHMIVXQQOH-UHFFFAOYSA-N 452.452 3.429 0 40 JGAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1Cl 22933647 HWAFGPSSSKVFLA-RBBKRZOGSA-N 462.015 3.133 0 40 JGAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(COc3ccccc3Br)o2)cc1 27971705 DAEXFUCCZOBLPP-UHFFFAOYSA-N 465.325 3.199 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)c1ccccc1 28787298 NWWPIWVQTXEIAY-UHFFFAOYSA-N 470.481 3.476 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 28885851 VBWDHVDQSUQMJT-UHFFFAOYSA-N 498.571 3.102 0 40 JGAB COC(=O)c1csc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)c1 29155542 MIVUASSHWPPKPO-UHFFFAOYSA-N 496.994 3.109 0 40 JGAB COc1cc(NC(=O)c2cnc3sccn3c2=O)c(OC)cc1NC(=O)c1ccccc1 32747194 OQCIRTPLKXKPEK-UHFFFAOYSA-N 450.476 3.278 0 40 JGAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 33937281 KGNFUOLCJKZIJF-GGAORHGYSA-N 468.602 3.036 0 40 JGAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3cccnc3)n2)cc1 35682955 QTVNRTWSMRNCMD-LJQANCHMSA-N 491.573 3.100 0 40 JGAB COc1cccc(Oc2ccc(CNC(=O)NCCS(=O)(=O)Nc3ccccc3)cn2)c1 58201327 NGKVMFRTKOWNQC-UHFFFAOYSA-N 456.524 3.124 0 40 JGAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(C)cc4C)CC3)nc2N)cc1Cl 67336093 SAONWPRDOVGSRQ-UHFFFAOYSA-N 488.013 3.497 0 40 JGAB COc1cc2c3cnn(CN4CCN(c5ccc(C)cc5C)CC4)c(=O)c3n(C)c2cc1OC 79494047 GPDPGFBZBZCZGU-UHFFFAOYSA-N 461.566 3.302 0 40 JGAB O=C(CNC[C@@H]1CCCO1)Cc1ccc(Oc2ccc(NC(=O)CNC[C@H]3CCCO3)cc2)cc1 96305845 BXXBINRTRSALLH-IZZNHLLZSA-N 481.593 3.066 0 40 JGAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 138681053 ACNQMBGKXYMKQG-KRWDZBQOSA-N 456.470 3.317 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 222883713 QUOBBDIAWAPXCF-UHFFFAOYSA-N 478.611 3.334 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223119911 TYVUULTUEVZGFJ-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB O=C(O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)c1 223158354 WAUVSSJTTZJSCK-XZOQPEGZSA-N 478.574 3.345 0 40 JGAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223499171 LSZJRFIKVSHIRZ-JOCHJYFZSA-N 495.592 3.107 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223865463 UCPGCVGWJWFHMP-SFHVURJKSA-N 477.602 3.098 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCCO2 223916048 MCEIFIBBJVLTDP-UHFFFAOYSA-N 456.630 3.186 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 224041189 UADGNQKLKGZPRI-IBGZPJMESA-N 489.638 3.138 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224643644 FDEVUNFTXFJSTC-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCC1 224802465 BAIGWZPFSGTNEU-QHCPKHFHSA-N 459.612 3.152 0 40 JGAB C[C@H](C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225836942 BGPAWOUOHKWOMI-GFCCVEGCSA-N 484.912 3.481 0 40 JGAB COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225994840 NXGDDPHESGUSLD-UHFFFAOYSA-N 478.018 3.010 0 40 JGAB O=C(c1ccccc1CN1CCCC1)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257211861 CATRDKGWEDHJFO-VWLOTQADSA-N 453.514 3.290 0 40 JGAB Cc1ccc(N2C[C@@]3(CCCN(C(=O)c4cccc(-c5ccc(N)nc5)n4)CC3)OCC2=O)cc1 257230353 GBXYDBFPLKJDMS-MHZLTWQESA-N 471.561 3.463 0 40 JGAB CC(=O)NCc1cc([C@@H]2CCCN2C(=O)C2(Cc3cccc(F)c3)CCN(C)CC2)ccn1 257321685 WCTNHYBNQGJWAH-DEOSSOPVSA-N 452.574 3.475 0 40 JGAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)Cc3cccnc3)CC2)CC1 257333164 YALHIMSLUHQFFW-UHFFFAOYSA-N 485.028 3.129 0 40 JGAB CC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(OC)c(C)c1 260801518 ZYDJRCLZVFKXNX-OXQOHEQNSA-N 452.960 3.452 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 408587526 DOBIPNUQXNBZBE-UHFFFAOYSA-N 492.041 3.094 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C1CCCCC1 408619455 HWLACHBBPDJBRI-UHFFFAOYSA-N 459.568 3.065 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(F)cc5)C4)cc3)C(=O)[C@@H]21 408644251 SFLFDAMAPNUWEN-RUHLTRSKSA-N 462.477 3.486 0 40 JGAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 408661196 MEDJYRVNAYHEJY-JLMKVHRTSA-N 472.847 3.262 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCn1cccn1 585274062 VIKKPSBCKPUKPH-RUZDIDTESA-N 487.984 3.266 0 40 JGAB COc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)c(F)c1 1549166926 KOBUCSDZHKFLDL-QHCPKHFHSA-N 479.552 3.299 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H]3c3nc(C)no3)cc2)cc1 1636180425 ODLRNHADQRWQBH-FQEVSTJZSA-N 454.508 3.359 0 40 JGAB NC(=O)c1c(NC(=O)COc2ccc(I)cc2)sc2c1CCCC2 720619 CLJXPQDDNOUZOX-UHFFFAOYSA-N 456.305 3.348 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 950523 MZARRPPFPQICTB-UHFFFAOYSA-N 458.470 3.329 0 40 JGAB CCOc1ccccc1NC(=O)CSc1nnc2n(CC(=O)NC(C)C)c3ccccc3n12 1325923 UBBIKKYFGLMAGI-UHFFFAOYSA-N 466.567 3.338 0 40 JGAB Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2113117 JXHDLHVFDBZEDL-IBGZPJMESA-N 499.564 3.404 0 40 JGAB biogenic COc1ccc(CCNC(=S)N(CCCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1OC 6300334 DZOWWAQKETWQSQ-UHFFFAOYSA-N 483.634 3.464 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)ccc1C 8690360 DMORCFFFNFIMLL-UHFFFAOYSA-N 478.542 3.309 0 40 JGAB COc1cc(C(=O)NCC(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)cc(OC)c1OC 8706331 QYIATLDOHGGKOQ-GOSISDBHSA-N 454.527 3.222 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)n1 8721110 WMIXCZYCSXWFBW-UHFFFAOYSA-N 490.593 3.119 0 40 JGAB NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)CC1 8810580 PHCUZPLNMCNPHK-UHFFFAOYSA-N 474.341 3.271 0 40 JGAB CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 8828638 PYJXQKMTKHWHCN-UHFFFAOYSA-N 462.491 3.441 0 40 JGAB aggregator COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)N2CCCCC2)cc1 8897167 MOHLAPHVMJSGIB-XMMPIXPASA-N 471.623 3.437 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)(C)C)c1ccc(C)cc1 8994924 VBCAQWOAZQDRRE-HSZRJFAPSA-N 454.571 3.240 0 40 JGAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1 9064766 FEIDOGWZCWOLME-UHFFFAOYSA-N 461.952 3.445 0 40 JGAB COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 9128915 HJVVTSIHVIVQBI-JTSKRJEESA-N 467.566 3.178 0 40 JGAB COc1ccc(CCNC(=O)[C@H](CC(C)C)NC(=O)N2CCn3c2nc2ccccc23)cc1OC 9130450 HXKPCXKKVCJQFQ-FQEVSTJZSA-N 479.581 3.357 0 40 JGAB O=C(O[C@H](CNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3 9165277 KXYMBHKMEVGPEZ-HSZRJFAPSA-N 489.553 3.219 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1=O 9255330 PVHDMVZQUUPQMR-DEOSSOPVSA-N 478.530 3.377 0 40 JGAB CSc1nc2nc(C)c(CC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)c(C)n2n1 9256788 ZVSMIGARZDGYLS-UHFFFAOYSA-N 469.596 3.091 0 40 JGAB Cc1cc(C)n2nc(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)nc2n1 9364836 XTIIAGGUZTVWAL-UHFFFAOYSA-N 450.524 3.019 0 40 JGAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 9448459 SRNIGPNEZMQUFI-JOCHJYFZSA-N 489.959 3.181 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 9466558 JSHMXUITBASLTP-APWZRJJASA-N 463.625 3.261 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2CCSC2=O)ccc1N1CCCC1 9514799 KOAPNSGOQXUNGK-UHFFFAOYSA-N 490.607 3.204 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)c1C 9539735 FTLCQGJCHHZVAO-QGZVFWFLSA-N 490.578 3.094 0 40 JGAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)cc1 9660595 ZYFDZXXAQBYLOO-UHFFFAOYSA-N 484.434 3.273 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 9699459 JDSZMWYCLBFEBW-UHFFFAOYSA-N 494.573 3.110 0 40 JGAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(C)c(C)c5)CC4)ncnc32)cc1 9851294 ZQLMAQODUGKJHF-UHFFFAOYSA-N 457.538 3.188 0 40 JGAB O=C(C1CCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1)N1CCCCCC1 9930553 ONJOTURYLUDOPC-KGENOOAVSA-N 487.666 3.340 0 40 JGAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@H]1CCCC[C@H]1C 11243695 ZDEYALZKQPVXIG-QINHECLXSA-N 471.019 3.367 0 40 JGAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12429009 PVZAXOWCFZRETM-OAQYLSRUSA-N 459.543 3.244 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)c1 12863693 DEHFWNBBXKARPP-UHFFFAOYSA-N 474.970 3.477 0 40 JGAB CCCOc1ccc([C@@H]2CN3C(=O)CN(CCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC 12878964 MKAZWVQWIVARJP-MMTVBGGISA-N 491.588 3.379 0 40 JGAB biogenic Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)n2)cc1 12892948 IBEPRHRTLBBDAE-UHFFFAOYSA-N 450.923 3.344 0 40 JGAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12900506 JRVPPPSXYKNXHF-UHFFFAOYSA-N 461.490 3.086 0 40 JGAB Cc1ccc(C)c(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cs2)c1 13031925 CGOJDBANKSSIQC-UHFFFAOYSA-N 484.647 3.448 0 40 JGAB CSc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 13038082 YALKSHKMXNLVLC-UHFFFAOYSA-N 495.649 3.010 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1ccccc1 13038151 KSYRNCSEZJPRDI-UHFFFAOYSA-N 461.893 3.304 0 40 JGAB CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(O)n2)c1 16841220 ZUOHOYWDHJSKAA-UHFFFAOYSA-N 489.575 3.325 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18183403 WGBDCNYTDUYXSV-LWYYNNOASA-N 469.419 3.311 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(F)cc1 20244375 KIBWQWJXSUEPOJ-UHFFFAOYSA-N 489.544 3.473 0 40 JGAB CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 20550033 BHOPTXQDKWCXCT-NTJSKJDOSA-N 454.320 3.494 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)CC1 22610318 CTBSEMFLFLDSAH-CQSZACIVSA-N 450.326 3.378 0 40 JGAB Cc1cc(CN2CCN(CC(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)CC2)no1 22800883 KXVPMVJTLAYHCD-UHFFFAOYSA-N 488.636 3.062 0 40 JGAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc2ccccc12 22909173 FJZXGDPIPUGZLW-UHFFFAOYSA-N 478.618 3.338 0 40 JGAB O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22998087 RKJQTCBMMHLWPA-UHFFFAOYSA-N 489.597 3.155 0 40 JGAB CCN(C(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)C1CCCCC1 23262044 DWFNYXGNYXJTNX-UHFFFAOYSA-N 454.537 3.443 0 40 JGAB O=C(NCC(=O)N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Br)o1 23866792 CKPOQJRPJMGGGO-UHFFFAOYSA-N 456.340 3.270 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3o2)NC(=O)N[C@@H]1c1ccc(OC)cc1 25066659 RBRCKQUTNXZEDO-HSZRJFAPSA-N 479.489 3.184 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(-c4ccc(OC)cc4)nnc3s2)cc1 27526590 RQHINIOYEHMMRB-UHFFFAOYSA-N 497.558 3.129 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 28027118 FLGVFYQUWUUNDT-OAQYLSRUSA-N 496.614 3.460 0 40 JGAB CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 30851290 GTHYFKBUSXAOTJ-UHFFFAOYSA-N 464.594 3.417 0 40 JGAB Cn1cc([C@@H](C(=O)O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(C(=O)O)cc21 36359918 KHRLPQCKORTOIH-QFIPXVFZSA-N 471.941 3.352 0 40 JGAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 44803411 HAUVZXGSSDXUOE-UHFFFAOYSA-N 480.590 3.271 0 40 JGAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1C(=O)N1CCCCC1 44871936 GFAQYHYFHWBSHU-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB COc1cc(C)c(C)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(C)c(C)cc2OC)CC1 48044541 VCRVUEMUIKQREB-UHFFFAOYSA-N 496.651 3.023 0 40 JGAB O=C(NCc1cccc(OCCN2CCOCC2)c1)[C@H]1CCCN(Cc2cccc(F)c2)C1 60318998 VJGAKQWIJMTYQK-QHCPKHFHSA-N 455.574 3.065 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@H]1CCCN1C(=O)c1cccs1 96544275 UWRGQICGBPTDBW-APVMCDBPSA-N 473.551 3.345 0 40 JGAB Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@H]12 100564997 DAPPNHWZEJNIAA-PZQRTVGKSA-N 452.510 3.277 0 40 JGAB COc1ccc(-c2csc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1Br 102912556 BUSXNVKEIUZFPX-STQMWFEESA-N 476.352 3.471 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 222426536 MAJMNPGERCFELX-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C(=O)OCC)CC3)cc2)cc1 222723373 QUSMXWNTTILWCG-UHFFFAOYSA-N 474.579 3.377 0 40 JGAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223669437 SNTTXFWYRDQVHP-SFTDATJTSA-N 495.513 3.274 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224607252 YTXFPRRBPHVURR-NRFANRHFSA-N 480.030 3.092 0 40 JGAB C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224844418 CDTDTFAACIFDGH-QGZVFWFLSA-N 465.566 3.422 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc(Br)cc1 224904343 MEWDTWOGXRTBIX-UHFFFAOYSA-N 452.374 3.454 0 40 JGAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)ccc1NS(C)(=O)=O 225441602 DEXQBGVFGAEHBN-UXHICEINSA-N 457.581 3.275 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOc4ccccc43)CC2)cc1Cl 226079997 MULQJZVTOFDTNO-UHFFFAOYSA-N 450.944 3.175 0 40 JGAB COc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1F 257217601 CZRQQXRWYQTMID-CVDCTZTESA-N 487.547 3.047 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 260801473 ZBQQULUHEFKHMG-IVZQSRNASA-N 476.595 3.406 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 260865496 CGGLDFJSXRHACS-ROUUACIJSA-N 480.030 3.438 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260938911 ILALLNBNTRUKRV-MOPGFXCFSA-N 477.602 3.232 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408638388 CBPCOWUQPJXUQM-CVURWPNZSA-N 460.461 3.096 0 40 JGAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408663834 OOZHYJUMHWIDMS-UHFFFAOYSA-N 456.495 3.409 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 408672590 VMPIVUFBMXGHMS-HVETUWLQSA-N 460.486 3.109 0 40 JGAB COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)o2)cc1 409228390 YGOSLSKTCSEYNA-CPNJWEJPSA-N 475.457 3.273 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 409264132 OZGIROIRAMCUSQ-UHFFFAOYSA-N 461.323 3.193 0 40 JGAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(Cc2ccccc2)CC1 409389250 GVNUOGBGHGIDQI-OAHLLOKOSA-N 456.395 3.005 0 40 JGAB CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@H]4CCCCN4CCO)CC3)n2)s1 585263313 BJZVTFYWDIMWBJ-HXUWFJFHSA-N 472.659 3.490 0 40 JGAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2cccc(CCCc3ccccc3)c2)c1 588705924 QFZXPLLFZLIVTN-UHFFFAOYSA-N 479.602 3.481 0 40 JGAB O=C(c1ccc2nn[nH]c2c1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643571291 DCGGZNLEFGUGGJ-UHFFFAOYSA-N 461.566 3.492 0 40 JGAB Cc1cccc(C(=O)N2CCN3CC(=O)Nc4cc(-c5cccnc5F)ccc4OC[C@H]3C2)c1 1772594563 LRDMCUWSNQFCEJ-HXUWFJFHSA-N 460.509 3.354 0 40 JGAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC1)CC(=O)N2CC1CC1 1772596590 WRRDXCGWMWHFCU-UHFFFAOYSA-N 480.537 3.120 0 40 JGAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=S 868471 QKJJONUKEPLZTN-GOSISDBHSA-N 459.543 3.232 0 40 JGAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 879679 LNKFJKBDXVVSDM-UHFFFAOYSA-N 482.606 3.077 0 40 JGAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1OC 2107076 TXVZHBNWNQOCHR-GLEILKSWSA-N 475.545 3.049 0 40 JGAB biogenic CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 2146187 MWEXAVJQTUQDAF-UHFFFAOYSA-N 473.942 3.310 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2280093 IFVYOBOVYVRLMZ-VLOXRPPESA-N 496.972 3.377 0 40 JGAB CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)cc1)[C@H](NC(=O)c1ccc(C)cc1)C(=O)N2 2616105 NDUIRSJIMVVNFH-CTNGQTDRSA-N 494.979 3.192 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1 3289602 ATTGGRPUEKZOCT-UHFFFAOYSA-N 457.577 3.402 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc2c1 6135349 AXQVXNRGYJIASA-GBXCKJPGSA-N 456.550 3.408 0 40 JGAB CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 8790314 AWHFYSBANOKGMC-BTRQGYIVSA-N 469.623 3.074 0 40 JGAB biogenic Cc1ccccc1Oc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C 8934199 WXNVMNCBJLAQID-UHFFFAOYSA-N 455.312 3.345 0 40 JGAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9328543 PYUZGOCGXHOQGG-UHFFFAOYSA-N 457.487 3.047 0 40 JGAB CC[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(C)cc1 9498564 JFKKHKPIFKZMQP-HSZRJFAPSA-N 471.623 3.184 0 40 JGAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)oc(C)c12 9712221 LTAHRLRNDBBVLY-UHFFFAOYSA-N 456.553 3.442 0 40 JGAB C[C@@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9742635 AHSJMPSDVDZEIZ-HXUWFJFHSA-N 470.639 3.184 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)cc1 9850189 ZFKXMNGFXRHYFG-UHFFFAOYSA-N 483.454 3.200 0 40 JGAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 10546792 RUTFECSZFASUGH-KKSFZXQISA-N 465.579 3.032 0 40 JGAB O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12537919 GSPFUYDKWRTZDH-UHFFFAOYSA-N 480.542 3.170 0 40 JGAB C[C@@H](Sc1ccc(C(F)(F)F)cn1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12633851 JHGWGSWDRDPWCM-CYBMUJFWSA-N 475.514 3.241 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Cc1c(C)c3ccc(OC)c(OC)c3oc1=O)CC2 12901079 OHWQXVXYLQPSEB-UHFFFAOYSA-N 453.491 3.263 0 40 JGAB biogenic CCOc1ccc(C(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1OCC 13008963 BBRJSYCUWSXCCE-UHFFFAOYSA-N 464.570 3.347 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 13042532 GYESKOVZNQBICU-OAHLLOKOSA-N 479.986 3.371 0 40 JGAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(F)cc2F)n1C)N1C(=O)COc2ccccc21 15019091 FDSKDBNHNLWHCF-LBPRGKRZSA-N 459.478 3.311 0 40 JGAB COc1ccc([C@H](CC(=O)NCCN2CCOCC2)Sc2nc(-c3ccc(F)cc3)n[nH]2)cc1 15441368 GCDUPCVJUOPWHZ-NRFANRHFSA-N 485.585 3.291 0 40 JGAB O=c1c2ncccc2n(Cc2ccc(Br)cc2)c(=O)n1Cc1ccc2c(c1)OCO2 17170312 HKRLUICQYJOWSX-UHFFFAOYSA-N 466.291 3.146 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)cc1 20011183 MLXPDMCKEFWLIO-UHFFFAOYSA-N 456.539 3.384 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 20462315 RLMHIDRORADAKC-IBGZPJMESA-N 460.596 3.129 0 40 JGAB CC(C)[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 20760240 FQKXKYMCCLSRAR-CHCBTGSZSA-N 476.536 3.376 0 40 JGAB biogenic O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)Nc1ccc2c(c1)OCO2 21942527 GTNFYIPTUWNZLQ-UHFFFAOYSA-N 469.906 3.464 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 22516599 PQJIBAMOJLPHMO-UHFFFAOYSA-N 462.543 3.491 0 40 JGAB CCn1c(CCC(=O)Nc2cc(C)nn2Cc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 23003154 KOBREBYRGKVLLT-UHFFFAOYSA-N 494.621 3.431 0 40 JGAB COc1ccc(OC)c(CN2CCN(C(=O)c3nn(-c4cccc(Cl)c4)nc3C)CC2)c1 23908866 YVGUCGDVYVGEDM-UHFFFAOYSA-N 455.946 3.204 0 40 JGAB CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1OCC 25777814 UFGZBWFFRGJQRX-UHFFFAOYSA-N 476.599 3.129 0 40 JGAB O=C(Nc1ccc(N2CCCC2=O)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 30752916 FBHLGXWQKNBXGT-HSZRJFAPSA-N 477.542 3.408 0 40 JGAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c1C 32640306 FLIFTSRSUQWIKT-HKUYNNGSSA-N 465.547 3.295 0 40 JGAB Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccccc4Br)nc23)cc1 33308932 QLFIWWUAQWGBPA-UHFFFAOYSA-N 454.284 3.393 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415658 JDODKQVSIFHBEW-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB COc1cc(OC)c(NC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)cc1Cl 67219714 GRJALPUGIUHMQF-UHFFFAOYSA-N 481.987 3.324 0 40 JGAB COC(=O)c1cc(Cl)ccc1NC(=O)Cn1cnc2nc(N3CCCC[C@@H]3C)sc2c1=O 67317142 NXJFZEKWKIEZFO-LBPRGKRZSA-N 475.958 3.311 0 40 JGAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccnc(Cl)c3)cc2)[C@H]1CO 72321215 XNGNWHKUHZADLR-DYESRHJHSA-N 472.954 3.213 0 40 JGAB biogenic,in-vitro COc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc(OC)c1OC 85342905 ASISIIVQDZOHFW-UHFFFAOYSA-N 469.313 3.300 0 40 JGAB C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 100902071 CQWNJRDHSMFJFZ-NEIQABSWSA-N 490.990 3.036 0 40 JGAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)Nc1cccc2ncccc12 101496641 CCOZGKIOYXBRGL-KDURUIRLSA-N 480.590 3.074 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 138846877 QLCUTXXMYZZLDY-INIZCTEOSA-N 458.898 3.440 0 40 JGAB Cc1c(C)c2cc(Cl)c(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2oc1=O 208173307 PMQXLCHLRAWBHW-JKSUJKDBSA-N 454.910 3.250 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 222589597 LEAQLLHFSSMMAD-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc(C)c(C)c1)S(C)(=O)=O 224012900 XZUNDAPRIWPRFB-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224607776 DEXRTRPAQOXFDJ-HSZRJFAPSA-N 491.629 3.480 0 40 JGAB CCOC(=O)c1c(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)sc2c1CCCC2 225424279 DPIHLLCSEOLGMP-UHFFFAOYSA-N 458.587 3.050 0 40 JGAB COc1ccccc1OC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225555692 DBFGOFYGXROGJA-IAGOWNOFSA-N 466.987 3.333 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 226035192 AQLQVBCSGJSGJR-ZDUSSCGKSA-N 453.358 3.056 0 40 JGAB CN(C[C@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1 257278492 OCLPDVDKXHRXKU-MUUNZHRXSA-N 489.620 3.208 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 261035774 XXNXDUCQSMFKEU-VXKWHMMOSA-N 487.666 3.462 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1 408550119 BRVGPDBLHYBXDA-UHFFFAOYSA-N 495.966 3.049 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(OC)c1 408557397 NEGBWBPMQPFFLY-UHFFFAOYSA-N 468.531 3.473 0 40 JGAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c(C)c1 408576247 GANHMFUXHOZTOC-NFBKMPQASA-N 479.577 3.277 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 408592270 JRVWYWXZCAANPA-UHFFFAOYSA-N 472.485 3.077 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 408596651 SWZCMISINUEHIO-CQSZACIVSA-N 485.541 3.446 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408621372 LEVDJXMRAUZPOK-UHFFFAOYSA-N 459.612 3.062 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(CC)CC3)c(Cl)c2)cc1 408636303 NTQANOXUYPKUKU-UHFFFAOYSA-N 482.002 3.082 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc(Cl)c1Cl 408662704 XMDFLDRYDMAOLV-GFCCVEGCSA-N 484.723 3.322 0 40 JGAB CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1)S(C)(=O)=O 408703460 SAUSEWROLSYJOK-UHFFFAOYSA-N 481.574 3.026 0 40 JGAB CCC[C@H](C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409388727 NMMGFJSSSKTYAJ-INIZCTEOSA-N 450.557 3.213 0 40 JGAB O=C(NCc1cccc(CN2CCOCC2)c1)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 591566486 IVGLXSQETPULCN-UHFFFAOYSA-N 460.582 3.393 0 40 JGAB O=C(c1nccc2ccccc12)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554720 KVWACVCGNOSRRK-MHZLTWQESA-N 459.546 3.368 0 40 JGAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)CCc3cnn(C)c3)C2)C1=O 643561383 HZLCOGSULVKCSN-AREMUKBSSA-N 452.599 3.225 0 40 JGAB O=C(NCCS(=O)(=O)N1CCCC1)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643583771 LGKNUTTWKFUOPQ-UHFFFAOYSA-N 485.650 3.085 0 40 JGAB CC(C)c1nc2ccccc2n1CCCC(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1 2037880199 OZVJGBUECBTCRR-VWLOTQADSA-N 450.587 3.220 0 40 JGAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccccc3)C2)CC1 2037905484 OJUDFJHGMVUFQR-AREMUKBSSA-N 453.558 3.291 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 903431 DKGLBCHNGZGGPQ-HXUWFJFHSA-N 468.533 3.247 0 40 JGAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Br 3525237 YJKLXTQBMMJVED-UHFFFAOYSA-N 487.397 3.093 0 40 JGAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC[C@@H]4CCCO4)n3C)cs2)cc1 4093393 DFXOHQMPQFKHLJ-SFHVURJKSA-N 488.639 3.392 0 40 JGAB O=C(NC1CCCCC1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 8586330 COJJDCZEIKOSRF-UHFFFAOYSA-N 454.571 3.239 0 40 JGAB COc1ccc(C(=O)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 9253254 YSUKFQZNCGUDBF-UHFFFAOYSA-N 489.575 3.060 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9336852 IXCUHXDEDWCRCW-HNNXBMFYSA-N 474.535 3.195 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9509617 GOLGQFLYYNRAHK-GOSISDBHSA-N 488.610 3.260 0 40 JGAB CN(C(=O)CSc1nc(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 9517515 DSORZQJAEHZHRL-UHFFFAOYSA-N 481.965 3.103 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(Cl)c(C)c3)CC2)cc1 9676865 AOLSWQQTHQCJEL-UHFFFAOYSA-N 452.960 3.005 0 40 JGAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC[C@H]1CCCO1 9725534 AOBKRZVTGPLBQR-VQIMIIECSA-N 466.563 3.498 0 40 JGAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1N1CCCC1 9731233 NUCYGTMMZZDPOL-UHFFFAOYSA-N 456.612 3.142 0 40 JGAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1)N1CCCC1 9794408 QJVRXLIWADCKEV-UHFFFAOYSA-N 492.619 3.333 0 40 JGAB CCCOC(=O)c1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1N1CCOCC1 9907838 OFOWYVCALVCECH-UHFFFAOYSA-N 458.511 3.368 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)CC1 10112587 FUOPVPGSRDSLCD-UHFFFAOYSA-N 450.944 3.474 0 40 JGAB Cn1ccnc1[C@@H](NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1 11121370 QUXKQOAADOWYSR-VWLOTQADSA-N 499.571 3.309 0 40 JGAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 11998399 XEGZBQNSSCXGBB-UHFFFAOYSA-N 463.364 3.478 0 40 JGAB COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1 12141008 GPDWDLYKERDNJE-UHFFFAOYSA-N 476.624 3.154 0 40 JGAB O=C(c1ccc(Br)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 12342395 SUIXIPPYMFFPJO-UHFFFAOYSA-N 465.369 3.103 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12413481 YPEKKJBTUISCMC-IBGZPJMESA-N 450.944 3.237 0 40 JGAB COCCN(CCOC)Cn1nc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n2c1=S 12523420 VAKVPTAENIXFEB-UHFFFAOYSA-N 453.568 3.030 0 40 JGAB CCOC(=O)c1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc(C(=O)OCC)c1 12530559 LNFSUFYSFSPWIB-UHFFFAOYSA-N 499.516 3.314 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1 12612752 AAQVTJLKBNUKTR-UHFFFAOYSA-N 471.579 3.314 0 40 JGAB Cc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Br)c1 12770692 AGQBXCQNUKOLFK-KRWDZBQOSA-N 480.428 3.232 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)CSc3ncnc4sccc34)CC2)c1C 12787005 UKAICPBSTPUJGC-UHFFFAOYSA-N 455.609 3.183 0 40 JGAB CCOC(=O)c1c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)sc(C(=O)N(C)C)c1C 12889855 GBMVGWVBGYVNLX-UHFFFAOYSA-N 472.519 3.367 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCC[C@H]1C)c(=O)n2Cc1ccccc1 13039235 SNXRXDRJWMUGIJ-CTNGQTDRSA-N 465.598 3.149 0 40 JGAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)Cc2ccccc2)cc1OC 13606912 CKYHYZMYGGQVFK-LJQANCHMSA-N 482.558 3.454 0 40 JGAB O=C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)N[C@H]1CCS(=O)(=O)C1 14141942 OVDDUTCPBVSJLW-ZDUSSCGKSA-N 486.600 3.409 0 40 JGAB O=S1(=O)CC[C@@H](N(Cc2cccs2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 14201209 GKRHYQJZQFXJJA-GFCCVEGCSA-N 455.501 3.025 0 40 JGAB Cc1nc(-c2ccc(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cs1 14673367 OYFLRZRLRBCUFP-UHFFFAOYSA-N 471.604 3.112 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 15791303 CKNZIICOOMPATH-UHFFFAOYSA-N 455.624 3.361 0 40 JGAB Cc1cc(C)cc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1 19948959 JNUPFTAPLXGDAR-MFKUBSTISA-N 465.531 3.347 0 40 JGAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20265742 SGMTZLABSCQXLH-PQDCBLBRSA-N 480.908 3.052 0 40 JGAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308858 JCWHGSSXNUDJLI-NRFANRHFSA-N 454.910 3.332 0 40 JGAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(Br)cc1 20636755 JXXWKMDSQFQZDB-OALUTQOASA-N 456.340 3.214 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/Nc3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 22818426 VZBMKLBPSOUUBS-YWFITGJYSA-N 497.960 3.171 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 23269786 JDRYUGIMLPURHM-UHFFFAOYSA-N 450.520 3.148 0 40 JGAB CN(C(=O)Cn1ncc(Br)c(Br)c1=O)[C@@H]1CCCc2ccccc21 23558928 KMLMNDKZROKALK-CQSZACIVSA-N 455.150 3.304 0 40 JGAB COCCOC(=O)c1c(NC(=O)CNc2ccccc2N2CCCCCC2)sc(C(N)=O)c1C 25043148 DGNUXXQUCPQLAL-UHFFFAOYSA-N 488.610 3.390 0 40 JGAB COc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCOCC2)cc1 28289912 FNMCVROTMNNLMS-IBGZPJMESA-N 487.350 3.367 0 40 JGAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)[C@@H]1c1ccc(OC)cc1 32721538 PNPNCNITDLHDOI-REWPJTCUSA-N 469.607 3.431 0 40 JGAB CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCCC3)n2N)cc1 32739658 JDURBGABVGFJGV-OAHLLOKOSA-N 460.604 3.333 0 40 JGAB COc1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)cc(OC)c1OC 32816934 VRLWFGXBBITZEM-GOSISDBHSA-N 455.902 3.399 0 40 JGAB COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4ccc(C)cc4)oc3C)c2N)cc1OC 35527772 RUFLIGCFLGKXBG-UHFFFAOYSA-N 462.510 3.128 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 36300705 IAPNRRJORAKKCA-RDGATRHJSA-N 486.576 3.240 0 40 JGAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)C4CCN(c5cnccn5)CC4)C3)cc2n1 57774681 PGBKOIRMQZJCEI-INIZCTEOSA-N 473.503 3.333 0 40 JGAB COc1ccc(-c2noc(CN3CCN(Cn4cc(C)n(-c5ccc(Cl)cc5)c4=O)CC3)n2)cc1 62630626 RYIUZKJIGKBMFA-UHFFFAOYSA-N 494.983 3.435 0 40 JGAB CCCN1CCc2nc(SCC(=O)NCc3ccccc3Br)nc(O)c2C1 67291870 VYCOUKDYEAGCJZ-UHFFFAOYSA-N 451.390 3.121 0 40 JGAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2CO)cc1)c1cc(F)cc(F)c1 72321252 CVOREWJWPXFRDA-FYYLOGMGSA-N 453.445 3.073 0 40 JGAB biogenic,in-vitro C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1 103964620 ARKOYLGEGZFVAW-KURKYZTESA-N 454.596 3.067 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223053429 PMPRILIDGCBTOM-QFIPXVFZSA-N 473.639 3.403 0 40 JGAB COc1ccc(CN(C(=O)COc2cc(OC)cc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 223082852 CGFLHRVALGPYDM-QGZVFWFLSA-N 458.555 3.423 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223106929 HSARLVSARHPZEC-SFHVURJKSA-N 494.057 3.481 0 40 JGAB O=C(O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223158047 GUDWSFBMYBMRGK-PKTZIBPZSA-N 478.574 3.345 0 40 JGAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223285887 WZSKOPIOTUWHHP-SFTDATJTSA-N 480.546 3.272 0 40 JGAB COc1ccc(CCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223422890 AEGVIJHRXWITKO-PGMHBOJBSA-N 450.491 3.435 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224195253 QXMGAHMPIMZVON-HSZRJFAPSA-N 473.639 3.321 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C 224493853 YJKQWJIVVQPFQG-QFIPXVFZSA-N 487.666 3.301 0 40 JGAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 225003526 WMDQWLQMQLNNAP-UHFFFAOYSA-N 478.014 3.357 0 40 JGAB CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)c1ccc2c(c1)OCCO2 225154002 GMGJWFOAIRGURK-UHFFFAOYSA-N 491.591 3.210 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225435758 ASDKIXNRSZMOTH-RBBKRZOGSA-N 487.666 3.444 0 40 JGAB CCOc1ccc(-c2noc(CNC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)cc1 225673431 SDGPWYCYWJDINN-UHFFFAOYSA-N 476.530 3.137 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 225773971 ACLKFAYZSYLOCL-ZDUSSCGKSA-N 456.948 3.009 0 40 JGAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225947774 HUOIPQRJUVQBMD-CALCHBBNSA-N 458.607 3.421 0 40 JGAB COc1ccc2nc(C)c(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2c1 226096009 TXUYXUVDJASCIP-UHFFFAOYSA-N 453.564 3.309 0 40 JGAB CNC(=O)c1cnn([C@H]2CCCN(C(=O)C3(C)CCN(CCc4ccccc4)CC3)CC2)c1 257278014 OAJWBMMDBGSLJO-QHCPKHFHSA-N 451.615 3.141 0 40 JGAB Cc1csc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)n1 408545681 ZXDIZMUIWXBPLX-UHFFFAOYSA-N 465.004 3.249 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1 408647552 UUFGUTYRWCPRSP-UHFFFAOYSA-N 461.536 3.216 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)cc1 408656598 FVPJRKXMGKNTMX-HZUHNNHMSA-N 460.486 3.192 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2CC)cc1 409155552 QGPXLPQCYWVLDB-HNNXBMFYSA-N 488.639 3.440 0 40 JGAB COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730374 GYEZJHPMOFEGJG-FQEVSTJZSA-N 495.528 3.322 0 40 JGAB biogenic COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2cc1Cl 2128831 SESXRBGAGSCTCI-LJQANCHMSA-N 484.892 3.305 0 40 JGAB biogenic C[C@@H]1N(C)c2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2C1(C)C 3212920 FTMXDRHHGIBCJR-SFHVURJKSA-N 471.623 3.395 0 40 JGAB CC(C)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 3319944 FDMIMMRDUFTLPP-UHFFFAOYSA-N 450.582 3.454 0 40 JGAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)c1 3354997 GJGRFBUNXPRVJZ-UHFFFAOYSA-N 477.029 3.161 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)NCCc1ccc(Cl)cc1 3372814 LUVYYYUOFRJVLV-UHFFFAOYSA-N 466.877 3.245 0 40 JGAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 4388808 LFBKBBRLFDWXNQ-ZJSXRUAMSA-N 479.508 3.218 0 40 JGAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCc2ccccc21 6577604 NRWUZDOGTJSBQQ-UHFFFAOYSA-N 451.577 3.311 0 40 JGAB aggregator CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1 8299337 AHERYAKVPSRTMM-RCXJIHSJSA-N 476.600 3.076 0 40 JGAB biogenic,in-vitro Cc1ccccc1-n1c(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)nnc1-c1cccnc1 8721097 AGVXHESFFSIJJB-NRFANRHFSA-N 487.541 3.213 0 40 JGAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(OC)cc3)nc2C(=O)N2CCCCC2)cc1 8770736 ZKBUFENFOOIAKK-GYHWCHFESA-N 452.536 3.318 0 40 JGAB COC(=O)c1ccccc1N(C)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 9112896 DHISGPQKAKJVFF-WYMLVPIESA-N 472.563 3.333 0 40 JGAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9118136 JTILTGAGOCZLGF-GOSISDBHSA-N 487.965 3.126 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)cc1 9183523 UUCDSPSDWNLANR-UHFFFAOYSA-N 451.548 3.464 0 40 JGAB CNS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)cc1 9285241 XWYNWXZQNSXFDK-UHFFFAOYSA-N 473.576 3.265 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c12 9462981 CZWQGSMRMXVPAX-IBGZPJMESA-N 493.589 3.121 0 40 JGAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9517961 PRIAZNJSYGWBEC-HNNXBMFYSA-N 497.577 3.350 0 40 JGAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)sc2c1 9599520 DFZFCFUDBUITIK-QGZVFWFLSA-N 488.591 3.307 0 40 JGAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)cc2NC1=O 9609759 YBRAAZZIZXJVDC-AWEZNQCLSA-N 495.513 3.230 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCOCC3)n2-c2ccccc2)cc1Cl 9614955 KFRLDSNVJQQXBC-UHFFFAOYSA-N 485.997 3.361 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cnccn2)cc1OC 9641653 XGFNBKUEWQJXNY-QGZVFWFLSA-N 452.492 3.090 0 40 JGAB CCOc1ccc(N2CCn3c(SCC(=O)NCCc4ccc(OC)c(OC)c4)nnc32)cc1 9651536 VWHOODJJQULAFS-UHFFFAOYSA-N 483.594 3.297 0 40 JGAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 9672039 DXFUDXBALQEEPJ-UHFFFAOYSA-N 457.581 3.126 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccc(F)cc2)o1 9721474 ZREZGXIUHBJPMS-UHFFFAOYSA-N 472.498 3.226 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)ccc21 9823148 ITELWDDAJGYMAS-UHFFFAOYSA-N 451.552 3.246 0 40 JGAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9834308 LCMSCOWNLNHLSS-UHFFFAOYSA-N 481.574 3.314 0 40 JGAB CCOc1ccc(CCNC(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)cc1 9968939 BMHBZEZPWBWSJD-UHFFFAOYSA-N 461.566 3.390 0 40 JGAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)c1 10105074 OMJKQYVENNIMST-GOSISDBHSA-N 457.534 3.184 0 40 JGAB CC1(C)CC(=O)c2sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc2C1 10186787 SHBAKLHUVXTJQK-UHFFFAOYSA-N 453.611 3.399 0 40 JGAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cs1 10912884 AXDTVMYSOBOKBX-UHFFFAOYSA-N 464.503 3.359 0 40 JGAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12606475 BIMVHWJOBIWQGI-UHFFFAOYSA-N 457.474 3.045 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)CC1 12687550 PDEBEGZIPNLAPT-UHFFFAOYSA-N 484.600 3.483 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C3(c4ccc(F)cc4)CCC3)CC2)cc1 12804694 SZKFZGIPBQBXBP-UHFFFAOYSA-N 473.570 3.175 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc12 12916692 ZEDUHJUSGQTWLW-HXUWFJFHSA-N 468.579 3.187 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C(=O)Cn1nnc2ccccc21)C1CC1 13024067 WKOUZZVJDZEZNM-DEOSSOPVSA-N 479.581 3.486 0 40 JGAB CCCCN(CC(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1)Cc1nc2ccccc2c(=O)[nH]1 13039002 PAPYFWGJVACBBE-UHFFFAOYSA-N 499.637 3.194 0 40 JGAB COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 13134038 MRIPBVZJUCOVAL-UHFFFAOYSA-N 481.574 3.161 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)Cc1ccsc1 13164560 PXJYENVFXNVFIU-UHFFFAOYSA-N 451.614 3.392 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503032 QSONQWIMNPIUIP-OAQYLSRUSA-N 493.626 3.069 0 40 JGAB CN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C4CCCCC4)cc3)cn2)CC1 14521246 FXVRNZPKBXWWGW-UHFFFAOYSA-N 485.654 3.188 0 40 JGAB Cc1nn(-c2ccc(C(=O)OCC(=O)NCC3(N4CCOCC4)CCCCC3)cc2)c(C)c1Cl 14681538 SGTNGDBFUAWZRB-UHFFFAOYSA-N 489.016 3.451 0 40 JGAB Cc1ccc(N(Cc2nnc(SCCOc3ccccc3F)n2C)S(C)(=O)=O)cc1 15019687 JWWBMEWTYFORSB-UHFFFAOYSA-N 450.561 3.400 0 40 JGAB COCCNS(=O)(=O)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OC 15620155 HBAFANQWXOECEZ-UHFFFAOYSA-N 489.619 3.249 0 40 JGAB COc1ccc(Cc2nn3c(SCC(=O)Nc4c(C)cccc4C)nnc3nc2O)cc1 15882082 HCTKFKWYNJHVJD-UHFFFAOYSA-N 450.524 3.172 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1 16845341 KPKSMXXOAPCPIB-QHCPKHFHSA-N 479.514 3.087 0 40 JGAB Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc(O)c3cnn(-c4ccccc4)c3n2)n1 17011759 JMDINLPMSZDDBR-UHFFFAOYSA-N 479.456 3.374 0 40 JGAB CC(C)C[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 18045674 LTGPIVUGACXGJA-CEXWTWQISA-N 478.515 3.115 0 40 JGAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 19311173 OBTGMAFCIVWKHC-UHFFFAOYSA-N 456.593 3.307 0 40 JGAB CC/C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20323944 QZMHMSKPIPSFSY-ASBZNUFUSA-N 494.935 3.442 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nnc(C(C)C)n2C2CC2)CC1 22133367 ZSQOEERSUUUMSQ-UHFFFAOYSA-N 470.643 3.228 0 40 JGAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1cccc(C(F)(F)F)c1 22250090 BNWCAGCCECCFRJ-UHFFFAOYSA-N 478.876 3.397 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)C1 22789774 TWNFURXVNWBYJD-UZINWLIJSA-N 468.667 3.076 0 40 JGAB O=C(CN1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1)N1CCCCCC1 22807791 VPSQSRVAZJFXIA-UHFFFAOYSA-N 465.623 3.172 0 40 JGAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853733 GWZSFAUQRMJBDA-OAHLLOKOSA-N 464.389 3.108 0 40 JGAB Cc1nc(C2CC2)nc2sc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c(C)c12 22991192 BPJFMXIRADVGBL-UHFFFAOYSA-N 480.619 3.213 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 29788826 KQURYGFMNFOJBP-CZUORRHYSA-N 497.664 3.078 0 40 JGAB COc1ccc(CCN(C)C(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1OC 32720250 XOZAFKBTPQQENN-UHFFFAOYSA-N 459.502 3.210 0 40 JGAB C[C@H](OC(=O)[C@@H](C)Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 32910042 DYERTLRUMZYKRO-ZWKOTPCHSA-N 460.552 3.199 0 40 JGAB COC(=O)[C@@](NS(=O)(=O)c1ccc(NC(C)=O)cc1)(c1c[nH]c2ccccc12)C(F)(F)F 49548460 VQWBZQFXYAZXPC-IBGZPJMESA-N 469.441 3.035 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)c(F)c1 57315197 AAEZRGNEQSPERL-UHFFFAOYSA-N 478.524 3.312 0 40 JGAB COc1cccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)c1 59489665 XJXPGTUBKUPANF-MRXNPFEDSA-N 493.632 3.493 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204852 WQVRSDOZKQBUKZ-HSZRJFAPSA-N 452.530 3.046 0 40 JGAB COc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1Cl 71328446 ORQAMKOEEWTBLB-UHFFFAOYSA-N 483.868 3.093 0 40 JGAB COc1ccc(NC(=O)[C@@H]2Oc3cc(C)oc(=O)c3[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1 96336029 UQKGIHWOQHKEST-SIKLNZKXSA-N 451.431 3.226 0 40 JGAB Cn1c(=O)c(C(=O)C[C@H](NCc2ccncc2)c2ccc3c(c2)OCO3)c(O)c2ccccc21 104827535 MEPGXLZFYGYCTQ-IBGZPJMESA-N 457.486 3.472 0 40 JGAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3ccccc3)CC2)c2ccc(Br)cc21 110062926 YZUGEAQORUXXIJ-OAQYLSRUSA-N 472.339 3.436 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 110530730 WGJSOHDIAWUGGL-RBDMOPTHSA-N 481.611 3.177 0 40 JGAB CCOc1ccccc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccc(C)cc1 137594337 URTRYPUMCNJEKQ-UHFFFAOYSA-N 467.547 3.327 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccccc1F 222556407 PCYWYSZJICYITM-UHFFFAOYSA-N 481.600 3.221 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222978505 POSXUSCTNKAHJY-IBGZPJMESA-N 477.602 3.234 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 223748359 RDSDQHMWWCXPOX-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB C[C@@H](C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223756306 HWOIAIWWQJTCKR-LBPRGKRZSA-N 484.912 3.481 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1Cl 223926960 LAKKAFCLZSDZRY-INIZCTEOSA-N 454.976 3.315 0 40 JGAB Cc1ccc(OCCNC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1Cl 224158904 YQXKZHRDOJNKBV-UHFFFAOYSA-N 454.976 3.397 0 40 JGAB COc1cc(CNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc(OC)c1OC 225853125 HISSGSVERVOLCS-UHFFFAOYSA-N 464.584 3.192 0 40 JGAB Cc1cccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1C 260915089 CLGBLLAVEHFWEX-GOSISDBHSA-N 466.625 3.131 0 40 JGAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1 260932711 MHLBLXQYNPAMGC-QGZVFWFLSA-N 472.563 3.207 0 40 JGAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCOCC3)ccc21 643576265 URGXLKZRZZPPLC-UHFFFAOYSA-N 457.615 3.457 0 40 JGAB Cc1nc2n(n1)CCN(C(=O)Nc1cnn(Cc3ccc(Br)cc3Cl)c1)C2 1678307691 FZWCRHGSTQEQGA-UHFFFAOYSA-N 450.728 3.295 0 40 JGAB CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 850081 SCEXCFASYAWFHM-KRWDZBQOSA-N 468.579 3.155 0 40 JGAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1C(=O)O 990738 QTIXFMZQTHHLFK-SNDHGLFQSA-N 452.466 3.216 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Br)cc1F 2149017 DAACLAFXBIVWMI-JLTOFOAXSA-N 493.285 3.404 0 40 JGAB biogenic Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1Cl 2391023 YDNTYKAKKNKIAD-UHFFFAOYSA-N 452.323 3.468 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 6281527 FEPJFCQCYPGABT-UHFFFAOYSA-N 477.542 3.409 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1 9264044 OPSRFUAGMDKUFX-CQSZACIVSA-N 453.524 3.153 0 40 JGAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c1 9282280 OWUDRPLHVTWRAP-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2c1CCN(C)C2 9391448 YSLAZJSLDZLCLQ-HNNXBMFYSA-N 491.635 3.338 0 40 JGAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3cc4ccccc4o3)C1=O)O[C@H](C)C2 9413822 YIIWMNJLUUKPEB-PVPMGCCUSA-N 477.517 3.238 0 40 JGAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(c2nccs2)CC1 9456117 AEFKWEDTSKVZPX-UHFFFAOYSA-N 467.208 3.179 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1 9492962 YXUJXOYHARGSOJ-HSZRJFAPSA-N 463.559 3.143 0 40 JGAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)Nc1ccccc1 9517870 OKJWGKLKPWKULE-CQSZACIVSA-N 453.549 3.261 0 40 JGAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)n1-c1ccccc1 9545772 URJDTEHDPLMLHM-UHFFFAOYSA-N 465.988 3.210 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)Nc1ccccc1Cc1ccccc1 9721336 ICOMYWCPSFEROL-KRWDZBQOSA-N 457.577 3.368 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccc(Cl)cc1 9749661 ULLFGKFOCITZIV-FQEVSTJZSA-N 496.004 3.153 0 40 JGAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9792517 VAXWQFXKBCTNQP-UHFFFAOYSA-N 486.623 3.266 0 40 JGAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CCCc2ccccc2)C1=S 9805557 DXELNPYNTIWUKM-HXUWFJFHSA-N 453.564 3.252 0 40 JGAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)c1 9857119 PKJQLKOTOHDFCY-UHFFFAOYSA-N 478.526 3.490 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)C2=O)cc1 9877943 BIZYMKWJYXZAPI-KRWDZBQOSA-N 494.554 3.491 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1 10447314 UBSZEAKQLUERSH-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cn1c(C)cc3ccccc31)n2CCC 10618071 ALELZBWFCDVFTF-UHFFFAOYSA-N 451.527 3.103 0 40 JGAB CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692704 NOMXAELLULHMDS-UHFFFAOYSA-N 451.416 3.467 0 40 JGAB CCc1cccc2c(C(=O)CSc3nnc(N4CCOCC4)n3C[C@H]3CCCO3)c[nH]c12 11364562 YZVSYZUVHTUNEC-QGZVFWFLSA-N 455.584 3.312 0 40 JGAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 12515520 FGEFLCXXJNYCDK-OAQYLSRUSA-N 486.546 3.366 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12529117 BAVMOYLKLQHWTF-LJQANCHMSA-N 458.580 3.156 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccco3)N(C)C)c2)cc1 12535954 LENKXBZOKMPQMN-OAQYLSRUSA-N 457.552 3.430 0 40 JGAB COC[C@H](C)n1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2ccccc2c1=O 12624482 DQXPZYUOBDAORI-HNNXBMFYSA-N 457.552 3.030 0 40 JGAB C[C@@H](N[C@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12627431 KNQMSNWQSVJONT-RTBURBONSA-N 467.595 3.335 0 40 JGAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12769851 NHRXTOUZOOTNHH-AWEZNQCLSA-N 457.581 3.400 0 40 JGAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12792816 PLWWUQCIGQWOLE-SFHVURJKSA-N 465.575 3.310 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F)C2=O 12979334 ZMHQPRUIBFKWBF-MQJDWESPSA-N 490.406 3.116 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)c(F)c1 12986124 WHTDKIJQGCVALU-CQSZACIVSA-N 466.506 3.014 0 40 JGAB COc1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1OC 13085609 QMSSXCYQXWSKNP-UHFFFAOYSA-N 494.577 3.054 0 40 JGAB O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccco1 13086377 VHTVTFSRKBRFLA-UHFFFAOYSA-N 467.909 3.004 0 40 JGAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1C 13503144 HHXDSXXARJOGLW-NRFANRHFSA-N 487.553 3.134 0 40 JGAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(F)cc1 13771015 YHRPKXPTCOFEPC-UEQSERJNSA-N 497.482 3.374 0 40 JGAB CCN(CC)CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 14246429 CRUIIKFHESZWDC-PMACEKPBSA-N 489.638 3.457 0 40 JGAB COc1cc(CN(C)C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)ccc1OC(F)F 14251555 NIOSKQBIRRNTQY-UHFFFAOYSA-N 454.495 3.281 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(Cl)cc2)c(C)c1 14414630 IZDOKWORVVHHDL-UHFFFAOYSA-N 492.041 3.180 0 40 JGAB CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2csc(COc3ccc(F)cc3)n2)c1 14703430 OXTSSKXCMCLJBI-UHFFFAOYSA-N 454.476 3.265 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)CC2)c1C 16350055 VPOSMGKBXRPJIF-UHFFFAOYSA-N 480.428 3.035 0 40 JGAB Cc1cccc2c(=O)n(CCC(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)cnc12 16468639 VXBZSPZWUONDDJ-UHFFFAOYSA-N 462.428 3.091 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 16490308 ZRXVLSNMCMLPEM-UHFFFAOYSA-N 451.548 3.215 0 40 JGAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4ccc(C)cc4)c3n2)c1 16847711 UWKFXUXSTZRQJB-UHFFFAOYSA-N 485.504 3.350 0 40 JGAB CCOC(=O)c1cc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)ccc1Cl 20493132 FWDGIUKMKLFCPL-SFHVURJKSA-N 452.916 3.073 0 40 JGAB CC(C)n1cnc2nc(COc3ccc(NC(=O)COc4ccccc4F)cc3)cc(=O)n21 21797008 LBUQKAOFZHWQJZ-UHFFFAOYSA-N 451.458 3.208 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1OC 21884617 LTCSVDXTOLLRNQ-UHFFFAOYSA-N 491.573 3.106 0 40 JGAB O=C(CN1CCN(C[C@H](O)COc2ccc(Oc3ccccc3)cc2)CC1)NCc1ccccc1 22932025 CZYJFKGIPFWYGF-DEOSSOPVSA-N 475.589 3.153 0 40 JGAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(CCOc3ccc(Cl)cc3)CC2)C1=O 23257501 WSJBGBINWHSWME-AREMUKBSSA-N 483.012 3.250 0 40 JGAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCN(CCOc2ccc(Cl)cc2)CC1 24528006 AODSHLGQFVTDFR-UHFFFAOYSA-N 487.025 3.283 0 40 JGAB CC1CCN([C@H](CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2cccs2)CC1 24550535 SHJOQTFRHIFNCG-PKOBYXMFSA-N 455.580 3.419 0 40 JGAB Cc1ccc(C)c(-c2csc(NC(=O)COC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)n2)c1 25054392 NJXCZRARWIKXBY-HXUWFJFHSA-N 495.536 3.168 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 27520726 QXQYKNFMFDFCIL-SQWSFHKJSA-N 499.386 3.179 0 40 JGAB COc1cc(Br)c(CC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1OC 30999816 XINCKPZNNPPDIK-CQSZACIVSA-N 459.344 3.458 0 40 JGAB CCOc1ccc(-c2noc(Cn3nc4ccc(-c5ccc(C)cc5)nn4c3=O)n2)cc1OC 33309469 WRTRIPIBWUJBPP-UHFFFAOYSA-N 458.478 3.372 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(C)(C)C)cc2)c(=O)n1CC(=O)Nc1cccc(F)c1 33581417 HITCIUBOUYXNKP-AOLNSFILSA-N 482.577 3.158 0 40 JGAB Cc1cc(Br)cc(C)c1NC(=O)COc1cccc([C@H]2CC(=O)N=C3NC=NN32)c1 38207080 ZBCZLFIDHQLMBH-QGZVFWFLSA-N 470.327 3.259 0 40 JGAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2nc3ccccn3c2=O)cc1OC 40155270 JTOIJOBAODHHMH-UHFFFAOYSA-N 498.543 3.186 0 40 JGAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(Cc4ccncc4)CC3)cc2)cc1 40157244 KCFGOCYYFMEMSX-UHFFFAOYSA-N 480.590 3.285 0 40 JGAB COC(=O)c1cc(CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)oc1C 40161369 HGKOSDKCFDJVPO-UHFFFAOYSA-N 452.554 3.031 0 40 JGAB CCOC(=O)c1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(OC)cc4)sc3n2)cc1 41077103 MPGMPOVZENPEBV-UHFFFAOYSA-N 479.518 3.325 0 40 JGAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1 57428197 NJEPFQIHUIQBPD-UHFFFAOYSA-N 463.515 3.257 0 40 JGAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1OC 67218434 OHIUCXRQSKLXBC-UHFFFAOYSA-N 465.531 3.487 0 40 JGAB Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c12 95377473 QBKYSARERNVKEK-UHFFFAOYSA-N 456.506 3.193 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 96222488 NJMYZGVNCYZYJU-YWZLYKJASA-N 497.592 3.188 0 40 JGAB biogenic CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)NC(=O)N[C@H]1c1ccc(Cl)cc1 102773364 JXHXAMJNVQMMGG-AOPNSEKWSA-N 488.968 3.386 0 40 JGAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCCC2)cc1 105534084 VSRSYHQHVVHBOY-XDHUDOTRSA-N 457.596 3.108 0 40 JGAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OC 106710826 NFYJKRWSVGRYOQ-UNOMPAQXSA-N 470.503 3.312 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224072841 YEARECOBDSWWDQ-HNNXBMFYSA-N 499.555 3.202 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224107464 KYLQQKFMTXZPJB-LJQANCHMSA-N 466.003 3.050 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 225217910 KNXQDLGOARMICL-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225437689 LHGFWJOFBSNKQS-LJQANCHMSA-N 477.602 3.152 0 40 JGAB Fc1ccc(CCCNC(=S)Nc2nc(N3CCCCC3)cc(N3CCOCC3)n2)cc1 225967750 YVEWDDYLWODKJI-UHFFFAOYSA-N 458.607 3.362 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253486859 AHCFMHQXOHBPPB-HAGHYFMRSA-N 480.318 3.055 0 40 JGAB Cc1ccnn1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257256167 KKIYHFVOAKMWCX-UHFFFAOYSA-N 489.016 3.172 0 40 JGAB CC(=O)N1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)C[C@@H]1c1ccc(C(F)(F)F)cc1 257258546 KULIEKBYOHLOJD-OAQYLSRUSA-N 473.499 3.146 0 40 JGAB CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]21 257298658 RMUJMCVPSUNHTR-BYLNOXIGSA-N 478.033 3.436 0 40 JGAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2ccccn2)c1 257329935 XMCHSXMSEBTZHS-VWLOTQADSA-N 457.578 3.075 0 40 JGAB C[C@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3=O)cc2)C[C@@H]1Oc1ccc(Cl)cc1 257337563 YTIGBPFDHRZBFQ-DHLKQENFSA-N 472.969 3.386 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc2c(c1)OCCO2 408559779 WNGLDGFKGOSYCG-UHFFFAOYSA-N 466.515 3.227 0 40 JGAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1C 408615793 SHMJBVDLZQTOIK-LJQANCHMSA-N 480.590 3.422 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br 408670849 XHZAUAPGFIGOGM-NHQIJDEQSA-N 489.366 3.071 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1Cl 408926022 MXEDBRVVQADEKZ-UHFFFAOYSA-N 460.358 3.247 0 40 JGAB COCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409091624 QSCPHXOBFWFMLP-UHFFFAOYSA-N 475.792 3.056 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1C 585273625 SRUWAPCUGONVCV-HHHXNRCGSA-N 481.593 3.230 0 40 JGAB COc1cc(CNC[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCC(C)CC1 585274276 UUFCWMVOGGGDNW-SANMLTNESA-N 472.605 3.071 0 40 JGAB COc1cc([C@@H](CC(=O)NC[C@@H](c2ccco2)N2CCCC2)c2oc(C)cc(=O)c2O)ccc1O 604404681 IZDWFHUXJPMIDA-MOPGFXCFSA-N 482.533 3.436 0 40 JGAB biogenic CNC(=O)C12CCCCN(C(=O)C3CCCC3)CCOc3ccccc3C(=O)N(CC1)CC2 643574215 JJTVFVIDIDPCGY-UHFFFAOYSA-N 455.599 3.237 0 40 JGAB COc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4c(F)cccc4Cl)c3[nH]2)CC1 1355359 AHZKDUYBYTWSAW-UHFFFAOYSA-N 496.930 3.384 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCc4ccccc43)C2=O)cc1 2620293 XYYXSVHDVONMGH-UHFFFAOYSA-N 471.513 3.089 0 40 JGAB COc1ccc(-c2csc(NC(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)n2)cc1 2659161 QDMIVOPYASUYLU-UHFFFAOYSA-N 474.560 3.473 0 40 JGAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccccc1Cl 6578135 HVZWJMJIRJUVQY-UHFFFAOYSA-N 459.984 3.302 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCO)c(=O)cc1[C@@H](NC(C)=O)CC2 8789638 OHLSNMOIBNOXKK-FQEVSTJZSA-N 470.566 3.438 0 40 JGAB biogenic COc1ccc(OCC(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1 8834054 MWGAVQRTBQZPFI-UHFFFAOYSA-N 461.565 3.497 0 40 JGAB Cn1c(NCCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 8926322 WVBUNZQFWWXCKX-UHFFFAOYSA-N 458.349 3.443 0 40 JGAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccccc3)c2=O)cc1 9116590 HAPQZRHUDQBXFE-UHFFFAOYSA-N 469.497 3.283 0 40 JGAB C[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 9124079 VGORCMYNTHJWGT-CYBMUJFWSA-N 450.370 3.163 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9282034 PTETZWTURLCOCC-WFASDCNBSA-N 450.557 3.181 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCCNS(=O)(=O)c1ccc2ccccc2c1 9465376 IZPJNGCBCWUYPE-FQEVSTJZSA-N 454.548 3.197 0 40 JGAB C[C@H](Sc1nnc(O[C@H](C)C(=O)N2CCc3ccccc32)n1C)C(=O)N1CCc2ccccc21 9579478 GGLBYZKBQUFBKX-SJORKVTESA-N 477.590 3.242 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9593762 VUYGZIULFVYKBC-FARCUNLSSA-N 466.918 3.144 0 40 JGAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1 9699284 MBPAYCRMTXMPDS-OAHLLOKOSA-N 480.594 3.439 0 40 JGAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2 9723235 UTLDQKDXVCDJLA-KRWDZBQOSA-N 452.532 3.427 0 40 JGAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C 9783317 ASNWYSUSXHEAQM-KRWDZBQOSA-N 474.970 3.438 0 40 JGAB CCOCCCNC(=O)CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12 9831531 OWKALGHMOASCSB-UHFFFAOYSA-N 467.957 3.221 0 40 JGAB Nc1nc(CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)nc(Nc2ccccc2)n1 9847372 FWXMBOBZQUWGAF-UHFFFAOYSA-N 479.545 3.046 0 40 JGAB COc1ccccc1N1C(=O)[C@H]2[C@H](C)N[C@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C1=O 12417452 RJHHXLKNASKUTO-DEQDFGQZSA-N 485.515 3.374 0 40 JGAB CCOC(=O)[C@@H]1CSCCN1Cn1nc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n2c1=S 12562482 ZNDFNDFVUANNSN-FQEVSTJZSA-N 495.630 3.416 0 40 JGAB CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@]1(c2ccccc2Cl)CCCCC1=O 12584974 WGSGBNBFXCHSSD-DEOSSOPVSA-N 491.009 3.472 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)cc12 12642113 MQWAOYRZASNFAL-SFHVURJKSA-N 489.619 3.224 0 40 JGAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(OCc5noc(C)n5)cc4)CC3)n2)cc1 12759978 MISNLKLHFRZPQQ-UHFFFAOYSA-N 474.521 3.273 0 40 JGAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCc1nnc2ccc(C(F)(F)F)cn12 12803894 YLPHHKDXMDLAPP-UHFFFAOYSA-N 458.396 3.038 0 40 JGAB CCCCn1c(N)c(N(CCC(C)C)C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c(=O)[nH]c1=O 12915239 RBPOMRKBUCTDPV-UHFFFAOYSA-N 493.004 3.355 0 40 JGAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NCc1ccccc1CN1CCOCC1 12971895 VSPJSWISFULNTK-UHFFFAOYSA-N 477.634 3.445 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc2n(Cc3c(F)cccc3Cl)c3ccccc3n12 13084165 XWPAHFDDVOSMDE-UHFFFAOYSA-N 475.933 3.296 0 40 JGAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506065 HQENCKSKDNUHRT-OAQYLSRUSA-N 455.536 3.493 0 40 JGAB Nc1nnc(SCc2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)s1 13639821 TZHRXZVLMQETSW-UHFFFAOYSA-N 491.646 3.408 0 40 JGAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)ccc1Br 14240825 TZIHIPFVWOKIEX-INIZCTEOSA-N 453.358 3.467 0 40 JGAB CC[C@@]1(C)NC(=O)N(NC(=O)c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 14247015 SBNQVVZERPGOAC-OAQYLSRUSA-N 476.327 3.402 0 40 JGAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)ccc21 14247397 TYLBWLQUXVCPMM-UHFFFAOYSA-N 465.513 3.492 0 40 JGAB Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1 14675650 ZRYRFUIBZDNORR-UHFFFAOYSA-N 490.626 3.143 0 40 JGAB Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2ccc4c(c2)n(C)c(=O)n4C)[C@H]3CCC1 15083881 VBEHXOBIKNNOOC-NRFANRHFSA-N 450.564 3.222 0 40 JGAB CSCC[C@H]1N[C@]2(C(=O)Nc3c2ccc(Cl)c3C)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15959747 OWTJMCQRZRBACN-PUFAWVJESA-N 484.021 3.365 0 40 JGAB biogenic Cc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)cc2c1 19823294 ZBENQPJPPMDLDF-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCCN2CCOCC2)cc1 19908651 WLQMQXCOGAABPV-UHFFFAOYSA-N 452.338 3.316 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(SC)cc2)c(Cl)c1 20023241 BIUFBFDHERGNLO-CQSZACIVSA-N 473.016 3.243 0 40 JGAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(CCOc3ccccc3)CC2)C1=O 22792329 VPOIWSAUZYYCDV-MHZLTWQESA-N 458.562 3.261 0 40 JGAB CN1CCN([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccco2)CC1 22938360 LCMXBMCDASWHHC-GOSISDBHSA-N 459.344 3.416 0 40 JGAB O=C(c1ccn(Cn2cc(Br)cn2)n1)N1CCN(Cc2c(F)cccc2Cl)CC1 28229232 WXMLNXYQMGGYJY-UHFFFAOYSA-N 481.757 3.098 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(NC(=O)C3CC3)cc2)Cc2ccco2)cc1 30965670 PEDHTDPDDGHNCI-UHFFFAOYSA-N 481.574 3.444 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)nc2ccccc21 32748105 LVCUQYYZMUUPJZ-UHFFFAOYSA-N 456.568 3.216 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SCCC(=O)NC3CCCCC3)nc(CC(C)C)nc21 32870889 KSQJUPROSSLGKZ-UHFFFAOYSA-N 461.632 3.030 0 40 JGAB C[C@H]1CN(CCCNC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C[C@@H](C)O1 32899240 JAWMOTQPLXQHOK-CALCHBBNSA-N 466.003 3.370 0 40 JGAB Nc1c(N(C[C@@H]2CCCO2)C(=O)/C=C\c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 33469909 YGESNNZNBDXCTN-IMTHGLKYSA-N 480.952 3.046 0 40 JGAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@@H]1C2 35457055 NNOMPFCNQCRAIO-BYJMEFOOSA-N 462.539 3.007 0 40 JGAB biogenic,in-vitro COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)c1 36128069 OANWIWPBZNAHSH-WBVHZDCISA-N 450.532 3.121 0 40 JGAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4Cl)c3=O)n2)cc1OC 38486645 LFTWXCXMPSGOQA-UHFFFAOYSA-N 493.911 3.195 0 40 JGAB CCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 40158383 FIRMWNQRJIELSW-RBBKRZOGSA-N 491.679 3.317 0 40 JGAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)COc3ccccc3F)cc(=O)n21 41077165 ARUBBZRPPLAWAY-UHFFFAOYSA-N 451.458 3.208 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCCN(c3nccs3)CC2)cc1 48355346 NWJFHOCYSXWWPY-UHFFFAOYSA-N 462.641 3.449 0 40 JGAB O=C(CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(Cl)c3)nc12)NC1CCCCC1 48988719 LZOVAAYZLFYHJW-UHFFFAOYSA-N 479.968 3.352 0 40 JGAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 57494036 RJAQESGRYSIPKK-UHFFFAOYSA-N 453.545 3.370 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985312 ZDQYOPWYLQLOIH-OAQYLSRUSA-N 452.488 3.068 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 64986258 PECOTZNGDWXILN-QHCPKHFHSA-N 496.541 3.467 0 40 JGAB CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)NCc3nc4c(s3)CCCC4)cc(C(C)C)nc21 78733242 QVDYBHRAGGKKQX-UHFFFAOYSA-N 455.584 3.130 0 40 JGAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 100922485 IVPGAULDPUIBKM-YTIFWPGCSA-N 498.626 3.409 0 40 JGAB CCCCN(CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O)CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O 101113580 VQEGCZZYYIYHHV-XLAORIBOSA-N 468.381 3.039 0 40 JGAB Cc1cccc(N2C[C@H](C(=O)Oc3ccccc3N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)CC2=O)c1 102102585 VRQCBCQROLIZFZ-QCWJHFFHSA-N 458.514 3.489 0 40 JGAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222641992 KWPAQLKNESWWFM-IBGZPJMESA-N 489.638 3.102 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222969376 XPANMDMAXYFJFR-KRWDZBQOSA-N 481.565 3.064 0 40 JGAB CCOc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)ccc1OC 223209991 XTRLFUJSAXYATR-UHFFFAOYSA-N 482.971 3.330 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223628512 NAYKIRNGQSGWDQ-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223853608 AGHJLCNSANFPGX-GOSISDBHSA-N 478.636 3.454 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224125756 UIWQWROAZCWCGV-HSZRJFAPSA-N 471.623 3.319 0 40 JGAB C[C@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224321877 GGAAUTXTRDKNOX-INIZCTEOSA-N 452.960 3.087 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224662798 CTOFCHNSYMFMDC-FQEVSTJZSA-N 489.638 3.185 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224771463 DDHFXULCOXJSBN-OAQYLSRUSA-N 473.639 3.339 0 40 JGAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)ccc21 225051036 JJVZQSJNTIEZNB-UHFFFAOYSA-N 480.011 3.434 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225473051 OBWKZWRTGJAOBR-FQEVSTJZSA-N 459.612 3.029 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1cc(C)ccc1C 225760169 QGKHSSQHMUEVJH-LJQANCHMSA-N 460.596 3.143 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 225773954 ACLKFAYZSYLOCL-CYBMUJFWSA-N 456.948 3.009 0 40 JGAB COC(=O)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1 226008550 IFPBWENEAFRKLH-QFIPXVFZSA-N 490.553 3.116 0 40 JGAB CCN1C[C@@H](c2cc(NCCOC)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257200132 ACDOEGDNKBKFTH-AWEZNQCLSA-N 456.934 3.029 0 40 JGAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408669975 WRHCQLKYLBVBBV-GKHNXXNSSA-N 480.904 3.456 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1OCC 408739450 WIABURQPBVFQPK-FBHQFGEZSA-N 466.534 3.336 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)NCCc1ccccc1 409066117 HFYQHVAVBQLOGY-UHFFFAOYSA-N 481.622 3.061 0 40 JGAB C[C@@H](C(=O)Nc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)c1)n1cccn1 511184819 GRSHGSVHDKEKLL-HKUYNNGSSA-N 485.548 3.450 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2)c(C)c1 575424048 JUZVMZDJSPGVND-LOSJGSFVSA-N 498.670 3.450 0 40 JGAB Cc1cc(F)cc(CN2[C@@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)C[C@@H]3OCCS2(=O)=O)c1 1534645768 AQPCUIDEDOQNTQ-UXHICEINSA-N 486.487 3.208 0 40 JGAB O=C1NCCOCCOc2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2Cc2cccc1c2 1615143781 WHCBSSCYBYTRTP-UHFFFAOYSA-N 488.540 3.117 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(C)c3)cc2c1 884869 VLWGZXDKCRAIIF-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1C(=O)O 990739 QTIXFMZQTHHLFK-ULBZPVTCSA-N 452.466 3.216 0 40 JGAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2N)c1 3273867 OLGVIEHPEZWHAH-UHFFFAOYSA-N 495.030 3.074 0 40 JGAB 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Cc1ccc(CN(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226041962 UJFXXYGJOFTOMH-UHFFFAOYSA-N 487.651 3.138 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 226072884 WEWPFHBQNOZATA-UHFFFAOYSA-N 464.971 3.485 0 40 JGAB CC(C)(C)NC(=O)[C@@H]1N(CCC2=CCCCC2)C(=O)[C@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 245229840 GYMWDJYBJPFFMC-PIALRCJGSA-N 497.661 3.320 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245230051 KVDWHYVAMSHSBK-BTKWVRSESA-N 460.461 3.050 0 40 JGAB CC(C)n1nccc1NC(=O)CN1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 257246125 ISPFEZZACPLNEA-NRFANRHFSA-N 490.612 3.252 0 40 JGAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(c4cc(C)cc(C)c4)CCOCC3)CC2)n1 257252948 JWWKEPJGEMQOAS-UHFFFAOYSA-N 464.610 3.390 0 40 JGAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1 257258831 KVSUDQZYZWNJIR-FQEVSTJZSA-N 458.914 3.344 0 40 JGAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3ccoc3c2)C1 257259724 KZRFWEPEEUQEFM-JOCHJYFZSA-N 464.562 3.475 0 40 JGAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257259892 LAOHIPSZBIAPBU-KRWDZBQOSA-N 451.976 3.050 0 40 JGAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260572142 JICDPHDAOMVUDW-HXUWFJFHSA-N 473.639 3.267 0 40 JGAB CCc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260947408 VNASJWAFAMGFIT-QGZVFWFLSA-N 466.625 3.076 0 40 JGAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)c(OC)cc1Cl 408589424 FOJUJJQCRHHDPF-UHFFFAOYSA-N 456.948 3.370 0 40 JGAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc(C)c1Br 408654304 BFJAYWANZGAWSH-UHFFFAOYSA-N 459.296 3.234 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 408660919 NUSPZLLMDJXBSE-OYRHEFFESA-N 476.485 3.114 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)O 409016150 USTJRTDAAFZYOM-OQLLNIDSSA-N 461.268 3.409 0 40 JGAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1S(=O)(=O)c1ccc2nc(O)nc(O)c2c1)OCCO3 514840574 DSENANMUURQVJJ-AWEZNQCLSA-N 483.546 3.390 0 40 JGAB O=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CCC(c2nc3ccccc3s2)CC1 585188807 UKOLIYMDSLHSKJ-INIZCTEOSA-N 470.620 3.361 0 40 JGAB Cc1nccn1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1 585282044 WTXSHVTXFBCKCK-DQEYMECFSA-N 471.985 3.301 0 40 JGAB COc1cccc([C@@H](CC(=O)O)c2n(O)c(C)c(C)[n+]2Cc2ccc3c(c2)OCO3)c1OC 604404230 LZTDYQIODNRIIC-GOSISDBHSA-O 455.487 3.031 0 40 JGAB biogenic COc1ccccc1C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1 2037905432 DPSPWEWFJMFDDL-SANMLTNESA-N 452.551 3.246 0 40 JGAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 915018 IGFPXKGODGILBS-OAQYLSRUSA-N 484.574 3.301 0 40 JGAB COC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccc(Br)cc12 1250677 FAKUEIVULJJNIS-QHCPKHFHSA-N 499.317 3.030 0 40 JGAB CC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1418839 QTRMRERICCSADO-FQEVSTJZSA-N 472.505 3.001 0 40 JGAB O=C(O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1Cl 2169516 HKPLSJLNRWKBNF-LICLKQGHSA-N 476.894 3.193 0 40 JGAB CC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 2664589 FCOHQHTYBGXQSU-MRXNPFEDSA-N 477.590 3.190 0 40 JGAB CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)nc1C 3431921 IEZGPJBFYXTIMN-UHFFFAOYSA-N 456.501 3.258 0 40 JGAB CCN(CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 6193168 HNZWLAGRCFFSJO-NRFANRHFSA-N 460.644 3.124 0 40 JGAB O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3cccc(F)c3)ccc(=O)n1C2 8263767 SKCQGALWOCWMIT-DOTOQJQBSA-N 485.512 3.187 0 40 JGAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)Cn2c(-n3nc(C)cc3C)nc(CC)cc2=O)sc2c1CCCC2 8768923 SXDYVDMDFSRJCI-UHFFFAOYSA-N 483.594 3.364 0 40 JGAB CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(C)=O)c4ccc(OC(C)=O)cc4)ccc1c23 8870380 DCASVSNBGFMYKT-UHFFFAOYSA-N 452.488 3.487 0 40 JGAB Cc1cc(S(=O)(=O)N2CCN(C(=O)CCc3ccc(N(C)C)cc3)CC2)ccc1Br 9114388 WUEQJLJBIHDVLA-UHFFFAOYSA-N 494.455 3.289 0 40 JGAB COc1cc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1Cl 9152061 IWVUSRAWZZMFAA-UHFFFAOYSA-N 494.982 3.293 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9220816 UCRTYABFOXLAMP-UHFFFAOYSA-N 459.568 3.479 0 40 JGAB CCCCN1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1=O 9426645 PWZMNZQOQRABJB-IBGZPJMESA-N 455.580 3.415 0 40 JGAB C[C@@H](OC(=O)CSc1nnc(-c2ccc(F)cc2)o1)C(=O)NC(=O)NC1CCCCC1 9510170 XNHJWOBWGXICTB-GFCCVEGCSA-N 450.492 3.058 0 40 JGAB COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)N3CCCCCC3)s2)CC1=O 9517922 ACLQKVJDKNCOQD-HNNXBMFYSA-N 489.623 3.033 0 40 JGAB COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519228 DUVOKQUKDTYHEV-GOSISDBHSA-N 459.550 3.326 0 40 JGAB Cc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1 9578671 HJDIIDZCKVYKCI-UHFFFAOYSA-N 464.526 3.275 0 40 JGAB COCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 9631779 BCGWNVOZXOOMKT-UHFFFAOYSA-N 459.959 3.465 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1S(=O)(=O)N1CCCC1 9644351 NEJVDPUZDCMCFN-UHFFFAOYSA-N 478.552 3.244 0 40 JGAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713381 TWRFEAAUMAVQGB-UHFFFAOYSA-N 477.908 3.022 0 40 JGAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9715772 NGFAYZZRMRGMIA-UHFFFAOYSA-N 485.493 3.066 0 40 JGAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)cc21 9783288 KHENFRIDHZDSER-UHFFFAOYSA-N 471.916 3.403 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(CN2CCCC2=O)cc1 9876475 YWJIGYPMPRJOAG-UHFFFAOYSA-N 453.520 3.133 0 40 JGAB CCn1c(CCC(=O)N2CCc3[nH]c4ccccc4c3C2)nc2cc(S(=O)(=O)N(C)C)ccc21 9902772 IPJPKWPCDVBMKI-UHFFFAOYSA-N 479.606 3.305 0 40 JGAB COc1ccc(NC(=O)CCCn2cnc3c(C)cccc3c2=O)cc1S(=O)(=O)N1CCCCC1 10440945 ZTXJAXVSFLUTJT-UHFFFAOYSA-N 498.605 3.307 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)c(F)c1 11008856 YUJSBDRGFYFNDS-UHFFFAOYSA-N 492.477 3.383 0 40 JGAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1C 11384046 QILWPNPBLGJBQP-UHFFFAOYSA-N 466.607 3.468 0 40 JGAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2ccc(OC(F)F)cc2OC(F)F)N1)OCCCO4 12507754 RRRASSSFLDYTAV-INIZCTEOSA-N 467.379 3.497 0 40 JGAB CCOc1ccc(S(=O)(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCCC3)c2)cc1 12557181 OLKYECHWLNTTHI-UHFFFAOYSA-N 468.597 3.459 0 40 JGAB Cc1ccc(-n2c(SC[C@@H]3CN(Cc4ccccc4)CCO3)nnc2N2CCOCC2)cc1 12562366 JQNLLUPIGFFJLQ-QHCPKHFHSA-N 465.623 3.405 0 40 JGAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(Cc2ccncc2)CC1 12564410 LPKHMURQJCPXRH-UHFFFAOYSA-N 471.590 3.161 0 40 JGAB CCCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(Cl)cc1Cl)c(=O)n2CCC 12627388 NVHBMQYTEQOVAX-OAHLLOKOSA-N 469.369 3.317 0 40 JGAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12888310 PDJITWWWVZFOCM-QGZVFWFLSA-N 470.975 3.467 0 40 JGAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cs1 12892110 VEAQUXCUBFJKFA-OLMNPRSZSA-N 485.562 3.443 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)cc3C)CC2)cc1Br 12912622 NFTDVIGQQKNAFE-UHFFFAOYSA-N 499.427 3.290 0 40 JGAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13041132 HGYVFWHDSPWWKP-UHFFFAOYSA-N 497.614 3.132 0 40 JGAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 13769468 LLZVJEPPGQBFQE-WZYRSQIMSA-N 454.461 3.343 0 40 JGAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14160384 AAELXFZAZHKLGH-FQEVSTJZSA-N 466.515 3.147 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C1=O 15497142 HZEDUKRAJUVEHU-VWLOTQADSA-N 492.557 3.014 0 40 JGAB C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCCN1CCOCC1 19894392 PFPSRLROKVEJIU-HNNXBMFYSA-N 454.518 3.482 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008592 AEDNOEQJWPLIRJ-XMMPIXPASA-N 482.602 3.261 0 40 JGAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1OC 20022034 CIGZDCKWGUNTFZ-SFHVURJKSA-N 476.595 3.443 0 40 JGAB COc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1 20237058 RECZAZUGBUHDAU-UHFFFAOYSA-N 458.989 3.032 0 40 JGAB C[C@@]1(CCc2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCc3sccc3C2)C1=O 22080757 PVWNBBZNMNQOID-QFIPXVFZSA-N 463.506 3.178 0 40 JGAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 22230083 BQKAKLVVXQSIQJ-OAQYLSRUSA-N 478.014 3.159 0 40 JGAB COc1ccc(-c2noc(CNC(=O)COc3ccc(I)cc3)n2)cc1 22257864 MJBKBWGXYCVIII-UHFFFAOYSA-N 465.247 3.045 0 40 JGAB COc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 22429666 YPAXDCNTUKDRGA-UHFFFAOYSA-N 476.558 3.393 0 40 JGAB O[C@H](COC[C@@H]1COc2ccccc2O1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 22573365 MBOPIIDHRNHUDB-VQTJNVASSA-N 452.473 3.045 0 40 JGAB Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2c(=O)n1-c1ccc(F)cc1 23143868 BJXWYVSEDJWAJB-UHFFFAOYSA-N 480.521 3.336 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2 29788828 KQURYGFMNFOJBP-XJKSGUPXSA-N 497.664 3.078 0 40 JGAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@@H]1COc3ccccc3O1)n2CC 29826541 WXSJMJVFHKTNRS-MRXNPFEDSA-N 455.536 3.281 0 40 JGAB Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32615955 ZGKMHTSOCCXVHT-INIZCTEOSA-N 467.576 3.153 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cccc(C)c3C)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640314 BVHFBMFIZPVABG-SFTDATJTSA-N 471.604 3.220 0 40 JGAB COCCn1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCC3 32691756 OHWJBUXOEMNDOM-SFHVURJKSA-N 486.663 3.104 0 40 JGAB COc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C)no4)c(=O)c32)cc1OC 33281101 GFANDRUTWRUSHJ-UHFFFAOYSA-N 488.504 3.055 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2nnc(SCC(=O)Nc3cc(C)on3)s2)CC1)c1ccccc1 35597089 UCFXNGRJVVLCIX-QGZVFWFLSA-N 486.623 3.408 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)sc2c1CC[C@@H](C)C2 37215197 KKPDFCXGPDXGIU-MLBPVHCZSA-N 494.635 3.374 0 40 JGAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCOc2ccccc2OC)c2ccccc12 39556838 OTFUOGWDLZIQHL-ZHZULCJRSA-N 479.558 3.302 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 49006641 ZSABGNZWIYDQNX-UHFFFAOYSA-N 456.462 3.169 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O 57486052 ZXZABGLXVBHKKN-UHFFFAOYSA-N 454.321 3.421 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67689578 UIELCGQKGMFHDH-RUZDIDTESA-N 494.592 3.006 0 40 JGAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cc(Br)ccc1Sc1nnnn1C 69978830 KLHYIKSYBKQGGA-QFYYESIMSA-N 462.329 3.291 0 40 JGAB CCC[C@H]1[C@@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C(=O)[C@H]2ON1c1ccccc1 101075309 BZRJBFDWPMQDDN-SZMVWBNQSA-N 486.546 3.498 0 40 JGAB Cc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c(Cl)c1 101165763 SJLMYTSULCVSJZ-DLBZAZTESA-N 476.718 3.343 0 40 JGAB COc1ccc(C(=O)COC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102076380 WUQUQSGNUXVSOO-LQCNHDFWSA-N 451.519 3.035 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781393 RXNPHOAZAWDCAY-GOSISDBHSA-N 480.030 3.045 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223633993 CYHDMOPZALLABC-SFHVURJKSA-N 495.592 3.373 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225409120 IPLNVSOVBAHJJY-OALUTQOASA-N 479.577 3.403 0 40 JGAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225448597 MBMHNKIQBZZNRU-JOCHJYFZSA-N 494.057 3.337 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)COc3ccc(C)c(C)c3)s2)cc1 225601811 KXKZDNWKUCBYKS-MRXNPFEDSA-N 460.581 3.461 0 40 JGAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](CC)c3ccc(S(C)(=O)=O)cc3)ccc21 225734060 HQJDWOIITUTNCS-QGZVFWFLSA-N 468.622 3.306 0 40 JGAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 408595326 HGBHUXGGTMBARK-AWEZNQCLSA-N 457.531 3.493 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C(=O)O)c3cccnc3)cc2)c1C 585120904 VLJPHWCEOLPLQB-JOCHJYFZSA-N 481.574 3.349 0 40 JGAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN3CCCC3)CCO2)C1=O 643556565 NAAAFYLIEIPXNK-MHZLTWQESA-N 471.642 3.114 0 40 JGAB CS(=O)(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2ccncc2)Cc2ccccc21 643566750 JKTKXUMSBJNOBB-UHFFFAOYSA-N 478.618 3.396 0 40 JGAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)O)nnc23)C[C@@H](C)CC4)cc1 2298596 XWEJXVCILCUKQV-NSHDSACASA-N 456.549 3.405 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 8824421 WZVIOZMRVWNERS-RNXZQOMOSA-N 461.580 3.038 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2SC)cc1S(=O)(=O)N1CCCC1 8881591 YPHMBGHNWCBQPW-HNNXBMFYSA-N 478.592 3.386 0 40 JGAB CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1N1CCOCC1 9429040 ZUBPINKYZBINRM-KRWDZBQOSA-N 463.991 3.102 0 40 JGAB CCOC(=O)CNC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1 9509052 ZRIWRVYJYCXTRT-UHFFFAOYSA-N 480.974 3.426 0 40 JGAB O=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)Nc1cc(C(F)(F)F)ccc1Cl 9517777 BIYKPPWPJJPFMB-UHFFFAOYSA-N 466.782 3.427 0 40 JGAB COC(=O)c1sc(S(=O)(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)c(C(=O)OC)c1C 9641762 IURBXCXLGZXGIJ-OAHLLOKOSA-N 483.564 3.173 0 40 JGAB O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9671262 CQBSWQTZGHGHRD-UHFFFAOYSA-N 479.496 3.431 0 40 JGAB COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 9722604 PPOMNWIYRPEYPQ-UHFFFAOYSA-N 479.580 3.450 0 40 JGAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NCc1ccco1 9798447 ZQGKFPCNBVYIOD-HNNXBMFYSA-N 476.580 3.301 0 40 JGAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccccc1Cl 9983576 XNPZCDINMPPTQG-GFCCVEGCSA-N 466.943 3.441 0 40 JGAB CC(C)C[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)c2ccccc2C1=O 10216604 ZWSDZFPGGUHJPX-OAQYLSRUSA-N 491.544 3.303 0 40 JGAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)NC[C@@H]1CCCO1 10244010 CRBNLAQIAMPZHG-AWEZNQCLSA-N 452.511 3.393 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c1 12108276 VGIMNUORNADQDI-PKOBYXMFSA-N 489.642 3.434 0 40 JGAB O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)Nc1cccc(I)c1 12644465 HGFZGJWSTYDBOY-UHFFFAOYSA-N 469.367 3.391 0 40 JGAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)c(C)c1 12755339 OKMSPDFDMRADJO-UHFFFAOYSA-N 453.496 3.006 0 40 JGAB Cc1cc(C)cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 13040361 JQOALOHZPZMQFD-UHFFFAOYSA-N 455.502 3.267 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 13059860 GTMWLJXHPXTKRQ-LJQANCHMSA-N 457.596 3.221 0 40 JGAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1 13121429 RUSFXHXVHGKIMJ-UHFFFAOYSA-N 491.660 3.358 0 40 JGAB CN(CC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 13149642 SCGYFBXIAMGPJE-UHFFFAOYSA-N 463.968 3.427 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500531 HQPXPKLPGSKFRK-XMMPIXPASA-N 476.581 3.153 0 40 JGAB O=C(CN1CCOCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 13564946 GEXSHTBOLMCNGZ-UHFFFAOYSA-N 466.538 3.423 0 40 JGAB Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1C 19823389 PXAVOLRGUSFVSB-UHFFFAOYSA-N 468.623 3.337 0 40 JGAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NCCCO)cc2)cc1 19938086 VBAFNKSOQKNOEV-UHFFFAOYSA-N 468.575 3.268 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898422 UHIFIZBHNGISPM-UHFFFAOYSA-N 481.574 3.390 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 21320702 IEIZYJNDCBIOJM-NZQKXSOJSA-N 494.683 3.100 0 40 JGAB O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 22618384 PRAVOMGAEJCAJD-LJQANCHMSA-N 462.531 3.464 0 40 JGAB CS(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1 22997298 DHBROVDCGIYCJV-UHFFFAOYSA-N 459.593 3.069 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 23567518 WMJCXNSMDYGNRJ-SFHVURJKSA-N 499.995 3.496 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)CC1 24499012 XXRXXYVYFXLMJW-UHFFFAOYSA-N 490.573 3.482 0 40 JGAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 25061932 OHWRXMPEYIFOGK-LXGFQCHUSA-N 466.047 3.120 0 40 JGAB COc1cc(CN/C(C)=C2\C(=O)NC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc(OC)c1OC 25178989 AMSVHBDXBBRMCE-LDADJPATSA-N 493.438 3.378 0 40 JGAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 28631957 HYGOPRZHCXFGIQ-VWLOTQADSA-N 462.594 3.408 0 40 JGAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2cc(=O)n3ccccc3n2)cc1OC 32747347 ZHSLDGRACANLHO-UHFFFAOYSA-N 451.479 3.197 0 40 JGAB O=C(CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 35362492 FRKNRVIHAJWAGO-HSZRJFAPSA-N 474.605 3.385 0 40 JGAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2ccc(OC)cc2OC)NC(=O)N[C@H]1c1ccco1 36437921 KGPIRJXWDCKIPX-GCJKJVERSA-N 455.511 3.305 0 40 JGAB COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccnc(Cl)c2)cc1 67896703 DHQAJDHILINNFZ-HYBUGGRVSA-N 481.936 3.457 0 40 JGAB biogenic,in-vitro O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 72274762 KBCBWAAVVZMKTJ-VQTJNVASSA-N 458.518 3.135 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCCCc5ccccc5)CC4)c3CO2)cc1 97943753 FNDFGYPCCFAEGJ-VWLOTQADSA-N 487.604 3.459 0 40 JGAB COCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100872886 HXWREXXNWPNVBV-BZZOAKBMSA-N 467.572 3.405 0 40 JGAB O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CN(Cc1ccco1)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O 101164738 VMTOLTXHEHDERM-QGFMHUBQSA-N 492.359 3.032 0 40 JGAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)N[C@@H]1CCCC[C@@H]1C 104726163 AUGUZDCOBQMQQG-RLFYNMQTSA-N 456.992 3.365 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222527924 AAPZFUOLVBWQAG-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222578502 QPBVNGVFIPGFIR-QGZVFWFLSA-N 496.029 3.058 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N(CC)CC)cc3)cc2)CC1 222747805 HSUHAANNTIDDJX-UHFFFAOYSA-N 474.579 3.329 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224369107 KPAQGAAGJMQXTO-FQEVSTJZSA-N 498.020 3.497 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1 225709005 PHNZFTQFMXTCKW-UHFFFAOYSA-N 464.521 3.018 0 40 JGAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)c2)n1 226052059 XVTDXLUEWWNZAB-UHFFFAOYSA-N 454.552 3.003 0 40 JGAB O=C(C[C@H]1CN(C(=O)COc2ccc(F)cc2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257267823 MIXFXMKIHURSHF-MBSDFSHPSA-N 490.959 3.403 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1 260740107 LKGITFFCALYBQK-NRFANRHFSA-N 499.633 3.208 0 40 JGAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261011347 ULNSYBWGHZQIAY-AVRDEDQJSA-N 477.602 3.314 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(F)c(Cl)c1 408616651 HJDNVNLFOOBKGS-UHFFFAOYSA-N 490.944 3.209 0 40 JGAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 408630157 OLRMHFGWEMVTLX-IBGZPJMESA-N 480.590 3.422 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 409127226 PGOCFUQMLOYHGB-UHFFFAOYSA-N 456.973 3.472 0 40 JGAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)cc1 409166684 FFXPNBYIKBFZLZ-ROUUACIJSA-N 481.622 3.431 0 40 JGAB Cc1ccc(N([C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1 409411619 XZOKBYGUIZMMOP-SFHVURJKSA-N 450.004 3.460 0 40 JGAB O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1)c1cncs1 585262176 IMUNVPXIPDXAJA-SCPDWHHUSA-N 453.539 3.020 0 40 JGAB O=C1CN2CCN(C(=O)c3ccncc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594768 WWIFIBKSDFIVAW-LJQANCHMSA-N 464.472 3.184 0 40 JGAB CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(I)c1OCC(=O)OC 679148 SWGKWZVUTYUOPI-JYRVWZFOSA-N 497.241 3.179 0 40 JGAB CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)NCc4ccc(C(=O)O)cc4)cc3C2=O)c1 1436943 JVQSVFDGPJSDMU-UHFFFAOYSA-N 458.426 3.041 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2276826 LCOLREGGAXYJLO-CVGPFBNFSA-N 490.581 3.318 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1 2725756 CLIVZAFILBTMAA-UHFFFAOYSA-N 458.565 3.336 0 40 JGAB CCCCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2c1=O 3292579 CJWHAUGTABPTET-UHFFFAOYSA-N 498.605 3.250 0 40 JGAB CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O 8878334 YDBSSKJJBVKTAB-UHMOLFJZSA-N 460.575 3.210 0 40 JGAB biogenic Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)C2=O)cc1 9125792 UZUOYUSWTMKCNT-NRFANRHFSA-N 472.427 3.000 0 40 JGAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9170972 OVWFTASPIDIPQX-UHFFFAOYSA-N 484.512 3.258 0 40 JGAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9252815 IJPUSYDYBQGEQE-LJQANCHMSA-N 463.625 3.152 0 40 JGAB O=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9338781 VBJOQFBMRUEJHS-UHFFFAOYSA-N 461.609 3.039 0 40 JGAB O=C(CSc1nnc2[nH]c3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9561932 DADSDYZVJKTGLX-UHFFFAOYSA-N 470.580 3.116 0 40 JGAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 9562347 YEKPNZQCFRBFGN-UHFFFAOYSA-N 484.905 3.181 0 40 JGAB COc1ccc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)c2ccccc2)cc1 9578931 CWBQXHBOVFPHSJ-VWLOTQADSA-N 466.559 3.472 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3nc4ccccc4n3C)cc2)cc1 9592821 CYVYNOOXJUWRGR-UHFFFAOYSA-N 478.574 3.402 0 40 JGAB CC(C)[C@H](C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9612871 SDUYUZBZYRTTOJ-HGZMWJMZSA-N 456.564 3.155 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)c(C)c1 9614921 JMXNLCDCOXNMEN-UHFFFAOYSA-N 453.524 3.042 0 40 JGAB CCOCCCNC(=O)NC(=O)COc1c(Br)cc(Br)c2cccnc12 9666078 DIDCKPKLAGSXOA-UHFFFAOYSA-N 489.164 3.391 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1C 9690548 WQWUADGABZKZQL-UHFFFAOYSA-N 493.670 3.400 0 40 JGAB CCCCn1c(N)c(N(C(=O)CN2CCCSc3ccccc32)C2CCCC2)c(=O)[nH]c1=O 9737492 QAMWFJJQEGQUDD-UHFFFAOYSA-N 471.627 3.197 0 40 JGAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC)cc3OC)nc1=O)CCC2 9746045 VKSFXQCJUPDIGY-UHFFFAOYSA-N 474.627 3.212 0 40 JGAB CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 9884674 RKKPVOBPMHUSPJ-UHFFFAOYSA-N 486.512 3.406 0 40 JGAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NCc1ccccc1 10059046 RONJCLFMJZDDOW-UHFFFAOYSA-N 464.378 3.460 0 40 JGAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10076934 XYVDCJFIRGPPBR-UHFFFAOYSA-N 495.026 3.292 0 40 JGAB COCCn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(-c4ccccc4)cn23)n(C)c1=O 10102042 QPOQNTCRXAQUQJ-UHFFFAOYSA-N 483.450 3.471 0 40 JGAB CCOC(=O)c1sc(NC(=O)CSc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nc1C 10435142 IAIYTEKZRAOZFE-UHFFFAOYSA-N 466.566 3.168 0 40 JGAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc(O)c1C 11854981 IUGMPIKJQMDIQR-UHFFFAOYSA-N 498.590 3.216 0 40 JGAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)cc2)C1=O 11905042 KDMMGIDLBIBFHP-JTQLQIEISA-N 482.889 3.472 0 40 JGAB CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc(C)ccc21 12346146 PQPKSXLZTBVHER-CWJYSFMFSA-N 459.593 3.320 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498183 QPSDGQWNXJKTCR-NBCVKUGOSA-N 494.544 3.068 0 40 JGAB NC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)c2ccccc2O1 12507044 RJWFZKABWZKJDT-YYVWFHOOSA-N 454.486 3.206 0 40 JGAB Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 12555832 UIOXWBSGHIKIMW-UHFFFAOYSA-N 478.592 3.376 0 40 JGAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 12688845 GQPIZUQRHDMLNW-DEOSSOPVSA-N 491.613 3.069 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)C1 13119947 RMLGDSZHNGEEOU-OYRHEFFESA-N 455.624 3.311 0 40 JGAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501887 KDCAKQHEVLXGGA-QFIPXVFZSA-N 484.578 3.296 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 13669773 PPPCUAOYNARPIL-UHFFFAOYSA-N 454.932 3.238 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 14066989 BQBKZQVVFUPTFC-UHFFFAOYSA-N 455.363 3.272 0 40 JGAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(N4CCCC4=O)cc3)nc2c1 14232930 IBHNXNNZUNCROE-UHFFFAOYSA-N 459.549 3.479 0 40 JGAB O=c1[nH]c2ccccc2n1CCCN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 14241544 BVGNXFQMPREYHE-UHFFFAOYSA-N 469.394 3.033 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1 14756132 YHMLWPFWBTYRNA-UHFFFAOYSA-N 463.515 3.267 0 40 JGAB COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 15175635 VEECPKGJQMXNKC-QPJJXVBHSA-N 468.506 3.332 0 40 JGAB O=C(CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1F 15554457 LLDXHFJOHIZQET-UHFFFAOYSA-N 453.848 3.364 0 40 JGAB CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1 15940671 RRUNJQQELCUULW-UHFFFAOYSA-N 453.446 3.165 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20213952 LHRWTINJAJJKMC-QFIPXVFZSA-N 454.958 3.333 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 21010340 NRYKURHVOHHWIT-GFCCVEGCSA-N 471.910 3.333 0 40 JGAB CCCCN1C(=O)C[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(OC)cc1 21500534 VSELKGOPJKWOFQ-GGAORHGYSA-N 464.518 3.224 0 40 JGAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc(Cl)c1 22909238 JKPPLTISCBEXPH-UHFFFAOYSA-N 477.030 3.229 0 40 JGAB COc1ccc(CN2CCN(CC(=O)NCCCSc3ccccc3)CC2)c(OC)c1OC 22934179 HVDFYGWDEYJAJN-UHFFFAOYSA-N 473.639 3.129 0 40 JGAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 23873144 XOLQCLDSGKQKAS-UHFFFAOYSA-N 479.002 3.012 0 40 JGAB CSc1cccc(N2C[C@H](C(=O)OCCCCN3C(=O)c4ccccc4C3=O)CC2=O)c1 23949967 DMTSLRZKCYBZQU-MRXNPFEDSA-N 452.532 3.381 0 40 JGAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc3ccccc3c2=O)cc1OC 23968567 IZNZDIWWMRNTRZ-LJQANCHMSA-N 475.530 3.248 0 40 JGAB COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 24363042 GWPHWTHSPWVOTA-UHFFFAOYSA-N 483.333 3.307 0 40 JGAB CN(C)C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 24767762 ZNDJYOBRPMVQSN-YADHBBJMSA-N 493.633 3.142 0 40 JGAB Cc1sc(-n2cccc2)c(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c1C 25157434 UDVKBQKKOCCZDI-UHFFFAOYSA-N 459.593 3.107 0 40 JGAB COc1ccc(C(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2ccc(OC)cc2)cc1 26295669 OQPHWOJWJGZXIC-UHFFFAOYSA-N 473.573 3.367 0 40 JGAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1)C12CC3CC(CC(C3)C1)C2 28632022 DTZFANCPRLJWAN-QRSMGILCSA-N 462.660 3.240 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)n1 30873865 BQVHDJJKRXHUHF-UHFFFAOYSA-N 479.562 3.269 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H](NS(=O)(=O)c3ccccc3)C(C)C)n2)cc1 32719682 NHIOZJAMZUPHDQ-OAQYLSRUSA-N 486.619 3.388 0 40 JGAB O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 32720501 PWHGGMMKUIUQDB-UHFFFAOYSA-N 473.455 3.015 0 40 JGAB C[C@H]1CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)C[C@@H](C)O1 32876781 NKYIEKAHZCBSAF-BBWFWOEESA-N 455.584 3.333 0 40 JGAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 32895241 ZPVVULSFULGBLH-UHFFFAOYSA-N 456.902 3.364 0 40 JGAB Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)cc1C 32945492 HDZAXYIHVFQMBL-LJQANCHMSA-N 488.606 3.127 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33653011 WFJLWBHFQHVIOL-HXUWFJFHSA-N 483.594 3.118 0 40 JGAB O=C(COC(=O)C1CCN(C(=O)NCc2ccco2)CC1)Nc1ccccc1Br 40127321 BYECIODNOTZKPK-UHFFFAOYSA-N 464.316 3.146 0 40 JGAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)ccc1OC)CC(=O)N2 40390617 JAALKUXNDMMJES-KBPBESRZSA-N 459.934 3.265 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc(OC)c1 57489753 CIBTUWOSOCHLKZ-UHFFFAOYSA-N 451.504 3.178 0 40 JGAB COc1ccc(CC(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3)cc2)cc1 67896407 IQCLLLMPKJPIPV-SHQCIBLASA-N 460.530 3.337 0 40 JGAB biogenic,in-vitro CCc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1 71772528 QXNFKELGDVLQTN-QGZVFWFLSA-N 468.579 3.161 0 40 JGAB O=C(CN1CCN(Cc2nc(O)c3sc(-c4ccc(Cl)cc4)cc3n2)CC1)N1CCCC1 96301135 NLUXQTLWUWILBJ-UHFFFAOYSA-N 472.014 3.457 0 40 JGAB CCS(=O)(=O)[C@@](Cl)(I)[C@@H](O)c1ccc(Br)cc1 96520076 BVVXAMAQXRVZHI-UWVGGRQHSA-N 453.523 3.245 0 40 JGAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1)c1c[nH]c(=O)[nH]c1=O 96840126 ZTVISFMHURTIPJ-BYUXIZHISA-N 484.512 3.043 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccc(C)c5)CC4)c3CO2)cc1 97943780 RUYDOUKTMXFGGP-XMMPIXPASA-N 473.577 3.335 0 40 JGAB CSCC[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 101795005 HGFCVZIOCFGXKA-YESZJQIVSA-N 452.960 3.119 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)s1 138578931 NIPPDKZOXAEABA-UHFFFAOYSA-N 490.419 3.461 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222667574 GHRZWUUAGGVSII-AWEZNQCLSA-N 477.489 3.281 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 223106582 HVXBFXQLXKXGNB-FQEVSTJZSA-N 487.666 3.390 0 40 JGAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1CCCN1CCOCC1 223220678 YRAYMVBVFZSQPQ-JWQCQUIFSA-N 484.714 3.146 0 40 JGAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1Cl 224192630 FPFZQVQJWSKUML-MRXNPFEDSA-N 454.951 3.383 0 40 JGAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224200848 VFDDXPWIZNTDDE-FQEVSTJZSA-N 499.633 3.109 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224381153 DPGILKOEMWCTBW-JOCHJYFZSA-N 495.592 3.455 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224397889 GGSLWXZCCBJBFN-XPWALMASSA-N 483.584 3.333 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224622670 BHYWAVOKYXHILV-KRWDZBQOSA-N 466.003 3.048 0 40 JGAB CC[C@@H](Sc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH]1)C(=O)O 224976895 XLOWVBGKGQVUIS-CQSZACIVSA-N 489.417 3.091 0 40 JGAB Cc1cccc(N2CCN(C(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)c1C 225743141 KNWASONXNIKMIM-KRWDZBQOSA-N 451.539 3.085 0 40 JGAB COc1ccccc1C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1 257230544 GCTXBGURUFJDGX-UHFFFAOYSA-N 470.541 3.385 0 40 JGAB CC1(C(=O)N2CCOC[C@H](Cc3nccn4cccc34)C2)CCN(C(=O)Cc2ccccc2)CC1 257248857 JFNBNXJASWOCOF-HSZRJFAPSA-N 474.605 3.223 0 40 JGAB CC[C@@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1 260805425 CTXSQIUSVWNHAC-HNAYVOBHSA-N 450.557 3.134 0 40 JGAB CCS(=O)(=O)N(C)c1cccc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1 260828268 NKHCSFTZZLEHNA-XMMPIXPASA-N 493.585 3.197 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1cccc(Br)c1 408610504 RMIBOPQBPNIZAB-UHFFFAOYSA-N 494.411 3.480 0 40 JGAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408659037 LSPAAYHMPPTNDZ-YMKFXDTLSA-N 497.773 3.312 0 40 JGAB NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Br)c1 409002223 MKQRLJWHAUVFEQ-HNNXBMFYSA-N 454.708 3.211 0 40 JGAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409357569 JCQSHRXXWVKIPP-UHFFFAOYSA-N 467.595 3.327 0 40 JGAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 409376151 VFBADOYJRBPBBM-MRXNPFEDSA-N 475.427 3.298 0 40 JGAB COc1ccc(-c2cc(C(=O)N3CC[C@H](O)[C@@H](Oc4cccc(OC)c4)CC3)nn2C)cc1 585267801 FCBSASCQZMGYFW-ZEQRLZLVSA-N 451.523 3.149 0 40 JGAB CC(=O)N1CCCN(C)CCN(C(=O)CCCc2nc(-c3ccco3)no2)Cc2ccccc21 643553891 GGYYXVAPPZOXRV-UHFFFAOYSA-N 465.554 3.370 0 40 JGAB Cc1ccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cn1 643579148 UUQRPKKRURVALP-UHFFFAOYSA-N 451.567 3.310 0 40 JGAB COc1ccc(CCN(Cc2ccccc2)C(=O)N[C@@H]2CCC[C@H]2CNS(C)(=O)=O)cc1 1681716044 QMMGZMOFVJOBKS-JTHBVZDNSA-N 459.612 3.167 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3F)cc2c1 918140 GFRLXBVQWZFFFP-UHFFFAOYSA-N 453.495 3.462 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(C(=O)N3CCc4ccccc43)cc2)cc1OC 1324873 SVIHGJWXVIGFKB-UHFFFAOYSA-N 466.559 3.428 0 40 JGAB O=C(NC1CCCCC1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4Cl)c3[nH]2)C1 1334810 JWMZGARGSJIOHI-MRXNPFEDSA-N 469.977 3.438 0 40 JGAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2186799 INRYBFWJIZNVMJ-NYYWCZLTSA-N 474.589 3.479 0 40 JGAB CCOC(=O)c1c(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)sc2c1CC(C)(C)OC2 2323512 IYHRRKHOZSYZSA-UHFFFAOYSA-N 466.581 3.002 0 40 JGAB COc1ccc(Br)cc1/C=c1/sc2nc(-c3ccc(OC)c(OC)c3)nn2c1=O 2365857 QATUHOBLEUSAGT-LICLKQGHSA-N 474.336 3.154 0 40 JGAB Cc1cccc(CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Cc3cccc(C)c3)cc2)c1 2729376 LIVXERFRYSQPJR-UHFFFAOYSA-N 450.560 3.210 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)Nc1ccc2ccccc2c1 3360373 FVMCRMONEPRCPP-UHFFFAOYSA-N 466.437 3.476 0 40 JGAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@@](C)(CCC(C)C)C1=O 3385810 YHJCAHVCKJMSSP-SFHVURJKSA-N 457.312 3.285 0 40 JGAB O=C(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1 3770992 DEBOYRADBGSNRF-UHFFFAOYSA-N 487.262 3.165 0 40 JGAB CCOC(=O)Cn1nnc2c(sc3nc(C)c(C(=O)OCC)c(-c4ccc(OC)cc4)c32)c1=O 8386894 YBUXZKXRUDJMTR-UHFFFAOYSA-N 482.518 3.125 0 40 JGAB CCCCOc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1 8611412 DWVMMCWFEASEES-UHFFFAOYSA-N 469.629 3.481 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)C1 8710588 NVCZLWGMDGCARX-RTBURBONSA-N 457.596 3.442 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccccc1 8842880 SKCKCAGTTOBMDE-IDQDRXHYSA-N 482.945 3.180 0 40 JGAB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263681 QLKGXPDYSOOCMA-UHFFFAOYSA-N 493.467 3.475 0 40 JGAB Nn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1 9452500 BRKZMWCZUPFTFM-UHFFFAOYSA-N 489.334 3.076 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)N(C)C)cc1 9613073 SLEZRUPRYHGPTI-IECBHUPTSA-N 473.639 3.395 0 40 JGAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O 9646078 ALIAZDZESUCLHW-AREMUKBSSA-N 466.501 3.436 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nncn3C)cc1)O[C@H](C)C2 9725771 MNFBAJYERZVCFL-OAHLLOKOSA-N 481.578 3.198 0 40 JGAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9743805 SSXPLGUDQNKZLR-QHCPKHFHSA-N 461.587 3.442 0 40 JGAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1 9905895 FAQQUOOZVBJSGY-UHFFFAOYSA-N 465.579 3.065 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2 10021565 GYGPGJKNQJZEIT-CYBMUJFWSA-N 450.582 3.227 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(C(=O)c4ccccc4)CC3)nc3ccccc32)cc1 10217437 ZCLSYNQKPWOAFW-UHFFFAOYSA-N 496.567 3.312 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CC2)cc1 11744619 IXYNGSBZXREVBN-UHFFFAOYSA-N 471.579 3.170 0 40 JGAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c12 11867009 QBVWBLAHPAITMF-CCLHPLFOSA-N 484.593 3.093 0 40 JGAB COC[C@H](C)n1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nc2ccccc2c1=O 12002638 ABURTZRBCVQCLH-HNNXBMFYSA-N 466.563 3.227 0 40 JGAB CNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 12889748 VJTGXDXBNNIPFW-SDNWHVSQSA-N 451.552 3.232 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 12933354 UDMRURSVHUJSQE-UHFFFAOYSA-N 462.572 3.273 0 40 JGAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 12980332 ZYQLFMCHQYAWBI-UHFFFAOYSA-N 463.357 3.006 0 40 JGAB Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)nn2)c(C)c1C 13009429 ONRUUGRDCWNAAK-UHFFFAOYSA-N 468.627 3.396 0 40 JGAB Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)nn2)n1 13009511 RMARXMUPPJUWJO-UHFFFAOYSA-N 454.600 3.088 0 40 JGAB O=C(CN1CC=C(c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13096349 KZFAEFASWZEFEW-UHFFFAOYSA-N 475.614 3.462 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cn1cnc2sccc2c1=O 13110064 VXXSDQJHCRMTDJ-UHFFFAOYSA-N 460.581 3.050 0 40 JGAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C2=O 13116927 MBCILRJYEBGXEA-QYBDOPJKSA-N 462.550 3.098 0 40 JGAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)Nc1ccc2c(c1)CCC2 13117445 ZBTUXZSGCKXVSR-UHFFFAOYSA-N 463.969 3.135 0 40 JGAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)cc3N2)cc1 13387908 ONWNEDODHXKQRL-HKUYNNGSSA-N 451.493 3.304 0 40 JGAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507304 GTTUKOUHUPMCCU-QHCPKHFHSA-N 464.497 3.377 0 40 JGAB COc1cc2c(cc1OC)[C@@H](C)N(CC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 13576718 JWOOSINYDZBMCL-MRXNPFEDSA-N 450.539 3.059 0 40 JGAB CC(C)[C@H](NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCCO2 14185108 UAGHBCMNXYETBP-MHZLTWQESA-N 481.593 3.208 0 40 JGAB C[C@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc(-n2cncn2)cc1 14240927 DWQITJKQQZETIN-KRWDZBQOSA-N 497.602 3.410 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)CCCC4)CC2=O)cc1 14242535 HCEHYVQMSZOTGW-HNNXBMFYSA-N 476.624 3.044 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)cc1OC 16756114 GGVGDFMXDYHZJI-UHFFFAOYSA-N 478.372 3.478 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCC(C(N)=O)CC4)nc23)cc1 17306502 FZZJXQVBIXUQPU-UHFFFAOYSA-N 476.533 3.131 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20035672 NWBPNEVXRLRYGJ-IFMALSPDSA-N 474.623 3.253 0 40 JGAB CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1 20395204 IHBGGLQGSLONQR-UHFFFAOYSA-N 450.008 3.453 0 40 JGAB CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)/C=C/c2ccccc2)s1 20565393 YNFJSJOQGCQMIN-SDNWHVSQSA-N 458.565 3.409 0 40 JGAB biogenic C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N1CCCc2ccccc21 20982487 JPGLJBSLIJEMGR-SFHVURJKSA-N 485.606 3.062 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)[C@H]1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O 21986516 FAYBZSOZQDRROT-QMZRJTEUSA-N 497.588 3.231 0 40 JGAB C[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22335110 TYAQSDXZCFZRAO-LBPRGKRZSA-N 479.407 3.040 0 40 JGAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OC 22516135 MUWXVZFAMIMQET-UHFFFAOYSA-N 460.596 3.213 0 40 JGAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cc(=O)c4ccccc4o3)nc2c1 22998362 UQSUVMSDWRZKHG-UHFFFAOYSA-N 465.531 3.390 0 40 JGAB CCN1CCN(c2ccc(Cl)cc2NC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)CC1 23024836 WXHCLHYKIRTFCY-QGZVFWFLSA-N 456.974 3.482 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)c(C)c1 23385487 VAVYXEMYHRRFFI-UHFFFAOYSA-N 487.441 3.070 0 40 JGAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)NCc3cccc(OC)c3)nc2c1 23603986 ZZWUSALWLHLWTL-UHFFFAOYSA-N 469.563 3.256 0 40 JGAB COc1ccccc1NC(=O)Cc1nc(COC(=O)c2cnc3c(c2)c(C)nn3C)cs1 24197418 LIDJVEOSKKGUJV-UHFFFAOYSA-N 451.508 3.280 0 40 JGAB CN(C)C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 24767782 ZNDJYOBRPMVQSN-FGZHOGPDSA-N 493.633 3.142 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1cccnc1-n1cccn1 24792309 MEAYVGMRXORTMA-JOCHJYFZSA-N 463.563 3.040 0 40 JGAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)CC1 29616439 VJFPBBZFPOQHBZ-LPHOPBHVSA-N 464.035 3.422 0 40 JGAB CC1CCN(c2nnc(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)n2C2CC2)CC1 32876413 QDZXURTUVFQJMP-GOSISDBHSA-N 457.600 3.240 0 40 JGAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(-c3n[nH]c4c3CCC4)c2)c1OC 32933535 DCTXMMZNKACWMF-MDZDMXLPSA-N 469.519 3.481 0 40 JGAB COc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(Cl)cc4)c3N)c(C)o2)c(OC)c1 33291611 WKEUSIKHLILVQE-UHFFFAOYSA-N 482.928 3.473 0 40 JGAB COc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccccc4OC)oc3C)c2N)c(OC)c1 33291819 JFJLOIMOHZZVOM-UHFFFAOYSA-N 464.482 3.150 0 40 JGAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 34849538 XEFAAALIOMVROM-UHFFFAOYSA-N 456.930 3.377 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)C2)C1 40149861 UVYJNFNPDUGYKH-SFTDATJTSA-N 491.654 3.092 0 40 JGAB COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCN(C(=O)C3CC3)CC2)o1 40488416 NQODSVQZOXEPOQ-UHFFFAOYSA-N 467.547 3.242 0 40 JGAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccccc1Cl 44837016 BNAOLKXQYHIEND-UHFFFAOYSA-N 462.819 3.347 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 59475263 KPUUJTOTSFSOEK-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1 65562825 VKDQANCKZMYOHU-UHFFFAOYSA-N 465.601 3.056 0 40 JGAB COc1cccc(-n2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2-c2ccncc2)c1 67261789 MKQUCLUMABHGEP-UHFFFAOYSA-N 459.506 3.328 0 40 JGAB Cc1ccc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)c3ccccn3)[C@@H]4C2=O)c(C)c1 100443028 RQHOGDPJEYEWKI-BDNZQBKCSA-N 489.572 3.184 0 40 JGAB O=C(C1CCCC1)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCC5)C4)nn3c(O)c2C1 100492992 PRRZZGGQPLELBN-IBGZPJMESA-N 465.598 3.406 0 40 JGAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 103001043 KLXKNWUWHFSHTH-PMACEKPBSA-N 487.965 3.421 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)N1CCOCC1 214272939 OWIZYXGNUQVFKZ-DEDYPNTBSA-N 456.495 3.300 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 222641731 HSIXLDMGLFBDCX-GOSISDBHSA-N 484.574 3.439 0 40 JGAB C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)OCCO2 222684461 AFBDWNIKQXNRLD-XDHUDOTRSA-N 480.542 3.292 0 40 JGAB COc1ccc(N(CCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 223006746 JJILYYLGHKLVEY-UHFFFAOYSA-N 475.611 3.353 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1N1C(=O)CCC1=O 223774823 XAEIZJRMLKWILS-UHFFFAOYSA-N 485.562 3.212 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224034168 NVOLVHWQWFPWQI-CQSZACIVSA-N 485.400 3.418 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1N1C(=O)CCC1=O 225180492 GJEZQRPDNLTQKL-UHFFFAOYSA-N 475.548 3.107 0 40 JGAB CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 225197482 ZVLVDNVWHCAFEU-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225533587 LZAYQJWLVYVHDM-KRWDZBQOSA-N 461.559 3.395 0 40 JGAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 226007446 UXAREXLTDQJZJW-UHFFFAOYSA-N 472.538 3.350 0 40 JGAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCC2(CC1)CO[C@H](Cc1ccccn1)C2 257334085 YELJMQCVLJGMIP-OAQYLSRUSA-N 453.558 3.298 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1C 260734249 HDKWOCQZMNMHCQ-XMMPIXPASA-N 466.559 3.319 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)N1CCOCC1 408592412 KGHJSGFCNLHPEH-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1 408703804 HJNOUVSJWKTJRK-UHFFFAOYSA-N 468.915 3.040 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OC(C)C 409123427 BTNSPXFQLPHVQG-MHWRWJLKSA-N 499.383 3.140 0 40 JGAB CC(C)Cn1c([C@@H]2CCCN2C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 524734992 XUYXIFSRZGSVJE-UNMCSNQZSA-N 459.550 3.497 0 40 JGAB CC[C@@H]1CCCCN1CCCNC(=O)CCCCCn1c(O)nc2cc(C(=O)OC)ccc2c1=O 575615661 ISZKSHNOCHUJQY-HXUWFJFHSA-N 486.613 3.220 0 40 JGAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCCn1cc(C)cn1 585282034 WRCDKGIGQXFUTK-NSOVKSMOSA-N 495.620 3.354 0 40 JGAB COc1cc(OC)cc(-c2noc(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1 1857523948 NZYTZRHHBAJPKN-UHFFFAOYSA-N 464.570 3.248 0 40 JGAB COc1ccc(N[C@H]2CSC3(C2)CN(S(=O)(=O)c2cc(OC)ccc2OC)C3)cc1 2056223789 AVYWJUOKDQHQBG-MRXNPFEDSA-N 450.582 3.073 0 40 JGAB CCc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2095706 YDHPMDZMIZVLMH-DYXWJJEUSA-N 468.623 3.300 0 40 JGAB biogenic C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2411457 YYSQXSAOQGTZRQ-UKRRQHHQSA-N 497.038 3.461 0 40 JGAB O=C(Nc1nc2c(s1)CCCC2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 3348545 VNYGOEUNVMCNOJ-UHFFFAOYSA-N 490.651 3.285 0 40 JGAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)N4CCCC4=O)n3N)c3ccccc3n2)cc1 3534551 UZGVOYUDFZJNEE-UHFFFAOYSA-N 458.547 3.424 0 40 JGAB Cc1ccccc1CSc1ncc(Cl)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1 8917484 KINLAUFNZVKIDO-UHFFFAOYSA-N 477.011 3.351 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1 8994853 CNULIJOKGSUUJR-QFIPXVFZSA-N 458.534 3.070 0 40 JGAB O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 9016692 IVJVDOCTWYORGS-UHFFFAOYSA-N 490.322 3.282 0 40 JGAB CCOc1ccc([C@@H]2C/C(=C3\C(=O)NC(=O)N(CCC4=CCCCC4)C3=O)NN2C(C)=O)cc1 9129428 RKEVMSMBJNDLQD-AGGMBTAESA-N 466.538 3.106 0 40 JGAB CCOc1ccc(CCNC(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1OCC 9633523 POHMVTMPZGGYNL-UHFFFAOYSA-N 499.589 3.026 0 40 JGAB CCn1c(SCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1cccs1 9703903 VJKDQUOJPIVOMD-UHFFFAOYSA-N 455.565 3.298 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1 9789102 DCQOPJLIWIDRKA-UHFFFAOYSA-N 456.520 3.156 0 40 JGAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccc(OC(F)(F)F)cc1 9827594 PLSYCAFTCHIWOW-UHFFFAOYSA-N 472.489 3.064 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1ccc(C)cc12 9925794 ZYOPUDNHOCPRTB-DEOSSOPVSA-N 466.563 3.484 0 40 JGAB Cc1cccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973653 LDNLKOOSKIGGPU-UHFFFAOYSA-N 456.499 3.180 0 40 JGAB CCOC(=O)Nc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 10119378 HZQOCUBYRJDHSC-UHFFFAOYSA-N 493.607 3.181 0 40 JGAB O=C(COC(=O)c1cc(Cl)c2c(c1)OCCO2)Nc1cc2c(cc1Br)OCCO2 10686384 YTBMVUGCFYDDNZ-UHFFFAOYSA-N 484.686 3.440 0 40 JGAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCN(c3ncccn3)CC2)cc1OC 11430665 VVQFIOBBDWKIMJ-UHFFFAOYSA-N 470.533 3.309 0 40 JGAB Cc1c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 11865596 HWYJSLWGTJWCQX-RUZDIDTESA-N 490.512 3.399 0 40 JGAB biogenic Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(O)c2)cc1 12479629 KGTOXJHCICIBTN-NRFANRHFSA-N 495.605 3.389 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1CCN(c2ccccc2O)CC1 12556144 WIJZCKMRNZSDKI-UHFFFAOYSA-N 484.906 3.284 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)C(=O)NCc1ccc2c(c1)OCO2)c1cccnc1 12641650 PVYJHVKHGOZXCQ-OAQYLSRUSA-N 494.573 3.177 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccco1 12689794 LIGQFXUQSIPEHI-UHFFFAOYSA-N 461.569 3.073 0 40 JGAB C[C@H](NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(Cl)cc1 12778658 VDEHETLIKOSXHF-HNNXBMFYSA-N 477.970 3.300 0 40 JGAB CN(C)Cc1ccccc1CNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12882526 BZIBJTYMIUJAGI-UHFFFAOYSA-N 456.395 3.426 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 12903985 GMOWUDHKEBEHRW-UHFFFAOYSA-N 462.515 3.145 0 40 JGAB O=C(N[C@H]1CCSc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12909561 WFYKBGWEPCBKBX-KRWDZBQOSA-N 452.985 3.328 0 40 JGAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12981467 WQDLLPRMHPEWSD-CYBMUJFWSA-N 467.378 3.297 0 40 JGAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13028516 BRFYPMXJENIHSA-BWKNWUBXSA-N 461.566 3.239 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c1C 13041193 FCBNULCWWUCOJX-UHFFFAOYSA-N 465.482 3.357 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)ccc1OC(C)=O 13757559 OLIBWBFVZPYLHJ-YVLHZVERSA-N 472.320 3.062 0 40 JGAB COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc(OC)c1OC 14277213 OWHCQZCXUVUEKR-UHFFFAOYSA-N 479.002 3.244 0 40 JGAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 15747231 ZFTUIZZXNCCCIJ-YPNIWSFNSA-N 464.562 3.238 0 40 JGAB Cc1nc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1 16045700 YBWNIPSGTYXXGJ-QGZVFWFLSA-N 459.549 3.168 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COc1ccc(Cl)cc1Br 16810765 JWDTUNLTSIDHFM-JTQLQIEISA-N 459.749 3.107 0 40 JGAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn2)cc1C 16842299 QYMHEBVURPWWTK-UHFFFAOYSA-N 493.585 3.218 0 40 JGAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)NCc4ccccc4)c3N)n2)cc1 16954825 XHRIKYUYMFIEKG-UHFFFAOYSA-N 450.524 3.229 0 40 JGAB CCOc1ccc(-n2c(=S)[nH]c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)cc1 20756595 BXHGQLZTWMJVST-LJQANCHMSA-N 483.546 3.314 0 40 JGAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc4ccccc34)CC1)n2Cc1ccccc1F 22457674 YWFICLAGMOKLQN-UHFFFAOYSA-N 498.562 3.086 0 40 JGAB COc1ccc(F)cc1CN1CCN(CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1 22790288 SMZNSHNWANXECH-UHFFFAOYSA-N 451.546 3.393 0 40 JGAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(CC)cc3)c(=O)[nH]2)cc1 23118976 YFXFECRZYZVOQH-UHFFFAOYSA-N 473.576 3.295 0 40 JGAB COc1ccc(Cn2nnnc2Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1 23989436 OPPDBGOPOBOBAM-UHFFFAOYSA-N 483.623 3.335 0 40 JGAB O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 24563009 CUNKANOKMXMYOP-ISKFKSNPSA-N 482.581 3.417 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)c1 24686940 GDJUNWCUJZMQCU-AWEZNQCLSA-N 468.457 3.103 0 40 JGAB CCOc1cc2c(cc1NC(=O)CSc1nnc(COc3ccc(F)cc3)n1N)O[C@H](C)C2 29527973 PESLMLUSNPENNI-CYBMUJFWSA-N 473.530 3.163 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(CN2C(=O)CCC2=O)cc1 32738153 OVURWDYUTJCQFC-UHFFFAOYSA-N 485.496 3.247 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1cccc2c1O[C@H](C)[C@H]2C 32829360 OXYPMHICWRZCLZ-OAGGEKHMSA-N 460.552 3.314 0 40 JGAB CCc1c(C(N)=O)cnn1-c1ccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1 32916006 NPDSBFLWOSMYIG-UHFFFAOYSA-N 486.532 3.348 0 40 JGAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccc(F)c(Cl)c1 36685873 LPVFYPJPDFYQGM-UHFFFAOYSA-N 489.916 3.381 0 40 JGAB CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc2ccccc2c1 39985987 UKYWCGICVYOTRT-UHFFFAOYSA-N 486.546 3.293 0 40 JGAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H]3CCc4ccccc43)c2=O)c1 57426903 VRCHDBWHWVDEHM-HXUWFJFHSA-N 461.543 3.085 0 40 JGAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2nc3ccccc3s2)CC1 96923358 GJMBIKZGNKONDG-CQSZACIVSA-N 469.636 3.090 0 40 JGAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1OCC(=O)O 106711431 UORBKOQAJSKJPJ-BOPFTXTBSA-N 456.476 3.224 0 40 JGAB CCOc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1O 205857536 UMCMENBLGKVIHK-RIYZIHGNSA-N 455.330 3.212 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222686366 KVDUVYRDGRTVBU-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Br)cc1 222958482 DKYAOODGPYISII-UHFFFAOYSA-N 483.384 3.050 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223053783 VSFBOUDFRBWMNJ-OAQYLSRUSA-N 489.638 3.103 0 40 JGAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223072294 CFYZPDHIEANNMW-UHFFFAOYSA-N 473.580 3.430 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223108772 UJVNUBLGRVUGBP-HXUWFJFHSA-N 459.612 3.095 0 40 JGAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1C(=O)OC 223708391 KRDPUMIVUCYELA-FGZHOGPDSA-N 464.547 3.195 0 40 JGAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 223862861 DTRBIZGKSVIWLJ-IFXJQAMLSA-N 473.016 3.166 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224300627 DXNYJPVVXGLIJM-NRFANRHFSA-N 480.030 3.212 0 40 JGAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224606385 LNJJVESUDWICIX-QFIPXVFZSA-N 473.639 3.055 0 40 JGAB COc1ccc(OCCNC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)cc1 224727819 KWOQNKSHSQYFFG-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224985817 CGGLDFJSXRHACS-QZTJIDSGSA-N 480.030 3.438 0 40 JGAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1OC 225307856 KBKLLKOYZWKSSD-YADHBBJMSA-N 451.552 3.191 0 40 JGAB O=C(NCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225515115 HQCTWTBVROCYLG-MRXNPFEDSA-N 460.943 3.107 0 40 JGAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 225847214 HRXCQIJLYULJDR-AWEZNQCLSA-N 478.958 3.212 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 247703669 BRBRZCNNNUKVTD-NAVOZUGXSA-N 479.471 3.301 0 40 JGAB O=C(CN1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1)Nc1ccc2c(c1)OCCCO2 257288088 PSTBFZMWPNXXRE-QHCPKHFHSA-N 487.604 3.253 0 40 JGAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260778761 IRUAGHPVYNPSSE-OAQYLSRUSA-N 485.650 3.280 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 260893506 LTQZFWOCCIPBSC-PMACEKPBSA-N 489.638 3.102 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1C 408612737 YOHIFTPBBBKQJS-ZDUSSCGKSA-N 488.347 3.304 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)N1CCOCC1 408612806 YXFZUMPHCAKZPV-CQSZACIVSA-N 458.458 3.132 0 40 JGAB Cc1cc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408660987 NXSFSSCPCKIIIT-YJKZWKBDSA-N 491.382 3.295 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O 408663090 NNYBLUBBXIAKQM-HCBCDVMESA-N 498.535 3.211 0 40 JGAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCCn1ccnc1 585274483 YSEWOMAPVVOPFP-HHHXNRCGSA-N 481.593 3.312 0 40 JGAB O=C1CCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1 585281583 LQFYQNXTYIOLEM-AHWVRZQESA-N 489.012 3.108 0 40 JGAB CNC(=O)C12CCCCN(C(=O)CCC(F)(F)F)CCOc3ccccc3C(=O)N(CC1)CC2 643574345 RBRHDFHWHQTQHB-UHFFFAOYSA-N 483.531 3.389 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2ccc(C)nc2O)Cc2cc(F)c(F)cc21 643581459 SLYGVJYGQZTTIJ-UHFFFAOYSA-N 460.525 3.485 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N[C@@H]1COc2ccccc2C1 1676140075 DEXGRPGXLSYRBX-FQEVSTJZSA-N 455.511 3.429 0 40 JGAB COC1=NC(N)=C(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 701946 IYWYXEAPLCILFE-IRLDBZIGSA-N 482.583 3.273 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)ncn1 945108 SBBZVRUNSMZDTB-UHFFFAOYSA-N 463.313 3.301 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)N1CCOCC1 1335171 USSVODNFYFNXKG-UHFFFAOYSA-N 471.604 3.337 0 40 JGAB COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c(OC)c1 1376263 BBFBAIGYQKALIJ-VWLOTQADSA-N 489.532 3.090 0 40 JGAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(O)cc2)cc1OC 1442244 BMXXCXZNZMYNKQ-NRFANRHFSA-N 468.531 3.164 0 40 JGAB CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1cccs1 3221241 RAMJUZNZGBDDOO-UHFFFAOYSA-N 460.533 3.134 0 40 JGAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 3348017 KJBCNRZSDDKGBK-MRXNPFEDSA-N 476.510 3.237 0 40 JGAB Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c3ccccc3n2)cc1 3521276 CGTKWDVCJNACGB-GOSISDBHSA-N 452.532 3.013 0 40 JGAB CC(=O)[C@H]1[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 4436369 AYGNXWODYGPIQA-KVSKMBFKSA-N 450.442 3.411 0 40 JGAB Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 6088936 PFIIPLKABORUHK-UHFFFAOYSA-N 454.460 3.445 0 40 JGAB O=C(Cn1ncc(=O)c2ccccc21)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 8724388 BITATMMXBWESNP-UHFFFAOYSA-N 474.970 3.253 0 40 JGAB CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nnc1N1CCOCC1 9218533 YCHPYCMVZAWQRC-UHFFFAOYSA-N 466.567 3.118 0 40 JGAB COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]c1=S 9368575 STFNQGBUJSYCLQ-UHFFFAOYSA-N 487.607 3.043 0 40 JGAB Cc1ccc(C2=NN(C(=O)Cn3nc(C)c(S(=O)(=O)N(C)C)c3C)[C@H](c3ccco3)C2)cc1 9376864 DKPLTRBPDXHPPB-FQEVSTJZSA-N 469.567 3.030 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1(c3ccccc3)CCCC1)n2C 9477852 CBYHCBZUOUBZDY-UHFFFAOYSA-N 468.623 3.384 0 40 JGAB CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 9525921 QPEGHZAFIMHLJF-MRXNPFEDSA-N 471.941 3.313 0 40 JGAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)NC(=O)N[C@H]1c1ccc(Cl)cc1 9591576 JXHXAMJNVQMMGG-WLZSYKEISA-N 488.968 3.386 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 9664613 OMODFTCPYOATLQ-KRWDZBQOSA-N 477.011 3.292 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9868119 UQHNWMOVZBRVOB-INIZCTEOSA-N 461.540 3.184 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)sc(C(=O)N(C)C)c1C 9884407 FBFBZUKBFHYMHF-KRWDZBQOSA-N 465.355 3.001 0 40 JGAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 9974114 JGFLZTVUTVTXKB-UXHICEINSA-N 478.413 3.069 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)N1CCc2ccccc21 11666250 WPQMLCNDZYCHNB-UHFFFAOYSA-N 479.587 3.007 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1nccn1C(F)F 12540602 NMSNAXOTQMETSK-UHFFFAOYSA-N 463.462 3.395 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)NC1CC1 12553542 PGDDUUBYWLGFSW-UHFFFAOYSA-N 463.987 3.060 0 40 JGAB CNC(=O)NC(=O)[C@H](Sc1nnc(COc2ccccc2F)n1[C@@H](C)COC)c1ccccc1 12743164 ODXZRJRODUEBLG-MGPUTAFESA-N 487.557 3.493 0 40 JGAB C[C@@H](NC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)c1cccc(S(N)(=O)=O)c1 12888831 UZKIOPYKEKPDFA-GFCCVEGCSA-N 468.457 3.213 0 40 JGAB CCOC(=O)N1CCC(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)CC1 12925707 SMYNOZWRPPSYRC-UHFFFAOYSA-N 464.584 3.288 0 40 JGAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 13109588 BUAOERUDHBKVLN-MRXNPFEDSA-N 456.520 3.329 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)CCc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 13117262 GFXHVEXENNWSTE-UHFFFAOYSA-N 454.530 3.333 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)CC1 13670786 WURWJWZWVUURDH-UHFFFAOYSA-N 488.650 3.332 0 40 JGAB Cc1nc(-c2ccc(NC(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cs1 14228550 XPHMVHLVCHWSAU-UHFFFAOYSA-N 498.630 3.370 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 14829896 NXEJLAYADGDVNL-UHFFFAOYSA-N 473.570 3.491 0 40 JGAB CCOC(=O)c1c(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)sc(C)c1C 15673708 YQXMJWXIJJVHCZ-UHFFFAOYSA-N 453.567 3.105 0 40 JGAB CC(C)[C@@H]1Oc2ccccc2N(CC(=O)N(CCCN2CCOCC2)Cc2ccc(F)cc2)C1=O 19446107 QRCCDMGWLPZRNT-SANMLTNESA-N 483.584 3.327 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 20234653 MPIRZPMNDACXAF-UHFFFAOYSA-N 479.986 3.144 0 40 JGAB CCc1cccc(C)c1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22249292 VVXRFYMOLXDNMN-UHFFFAOYSA-N 452.960 3.249 0 40 JGAB Cc1cccc(-n2c(SCC(=O)N3CCc4sccc4C3)nnc2N2CCOCC2)c1 22317654 CRXKRVIOGDCHKY-UHFFFAOYSA-N 455.609 3.151 0 40 JGAB O=C(CN1CCN(Cc2cccc3ccccc23)CC1)Nc1ccc(CN2CCOCC2)cc1 22788669 PPRPKZSUKTYJRE-UHFFFAOYSA-N 458.606 3.428 0 40 JGAB COc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1S(=O)(=O)N1CCCC1 23881837 LLYPTVRJPKBFSB-UHFFFAOYSA-N 484.043 3.153 0 40 JGAB COc1ccc(CN2CCN(C(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 24309420 NDKJDGATEFXYJW-UHFFFAOYSA-N 453.627 3.452 0 40 JGAB Cc1ccc(NC(=O)c2csc(S(N)(=O)=O)c2)cc1S(=O)(=O)Nc1cccc(Cl)c1 24751042 QWMSKGUGKMHELH-UHFFFAOYSA-N 485.996 3.410 0 40 JGAB CCN1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 25767179 YWNGEABVMAAYLT-UHFFFAOYSA-N 480.030 3.325 0 40 JGAB Cc1cc(N2CCN(Cc3nnc(C(=O)NCc4ccc(F)cc4)s3)CC2)nc(C(C)C)n1 26909511 KJIFDFVABLZPDJ-UHFFFAOYSA-N 469.590 3.151 0 40 JGAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2cc(C)n(Cc3ccccn3)c2C)c(C)c1 30675747 CXSJOPMEGUVQIL-UHFFFAOYSA-N 462.550 3.385 0 40 JGAB CC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 30880047 VFOJTRKXCVUSLX-FIXSFTCYSA-N 459.606 3.249 0 40 JGAB biogenic,in-vitro CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 30880727 CUMWTXMKCBUNOV-JTAQYXEDSA-N 465.635 3.123 0 40 JGAB biogenic,in-vitro Cn1c(=O)n(CCC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)c2ccccc21 32899446 RVVLTJMWZQUTDU-UHFFFAOYSA-N 468.510 3.309 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Br)c1 34866175 JHKNWTBRZFBKRJ-UHFFFAOYSA-N 486.819 3.356 0 40 JGAB CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)NC(=O)N[C@H]1C 34896530 OSJOQXCNXILRBC-FYSMJZIKSA-N 465.550 3.170 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2CC)cc1 35340914 IDKIMCBLQAKOPX-UHFFFAOYSA-N 467.551 3.136 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 35363919 UOYSFVBRWWUXGQ-ZTSNJNPFSA-N 456.546 3.238 0 40 JGAB biogenic COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)cc1 38167676 ZZVUMUQLWWUZMO-UHFFFAOYSA-N 477.340 3.468 0 40 JGAB O=C(c1ccc(-c2cnco2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 40151348 BPCSGCRYSHUASB-UHFFFAOYSA-N 482.381 3.312 0 40 JGAB O=C(O)c1c([C@H](C(=O)O)N2CCN(c3ncccn3)CC2)c2ccccc2n1Cc1ccccc1 40284427 CFTLRBUZNRVXNA-JOCHJYFZSA-N 471.517 3.126 0 40 JGAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(OC)cc1 40372627 JSZLFOFCKSUNAM-UHFFFAOYSA-N 486.576 3.213 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1ccccc1 57414383 FQSNTWNSBDPUSG-QFIPXVFZSA-N 454.958 3.333 0 40 JGAB CCc1ccc([C@H]2NC(=O)NC(CN3CCC(NC(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1 57415176 OMOFAANEGLBOJG-OAQYLSRUSA-N 472.586 3.019 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204906 JBHAYPDQPMXQDG-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)c1ccccc1S(=O)(=O)N1CCOCC1 71845469 KLBJNRSNFJIHGQ-UHFFFAOYSA-N 490.585 3.036 0 40 JGAB O=C(COC(=O)COc1ccc(I)cc1)NCc1ccc(F)c(Cl)c1 72331037 AGVPUROVTICZGW-UHFFFAOYSA-N 477.657 3.322 0 40 JGAB CCc1ccc(OCCc2nnc(NC(=O)CCN3C(=O)c4ccccc4C3=O)s2)cc1 95116394 GODDURSRKAIWEB-UHFFFAOYSA-N 450.520 3.347 0 40 JGAB COc1cccc2c1O[C@@]1(C)C[C@H]2[C@@H](S(=O)(=O)c2ccc(Br)cc2)C(=O)N1 102025654 QNXDJEHUOSULOY-BJZITVGISA-N 452.326 3.012 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(N[C@@H]2CC(=O)N(c3ccccc3F)C2=O)c1 103293165 XUZVLXHQFZILQW-LJQANCHMSA-N 477.558 3.387 0 40 JGAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC[C@@H]2C)cc1 103296478 FIUCKIXTIIJGKP-GAJHUEQPSA-N 477.565 3.202 0 40 JGAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 103519067 KZEUTKQNAREPMT-YRXWBPOGSA-N 455.301 3.346 0 40 JGAB CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 223084763 RNOOCKDUIARCAG-GFCCVEGCSA-N 465.022 3.495 0 40 JGAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223149462 KFYOFHNMWOXPMM-QFIPXVFZSA-N 489.638 3.183 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3cccs3)no2)s1 224183161 JCTDLWLPYKTLNC-UHFFFAOYSA-N 476.565 3.031 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224594663 RXTBZNTUESJTIL-TZRRMPRUSA-N 495.620 3.203 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224735611 NGFKNDCEYCJZHP-SFHVURJKSA-N 480.030 3.212 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1ccccc1C 224819048 BWNPZDKUIQDQLC-UHFFFAOYSA-N 492.663 3.007 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225264407 JEDXFVHENIPXOU-NRFANRHFSA-N 481.565 3.064 0 40 JGAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccncc1)CC2=O)NC1CC1 253403214 POPAFBMGIJEDAF-MCTKTUQPSA-N 474.605 3.166 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 260890206 CWBYPRGXUFGNSD-RTWAWAEBSA-N 473.639 3.401 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2)cc1 260899482 LHCZIKIDVNDCFX-FQEVSTJZSA-N 452.532 3.147 0 40 JGAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260945381 USHQLNLDCQSROE-CABCVRRESA-N 473.016 3.084 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2cc(Br)c(Br)o2)C1=O)N1CCCC1 408549915 BLPQZZAEMCVKLN-UXBLZVDNSA-N 464.135 3.463 0 40 JGAB CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1 408614395 BSTXJSXVFHIJDI-HNNXBMFYSA-N 474.355 3.182 0 40 JGAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1 409023015 DKXMVGYRTOCFQX-UHFFFAOYSA-N 464.971 3.337 0 40 JGAB CCOC(=O)c1ccc(N2C[C@H](C(=O)N(CCCOC)C[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1 524730546 MXSLVTSZEHYKJM-JBRSBNLGSA-N 499.652 3.346 0 40 JGAB biogenic CC(=O)N1CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)C[C@](O)(COc2ccccc2)C1 585279604 DMROWJPDURESKF-AREMUKBSSA-N 499.011 3.090 0 40 JGAB COc1cccc([C@H](CC(=O)O)c2n(O)c(C)c(C)[n+]2Cc2ccc3c(c2)OCO3)c1OC 604404232 LZTDYQIODNRIIC-SFHVURJKSA-O 455.487 3.031 0 40 JGAB biogenic Cc1c(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)nc2ccccn12 1565555720 GBJRFYYPFVMCDE-NEKDWFFYSA-N 481.556 3.075 0 40 JGAB COc1ccc2oc([C@H](C)NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)c(C)c2c1 1585397145 XLZQHNDVHOCNAD-LUQKVYGDSA-N 454.498 3.271 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 1299973 BATHTJLDVDLKRD-LJJBLSSYSA-N 476.554 3.032 0 40 JGAB CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1 2156642 ABZSGSDQAULNCS-UHFFFAOYSA-N 468.655 3.421 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1cccc(OC)c1 2186413 LOVMKXVCXNXOAF-CNSVBDKNSA-N 468.962 3.460 0 40 JGAB O=C(O[C@H]1CCOC1=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl 3270148 CZDHYZRZVNSQGY-HNNXBMFYSA-N 474.716 3.376 0 40 JGAB CN(C(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 3322699 JSZVQZYDBBBVSI-UHFFFAOYSA-N 479.514 3.361 0 40 JGAB O=C1CN(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c2ccccc2N1 3347272 XIAXQPVMBNOVIE-AWEZNQCLSA-N 455.565 3.263 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1 3348244 PJGNOANETGNBOJ-UHFFFAOYSA-N 477.402 3.289 0 40 JGAB Cn1c(CCC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)nc(=O)c2ccccc21 3408819 URNHRKASXHESLW-UHFFFAOYSA-N 455.514 3.315 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1 3420003 OGDLGBNTCQWBEC-OAQYLSRUSA-N 482.558 3.155 0 40 JGAB CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1 4400039 UXFNKQRFJARMAL-JGCGQSQUSA-N 481.977 3.114 0 40 JGAB CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 8622863 BATUNPKYOSSWNL-NLJOTIRTSA-N 461.654 3.015 0 40 JGAB biogenic,in-vitro COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1S(=O)(=O)N1CCOCC1 8692930 MKWNMZYFJXSDCM-UHFFFAOYSA-N 467.547 3.005 0 40 JGAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810263 BBMCBPGJVPCJDW-UHFFFAOYSA-N 483.930 3.180 0 40 JGAB CC(C)OC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc2c1CC[C@H](C)C2 8883360 OCXCXVILZVRLRR-AWEZNQCLSA-N 497.573 3.399 0 40 JGAB CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC 9124860 GAYLEPVGRJPRTD-INIZCTEOSA-N 453.495 3.076 0 40 JGAB O=C(Nc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9219650 KURGXBNXGNWUST-UHFFFAOYSA-N 450.476 3.022 0 40 JGAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9234240 OXVPIJUBEACOGQ-XSFVSMFZSA-N 453.520 3.207 0 40 JGAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@@H]3COc4ccccc4O3)C2=O)cc1C 9255921 CQUZSYGIZATYQB-SKCUWOTOSA-N 485.540 3.055 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC 9382520 RHANIYIWMDFYLQ-UHFFFAOYSA-N 495.561 3.204 0 40 JGAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1 9496247 BGCPSMIHHBSESF-UHFFFAOYSA-N 454.531 3.312 0 40 JGAB COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)c(C)c1 9569148 ZTWIQWUYRZXNPD-UHFFFAOYSA-N 482.961 3.450 0 40 JGAB CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)nn1 9572684 GJSZYRARKZBILU-UHFFFAOYSA-N 457.455 3.367 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1OC 9618561 HREZANQMKPCJKG-UHFFFAOYSA-N 464.474 3.380 0 40 JGAB Cc1cc(=O)c(C(=O)NCCc2ccc3c(c2)OCCO3)nn1-c1ccccc1C(F)(F)F 9777744 RIKHJJHXKZINNN-UHFFFAOYSA-N 459.424 3.303 0 40 JGAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 9866523 ZESORUVIGNCPMK-XUZZJYLKSA-N 481.505 3.289 0 40 JGAB CN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9955982 DKILYBYZGVQJMT-UHFFFAOYSA-N 474.492 3.162 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4nc3C)CC2)cc1OC 10226745 MPLPIQCFNSMUTF-UHFFFAOYSA-N 489.981 3.361 0 40 JGAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(=O)[nH]2)cc1 10272769 OHKVXYJOOWROIU-UHFFFAOYSA-N 495.966 3.004 0 40 JGAB CS(=O)(=O)Nc1cccc(CNC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c1 10547570 ALTBHOWMUFNKRY-UHFFFAOYSA-N 471.510 3.145 0 40 JGAB CCOc1c(Cl)cc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1OC 11157718 TYPCZKGAFMDINC-UHFFFAOYSA-N 452.960 3.330 0 40 JGAB COc1ccc2c(COC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(=O)oc2c1 11244369 RJBPFUNAMLWUIO-UHFFFAOYSA-N 475.494 3.085 0 40 JGAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cc2c(cc1Cl)OCCCO2 11872525 CIVKPNPPLDWIKT-UHFFFAOYSA-N 463.922 3.267 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)C2)cc1 12601337 CVSFCSFEQKWMBN-AZUAARDMSA-N 468.579 3.159 0 40 JGAB COc1cc(Br)c(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1OC 12605036 RGXQBZKDUYYLOO-UHFFFAOYSA-N 479.356 3.472 0 40 JGAB C[C@H]1CN(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C[C@H](C)O1 12631494 URPRHBYNRBABFW-HOTGVXAUSA-N 496.427 3.089 0 40 JGAB Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(N)=O)n3C[C@H]3CCCO3)cc12 12707135 FEXDIZQAXRMFNJ-OAHLLOKOSA-N 454.581 3.410 0 40 JGAB C[C@H](Oc1ccc(F)cc1)C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12919346 FWLDEJVLOYIYDP-SFHVURJKSA-N 488.519 3.307 0 40 JGAB CCOc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O 13037129 BLJLNLKGDHFJRH-UHFFFAOYSA-N 491.573 3.394 0 40 JGAB CCOC(=O)C1=NN(C(=O)Nc2ccccc2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 13396676 YPCUATVOJGYEHQ-RDJZCZTQSA-N 474.395 3.030 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711304 HZHDZWFWCIABPM-NRFANRHFSA-N 479.624 3.045 0 40 JGAB CC[C@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715657 APPCPZUSVWEDJH-HXUWFJFHSA-N 453.967 3.373 0 40 JGAB CCC[C@H]1[C@H]2C(=O)N(c3sc(C(=O)OCC)c(C)c3C(=O)OC)C(=O)[C@H]2ON1c1ccccc1 13749403 BZRJBFDWPMQDDN-JQHSSLGASA-N 486.546 3.498 0 40 JGAB C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)Nc2nccs2)n1C 13880410 FMMHKBCAMUQYTI-JTQLQIEISA-N 481.401 3.256 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 14083505 GZGWMXPQTHVEGA-AREMUKBSSA-N 459.550 3.049 0 40 JGAB Cc1cccc(NC(=O)CN2CCN(C(=O)CSc3nnc(C)n3Cc3ccccc3)CC2)c1C 14141461 AAKSYTXMXFSVFC-UHFFFAOYSA-N 492.649 3.127 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H](C)NC(=O)c3ccco3)c2)c(=O)n(-c2ccccc2)n1C 14246588 WNHBDKCOZVTPJL-MRXNPFEDSA-N 487.516 3.087 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2F)c1C 16799889 FHEYPWXCFJLCLX-JKSUJKDBSA-N 468.522 3.436 0 40 JGAB COc1cc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)ccc1OCC(C)C 16805674 AOMGIWGHJWEDPA-XACCNFBGSA-N 465.531 3.255 0 40 JGAB CCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 18013224 GFJHCROLCFTEEX-UHFFFAOYSA-N 474.579 3.174 0 40 JGAB CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 19529645 QYBQUGOQBRFCTC-RNLGNXJRSA-N 456.498 3.301 0 40 JGAB O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20495851 ODLPYYYZXGPZFN-POZUXBRTSA-N 455.418 3.296 0 40 JGAB C[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)NCc1cccs1 21604766 PXLFSWQCZUOHNN-INIZCTEOSA-N 470.624 3.423 0 40 JGAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 22227856 IOUKHTSRIQJMEZ-UHFFFAOYSA-N 466.625 3.089 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1 22247968 BRIHPIRRPUQLML-QHCPKHFHSA-N 456.539 3.430 0 40 JGAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1)S(=O)(=O)c1ccccc1 22312617 XMCJXUNURPAJIP-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB O=C(CCCn1cnc2ccccc2c1=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 23150826 GHWHCBHTJWHWPI-UHFFFAOYSA-N 474.483 3.420 0 40 JGAB COc1cc(OC)cc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)c2nccn2C)c1 24024446 NPMSPJDPZRZDBJ-UZUQRXQVSA-N 480.590 3.418 0 40 JGAB CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)s1 26058348 VIJANVYCXKCPJL-UHFFFAOYSA-N 456.549 3.374 0 40 JGAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc2c(c1)OCCO2 34889343 POTLUJBNTRDXPQ-YCEDGAFSSA-N 457.571 3.408 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H](c3ccco3)N3CCCCC3)C2)cc1 35269000 AWYLUUOBTCANIR-UGKGYDQZSA-N 475.611 3.032 0 40 JGAB C[C@]12N=c3s/c(=C/c4ccccc4)c(=O)n3[C@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 36611959 IYVPFROPCLXBPX-MDQPWTADSA-N 467.550 3.325 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(C[C@@H]4CCCO4)c(=O)c4sccc4n23)cc1 45970131 KKDGBTRAAOJRCH-INIZCTEOSA-N 483.575 3.218 0 40 JGAB C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698570 VIZYDUOKYBXQIL-GBXCKJPGSA-N 491.679 3.398 0 40 JGAB CC[C@@H](C)N(C(=O)CN1C(=O)COc2cc(Br)ccc21)c1ccc(C(N)=O)cc1 58031288 SPILIEARMCLORR-CYBMUJFWSA-N 460.328 3.105 0 40 JGAB CN(C)CCNC(=O)c1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 62575484 MWIRKKLGGMFXEL-UHFFFAOYSA-N 493.029 3.058 0 40 JGAB CCc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCOCC1 62590072 XQTDOGBURLIKJE-UHFFFAOYSA-N 485.606 3.195 0 40 JGAB COc1ccc(-c2noc(COC(=O)[C@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1OC 96319105 HHGWGOXSNLNHRU-KSZLIROESA-N 483.521 3.163 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(OC)cc4OC)[C@H]23)cc1 100204884 MARLQCIXXTVJFL-BYTNVRJQSA-N 490.512 3.055 0 40 JGAB O=C(N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1 104473751 IUEMKRDNTIHXTN-ZXYWRSMDSA-N 499.851 3.268 0 40 JGAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223132309 OMNRXAWMCFKLTC-ZEQRLZLVSA-N 463.607 3.186 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 224049862 COHICQIATQNLDB-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB CSc1cccc(NC(=O)Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)c1 226818533 QUVZLSNETYDCFG-UHFFFAOYSA-N 452.565 3.247 0 40 JGAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)Cc1csc(-c2cccnc2)n1 257238606 HLUIEMOQBUVDOT-RUZDIDTESA-N 474.590 3.181 0 40 JGAB Cc1nc([C@@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n2cc(C(=O)O)ccc2=O)sc1CO 257252422 JUSYFFIROXCRHK-KBXCAEBGSA-N 463.556 3.040 0 40 JGAB CCn1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1 257272135 NBFFZEUSPCKLCM-XMMPIXPASA-N 474.989 3.107 0 40 JGAB CN(C)[C@@H]1C[C@@H](C(N)=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1 257278453 OCISWHUUIHUISX-DXBVXKBHSA-N 456.590 3.123 0 40 JGAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)CC1 257299747 RRKBUVAYNKEPBZ-LJQANCHMSA-N 452.555 3.250 0 40 JGAB CN(Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)C2(Cc3ccccc3F)CCOCC2)C1 257322280 WFHQTHQFTKWCKY-AREMUKBSSA-N 458.549 3.400 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1OC 260892620 AQAQGABUALSZOJ-QGZVFWFLSA-N 461.584 3.487 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 408591564 JPDZVFLURMNLEE-RMKNXTFCSA-N 497.661 3.344 0 40 JGAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)C(=O)N1CCOCC1 408612807 YXVUYKFXXWVODN-AWEZNQCLSA-N 458.458 3.132 0 40 JGAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409096293 JKKBBEBDSXCSNY-WLGHQHAYSA-N 491.613 3.121 0 40 JGAB CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCOc2ccccc2Oc2ncccc2C1=O 643567126 SETBLROBDGSQAU-UHFFFAOYSA-N 489.454 3.082 0 40 JGAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC[C@@H](C)C1 913384 BFGLMQOTXGGJHX-VFNWGFHPSA-N 452.559 3.252 0 40 JGAB C[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1csc(-c2ccccc2)n1 2627938 YGUSEUSONZTUHD-GFCCVEGCSA-N 460.562 3.225 0 40 JGAB COc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC 2656771 QMXWPAYHJQBLQN-XYOKQWHBSA-N 456.520 3.105 0 40 JGAB COc1ccc(C(=O)Nc2cnn(C)c2C(N)=O)cc1COc1ccccc1Br 2795576 FBLVOPCQEIARCV-UHFFFAOYSA-N 459.300 3.121 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 3563343 ONXYQBADTXFDMO-UHFFFAOYSA-N 489.553 3.065 0 40 JGAB Cc1ccc(S(=O)(=O)NC[C@]23C=C[C@](C)(O2)C(Cl)(Cl)C(=O)C3(Cl)Cl)cc1 3851523 CRAKHFDMISBYGF-KBPBESRZSA-N 459.178 3.288 0 40 JGAB O=C(Cc1cccs1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 6507074 VVZNVRLAEDGUIC-HNNXBMFYSA-N 452.515 3.125 0 40 JGAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(Cl)cc12 9130552 OSMJDEXWLBGBFE-UHFFFAOYSA-N 450.900 3.064 0 40 JGAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1 9283572 GAKMJYXNIABNIO-ZDUSSCGKSA-N 496.014 3.012 0 40 JGAB Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9336547 LBIMAAXWPIVLSQ-UHFFFAOYSA-N 497.602 3.128 0 40 JGAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 9442575 LOTONKXCMRRZFA-VAWYXSNFSA-N 485.587 3.499 0 40 JGAB Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CCC2=O)c1 9492124 CHHVLUGIKCMHIH-UHFFFAOYSA-N 454.552 3.209 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(Cl)cc2N)ccc1C 9510135 WATZZSBPUXXYEM-UHFFFAOYSA-N 453.948 3.057 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C)c4)nn23)cc1 9578568 XXYFZTXBGPRSCK-UHFFFAOYSA-N 476.562 3.145 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)ccc1Cl 9612962 QIQNGKKIOYFCMQ-UHFFFAOYSA-N 472.272 3.063 0 40 JGAB CCCCCn1c(CCC(=O)NCc2cccc(OC)c2)nc2c1c(=O)[nH]c(=O)n2CCCC 9643235 PQEPBVBOTBQCEC-UHFFFAOYSA-N 469.586 3.134 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2c(C)cccc2C)cc1 9745272 LQPORSSBUASSIG-HXUWFJFHSA-N 457.596 3.300 0 40 JGAB CCn1c(CSc2nnc(C)n2-c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9790292 YJTHQHYJKDDFTM-UHFFFAOYSA-N 498.634 3.259 0 40 JGAB O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 9955243 AUYFNRSNWNYURZ-QPJJXVBHSA-N 488.459 3.440 0 40 JGAB O=C1Cc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)ccc2N1 9971081 HYAPONVDLCAMMN-UHFFFAOYSA-N 477.951 3.436 0 40 JGAB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(C(=O)OC)Nc3nnnn32)cc1 10232023 ASWQUPJERVZGBQ-GOSISDBHSA-N 484.310 3.159 0 40 JGAB COC(=O)c1ccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10339072 SLWHXLXBTMVODJ-UHFFFAOYSA-N 454.932 3.320 0 40 JGAB O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(OCc2cscn2)cc1 11500551 MSXROJKTYQJBRR-FQEVSTJZSA-N 486.571 3.099 0 40 JGAB CCc1ccc2oc(C(=O)N(Cc3ccc(OC)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 11915012 HEKZVNVENPQJIZ-SFHVURJKSA-N 455.532 3.194 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n2)cc1 11915654 HNGFTQUAZBMNMI-SFHVURJKSA-N 496.589 3.447 0 40 JGAB COc1ccccc1-c1noc(COC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)n1 12215809 BUSGWGPXGGSBCG-UHFFFAOYSA-N 457.508 3.277 0 40 JGAB Cc1ccc(OCC(=O)N2CCN(Cc3c(C)nc4ccccn34)CC2)c(Br)c1 12547803 YKLONXQONBKAPE-UHFFFAOYSA-N 457.372 3.437 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 12709834 NUUZMQLVLNDEJJ-RZCFMFBHSA-N 491.560 3.133 0 40 JGAB O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12728796 BAFLDVSZMVDRBM-OAQYLSRUSA-N 481.599 3.413 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1SC(F)F 12879096 IHKCPGCSODDMPX-UHFFFAOYSA-N 481.590 3.435 0 40 JGAB C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12945976 BDEDPJZJJYFTPL-HNNXBMFYSA-N 456.395 3.468 0 40 JGAB COc1ccc(Br)cc1/C=C/C(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 12994701 BKOAYFXODCOFFC-VMPITWQZSA-N 476.346 3.393 0 40 JGAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)NCCSCc2ccco2)c1 13027507 VKTXSXJLRDWSHH-UHFFFAOYSA-N 461.403 3.392 0 40 JGAB CCCCN(C(=O)CN1CCC[C@@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13058627 KUUDGQCZMXVIRH-LJQANCHMSA-N 481.622 3.199 0 40 JGAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 13109637 QWAHAWXQDWNZBQ-DEOSSOPVSA-N 471.557 3.101 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CNC(=O)c3ccc(C)c(C)c3)cc2)cc1 13148449 HWTNDKZQHBBFDO-UHFFFAOYSA-N 489.528 3.476 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)c(OC)c1 13585959 XQKBRFCWRVSOHA-UHFFFAOYSA-N 450.538 3.160 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712355 FGDTYBKBEHMIEV-IBGZPJMESA-N 453.967 3.373 0 40 JGAB Cc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1CCC1=CCCCC1 14172135 ORUBTYSXUZGWET-UHFFFAOYSA-N 450.601 3.393 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 14198262 DWODWIPXWFQOIU-QHCPKHFHSA-N 487.603 3.437 0 40 JGAB Cc1nc(N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)c2c(-c3ccccc3)csc2n1 14241243 ONLRWWCWCMEAES-UHFFFAOYSA-N 487.632 3.236 0 40 JGAB CCOC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)sc2c1CCCC2 14397395 ZUZGRZUVKBDFDB-UHFFFAOYSA-N 494.591 3.327 0 40 JGAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19519916 IAPNRRJORAKKCA-WIOPSUGQSA-N 486.576 3.240 0 40 JGAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cc(Br)ccc1C 19682817 PWQMZIVXPYVILV-UHFFFAOYSA-N 468.373 3.365 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3ncc(-c4ccccc4)o3)CC2=O)cc1 21127761 UQJUFDSHYJCJLX-LJQANCHMSA-N 497.573 3.468 0 40 JGAB CCOC(=O)C1CCN(Cc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)CC1 21642108 FLNNCZXXMGRDDI-UHFFFAOYSA-N 462.616 3.006 0 40 JGAB COCCn1c(C)cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(c3ccccn3)CC2)c1=O 22697667 ZKESUTSAXGFAFM-XMMPIXPASA-N 468.985 3.469 0 40 JGAB O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)CC1)Nc1cccc(F)c1 22800008 BTZAUXAUGGQWOZ-NRFANRHFSA-N 495.580 3.414 0 40 JGAB Cc1ccc(C2=NN(C(=O)COC(=O)c3n[nH]c(=O)c4ccccc34)[C@@H](c3ccco3)C2)cc1 23077280 MIRWKKSBFWRQHO-HXUWFJFHSA-N 456.458 3.359 0 40 JGAB CCn1c(CN2CCN(c3ccccc3Cl)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23936300 PSYNSYZCPIBSIZ-UHFFFAOYSA-N 462.019 3.282 0 40 JGAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)N1CCCc2ccccc21 32615607 JUUPRIMGYPANJG-UHFFFAOYSA-N 493.614 3.398 0 40 JGAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 32727428 DPXFULZSZAGPOC-IDISGSTGSA-N 493.560 3.377 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccccc4)sc3n2)cc1 32995927 NFIRQJRHSFKIRW-UHFFFAOYSA-N 463.519 3.245 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)cc1 44974215 RQNJJWUCCTZNDC-QGZVFWFLSA-N 451.910 3.269 0 40 JGAB FC(F)(F)c1nnc2ccc(NC3CCC(Nc4ccc5nnc(C(F)(F)F)n5n4)CC3)nn12 46720093 MAVAQYXHWDTTRO-UHFFFAOYSA-N 486.384 3.435 0 40 JGAB C[C@@H]1CCCN(CCNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)C1 58423434 NGBMFTPGENTDLK-MRXNPFEDSA-N 456.568 3.003 0 40 JGAB O=C([C@H]1CCCN1Cc1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 62577319 MOQANLXVFLKEQF-HXUWFJFHSA-N 482.433 3.491 0 40 JGAB COc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4ccc(NC(C)=O)cc4)CN3C2=O)cc1Cl 72333611 VOSCGQLBSYSUIZ-IBGZPJMESA-N 487.969 3.371 0 40 JGAB C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 89448423 QXWWKRSSPAJLEI-CABCVRRESA-N 466.508 3.475 0 40 JGAB Cc1cc(C)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(C)c1 89568765 GWNQJBQJGTUMEB-UHFFFAOYSA-N 455.624 3.436 0 40 JGAB CCS(=O)(=O)[C@@](Br)(I)C(=O)c1cccc(Cl)c1 96518544 FQFVJFHLGWSDSL-JTQLQIEISA-N 451.507 3.441 0 40 JGAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CCCCC5)CC4)c3CO2)cc1 97943755 ZFYYCGUCTLUSLD-QHCPKHFHSA-N 465.598 3.407 0 40 JGAB CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 100399172 PLMWNQYWZSDOMT-HSRATRFUSA-N 486.524 3.355 0 40 JGAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2C 100821030 GNGUSJSHICYHPI-GHVJWSGMSA-N 459.593 3.410 0 40 JGAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(Br)s3)n2)cc1OC 223575460 WPLHXKJZDPEBCW-UHFFFAOYSA-N 460.331 3.056 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccccc2)cc1 223718876 JHGYPITWNWBVMQ-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 224087262 ZHQBGLGOEUTBDD-NRFANRHFSA-N 485.650 3.280 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 225185226 XRHZWNRECHSGDW-NRFANRHFSA-N 479.602 3.354 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225716699 VYEVCLNOGJLEHI-OAQYLSRUSA-N 480.030 3.293 0 40 JGAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)CCOc3ccccc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257212199 CCIGFBBYNXODAP-LTKOKSNBSA-N 496.648 3.109 0 40 JGAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257259847 LAHMCEKUUNDWOK-CVDCTZTESA-N 489.016 3.158 0 40 JGAB CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CCN2C)c1 257271259 MXOQFIWPCQCEOR-VWLOTQADSA-N 457.578 3.491 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260871244 AYCPGLYCWSWYBF-XXBNENTESA-N 489.638 3.183 0 40 JGAB COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1 408575743 FQJQVMCQLWZVAI-QGZVFWFLSA-N 479.558 3.444 0 40 JGAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 408630079 NGYZIYCWIYYAMO-HNNXBMFYSA-N 486.375 3.195 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 408646962 RNTBJCVMZBRUNF-UHFFFAOYSA-N 497.367 3.062 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3CC)C2)cc1 408647561 UVWHCLMJKNEBHE-LJQANCHMSA-N 452.507 3.351 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408653259 FKFSZEZRYHLKPT-AHRSYUTCSA-N 460.486 3.109 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1 408667911 SDBOPCZKXDRDJZ-UHFFFAOYSA-N 454.479 3.357 0 40 JGAB COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)c(OC)c1 408678760 VDKKUKSYNLFWEK-UHFFFAOYSA-N 456.520 3.443 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)NCCc1ccccc1 408713821 ZSUGAWUAODNWFQ-UHFFFAOYSA-N 497.592 3.318 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 409056525 HGEMFLYPWDBYGT-NXTBZVMJSA-O 479.354 3.474 0 40 JGAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 409174153 LOXQYYRPXGNXLT-UHFFFAOYSA-N 453.568 3.030 0 40 JGAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br 409225770 KYFHMZOWKMULCA-XNTDXEJSSA-N 458.330 3.464 0 40 JGAB Cc1cccc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3N=CNN32)c1C 409378758 RDTIAQSUHHTPLO-QGZVFWFLSA-N 470.327 3.259 0 40 JGAB CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3OC(F)F)cc2)CC1 517091506 DGCVDKWVTMQZHO-NRFANRHFSA-N 472.536 3.279 0 40 JGAB Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)nn(CC(=O)Nc3ccccc3)c2N)cc1 575616022 NMXYERAJSYPPOD-UHFFFAOYSA-N 461.547 3.989 0 40 JGAB O=C(Cc1cccc(F)c1)N1CCO[C@@]2(C1)C(=O)N(CC1CCOCC1)C[C@@H]2c1ccccc1 585106869 KGSJYGOPVBNGMD-SHQCIBLASA-N 466.553 3.018 0 40 JGAB O=C(C1CCCC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578568 YUDZXENTHZGQHM-LOSJGSFVSA-N 486.653 3.127 0 40 JGAB O=C(CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N[C@H]1CCCC[C@H]1Cc1ccco1 2090361 ZJICNKCZIROPSX-XWUOBKMESA-N 451.567 3.085 0 40 JGAB CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O 2104516 ADCBRXFWDLKEHX-OFVILXPXSA-N 477.561 3.297 0 40 JGAB biogenic COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCCSC)cc(Br)c1OC 2504072 QUDLIJMINXVINF-OAHLLOKOSA-N 459.362 3.343 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc2C1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3244896 LQUTZOVOULVYKQ-UHFFFAOYSA-N 476.554 3.180 0 40 JGAB CC(C)Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O 3313995 ZDLGOVGCQQJORD-UHFFFAOYSA-N 474.608 3.034 0 40 JGAB O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1 3390716 ZEKBVBKGJYCDFY-UHFFFAOYSA-N 481.468 3.409 0 40 JGAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc2c1 6135248 AXQVXNRGYJIASA-YKSBVNFPSA-N 456.550 3.408 0 40 JGAB Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)c1 6548658 JYMXYTYQZPBFRE-UHFFFAOYSA-N 474.517 3.187 0 40 JGAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4ccccc4)ccc(=O)n2C3)cc1 8263714 QKAXDRGOVGQZCG-ZWKOTPCHSA-N 494.573 3.309 0 40 JGAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1 8686563 BDGUCTNPAJGHGE-UHFFFAOYSA-N 467.613 3.127 0 40 JGAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 8824063 NTRWFEQXRYWTCW-OXJNMPFZSA-N 480.517 3.250 0 40 JGAB COc1ccc([C@H]2N(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 8828448 UZZCNMKDEIOIIK-QHCPKHFHSA-N 472.588 3.398 0 40 JGAB COC(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 8861651 MAETVWJUFRYRNM-UHFFFAOYSA-N 470.591 3.069 0 40 JGAB CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 8917540 RPZCXCVSMFZKBE-HRAATJIYSA-N 453.516 3.314 0 40 JGAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)ccc2o1 8965697 ICZUXAXLPYLGTL-UHFFFAOYSA-N 484.578 3.400 0 40 JGAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)N2CCOCC2)cc1Cl 9238735 NZMYVAFTRULLFX-RBUKOAKNSA-N 471.970 3.225 0 40 JGAB O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3 9273126 SIDHKGZMQVPOSQ-UHFFFAOYSA-N 486.509 3.292 0 40 JGAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(=O)N5CCOCC5)CC4)c23)C1 9337867 GOKVILKNPCTZSG-QGZVFWFLSA-N 478.622 3.452 0 40 JGAB O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9516487 LKVOKAPCKSCMPN-UHFFFAOYSA-N 471.362 3.178 0 40 JGAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1 9516595 MENWFCFFQDJLGP-HXUWFJFHSA-N 458.971 3.377 0 40 JGAB Cc1nc2cc(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2n1-c1ccccc1 9588743 YNCIFKOJWYBVCE-UHFFFAOYSA-N 472.501 3.068 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccn4)cs3)c2)C[C@@H](C)O1 9672598 UMRHIGBLYHKDNT-HUUCEWRRSA-N 458.565 3.255 0 40 JGAB CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3c(OC)ccc(OC)c3s2)CC1 9707711 ZYIKBPUWYHXKKX-UHFFFAOYSA-N 475.592 3.070 0 40 JGAB COc1ccc(C2=NN(C(=O)CNc3cccc(S(=O)(=O)N(C)C)c3)[C@H](c3ccco3)C2)cc1 9835223 QZSDCGJINRUBNW-QFIPXVFZSA-N 482.562 3.328 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3nc4c(s3)CCCC4)c2c1 9913525 UVKRDMKSVBDHBT-UHFFFAOYSA-N 460.581 3.146 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 9974687 HGNDLMMKCFLRTE-HNNXBMFYSA-N 466.943 3.175 0 40 JGAB O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)Nc1ccc(N2CCOCC2)cc1 10060234 QDYQBRKBCDZYEY-UHFFFAOYSA-N 456.593 3.431 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3cccnc3)c12 11696232 LEQHLFFCAPPIBV-INIZCTEOSA-N 467.576 3.153 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12551583 RVVRJDAFPLODII-UHFFFAOYSA-N 482.459 3.177 0 40 JGAB COc1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 12688614 UTQDMGMTZMOFOM-MEJUDOHFSA-N 486.590 3.484 0 40 JGAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCO2 12756625 GAVZVAYEJSQRSC-QHCPKHFHSA-N 458.580 3.372 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12793271 RQPYROADFNPJNN-JOCHJYFZSA-N 456.543 3.098 0 40 JGAB CC[C@H](C)Cc1c(C)sc2nc(COC(=O)c3ccc(CCNS(C)(=O)=O)cc3)[nH]c(=O)c12 12797819 WGFKHSLRSLYHER-AWEZNQCLSA-N 491.635 3.330 0 40 JGAB Cc1ccc(CN2C[C@@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 12905826 QBSYJQKUEKBCFW-KRWDZBQOSA-N 458.356 3.169 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cc(Br)ccc3F)CC2)cc1 12991354 GYKNIFZLUJRXKN-XNWCZRBMSA-N 483.359 3.143 0 40 JGAB Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)CC2)c1C 13055661 ZKBNSEHCTDMSSM-FQEVSTJZSA-N 492.041 3.377 0 40 JGAB CCOC(=O)C1=C(COC(=O)CCc2c(C)nc3cc(C)nn3c2C)NC(=O)N[C@H]1c1ccccc1 13118015 BPYTVHIJSMHQDE-DEOSSOPVSA-N 491.548 3.002 0 40 JGAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)nc12 13790824 RXCHYBXLIFXTHQ-MRXNPFEDSA-N 474.608 3.295 0 40 JGAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCCCC1 14291841 LRLRPOYPJHEYNH-UHFFFAOYSA-N 478.014 3.486 0 40 JGAB O=C([C@@H]1Cc2ccccc2S1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 14484252 SDAAZHNNFZRMJD-SFHVURJKSA-N 456.511 3.255 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 14634766 ASAXJEVQCXUJPE-VMPITWQZSA-N 466.943 3.412 0 40 JGAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)s1 15193532 JQIVQKJMFZYIFN-KBPBESRZSA-N 466.581 3.462 0 40 JGAB Cc1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nn1-c1ccc(F)cc1 15195394 UNUWVPRIHVUOOM-UHFFFAOYSA-N 463.922 3.405 0 40 JGAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 16188060 NKESFJNWPPDCLY-UHFFFAOYSA-N 463.339 3.278 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2F)cc1OC 20005334 CORSPDYHHXWJNC-FQEVSTJZSA-N 458.511 3.371 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)c1 20017167 PLZDDQKGBBDOKN-LBPRGKRZSA-N 458.458 3.161 0 40 JGAB CC[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)Nc1cc(C)on1 21762667 WAQVJSWOBKDDMF-KRWDZBQOSA-N 469.571 3.371 0 40 JGAB COc1ccc(NC(=O)CN(C)c2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1 22025132 KWEMBLCGVARYPQ-UHFFFAOYSA-N 455.584 3.224 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)nc2)sc2c1CC[C@@H](C)C2 22225579 FDJUHGAUGZORNV-OAHLLOKOSA-N 487.578 3.077 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1 22914737 JLJAHPXFSNGSOV-UHFFFAOYSA-N 467.372 3.313 0 40 JGAB CCN(CC)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 24140235 RPUVRRLABDQVJH-WOJBJXKFSA-N 473.639 3.256 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2 25278928 MZLUXLFLKXUHER-XOBRGWDASA-N 479.624 3.371 0 40 JGAB Cc1cc2nc(C)c(CCC(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)c(C)n2n1 28802882 OBBRUJSYOXDKIS-UHFFFAOYSA-N 461.522 3.444 0 40 JGAB CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3cccc(F)c3)C=C2C)CC1 30879908 ZEQVRXCROVOJQJ-FIXSFTCYSA-N 457.590 3.491 0 40 JGAB biogenic,in-vitro C[C@H](OC(=O)c1cc2ccc(F)cc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 32739675 CUEWPCBNIFICHS-AWEZNQCLSA-N 492.550 3.245 0 40 JGAB C[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 32863182 CPYDXAFWXOGBDI-OAHLLOKOSA-N 471.501 3.287 0 40 JGAB Nc1nn(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c2ccccc12 32912309 KUBSBAIHUXVPGU-UHFFFAOYSA-N 495.992 3.471 0 40 JGAB COc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38188052 ZLOHVJMGDNZBLM-RBUKOAKNSA-N 469.929 3.438 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2nc(-c3cccs3)oc2C)cc1C 40039265 YTTJEIIYAZANKC-QFBILLFUSA-N 476.576 3.196 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)n2)cc1 41252755 OUPQBTQCNZRHIE-UHFFFAOYSA-N 474.561 3.251 0 40 JGAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44902396 AWJNBQPKPLBQJU-UHFFFAOYSA-N 455.001 3.024 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCCC2=O)cc1)S(C)(=O)=O 44948436 LYBRHOXZQAQLDE-AWEZNQCLSA-N 465.959 3.269 0 40 JGAB CSc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1 48990883 GZDKVGDWSCZFSP-UHFFFAOYSA-N 466.635 3.084 0 40 JGAB CCn1nc(C)c2nc(SCC(=O)NCc3ccco3)n(Cc3ccc(F)cc3)c(=O)c21 64817362 BSILMZAQEREMPI-UHFFFAOYSA-N 455.515 3.110 0 40 JGAB CC(C)c1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1 65101374 ADQFFBJBFIYUMP-UHFFFAOYSA-N 494.621 3.110 0 40 JGAB CCCn1cc(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337351 HZKIWNMBNRHKMZ-UHFFFAOYSA-N 480.034 3.084 0 40 JGAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100876858 SVZCRHFZOJPELO-BZZOAKBMSA-N 497.554 3.057 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105921832 GNFVBNNPEAXSTR-QAGGRKNESA-N 468.641 3.021 0 40 JGAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1OC 138020749 OHTHFKGCHPERCJ-KTJVCJKDSA-N 481.508 3.454 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222667783 FRKLHCOGZXRHSJ-UHFFFAOYSA-N 476.986 3.184 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NCc1ccco1 223328617 DBOXJSSBOZSCRB-UHFFFAOYSA-N 485.562 3.040 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223877096 SBGZOXAVTFKOBY-IBGZPJMESA-N 489.613 3.376 0 40 JGAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 224360158 ZEOMEMIADQNIMX-UHFFFAOYSA-N 450.988 3.385 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224679922 UHVJNGQQRZIVPV-SFHVURJKSA-N 480.030 3.358 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225070708 OUYGBHXNDXKTRW-VQTJNVASSA-N 489.638 3.102 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(OC)c(OC)c1 225161034 GVUVHIRSCRFBFL-UHFFFAOYSA-N 476.595 3.136 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225433356 MFXOCJPJFVNMQC-RBUKOAKNSA-N 494.057 3.481 0 40 JGAB C[C@H]1Cc2ccccc2N1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225491746 LIIARZRABCECNN-SFHVURJKSA-N 459.587 3.184 0 40 JGAB O=C(NCc1nc(-c2ccccc2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225555974 IXRBDJAAVSCXII-MRXNPFEDSA-N 460.943 3.107 0 40 JGAB CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)s1 225592804 PXFUXGRHFWKSEE-UHFFFAOYSA-N 456.615 3.476 0 40 JGAB COc1ccc([C@H]2[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3C(=O)N2C)cc1 257199065 QZXMROGCOIEOSG-HRMXRHLASA-N 483.568 3.413 0 40 JGAB O=C(c1cccc(Cn2ccnc2)c1)N1CCOC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257204868 AWQASFGSIOYVGJ-XMMPIXPASA-N 466.925 3.453 0 40 JGAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(OCCN2CCCC2)c1 257218561 DDOGYKWICAASOX-NDEPHWFRSA-N 489.620 3.208 0 40 JGAB COc1cc(OC)c(S(=O)(=O)N2CCC(COc3ccccc3)(CC(N)=O)CC2)cc1Cl 257276446 NTUGGKJTFGHUIR-UHFFFAOYSA-N 482.986 3.083 0 40 JGAB Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260737183 LJZILUBNQOREMH-QGZVFWFLSA-N 498.020 3.495 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260898658 DOKJCSVCDHOBOY-OFNKIYASSA-N 473.639 3.483 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(Cl)cc1 408614300 AOLLPLQLMBAXPI-IERDGZPVSA-N 471.941 3.006 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)c1 408642960 QAOVLVDKOYVXMM-HVETUWLQSA-N 462.502 3.333 0 40 JGAB COc1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408653210 DJZFWDYKTFPFRV-LEABRGHYSA-N 496.519 3.069 0 40 JGAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccccc1)S(C)(=O)=O 409131422 JASAFSAWGYOGBA-IBGZPJMESA-N 465.575 3.452 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1 409319988 ALFUTJUKTRISCR-UHFFFAOYSA-N 450.004 3.003 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cccn1 585280314 MLCSNTMHLSBNBF-AREMUKBSSA-N 485.556 3.142 0 40 JGAB Cc1ccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(Cl)c4)C3)CC2)cc1 585282722 NDYWFLYJXSWJHZ-VWLOTQADSA-N 478.992 3.261 0 40 JGAB Cn1cnc(CN2CCCCOCCNC(=O)c3ccccc3OC[C@@H]2Cc2ccccc2)c1 2037988798 IRZFMXDXCWDSJP-DEOSSOPVSA-N 462.594 3.453 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 2060478 QDZZGUOPIBPZIO-LWUPDDLQSA-N 498.560 3.487 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1nnc([C@H](C)NC(=O)OC(C)(C)C)o1 2410918 LIMCISLQEQCOCJ-NSHDSACASA-N 458.924 3.030 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 2634701 QMULRVPUOGHDGP-UHFFFAOYSA-N 454.460 3.240 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1C 3297321 HUBULAHBUDAJOG-UHFFFAOYSA-N 481.603 3.455 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)cc1 5437672 ZLHSLXLAGIRUMZ-DLBZAZTESA-N 469.588 3.343 0 40 JGAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c2c[nH]c3ccccc23)cc1 8899342 YEYIKEXPBYSEAF-IBVKSMDESA-N 460.534 3.145 0 40 JGAB CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1 8917353 BVJXTFMKVNPXMZ-UHFFFAOYSA-N 473.964 3.459 0 40 JGAB CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 8918129 LCQCXBNKKAGCCX-JFLXGGRUSA-N 484.593 3.091 0 40 JGAB biogenic CC(C)(C)c1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8938928 VGUFFOFSDRUXMP-UHFFFAOYSA-N 450.532 3.162 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9209512 UKSMXHCDOPSMEB-LZWOXQAQSA-N 494.610 3.335 0 40 JGAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccc(N2C(=O)CCC2=O)cc1 9369158 YFGKPHSPUCTLTR-UHFFFAOYSA-N 493.570 3.125 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C1=O 9642096 GDOIVFQGSVAGJS-HSZRJFAPSA-N 485.949 3.302 0 40 JGAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 9672059 WTQPTWOELSZVJY-UHFFFAOYSA-N 490.607 3.376 0 40 JGAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9729372 CIQVLSPKMFAFFT-KRWDZBQOSA-N 480.681 3.316 0 40 JGAB CCOC(=O)c1c(NC(=O)COc2ccccc2C(=O)N2CCOCC2)sc(C)c1CC 9908794 MHROSFAXBNABFJ-UHFFFAOYSA-N 460.552 3.286 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1C)c1c(C)cccc12 10335547 QOZKURHIIURRAN-DEOSSOPVSA-N 466.563 3.274 0 40 JGAB COCCCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3 11231219 KJGVYBCWBVUDIW-GDBMZVCRSA-N 492.667 3.480 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1cc(OC)c(OC)c(OC)c1 11614494 DQAHRRIVCVHTDM-QFIPXVFZSA-N 482.533 3.324 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCc3ccncc3)c12 11696252 XXAIEDTVVMLOAE-INIZCTEOSA-N 467.576 3.153 0 40 JGAB CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)sc2c1 12495478 JOYMWHRMDJTZAN-UHFFFAOYSA-N 465.984 3.081 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12569499 XZPYVVPPPOFLHM-SFHVURJKSA-N 462.593 3.284 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13020754 CBLOXYGFGSMFEP-UHFFFAOYSA-N 484.043 3.355 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 13038027 RTQASIFRKJPHHU-GOSISDBHSA-N 457.596 3.348 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1 13128667 TVQISUZQWCTDDX-NDEPHWFRSA-N 470.573 3.260 0 40 JGAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccc2)cc1 13134489 UUFZYNPQASQNFZ-HXUWFJFHSA-N 450.564 3.429 0 40 JGAB O=C(Nc1ccccc1)C1CCN([C@H]2CC(=O)N(c3ccccc3Br)C2=O)CC1 15470133 RRUDETBSUUBIOA-IBGZPJMESA-N 456.340 3.432 0 40 JGAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 15829422 CYEFNAGNZMRQQS-QHCPKHFHSA-N 488.606 3.021 0 40 JGAB CN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1 16188351 PUTSMNCQZQZGDI-UHFFFAOYSA-N 462.163 3.471 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c(C)c1 20022708 NUVHSYCDPRONDF-KRWDZBQOSA-N 464.584 3.299 0 40 JGAB CCc1nn2c(=O)cc(CSc3nc4sc(C)c(C)c4c(=O)n3CCOC)nc2s1 21603979 DGFUESFRFSIHIB-UHFFFAOYSA-N 463.610 3.040 0 40 JGAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)n2)C1 22296195 OLXKUDJVMSNWNS-HLIPFELVSA-N 492.667 3.331 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1 23873305 KHVDEQFPCCENPR-UHFFFAOYSA-N 485.650 3.402 0 40 JGAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 25392133 OVKDKMNPHJRCQF-BLIXFSHQSA-N 467.584 3.338 0 40 JGAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)NCc1ccccc1CN1CCOCC1 27273465 YNLZIIWFOMSQQD-UHFFFAOYSA-N 463.607 3.385 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2OC)cc1 30863610 JCEBLRWVKJZFLV-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB CCC(CC)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 32916480 CNWDKWQLAWZOHP-QFIPXVFZSA-N 466.625 3.163 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 40004965 ZGOZVMBIWVBCIL-UHFFFAOYSA-N 478.574 3.015 0 40 JGAB Cc1ccc(NC(=O)N[C@H](C)C(=O)NC2CCCC2)cc1NC(=O)N[C@@H](C)C(=O)NC1CCCC1 58014192 NYFCMWDNVOTHGE-SJORKVTESA-N 486.617 3.133 0 40 JGAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 103013344 ONFQPBCBGJQEMY-GMEJZMGFSA-N 469.516 3.361 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222836037 WJXBMTSHRUOKIX-QHCPKHFHSA-N 458.555 3.423 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 222902271 IGOUVBYJKQPQLE-LJQANCHMSA-N 494.057 3.400 0 40 JGAB CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223165965 NUMQAIMQMXWOBP-FQEVSTJZSA-N 480.030 3.222 0 40 JGAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OCC 223209445 HJJYGYRWQSAGCL-UHFFFAOYSA-N 476.580 3.375 0 40 JGAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(OC(C)C)c3)S(C)(=O)=O)s2)cc1 223304129 PBTIVEXHDCQNBE-UHFFFAOYSA-N 476.580 3.406 0 40 JGAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224510862 DVQMHBOFHWKFKJ-QFIPXVFZSA-N 487.666 3.319 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224758940 WAIWAGJUCHAKDD-FQEVSTJZSA-N 473.639 3.267 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 226050195 NVPNZJXNVKZYPO-UHFFFAOYSA-N 464.971 3.335 0 40 JGAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 245242252 RNWRRQDKHHSLOB-OONUEVOSSA-N 482.536 3.198 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261036988 YBMDSZSSOUWTRX-PMACEKPBSA-N 489.638 3.102 0 40 JGAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 408531119 MCPDRGJWCRLXAF-UHFFFAOYSA-N 493.629 3.197 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1OC 408610449 QVQAPLIIUUPJGM-UHFFFAOYSA-N 489.594 3.125 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408654592 KLLNVTQETJMZGP-AWEZNQCLSA-N 478.332 3.285 0 40 JGAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)O)C2=O)cc1 409226300 MSQWHGVWXFAQPU-NCUBORBFSA-N 486.502 3.231 0 40 JGAB Cc1ccc(NC(SCC(=O)NCc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 409376828 BNGVPNFSEMOQQY-UHFFFAOYSA-N 466.563 3.027 0 40 JGAB CC1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)CC1 514287421 AQBSGVNPUKICMI-WMOILFFISA-N 469.626 3.228 0 40 JGAB O=C(c1cc2cccc(F)c2[nH]1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554729 LRFWBJRVSAVCNJ-AREMUKBSSA-N 465.525 3.440 0 40 JGAB Cn1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)nc1=NC(=O)N[C@H]1C[C@@H]1Cc1ccccc1 1665315372 UVQOZACYDRFEIN-OALUTQOASA-N 454.575 3.104 0 40 JGAB CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)Cn4nnc5ccccc5c4=O)n3)ccc21 1355550 JNAVEAOSHVILBB-UHFFFAOYSA-N 474.546 3.099 0 40 JGAB CCc1ccccc1NC(=O)CNC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1 3416806 CCFSOGBWBNLXFW-UHFFFAOYSA-N 451.548 3.443 0 40 JGAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)C1=O 3495791 HEIYFTDICDRHNA-KBMIEXCESA-N 453.539 3.028 0 40 JGAB Cc1ccccc1[C@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 6552204 OEYXYYSWOFOLBE-HFZDXXHNSA-N 487.560 3.398 0 40 JGAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O 8740139 CUXPNYORHZGEGG-SUMWQHHRSA-N 455.536 3.031 0 40 JGAB biogenic CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)(c2ccccc2)CC1 8790078 SCBPAOSXGHUPNU-SFTDATJTSA-N 499.608 3.022 0 40 JGAB biogenic CN1CCN(c2ccc(Cl)cc2NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1 8826328 AXZIQEXSKWDULM-UHFFFAOYSA-N 483.009 3.270 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)Nc1ccc(N2CCOCC2)cc1 8826447 ORVVUKMAGJGOLK-UHFFFAOYSA-N 487.585 3.407 0 40 JGAB O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 8882103 NJODFJIRVWCJHJ-GHTZIAJQSA-N 486.887 3.082 0 40 JGAB O=C(CN1C(=O)/C(=c2/sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1cccc(Cl)c1 8893613 ZFEGJXUWGPLUHR-QURGRASLSA-N 486.940 3.466 0 40 JGAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1 9191712 TZDLXACZQTZJIX-OAHLLOKOSA-N 465.941 3.395 0 40 JGAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)N2CCOCC2)cc1Cl 9238733 NZMYVAFTRULLFX-RTBURBONSA-N 471.970 3.225 0 40 JGAB CCc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)n1 9378937 QCHIUDDSTCBDJQ-UQBPGWFLSA-N 490.589 3.394 0 40 JGAB Cc1ccsc1CN(C(=O)COc1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCS(=O)(=O)C1 9431293 MOMFOHPGZUZEBM-SNVBAGLBSA-N 469.453 3.347 0 40 JGAB CCn1c(S[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9467110 RIQFQNKOMDEDET-CVEARBPZSA-N 460.625 3.322 0 40 JGAB O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1 9469009 GPLGRTKBWLPTEG-INIZCTEOSA-N 478.546 3.082 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 9491068 AFUZVENIHFATKJ-UHFFFAOYSA-N 459.549 3.271 0 40 JGAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9513324 VNUKFNZBZALCJT-SIBVEZHUSA-N 464.566 3.344 0 40 JGAB CC(C)CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519048 PEVUJGZPKPARED-CQSZACIVSA-N 460.376 3.493 0 40 JGAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1ccccc1 9637842 AVLHPRYVHRSZDZ-QHCPKHFHSA-N 451.592 3.414 0 40 JGAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc2c(c1)OCCO2 9641343 GTFKUPXIVAWYHR-AKJBCIBTSA-N 459.502 3.255 0 40 JGAB Cc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c(Cl)c1 9674823 SJLMYTSULCVSJZ-IRXDYDNUSA-N 476.718 3.343 0 40 JGAB O=C(N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1 9703661 PMWCLPSKYAPNME-XMMPIXPASA-N 495.576 3.220 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C)c1 9749469 ZACZRFPMEXCDCJ-HXUWFJFHSA-N 457.596 3.300 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 9835397 CCUALHLJEHXTGT-UHFFFAOYSA-N 460.559 3.218 0 40 JGAB CCSc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1 9851173 SFNOJNUMDJWPQM-UHFFFAOYSA-N 475.578 3.294 0 40 JGAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 10220682 HQELOYPVRLJNAR-UHFFFAOYSA-N 473.576 3.392 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1 11915519 ANVSKMJDFIVYMW-UHFFFAOYSA-N 496.589 3.304 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(Br)cc1F 11919097 IKGXDUNJVMMTFX-ZDUSSCGKSA-N 478.318 3.189 0 40 JGAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cc(C=O)ccc3OC)c2=O)CC1 12414393 VVGQMHLGEJKCEI-UHFFFAOYSA-N 497.617 3.427 0 40 JGAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 12536131 BNIJYQDGMKDKDN-UHFFFAOYSA-N 451.548 3.464 0 40 JGAB COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCC[C@H](c2nnc3ccccn23)C1 12545763 RATKNYCMFWYVPU-SFHVURJKSA-N 483.594 3.075 0 40 JGAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12567096 JAXDLZYZFYUVOY-HOTGVXAUSA-N 456.930 3.468 0 40 JGAB CN(Cc1cccc(F)c1)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 12732740 IJHUGIHSYKPBPH-UHFFFAOYSA-N 472.586 3.478 0 40 JGAB COc1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 12790008 IPDSAUJOUSRJHR-UHFFFAOYSA-N 471.000 3.241 0 40 JGAB C[C@@H](OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12871624 QJKGXWZCLUMIOI-SNVBAGLBSA-N 461.824 3.094 0 40 JGAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(Br)c(C(F)(F)F)c1 12988303 YYSLIPSDGXLKND-UHFFFAOYSA-N 482.256 3.478 0 40 JGAB CC(C)(C)C(=O)COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 12995528 LEBVRDZUGRONQT-UHFFFAOYSA-N 472.563 3.423 0 40 JGAB CC[C@@H](C)N(C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2)[C@H]1CCS(=O)(=O)C1 13038877 MXJSVFJNDQTPKK-MSOLQXFVSA-N 472.607 3.475 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cc2c(s1)CCCCC2 13117020 JCOAMSYREVJWRQ-UHFFFAOYSA-N 463.625 3.214 0 40 JGAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13501114 ZPDRYLNMQLSPHV-HXUWFJFHSA-N 452.559 3.282 0 40 JGAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(F)c(F)cc(F)c1F 13572218 RKPZBKVCXHUZFQ-WDEREUQCSA-N 471.501 3.481 0 40 JGAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 13858163 ICKZREALGPXADH-FQEVSTJZSA-N 473.595 3.124 0 40 JGAB COc1ccccc1CCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 14129617 MERKVAUICKBZJT-NRFANRHFSA-N 480.590 3.090 0 40 JGAB C[C@@H]1CCCCN1C(=O)CSc1nn2c(=O)c3c(nc2s1)CCN(Cc1ccccc1)C3 15414213 KGVLIJHSZYSUEW-MRXNPFEDSA-N 469.636 3.202 0 40 JGAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 16519449 YOUDXCMWWDAPMY-UHFFFAOYSA-N 487.803 3.476 0 40 JGAB Cc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C(=O)c4c[nH]c5ccccc45)nc32)c1 17135604 QDCJPELDBABXOM-UHFFFAOYSA-N 492.499 3.214 0 40 JGAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 19818348 GHTSQVGJBOXEOW-FGZHOGPDSA-N 467.522 3.292 0 40 JGAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 20462312 RLMHIDRORADAKC-LJQANCHMSA-N 460.596 3.129 0 40 JGAB Cc1c(CCC(=O)NCCCN2CCOCC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 20592270 WUBSDXBVVXXTQE-UHFFFAOYSA-N 452.551 3.498 0 40 JGAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccccc1 20636904 JEWROYZIFQSRGT-UXHICEINSA-N 474.483 3.234 0 40 JGAB COc1ccc(CN2CCN(CN3C(=O)N[C@@](C)(c4cc5ccccc5o4)C3=O)CC2)cc1F 22781775 UMAPHWSXIHAFBS-VWLOTQADSA-N 466.513 3.123 0 40 JGAB CCN1CCN(c2ccc(NC(=O)CN3CCN(Cc4nc5ccccc5s4)CC3)cc2)CC1 22809129 GUMLTFUFSWVESF-UHFFFAOYSA-N 478.666 3.195 0 40 JGAB COc1ccccc1CN1CCN([C@@H](c2ccc(C)cc2)c2nnnn2C[C@H]2CCCO2)CC1 22928892 WGRFPQYQGPWGAR-NOZRDPDXSA-N 462.598 3.076 0 40 JGAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 23053499 FVLKIRKNUJZMAS-QGZVFWFLSA-N 482.496 3.306 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610196 QYKUYOJXTDDWJZ-UHFFFAOYSA-N 475.586 3.488 0 40 JGAB COc1ccc(CC(=O)O[C@H](c2ccccc2C)C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 24985746 BIUHITDJEWKQTQ-OAQYLSRUSA-N 487.496 3.414 0 40 JGAB CS(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1 26130405 WVCWNDIWHZJPCU-IBGZPJMESA-N 480.512 3.459 0 40 JGAB O=C(c1ccc(Br)o1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 27662880 JTXIMGNNDFKUIK-VIFPVBQESA-N 467.135 3.227 0 40 JGAB Cc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31810161 HPROAQZXCUNKHB-VWLOTQADSA-N 460.534 3.438 0 40 JGAB COc1cc2[nH]cc(C(=O)OCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)c(=O)c2cc1OC 32922065 COBNTCKBPUMASK-UHFFFAOYSA-N 480.473 3.382 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1cc(Br)c(C(=O)NC[C@@H]2CCCO2)cc1Br 36022535 DSXYZOSLNWZOMJ-RYUDHWBXSA-N 490.192 3.029 0 40 JGAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(=O)(=O)N(C)C)c1 44874837 LNSHYZWVIUWNFS-UHFFFAOYSA-N 472.655 3.219 0 40 JGAB O=C1N[C@]2(CCCN(Cc3ccccc3)C2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1 48324297 JQEWHYHALUOIOL-VWLOTQADSA-N 468.001 3.006 0 40 JGAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(Br)cc4)ncn3n2)cc1 51316960 PLCRIFMEXZLDJM-UHFFFAOYSA-N 482.338 3.036 0 40 JGAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4nsnc4c3)cc2)CC1 57313362 HXQJTNHRXILXBD-UHFFFAOYSA-N 468.608 3.267 0 40 JGAB C[C@H](NC(=O)[C@@H](C)NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1 57464137 BTSDTKSPMCFTON-QRMBVLBGSA-N 471.623 3.153 0 40 JGAB C[C@@H]1CCCCN1C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503337 UEIGKIVDCDJFBR-CQSZACIVSA-N 452.902 3.267 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 59475220 HISQJZAINLICHO-UHFFFAOYSA-N 454.548 3.394 0 40 JGAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cc(Cl)ccc1F 72329700 VTROBCLAAWHRIY-UHFFFAOYSA-N 471.832 3.223 0 40 JGAB COc1ccc([C@@H]2C=C(c3ccc(Br)cc3)N=C3N=C(N4C(=O)CCC4=O)NN32)cc1 100433557 ORSHASBOSZNMPQ-SFHVURJKSA-N 480.322 3.235 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)cc1 222989787 LIJPGRZGKYSOSU-QHCPKHFHSA-N 452.532 3.010 0 40 JGAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCN(C)CC1 224761421 USMOXNNBGHKWMZ-LJQANCHMSA-N 471.623 3.216 0 40 JGAB CCCSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 224889320 MWSLTIXUMOHWRH-ZDUSSCGKSA-N 463.006 3.249 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225018721 RZZDXQRKIAWXFR-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 225186513 PUPGOHYABFQWQJ-FQEVSTJZSA-N 495.601 3.054 0 40 JGAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 225496036 OKPACXRPVJFCME-UHFFFAOYSA-N 473.595 3.265 0 40 JGAB Cc1ccccc1-c1noc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)n1 225556915 JACGDXXPGPCQBX-MRXNPFEDSA-N 474.970 3.416 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1 225853104 LPMKPZCTBJTNFD-UHFFFAOYSA-N 492.041 3.415 0 40 JGAB Cc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)on1 257252584 JVGSZQUSIVDHRV-QHCPKHFHSA-N 461.946 3.187 0 40 JGAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1 260897681 JYQBGKUNPITZRS-IBGZPJMESA-N 472.950 3.492 0 40 JGAB CN(c1ccccc1)c1ccc2c(c1)S(=O)(=O)N(C)CC1(CCN(C(=O)c3ccno3)CC1)CO2 306137676 RCWZGTSWFILTNI-UHFFFAOYSA-N 496.589 3.378 0 40 JGAB COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cccc(OC)c21 408609472 RMBLYYNPQMUZLO-UHFFFAOYSA-N 479.320 3.042 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408669361 WFDCGSNFKZNPTO-AIOUOIRPSA-N 472.541 3.204 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408956115 YRLWLGBXVLEFSJ-XQJRBFNUSA-N 484.961 3.079 0 40 JGAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(=O)N1Cc1ccccc1 524729361 QCADCNLAJKTUTI-LENLALOCSA-N 476.621 3.309 0 40 JGAB biogenic Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 924868 XDBPHCMMWWYPAK-UHFFFAOYSA-N 477.542 3.394 0 40 JGAB O=C(c1ccc(Br)cc1)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)C1 1335006 WYQPNUXTSYXJNM-QGZVFWFLSA-N 493.365 3.345 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 2630458 ASOYCDCYUXKQAJ-HXUWFJFHSA-N 457.939 3.487 0 40 JGAB Cc1cc(C)n(S(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccc(F)cc3)c(C)cc2C)n1 2707518 XLRVSBLZWVQFNG-UHFFFAOYSA-N 451.545 3.318 0 40 JGAB COCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2ccccc2c1=O 3236890 YIJKUZNPNCCEBU-UHFFFAOYSA-N 473.576 3.111 0 40 JGAB Cc1cc(=O)oc2cc(OC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)ccc12 3302704 SDHWVTURLTXYMY-UHFFFAOYSA-N 456.520 3.171 0 40 JGAB O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237445 MEACAACQYFVMMP-DZGCQCFKSA-N 450.413 3.224 0 40 JGAB biogenic,in-vitro CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6462203 SALICJWRADRQIL-IBGZPJMESA-N 499.568 3.362 0 40 JGAB O=C(NCc1ccc(F)cc1)c1ccc2c(O)c(S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 8589480 SINRQCFDLBXXTL-UHFFFAOYSA-N 452.463 3.136 0 40 JGAB COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)c1 8917763 MZXVKJHDTHLDEJ-WNCULLNHSA-N 499.571 3.157 0 40 JGAB biogenic Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 8934169 PRVXVPXXJNVZCF-UHFFFAOYSA-N 461.541 3.080 0 40 JGAB Cc1ccccc1-n1ncc2c(O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc21 9018901 FXEQAMXIMFEOGH-UHFFFAOYSA-N 460.563 3.270 0 40 JGAB O=S1(=O)C[C@@H]2N=C(SCc3c(F)cccc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1 9060617 GPGZNBAFBXHUDV-HOTGVXAUSA-N 454.932 3.483 0 40 JGAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccncc1)CC2 9061184 MTQMGDWEGBMXFM-AREMUKBSSA-N 474.561 3.462 0 40 JGAB C[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccnc1 9157802 SJONIGQPPJYAHT-UZLBHIALSA-N 465.579 3.385 0 40 JGAB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 9223510 GEEKVZWNWNFGOW-VMPITWQZSA-N 460.284 3.213 0 40 JGAB Cc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)c(C)c1 9303470 NEYWIRIIBUUNCT-OAHLLOKOSA-N 467.551 3.461 0 40 JGAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9387050 BBOYVMIWYQJJGW-VXKWHMMOSA-N 465.575 3.348 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)C1CCCCC1 9391632 KXYUFZAEVCHXCQ-MJGOQNOKSA-N 455.580 3.175 0 40 JGAB Cc1nn(CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)c(C)c1S(=O)(=O)N1CCOCC1 9415611 SYTBEYFNILGEDI-IBGZPJMESA-N 484.622 3.431 0 40 JGAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)s2)cc1 9630890 GJAUYKJQLKGOAS-UHFFFAOYSA-N 493.570 3.474 0 40 JGAB Cc1c(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 9632738 DGGQATNKYMRVAR-VAWYXSNFSA-N 470.323 3.442 0 40 JGAB COc1ccc(CCNC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)cc1OC 9659267 BPXFTVYUKBNDGH-UHFFFAOYSA-N 469.519 3.043 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1 9865577 PWNOQJSDGODKJG-UHFFFAOYSA-N 471.608 3.244 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 9942511 ORTJKPIHKVWBGJ-UHFFFAOYSA-N 471.048 3.464 0 40 JGAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)OCC)cc2)ccc1N1CCCC1 10009903 GHFCQFQXYSSYOK-UHFFFAOYSA-N 459.568 3.404 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C3=Cc4cc(Cl)ccc4OC3)CC2)cc1 10113966 HORJPAQCMDCXMO-UHFFFAOYSA-N 489.981 3.044 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)sc2c1CCC2 11914134 BDEGFDMYANHDKF-INIZCTEOSA-N 482.537 3.083 0 40 JGAB CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)c(OC)c2)SCC3)s1 12140692 OSMJGUNIWLULIS-UHFFFAOYSA-N 491.620 3.043 0 40 JGAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12481258 XIMCELCHLKRTRP-OFVILXPXSA-N 479.556 3.378 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1c[nH]nc1-c1ccc2c(c1)OCCO2 12556807 QYBGJBSELRVKKW-UHFFFAOYSA-N 471.311 3.287 0 40 JGAB Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)cc1S(=O)(=O)N1CCCCC1 12627962 UPCLROWRNNQIAX-QFIPXVFZSA-N 452.580 3.423 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)cc2)CC1 12824633 VVMSOMMBXXBUBU-SFHVURJKSA-N 450.601 3.444 0 40 JGAB COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 13072204 KHMGLYKGTZRFSB-OALUTQOASA-N 487.622 3.451 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@@H]1COc2ccccc2O1 13117392 VXPWDYGWWWGEJY-DEOSSOPVSA-N 496.541 3.278 0 40 JGAB CCCCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13151088 XNPVWOZWGXBGLG-HXUWFJFHSA-N 488.610 3.369 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1 13163278 RCDNFWXRVWINPE-UHFFFAOYSA-N 498.630 3.254 0 40 JGAB Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C)C3 13510591 IGTLYJWPJVHBLM-SECBINFHSA-N 457.581 3.109 0 40 JGAB CCn1c(SCC(=O)NC2=NCCS2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 13568112 PSYQVNOGTZIJSA-JTQLQIEISA-N 487.438 3.407 0 40 JGAB Cn1c(=O)n(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc21 14080512 PHLUCKDNAGTOGZ-UHFFFAOYSA-N 476.986 3.197 0 40 JGAB CCOc1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1S(=O)(=O)N1CCCC1 14185168 WZMIYMJKXODZDV-UHFFFAOYSA-N 498.605 3.225 0 40 JGAB COc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 15898267 UEKJPVJHMJBJFP-UHFFFAOYSA-N 488.562 3.243 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214039 GSZFQLJWKZCIKQ-JOCHJYFZSA-N 472.948 3.472 0 40 JGAB Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20478148 ZXKVQSXOCGTLBN-UHFFFAOYSA-N 472.505 3.357 0 40 JGAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)c(C)c1 20486903 MCHCZNRTCXDWDY-UHFFFAOYSA-N 475.530 3.311 0 40 JGAB COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1OC 22515153 HGDLUMGOKXHEKZ-DEOSSOPVSA-N 482.558 3.118 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 22931112 BNDXRHMMOGTZEY-NDEPHWFRSA-N 470.573 3.317 0 40 JGAB COc1ccc(Cl)cc1CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1 25203834 GRLIONMRZIWNRZ-UHFFFAOYSA-N 451.901 3.091 0 40 JGAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1 26108998 MBGZQHGYZWGYHX-UHFFFAOYSA-N 491.437 3.337 0 40 JGAB CC(=O)c1cccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640259 HEXJAPAUKMNSCI-NHCUHLMSSA-N 471.604 3.220 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2C)cc1 33287597 OKEGPWUNCUKNAN-UHFFFAOYSA-N 480.546 3.341 0 40 JGAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)CC1 48990594 DMQACLQIZIILOO-NRFANRHFSA-N 451.571 3.278 0 40 JGAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3[nH]ncc3c2=O)cc1 51316456 DFPQFCQHRBPKEN-UHFFFAOYSA-N 481.534 3.256 0 40 JGAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc(=O)n(Cc2ccccc2)n1 58268444 KVTGLFOSHGJOSZ-NHCUHLMSSA-N 452.555 3.296 0 40 JGAB CN(Cc1nccn1CC(F)(F)F)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 60376526 CDKQRIHWPZDHPN-GFCCVEGCSA-N 459.266 3.219 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)c1 100398870 XECXNOVHYRPJQF-FYSHCQJKSA-N 474.513 3.355 0 40 JGAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3CCc4ccccc4C3)c1=O)CC2 100796971 BTRPTHAWLTZIAP-UHFFFAOYSA-N 462.546 3.479 0 40 JGAB biogenic COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 101275131 HOVJRDYMVQNULC-DLBZAZTESA-N 483.282 3.001 0 40 JGAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc[nH]4)c(=O)n32)cc1 102443097 ACYXEMJAGAYYQO-JDCXBEBJSA-N 470.554 3.211 0 40 JGAB Cc1cccc(NC(=O)[C@@H]2CCCN(CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)C2)n1 106531850 OCEOSVMMVZINGH-OPAMFIHVSA-N 475.471 3.008 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccco2)cc1 222716937 DUAPHRGTPIPSFY-FQEVSTJZSA-N 497.617 3.244 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222855370 QSUCTYUCUYIDJH-GOSISDBHSA-N 495.601 3.301 0 40 JGAB C[C@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224385583 JBTNALBECWAWON-KRWDZBQOSA-N 466.987 3.477 0 40 JGAB O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccs3)no2)s1)c1ccccc1Cl 224999975 NQCVCTARSXDMRQ-UHFFFAOYSA-N 482.956 3.034 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccc(Cl)cc3)CC2)cc1 225498711 NZZDJQIOCYNQMU-UHFFFAOYSA-N 450.988 3.498 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4cccc(C)c4)no3)CC2)cc1 225502472 GDBZXILMCHLPRN-UHFFFAOYSA-N 484.578 3.113 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)c2cccc(N3CCCCC3)c2)[C@H]1c1ccccc1 257223305 DWUNMJRCWDTNBZ-SDHOMARFSA-N 462.594 3.226 0 40 JGAB COc1ccccc1N(CCCC(=O)NCCCN1c2ccccc2C[C@H]1C)S(C)(=O)=O 260843327 QIPZSLPSLRKVDO-LJQANCHMSA-N 459.612 3.199 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1C 408559849 ZKXRZAZKDLPUDO-GOSISDBHSA-N 459.568 3.392 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(C)c1 408636028 OTKZNETZKBSRGP-UHFFFAOYSA-N 480.030 3.373 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1Cl 409222952 YGCMBGHCDOLZCD-UHFFFAOYSA-N 473.378 3.365 0 40 JGAB O=C1CN(C(=O)c2ccc(NC(=O)CCn3ccc4ccc(Br)cc43)cc2)CCN1 1565524956 SZNSWYKWAPBIEZ-UHFFFAOYSA-N 469.339 3.005 0 40 JGAB COc1ccc(CC(=O)NC[C@H]2CC[C@@H]3CN(C(=O)NC(C)C)c4ccccc4CN23)cc1F 1565554378 YRWYJZVKSAJMNI-NHCUHLMSSA-N 468.573 3.464 0 40 JGAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 937636 RQHDIMCQNMIGMD-UHFFFAOYSA-N 469.563 3.313 0 40 JGAB COc1cc2c(cc1OC)[C@H]1Cc3c(cnc4cc(-c5cnn(C)c5C(F)(F)F)nn34)C(=O)N1CC2 1393604 CZUDKWUMDPRZRF-QGZVFWFLSA-N 498.465 3.462 0 40 JGAB Cc1nn([C@H](C)C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Br 2777528 LKKXHYZKYJJNAF-GXSJLCMTSA-N 464.389 3.490 0 40 JGAB Cc1c(Cl)cccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3317484 WCVVRPAKTSBXPZ-UHFFFAOYSA-N 456.973 3.293 0 40 JGAB O=C(O)C1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CC1 3320278 PAKHSFPFFHMWGO-UHFFFAOYSA-N 469.588 3.351 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OC)ccc1C 3426440 IBBJUEMAUFXQEJ-UHFFFAOYSA-N 496.607 3.286 0 40 JGAB Cc1ccccc1-n1c(S[C@H](C)C(=O)NCCc2cccs2)nnc1N1CCOCC1 8710741 WVYFDFUERADNHL-QGZVFWFLSA-N 457.625 3.313 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1 8720272 WPMPXBZQAMMAFI-HNNXBMFYSA-N 498.513 3.409 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCCn2ccc3ccccc32)c1 8745035 JKRUDFXCUOJKTQ-UHFFFAOYSA-N 498.649 3.329 0 40 JGAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc(-c3cccc(Cl)c3)n2N)n1 8754048 WGHHGWORXRERNQ-UHFFFAOYSA-N 471.930 3.177 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 8952472 SYVGNPVBGMUUOZ-WIYYLYMNSA-N 461.628 3.478 0 40 JGAB biogenic CCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)cc1 8995157 YDIKZHMLEGLXSZ-UHFFFAOYSA-N 488.544 3.441 0 40 JGAB Cc1ccccc1C(=O)N1CCC(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)CC1 9014758 FOJSXNWMKWFCHW-HXUWFJFHSA-N 479.577 3.254 0 40 JGAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc(=O)n2cc(Br)ccc2n1 9174462 WXBZEHMAPZGJDI-UHFFFAOYSA-N 485.260 3.426 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1 9288738 WLGFQRQGIMHRTC-HNNXBMFYSA-N 486.575 3.334 0 40 JGAB COc1ccc([C@@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 9348483 PEHZSNWZQWTUKR-QFIPXVFZSA-N 451.910 3.487 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519481 HJVRTNFBHLUJRZ-LJQANCHMSA-N 475.545 3.183 0 40 JGAB COc1ccc(N(CC(=O)c2cc(C)n(C)c2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9544991 VRMVTNOXKGYGPL-UHFFFAOYSA-N 470.547 3.500 0 40 JGAB COCCN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccc(F)cc2)CCCC1 9562351 KIRDAGLWSKITDR-UHFFFAOYSA-N 481.524 3.238 0 40 JGAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2SCc2ccccc2)n(C)c1=O 9605367 AZZVGTNLLHTHNG-UHFFFAOYSA-N 463.563 3.145 0 40 JGAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H](c1ccccc1)c1cccs1 9620572 KYSYGNOCDCHEPT-DEOSSOPVSA-N 487.622 3.489 0 40 JGAB Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12 9631652 SISDLYHQQHGJSH-UHFFFAOYSA-N 457.577 3.295 0 40 JGAB O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCN(S(=O)(=O)c2ccccc2)CC1 9634270 SDPMQKHGCYESTD-UHFFFAOYSA-N 488.660 3.195 0 40 JGAB Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 9667761 IILICYKOLVSDOO-UHFFFAOYSA-N 455.001 3.191 0 40 JGAB COC(=O)c1ccc(C)c(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10366028 BPAJVHJITMFIEQ-ZDUSSCGKSA-N 454.932 3.237 0 40 JGAB Cc1ccc(OCC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(Br)c1 11451439 XGBYTHFWTACAMB-UHFFFAOYSA-N 473.414 3.167 0 40 JGAB Cc1cc(Br)ccc1NS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C 11906451 DBXZQWCMEHYZCI-UHFFFAOYSA-N 487.397 3.242 0 40 JGAB CCOc1cccc2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 12140817 SRPSADOULIJKGI-UHFFFAOYSA-N 461.609 3.454 0 40 JGAB O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1cccc(C(F)(F)F)c1 12360188 RXKJZCINGSVHLX-UHFFFAOYSA-N 459.424 3.131 0 40 JGAB biogenic,in-vitro Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1 12473057 IBTPHWNKNBLVEI-JJVXONKQSA-N 483.634 3.471 0 40 JGAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C)o2)CC1 12521710 LQLCNSJOSSNUGX-UHFFFAOYSA-N 460.600 3.157 0 40 JGAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 12523014 KWPJEJFZOACJLX-WZONZLPQSA-N 498.649 3.446 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3ccco3)N(C)C)ccc2Cl)C1 12784675 VXPAFVRYQWSTSR-CRAIPNDOSA-N 453.992 3.386 0 40 JGAB O=C(c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12816715 SDFFVSPWEZPYFR-UHFFFAOYSA-N 471.362 3.301 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1 13031873 MGMQXDWJJHBNOS-WOJBJXKFSA-N 455.624 3.484 0 40 JGAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13121113 SUXPHHYNFINAGR-UHFFFAOYSA-N 462.597 3.016 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 13164761 BGXIMZJSAKGRQY-QPPBQGQZSA-N 463.515 3.150 0 40 JGAB CCN(CC)C(=O)[C@@H](c1ccccc1)N1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 13164972 JFUKQZKCCRIZOZ-PXDATVDWSA-N 451.523 3.225 0 40 JGAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13407518 SOMMBGDARBYMEV-HXUWFJFHSA-N 463.563 3.274 0 40 JGAB CC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13496006 NYMHKNFWXYCVCZ-DEOSSOPVSA-N 460.582 3.401 0 40 JGAB Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)c1 13501995 IPKWOTNMLWVTEI-UHFFFAOYSA-N 480.546 3.249 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2sccc2C)cc1S(=O)(=O)N1CCCCC1 14358931 CLTWXSUYDROBLO-UHFFFAOYSA-N 452.554 3.035 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)C1=COCCO1 14585216 FSYNCHHBJQBDAG-UHFFFAOYSA-N 464.462 3.019 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1F 15019048 UBDHVYFOQACHIH-CQSZACIVSA-N 455.515 3.480 0 40 JGAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1F 15019049 UBDHVYFOQACHIH-AWEZNQCLSA-N 455.515 3.480 0 40 JGAB COc1cc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)cc(Br)c1OC(C)=O 16732742 HPXDSAQWMBRAKQ-ZSOIEALJSA-N 478.349 3.124 0 40 JGAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 18099829 YJGYHPPKIYKRCE-LPHOPBHVSA-N 498.605 3.061 0 40 JGAB COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC 19084830 SISOYOIFXLDGMB-HSZRJFAPSA-N 474.565 3.435 0 40 JGAB O=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc(N2CCCC2=O)c1 19356368 URVPZYOQNQHMEF-UHFFFAOYSA-N 475.467 3.338 0 40 JGAB COc1ccc(OCCNC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 20397445 JDKYAVHGJNUIHT-LJQANCHMSA-N 469.563 3.036 0 40 JGAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 20459280 AXCBJSYPODYIRW-UHFFFAOYSA-N 457.596 3.192 0 40 JGAB COc1ccc([C@H](CNC(=O)CCc2nc(-c3ccc(C)cc3)no2)N2CCOCC2)cc1OC 22703120 PZRFVHHKVHVSBZ-NRFANRHFSA-N 480.565 3.185 0 40 JGAB O=c1cc(CN2CCN(Cn3c(SC(F)F)nc4ccccc43)CC2)nc2ccccn12 22924023 NQLKAHAHJVAWNN-UHFFFAOYSA-N 456.522 3.134 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 23529983 WQIRSMOBTRVQLS-UHFFFAOYSA-N 470.378 3.416 0 40 JGAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 24971569 YEKVRAVWVUTJLD-HNNXBMFYSA-N 471.608 3.324 0 40 JGAB NC(=O)[C@H]1CN(C(=O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c2ccccc2O1 25037085 DOJCCKWNOBJCJD-LJQANCHMSA-N 470.982 3.409 0 40 JGAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)c2)no1 29870186 HORVYZLTJSMBEZ-UHFFFAOYSA-N 451.508 3.242 0 40 JGAB CC(C)(C(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)CC1)c1ccccc1 31245120 KOZJOADXUNKJJY-LJQANCHMSA-N 453.608 3.249 0 40 JGAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)CSc3nc4ccccc4n3CC(C)C)C2=O)c1 32857698 CAHUNHBPWITNJQ-DEOSSOPVSA-N 481.578 3.291 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C)c(=O)n2Cc1ccccc1 34868390 WEFVLLVZTUHAGJ-SBHAEUEKSA-N 465.598 3.005 0 40 JGAB COc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 35105378 SEBSKIZBUQYICJ-AWEZNQCLSA-N 455.540 3.054 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478377 STSGAUOEQADPGX-QFIPXVFZSA-N 472.948 3.472 0 40 JGAB O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1CCN(C(=O)c2cnccn2)CC1 72280575 FBXJQDRNTRVWFU-UHFFFAOYSA-N 458.547 3.243 0 40 JGAB CCS(=O)(=O)[C@](Br)(I)[C@H](O)c1cccc(Cl)c1 96521084 KDPWRKWDBNZDNT-NXEZZACHSA-N 453.523 3.292 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223677328 HJXCZUHCMHPHCT-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 224479695 AQRYANVDPKQQDC-HXUWFJFHSA-N 466.987 3.360 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224643600 FDEVUNFTXFJSTC-QGZVFWFLSA-N 466.003 3.050 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225062261 DZWFHUMTQWYGDF-OAHLLOKOSA-N 483.999 3.445 0 40 JGAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 225257664 NJOQVTOSIDGNMA-CYBMUJFWSA-N 462.553 3.156 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225435341 KVENYAOKWXQMMQ-FGZHOGPDSA-N 487.666 3.444 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 225468068 HXPXJSWYFGAXEK-OAHLLOKOSA-N 461.356 3.316 0 40 JGAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c(NS(C)(=O)=O)c1 225493171 OAKJOQWVWJLPHO-SFTDATJTSA-N 471.608 3.460 0 40 JGAB O=C1COCC(=O)N1CCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257210676 BVRIJTYMXTZGHX-HXUWFJFHSA-N 475.467 3.130 0 40 JGAB O=C1CO[C@]2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)CN1c1ccc(F)cc1 257283134 OWWKBFIRPNSYLP-DEOSSOPVSA-N 456.489 3.048 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 261029243 WZDJHAGGGWRUKQ-QGZVFWFLSA-N 495.592 3.371 0 40 JGAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC)CC2=O)cc1 408581317 SJKPOPYQWHUQLP-INIZCTEOSA-N 488.382 3.436 0 40 JGAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)c3cncnc3)Cc3ccccc31)N2Cc1ccccn1 643567850 ZTNXKFUTJALKOH-LOSJGSFVSA-N 470.577 3.304 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 831288 IRRGJGCIACZZCV-ZRELAVNMSA-N 498.988 3.469 0 40 JGAB Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)N(CC(=O)NC1CCCC1)c1ccccc1 906587 JTGOPMIRBSJKPT-UHFFFAOYSA-N 469.611 3.493 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2055783 QVDORCPKUVXEHZ-FNGUVFISSA-N 468.962 3.460 0 40 JGAB CN1C(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)N(NC(=O)c2cccc(F)c2)C1=S 2223922 FVKNUGRXHGXFDE-HNNXBMFYSA-N 469.325 3.234 0 40 JGAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)c(=O)n(C)c1=O 3361401 IDZPWMQNCSGUQE-UHFFFAOYSA-N 496.637 3.312 0 40 JGAB CCCn1nc(C(=O)OCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)c2ccccc2c1=O 3485402 FOQVSZQOCYRNPB-UHFFFAOYSA-N 499.545 3.351 0 40 JGAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)Nc2ccc(F)cc2)C(=O)[C@]31C 8952486 WQZQIFAVMFVVHE-RZFZLAGVSA-N 450.470 3.378 0 40 JGAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(OCc2cscn2)cc1 8965615 ZSXZOYIFMPLSGA-IBGZPJMESA-N 474.608 3.167 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 9125398 SFLSTXKEAMOHKO-JOCHJYFZSA-N 499.633 3.348 0 40 JGAB O=C(O[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3 9165283 KXYMBHKMEVGPEZ-QHCPKHFHSA-N 489.553 3.219 0 40 JGAB Cc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)c1 9406708 BJNSLWWCFTUSAJ-UHFFFAOYSA-N 466.339 3.168 0 40 JGAB CCc1nc2ccccc2n1CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9477431 SJOOSADSGOWEFF-UHFFFAOYSA-N 476.968 3.147 0 40 JGAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(F)cc1F 9519690 YQBNZGLLPREJLX-UHFFFAOYSA-N 475.517 3.344 0 40 JGAB CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H]3CN(C(C)=O)c4ccccc4O3)n2)s1 9593070 KMPDPUNJRXMPJV-SFHVURJKSA-N 456.549 3.260 0 40 JGAB COc1ccc(-c2cc(NC(=O)CCNC3=NS(=O)(=O)c4ccccc43)ccc2OC)cc1 9610080 XILUUNDCUXJDQQ-UHFFFAOYSA-N 465.531 3.438 0 40 JGAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccc(-n2cnnn2)cc1 9633494 OOUIUGUZUDNEFX-HXUWFJFHSA-N 476.880 3.443 0 40 JGAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1ccc(S(C)(=O)=O)cc1 9666888 JHQAIERTRDDEST-GOSISDBHSA-N 498.626 3.328 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)Oc3coc(CSc4ncccn4)cc3=O)CC2=O)cc1C 9829332 GPVDYOMHBHAXQX-MRXNPFEDSA-N 451.504 3.297 0 40 JGAB O=C(O[C@H](C(=O)Nc1ccccc1F)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 9972711 ISHZQMBZHRFHGV-VQTJNVASSA-N 451.406 3.300 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2cccc(C(=O)NC3CC3)c2)n1 11034758 XCNJZXOXMQRMES-UHFFFAOYSA-N 463.567 3.270 0 40 JGAB O=C(NCCc1nnc2ccccn12)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 11915308 JFUJXXBGIZGVHR-UHFFFAOYSA-N 461.956 3.218 0 40 JGAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)c(-n2nc3ccccc3n2)c1 12447395 RVVLZTYJOPJZFI-UHFFFAOYSA-N 477.546 3.069 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2cn3ccsc3n2)cc1 12540290 QXTWKQREIOOXAR-XMMPIXPASA-N 473.514 3.231 0 40 JGAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N1c2ccccc2C[C@H]1C 12798392 MZIUYTUSHOAPBS-IAGOWNOFSA-N 474.554 3.136 0 40 JGAB COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCSc1ccc(Br)cc1 12809492 NOJKMLPFQKGFJB-UHFFFAOYSA-N 459.387 3.487 0 40 JGAB Cn1c(=O)n(CCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c2ccccc21 12857396 RXIDZWGYHOUOPO-UHFFFAOYSA-N 463.563 3.329 0 40 JGAB NC(=O)c1ccc(NC(=O)CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 12871240 VGVBMOXSAZXYPH-UHFFFAOYSA-N 455.868 3.004 0 40 JGAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc12 12916687 ZEDUHJUSGQTWLW-FQEVSTJZSA-N 468.579 3.187 0 40 JGAB CCc1sc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)OC)C3)cc2)cc1C 13001396 AQRZTRIMUHPMCI-HNNXBMFYSA-N 450.582 3.445 0 40 JGAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCC[C@@H]1C)c(=O)n2Cc1ccccc1 13039233 SNXRXDRJWMUGIJ-FPOVZHCZSA-N 465.598 3.149 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 13121005 ODPDRVDPDRQYKN-UHFFFAOYSA-N 475.586 3.391 0 40 JGAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 13141681 NJXJHEOIYWNXFO-UHFFFAOYSA-N 479.624 3.062 0 40 JGAB COc1ccc([C@H](CNC(=O)CN2CCN(c3ncccn3)CC2)c2c[nH]c3ccccc23)cc1 13164348 BYXNELKYWXBEDV-QHCPKHFHSA-N 470.577 3.037 0 40 JGAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NC(=O)Nc1ccc2c(c1)OCO2 13296426 TUAPJWRZVFFURK-UHFFFAOYSA-N 466.454 3.124 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503120 MMYPVKXGWRYHOG-OAQYLSRUSA-N 495.642 3.422 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccc(C)o1 13508359 SZHKYSXMWFZQFB-RUZDIDTESA-N 491.548 3.269 0 40 JGAB Cc1csc(CC(=O)N2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)n1 14068439 PBVJJJNCNUWMKO-QFIPXVFZSA-N 475.570 3.433 0 40 JGAB COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 14246860 OCQXGUUJROOUIF-IBGZPJMESA-N 488.606 3.464 0 40 JGAB Cc1nc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)CC2)cs1 14380882 WPUUVFMSPRPINH-UHFFFAOYSA-N 482.631 3.161 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(Br)cc1 16682437 BRMUWNFFKBRGIG-YWFITGJYSA-N 499.386 3.266 0 40 JGAB CC(C)n1cc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839057 HLQOINDSDCMXBM-UHFFFAOYSA-N 499.571 3.083 0 40 JGAB O=C1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 19821490 LTXBFYFNKRSKAC-OAHLLOKOSA-N 467.888 3.190 0 40 JGAB CC(C)Oc1ccc(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 20488854 WZCKOUKTKBDHMJ-OAQYLSRUSA-N 466.987 3.403 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)N(C)c1ccccc1 22827934 VDEFOLCDMHOGSN-LJQANCHMSA-N 466.607 3.262 0 40 JGAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccncc3)CC2)c1 23967910 HNZWWHFOERQDQR-FQEVSTJZSA-N 476.602 3.180 0 40 JGAB COc1ccc(NC(=O)c2ccc(CN3C(=O)C(=O)N(C)C3=O)cc2)cc1Cc1ccccc1 24836642 ZRTIPSQTEKYTDW-UHFFFAOYSA-N 457.486 3.459 0 40 JGAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1 32882117 NOCFQBSTZXKDQD-OAQYLSRUSA-N 490.025 3.312 0 40 JGAB COc1cc(Br)c(S(=O)(=O)Nc2cc(NS(C)(=O)=O)ccc2Cl)cc1OC 32913162 MQKLSRJYPUEEBL-UHFFFAOYSA-N 499.792 3.292 0 40 JGAB O=C(CCc1cccc(Br)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32987848 GJJGELSHHMZMPY-UHFFFAOYSA-N 451.386 3.056 0 40 JGAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 36086236 UJXAHLAIENCBSG-AEFFLSMTSA-N 465.645 3.051 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccsc2-n2cccc2)CC1 40155033 MQYNVNYQDSDVSZ-UHFFFAOYSA-N 487.603 3.043 0 40 JGAB O=C(c1cccs1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1 41077375 LFGHWCBQKSTTDH-UHFFFAOYSA-N 471.995 3.491 0 40 JGAB CC(=O)NCC1CCN(C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CC1 48289988 MLPJMBOVTCBLCD-UHFFFAOYSA-N 452.580 3.198 0 40 JGAB CC(=O)N1c2ccccc2C[C@H]1CN(CCn1cccn1)CC(=O)N1c2ccccc2C[C@@H]1C 70037144 VQYNKYIYCFYYAU-RDPSFJRHSA-N 457.578 3.141 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC2CCN(CC3CCCCC3)CC2)c1 71840008 IKXSTIGNVFHBPF-UHFFFAOYSA-N 476.687 3.312 0 40 JGAB CC(=O)c1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100281583 WUZSCEDHOLDQTQ-RJQIIPCNSA-N 455.510 3.459 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100984267 UNFOMINMFWLGSO-XPOUIUQRSA-N 470.525 3.076 0 40 JGAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)cc1Cl 101168523 ZEHUSZRVNVBJSK-PMACEKPBSA-N 455.902 3.404 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 223630086 CHUBUVAAJIFUOJ-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223697745 RWDYRFIRKLCUPZ-QGZVFWFLSA-N 480.030 3.222 0 40 JGAB COc1cccc(N(CCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1 223759697 OLSCQGIQPWUUFI-UHFFFAOYSA-N 475.611 3.353 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224719986 YPDVERDGQCMUCI-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 224955667 DOCLTHWIEYUWPX-NRFANRHFSA-N 459.568 3.314 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225041849 WIVARJRZOBODKB-LEWJYISDSA-N 473.639 3.256 0 40 JGAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 225258761 DSKBZCQXDNGARF-KRWDZBQOSA-N 499.416 3.491 0 40 JGAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1 225390440 JGDKMTOZNIJRGN-RTWAWAEBSA-N 471.608 3.078 0 40 JGAB COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226011577 PJSAYZZNSRKILK-UHFFFAOYSA-N 478.578 3.027 0 40 JGAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@@H]21 257239162 HOEMUINNPWTIFM-YONGWMJJSA-N 477.561 3.317 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260843183 OVHOEJFNUKRMOW-CVEARBPZSA-N 450.557 3.134 0 40 JGAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1cc(C)cc(C)c1)S(C)(=O)=O 260886008 CFGIWGQVZRETAT-MRXNPFEDSA-N 454.976 3.315 0 40 JGAB Cc1cccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 260901844 OPPVXKVTPHKNIN-FQEVSTJZSA-N 452.532 3.147 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408621428 LHHUKYKXXSNANC-UHFFFAOYSA-N 480.030 3.407 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Br)cc1 408623579 YDJNLFIPPKKKMV-VMPITWQZSA-N 492.439 3.073 0 40 JGAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1 408660235 NBKRZHDZWTWKPS-SFHVURJKSA-N 454.523 3.363 0 40 JGAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 409091094 TXXRWDRMVOCPHI-VBEHJTROSA-N 458.467 3.441 0 40 JGAB CCC[C@@H]1N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2C(C)=C1C(=O)OCC 409331124 FADLNFXDMKCXCW-QDECMSLZSA-N 455.363 3.347 0 40 JGAB CCCc1onc(C)c1C(=O)N1CC[C@@]2(C1)c1cccn1-c1ncccc1N2CC(=O)NC(C)C 585107138 PWOGISRIAOUFSN-AREMUKBSSA-N 476.581 3.207 0 40 JGAB CC(=O)N1CCCN(c2nnc(-c3ccc[nH]3)n2CCc2ccc(OC(F)(F)F)cc2)CC1 1690819532 FHIVCKSJWAHYJJ-UHFFFAOYSA-N 462.476 3.473 0 40 JGAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1Cl 931590 ZSRMVBSSQMQCLY-UHFFFAOYSA-N 475.014 3.292 0 40 JGAB Cc1c(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2131248 QDRDQVQELXPBPP-PEBXRYMYSA-N 490.512 3.356 0 40 JGAB biogenic CCCCOc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)CCCC1 2146593 CFWDJJGYLRUXCE-HBFSDRIKSA-N 460.596 3.309 0 40 JGAB biogenic CCOc1ccc(NCCn2c(Nc3ccc(OCC)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 2331630 FVCLDTIVCOEEFC-UHFFFAOYSA-N 464.526 3.076 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 3303850 JQOLIMZTOZQKFO-UHFFFAOYSA-N 466.559 3.065 0 40 JGAB Cc1ccc(OCCn2c(SC[C@@H](O)COc3ccccc3)nc3c(N)ncnc32)cc1 3635483 RTZIPRMBDHEMKA-KRWDZBQOSA-N 451.552 3.328 0 40 JGAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134032 XWCCHTFRPZHKRK-QGZVFWFLSA-N 470.524 3.198 0 40 JGAB Cc1ccc(-n2c(SCC(=O)Nc3ccnn3C3CCCC3)nnc2N2CCOCC2)cc1 8725981 JSSHQILAQDBQER-UHFFFAOYSA-N 467.599 3.455 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8818859 FJTQOBRLTFUFJH-BHTYKIPZSA-N 476.554 3.091 0 40 JGAB C[C@H]1CSC(N(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccc(Cl)cc2)=N1 9125662 AFIDBHVKWRTCMF-LFVRLGFBSA-N 484.965 3.394 0 40 JGAB COc1ccc(-c2noc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)C(C)C)n2)cc1 9194102 WTPNDHVDWJHVCG-UHFFFAOYSA-N 492.985 3.456 0 40 JGAB COc1ccccc1OCc1nnc(SCC(=O)Nc2nncs2)n1-c1ccccc1 9264542 IBWQVIUOUHKIKB-UHFFFAOYSA-N 454.537 3.437 0 40 JGAB Cc1ccc(CNC(=O)Cn2c(=O)n(CCC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)cc1 9409773 ILGKGRJFNCDFRW-UHFFFAOYSA-N 494.548 3.017 0 40 JGAB O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 9412939 DEFYOUPFXKBPPF-OAQYLSRUSA-N 490.647 3.093 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9459194 CEIJQWCIFKWJSA-QHCPKHFHSA-N 485.606 3.034 0 40 JGAB CCCCn1c(=O)c(CCC(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc21 9493281 DJLOBRFPLRLUFS-UHFFFAOYSA-N 471.579 3.123 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 9510098 MENIAGHACBJWQF-FQEVSTJZSA-N 463.559 3.499 0 40 JGAB CCNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 9578672 LMVZEBZYRNYUBB-UHFFFAOYSA-N 455.631 3.265 0 40 JGAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Nc1ccc2c(c1)OCO2 9634507 OUARKXSEDAVZRM-OAQYLSRUSA-N 476.485 3.435 0 40 JGAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 9692324 WMXLBCDWZMPIJK-KBPBESRZSA-N 464.397 3.267 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 9797239 KBAICJZSBZJURU-UHFFFAOYSA-N 480.908 3.026 0 40 JGAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccccc1C(F)(F)F 9827591 IASJYVVZWVCBKD-UHFFFAOYSA-N 456.490 3.184 0 40 JGAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCOC)cc1 9934038 YHQMJMJQWPJPML-NRFANRHFSA-N 455.511 3.296 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 10282978 KHYLPFGSYRYSSI-IBGZPJMESA-N 476.599 3.479 0 40 JGAB O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1ccc(F)c(F)c1 11665960 STZAUFWBTZEKMG-UHFFFAOYSA-N 481.482 3.000 0 40 JGAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 12477003 NUKDFKICUZNWFU-SFHVURJKSA-N 469.567 3.024 0 40 JGAB COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2nccn2C)c1 12520244 NBOLDVUSIKTOBZ-DEOSSOPVSA-N 496.633 3.352 0 40 JGAB COc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1NS(=O)(=O)c1ccc(F)cc1 12532485 MKXUCEYRFUMXBU-OAQYLSRUSA-N 458.467 3.414 0 40 JGAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)cc12 12940318 LIGLIQOJHMLCQV-UHFFFAOYSA-N 477.468 3.228 0 40 JGAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13128000 NYEUHLBUKVAGNK-SFHVURJKSA-N 473.533 3.434 0 40 JGAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)cc1 15728298 BLKMVDRQVWAQEY-AREMUKBSSA-N 476.554 3.473 0 40 JGAB COc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)sc2c1 15882385 JIHWKEJQMSYNRF-UHFFFAOYSA-N 486.619 3.052 0 40 JGAB CCOc1ccc2nc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)sc2c1 15882394 OJIAKVSWTQHBHH-UHFFFAOYSA-N 459.593 3.208 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 16639028 KCCAIMHZXOSVHM-UHFFFAOYSA-N 460.552 3.446 0 40 JGAB CCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 16678303 FWFZEONGGKQZNL-UHFFFAOYSA-N 455.555 3.338 0 40 JGAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)c2)C1 17727723 POSHTVOORNMJAA-JBYIUTFZSA-N 458.580 3.340 0 40 JGAB N=c1n(CCN2CCOCC2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl 20101504 YKCJQTODYXVWGP-KRWDZBQOSA-N 465.381 3.001 0 40 JGAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 20737406 SKVILEPKTYOTCY-IBGZPJMESA-N 478.368 3.063 0 40 JGAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 22531349 WKMYHVGZCWIFDB-UHFFFAOYSA-N 480.955 3.160 0 40 JGAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 22929011 DSTHWHWUTROXHK-NHCUHLMSSA-N 482.433 3.478 0 40 JGAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1Cl 22933641 HWAFGPSSSKVFLA-IFMALSPDSA-N 462.015 3.133 0 40 JGAB Cc1cc(S(=O)(=O)N(C)C)cc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1C 22959014 AOEXZCIMRMTTPL-UHFFFAOYSA-N 452.476 3.253 0 40 JGAB COC(=O)c1ccc(NC(=O)Cc2c(C)nc(SCc3cccc(OC)c3)[nH]c2=O)cc1 23138535 HKWGEQUTKXCGOW-UHFFFAOYSA-N 453.520 3.347 0 40 JGAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC 23971038 ZMVFORJUHOQEOY-UHFFFAOYSA-N 457.508 3.259 0 40 JGAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1nc(-c2cccs2)no1 24127527 KHXHQTCYFAWZIH-UHFFFAOYSA-N 461.297 3.404 0 40 JGAB C[C@@H](Nc1ccccc1C(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 24760673 FPHYDINRHPLCLZ-HXUWFJFHSA-N 492.601 3.272 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1nc3ccccc3n1C(F)F)n2C 25437431 UDDQSAVUVBMWLX-UHFFFAOYSA-N 491.520 3.244 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)/C=C/c3cccs3)CC2)c1 32930574 DHFQELRXLDWVSM-JXMROGBWSA-N 496.054 3.430 0 40 JGAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCN(C(=O)c3ccncc3)CC2)cc1 32933102 CPSFDAJCBRKCKM-UHFFFAOYSA-N 450.568 3.122 0 40 JGAB CCCOc1ccc(CNC(=O)c2snc(C(=O)NCc3cccc(OC)c3)c2N)cc1 33171930 BMBBNFCICLPYKQ-UHFFFAOYSA-N 454.552 3.383 0 40 JGAB CCN1C(=O)[C@]2(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCCN12 34706331 YYPVCPVJHWPEMG-GIMAVKCBSA-N 465.937 3.194 0 40 JGAB COc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3cccnc3SC)CC2)cc1Cl 43960322 CBLNGDJORBXNKV-UHFFFAOYSA-N 470.016 3.296 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1 44839787 MCRMEINBAQCLRQ-UHFFFAOYSA-N 456.502 3.003 0 40 JGAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44871878 CEARCBBEHQVOSH-QGZVFWFLSA-N 450.004 3.407 0 40 JGAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 89769958 RYPLVWZJRLSNOH-UHFFFAOYSA-N 484.062 3.280 0 40 JGAB CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2-c2ccc(C(=O)OCC)cc2)cc1 100163892 RORAQVXURFUIFD-IZHYLOQSSA-N 482.514 3.271 0 40 JGAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O)c1cccc(OC)c1 105532100 APDOEFNBPZAKQH-BXKMTCNYSA-N 459.612 3.354 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223858492 JWFLDUCJFJJVDH-INIZCTEOSA-N 483.993 3.189 0 40 JGAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1NC(=O)C(C)C 223893881 BOSGAUKTWHPDCD-CQSZACIVSA-N 470.638 3.446 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 224712032 KYVJNHCUADAQAN-UHFFFAOYSA-N 470.964 3.047 0 40 JGAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224740645 GWCKOAKQWLVZAG-UHFFFAOYSA-N 454.548 3.470 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224990952 OWVMJHWNECBBOY-HXUWFJFHSA-N 489.638 3.022 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225081511 BIBBARSQQNYLBT-QHCPKHFHSA-N 473.639 3.403 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 225152363 NGFUVKZLXGBKRB-CQSZACIVSA-N 491.591 3.208 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cc(Cl)ccc1Cl 225257125 FTETVSHMGXQJMR-OAHLLOKOSA-N 473.378 3.496 0 40 JGAB S=C(NCc1ccco1)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225911391 VPXKSQWNVDXVIX-UHFFFAOYSA-N 463.611 3.483 0 40 JGAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCc1ccc(Cl)cc1 240122678 WGSUKADNGZAYDK-UHFFFAOYSA-N 505.018 3.066 0 40 JGAB CC(C)CN1C(=O)CCC[C@]12CN(Cc1ccnc(N3CCOCC3)n1)C[C@H]2c1ccccc1 257207546 BIFYTQYBVOFWTH-RPLLCQBOSA-N 463.626 3.320 0 40 JGAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)c1 257220596 DLIJSDUJVFPNKX-AREMUKBSSA-N 459.550 3.491 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1C 260746504 SEBWTADTKKYENV-SFHVURJKSA-N 476.595 3.128 0 40 JGAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(F)c(Cl)c1 408611250 WICSUPOZLKQJFG-UHFFFAOYSA-N 463.314 3.171 0 40 JGAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)c1 408666898 TVUKIUPDZVCZLC-ZCVTWQBDSA-N 460.486 3.220 0 40 JGAB COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1OC 408923210 UJABRXMTTMWLTF-UHFFFAOYSA-N 461.367 3.136 0 40 JGAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 409060710 UIDMFHDYORMPDN-DLPRSZHDSA-O 474.537 3.119 0 40 JGAB COc1ccc(CN(C)C[C@]2(O)CCN(Cc3ccc(OCCn4cccn4)cc3)C2)cc1 585270011 BBKPAKOZOGRCCQ-AREMUKBSSA-N 450.583 3.040 0 40 JGAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1cccn1 585272476 NVDUPRZKFYNTEW-RUZDIDTESA-N 487.984 3.266 0 40 JGAB COc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549167128 LYQYLDPUNJEHGY-HSZRJFAPSA-N 479.552 3.299 0 40 JGAB O=C(Nn1c(SCC2CC2)nc2ccsc2c1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889041397 BFRHSBBFYCKRHW-INIZCTEOSA-N 454.577 3.079 0 40 JGAB CN(Cc1cnc2n1CCOC21CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1)CC1CC1 2055795709 IJCAMYRSAXFPCK-UHFFFAOYSA-N 468.989 3.188 0 40 JGAB CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2131967 AKGUUTOJDVYTKL-HXUWFJFHSA-N 464.474 3.042 0 40 JGAB biogenic Cc1cccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5NC(=S)N4C3=O)C[C@@H]2C)c1 2966793 FTMPTGJZCNRJMY-LAUBAEHRSA-N 461.591 3.180 0 40 JGAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)cc2)nc(C)n1 3328060 VBWVBFGSFLPQAL-QFIPXVFZSA-N 481.578 3.287 0 40 JGAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 3509500 RCDFYXQDFPTPQF-UHFFFAOYSA-N 457.438 3.142 0 40 JGAB CCC(CC)C(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1 4092802 IDNFWCUZJIQKJB-UHFFFAOYSA-N 463.629 3.362 0 40 JGAB COc1cc(OC)c([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)cc1OC 4574596 TUWBVZRXSHIKPP-LJQANCHMSA-N 455.902 3.399 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4ccccc4)ccc(=O)n2C3)cc1 5438150 UTONYHFOLNCTQW-ZWKOTPCHSA-N 494.573 3.309 0 40 JGAB biogenic,in-vitro CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 6135582 QXJBLKCEVJLIIR-UHFFFAOYSA-N 455.540 3.436 0 40 JGAB COc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6135738 NGOASAHUAISAJK-UHFFFAOYSA-N 454.552 3.026 0 40 JGAB CCN(CC)CCCNC(=S)N(CCN(CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O 6193083 UDGKQDLYALSOJV-UHFFFAOYSA-N 475.703 3.287 0 40 JGAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccccc1 6501329 QKOZKWIELMKMFL-HXUWFJFHSA-N 494.596 3.474 0 40 JGAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21 6550911 KQOICCGPGCHYFS-XMMPIXPASA-N 489.532 3.438 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3nonc3NC(C)=O)n2-c2ccccc2)cc1 8614906 DLACAUCGUMQIEJ-UHFFFAOYSA-N 465.495 3.015 0 40 JGAB COc1cccc(CNC(=O)Cn2c3ccc(OC)cc3c3nc4n(c(=O)c32)CCCS4)c1 9129861 XREBCLQGHRCKBQ-UHFFFAOYSA-N 464.547 3.181 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1 9245535 RIWBSVPEIHTXBX-UHFFFAOYSA-N 489.623 3.142 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303401 KWRVAKUULAHKAY-CYBMUJFWSA-N 471.514 3.466 0 40 JGAB C[C@@H](Sc1nnc(CC(=O)Nc2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303665 MADYFPXLLWKDKE-GFCCVEGCSA-N 473.942 3.498 0 40 JGAB CCCCN(S(=O)(=O)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)s1 9316050 WZTDORONYCCYNW-UHFFFAOYSA-N 496.426 3.462 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccncc1 9409970 DBKVFMSLJLIWCO-ZOQXVFJJSA-N 466.607 3.277 0 40 JGAB COc1ccc(CCNC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)cc1OC 9414982 WXYVOQBRAMLYEO-UHFFFAOYSA-N 467.526 3.399 0 40 JGAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(S(=O)(=O)NCc2cccs2)c1 9514233 VLKZKDVXOOIUFS-UHFFFAOYSA-N 455.561 3.371 0 40 JGAB CCCCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2cc(S(N)(=O)=O)ccc21 9546156 UBXFSKLCQMXZED-UHFFFAOYSA-N 454.524 3.493 0 40 JGAB Cc1ccc(C)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 9585276 FKMQGFUHTQSAGC-UHFFFAOYSA-N 451.928 3.017 0 40 JGAB CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C(C)=O)C2 9629930 JALYMNFZDKFLGM-UHFFFAOYSA-N 499.010 3.285 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1 9683907 BEECUPOZXJAOCB-UHFFFAOYSA-N 479.602 3.353 0 40 JGAB COc1ccccc1NC(=O)CSC(Nc1ccc(C)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973996 WBIFDJWCRFNYTE-UHFFFAOYSA-N 468.535 3.049 0 40 JGAB CCOc1ccc(NC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974132 UMXJZYYOUPZTOG-UHFFFAOYSA-N 482.562 3.440 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 9974425 JXPYUPUGBINKQH-CQSZACIVSA-N 453.358 3.497 0 40 JGAB O=C(CCc1ccc(-c2ccccc2F)o1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 10025148 GPHLFSKINPFVCB-UHFFFAOYSA-N 478.567 3.417 0 40 JGAB COC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2 10187019 VWCDSIQIRDBDMB-CYBMUJFWSA-N 454.595 3.267 0 40 JGAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1 10231943 CXFKTZUDZQNQJI-INIZCTEOSA-N 474.702 3.414 0 40 JGAB C[C@@H](SCc1ccc(Br)cc1)C(=O)NCc1ccc(CS(N)(=O)=O)cc1 10706798 MBCPYCKCLRHXNT-CYBMUJFWSA-N 457.415 3.176 0 40 JGAB COc1cccc(N2CCN(C(=O)CNC(=O)c3ccc4nc(-n5cccc5)sc4c3)CC2)c1 12323314 ZQQKWFCKXDQEFR-UHFFFAOYSA-N 475.574 3.174 0 40 JGAB Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1C 12538205 XDAGCBWYRYERAM-UHFFFAOYSA-N 494.598 3.381 0 40 JGAB CCOc1ccc(NC(=O)CN2CCC[C@H]2c2cccn2C)cc1S(=O)(=O)N1CCCCC1 12599245 BWXLMAMREDWEJM-NRFANRHFSA-N 474.627 3.374 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)OC 12696690 QENHZDLHRRESSX-UZLBHIALSA-N 452.617 3.089 0 40 JGAB CCOc1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)N(C)C 12739795 BCBRKVNKSDGGHT-LBPRGKRZSA-N 450.586 3.424 0 40 JGAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCCCC1 12795711 YDXWKUDMPYRVLY-UHFFFAOYSA-N 460.015 3.261 0 40 JGAB COc1ccc2[nH]cc(CCNC(=O)CCCN3C(=O)[C@@H]4Cc5ccccc5CN4C3=O)c2c1 12899047 XXMXYOBBCMXQOS-QHCPKHFHSA-N 460.534 3.005 0 40 JGAB biogenic CC[C@@H](C)[C@H](NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)C(=O)OC 13015481 LKKAMFJSKWOHLH-ACJLOTCBSA-N 459.593 3.458 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 13070005 JGNWHRMVHIRLJQ-UHFFFAOYSA-N 493.543 3.443 0 40 JGAB O=C(CN1CCN(C(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1)Nc1cccc(F)c1 13120687 RRDKYHLMPFIFSS-UHFFFAOYSA-N 450.470 3.068 0 40 JGAB O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 13131839 UAXXZOWNMLQDOP-UHFFFAOYSA-N 497.957 3.197 0 40 JGAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C 13149563 HCDUKKKFNGHMPR-AWEZNQCLSA-N 458.312 3.431 0 40 JGAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)cc1 13149988 ZDXAENKNAQIXBU-UHFFFAOYSA-N 464.522 3.387 0 40 JGAB COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1OC 13718928 HVARYKOZWPSURS-INIZCTEOSA-N 471.531 3.125 0 40 JGAB biogenic CCOC(=O)c1ccc(C[C@@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc1 13726800 CQEKESSLYCJZAG-FYYLOGMGSA-N 452.532 3.108 0 40 JGAB O=C(NCc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14188374 KCHACQBALKIBOK-UHFFFAOYSA-N 493.511 3.107 0 40 JGAB Cc1cc(C(=O)COC(=O)c2ccc(CCNS(C)(=O)=O)cc2)c(C)n1Cc1ccc(F)cc1 14201114 UTZLBUXXSIOVPL-UHFFFAOYSA-N 486.565 3.424 0 40 JGAB COc1ccc(-n2cnnc2SCc2nc(CC(=O)Nc3ccccc3OC)no2)cc1 15279950 YNDFTMOBTCJIQD-UHFFFAOYSA-N 452.496 3.141 0 40 JGAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 19940483 WFXIKVGISQBKAU-UHFFFAOYSA-N 494.617 3.487 0 40 JGAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc12 19940922 IKHORVUGFSPTIQ-SQJMNOBHSA-N 470.577 3.458 0 40 JGAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1OC 20308263 ZFAJBDOITGRGGG-HSZRJFAPSA-N 478.545 3.386 0 40 JGAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 20436760 ZGKPEGGSKRBSFM-UHFFFAOYSA-N 484.940 3.093 0 40 JGAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 20866269 WACWIEPVRKUPMM-UHFFFAOYSA-N 469.563 3.367 0 40 JGAB COc1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@H]2CCS(=O)(=O)C2)cc1OC 21785944 UKIUITNRBYRXJU-SFHVURJKSA-N 456.520 3.188 0 40 JGAB COc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC 22031206 ZXFMSCJFLIDBMD-OAQYLSRUSA-N 465.579 3.421 0 40 JGAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCc2ccncc2)cc1 22233015 CPWQNKAHHYDXJO-UHFFFAOYSA-N 459.955 3.396 0 40 JGAB O=C(CN1CCN(CC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1)Nc1cccc(F)c1 22791120 KWLUDWDQDMANAI-VWLOTQADSA-N 466.582 3.349 0 40 JGAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)C1=Cc2cc(Br)ccc2OC1 22980998 YFRQMFFFNOQDNN-LBPRGKRZSA-N 451.342 3.092 0 40 JGAB O=C(NNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1 24358664 OWKFYDDKLWNMCL-XMMPIXPASA-N 479.602 3.457 0 40 JGAB COC(=O)C[C@H](NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C)c1ccc(OC)c(OC)c1 24492158 KGNUFOFHCKROHA-SFHVURJKSA-N 452.511 3.206 0 40 JGAB Cc1cccc2sc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)nc12 25044583 WADLLHXSAPOWJQ-UHFFFAOYSA-N 451.335 3.396 0 40 JGAB CCOc1ccc(NC(=O)c2ccc(CN3CCO[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCCC1 25058095 XDPACSFEBACRRC-LJQANCHMSA-N 487.622 3.343 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccccc1 25340871 POLGOYRXCMVDPS-UHFFFAOYSA-N 485.512 3.364 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(Br)c1 28208608 UNJDMUKIKUBARX-UHFFFAOYSA-N 453.358 3.041 0 40 JGAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1 29795072 TWDLRLGGPBNPIN-QFIPXVFZSA-N 451.502 3.391 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)c1 31065166 IXHZLVMNGHIRBS-CYBMUJFWSA-N 477.311 3.001 0 40 JGAB Cc1cc(=O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccccc1C(F)(F)F 32873849 CXOJDNDBKRJQIZ-UHFFFAOYSA-N 466.460 3.253 0 40 JGAB CCOc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc(Br)c1OCC(=O)O 33720008 ZHHJNFYOOMVVSU-AWNIVKPZSA-N 493.266 3.407 0 40 JGAB Cc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 33936730 BPQXANXMTQKDNI-RCZVLFRGSA-N 470.577 3.458 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)cc3)C2=O)o1 34714372 AZCFQPNOZDUYGQ-GRSHGNNSSA-N 476.441 3.467 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(F)c(F)c1F 36589753 UYBAGZNVEZKJMZ-UTKZUKDTSA-N 458.440 3.268 0 40 JGAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(OC)c(OC)c5)no4)ccc3c2=O)cc1 38655336 QEFZSEWEYFQXML-UHFFFAOYSA-N 486.484 3.481 0 40 JGAB COCCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@H]1c1ccc(F)cc1F 40152335 WAAJBPRRXGMSHE-NRFANRHFSA-N 460.433 3.326 0 40 JGAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N(Cc3ccccc3)C(C)(C)C)CC2=O)cc1OC 40159272 CIJSTOVSCFEHSA-JOCHJYFZSA-N 496.604 3.465 0 40 JGAB COc1cccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 41077557 IRDDSMFXMDMTJW-UHFFFAOYSA-N 490.589 3.485 0 40 JGAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945495 MUMXFKNUIHRPHP-DEOSSOPVSA-N 478.568 3.147 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415523 UXZNGHCYGMUPQX-DEOSSOPVSA-N 464.566 3.079 0 40 JGAB O=C(CNC(=O)[C@H]1CCCN(c2nc3ccccc3s2)C1)Nc1ccc(-n2cccn2)cc1 71792380 CYGUZASPJFDXBI-KRWDZBQOSA-N 460.563 3.453 0 40 JGAB COC(=O)[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccc(OCc2ccccc2)c(OC)c1 105266666 DQRLATNPTFNAIS-XQBPLPMBSA-N 455.507 3.496 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCOc3ccccc32)C1 222597324 AEQGGRRTRYXKAN-OAHLLOKOSA-N 450.944 3.175 0 40 JGAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 223305166 WEOXPVWFAFLWPZ-UHFFFAOYSA-N 479.602 3.368 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 223824489 SBZDHCUNWCZLJF-SFHVURJKSA-N 477.602 3.269 0 40 JGAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224386953 VMNKKYVDZPWUBL-HSZRJFAPSA-N 476.595 3.222 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224766731 IBPCUSKXMPHOOZ-UHFFFAOYSA-N 468.575 3.497 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 225185144 RTRUOCRNNSPQFD-FQEVSTJZSA-N 465.575 3.045 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1 225493190 VGEJBHKUXCVJHF-UHFFFAOYSA-N 472.542 3.243 0 40 JGAB C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 257294074 QSHNXGPCUZWCQF-QHUJBJJYSA-N 476.017 3.144 0 40 JGAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1C 260884693 JIFXBVYBXGYVRS-HXUWFJFHSA-N 491.629 3.398 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 260890614 LEPNSLASLVQNLN-ROUUACIJSA-N 480.030 3.293 0 40 JGAB Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260915057 RLHNMGRZHFBCKC-OAQYLSRUSA-N 473.639 3.259 0 40 JGAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)c(OC)cc1Cl 408590535 HTIGPHUIVSHSOF-UHFFFAOYSA-N 468.959 3.468 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2C)c1 408596074 OCSRUCAXNAUPPX-OAHLLOKOSA-N 497.577 3.222 0 40 JGAB CCCc1nc(S/C(=C\c2cc(I)c(O)c(OC)c2)C(=O)O)n[nH]1 408633388 YBWZNXZLSDTKJN-XFFZJAGNSA-N 461.281 3.294 0 40 JGAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)cc1 409125108 CCDTZOFKRHOOSF-HNNXBMFYSA-N 467.551 3.214 0 40 JGAB O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccccc1C(=O)c1ccccc1 409226014 SHELYYCPDRJGHW-UHFFFAOYSA-N 454.438 3.143 0 40 JGAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409227677 ZPIUEHLTEVPZKH-MFOYZWKCSA-N 475.320 3.232 0 40 JGAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCN(C(=O)c4ccccc4F)CC3)ccc21 518995295 UWEDRPWDFJUVGN-UHFFFAOYSA-N 492.528 3.191 0 40 JGAB Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCCn4ccnc4)c3)C2)cc1 585270169 AHEWYOXRAZKRKG-AREMUKBSSA-N 451.567 3.303 0 40 JGAB CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2ccc(Cl)cc2OC[C@H](C(C)C)NC1=O 2037880219 TXABYEZRVGTEDN-NSHGMRRFSA-N 451.995 3.159 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3F)cc2c1 918626 KCAMNXNXPJXRLZ-IBGZPJMESA-N 460.527 3.436 0 40 JGAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)ncn1 944844 FNEBSWYETRYXJD-UHFFFAOYSA-N 469.342 3.362 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1Br 1787488 UHUKTVORDQBXDE-UHFFFAOYSA-N 454.273 3.279 0 40 JGAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2418479 PTETZWTURLCOCC-SWLSCSKDSA-N 450.557 3.181 0 40 JGAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(F)cc1Cl 3433983 LEDNGCDHZCJVKN-ZDUSSCGKSA-N 454.907 3.448 0 40 JGAB CCCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)nnc1-c1ccncc1 3450788 FFAJEZGGRAMUJU-UHFFFAOYSA-N 489.579 3.424 0 40 JGAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)ccc1Cl 3498136 NTDRHXYRISARBW-UHFFFAOYSA-N 450.872 3.098 0 40 JGAB O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(Cl)cc2)CC1 4767617 XCZDXRFJXOCNGA-UHFFFAOYSA-N 460.921 3.295 0 40 JGAB COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccsc2)CC1 8635632 IWQRTYPYHJWRCB-JAXLGGSGSA-N 469.655 3.411 0 40 JGAB biogenic,in-vitro O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H](c1ccc(F)cc1)c1cccs1 8943365 NRNXAIVVIDZGDY-QHCPKHFHSA-N 490.578 3.193 0 40 JGAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCCOC(C)C)cc1Cl 9160110 JCLXHVQDAYLMQW-UHFFFAOYSA-N 473.961 3.221 0 40 JGAB COc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccco1 9405223 SIZDCHMUXFLSKB-UHFFFAOYSA-N 457.899 3.221 0 40 JGAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@@H]1CCSc2ccccc21 9548894 KWEVQKHDIYJMKK-GOSISDBHSA-N 487.603 3.122 0 40 JGAB CCSc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)s1 9562363 DWERQFFOCUTUDS-INIZCTEOSA-N 499.684 3.074 0 40 JGAB COc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2C[C@H]2CCCO2)cc1 9579330 INLWQDPPRZKNDA-QGZVFWFLSA-N 455.565 3.494 0 40 JGAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1C(=O)NC1CC1 9666556 ALCXGOISKORXAN-UHFFFAOYSA-N 499.523 3.290 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(c3ccccc3)CC1)n2CC 9703354 CLWIHLLGQNPJIH-UHFFFAOYSA-N 497.665 3.368 0 40 JGAB O=C(c1cc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9712162 UKZCPZBZUNKVLW-UHFFFAOYSA-N 458.561 3.209 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9796973 OJHYUOKENSBSCU-UHFFFAOYSA-N 475.586 3.391 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC[C@@H](c2ccco2)N2CCCC2)C1=O 9823604 MNYMRVHPOQORBB-HFZDXXHNSA-N 460.534 3.153 0 40 JGAB COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1 9974295 YPVAJROCNQWDGY-NHCUHLMSSA-N 463.442 3.170 0 40 JGAB O=C(CCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 11003785 DZZFWWUHGDXFFW-UHFFFAOYSA-N 452.935 3.365 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)cc2)n1 11916049 SSLDGBRKYGDIMG-UHFFFAOYSA-N 493.501 3.264 0 40 JGAB Cc1ccc(C2=CCN(C(=O)CNC(=O)c3ccc(S(=O)(=O)NC(C)(C)C)cc3)CC2)cc1 12395714 YGGQZWRMOSJXSH-UHFFFAOYSA-N 469.607 3.118 0 40 JGAB CCN(CC)CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@@H](c2ccccc2)NC(=O)N3C)cc1 12411638 QRBXQEHDKOZJBT-HSZRJFAPSA-N 462.550 3.182 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(N2CCCC2)cc1 12553883 KZWXZSWAFAVPPL-UHFFFAOYSA-N 496.555 3.251 0 40 JGAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 12568385 SBZPALBMYITYQW-NUJGCVRESA-N 468.579 3.372 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12716332 XWRBCUQYZWDGIY-OAQYLSRUSA-N 480.525 3.421 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccnc4)n(C)c3=S)CC2)cc1 13071671 FDRQUXWROUFFMV-UHFFFAOYSA-N 472.640 3.100 0 40 JGAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NCCC1=CCCCC1 13117645 WPSYZPWZMONKFO-UHFFFAOYSA-N 455.990 3.015 0 40 JGAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)n1 13505651 IIATXDYIYCCRFP-UHFFFAOYSA-N 472.567 3.033 0 40 JGAB COc1ccc(-c2c(C)oc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1OC 13718925 HVARYKOZWPSURS-MRXNPFEDSA-N 471.531 3.125 0 40 JGAB biogenic NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N(Cc1ccco1)C1=CCCCC1 14067543 FKTIZXYYIWTGFS-UHFFFAOYSA-N 487.578 3.029 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)CC2)c1 15161605 UCWAYXMZQYGNIC-UHFFFAOYSA-N 494.683 3.017 0 40 JGAB COC(=O)c1ccc(CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 15551725 ZYVGDQFIDIFXJE-UHFFFAOYSA-N 451.479 3.367 0 40 JGAB COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 15953422 GNGWXSYWMDWUTA-BFMBIBTESA-N 458.555 3.290 0 40 JGAB biogenic COC(=O)c1ccccc1C(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047860 ANHVHSYPQXVYJN-UHFFFAOYSA-N 487.515 3.138 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(C(F)(F)F)cc2)CC1 16065346 PLEXLFDFUJERKW-UHFFFAOYSA-N 459.490 3.070 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(Br)cc1 16682354 KPCAIIGUCYCRIG-JKALPCAWSA-N 499.386 3.266 0 40 JGAB CCOC(=O)c1ccc(Nc2nc3nonc3nc2Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 16687880 ZMAJRHBABVBOSC-UHFFFAOYSA-N 486.492 3.475 0 40 JGAB Cc1ccc(N(C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 19941216 ZJKBRRYVDQRRDN-USXNREEHSA-N 487.597 3.302 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005758 OIZMOEFPQXYDFT-WZONZLPQSA-N 498.601 3.479 0 40 JGAB COC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20150616 ZZEXGAKMCXGTQY-PVIBPIFHSA-N 486.524 3.005 0 40 JGAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC 20308213 JWZCCFWFYDVTGE-OAQYLSRUSA-N 484.936 3.341 0 40 JGAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]2)cc1 20355890 OAYHYLBTWGOASC-UHFFFAOYSA-N 494.392 3.404 0 40 JGAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1 20489561 RODOYBTWVGSDTG-UHFFFAOYSA-N 458.927 3.289 0 40 JGAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1c(F)cccc1Cl 21580806 PBUWQJGQGZJXFV-UHFFFAOYSA-N 474.385 3.097 0 40 JGAB CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C1CCCCC1 21677295 XWCKUJRALALHQV-UHFFFAOYSA-N 464.628 3.429 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1 23642814 HRSGNBSTMMJYLA-UHFFFAOYSA-N 455.536 3.058 0 40 JGAB COc1ccc(OCCN2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1 23955687 SVQRRQPJFKENMP-UHFFFAOYSA-N 498.583 3.290 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3[C@H]1c1cccs1)n2C 23968699 KFLUWKRDRHASHJ-SFHVURJKSA-N 455.609 3.494 0 40 JGAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 24865228 ZFNBMZFPXXNKGU-UHFFFAOYSA-N 452.458 3.262 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc3ccccc3c1)c(=O)n2CC(C)C 25052013 MLBGQQUDWLSBAI-OAQYLSRUSA-N 464.566 3.265 0 40 JGAB Nc1nc(CN2CCN(C(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)CC2)nc2ccccc12 29863890 DELDAVAXBZWHBB-UHFFFAOYSA-N 495.996 3.352 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3cc(C)ccc3C)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640239 OJCXYXFNVGUJRU-UYAOXDASSA-N 489.619 3.034 0 40 JGAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1C 32640307 FLIFTSRSUQWIKT-IEBWSBKVSA-N 465.547 3.295 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 32741342 ZVVXPYMZKRTGNN-LMKMVOKYSA-N 451.571 3.242 0 40 JGAB COc1ccc(C(=O)OCc2nc(-c3ccc(C)c(F)c3)no2)cc1S(=O)(=O)NC(C)C 32895886 JMNIRBNBBALRRR-UHFFFAOYSA-N 463.487 3.236 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1 32909872 HPYYYZMJNCHUGW-HNNXBMFYSA-N 483.587 3.321 0 40 JGAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 32910120 LRSAMLUHEKLCPO-XXBNENTESA-N 483.565 3.344 0 40 JGAB Cc1ccc(-c2ccc3nn(CC(=O)Nc4ccc(Br)cc4F)c(=O)n3n2)cc1 33309419 ONNXSMJDKOZBRK-UHFFFAOYSA-N 456.275 3.407 0 40 JGAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)c1 33871449 PLFFRIAHHOVJRM-UHFFFAOYSA-N 490.383 3.247 0 40 JGAB Cc1ccc2nc(NS(=O)(=O)c3ccc(-n4ccc5c(cnc6ncnn65)c4=O)cc3)sc2c1 38784106 ZHBFPFBWTWHKIV-UHFFFAOYSA-N 489.542 3.147 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)C1 40388966 WPTLYSMQLBNZMT-QWRGUYRKSA-N 450.326 3.378 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1cccs1 57416005 ZBQZYCASVNZGBA-HXUWFJFHSA-N 460.987 3.313 0 40 JGAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 57473140 UONVJEUAIZONEM-UHFFFAOYSA-N 463.921 3.190 0 40 JGAB Cc1ccc2c(c1)N(C(=O)Cn1ncn3nc(-c4ccc(Br)cc4)cc3c1=O)CCO2 67197289 MMGUSADXVCHXFP-UHFFFAOYSA-N 480.322 3.055 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c(OC)c1 67255339 LZNUFCTUOPGVDR-UHFFFAOYSA-N 485.953 3.493 0 40 JGAB COC(=O)c1sccc1NC(=O)C[C@H](CN1CCN(c2cccc(Cl)c2)CC1)C(=O)O 71283960 ALBNIRQGEKKVKC-CQSZACIVSA-N 465.959 3.040 0 40 JGAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 72341316 QXXWGMQRSPVRLU-APWZRJJASA-N 477.462 3.259 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1C 86131637 PRXFBETUOOMAQH-OAHLLOKOSA-N 455.502 3.054 0 40 JGAB CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@H]3COC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 100228018 IXVMHGVQKLDRKH-GBOGKBMBSA-N 480.686 3.390 0 40 JGAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1C[C@@H]2CC[C@@H]1C2 100344450 HKLKKTMYWLRHGO-QINHECLXSA-N 460.527 3.097 0 40 JGAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@@H]3C2=O)cc1F 101109376 FEDABNVMZWDCIY-IRXDYDNUSA-N 485.273 3.440 0 40 JGAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)ccc1C 101989784 XHVLNNJKPZNCMF-OALUTQOASA-N 497.573 3.084 0 40 JGAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)N1CCOCC1 106702240 YXEVGRYBJSGPEJ-HMAPJEAMSA-N 482.558 3.478 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 111881369 IBTKTPXALRSZLJ-AWEZNQCLSA-N 461.312 3.383 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223078482 ZZGZBBVGMLEZLI-HXUWFJFHSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224045119 MSFCGEDLWIGPNT-HSZRJFAPSA-N 473.639 3.219 0 40 JGAB Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1 224325985 HEFDPCDHYMVSHB-UHFFFAOYSA-N 485.650 3.187 0 40 JGAB Cc1ccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 224403465 AWUXZQHJJHALIS-HXUWFJFHSA-N 460.596 3.441 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224653723 FYINBPFSMRNHKJ-INIZCTEOSA-N 483.993 3.187 0 40 JGAB COc1ccccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 225685596 JSIAFAQUKJMKOZ-UHFFFAOYSA-N 464.594 3.244 0 40 JGAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)c2ccc(CN3CCCCC3)cc2)[C@H]1c1ccccc1 257304488 SLXLLXUWILLPSA-GSDHBNRESA-N 476.621 3.221 0 40 JGAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCCCn1ccnc1 408590439 HGPBUCPUXIBORD-UHFFFAOYSA-N 466.922 3.062 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)c1 408661369 MMZOBQRIESDYFG-MSQQIKOBSA-N 474.557 3.428 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)c1 408664303 ZIFAONMTLUOTBZ-HSZRJFAPSA-N 499.567 3.497 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1 408672592 VMPIVUFBMXGHMS-NPFVIJTESA-N 460.486 3.109 0 40 JGAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)c1 408924300 GINPCFVKXZXWOC-UHFFFAOYSA-N 473.576 3.201 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 408990412 VRFGCDDFLCSTNK-QCHPHUCNSA-N 496.560 3.345 0 40 JGAB COc1c2c(c(CNC(=O)c3ccc(NC(=O)CC(C)C)cc3)c3c1OCO3)CCN(C)C2 524729816 KIELBGDJHSRCLX-UHFFFAOYSA-N 453.539 3.326 0 40 JGAB biogenic CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)COCC(=O)O)CC2)C(=O)N1 643578652 DLHDBWJNVPEZDG-QFIPXVFZSA-N 488.625 3.423 0 40 JGAB COc1cccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549167560 PYEYVNKHGFRZDN-HSZRJFAPSA-N 463.578 3.406 0 40 JGAB COc1cccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5cccc(Cl)c5)c4[nH]3)C2)c1 1325276 NOCWNJXFDDFTQI-KRWDZBQOSA-N 478.940 3.245 0 40 JGAB Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2131176 IFCUSJKPOJOJFZ-QKKBWIMNSA-N 490.512 3.356 0 40 JGAB biogenic Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)NCCn1cc(Br)cn1 2781136 COVUQMUGGATITQ-MRVPVSSYSA-N 455.101 3.228 0 40 JGAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 3408509 AUIXEUVVFVDKCZ-UHFFFAOYSA-N 477.860 3.035 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)Nc1cccnc1 6144468 KXIOUTKWVHQEIR-UHFFFAOYSA-N 477.546 3.241 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCN(C)C)c(OC)c1 6878656 NBXIMRGOYMGKIR-UHFFFAOYSA-N 456.572 3.040 0 40 JGAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)cc2c1 8582672 ISUCMNZRBYNLLZ-XMMPIXPASA-N 488.592 3.337 0 40 JGAB CCc1cccc(-n2c(SCC(=O)NC(=O)Nc3ccccc3F)nnc2N2CCOCC2)c1 8728497 QWUMPVUVZBPWJG-UHFFFAOYSA-N 484.557 3.246 0 40 JGAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1NC(=O)c1ccccc1)NCc1ccccc1 8763773 LAWNESNKEYLYDS-OAQYLSRUSA-N 460.465 3.014 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1OC 8966400 GQFCRNSWURWRQX-UHFFFAOYSA-N 488.635 3.488 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCc4ccccc4C3)c12 9048235 OTOYBWNWYVDLKD-LJQANCHMSA-N 450.564 3.175 0 40 JGAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Br 9086860 ZQYUYLBZOFDJGB-UHFFFAOYSA-N 459.749 3.376 0 40 JGAB Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1 9125244 WXIWSUZYROOKEJ-OAQYLSRUSA-N 469.607 3.465 0 40 JGAB C[C@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N[C@H]3CCCc4ccccc43)c2)CCS(=O)(=O)C1 9125777 AYJGAOGBAONQMS-UGKGYDQZSA-N 497.038 3.003 0 40 JGAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)C1 9156795 WSYJBEPSKWALCN-ZDUSSCGKSA-N 456.597 3.062 0 40 JGAB O=C(Cc1csc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9244692 IENNVEIBXKVIMW-UHFFFAOYSA-N 499.614 3.047 0 40 JGAB CCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 9346208 KMFACMVSWIRKII-TTYLXTBDSA-N 465.531 3.399 0 40 JGAB COc1cc([C@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O 9348741 WIYPGRJYHRKLRS-HSZRJFAPSA-N 497.935 3.202 0 40 JGAB C[C@@H](c1nnc(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)n1-c1ccc(F)cc1)N(C)C 9368567 WHRLLZDLAUUTEE-QFBILLFUSA-N 485.585 3.420 0 40 JGAB COc1ccccc1N(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1 9442227 VEIHRTJOAZNLNH-MRXNPFEDSA-N 472.485 3.205 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1 9509794 KLFKENAMFBVTBC-UHFFFAOYSA-N 473.576 3.014 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)oc(C)c1C(C)=O 9634732 KTWIHLCDHMBQHR-UHFFFAOYSA-N 497.504 3.249 0 40 JGAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)CN(C)C2=O)cc1 9665902 JIFMQLZOZNMTKG-HSZRJFAPSA-N 456.502 3.420 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2)cc1 9671775 XERLWYQQSBUDCL-RUZDIDTESA-N 479.602 3.400 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1 9762008 RJASFJHHAUHWLK-UHFFFAOYSA-N 453.929 3.359 0 40 JGAB C[C@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9789148 BRQRFHYEXIMJTM-SFHVURJKSA-N 471.579 3.394 0 40 JGAB O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 10733752 BBMMYQUUEOLFBH-UHFFFAOYSA-N 492.638 3.358 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)OC(=O)c2cc(=O)[nH]c3ccccc23)ccc1C 11459970 COXROUJIGTZPGA-MRXNPFEDSA-N 485.562 3.051 0 40 JGAB COc1cc(NC(=O)CNC(=O)c2ccc3nc(-n4cccc4)sc3c2)cc(OC)c1OC 12322152 DQPMMTPXFVLJLD-UHFFFAOYSA-N 466.519 3.481 0 40 JGAB COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C)C(=O)NCCC(C)C 12479291 UOOHHUVZKFEXLJ-SFHVURJKSA-N 482.560 3.380 0 40 JGAB Cc1ccc(CN(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 12485788 KYFKGHFNVUKSIK-JYFHCDHNSA-N 489.572 3.383 0 40 JGAB COc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2C)c(OC)c1 12494484 NYNXWHVMKGUXHK-UHFFFAOYSA-N 460.585 3.262 0 40 JGAB CCC[C@@]1(C(=O)OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498223 YZHXYLSRGNNZEV-NBCVKUGOSA-N 494.544 3.068 0 40 JGAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1 12547831 YEYIDPLZWBBQEJ-QGZVFWFLSA-N 466.563 3.467 0 40 JGAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)cc1 12607131 LRWWRTCFYKHNAH-KPKJPENVSA-N 461.559 3.345 0 40 JGAB CCCN(CC(=O)Nc1cccc(I)c1)Cc1nc2ccsc2c(=O)[nH]1 12730901 TUXKOBRGWVAPRB-UHFFFAOYSA-N 482.347 3.440 0 40 JGAB CN(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1 12766531 FFCYAASOMGFBTO-QGZVFWFLSA-N 480.428 3.102 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 12770180 FAYDTFUYMRKAII-JTSKRJEESA-N 487.578 3.067 0 40 JGAB COc1ccccc1CC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 13083151 YCNNEIMTUMODHN-UHFFFAOYSA-N 476.512 3.072 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CN(C)Cc2ccc(OC)c(OC)c2)ccc1C 13096164 QPVVJGHPONEECY-UHFFFAOYSA-N 463.600 3.113 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)NC(=O)N[C@@H]1C 13114888 HVRUVZLFEDTBFC-OAHLLOKOSA-N 480.546 3.335 0 40 JGAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)O)nc2sc3c(c2c1=O)CCCC3 13145893 CIWBBAKVCAUQEQ-UHFFFAOYSA-N 473.576 3.412 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1 13163027 BCLWXXDKWMHMCY-FCQUAONHSA-N 475.592 3.281 0 40 JGAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503211 PFVLJLSCJIFGIT-OAQYLSRUSA-N 496.029 3.468 0 40 JGAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccc(C)o2)cc1 13508337 DQMFLAXYLKWAQO-VWLOTQADSA-N 475.549 3.432 0 40 JGAB CC[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714512 YJRHDOOPPZYMFX-FQEVSTJZSA-N 453.967 3.373 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(SC)cc3)CC2)cc1 14240515 IFXBLLSJEBELIZ-UHFFFAOYSA-N 476.620 3.303 0 40 JGAB O=C(COc1ccc(F)cc1)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047851 SJJYRKCCLZDCOT-UHFFFAOYSA-N 477.495 3.256 0 40 JGAB CC(C)(CNC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCOCC1 17854368 NYVKQQZUCXHJPA-UHFFFAOYSA-N 499.555 3.276 0 40 JGAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 20019003 PSDYEBQCDJVDCG-OAHLLOKOSA-N 467.385 3.490 0 40 JGAB COc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1OC 22429084 FOFWRWFREYBPQO-UHFFFAOYSA-N 458.511 3.355 0 40 JGAB O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1CCN1CCOCC1 24192972 PHCILIRBPCVNIY-LJQANCHMSA-N 497.400 3.452 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCN(c2cccc(Cl)c2)CC1 24613104 NSFUNDGAJXAXGJ-UHFFFAOYSA-N 480.005 3.370 0 40 JGAB O=C(c1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 26417073 YGSFUSMOVYTSFM-UHFFFAOYSA-N 463.603 3.166 0 40 JGAB CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(C)=O)ccc1OCc1ccccc1 28466745 BYBPTGAVQPQPDI-SVFBPWRDSA-N 452.429 3.474 0 40 JGAB COc1cc([C@H]2SCC(=O)N2c2ccc(C)cc2)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 32594607 QYMUNIXFJOAJAL-DYESRHJHSA-N 472.544 3.429 0 40 JGAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1 33752059 OTDQIMXHZVZSOD-UHFFFAOYSA-N 495.605 3.389 0 40 JGAB CC(C)n1ncc2c(C(=O)N3CCN(CC(=O)N4C[C@@H](C)C[C@H](C)C4)CC3)cc(C3CC3)nc21 35349106 YRZMTTXUZWECIU-OALUTQOASA-N 466.630 3.152 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCc1ccccc1Cl 35500477 GYHOGRNQFGYCNU-UHFFFAOYSA-N 457.983 3.116 0 40 JGAB O=C(Nc1cccc(OCCn2cccn2)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 36396818 PDZPFOYRPDACKD-UHFFFAOYSA-N 466.519 3.286 0 40 JGAB Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(Cc4cnn(C)c4)CC3)c12 36611882 ZDPUUWWMZSYVOM-UHFFFAOYSA-N 463.973 3.289 0 40 JGAB COc1ccc(NC(=O)[C@H](OC(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)c2ccccc2)cc1 40025651 PULYRQDURRILMM-XMMPIXPASA-N 488.544 3.329 0 40 JGAB O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1 40039645 GLKOMWDPCHQOMN-UHFFFAOYSA-N 466.497 3.307 0 40 JGAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2C(F)(F)F)CC(=O)N3)C1 40388596 VZHWAQIRJRGOBV-UPJWGTAASA-N 463.460 3.336 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1ccccc1C 41089545 HILKSPOSKIGHNR-UHFFFAOYSA-N 477.473 3.287 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415582 KRBWRNJUTHTNNQ-JOCHJYFZSA-N 472.948 3.391 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1 64986260 HLGYNJWJWGMVTQ-JOCHJYFZSA-N 482.514 3.077 0 40 JGAB CCN(C(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc21)c1cccc(C)c1 71772567 WHJVZLMREVKIQC-IBGZPJMESA-N 482.606 3.321 0 40 JGAB O=C([C@H]1CCCN(c2ncccc2C(F)(F)F)C1)N1CCC(CCN2CCOCC2)CC1 84357671 PHNJIUIKFRVOKJ-IBGZPJMESA-N 454.537 3.278 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719149 OJHBEGHHWRMZPP-OAQYLSRUSA-N 485.650 3.347 0 40 JGAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 222823735 WOGOUSVLYCWUOB-UHFFFAOYSA-N 482.986 3.227 0 40 JGAB COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)sc2c1CCCC2 223762819 JBLVFWHZYFLKDH-UHFFFAOYSA-N 468.622 3.395 0 40 JGAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1)c1ccc(S(C)(=O)=O)cc1 224147807 FPBKAZYCFVZBAN-QGZVFWFLSA-N 456.611 3.200 0 40 JGAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 224507482 LBWXXDSZSHRIMD-RUZDIDTESA-N 496.585 3.464 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 225187152 CAJVLLGKBCHGHP-IBGZPJMESA-N 483.565 3.184 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 225431257 OSIIGZRCVMHPFK-KRWDZBQOSA-N 483.565 3.431 0 40 JGAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 225533237 HGGLPGBUWBDIGH-UHFFFAOYSA-N 460.508 3.106 0 40 JGAB C[C@]1(C(=O)N2CCOC[C@]3(C2)CN(c2ccccc2)C(=O)O3)CC(c2ccccc2Cl)=NO1 257341122 ZIWYQAGGBDIUMY-RPWUZVMVSA-N 469.925 3.478 0 40 JGAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)N[C@H](C)CC)S(C)(=O)=O 261034483 XSONRPNPYLQQHI-NHCUHLMSSA-N 487.666 3.390 0 40 JGAB COC(=O)COc1ccc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 408590419 GSYMDAOKCJIJGT-UHFFFAOYSA-N 450.296 3.363 0 40 JGAB Cc1ccccc1CN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1 408623510 RTMFWEYYLYUPJF-UHFFFAOYSA-N 460.987 3.242 0 40 JGAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 408671616 ZNXBDWIMZRZQNU-QXUYJFJKSA-N 480.948 3.464 0 40 JGAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409053410 JWCXLFARPCLTGK-BJKOFHAPSA-O 477.972 3.431 0 40 JGAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)NC1CCCCC1 409060801 WCQPKKFORBVHBN-UHFFFAOYSA-N 459.616 3.151 0 40 JGAB Cc1ccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(Cl)cc4)C3)CC2)cc1 585283699 TXEDBJZGJLHOSU-RUZDIDTESA-N 461.002 3.122 0 40 JGAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)CCc4nc(O)c5ccccc5n4)CC3)cc2NC1=O 589507314 MNELTMQFZUXRFE-HNNXBMFYSA-N 474.517 3.109 0 40 JGAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCC3CCOCC3)c2C1 643571126 YSNOXWQZNJTISZ-UHFFFAOYSA-N 459.631 3.370 0 40 JGAB COc1ccc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccccc4OC)cc3)n2)c(OC)c1 1339576 IBQQWVYISIKAEN-UHFFFAOYSA-N 488.504 3.257 0 40 JGAB CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(=O)O)cc4)CC3)n2)cc1 1359316 KTGZBTPRZCAJQM-UHFFFAOYSA-N 456.524 3.069 0 40 JGAB CC[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 1418840 QTRMRERICCSADO-HXUWFJFHSA-N 472.505 3.001 0 40 JGAB COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc(OC)c1OC 2654835 BDLUOAZEKRBNOO-UHFFFAOYSA-N 474.535 3.355 0 40 JGAB COc1cc(NC(=O)COC(=O)c2ccccc2I)cc(OC)c1OC 3391201 DZBLDPRDLUHMCI-UHFFFAOYSA-N 471.247 3.113 0 40 JGAB CC(C)CCNC(=O)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4399725 ZSAREJITNIUZLT-JPYJTQIMSA-N 469.611 3.404 0 40 JGAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6198534 DULDKHRVIGQUMT-UHFFFAOYSA-N 468.623 3.374 0 40 JGAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 6501182 UAOGPBZFJULIND-KRWDZBQOSA-N 459.616 3.419 0 40 JGAB CCOc1cc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 8438628 LXGWMJCOSREDKC-XOEOCAAJSA-N 464.555 3.229 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1OC 8601918 QJTYMZDTYAIJOE-HXUWFJFHSA-N 467.590 3.259 0 40 JGAB COc1ccc(C)cc1NC(=O)C(=O)NCCc1csc2nc(-c3ccccc3F)nn12 8609393 AVCNEQFPEHFEMD-UHFFFAOYSA-N 453.499 3.211 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 9124730 RJOKRINDQCVQRU-FQEVSTJZSA-N 456.495 3.125 0 40 JGAB COCCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2scc(-c3ccc(F)cc3)c2c1=O 9141466 GFKYSAYRFDOLGN-INIZCTEOSA-N 478.571 3.222 0 40 JGAB Cc1ccc(N2C(=O)C[C@H](C(=O)NN3C(=O)NC4(CCCCC4)C3=O)[C@@H]2c2cccs2)cc1 9167389 DRCREXMRGIPKHH-FXAWDEMLSA-N 466.563 3.437 0 40 JGAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 9263159 OAQZILZTQMFGBB-CQSZACIVSA-N 464.551 3.326 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(Cn2nnc3ccccc32)cc1 9378763 TWJNDFHAKCBMAP-UHFFFAOYSA-N 484.560 3.027 0 40 JGAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 9423081 PHMJDFOIGNOQGN-NCYKPQTJSA-N 454.885 3.194 0 40 JGAB CCOc1ccc(OCCCC(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1 9487273 TVGMZOBRRIMMMT-IBGZPJMESA-N 463.600 3.076 0 40 JGAB Cc1ccc(C)c(CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)c1 9518683 VKBZJEGHOLMFDL-UHFFFAOYSA-N 460.581 3.159 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 9575829 USTQELQMWSBZLI-UHFFFAOYSA-N 478.570 3.454 0 40 JGAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 9670990 MJFZXMVKLJAILP-HHHXNRCGSA-N 485.496 3.404 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2F)c(C)c1 9746030 OLJHOVHXUIKSPT-LJQANCHMSA-N 475.586 3.439 0 40 JGAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@H]1COc2ccccc2O1 9791980 UIKLZMYSBVLURG-INIZCTEOSA-N 451.479 3.220 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1ccc(C(F)(F)F)cc1 9882450 HZLFSNPWNKRMMZ-UHFFFAOYSA-N 485.528 3.105 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H]4CCCC[C@H]4C3)CC2)cc1OC 9950519 WCWJYLCOJHCGIP-MJGOQNOKSA-N 450.601 3.143 0 40 JGAB O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2 9960616 KPGCPMDKIOLSEI-ATVHPVEESA-N 495.398 3.435 0 40 JGAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CCNC(=O)c1ccco1 9985055 XDVYSTJLMDYKMF-UHFFFAOYSA-N 470.503 3.487 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(OC(C)C)cc1)c1c(C)cccc12 10335511 YVSODEMKTIVNFP-XMMPIXPASA-N 466.563 3.484 0 40 JGAB 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CCOC(=O)C1=C(CSc2nnnn2-c2ccc(C)cc2C)NC(=O)N[C@H]1c1cccs1 13039838 KMGNILIYEQYQNJ-SFHVURJKSA-N 470.580 3.304 0 40 JGAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 13042201 UXWWHOOGACDPSC-UHFFFAOYSA-N 482.528 3.237 0 40 JGAB CCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nncn3C)cc1)O[C@@H](C)C2 13121245 MNFBAJYERZVCFL-HNNXBMFYSA-N 481.578 3.198 0 40 JGAB CCOc1ccc([C@@H](C(=O)NCCOC)N(CCC(C)C)C(=O)Cn2nnc3ccccc32)cc1 13509224 DDONFFLSHPVKPN-VWLOTQADSA-N 481.597 3.209 0 40 JGAB CCCC[C@@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)NCC(=O)O 13591504 QJYDZNJWTSKDRL-HXUWFJFHSA-N 496.560 3.453 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(=O)OC)CC2)c2ccc(C)cc2)cc1 13670644 CSJSFKUAKHASRO-UHFFFAOYSA-N 474.579 3.001 0 40 JGAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713409 LLNGOPFVZGBMQW-QFIPXVFZSA-N 493.651 3.353 0 40 JGAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715798 VVKDGUXLTKVCHD-HXUWFJFHSA-N 485.603 3.040 0 40 JGAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(OC(C)=O)cc4)s3)CC2=O)cc1 13944315 RUSXXCXTMQCBQH-OAHLLOKOSA-N 452.492 3.245 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1C 14499747 WVVVCSHBVHRNMJ-UHFFFAOYSA-N 471.945 3.470 0 40 JGAB COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 16044775 FRYMGLOENBOWTP-UHFFFAOYSA-N 474.579 3.374 0 40 JGAB O=C(c1cccc(I)c1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 16689883 KPEKOQRMODHRFO-UHFFFAOYSA-N 477.350 3.034 0 40 JGAB Cc1ccc(CNC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1 16843129 XIVALWSSFFTCTH-UHFFFAOYSA-N 453.955 3.462 0 40 JGAB CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 17908849 MTTDINJDHNEXBW-UHFFFAOYSA-N 458.458 3.131 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)cc1 19800781 TWDRSFCUCFTUHC-NRFANRHFSA-N 463.603 3.470 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccccc1C(F)(F)F 24782633 YARBWEGUVOKIIG-AWEZNQCLSA-N 476.407 3.276 0 40 JGAB CCOC(=O)C1=C(COC(=O)[C@H]2Cc3cc(Cl)ccc3O2)NC(=O)N[C@@H]1c1cccs1 25111495 CTAPHCQTMVLSKW-CRAIPNDOSA-N 462.911 3.120 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)NCc3ccccc3)ccc2C)cc1 27063545 ALCBGFGXLZGKRI-UHFFFAOYSA-N 482.562 3.242 0 40 JGAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(=O)c2ccc(Br)cc2o1 28290174 HZGKOXWVOGYADK-OAHLLOKOSA-N 463.353 3.420 0 40 JGAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cn3c(S)nnc3-c3cccs3)n2)cc1 29120016 FUPCFQZFTRRDTN-UHFFFAOYSA-N 492.633 3.429 0 40 JGAB COc1cc(COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc(Cl)c1OC(F)F 32753633 PINKMXWAVUTPSE-UHFFFAOYSA-N 467.849 3.453 0 40 JGAB c1ccc(C(c2ccccc2)n2nnnc2[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1 33431765 YPJILMYJTSJMAY-VWLOTQADSA-N 455.518 3.461 0 40 JGAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)cc2)CC1 39995469 WHLXUJQLRLDQFV-QGZVFWFLSA-N 478.014 3.245 0 40 JGAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H](C(=O)Nc4nccs4)C3)cc2)CC1 40146439 JJGQNYQBULODNW-SFHVURJKSA-N 476.624 3.055 0 40 JGAB C[C@H](Nc1cc(S(N)(=O)=O)ccc1N(C)C)C(=O)Nc1ccc(OCc2ccccc2)cc1 40162302 OMLCIXUWFUQPQQ-KRWDZBQOSA-N 468.579 3.418 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc2c(cc1Cl)OCCO2 69620448 OZZNWKCBTBCMLC-QFIPXVFZSA-N 471.941 3.330 0 40 JGAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 100431897 VPXKMPZXTNBIBY-WSLWKKLESA-N 499.677 3.400 0 40 JGAB Cc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C)[C@@H]4C2=O)c(C)c1 100442937 MXKKWDKRGDXODK-AAQJLOEXSA-N 454.567 3.072 0 40 JGAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cccc(Cl)c1 136545236 HOEVTVNUOCNYBX-FCEWJHQRSA-N 475.014 3.391 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222428499 WPHMWKBTEHPCGL-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1 222842887 OGSXLQVEOSXNBR-AWEZNQCLSA-N 456.615 3.113 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222955403 MTJDYHCGSWEMPK-MRXNPFEDSA-N 483.993 3.107 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222962735 YUVDSHLPVRUWOX-NRFANRHFSA-N 473.639 3.403 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223125447 PEBXPRDSDDTYSG-SFHVURJKSA-N 495.592 3.373 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223847221 WWDASVIOEVVEDH-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223910740 QBEKOTHFRIVKJJ-OIISXLGYSA-N 480.392 3.188 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224154112 RDSCZHDJHLGFRG-OAQYLSRUSA-N 489.638 3.022 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224240729 PAADENRYVUNOIO-NRFANRHFSA-N 489.638 3.103 0 40 JGAB COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 224507444 LBWXXDSZSHRIMD-VWLOTQADSA-N 496.585 3.464 0 40 JGAB Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224655329 ICYGKLXLFODPAU-KRWDZBQOSA-N 498.020 3.495 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1OC 224662237 UTLCLHAGBBWMEA-ZDUSSCGKSA-N 462.553 3.016 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(Br)cc1 224678147 IPKHPBABTCFJNM-UHFFFAOYSA-N 455.374 3.191 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225469474 PXXDENJVHHPQCU-WMZHIEFXSA-N 489.638 3.183 0 40 JGAB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)NCCCNc1ccnc2cc(Cl)ccc12 225880244 HBJNTZGUHXRTDM-UHFFFAOYSA-N 468.004 3.281 0 40 JGAB COC(=O)C1=C(CN2[C@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)NC(=O)N[C@H]1c1sccc1C 245229698 DHDKDDDVUNEPLR-PNLZDCPESA-N 497.617 3.361 0 40 JGAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1OC 260930919 LDLDMBKRMAUFLF-QGZVFWFLSA-N 464.584 3.177 0 40 JGAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(C)c4C)cc3C2=O)s1 408683542 IGRHFMGZHHESNQ-UHFFFAOYSA-N 450.476 3.059 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408868153 NPZMLWAJYMWKIG-CNSVBDKNSA-N 483.977 3.482 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Cl)c1O 409152190 DPHFMFPGBZOYPI-SOFYXZRVSA-N 462.867 3.458 0 40 JGAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 409205549 PFCLLKJYUBKQTK-KRWDZBQOSA-N 466.003 3.144 0 40 JGAB CCc1ccc(NC(SCC(=O)Nc2ccc(OC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378502 PIKVMCNZLJJRME-UHFFFAOYSA-N 482.562 3.303 0 40 JGAB O=C1Cn2c(cc3ccccc32)C(=O)N1CC(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 505315025 TZUMUZZBSWRVRN-FQEVSTJZSA-N 469.501 3.428 0 40 JGAB COC(=O)C[C@@H](c1ccncc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524730557 NDWUEWFCSPIQAT-SSOJOUAXSA-N 464.474 3.419 0 40 JGAB biogenic COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCn1cc(C)cn1 585271004 FENLCIBNTKMFIX-AREMUKBSSA-N 485.556 3.061 0 40 JGAB COc1cccc(F)c1CN1CCCCCc2cc(C(=O)N(C)C)ccc2OC[C@@H](O)[C@@H](O)CC1 1615121174 NCHGOQBXBFRREA-BJKOFHAPSA-N 488.600 3.255 0 40 JGAB CCS(=O)(=O)c1ccccc1CCNC(=O)N1CCC(NC(=O)Nc2ccccc2)CC1 1687566031 NUBMSZLOTQCPPH-UHFFFAOYSA-N 458.584 3.018 0 40 JGAB COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1OC 892960 DWWTXNZISFFNGH-DEOSSOPVSA-N 494.613 3.487 0 40 JGAB O=C(CSc1nncn1-c1ccccc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 2642235 KPUAFNZEROXDPP-PDGQHHTCSA-N 483.550 3.351 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1 3165755 HDLAOYJZCVVELV-UHFFFAOYSA-N 462.527 3.035 0 40 JGAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134370 PFDJWSKMOOBMEB-KRWDZBQOSA-N 498.559 3.080 0 40 JGAB CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)cc1 6821918 HWZMOYFWKLHIHO-UHFFFAOYSA-N 462.554 3.003 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 8857597 FQZKKHBFABREMR-UHFFFAOYSA-N 465.531 3.282 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)cc1 8891840 NAFNAPIFVCZTAT-DEOSSOPVSA-N 454.502 3.104 0 40 JGAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F 9169622 RYCSKYAKGFGKJO-MRXNPFEDSA-N 453.486 3.053 0 40 JGAB COc1cc(OC)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 9508853 UZPGFDFYZMHPHA-UHFFFAOYSA-N 464.540 3.148 0 40 JGAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1Cl 9674767 MXDNMLYEINSIHV-SJORKVTESA-N 492.717 3.043 0 40 JGAB Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)n1-c1nccs1 9711907 PRCZTGIAZOKWCW-UHFFFAOYSA-N 481.983 3.494 0 40 JGAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713373 WFWVSYGZIYBHEO-UHFFFAOYSA-N 463.925 3.496 0 40 JGAB O=C(CSc1nnnn1C1CCCC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9716571 IWLSXAVLMUZECU-UHFFFAOYSA-N 456.494 3.374 0 40 JGAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc12 9728777 KVHSVSLZTPTSLR-UHFFFAOYSA-N 458.540 3.171 0 40 JGAB CCc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749886 IRENTYGXRYKRFH-OAQYLSRUSA-N 475.586 3.385 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9766546 DVQVXXQBEKVDAT-HXUWFJFHSA-N 474.897 3.385 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 9868001 UEXZMZWMDYRODJ-UHFFFAOYSA-N 499.589 3.081 0 40 JGAB Cc1c(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2C(C)C)c(=O)n(-c2ccccc2)n1C 9870145 ZPEYBNODCIKMHD-FQEVSTJZSA-N 477.590 3.224 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC3CC3)ccc2Cl)C[C@@H](C)O1 9984015 GGOZAUAGKORQSH-HUUCEWRRSA-N 491.997 3.282 0 40 JGAB COc1cc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc(OC)c1OCC(N)=O 10384244 IOLUHSHNNVMDLD-MRXNPFEDSA-N 496.560 3.368 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)CC2)cc1 11131497 QQKGOZXLWXLFBL-UHFFFAOYSA-N 488.591 3.303 0 40 JGAB COc1ccc(CCNC(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)cc1OC 12195518 BHAHPUIXWKGUJT-UHFFFAOYSA-N 452.960 3.260 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC(C)C)cc3)c(=O)c3ccccc32)cc1 12415962 JQMKBUSIMQCMAL-UHFFFAOYSA-N 498.583 3.421 0 40 JGAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1 12537802 ILWZYNJUYCMAIV-OAHLLOKOSA-N 459.551 3.140 0 40 JGAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2 12762776 VNTKIWUHVUFPBK-AATRIKPKSA-N 485.924 3.427 0 40 JGAB COc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1 12776004 CCWIXMDCNYDDDW-UHFFFAOYSA-N 459.351 3.204 0 40 JGAB COc1cc(OC)c(C(=O)OCCCOC(=O)c2cc(OC)c(OC)cc2OC)cc1OC 12805116 UKTCOBDFRAIYTC-UHFFFAOYSA-N 464.467 3.142 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc4ccccc34)CC2)cc1 12817480 LKPLCGHYGNUTCE-UHFFFAOYSA-N 451.548 3.381 0 40 JGAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12860330 PUXRQYVCIOVRFS-IBGZPJMESA-N 468.406 3.320 0 40 JGAB COc1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)ccc1OCc1ccc(Cl)cc1Cl 12940303 ZKDFUJSUJCMHSV-UHFFFAOYSA-N 478.332 3.395 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c2ccccc2O1 13128326 BNPXIWUOZIPKLU-QPPBQGQZSA-N 458.518 3.279 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 13134908 PSFGBCQHMGLKJN-OAHLLOKOSA-N 495.586 3.038 0 40 JGAB C[C@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCc4ccc(Br)cc4)c3c2)C1 14735232 VHGNMAKFSLEEHW-AWEZNQCLSA-N 465.373 3.243 0 40 JGAB Cc1c(NC(=O)CSCC(=O)Nc2cccc3ncccc23)c(=O)n(-c2ccccc2)n1C 15525387 XMMNTHQZMVAYPW-UHFFFAOYSA-N 461.547 3.343 0 40 JGAB CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCOCC2)o1 19941083 OIKNYCMFUPAAEL-LJQANCHMSA-N 459.562 3.444 0 40 JGAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1Cl 20006425 GKRRXMJXQWUNOJ-HXUWFJFHSA-N 469.003 3.170 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 21093966 IHEPWUJZGPPYLR-AWEZNQCLSA-N 461.312 3.383 0 40 JGAB COc1ccccc1CN1CCN([C@H](c2ccc(C)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 22928890 WGRFPQYQGPWGAR-UKILVPOCSA-N 462.598 3.076 0 40 JGAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCOCC1 23107729 NXLBEWSCWWSSCY-QHCPKHFHSA-N 451.954 3.299 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23538089 CUKMQBDSZTTZAA-UHFFFAOYSA-N 471.623 3.277 0 40 JGAB CCn1c(=O)c2ccccc2n2c(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc12 23701573 DRWCYLNHSJQOFQ-UHFFFAOYSA-N 456.472 3.405 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)c2)cc1 23968311 IDXUVOHSTZZKKI-RUZDIDTESA-N 495.601 3.299 0 40 JGAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@H]2[C@@H]1C 30883837 DLEIHCAPCXBQFY-YHCLXSSISA-N 466.569 3.172 0 40 JGAB biogenic,in-vitro CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C 32126235 YDNGOYSXXFKWTO-UHFFFAOYSA-N 464.521 3.265 0 40 JGAB COc1ccc(OCc2nnc(S[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)n2C)cc1 32672040 NRHVSYYGNAFNPS-AWEZNQCLSA-N 476.580 3.138 0 40 JGAB CC(C)CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)C2=O)cc1 32814461 FFVJYEGPZSCVKI-RUZDIDTESA-N 498.605 3.166 0 40 JGAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 32857633 OVGPWQOLVKWARS-BFUOFWGJSA-N 459.549 3.373 0 40 JGAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1 32901578 XNBPAPIRVWWWOV-UHFFFAOYSA-N 452.536 3.451 0 40 JGAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cc(OC)cc(OC)c4)c3)n2)cc1 33293145 APBBENSGJUWTMS-UHFFFAOYSA-N 462.462 3.230 0 40 JGAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)ncn2)cc1 33311929 DMODMYHIDWGGAC-UHFFFAOYSA-N 452.555 3.413 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Cc1ccccc1 35354843 SBSBKSKGXRFEGP-UHFFFAOYSA-N 455.605 3.284 0 40 JGAB COc1ccc(C2=NN(C(=O)CN3CCN(C(=O)c4cccs4)CC3)[C@H](c3ccco3)C2)cc1 35392587 QESCPKOANABSNT-NRFANRHFSA-N 478.574 3.485 0 40 JGAB CN1C(=O)/C(=C/c2cn(CC(=O)NCc3cccs3)c3ccc(Br)cc23)NC1=S 39556422 RDXVXYGGDDXBEV-APSNUPSMSA-N 489.420 3.469 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1 57492702 FYBZJNOBYBFGJO-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB COC(=O)c1sccc1NC(=O)C[C@@H](CN1CCN(Cc2cccc(Cl)c2)CC1)C(=O)O 71284231 DGZFZNKIZADMJQ-INIZCTEOSA-N 479.986 3.035 0 40 JGAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 100078479 GPRZUDZLBAQJKJ-NVXWUHKLSA-N 476.714 3.400 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 101590201 BABKAYNXVYZGGU-ZGFBMJKBSA-N 479.492 3.362 0 40 JGAB O=C(Cc1ccccc1)N[C@@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 104123400 DWGISBCDQKLHPH-FTRWYGJKSA-N 454.785 3.323 0 40 JGAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222665026 VXLIVIXQUMINSZ-AWEZNQCLSA-N 467.385 3.494 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222855441 QSUCTYUCUYIDJH-SFHVURJKSA-N 495.601 3.301 0 40 JGAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222962511 RDUAGTZWOSSHIO-OAQYLSRUSA-N 473.639 3.403 0 40 JGAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)c2)CC1 224159849 LMHSGXDXOBNZSF-UHFFFAOYSA-N 477.999 3.047 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224667803 ITKUNFSOJIMKQB-LJQANCHMSA-N 477.602 3.314 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224680701 FOQZUFMNKTTYNC-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB COc1cc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)c(OC)cc1Cl 224917624 HHEOAEXXFDEZMN-UHFFFAOYSA-N 488.965 3.238 0 40 JGAB CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 225197425 QFSSQEDAMAGPKA-UHFFFAOYSA-N 460.581 3.409 0 40 JGAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(C)CCN(Cc3ccccc3)CC1)C2 257227133 FNVVFDODKRGXPU-WWPJHQMMSA-N 474.649 3.357 0 40 JGAB CC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc(F)cc4)OCC[C@@]31C2 257259761 KZVYXSAMPMOKBO-FDDNIGHCSA-N 466.619 3.476 0 40 JGAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(S(C)(=O)=O)cc1 260943111 UBEPRXPKWHNYOZ-APWZRJJASA-N 499.054 3.163 0 40 JGAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 408550117 DSMAXTGIOREJAV-GZTJUZNOSA-N 496.969 3.339 0 40 JGAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 408925778 PSHNGWAQEBIBIJ-UHFFFAOYSA-N 453.539 3.370 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 409056530 HGEMFLYPWDBYGT-WXUIRWOTSA-O 479.354 3.474 0 40 JGAB CC(=O)c1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 409409987 KKNSXGRLRBJWJR-UHFFFAOYSA-N 455.001 3.358 0 40 JGAB Cc1cccc(OC[C@]2(O)COCCN(Cc3cccc(OCCn4cc(C)cn4)c3)C2)c1 585281251 XIOOADZEMNRMNE-AREMUKBSSA-N 451.567 3.221 0 40 JGAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)Cc2ccccc21 643555283 YJMFKEBIFMRSEX-UHFFFAOYSA-N 490.608 3.208 0 40 JGAB COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)Nc1ccc(F)c(C(F)(F)F)c1 643636 OAMZIYQYTLQJNA-UHFFFAOYSA-N 451.394 3.378 0 40 JGAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=S 868472 QKJJONUKEPLZTN-SFHVURJKSA-N 459.543 3.232 0 40 JGAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)n1 1033585 ANFHFIJUJISARM-UHFFFAOYSA-N 452.945 3.348 0 40 JGAB Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2F)cc1 2638488 UJNDCLLQVZDZIQ-UHFFFAOYSA-N 485.566 3.286 0 40 JGAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@H](CCc3ccccc3)C2=O)sc2c1CCCCC2 3262932 ROOPOPYIJHJXMW-QGZVFWFLSA-N 469.563 3.295 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc2c(c1)OCCO2 3412805 ZFYFLEYGRSJSNT-UHFFFAOYSA-N 486.480 3.092 0 40 JGAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccccc2)cc1OC 3644603 CYCLTBNOSBWPPP-OAQYLSRUSA-N 452.532 3.458 0 40 JGAB COCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1cc(OC)cc(OC)c1 6904870 HDQULEHQCZDUKW-IBGZPJMESA-N 461.902 3.170 0 40 JGAB Cc1ccc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1NC(=O)c1ccco1 8855553 FSDUINJQNQYJRH-QHCPKHFHSA-N 475.501 3.107 0 40 JGAB CCOC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 8927746 DHTADZTVOBESDV-SFHVURJKSA-N 472.519 3.410 0 40 JGAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 9094851 NJXWDAYIVJESPZ-XMMPIXPASA-N 452.576 3.252 0 40 JGAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9282033 PTETZWTURLCOCC-DOMZBBRYSA-N 450.557 3.181 0 40 JGAB O=C(Cc1cccs1)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 9391036 DNTCIOGZNXIQKI-UHFFFAOYSA-N 459.622 3.222 0 40 JGAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)CC(=O)Nc1ccccc1Cl 9441518 OYEZYWNTRWZOMG-UHFFFAOYSA-N 479.002 3.024 0 40 JGAB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9491328 QNMABRIGXFJSFI-INIZCTEOSA-N 474.583 3.267 0 40 JGAB COc1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1S(=O)(=O)N1CCOCC1 9491486 GOKLAQYUGVVKPV-UHFFFAOYSA-N 479.605 3.300 0 40 JGAB COc1ccc(NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCCCC1 9506921 IJHOGJHRUJWLSP-UHFFFAOYSA-N 486.999 3.179 0 40 JGAB COc1ccc(-n2c(=O)c(CCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc32)cc1 9585663 NWBIFUWCWKEAQL-UHFFFAOYSA-N 457.486 3.372 0 40 JGAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21 9724197 KQQPCZVMASIWPI-GYHWCHFESA-N 477.583 3.404 0 40 JGAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)c2ccccc2O1 9724682 GUUHSCWHHOQHNG-AZGAKELHSA-N 484.556 3.387 0 40 JGAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCC(c2nc3ccccc3s2)CC1 9988846 SBIQKUDTJZQXQT-UHFFFAOYSA-N 454.577 3.131 0 40 JGAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 10022941 INOOGDHLHRZCBI-FQEVSTJZSA-N 495.992 3.038 0 40 JGAB O=C([C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1 10065515 IOUUCZXSJFMLRQ-QGZVFWFLSA-N 454.017 3.294 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1 10277233 DNXOYURGGDIQCI-UHFFFAOYSA-N 492.981 3.224 0 40 JGAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 10510430 ZZUCTBRWDJGAHP-UHFFFAOYSA-N 451.552 3.321 0 40 JGAB O=C(Cc1csc(-c2cccs2)n1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451508 ONPYETGSPWOKII-UHFFFAOYSA-N 453.636 3.445 0 40 JGAB CC[C@H](C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 12490855 LUSMKXKOCBQBGT-HKUYNNGSSA-N 468.583 3.215 0 40 JGAB Cc1nnc(SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1-c1ccccc1 12543340 OBDBDNZLOCXEQX-UHFFFAOYSA-N 479.562 3.274 0 40 JGAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(Br)cc1 12812727 HUINSQYPPRERRJ-KDOFPFPSSA-N 467.385 3.397 0 40 JGAB CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)CC1 12870782 PLUMJRUUQXWUKH-MZBJOSPHSA-N 492.664 3.203 0 40 JGAB biogenic COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)CC1=O 12912385 IINGGKUHHYQTKO-STQMWFEESA-N 460.870 3.001 0 40 JGAB COc1ccc(N2C(=O)C(=O)N(CN3CCC[C@H](c4nc5ccccc5s4)C3)C2=O)cc1 12936592 MLSRZXSIJLZCRR-HNNXBMFYSA-N 450.520 3.437 0 40 JGAB Cc1ccc(CN2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)CC2=O)cc1 12980484 IINPVQKFFCRGMO-QHCPKHFHSA-N 483.634 3.000 0 40 JGAB Cc1cc(C)c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1 13096546 USLYFFCLELKRLO-UHFFFAOYSA-N 480.586 3.455 0 40 JGAB COc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1OC 13149047 PGSFMSYLWCTMPB-UHFFFAOYSA-N 494.529 3.114 0 40 JGAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc2c(c1)OCCO2 13150906 YTRHKUZZPYTVOT-UHFFFAOYSA-N 468.554 3.218 0 40 JGAB O=C(CSc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)NCc1ccco1 13165025 WOTVAHXSLSVMNX-UHFFFAOYSA-N 455.517 3.115 0 40 JGAB COc1ccc(OC)c([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3OC)CC2)c1 13504091 ORIOQRKEZODXMN-HSZRJFAPSA-N 466.586 3.366 0 40 JGAB O=C(O)/C=C/C(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1 13576338 UUSZVRRYTIUTOI-FDMDGMSGSA-N 475.320 3.453 0 40 JGAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 13959707 CQJSBYAAEYYIEE-FNUHDPNESA-N 489.988 3.261 0 40 JGAB O=C(N[C@@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14160380 AAELXFZAZHKLGH-HXUWFJFHSA-N 466.515 3.147 0 40 JGAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14240724 IDBCHLMDLLQYNF-KXBFYZLASA-N 484.043 3.079 0 40 JGAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2C)cc1 16283096 GRLYVUHGPGFPHW-UHFFFAOYSA-N 450.973 3.373 0 40 JGAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1C 19856689 WKEUTXAMYKAYRU-UHFFFAOYSA-N 493.651 3.273 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150805 NHDGXWCFMJERDE-UXGLMHHASA-N 474.538 3.469 0 40 JGAB O=C(O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20494281 WMHSCWCRTVIXJW-UHFFFAOYSA-N 481.368 3.328 0 40 JGAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc2)C1 21740123 OKSVWZJOFHVEMW-GASCZTMLSA-N 495.527 3.345 0 40 JGAB COc1ccc(-c2cc(C(=O)N(Cc3cccc(OC)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786619 JWWHWSVKXQRTQF-SFHVURJKSA-N 456.520 3.188 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 22131920 VQMXRULFNSRHFD-HXUWFJFHSA-N 458.580 3.497 0 40 JGAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 22357531 IOCASYJERJVJQM-LJQANCHMSA-N 494.617 3.441 0 40 JGAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22934539 RINIDQPTADUOFW-FGTMMUONSA-N 470.536 3.319 0 40 JGAB Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12 22998630 IKLSOKINJADOJM-FQEVSTJZSA-N 453.564 3.418 0 40 JGAB O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 23827591 FSRRSYXFNXEEGU-UHFFFAOYSA-N 459.380 3.210 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c1 24612011 DDLSPWFHHZCOQB-IZZDOVSWSA-N 481.662 3.394 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cnn(Cc4ccccc4Cl)c3)CC2)cc1 25779591 JEDLRLMIVOSWGU-UHFFFAOYSA-N 472.998 3.430 0 40 JGAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32000635 SIJTXCQDZKJOHB-UHFFFAOYSA-N 473.570 3.030 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)n(C)c1 32211165 MFOFHWJVILXTBI-KRWDZBQOSA-N 489.667 3.184 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@@H](C)C(=O)c3c[nH]c4ccccc34)c2c1 32792930 XGFBUDKUQSPQBR-HNNXBMFYSA-N 495.557 3.468 0 40 JGAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1nc2ccccc2[nH]1 32819149 KNIRAEFJRDUIQD-ZFWWWQNUSA-N 462.959 3.165 0 40 JGAB CC[C@H](C)NC(=O)Cn1c2ccccc2c2ncn(Cc3nc(-c4ccccc4)no3)c(=O)c21 33280893 SIAOBUSSRISHQN-INIZCTEOSA-N 456.506 3.364 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCO)c1ccc(Cl)c(Cl)c1 33731453 GRLNSADCFQISAW-UHFFFAOYSA-N 461.367 3.004 0 40 JGAB Cc1ccc(C(=O)N[C@@H](N2CCOCC2)C(Br)(Br)Br)cc1 34133194 DYWBAXRSTOGKBM-ZDUSSCGKSA-N 485.014 3.222 0 40 JGAB O=C(CN1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)CC1)Nc1ccc(F)cc1 35307961 LHLZCGKQGDHYHL-UHFFFAOYSA-N 489.960 3.404 0 40 JGAB O=C(Nc1ccc(-n2ccnc2)cc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 40134814 FRAYFKOMUSZDST-UHFFFAOYSA-N 480.468 3.164 0 40 JGAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1C 57427026 ODTBQVKLKQBKFK-UHFFFAOYSA-N 451.523 3.345 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478463 VLPHZXUAXSEGFT-DEOSSOPVSA-N 466.557 3.381 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1 67218479 WICXEYSKHRAOEX-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB CC(C)N(Cc1ccccc1)C(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 71772385 DDISIFOAMJEIFD-UHFFFAOYSA-N 475.505 3.229 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(NC(=O)N4CCCC4)c3)C2)s1 71817145 UMQLFIIHILBNAL-LJQANCHMSA-N 490.651 3.401 0 40 JGAB COc1ccc(-c2noc(CN3CCN(Cn4nc(SC)sc4=S)CC3)n2)cc1 95947221 VDRSMMMYBKEPAF-UHFFFAOYSA-N 450.615 3.230 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222381464 AXJIVSOQCBBTCD-LJQANCHMSA-N 473.639 3.222 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 222450309 WHUHRTXIWCDLDP-FQEVSTJZSA-N 497.592 3.493 0 40 JGAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c2ccccc2O1 222674057 KEHFYMACJFZIIV-HSZRJFAPSA-N 496.541 3.142 0 40 JGAB O=C(O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)o1 223158105 GUDWSFBMYBMRGK-XZOQPEGZSA-N 478.574 3.345 0 40 JGAB COc1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 223387198 NPHIDKSURGWKNG-UHFFFAOYSA-N 454.917 3.262 0 40 JGAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 223651934 FWAIBBKEBWVZLR-KRWDZBQOSA-N 478.611 3.351 0 40 JGAB Cc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230249 UMWAERSNOUTBED-DEOSSOPVSA-N 466.559 3.288 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225399165 MXTHCWZAZCJMJG-JOCHJYFZSA-N 489.638 3.103 0 40 JGAB CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)s1 225785231 NRHNNSIDIXQYME-UHFFFAOYSA-N 455.414 3.405 0 40 JGAB O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 257236055 HAPKSIKBZSYNRA-XMMPIXPASA-N 469.925 3.474 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3cc(C)ccc32)cc1 260844021 DJUFUIDQPYOMBM-XMMPIXPASA-N 482.558 3.155 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260885807 CLFZYIDTBQSSSL-LJQANCHMSA-N 459.612 3.093 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 408553862 BQGQKXSBNTYEAE-UHFFFAOYSA-N 466.987 3.261 0 40 JGAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1C 408583484 ZYJCCJOEIVAUBL-NRFANRHFSA-N 489.576 3.077 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)c(Br)c1O 409123273 BMBFSMOOHCPQEY-XVNBXDOJSA-N 467.091 3.047 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)c1ccccc1 409238806 NWBIKVFLLJJSBB-KRWDZBQOSA-N 468.531 3.150 0 40 JGAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409342953 DAQZUCQWPMGHQV-UHFFFAOYSA-N 453.524 3.217 0 40 JGAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC 409350994 WSQFQOUVKAGQMO-ZDLGFXPLSA-N 465.524 3.263 0 40 JGAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1ccnc1 585281590 LZSGITMHJDUHAE-DQEYMECFSA-N 487.984 3.001 0 40 JGAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3nnc(C(C)C)s3)[C@@H]21 604419705 VHKNGYUYROWDHD-OAQYLSRUSA-N 493.545 3.432 0 40 JGAB O=C1NCCOCCOc2ccc(C(=O)NCCOc3ccccc3)cc2Cc2cccc1c2 643572458 CMPOTWOEARNADJ-UHFFFAOYSA-N 460.530 3.225 0 40 JGAB C[C@]1(c2cccc(CNC(=O)N3CCc4[nH]c5ccc(Br)cc5c4C3)c2)NC(=O)NC1=O 1118516923 OSINWBNYDOLSRO-HSZRJFAPSA-N 496.365 3.253 0 40 JGAB CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n21 1813015 BZNSFPQGBRDMFS-FNGUVFISSA-N 452.532 3.098 0 40 JGAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc3c(c2)OCO3)c1 4092875 NEVBMTRPFDESKG-UHFFFAOYSA-N 480.565 3.315 0 40 JGAB CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C(=O)OCC)[C@H]1c1ccc(N(C)C)cc1 5541912 VFUJCGSMUUQBOA-NZCWTCFWSA-N 453.535 3.055 0 40 JGAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 8823975 YJDYKKZJSKJVPX-SFHVURJKSA-N 460.914 3.438 0 40 JGAB CCc1cc(=O)oc2cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)ccc12 9034054 DBOGDAOJZKZMNL-QFIPXVFZSA-N 460.486 3.342 0 40 JGAB biogenic COc1ccc(Cl)cc1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 9125161 YBUYXQTZKDLNKQ-UHFFFAOYSA-N 489.775 3.384 0 40 JGAB COc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)c(OC)c1 9366568 ZJLOWYMMJRWBTO-UHFFFAOYSA-N 456.549 3.489 0 40 JGAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(-n3c(=O)c(C(C)C)c(C)n3C)cc1)OCO2 9526088 LVXXETJANGLLFZ-UHFFFAOYSA-N 471.535 3.340 0 40 JGAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)NCc1ccc2c(c1)OCO2 9536184 HZRAWIWDSHMSIY-SFHVURJKSA-N 470.526 3.400 0 40 JGAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OCC(=O)N1CCOCC1 9547047 SKYNIJGPECZVRS-RUZDIDTESA-N 477.517 3.293 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)cc1 9666862 XWLVTPAOECQHLL-UHFFFAOYSA-N 489.601 3.325 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9731595 VYRWHYAIRFSSNH-UHFFFAOYSA-N 476.624 3.007 0 40 JGAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(Cl)c2)ccc1F 9748195 FZAMVWAXSGWBIJ-SFHVURJKSA-N 481.977 3.476 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)cc1 9753717 IYIFWSSYAUBXPV-UHFFFAOYSA-N 483.590 3.155 0 40 JGAB CCN(C(=O)COc1ccccc1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9782237 OKBYZBWISJOGSH-UHFFFAOYSA-N 470.529 3.266 0 40 JGAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1CC(=O)N1CCCC1)Nc1ccc(Br)cc1 9789949 GPRJFZJGICONEF-LJQANCHMSA-N 471.355 3.227 0 40 JGAB NC(=O)c1nn(CC(=O)Nc2ncc(Cc3c(Cl)cccc3Cl)s2)c(=O)c2ccccc12 9823304 WSEQPMNALVLSLH-UHFFFAOYSA-N 488.356 3.488 0 40 JGAB CCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)/C=C/c1ccccc1 10513004 NZSDLFKKEYXIIH-GZTJUZNOSA-N 479.624 3.332 0 40 JGAB CCOC(=O)C1=C(CSc2nncn2-c2cccc(OC)c2)NC(=O)N[C@@H]1c1ccccc1 11523399 AEZZZRLEOGFLRD-HXUWFJFHSA-N 465.535 3.239 0 40 JGAB CCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCCc2ccccc2)cc1 12137471 SUERVNDTLIQRQX-HSZRJFAPSA-N 452.551 3.372 0 40 JGAB Cc1ccn2c(=O)cc(CNc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 12536071 FUGGDDCXICFXBL-UHFFFAOYSA-N 478.530 3.187 0 40 JGAB Cc1nc(CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cs1 12698257 RTUARFYWXZEALU-UHFFFAOYSA-N 495.262 3.483 0 40 JGAB Nc1c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(=O)[nH]c(=O)n1C1CC1 12803297 VMVOOVFVHCTRPD-UHFFFAOYSA-N 451.533 3.100 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1 12861933 CQUYMRWJWNQGPL-UHFFFAOYSA-N 477.558 3.110 0 40 JGAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)N[C@H](C)CCc3ccccc3)[C@@H]4C2=O)cc1 12893685 AXVILVMEOGQDNB-SIBGHZOOSA-N 459.546 3.069 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCCn3ccc4ccccc43)CC2=O)cc1 13101908 MCVARETUPFEYFF-OAQYLSRUSA-N 496.633 3.231 0 40 JGAB COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 13397034 PPVMWMSYIPLHLC-DELVEFKNSA-N 470.525 3.300 0 40 JGAB CC(C)CN(C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 16097335 AOJIKUZCNJBNOC-CYBMUJFWSA-N 497.689 3.477 0 40 JGAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2N)cc1 16756076 GURWBGBAUSJASJ-UHFFFAOYSA-N 456.572 3.253 0 40 JGAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2 17190395 YIPPODYZAQGBOQ-QFIPXVFZSA-N 473.529 3.437 0 40 JGAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1 19869036 GFRHIYXRZGLNPP-UHFFFAOYSA-N 469.513 3.489 0 40 JGAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)n2n1 21722654 IFYCBDBZXWHGSY-UHFFFAOYSA-N 481.603 3.069 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCCC3)C2)cc1 22258952 QCFXWKZTYQTHLM-IBGZPJMESA-N 455.580 3.270 0 40 JGAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)C1 22780549 RTYBEURQGYCQMI-ZRZAMGCNSA-N 469.674 3.128 0 40 JGAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1ccccc1F 23078038 NPFMBYOTDHMQIY-AWEZNQCLSA-N 459.499 3.491 0 40 JGAB O=C(Cn1ncc(Br)c(Br)c1=O)Nc1ccc(C(F)(F)F)cc1 24037550 ORTBNRMDJJWXMT-UHFFFAOYSA-N 455.028 3.426 0 40 JGAB O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 27312469 ANDPTVGFAHHDEY-UHFFFAOYSA-N 467.547 3.249 0 40 JGAB CCCn1c(=O)n(C)c(=O)c2c(SCCS(=O)(=O)c3ccc(Cl)cc3)nc(C(C)C)nc21 32865381 XIABJKCNBRQZMI-UHFFFAOYSA-N 497.042 3.243 0 40 JGAB COCCCn1c(=O)c2ccccc2n2c(SCCS(=O)(=O)c3ccc(Cl)cc3)nnc12 32865389 XBJLWJJXSWVPSH-UHFFFAOYSA-N 493.010 3.300 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 33538240 YZOJHBITXQVSJD-MRXNPFEDSA-N 454.976 3.301 0 40 JGAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN(Cc2ccccc2F)C2CC2)CC1 36385068 YTNMTCJNBJLSNK-UHFFFAOYSA-N 452.574 3.190 0 40 JGAB CCc1cccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)c1 39478200 VTSWXJCUFCQDBF-UDWIEESQSA-N 454.504 3.209 0 40 JGAB Cc1cc(F)ccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O 40477176 JBPIDBWZITVNRF-UHFFFAOYSA-N 460.391 3.141 0 40 JGAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2c1=O 48989130 AJPFSIDCHXNJKJ-UHFFFAOYSA-N 460.490 3.269 0 40 JGAB O=C(CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)Nc1ccc2oc(=O)ccc2c1 54360693 UNQPTUFKERFQQK-LSCVHKIXSA-N 450.428 3.197 0 40 JGAB O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945535 WHOFIXWXWQXBIJ-HSZRJFAPSA-N 468.573 3.405 0 40 JGAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)C3)cc2n1 57774672 GDTDUZDKZLTOMW-GFCCVEGCSA-N 468.457 3.217 0 40 JGAB CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)C1 58266235 AFITXZBDFHPHCZ-RREJOZQWSA-N 462.635 3.057 0 40 JGAB O=C(NC[C@H](c1ccco1)N1CCOCC1)c1nc(Cc2c(Cl)cccc2Cl)no1 61717525 ALOQSWATJKARRP-MRXNPFEDSA-N 451.310 3.364 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c1=O 67205552 XCGMKBHXXWKBSB-SFHVURJKSA-N 477.586 3.419 0 40 JGAB COc1ccccc1CNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 67898979 HKVVWSKMYGLDFI-IGSFEVEDSA-N 494.636 3.359 0 40 JGAB biogenic,in-vitro COc1cc([C@H](c2sc3ncnn3c2O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 96817172 VAQNFPUTWLXLNV-OAQYLSRUSA-N 495.605 3.429 0 40 JGAB COc1ccc(CNC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97943715 ZJNQUOASFJOKQT-DEOSSOPVSA-N 489.576 3.035 0 40 JGAB CC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102086512 KNJJNPRPAWECJH-RJQIIPCNSA-N 454.526 3.492 0 40 JGAB O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104200674 SDFDJNSQTCCFRD-MYNUTGAYSA-N 458.381 3.144 0 40 JGAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 106743723 VAVYREYQXXGLEI-UNOMPAQXSA-N 470.503 3.312 0 40 JGAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118916599 AWDRATDZQPNJFN-KHSHWGDUSA-N 499.714 3.397 0 40 JGAB O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@H]1CN(Cc2ccccc2F)CCS1(=O)=O 200245039 ZTBITMFBCUYPPF-JOCHJYFZSA-N 479.537 3.002 0 40 JGAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 223866635 MIOFLINMXAJDIP-INIZCTEOSA-N 499.054 3.163 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223867430 XEOPOJBCEQXUPY-JCGIZDLHSA-N 480.392 3.188 0 40 JGAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475985 MCSZQFGTNDPLNY-DEOSSOPVSA-N 498.601 3.213 0 40 JGAB O=C(NCc1cccc(CN2CCCC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224628091 ABOXDXZYYIPMBY-JOCHJYFZSA-N 462.015 3.405 0 40 JGAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224657245 OUTHIKJXICOXTE-LJQANCHMSA-N 489.613 3.458 0 40 JGAB Cc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(C4CC4)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@H]2O4)cc1Cl 245230045 KSWINQPILWQBAS-YABPFRPZSA-N 491.975 3.216 0 40 JGAB COc1ccccc1CC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)CC1 257220072 DJKIYJYWFPJGEL-UHFFFAOYSA-N 479.621 3.090 0 40 JGAB Cc1cc(C)c2[nH]c(CCC(=O)N(C)C[C@]3(O)CCN(c4cc(C)nc5ccncc45)C3)nc2c1 257258874 KVWHNZZLTLINTE-HHHXNRCGSA-N 472.593 3.464 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)N1CCOCC1 408597961 WZTZRJJZIZHGLK-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1 408661347 MLIYXCMZJZIEAM-IWMITWMQSA-N 450.491 3.416 0 40 JGAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408669509 WHLLSXIWJBYGJJ-MRXNPFEDSA-N 458.898 3.442 0 40 JGAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@H]2c2ccc(Cl)cc2)cc1 409057210 JVPDEJLLLHMDFL-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB CCc1ccccc1NC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409378984 TXCPZOILWVHVQP-UHFFFAOYSA-N 452.536 3.295 0 40 JGAB CS(=O)(=O)NCC(=O)N1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1 643567901 COBIYBGTSFSTEI-UHFFFAOYSA-N 495.985 3.011 0 40 JGAB CN1CCC[C@@]1(Cc1ccccc1)C(=O)N1CC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)CO2 1848355766 IOUXVYLHHHNMSG-IZZNHLLZSA-N 467.997 3.381 0 40 JGAB COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccccc2)cc1 1320892 WWVDSGOWXFYCSV-UHFFFAOYSA-N 462.487 3.356 0 40 JGAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F 2208497 IPHBNPIONPTRGN-NRFANRHFSA-N 499.511 3.186 0 40 JGAB O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3241240 ZKVCEWCOYGKBAK-UHFFFAOYSA-N 476.982 3.256 0 40 JGAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC 3393253 XYUMRTQEFMQVFD-UHFFFAOYSA-N 456.524 3.093 0 40 JGAB Cc1ccccc1-n1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1c[nH]c2ccccc12 3435426 SLYFUYFOBBPMST-MRXNPFEDSA-N 481.603 3.119 0 40 JGAB Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1[C@@H]1COc2ccccc2O1 3477908 QGNQNNLGWIDQNM-INIZCTEOSA-N 486.351 3.390 0 40 JGAB COc1ccc(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1F 3523352 YBCAYZKJRDMBQR-UHFFFAOYSA-N 492.569 3.203 0 40 JGAB Cc1cccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 6443541 MIMGYUMLJDGFSX-UHFFFAOYSA-N 477.542 3.394 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccccc1CN1CCCCC1)n2C 8719694 ZZQSZOUTLGWVSB-UHFFFAOYSA-N 497.665 3.059 0 40 JGAB CSCC[C@H](NC(=O)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(C)C)C(=O)O 8772036 JZRPXJIQVCQIPT-JQHSSLGASA-N 464.588 3.176 0 40 JGAB biogenic CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nc(C(C)C)nc21 8772240 LLIPLBOURGGMSE-UHFFFAOYSA-N 471.583 3.146 0 40 JGAB COc1cccc(-c2nn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c3nc(C)sc23)c1 8798154 SVNOBDVKUMFVPC-UHFFFAOYSA-N 475.574 3.186 0 40 JGAB CCCCc1ccc([C@@H](NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)C(C)C)cc1 8825270 KVDUSQFDMPXDRU-NRFANRHFSA-N 453.587 3.070 0 40 JGAB COc1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1 8825492 QMDQMVGCEZMMEM-UHFFFAOYSA-N 458.486 3.411 0 40 JGAB CCOCCCN1C(=O)C2=C(N[C@@H]1c1ccccc1)N(CCOC)C(=S)N[C@@H]2c1ccccc1 8877923 BUXSRUSCZFRVCZ-PKTZIBPZSA-N 480.634 3.333 0 40 JGAB Cc1cc(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 9180089 OFPDYMYSUSPBOJ-QFIPXVFZSA-N 481.570 3.127 0 40 JGAB CC(C)Cc1ccc([C@H](C)NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9205924 QMMCZXBGEAFIFH-SFHVURJKSA-N 477.652 3.271 0 40 JGAB O=C(Cc1ccccc1)Nn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O 9434189 BGHMQJNQNVEFAL-UHFFFAOYSA-N 469.526 3.010 0 40 JGAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1 9519203 QKPWRTVJADTOLU-UHFFFAOYSA-N 475.549 3.089 0 40 JGAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9539400 GLDRFFJEEXNFOP-SFHVURJKSA-N 490.482 3.034 0 40 JGAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)ccc4C)nn23)cc1 9578573 IKSZDSXRNXLOAL-UHFFFAOYSA-N 490.589 3.453 0 40 JGAB O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9580229 SXHLAMMLUOJMER-UHFFFAOYSA-N 499.010 3.025 0 40 JGAB COC(=O)c1sc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)c(C(=O)OC)c1C 9664430 AIUZZAIOQDFSPI-UHFFFAOYSA-N 456.476 3.282 0 40 JGAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9725114 UIYKWWYNESJCCQ-UHFFFAOYSA-N 480.468 3.164 0 40 JGAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9798946 VXUGKLHRMGTOSM-FQEVSTJZSA-N 451.479 3.084 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9883550 FQDQLXYCEYRRSV-OAQYLSRUSA-N 488.496 3.336 0 40 JGAB COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9974424 JVDVKSHYQBGNHE-AWEZNQCLSA-N 453.358 3.497 0 40 JGAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 10274115 GMHHGJNYWWVDDQ-RDJZCZTQSA-N 477.993 3.145 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)N1CCC(C)CC1 11291919 XIBHNOXUNKFJQO-SFHVURJKSA-N 466.600 3.064 0 40 JGAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C[C@H]2CCCO2)C(=O)C(=O)NC2CCCC2)cc1 12640718 GLVKINLWNKQOSX-DHIUTWEWSA-N 467.566 3.012 0 40 JGAB O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@H](C(=O)NC1CCCC1)c1cccs1 12641246 CNAHVQYCTMDQHU-NRFANRHFSA-N 454.596 3.331 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)Nc1ccc(N2CCCC2)cc1 12641391 ZPDVBZZRUYEPIM-SANMLTNESA-N 472.593 3.201 0 40 JGAB O=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12754346 UUHOGVQTEDNDRJ-UHFFFAOYSA-N 450.507 3.314 0 40 JGAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC(C(=O)N2CCCCC2)CC1 12914524 IKIORYAFXDWTHE-UHFFFAOYSA-N 450.583 3.378 0 40 JGAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCCCOc1ccc(OCc2ccccc2)cc1 13011806 FKCRJBMAPXFBBB-ZEQRLZLVSA-N 462.546 3.492 0 40 JGAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc1ccccc1Br 13108098 GKCQXVZRTRBEAJ-UHFFFAOYSA-N 475.387 3.033 0 40 JGAB COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1 13151163 XNYOSZYEZSURFL-UHFFFAOYSA-N 466.563 3.216 0 40 JGAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc(F)cc2)cc1 13501649 YPMYKIJFXDWWCL-UHFFFAOYSA-N 470.526 3.359 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13677957 WZBGJKDMIMXLBL-JOCHJYFZSA-N 466.515 3.209 0 40 JGAB C[C@@H]1Oc2ccccc2N(CCC(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)C1=O 14120264 GABCSZPPGMHQHC-SFHVURJKSA-N 457.958 3.067 0 40 JGAB COc1cccc(CCNC(=O)Cc2csc(NC(=O)c3cc(OC)cc(OC)c3)n2)c1 15881060 HRJCLCYHBDCZCM-UHFFFAOYSA-N 455.536 3.323 0 40 JGAB biogenic CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)CC1 16837274 YVULZAKWURBHOL-UHFFFAOYSA-N 451.932 3.055 0 40 JGAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1 16842159 UGRVUCSVYWPZHA-UHFFFAOYSA-N 450.567 3.083 0 40 JGAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cs2)cc1 17343627 MNTRAKLXMOUSRU-UHFFFAOYSA-N 485.587 3.036 0 40 JGAB COc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)N(C)C)cc1 17913359 GPOKCJCOQXQLPL-VWLOTQADSA-N 485.650 3.004 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCC(=O)Nc3c(C)cc(C)cc3C)c2c1 17960836 HSWQTQPEMRPCKO-UHFFFAOYSA-N 498.605 3.265 0 40 JGAB COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1 18204749 HMAHFPIYDNABCV-INIZCTEOSA-N 498.557 3.402 0 40 JGAB CCN(C(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 18518460 BWPZKKFMWATNHM-JKSUJKDBSA-N 498.074 3.037 0 40 JGAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(C)ccc3F)n2C)S(C)(=O)=O)cc1 19925925 MMGUSKKEALHKKW-UHFFFAOYSA-N 477.587 3.268 0 40 JGAB COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008975 NVCPBHSLLVUVMQ-QFIPXVFZSA-N 482.558 3.319 0 40 JGAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1OC 20035787 GVYHAHDCMHCLSJ-CYBMUJFWSA-N 471.373 3.110 0 40 JGAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898480 JVQCGZOHRLGOIJ-UHFFFAOYSA-N 457.596 3.395 0 40 JGAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1ccc(Cl)cc1Cl 21238432 PSKIRUDLUJECKW-MQJDWESPSA-N 464.305 3.367 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)cc1OC 22540128 FGGMMLSEHBRAEW-DOTOQJQBSA-N 450.532 3.121 0 40 JGAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)Nc3ccncc3)CC2)cc1 24701644 RTDBUHPKCHUAQD-UHFFFAOYSA-N 478.574 3.398 0 40 JGAB CCc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nc(N)c1-c1ccc(Cl)cc1 25589064 YWQVOOKEBPHVOB-MRXNPFEDSA-N 481.043 3.212 0 40 JGAB C[C@H](OC(=O)c1sccc1S(=O)(=O)N1CCCC1)C(=O)Nc1ccc(OC(F)F)cc1 25807518 MRTWELAPUVAWRA-LBPRGKRZSA-N 474.507 3.318 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)cc1NS(=O)(=O)c1ccc(F)cc1 29796637 POJXNDXNMWCSOA-OAHLLOKOSA-N 475.542 3.365 0 40 JGAB COc1ccc(OCCN2CCN(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 29975536 UWIUTKPOOAJAFH-UHFFFAOYSA-N 475.593 3.393 0 40 JGAB COC(=O)[C@]1(c2ccc(OC)cc2)N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 31818666 YPDMOUDXMDKCDH-NLJXWPIHSA-N 486.524 3.222 0 40 JGAB COc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)n1 32386205 GQEVCCBYLGSRGP-QGZVFWFLSA-N 451.483 3.121 0 40 JGAB CN(Cc1cccnc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(Br)c2)n(C)c1 32925984 USUQIWWAEHCRLE-UHFFFAOYSA-N 463.357 3.256 0 40 JGAB NC(=O)c1ccccc1NC(=O)c1cc(I)ccc1I 33607940 QLOUOVOWIPSHTL-UHFFFAOYSA-N 492.054 3.247 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 33777486 DWQFSKQDMLQPDO-UHFFFAOYSA-N 458.321 3.161 0 40 JGAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nnc12 35528570 BDNXGKPLHLESRN-OAHLLOKOSA-N 481.578 3.343 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)N[C@@H](C)c1ccc2c(c1)OCO2 36395466 BBJDLCNWHIVDCW-FUHWJXTLSA-N 464.609 3.310 0 40 JGAB CSc1nnc(CCCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)n1C1CCCC1 40024638 HVLZRLPOXNMSJW-UHFFFAOYSA-N 477.656 3.227 0 40 JGAB CC(C)(C)CCN1CCN(C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 40157611 YAGCBWJNOQDKHG-NRFANRHFSA-N 499.681 3.303 0 40 JGAB COc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1Cl 46046897 IUYHGKJPGDZQKU-UHFFFAOYSA-N 459.890 3.412 0 40 JGAB COc1ccc(NC(=O)[C@H](C)Sc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1 46047662 YZXRFPZDQLXAAK-AWEZNQCLSA-N 451.508 3.017 0 40 JGAB COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414446 XCWCRFUYGQNAEX-RUZDIDTESA-N 479.577 3.440 0 40 JGAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985287 DOHYHFQGNUDYMI-QFIPXVFZSA-N 466.515 3.458 0 40 JGAB COc1cccc(CNC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)c1OC 67289596 AQUIAVIBYIVRGP-UHFFFAOYSA-N 460.490 3.207 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104749520 GVAYUJORXKZPMY-ORQYLMBXSA-N 495.601 3.414 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O)c(Br)c3)C2=O)o1 106027559 XMGJPCHQEHFTQR-SDQBBNPISA-N 455.648 3.281 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 222903265 VEQAQOAYNWLKQK-IBGZPJMESA-N 479.602 3.335 0 40 JGAB S=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1CCN1CCOCC1 223126352 GBONWWIYWWUHIN-IRXDYDNUSA-N 453.431 3.210 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223233783 RVSYWSAJHHHRHC-NRFANRHFSA-N 477.602 3.234 0 40 JGAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC)c1ccc(OC)c(OC)c1 223255493 XBEYNALKYOHKTH-IBGZPJMESA-N 464.584 3.163 0 40 JGAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223648145 IXJNQARCHFDVLR-QFIPXVFZSA-N 499.633 3.253 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224369513 NVBIWOZBUIDYBI-NRFANRHFSA-N 498.020 3.497 0 40 JGAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)ccc1NS(C)(=O)=O 225441633 DEXQBGVFGAEHBN-VQTJNVASSA-N 457.581 3.275 0 40 JGAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccc(OC)c(NCc3ccncc3)c2)C1 257202166 AKTBQEQKAPVGCM-SANMLTNESA-N 459.550 3.017 0 40 JGAB Fc1ccc(Oc2nccnc2[C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257241142 HWTLWCLZCIMUTC-GOSISDBHSA-N 450.518 3.414 0 40 JGAB CC1(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)CCN(S(C)(=O)=O)CC1 257266035 MBHWMIBAYHDMJI-OAQYLSRUSA-N 477.030 3.446 0 40 JGAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3cccc(F)c3)C2)CC1 257344831 ZYUTZEYVKCJSED-SANMLTNESA-N 453.558 3.291 0 40 JGAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260920448 GQGYHKTVHHLLEK-OFNKIYASSA-N 473.639 3.483 0 40 JGAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1 408581742 UDXOPYRUBPRSBR-OAQYLSRUSA-N 489.576 3.022 0 40 JGAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 408595327 HGBHUXGGTMBARK-CQSZACIVSA-N 457.531 3.493 0 40 JGAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)c(Cl)c1 408635721 HTBULFSDSSBBTM-UHFFFAOYSA-N 495.754 3.184 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 409317163 PIPJPFMPGWCZFT-UHFFFAOYSA-N 450.004 3.003 0 40 JGAB CCCN(CCC)C(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409376672 CKWBKOUPIMPIPL-UHFFFAOYSA-N 466.991 3.396 0 40 JGAB O=C(Nc1nc2ccccc2n1CCCn1ccnc1)c1ccc2c(=O)n3c(nc2c1)CCC3 590691582 KWSRUHLOYGAYQT-UHFFFAOYSA-N 453.506 3.232 0 40 JGAB Cc1cc(C)c2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 1335322 LLKJDELUXGZJCC-GOSISDBHSA-N 476.982 3.405 0 40 JGAB Cc1ccc(OS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(-n2nc3ccccc3n2)c1 2059458 FJSMLSQGCLFSRU-UHFFFAOYSA-N 462.487 3.150 0 40 JGAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(COc2ccccc2)cs1 3265501 HVOGGUSGADFVIC-UHFFFAOYSA-N 487.603 3.314 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3360434 FFBPMTPQAWKHBS-QGZVFWFLSA-N 474.583 3.201 0 40 JGAB COc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 3437955 LEEAMWCVKLWUHP-UHFFFAOYSA-N 461.536 3.308 0 40 JGAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(C)cccc4s3)cc2)CC1 3987256 JAZFKJAWLUTRGW-UHFFFAOYSA-N 488.591 3.320 0 40 JGAB CCCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6481512 LPWAFZIMDYFTID-GOSISDBHSA-N 487.626 3.487 0 40 JGAB CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C)C(=O)NC1CCCC1 6631443 OVENIMRLFLYKEM-QGZVFWFLSA-N 480.544 3.358 0 40 JGAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc3c(c2c1=O)CCC3 6905251 BJAZXWFSMMNUKK-UHFFFAOYSA-N 475.592 3.341 0 40 JGAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc(-c3ccccc3Cl)n2N)n1 8647141 ZEODHXMLEIKPRW-UHFFFAOYSA-N 471.930 3.177 0 40 JGAB CCn1c(SCC(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)nnc1-c1ccco1 8734329 ZTNKVKVWRLCCJE-FQEVSTJZSA-N 481.578 3.457 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O 8903289 KCMBUGHYNWGAGN-UHFFFAOYSA-N 489.717 3.040 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c2c[nH]c3ccccc23)cc1 9048489 MTAMHESLSVSESV-HRFSGMKKSA-N 486.528 3.485 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cccc(F)c3)c2)cc1 9285218 IXMPIJIXIFQFMQ-UHFFFAOYSA-N 458.467 3.431 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 9288753 IJABYCOZWQGHDZ-SFHVURJKSA-N 471.579 3.252 0 40 JGAB CCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9292455 GAULSNDUVHNVNI-UHFFFAOYSA-N 461.522 3.267 0 40 JGAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(Nc2ccccc2OC)s1 9338597 WACXXIUIVDOVQI-MRXNPFEDSA-N 458.565 3.283 0 40 JGAB C[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c2ccccc2S1 9414632 NWBMAFIWMQWDKC-FATZIPQQSA-N 453.520 3.100 0 40 JGAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1 9519306 KQHRWHSAAATQIT-KRWDZBQOSA-N 475.549 3.058 0 40 JGAB CCc1ccccc1-n1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1N1CCOCC1 9592529 LKGOTMHDSOGRDN-UHFFFAOYSA-N 494.621 3.205 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 9614922 ORVDXVAKZHFCBG-UHFFFAOYSA-N 453.524 3.217 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1 9628454 KMASRXMWJGZLLF-BBTUJRGHSA-N 450.601 3.022 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)c3ccc(CC(N)=O)s3)n2C[C@@H]2CCCO2)cc1 9666563 INIODGPORPQJBZ-INIZCTEOSA-N 472.592 3.197 0 40 JGAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9779013 PLYUOOAYPNPYOD-CJAUYULYSA-N 450.539 3.016 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCS(=O)(=O)N1CCc2ccccc2C1 9828371 INRNKQUSFKIIIS-UHFFFAOYSA-N 459.955 3.421 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 9866093 AVUUYMFEUNOBGL-MRDQGFSESA-N 465.598 3.301 0 40 JGAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(C)cc1)c1ccc(Br)cc12 9925787 GCJIMLHJJLCMIS-NRFANRHFSA-N 487.379 3.460 0 40 JGAB CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)s1 10343972 OIZJRQDOQJZMMX-SECBINFHSA-N 455.414 3.256 0 40 JGAB CCOc1ccccc1N(CC(=O)N1CCC(C(=O)OC)CC1)S(=O)(=O)c1ccc(C)cc1 10541941 BLOZTYYXDYUQBH-UHFFFAOYSA-N 474.579 3.001 0 40 JGAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(OC(C)C)cc2)c2cccnc2)cc1 11907071 DOYQZKXBXZIWRI-HSZRJFAPSA-N 490.603 3.371 0 40 JGAB C[C@@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(c1cccnc1)C(=O)[C@@H]3[C@@H]2C(=O)NC1CCCCC1 12642156 PCLFXUCTBIBBOH-TWPWNMBMSA-N 492.620 3.025 0 40 JGAB CN(C)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)cn1 12673864 FAFQOTBOAQXCMI-QGZVFWFLSA-N 467.389 3.092 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)cc1 12747290 SAJKCVARASYPAJ-UHFFFAOYSA-N 457.527 3.255 0 40 JGAB Cc1ccc(C(=O)N[C@@H]2CCSc3c(F)cccc32)cc1S(=O)(=O)N1CCOCC1 12857060 STCDRERWVHTRDO-GOSISDBHSA-N 450.557 3.122 0 40 JGAB CCOc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)cc1OCC 12869498 JUBQRGNQFVDTRG-OAQYLSRUSA-N 456.495 3.091 0 40 JGAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccc(OC)c(OC)c2)cc1 13122026 HXTLDVTVEPVOQZ-HSZRJFAPSA-N 479.537 3.156 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1C 13140197 OYYSOKYQRSOACS-KRWDZBQOSA-N 477.583 3.357 0 40 JGAB COc1ccc(CCNC(=O)Cn2c3ccc(C)cc3c3nc4n(c(=O)c32)CCS4)cc1OC 13591649 LWPSQPFWHCMGJI-UHFFFAOYSA-N 478.574 3.141 0 40 JGAB CCN(c1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1)S(C)(=O)=O 14166750 WQSXYXMFQMEZNR-UHFFFAOYSA-N 491.569 3.151 0 40 JGAB COc1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 14171631 JLZAOYJKMNAGQN-KRWDZBQOSA-N 494.544 3.448 0 40 JGAB CNC(=O)c1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 14237828 ZOXFHDDVZISGTD-UHFFFAOYSA-N 471.623 3.202 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)cc2)C[C@@H](C)O1 14628813 YQRZVFVYRBFLLH-HYFFOGBASA-N 480.030 3.171 0 40 JGAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)NCc1ccccc1 15390684 DCWCKZHLQFXRJA-UHFFFAOYSA-N 470.529 3.485 0 40 JGAB COc1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c(OC)cc1Cl 15474919 MERCJDIPRNZWGI-UHFFFAOYSA-N 454.932 3.403 0 40 JGAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCC(O)CC3)c2)cc1Cl 15616420 JTMFQQHZFJBOOT-UHFFFAOYSA-N 482.986 3.216 0 40 JGAB O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)NC(c1ccccc1)c1ccccc1 16028248 LDARMWYGJSYVFJ-NZQKXSOJSA-N 455.558 3.480 0 40 JGAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(NC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16606963 ILCIOLIJQVDVIT-YMSBRDKKSA-N 489.597 3.490 0 40 JGAB CCOC(=O)[C@@H]1CCCN([C@@H](c2ccc(OC)c(OC)c2)c2sc3nc(CC)nn3c2O)C1 16690078 SSNCNQFMGATLDT-BEFAXECRSA-N 474.583 3.441 0 40 JGAB O=C(NCc1ccc(F)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844235 PFXMSVLVQNFYRV-UHFFFAOYSA-N 477.558 3.467 0 40 JGAB COc1cccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1 16845586 VYLXVPWPMHEACL-UHFFFAOYSA-N 489.594 3.337 0 40 JGAB CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 17053718 APYGTMBWCVZFLQ-UHFFFAOYSA-N 466.987 3.431 0 40 JGAB CC(=O)c1c[nH]c(C(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c1 18601537 ZOVIGHUGHBQPEB-UHFFFAOYSA-N 474.517 3.462 0 40 JGAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1cccc(OC)c1OC 20308369 CAZDJSWSSDCBDN-HSZRJFAPSA-N 494.544 3.086 0 40 JGAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 20483427 CQRZIBOMNDJAGP-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NCc1ccc(Cl)cc1Cl 22249221 DUNYIRKAZKJIFG-UHFFFAOYSA-N 493.796 3.363 0 40 JGAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)N(C)C[C@H]1COc2ccccc2O1 22867311 GREOJDVZORPVNG-HNNXBMFYSA-N 460.552 3.496 0 40 JGAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1 22908056 NHPSWTVVTOVMBD-JOCHJYFZSA-N 463.603 3.331 0 40 JGAB Cc1ccc(C(=O)c2c(NC(=O)CN3CCN(CC(=O)NC4CC4)CC3)sc3c2CCCC3)cc1 23254002 XWCTWOQDBCXBLL-UHFFFAOYSA-N 494.661 3.001 0 40 JGAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)NCc1ccccc1CN1CCOCC1 23873340 HKZVLSXLSMJEIL-UHFFFAOYSA-N 485.650 3.368 0 40 JGAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2cc(-c3cccs3)on2)CC1 23955905 ASNIFAXDZJWCDS-UHFFFAOYSA-N 461.565 3.071 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc2c(c1)OCCO2 25155028 OPUDBJMRYOSYIR-NVXWUHKLSA-N 464.971 3.389 0 40 JGAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Cl)c1 30759044 HAHHKCPJFOQSHH-UHFFFAOYSA-N 486.984 3.221 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C(=O)c1cc(Cl)c2c(c1)OCO2 31777902 SQRZGEPILXFUIA-HXUWFJFHSA-N 452.898 3.185 0 40 JGAB C[C@@H](OC(=O)C(C)(C)Oc1ccc(F)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32867707 UNFCTCRXQTXVIS-LLVKDONJSA-N 456.392 3.087 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C 33153900 YQHMWZXPTYQWHO-YSSBIZNGSA-N 495.601 3.245 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1ccco1)C1=CCCCC1 35351423 CUBSJSDLDFWICO-UHFFFAOYSA-N 461.559 3.212 0 40 JGAB COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494758 JXDRQBLNOXEHMS-UHFFFAOYSA-N 456.462 3.169 0 40 JGAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5F)CC4)[C@H]3C[C@]21O 59410348 ZYQCHTPYTIDECE-BIFMAUSXSA-N 460.590 3.226 0 40 JGAB biogenic CCOC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689612 LEUFQIKVAUANKD-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB CCC(=O)c1ccc(OCC(=O)NC2CCN(C(=O)c3ccc(OC)cc3OC)CC2)cc1 89941795 QSEXJASVJNCBIX-UHFFFAOYSA-N 454.523 3.096 0 40 JGAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 96544243 GDZRLHBMJAMKBU-ORTNRGLGSA-N 481.549 3.069 0 40 JGAB COC(=O)C1=C(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2OC)C3)NC(=O)N[C@H]1c1sccc1C 100472918 DHDKDDDVUNEPLR-DRSNIGMVSA-N 497.617 3.361 0 40 JGAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 138846766 QLCUTXXMYZZLDY-MRXNPFEDSA-N 458.898 3.440 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222428369 LRVHLYSMHBXPOK-HSZRJFAPSA-N 489.638 3.102 0 40 JGAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222533921 OWIJUKVNTOACFN-KRWDZBQOSA-N 466.987 3.417 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223101413 DFZDOVIWQXKHMI-JOCHJYFZSA-N 495.592 3.373 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CCOCC3)CC2)cc1 223315547 KWDBCRPHMGCGHI-UHFFFAOYSA-N 470.635 3.401 0 40 JGAB C[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224114510 OPHQWUWVMRAFTR-QGZVFWFLSA-N 476.595 3.105 0 40 JGAB COc1ccccc1OCCNC(=O)CCCN(c1cccc(Br)c1)S(C)(=O)=O 224674281 PCKZYICDGZLYGR-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224876559 DKEFRAFTYCKXQK-GOSISDBHSA-N 495.592 3.455 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1OC 225061217 DGTFZBWNODCEAU-SFHVURJKSA-N 476.595 3.005 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225399400 WJTHKXYJLNAVCT-QHCPKHFHSA-N 489.638 3.103 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225399922 HSYPOKWTVZQDLA-MRXNPFEDSA-N 483.993 3.189 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225696453 ZUBLVRVVIMIHGW-OAQYLSRUSA-N 495.645 3.445 0 40 JGAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(OC)c1OC 225715306 RMEWNJLRYXFUGU-UHFFFAOYSA-N 452.554 3.148 0 40 JGAB Cc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 225817686 NWORPMDDOFVETQ-UHFFFAOYSA-N 493.651 3.355 0 40 JGAB Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)no1 245238874 BWAFNWKPDFETKI-ZACQAIPSSA-N 455.492 3.013 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(NC(C)=O)cc2)CC1 408558621 JVCSOZLWBKQURR-UHFFFAOYSA-N 465.959 3.346 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1 408590041 IUIOILJAFKUDGC-GOSISDBHSA-N 478.014 3.098 0 40 JGAB COc1cccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408653207 DJZFWDYKTFPFRV-ATEVHTGXSA-N 496.519 3.069 0 40 JGAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)CC1=O 408654641 GGPIEICZJOCXPW-RYFDGZFISA-N 474.513 3.355 0 40 JGAB COC(=O)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 409056106 GEXIDAOVLAMSNW-UHFFFAOYSA-N 456.495 3.442 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)O 409160448 YOZQFALSBAGWHX-VXLYETTFSA-N 470.503 3.450 0 40 JGAB COCCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409240255 SCIPCBXMVMXAEC-OVCLIPMQSA-N 474.329 3.082 0 40 JGAB CCCn1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3ccccc3C2)n1 643554887 PIWSYNNIEZSPAP-UHFFFAOYSA-N 455.603 3.029 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2)cc1OC 885037 ZUSPLMUMQXHGMC-UHFFFAOYSA-N 468.575 3.254 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCc2ccccc21)OCO3 913172 AJROPXYJSGWCPG-VWLOTQADSA-N 478.512 3.444 0 40 JGAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 937784 RLVGQBDRLAXFLI-UHFFFAOYSA-N 472.453 3.315 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3CC(C)C)CC2)cc1 1370982 KTVIGOVTFNKTKI-UHFFFAOYSA-N 455.584 3.162 0 40 JGAB COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1 2689543 RAVNFJBKYUTEIC-UHFFFAOYSA-N 450.268 3.080 0 40 JGAB aggregator O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 3051960 LSVWZLGUMMSISX-UHFFFAOYSA-N 472.998 3.213 0 40 JGAB CC(C)OCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12 3353281 ZZJXYWQVKRYPAI-CQSZACIVSA-N 460.508 3.189 0 40 JGAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4cc(=O)n5ccsc5n4)nnc23)c1 3399795 VXPULLVGRCEELO-UHFFFAOYSA-N 488.554 3.404 0 40 JGAB CCC[C@@H](NC(=O)COc1cc2occ(-c3nncn3-c3ccccc3)c(=O)c2cc1CC)C(=O)O 8861632 SHKARAXTDGRFDR-HXUWFJFHSA-N 490.516 3.351 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC2(C(=O)O)CCCCC2)CC1 8918313 DDWBODOJXTXVPY-AEFFLSMTSA-N 467.607 3.068 0 40 JGAB biogenic O=S1(=O)C[C@H]2N=C(SCc3c(F)cccc3Cl)N(c3ccc4c(c3)OCO4)[C@@H]2C1 9060618 GPGZNBAFBXHUDV-HZPDHXFCSA-N 454.932 3.483 0 40 JGAB Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2CCCc2ccccc2)n(C)c1=O 9158708 LTAPVNMOXDTRRK-UHFFFAOYSA-N 493.011 3.047 0 40 JGAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(NC(C)=O)cc4)nn23)cc1OC 9415513 DJLSNUGESVSTHD-UHFFFAOYSA-N 478.534 3.498 0 40 JGAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1C 9519619 CPJJMDCJLQTPNR-UHFFFAOYSA-N 453.564 3.293 0 40 JGAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@H]1COc2ccccc2O1 9548789 JJFVZJDNYLWLHP-HSZRJFAPSA-N 482.514 3.427 0 40 JGAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9699385 BQPMFDKQFCFGJR-UHFFFAOYSA-N 453.524 3.247 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)CC2 9742186 YKPTXCGDMAAQFP-UHFFFAOYSA-N 485.540 3.084 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1 9763350 TUJOLUYYLGOTOK-IBGZPJMESA-N 499.589 3.227 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 9836509 SVPWNWACDHAPKW-FQEVSTJZSA-N 453.564 3.045 0 40 JGAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SC(F)F)CC4)ncnc32)cc1 9850451 RRJXOACSGMFFAP-UHFFFAOYSA-N 497.531 3.496 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1 10131921 PSHVXXNXRBNKAD-UHFFFAOYSA-N 456.296 3.488 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)ccc1OC 10400892 YMAQPKWCNBLEBS-MRXNPFEDSA-N 486.590 3.403 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 10818173 PQVMLYWUODLBBG-UHFFFAOYSA-N 495.605 3.443 0 40 JGAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)OCCCn1c(=O)[nH]c2ccccc21 11202468 CKBOFNMLPABPBG-UHFFFAOYSA-N 483.521 3.446 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NCc2ccccc2)c1 11332411 YULQSWGOPYBKFJ-UHFFFAOYSA-N 495.557 3.287 0 40 JGAB O=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 12389029 LLZRPAOMTJQENP-QFIPXVFZSA-N 485.588 3.014 0 40 JGAB C[C@H](OC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12548620 QHRQQEDRRLQHLX-ZDUSSCGKSA-N 464.927 3.267 0 40 JGAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccsc3)n2)cc1 12552508 RPELANCMECGFIB-UHFFFAOYSA-N 450.567 3.002 0 40 JGAB Cc1ccc(-c2noc([C@@H](C)Sc3ccc(S(=O)(=O)N4CCOCC4)cn3)n2)cc1F 12558302 MDSHUAJJRJYGIG-CQSZACIVSA-N 464.544 3.453 0 40 JGAB CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc2c1=O 12883815 DHCBXBLXXHAPTP-UHFFFAOYSA-N 486.619 3.322 0 40 JGAB C[C@H](NC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)o1)c1cccc(S(N)(=O)=O)c1 12888836 UZKIOPYKEKPDFA-LBPRGKRZSA-N 468.457 3.213 0 40 JGAB C[C@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1S(C)(=O)=O 12986992 STLJWMLBIYQERF-LBPRGKRZSA-N 470.378 3.415 0 40 JGAB Cc1ccc(OCc2n[nH]c(SCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 13138757 IFXKYSSAQPUQTC-UHFFFAOYSA-N 472.592 3.452 0 40 JGAB O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCCc1ccccc1 13501589 AMPPOSBYTJCMQI-UHFFFAOYSA-N 456.593 3.311 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)CC1 13669672 MVBVQFQJJJDTQO-UHFFFAOYSA-N 458.580 3.219 0 40 JGAB C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)N1c2ccccc2NC(=O)C1(C)C 14254183 PULSBKAJTFOGJB-CQSZACIVSA-N 474.546 3.353 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCO)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414768 VSFJWLLCZRXHMJ-UHFFFAOYSA-N 459.395 3.218 0 40 JGAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@H](c1ccco1)N1CCCCC1 15477096 QZPTYBPEQGLONJ-GOSISDBHSA-N 484.416 3.054 0 40 JGAB COc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1OCC(=O)Nc1ccc(F)cc1 15655900 HHPLZJVBRICUDH-UHFFFAOYSA-N 464.497 3.209 0 40 JGAB COc1ccc(-c2cc(C(=O)NCc3ccccc3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 15860823 HNNFQKGVCSPBBU-UHFFFAOYSA-N 454.552 3.190 0 40 JGAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1 20046894 NZDPQYNVBFLRTO-DEOSSOPVSA-N 452.532 3.396 0 40 JGAB CC(C)[C@@H](C(=O)O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)CC[C@H](C)O 22061296 ICSQZMPILLPFKC-AOMKIAJQSA-N 451.527 3.133 0 40 JGAB endogenous,world COc1ccc(F)cc1CN1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 22793299 FGDVZWGRERKNAH-UHFFFAOYSA-N 488.563 3.405 0 40 JGAB COc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1OC 23740470 ZEKBEOHADFPONU-QFIPXVFZSA-N 493.629 3.451 0 40 JGAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccccc3Cl)cc2C1=O 24652992 IWERVKSUJSOSHR-UHFFFAOYSA-N 452.898 3.470 0 40 JGAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1cccc(Br)c1 24989030 HUWCPOQAIFWOTE-AWEZNQCLSA-N 460.328 3.050 0 40 JGAB Cc1cc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)no1 25136326 SEFAZUYOJZNTLY-UHFFFAOYSA-N 457.508 3.217 0 40 JGAB COc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C 26912384 JJEXPPZTSJPABW-APWZRJJASA-N 474.579 3.253 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCCO4)n2C)cc1OC 32604175 FPRRKQCRNFKLSU-UHFFFAOYSA-N 456.524 3.391 0 40 JGAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(=O)[nH]c1=O 32990885 WEMNNYLCPJXFNU-UHFFFAOYSA-N 483.569 3.406 0 40 JGAB COc1ccc(C[C@H](C)NC(=O)CCC(=O)N[C@H](C)Cc2ccc(OC)c(OC)c2)cc1OC 35531992 LPXMQIYGISFEAZ-HDICACEKSA-N 472.582 3.296 0 40 JGAB O=C(CN1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1)Nc1cccc(F)c1 36387065 ORNSSXSCQADLNX-UHFFFAOYSA-N 455.559 3.357 0 40 JGAB COC(=O)CCCNC(=O)CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl 41157098 XRQWFSMDVTWNQE-UHFFFAOYSA-N 485.393 3.265 0 40 JGAB CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1 44857324 XCDPAZWVFPMYQF-LJQANCHMSA-N 459.612 3.152 0 40 JGAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1 57428098 BJWKGRDUSZRVBG-UHFFFAOYSA-N 453.495 3.450 0 40 JGAB CCc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332018 GXPZQQFJFAGXOS-UHFFFAOYSA-N 488.544 3.169 0 40 JGAB CSCC[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1 96221877 OJIMMIRWHGHMKP-OALUTQOASA-N 451.552 3.004 0 40 JGAB biogenic CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@@H]3C2=O)cc1 101272661 MDOKGVAPPZOJFY-ROUUACIJSA-N 452.858 3.282 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1 112298323 VQLMVLSBBYPGBC-SFHVURJKSA-N 470.503 3.091 0 40 JGAB CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)CN2C)CC1 222013603 GKUWVUVTUGDHML-AHRSYUTCSA-N 454.537 3.186 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222493804 QDWPBEKTRFNOQM-QHCPKHFHSA-N 473.639 3.256 0 40 JGAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)CC1 222705650 DUPLCDKNLGXZJL-GOSISDBHSA-N 458.580 3.185 0 40 JGAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222913491 FIIULWIKARXGNZ-NRFANRHFSA-N 473.639 3.055 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222979985 PBVFVHLRFPPFAB-QGZVFWFLSA-N 481.565 3.064 0 40 JGAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 224046883 IYPHMNFAVIQELP-ZDUSSCGKSA-N 461.367 3.352 0 40 JGAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOCc1ccccc1)O2 224493131 YSEVPGMPZSSPEB-DEOSSOPVSA-N 466.559 3.284 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)c1 224727750 YTFIPJIVPMQKSY-UHFFFAOYSA-N 485.400 3.199 0 40 JGAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225687101 AWHBOBJPDREUMG-SFHVURJKSA-N 480.030 3.090 0 40 JGAB CC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253403211 POKWOCAEKHXOIJ-WGTHZCDXSA-N 483.653 3.197 0 40 JGAB Cc1nc([C@H](C2CCN(C(=O)OC(C)(C)C)CC2)n2cc(C(=O)O)ccc2=O)sc1CCO 257249257 JHMRMHAXRMOJNZ-IBGZPJMESA-N 477.583 3.083 0 40 JGAB COc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(C)(=O)=O)C3)cc1Cl 257281886 ORIRUEHDRZTSGZ-UHFFFAOYSA-N 458.024 3.203 0 40 JGAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 260751237 PYHUKENHVCDALI-GOSISDBHSA-N 480.030 3.211 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c(C)c1 408661407 VSMFYHZUKLAVSU-IBGZPJMESA-N 452.507 3.403 0 40 JGAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408670675 XPOHSPOPWKDGPC-MSQQIKOBSA-N 474.557 3.428 0 40 JGAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2C)s1 408679638 CUYMDEYOEFCYTE-UHFFFAOYSA-N 455.334 3.208 0 40 JGAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(N4CCCCC4)o3)c2=O)=N1 409032729 MWVKBRXNSQRWLW-VUHHOQONSA-N 477.586 3.382 0 40 JGAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)c1 409141251 HXISGJCZXSLRLY-HNNXBMFYSA-N 467.551 3.214 0 40 JGAB CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H]4CCCCN4CCO)CC3)n2)s1 585263306 BJZVTFYWDIMWBJ-FQEVSTJZSA-N 472.659 3.490 0 40 JGAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2noc(C)c2CN(C)C)Cc2ccccc21 2037916021 ICDSGHZRMKITFG-UHFFFAOYSA-N 469.630 3.402 0 40 JGAB COC(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1306989 MPPWGRRPPAYZBQ-UHFFFAOYSA-N 484.603 3.465 0 40 JGAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2133096 YSCZAEFCEHFIGZ-XMHCIUCPSA-N 476.485 3.048 0 40 JGAB biogenic C[C@H](NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1 3249681 WKVOWCSYCFBTTD-BJRSVTDJSA-N 468.531 3.192 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)Nc1ccc(CC)cc1 3300877 AZZIGUGTUJQHIE-XDWHAMKHSA-N 482.627 3.005 0 40 JGAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 6442219 NHFVWKHHAYKUFR-NRFANRHFSA-N 492.605 3.365 0 40 JGAB CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1 8916832 IOSWWOKIQRZDJQ-UHFFFAOYSA-N 462.890 3.454 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)Cc2ccco2)cc1 8980622 JAKOSDOLZXHPGT-UHFFFAOYSA-N 455.536 3.054 0 40 JGAB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 9057581 LKUQBLHZWFJXSA-UHFFFAOYSA-N 458.503 3.056 0 40 JGAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 9126969 IVEZKBHIBPAILI-UHFFFAOYSA-N 492.536 3.138 0 40 JGAB Cc1ccccc1Nc1nnc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)s1 9130802 RHVVTJLIRCCLJW-OAHLLOKOSA-N 454.643 3.354 0 40 JGAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1=O 9216945 PFUDKKJOHXJWCN-CTNGQTDRSA-N 482.540 3.123 0 40 JGAB Cc1ccc(C)c(N2N=C(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CCC2=O)c1 9252742 SKHGMDXOEVVFRB-UHFFFAOYSA-N 456.549 3.438 0 40 JGAB O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9368582 CRHSABUUXLVUPB-UHFFFAOYSA-N 471.608 3.094 0 40 JGAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc2c(c1)CCC2 9589087 VNXUZGWRLFFDNJ-UHFFFAOYSA-N 464.543 3.449 0 40 JGAB Nc1c(N(Cc2ccccc2)C(=O)COc2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 9642986 PBQDENSEGYPSQJ-UHFFFAOYSA-N 490.947 3.433 0 40 JGAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9713601 ITDIMAVPZWCDMY-IBGZPJMESA-N 491.038 3.384 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)Nc2ccc3c(c2)CCC3)c1 9792374 SKYZXWDKZBYGLE-UHFFFAOYSA-N 486.638 3.093 0 40 JGAB O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(Br)cc1 10272361 BLWWXGARVKWSJN-UHFFFAOYSA-N 480.340 3.314 0 40 JGAB COc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1S(=O)(=O)N(C)C 10985392 WOYAPUXWIMEVHU-UHFFFAOYSA-N 460.581 3.408 0 40 JGAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@H](C)CCc3ccco3)cc1O2 12390188 VQSIIJJPRMYXRQ-QGZVFWFLSA-N 454.523 3.142 0 40 JGAB O=C(NC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 12581828 LABHBQFQKYSZQG-UHFFFAOYSA-N 498.070 3.390 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12974403 ZGFHOIBFNSYQBU-OALUTQOASA-N 482.071 3.443 0 40 JGAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(=S)n2C)cc1 13073119 KFAOGHHZLRUSKC-UHFFFAOYSA-N 457.625 3.032 0 40 JGAB Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)no1 13579022 BWAFNWKPDFETKI-IKGGRYGDSA-N 455.492 3.013 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NC(C)(C)C)C2)cc1 13679276 ZHBRXAXGGMQRKI-QGZVFWFLSA-N 473.595 3.263 0 40 JGAB CCCC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C(=O)OC(C)C)=C(N)O1 13756349 LIAUCHBGKYOTOI-QFIPXVFZSA-N 493.354 3.408 0 40 JGAB CCCCN(C(=O)COC(=O)C1(Cc2ccccc2)CCCCC1)c1c(N)n(CCC)c(=O)[nH]c1=O 14084628 LRSAKNCZXXFDGQ-UHFFFAOYSA-N 498.624 3.398 0 40 JGAB CC(C)Cn1c(CCC(N)=O)nnc1SCc1nnc(-c2ccccc2Br)o1 14110651 BJYDYHORBRRYNZ-UHFFFAOYSA-N 465.377 3.457 0 40 JGAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(OCc2ccccc2)cc1 14171481 QHOGSZFWLHNYDW-UHFFFAOYSA-N 468.531 3.344 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(COc2ccccc2)o1 14246492 YCOICYNWIIFGID-SFHVURJKSA-N 457.552 3.304 0 40 JGAB Cc1nc2sc(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)c(C)c2c(=O)[nH]1 14255442 LHRSOXMRXGODIX-UHFFFAOYSA-N 468.560 3.274 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 14932660 CKNBUAYICPMYNV-UHFFFAOYSA-N 478.530 3.005 0 40 JGAB C[C@@H](c1cccs1)N(C)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16273551 DMEUEQOBIRFRAO-INIZCTEOSA-N 484.043 3.234 0 40 JGAB Cc1cccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1C 16735934 GQOMSIZYGBJWTA-UHFFFAOYSA-N 487.603 3.465 0 40 JGAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccsc3C(=O)n3nc(C)cc3C)CC2)c1 16843450 HWFRRINMAFRESI-UHFFFAOYSA-N 458.609 3.378 0 40 JGAB CN1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c2nc3ccccc3nc21 17364628 PFCRNYYADWHMAZ-UHFFFAOYSA-N 459.959 3.020 0 40 JGAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC(C(=O)N4CCOCC4)CC3)cc12 17909014 ZXYQVHZOMNUYPP-UHFFFAOYSA-N 470.570 3.305 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 17953431 AMSNTHYRTYBWQZ-CNSVBDKNSA-N 483.977 3.482 0 40 JGAB O=C(c1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19079917 LGODZKBKZRTTAP-UHFFFAOYSA-N 457.364 3.145 0 40 JGAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)cc1C 20009252 WBZWJCXNDGJXOE-QFIPXVFZSA-N 498.601 3.227 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1C 20017263 ITORFWUXNSKYDA-UHFFFAOYSA-N 476.595 3.128 0 40 JGAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N([C@H](C)C(=O)NC2CCCCC2)C(C)(C)C)cc1 20097823 JBDCQOUPPHYZOE-ZUQCGGBESA-N 463.644 3.147 0 40 JGAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20245774 ABMULLHCCYRIDZ-UHFFFAOYSA-N 492.645 3.477 0 40 JGAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 20492549 RHUCHCNSZXIMLV-CYBMUJFWSA-N 456.948 3.009 0 40 JGAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)Nc1ccccc1 21751436 VUVSNLPJMIGKDD-GOSISDBHSA-N 452.580 3.238 0 40 JGAB CCOC(=O)C1=C(CSc2nnc(-c3ccco3)o2)NC(=O)N[C@@H]1c1ccc(OC)cc1 23517272 QNAWYPJGHRLOCD-QGZVFWFLSA-N 456.480 3.302 0 40 JGAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3cccnc3SCc3cc(C)on3)CC2)cc1 24398920 XSSJQTMAFAHPTF-UHFFFAOYSA-N 465.579 3.375 0 40 JGAB Cn1c(CCC(N)=O)nnc1SCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 24982982 QITREGCRDAVQMX-QGZVFWFLSA-N 453.593 3.205 0 40 JGAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSCc1cc(=O)n2ccsc2n1 26319799 SBEUELKPMUOGFI-UHFFFAOYSA-N 453.593 3.167 0 40 JGAB O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 30755769 ZGYRNTZOLYMOLT-UHFFFAOYSA-N 476.042 3.451 0 40 JGAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)Cc3cccnc3)[C@H](O)[C@H]2[C@@H]1C 30884067 XCLOXDRXDLHHHR-UXSJUTMFSA-N 459.631 3.021 0 40 JGAB biogenic,in-vitro COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)cc1 33331773 PSBWYIPVKZLBKU-UHFFFAOYSA-N 466.563 3.489 0 40 JGAB CCn1nc(C)c(CNC(=O)c2nc(CC(=O)Nc3cccc(C(F)(F)F)c3)no2)c1C 36366891 MFOPFBNMTLJFJC-UHFFFAOYSA-N 450.421 3.033 0 40 JGAB CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(CN3CCCCC3)c2)Oc2ccc(Cl)cc21 38831891 IPDKEGMEEUHIRT-JOCHJYFZSA-N 478.014 3.169 0 40 JGAB COc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)cc1 49008867 MOWJWLUFYFKWOQ-UHFFFAOYSA-N 455.927 3.484 0 40 JGAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Cl)c1=O 57490655 GNZVGQNEAIDZQT-UHFFFAOYSA-N 455.923 3.192 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1 57493108 MQXNJLPLPRTSPX-UHFFFAOYSA-N 463.515 3.256 0 40 JGAB CCOc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1 57503733 BIVQLLULJWZYEU-UHFFFAOYSA-N 456.462 3.250 0 40 JGAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccccc1 59246183 PLUKEWZYMFVMQA-OFVJEAJMSA-N 467.550 3.331 0 40 JGAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204855 KONPBOPQVGIGQX-QHCPKHFHSA-N 452.530 3.046 0 40 JGAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCCCc1ccccc1 67208269 SIYIPAQGVUCDKH-UHFFFAOYSA-N 466.339 3.070 0 40 JGAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2C)c(Br)c1 67322864 RRQOESKQGAMBKW-UHFFFAOYSA-N 472.299 3.277 0 40 JGAB C[C@@]1(c2ccc(Br)cc2)CC(=O)N(CC(=O)N2CCC(c3ccccc3)=N2)C1=O 72313423 LCWGKXFLLXCSML-QFIPXVFZSA-N 454.324 3.102 0 40 JGAB O=S(=O)(CCNS(=O)(=O)c1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(Cl)n1 91695071 QAWWKCLSDXSXRV-UHFFFAOYSA-N 463.286 3.159 0 40 JGAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 105656827 KBJXVSSTZDTWPV-CBQOVEMMSA-N 486.590 3.467 0 40 JGAB CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 123417726 AZQXUKYKNURJJT-SCZWUYGHSA-N 492.609 3.366 0 40 JGAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]23)cc1 170612537 AWSYITBJHBBDFI-WMXMZMDTSA-N 484.599 3.083 0 40 JGAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc1 222869062 DJVGSWXIWUPJKU-LJQANCHMSA-N 491.629 3.246 0 40 JGAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCC(C)C)s1 223249753 LRUJOYHAQFYYRB-HNNXBMFYSA-N 458.631 3.478 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223633564 STKIDRQBSQMMHJ-LJQANCHMSA-N 477.602 3.234 0 40 JGAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 223998567 DSUREAMQAIVWEI-XMMPIXPASA-N 482.558 3.155 0 40 JGAB C[C@@H](C(=O)Nc1ccc(OC2CCN(C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224286190 GBPPUAXZGJOJFX-HNNXBMFYSA-N 467.538 3.231 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224366028 MTBNLJXKUJVTFY-OAQYLSRUSA-N 477.602 3.152 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224381201 DPGILKOEMWCTBW-QFIPXVFZSA-N 495.592 3.455 0 40 JGAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(OC)c3)S(C)(=O)=O)cc2)cc1 224693311 XCRKREKEOAAMKV-UHFFFAOYSA-N 484.574 3.479 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2ccccc2SC)S(C)(=O)=O)cc1OC 224879987 PCEYZNMMQDSJRU-UHFFFAOYSA-N 452.598 3.288 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225081031 UEOHNZOSYAVNPS-NRFANRHFSA-N 459.612 3.095 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 225200130 HDSKPEKGLMQLDA-IBGZPJMESA-N 483.565 3.184 0 40 JGAB CCC(CC)C(=O)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225427680 PPOXSFKYKVGUTG-UHFFFAOYSA-N 457.644 3.107 0 40 JGAB biogenic,in-vitro CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225793682 WZVZNRVEWFNHIT-HNNXBMFYSA-N 451.976 3.269 0 40 JGAB COc1cccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)c1 226080245 CUECABWFJAKELY-UHFFFAOYSA-N 452.960 3.421 0 40 JGAB COc1ccc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1 257260823 LENRRJSFSUMBJL-AREMUKBSSA-N 470.541 3.385 0 40 JGAB O=C1CO[C@@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1CCc1ccccc1 257291288 QGJIDAVUEFEDRB-MUUNZHRXSA-N 472.589 3.398 0 40 JGAB CCn1nc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cc1C 257336023 YMVBGIHAXASEBV-VWLOTQADSA-N 489.016 3.415 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc(Br)cc1 408549236 RFRPIOMPVKQNEJ-LICLKQGHSA-N 489.322 3.493 0 40 JGAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 408599359 GNIOQHFKJTVYIO-UHFFFAOYSA-N 468.421 3.240 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)ccc21 408624334 GWYVTDAXDDKNIU-UHFFFAOYSA-N 464.547 3.096 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408664909 PTJUPNGZWPLJRG-DWBCCHGXSA-N 490.556 3.209 0 40 JGAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409062320 RSMIVMBWBLXZPH-ZEQRLZLVSA-O 477.972 3.431 0 40 JGAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 409085523 DCTYAYOQWCJFLJ-ONUAPLEPSA-N 467.668 3.248 0 40 JGAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1 409152628 KPVUPIXDNMDARG-UHFFFAOYSA-N 467.595 3.042 0 40 JGAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504269261 OGYGCZAATNJRPJ-SEAFADMZSA-N 495.535 3.031 0 40 JGAB biogenic Cc1ccccc1CC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643556395 LMFBKBKLEUXYAG-HHHXNRCGSA-N 450.579 3.399 0 40 JGAB Cc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2=O)s1 1615608607 UFZWEBZBITUXPQ-CVEDKOHDSA-N 486.703 3.445 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 680308 DPBUSJIMHLOJHD-UHWDDTASSA-N 483.615 3.179 0 40 JGAB COc1ccccc1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)C1 1333983 JOKIPNBDWJBSSD-SFHVURJKSA-N 472.549 3.208 0 40 JGAB O=C(CSc1nnc(SCC(=O)NCCc2ccccc2)s1)NCCc1ccccc1 4017772 LGDMBQJXRAQGGY-UHFFFAOYSA-N 472.661 3.440 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NC1CCCCC1 8685344 ZOJODVRWXKJXGE-UHFFFAOYSA-N 450.491 3.097 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)N1CC[C@@H](C)Sc3ccccc31)c(=O)n2Cc1ccccc1 8720161 FOFHEDUDFDDSRD-GOSISDBHSA-N 489.601 3.345 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 8767341 LFJDZWPEFAZLSA-HSZRJFAPSA-N 492.649 3.383 0 40 JGAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3sccc3C(N)=O)cc12 8824913 FWSPZGNIYFPSDS-UHFFFAOYSA-N 458.496 3.490 0 40 JGAB CCOCCCN1C(=S)N[C@H](c2ccccc2)C2=C1N[C@H](c1ccccc1)N(CCOC)C2=O 8877906 QQUXPUKWDZWABR-PKTZIBPZSA-N 480.634 3.333 0 40 JGAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1S(=O)(=O)NCCc1ccccn1 9118921 LWMMHOBLWGJTEQ-UHFFFAOYSA-N 496.614 3.493 0 40 JGAB Cc1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)cc1S(=O)(=O)N(C)C 9130973 SSWZVIVSZYWIIK-UHFFFAOYSA-N 480.590 3.226 0 40 JGAB COc1ccccc1NC(=O)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 9187181 UOGNQHQVAKEGSV-HMAPJEAMSA-N 457.511 3.483 0 40 JGAB CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9243388 PJXXTYOWWKWLRX-UHFFFAOYSA-N 451.914 3.149 0 40 JGAB C[C@H](Oc1ccccc1C(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9252854 ODUYAEQGKGAXPB-FQEVSTJZSA-N 493.585 3.239 0 40 JGAB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccc(OC(C)C)cc3)(C(F)(F)F)N=C2O)cc1 9304588 PMQNCUKFSIJMPL-QFIPXVFZSA-N 479.455 3.470 0 40 JGAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1 9410184 ZTJRGTUVJNIGIL-UHFFFAOYSA-N 497.558 3.141 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C 9438623 BMUYIFUQNWSCCD-XLIONFOSSA-N 466.600 3.112 0 40 JGAB COc1ccc(OCc2nnc(SCC(=O)N3CCNC3=O)n2-c2ccc(C)c(Cl)c2)cc1 9456475 GSJRQRXJFHDLLD-UHFFFAOYSA-N 487.969 3.461 0 40 JGAB C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9481084 VAICZEPRRZGEQC-CMPLNLGQSA-N 452.512 3.373 0 40 JGAB COc1ccc([C@H](CNC(=O)CCS(=O)(=O)c2ccccc2Cl)N2CCCC2)cc1 9492200 GUYOMSBIJZGTSX-FQEVSTJZSA-N 450.988 3.466 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3=O)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 9594515 WEIKRHRXWNRYMS-QFIPXVFZSA-N 497.935 3.495 0 40 JGAB O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9612598 HVHZYMHOXVSLMB-UHFFFAOYSA-N 460.353 3.144 0 40 JGAB COc1ccc(OC)c(-n2nnc(-c3nsc(NC(=O)c4ccccc4OC)n3)c2C)c1 9638921 UYASHAVKMQSXTE-UHFFFAOYSA-N 452.496 3.372 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 9704579 FPELEWSGHODMPZ-GOSISDBHSA-N 467.588 3.208 0 40 JGAB CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)o1 9707625 YHIJDEABCPPXBI-UHFFFAOYSA-N 498.542 3.193 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)c(C)c1 9746070 BHZQDIFHYIEAGL-NRFANRHFSA-N 475.586 3.439 0 40 JGAB CCCCN(Cc1cc2c(cc1Br)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O 10562962 NVBQVUQXHBWLHN-UHFFFAOYSA-N 481.391 3.259 0 40 JGAB CCn1c(SCCOc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 11021480 SXNDXEMNJWDPGA-UHFFFAOYSA-N 465.572 3.387 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 11751532 UXAKEZRIBZQIKG-INIZCTEOSA-N 453.567 3.071 0 40 JGAB COc1ccc(OC)c(COC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 12420239 JIJUVPHEIQNXPI-HXUWFJFHSA-N 454.489 3.422 0 40 JGAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)c(Cl)c1 12528433 WMRMTQJERVCFOS-LJQANCHMSA-N 450.322 3.058 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12568987 YVXVGRJQFLNNOM-IBGZPJMESA-N 451.976 3.284 0 40 JGAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 12627607 QJYBGUPJOWCDHT-CQSZACIVSA-N 465.000 3.451 0 40 JGAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12776295 SLEIPVBDIGZZKB-UHFFFAOYSA-N 472.933 3.119 0 40 JGAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1)c1ccc(S(C)(=O)=O)cc1 12779636 CBJRNKXHCOYAEB-KURKYZTESA-N 478.636 3.248 0 40 JGAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 12978017 PGONKPFCSGIGCA-HNNXBMFYSA-N 463.987 3.438 0 40 JGAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2Cl)CC1 13085289 WKIDQUCSYFXSMN-OAQYLSRUSA-N 472.973 3.209 0 40 JGAB Nc1c(N(Cc2ccco2)C(=O)c2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 13117935 JRSWLIHZESSPNJ-UHFFFAOYSA-N 450.882 3.261 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc2c(c1)OCCO2 13128115 SPRDRBUWHGJBLY-QFIPXVFZSA-N 481.578 3.444 0 40 JGAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3OC)n2Cc2ccco2)CC1 13134379 ZJKUDQMXRANRLK-UHFFFAOYSA-N 484.578 3.489 0 40 JGAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13509155 VEPYJJIHRLPJEF-VWLOTQADSA-N 491.523 3.116 0 40 JGAB O=C(NC1CC1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1 13575040 BREHQMQNFBVCPN-JXAWBTAJSA-N 457.577 3.038 0 40 JGAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COC(=O)/C=C/c1ccc(OC)cc1OC 14359015 NLRVZNUVDVWVKR-XYOKQWHBSA-N 474.941 3.079 0 40 JGAB COc1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 16228436 RYZAIVKQSRDVGG-UHFFFAOYSA-N 470.547 3.224 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)Nc1sccc1C(N)=O 16794315 RGLKTQUYCNDMAH-BMIGLBTASA-N 486.377 3.479 0 40 JGAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N(C)CC(=O)NC(C)(C)C)[nH]c(=O)c12 19368595 YEONLKVNNMJFHS-GFCCVEGCSA-N 452.646 3.347 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 19941238 OZCJEFBIQTWOQT-JTJFVBHCSA-N 491.560 3.133 0 40 JGAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1 19950209 OLQAMZFIIPDVAE-ZVHZXABRSA-N 471.922 3.384 0 40 JGAB COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20011048 FBOJWJJGGACYGM-UHFFFAOYSA-N 464.559 3.483 0 40 JGAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)cc2)c1 20021036 MEKYQGGFGFGXQJ-UHFFFAOYSA-N 486.546 3.208 0 40 JGAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 20459847 HLEPANLUVHZGRX-FQEVSTJZSA-N 456.524 3.391 0 40 JGAB O=C(c1ccccc1Cl)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 20612117 PWITWHQWPABWIO-UHFFFAOYSA-N 469.969 3.265 0 40 JGAB Cc1sc2nc(-c3cccc(NC(=O)CN4CCN(C[C@@H]5CCCO5)CC4)c3)[nH]c(=O)c2c1C 22781347 LOAYKSTZHWCBMF-FQEVSTJZSA-N 481.622 3.004 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2sc3nc(C4CC4)nc(C)c3c2C)CC1 22895056 KNLMECJRORPEQU-UHFFFAOYSA-N 489.623 3.327 0 40 JGAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)C2=O)cc1 22974518 UBDZSDZDWIALPQ-HHHXNRCGSA-N 494.567 3.097 0 40 JGAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)OCC(=O)Nc3ccc(C)cc3Br)C2=O)cc1 23845645 OGWSWQASSSRDPV-QFIPXVFZSA-N 488.338 3.015 0 40 JGAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1 23989946 DVMVRIINXQZJJW-VQHVLOKHSA-N 459.590 3.218 0 40 JGAB COc1ccc([C@@H](CNC(=O)CSc2nnnn2Cc2cccs2)N2CCCCC2)cc1 29744551 GLXHRGDVMJFJRZ-HXUWFJFHSA-N 472.640 3.227 0 40 JGAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC[C@H](c2nnc3n2CCCCC3)C1 30623406 SWVJJHBGZXTFSW-IBGZPJMESA-N 460.582 3.461 0 40 JGAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N(C)c1ccccc1 32910168 PINMTMNTBXANQH-QGZVFWFLSA-N 496.541 3.467 0 40 JGAB CCOC(=O)Cc1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(OC)cc4)sc3n2)cc1 32996100 CFGYOQZBNRYMFH-UHFFFAOYSA-N 493.545 3.254 0 40 JGAB CCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccc(C(C)=O)cc4)c3c2=O)n1 33139449 XMDYDZVDOSFTNR-UHFFFAOYSA-N 484.516 3.495 0 40 JGAB COc1cc(CNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)ccc1OCc1ccccc1 36385394 UCENSXFFAAKIMV-UHFFFAOYSA-N 473.573 3.348 0 40 JGAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 38771535 CYVTXEZFWBNIRZ-UHFFFAOYSA-N 450.944 3.307 0 40 JGAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)cc1 40399906 WKYOHFQVWBDDJR-HNNXBMFYSA-N 484.310 3.349 0 40 JGAB CC[C@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 41105051 HZEQHGCTBHQHPQ-WMLDXEAASA-N 456.568 3.303 0 40 JGAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)cc1Cl 56952796 JFPDUYCZSQRHSR-UHFFFAOYSA-N 499.402 3.101 0 40 JGAB CCN(CC)C(=O)CCNC(=O)NCc1ccc(NC(=O)CCN(C)Cc2ccccc2)cc1 58174777 WHBFUFBIHRYIQA-UHFFFAOYSA-N 467.614 3.205 0 40 JGAB O=C(NCc1cccnc1OCC(F)(F)F)[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1 59894120 LKYSEPJOSUOWRF-GOSISDBHSA-N 465.472 3.347 0 40 JGAB CCOC(=O)C[C@@H](c1ccc(OCc2c(C)noc2C)c(OC)c1)c1oc(CO)cc(=O)c1O 71286618 UCGHUUNOWMOEFF-KRWDZBQOSA-N 473.478 3.115 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 84726797 DAORLMGXFJBFML-XXBNENTESA-N 474.623 3.149 0 40 JGAB COC(=O)c1nc(NC(=O)C[C@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccccc1 95480357 HXBNZOHKHBTTIZ-OAHLLOKOSA-N 450.476 3.326 0 40 JGAB CCOC(=O)/C=c1\s/c(=C/c2ccccc2Cl)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794253 GJNCQDSIDWOQGR-ZERQYDHYSA-N 492.380 3.304 0 40 JGAB CC(C)Sc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 222875218 CMCQZLFOFCYZKZ-UHFFFAOYSA-N 454.521 3.462 0 40 JGAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 222904458 VZSYOCYJHWQCTJ-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOCc3ccccc3)cc2)cc1OC 223926277 JLJWNAFJPNOCCC-UHFFFAOYSA-N 484.574 3.476 0 40 JGAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 223992559 PRAZNBQXEPDJJZ-UHFFFAOYSA-N 455.374 3.027 0 40 JGAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224734585 UDRMHSBFRVZIGA-JOCHJYFZSA-N 480.030 3.033 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224814927 ZQVBWMDTTURPRW-UHFFFAOYSA-N 480.030 3.417 0 40 JGAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cccc(OC)c1)S(C)(=O)=O 225453058 CAUMWHCAIOOTOE-OAHLLOKOSA-N 458.631 3.478 0 40 JGAB CCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1 257228163 FSOSPOSHCTZYJV-RUZDIDTESA-N 489.016 3.356 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C)Oc3ccccc32)cc1 260853498 ZBAJPCIGYMOEBP-XMMPIXPASA-N 482.558 3.155 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260977174 NKQGTKMNTGUCMJ-QGZVFWFLSA-N 495.592 3.371 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3OC)C2)cc1Cl 408635791 DFJFPIASKPRSCI-QGZVFWFLSA-N 466.987 3.464 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408654909 BXNGAAIITRGOOY-MSQQIKOBSA-N 474.557 3.428 0 40 JGAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1C 408663433 YFAXATQEJLHGRN-IBGZPJMESA-N 452.507 3.403 0 40 JGAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 409347203 NCQOPAIJJVITIN-UHFFFAOYSA-N 490.383 3.247 0 40 JGAB COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccc(O)cc23)c2oc(C)cc(=O)c2O)ccc1O 524730663 RTLYMVAFIFMXOC-LJQANCHMSA-N 478.501 3.436 0 40 JGAB biogenic CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCN3CCCC3=O)ccc21 643577975 LBBUFPKWZDTKIQ-UHFFFAOYSA-N 498.668 3.337 0 40 JGAB CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(CC(C)(C)C)CC3=O)CC1 958317731 INHHHEBHRMEMDI-ZEQRLZLVSA-N 496.696 3.112 0 40 JGAB COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1 829796 JHKWGPNJBZQYRB-UHFFFAOYSA-N 495.601 3.248 0 40 JGAB O=C(Cc1ccccc1)N1CCC[C@H](c2nc(=O)c3nnn(Cc4cccc(Cl)c4)c3[nH]2)C1 1352123 NKNUHJRDFCTELD-SFHVURJKSA-N 462.941 3.165 0 40 JGAB Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 3266327 LLNDYGFHWQOGSY-KRWDZBQOSA-N 463.567 3.196 0 40 JGAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3452192 JSGTVAXWIFNUSQ-UHFFFAOYSA-N 491.620 3.033 0 40 JGAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]12)c1cccs1 8296603 BRPQTNWBBOEGOY-UWJYYQICSA-N 461.499 3.109 0 40 JGAB biogenic,in-vitro Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)oc2c1C 8606757 NZUJFIZADPMCMU-UHFFFAOYSA-N 450.476 3.253 0 40 JGAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 8635147 KFUCSOKLNWDDET-ZMZPIMSZSA-N 476.293 3.406 0 40 JGAB CC[C@@H](C)COC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 8836572 KILAJEDLNJDWFH-CYBMUJFWSA-N 453.524 3.006 0 40 JGAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCCCCC3=O)CC2)cc1 8861380 FOFFWUFDKXFCTR-HXUWFJFHSA-N 478.659 3.009 0 40 JGAB O=C(CSc1nnc(COc2ccc(F)cc2)o1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9128130 ZRVDINQYCJPJNF-UHFFFAOYSA-N 492.554 3.303 0 40 JGAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4nnc(C(C)C)s4)CC3)CC2=O)cc1 9191065 KVSZMTDJMIDEFO-QGZVFWFLSA-N 455.584 3.200 0 40 JGAB CCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 9346207 KMFACMVSWIRKII-DZSVRRGNSA-N 465.531 3.399 0 40 JGAB CN(CC(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1)S(=O)(=O)c1cccs1 9467189 UGWGHQXEXGTBIJ-CQSZACIVSA-N 451.595 3.191 0 40 JGAB C[C@H](OC(=O)c1cccn1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9510199 XCISNQXLFQRORB-AWEZNQCLSA-N 453.948 3.037 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9608668 TZPOJKROSZEYIE-JPGHVHQMSA-N 496.633 3.462 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1 9634253 CILDGTCMXJSOGU-UHFFFAOYSA-N 481.490 3.264 0 40 JGAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc(C(F)(F)F)nc3ccccc13)C2=O 9647143 AVJOEQTWTMJZHT-UHFFFAOYSA-N 467.473 3.273 0 40 JGAB COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1 9671160 XRVIKXFFJVAWCJ-UHFFFAOYSA-N 485.562 3.076 0 40 JGAB O=C(OCCCn1c(=O)[nH]c2ccccc21)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 9690683 QGQDDPIUQJFRQW-FBCSTPJJSA-N 451.567 3.470 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1 9712043 LIQQSFPRZMKBMU-UHFFFAOYSA-N 485.650 3.398 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1 9796724 VIYMIFJYHZDDIO-UHFFFAOYSA-N 452.561 3.221 0 40 JGAB CCc1nn2c(=O)cc(COc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nc2s1 9858737 XKDVGWUHWBVASN-UHFFFAOYSA-N 456.549 3.402 0 40 JGAB Cc1ccccc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)o1 9867046 YFFHXHIRWVDNQW-GOSISDBHSA-N 457.577 3.353 0 40 JGAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cn1 11007291 SNUMRTGXPVJPEP-UHFFFAOYSA-N 461.927 3.483 0 40 JGAB O=C(O[C@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1ccc(CN2CCCC2=O)cc1 11069462 RLVIVCZMLRFKQM-NRFANRHFSA-N 452.482 3.326 0 40 JGAB COc1ccccc1N1CCN(C(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)CC1 11859467 IUSOYAYIMZCCIM-UHFFFAOYSA-N 491.997 3.014 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3cn4c(n3)CCC4)cc2)CC1 12558929 YTJSEJGDDYFNQU-UHFFFAOYSA-N 469.567 3.141 0 40 JGAB Cc1ccc(N(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2nc3ccccc3s2)cc1C 12604096 JYHQITUVQLMUEW-UHFFFAOYSA-N 474.546 3.025 0 40 JGAB C[C@H](N[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2ccnc2)cc1 12627429 KNQMSNWQSVJONT-RBUKOAKNSA-N 467.595 3.335 0 40 JGAB COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@@H](C)C(=O)NC1CCCC1 12701647 XGVXXLVKKLGWGT-IBGZPJMESA-N 476.581 3.446 0 40 JGAB O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12798206 NNDZVZZCPJXJGA-UHFFFAOYSA-N 454.564 3.415 0 40 JGAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12936028 MMNCNHFYRBHWNC-FQEVSTJZSA-N 467.909 3.428 0 40 JGAB Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)o1 13007317 FCGSOQIOQCHULK-UHFFFAOYSA-N 467.591 3.367 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)C1CC1 13024012 NOQYBYYQPYBHNV-QHCPKHFHSA-N 479.581 3.486 0 40 JGAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1 13074791 MSMKMWARBNXXRH-GOSISDBHSA-N 450.370 3.277 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccnn3Cc3cccs3)c2c1 13101943 QITWBDKEPMOZHH-UHFFFAOYSA-N 485.591 3.117 0 40 JGAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCN(C(=O)c2ccco2)CC1 13114609 HAHTXHLVMUEREV-UHFFFAOYSA-N 455.515 3.089 0 40 JGAB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCCc3ccccc3)C2=O)cc1 13776371 FQFDMMHWMRIYHB-JOCHJYFZSA-N 463.456 3.392 0 40 JGAB Cc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1S(=O)(=O)N1CCCCCC1 14165127 SGEQMLFOXQRFNS-UHFFFAOYSA-N 476.624 3.324 0 40 JGAB O=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14240387 QOFOHCYUGKRMKE-UHFFFAOYSA-N 475.311 3.197 0 40 JGAB CCOc1cccc2cc(C(=O)Nc3cccc(-c4ccc(S(C)(=O)=O)nn4)c3)c(=O)oc12 15729173 SSSYSTKKFUQNNL-UHFFFAOYSA-N 465.487 3.305 0 40 JGAB O=C(NCCc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16845862 JKFXSQQKHCHXJZ-UHFFFAOYSA-N 455.605 3.232 0 40 JGAB O=C(COC(=O)CSc1ncnc2c1oc1ccccc12)NCC(=O)Nc1ccc(F)c(F)c1 19353365 CLVXFFOZFOEJKZ-UHFFFAOYSA-N 486.456 3.044 0 40 JGAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2s1 20019064 ZFIFYYFUWQNUMK-UHFFFAOYSA-N 474.560 3.490 0 40 JGAB O=c1[nH]c(=O)n(Cc2ccncc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 20547070 ZLXWTYCVHZVUFU-UHFFFAOYSA-N 469.345 3.172 0 40 JGAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1 21924257 FHCCLJYSYLJEBL-UHFFFAOYSA-N 485.528 3.478 0 40 JGAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1C 22537327 CFIAXTFVPKUCJX-HXUWFJFHSA-N 460.596 3.197 0 40 JGAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nc3ccccc3c(=O)n2CCCO)C1=O 23636791 OYDNPCPHOHJIBG-HXUWFJFHSA-N 469.538 3.232 0 40 JGAB COc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)n1 30592995 KWVQNTUCZDQAMN-UHFFFAOYSA-N 482.484 3.271 0 40 JGAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc2N1 32878687 VZSQYSQGXMFUPT-WZONZLPQSA-N 486.450 3.076 0 40 JGAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 32882826 SDUIYRQZVKDFPL-LAUBAEHRSA-N 472.636 3.369 0 40 JGAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 32976357 YBMGTWAKBJTFFJ-UHFFFAOYSA-N 465.623 3.495 0 40 JGAB CCc1ccccc1N1C[C@H](C(=O)N2CCC[C@@H](CN3CCN(c4ccccn4)CC3)C2)CC1=O 58147286 CZDSPLUJKJTKSN-LADGPHEKSA-N 475.637 3.058 0 40 JGAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2=O)ccc1F 67218777 KAEGGUMMGXDALR-UHFFFAOYSA-N 496.539 3.149 0 40 JGAB O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1ccc(F)cc1Cl 71772451 ZRMVUQSINVOALK-UHFFFAOYSA-N 478.933 3.002 0 40 JGAB COc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@]4(C(=O)N(Cc5ccc(F)cc5)c5ccccc54)[C@@H]3C2=O)cc1 100164812 VUQHWNUXYMFITN-MTYISBOSSA-N 485.515 3.374 0 40 JGAB C[C@H]1CN(CCCNC(=O)N[C@H](C)c2cc3c(cc2Br)OCCO3)C[C@@H](C)O1 106124898 RBSHVZUORXMDHC-QLFBSQMISA-N 456.381 3.080 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 108209788 MDVQIPRKOMSBRJ-SQWSFHKJSA-N 499.386 3.179 0 40 JGAB CCOC(=O)[C@@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218238542 VKKSDQWJPJEYQS-BQFCYCMXSA-N 458.761 3.303 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 223325276 NZACGGLUVOTEFW-ZIAGYGMSSA-N 470.975 3.398 0 40 JGAB COc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(OC)c1 223360314 SLUKSHNYAQCXGV-UHFFFAOYSA-N 462.568 3.458 0 40 JGAB COc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223574985 ATBLNOPAVARQAV-UHFFFAOYSA-N 484.574 3.403 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3)Oc3ccc(C)cc32)cc1 224516754 LJOLEKSNTXCUGI-VWLOTQADSA-N 496.585 3.464 0 40 JGAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)s1 225769237 XMPSWCQPKYBTBV-UHFFFAOYSA-N 471.564 3.335 0 40 JGAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 225867725 LXIPSDBLXQNMJR-KRWDZBQOSA-N 476.605 3.472 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)C2CCCCC2)cc1Cl 226051920 UTZFLOFOZKPSCT-UHFFFAOYSA-N 494.013 3.339 0 40 JGAB COc1ccc(Br)cc1C=c1sc2nc(-c3ccc(OC)c(OC)c3)nn2c1=O 254448916 QATUHOBLEUSAGT-UHFFFAOYSA-N 474.336 3.154 0 40 JGAB O=C(C[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257234876 GVLAVABPFQVAIZ-FPOVZHCZSA-N 450.526 3.357 0 40 JGAB O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@@H](Cc2cccc3occc23)C1 257252815 JWFDIIVRRNTUAN-NRFANRHFSA-N 464.562 3.475 0 40 JGAB COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1OC 408617224 FGFINTBZQJXBLV-UHFFFAOYSA-N 495.557 3.193 0 40 JGAB CCOc1cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)cc(I)c1O 408631203 GBHMPJLJNNYYJZ-XFFZJAGNSA-N 461.281 3.294 0 40 JGAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 408657871 PNUPVYSSJZBFPQ-OAHLLOKOSA-N 489.322 3.079 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)c(F)c1 408694141 CORZSRAPXUFQPB-UHFFFAOYSA-N 477.455 3.098 0 40 JGAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1O 409208654 DHQHPKQUBRYJDP-KGENOOAVSA-N 483.546 3.303 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409363523 WYEVEQHJAODSLV-UHFFFAOYSA-N 469.567 3.284 0 40 JGAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 517820654 KCPLXCJFGWNHTC-QFIPXVFZSA-N 454.958 3.298 0 40 JGAB C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 604383325 WJXYWADCVXNHLF-QNWVGRARSA-N 456.589 3.433 0 40 JGAB biogenic,in-vitro COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cc2sc(C)nc2C)Cc2ccccc21 643554431 IWZFEKDFSFXHAN-UHFFFAOYSA-N 472.655 3.425 0 40 JGAB Cc1ccc([C@H]2OCCC[C@@H]2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1 1148114503 VAFDAUZKUFVAGH-JLLPCOHGSA-N 452.551 3.351 0 40 JGAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCCn2c(cc3ccccc32)C1 1636865671 XLHMCCOEVIZACY-NRFANRHFSA-N 457.621 3.474 0 40 JGAB COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)cc1 2257404 DMQHBLITWVZVON-UHFFFAOYSA-N 471.311 3.045 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 2723539 YALFXYZNOFTVNP-UHFFFAOYSA-N 490.538 3.045 0 40 JGAB O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Br)ccc1Br 3316123 AIFHWZRDUTXXBE-ZDUSSCGKSA-N 463.147 3.186 0 40 JGAB O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O 4179405 SCVSXKMOKLNYDQ-UHFFFAOYSA-N 489.827 3.098 0 40 JGAB O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccccc4)c(=O)n2C3)c1 4236324 VHUKGWLQJACYDE-OXJNMPFZSA-N 457.486 3.058 0 40 JGAB biogenic,in-vitro CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC[C@H](C)C1 6149509 BFGLMQOTXGGJHX-BTYIYWSLSA-N 452.559 3.252 0 40 JGAB Cc1ccc(S(=O)(=O)Nc2cccc(C3=NN(S(C)(=O)=O)[C@H](c4ccco4)C3)c2)cc1 9203324 BYHVCCWGEGAUGY-FQEVSTJZSA-N 459.549 3.500 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cn1c(=O)cnc2ccccc21 9223072 LFWFCEXFELVBPC-UHFFFAOYSA-N 452.820 3.166 0 40 JGAB Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c1C 9255317 VWZJMNXUNRUACT-QGZVFWFLSA-N 459.597 3.032 0 40 JGAB CCc1cccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4C)nnc2N2CCOCC2)c1 9378732 AEQBHCDPKOBXRH-UHFFFAOYSA-N 477.590 3.160 0 40 JGAB Nc1c(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(=O)[nH]c(=O)n1C1CC1 9637179 SDQHAJNCDZSGDH-UHFFFAOYSA-N 481.965 3.480 0 40 JGAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1OC 9659195 YIJUNXKCLVWKEK-UHFFFAOYSA-N 455.492 3.365 0 40 JGAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@@H](c1ccco1)N(C)C 9671841 UPBMFSDDHAAVBD-NRFANRHFSA-N 469.563 3.072 0 40 JGAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1 9747756 WBWMTZPAQBFPLF-LJQANCHMSA-N 470.035 3.229 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(OC)ccc1OC 9761811 VPTVOOCLWXYCJC-UHFFFAOYSA-N 487.896 3.097 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl 9779407 NKRYFBGJRRGKPT-GOSISDBHSA-N 495.001 3.261 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)C1=O 9816236 XOHIKQITATVWQX-QHCPKHFHSA-N 497.602 3.304 0 40 JGAB O=C1C[C@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc(Cl)cc1 9906796 MAVOSKMDXGDCBF-QHCPKHFHSA-N 470.976 3.398 0 40 JGAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2cc3c(cc2Br)OCCO3)no1 9951019 YGGXSTJMUBTLQU-JTQLQIEISA-N 456.318 3.216 0 40 JGAB CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(F)c1 9973362 HNPMBDLNVUGTRH-UHFFFAOYSA-N 473.530 3.115 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)o2)c(OC)c1 10220711 ARTWQAVJMMNYQU-UHFFFAOYSA-N 498.517 3.420 0 40 JGAB COc1cccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 10715543 RMBFLYODLWEYPZ-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)N1CCCc2ccccc21 11666249 OLTKSHLSGBOYCY-UHFFFAOYSA-N 493.614 3.398 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 11751533 UXAKEZRIBZQIKG-MRXNPFEDSA-N 453.567 3.071 0 40 JGAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 12476895 LSAPSTGWRUWRBK-FQEVSTJZSA-N 479.606 3.431 0 40 JGAB CCOc1c(Br)cc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1OC 12551860 QXJDXNPMHJCHDZ-IBGZPJMESA-N 488.342 3.464 0 40 JGAB CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)CC1 12561022 SIJMCEZEKXKLGP-UHFFFAOYSA-N 459.568 3.455 0 40 JGAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)c1 12629183 PTFVMQFVERFRER-UHFFFAOYSA-N 450.520 3.416 0 40 JGAB Cc1ccc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1S(=O)(=O)N1CCOCC1 12634451 WNCSWOLVHIRJLC-UHFFFAOYSA-N 499.589 3.381 0 40 JGAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)NCc1ccco1 12697629 ZIWHZKASIFJMAY-UHFFFAOYSA-N 473.533 3.128 0 40 JGAB COc1ccccc1-c1noc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)n1 12984008 AOFBSZBWVHRRAQ-UHFFFAOYSA-N 488.547 3.200 0 40 JGAB NC(=O)c1ccsc1NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 12985521 AHNWBDRYJFDTAF-UHFFFAOYSA-N 494.602 3.151 0 40 JGAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 12991162 ABYQMUHOFBDNKZ-DFBJGRDBSA-N 467.497 3.118 0 40 JGAB CC(=O)c1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 13013488 VNYUPZXVERPALP-UHFFFAOYSA-N 458.580 3.198 0 40 JGAB CCCn1c(Cc2ccccc2)nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S 13063575 RCXCOQAPSLTEDD-UHFFFAOYSA-N 471.652 3.379 0 40 JGAB CC[C@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)NC(C)(C)C)c3ccccc3n12 13085882 CMMBPIFTCZEOGH-INIZCTEOSA-N 456.616 3.482 0 40 JGAB COc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C(C)C)cc1 13141040 GLECQJIXZTTXCQ-QFIPXVFZSA-N 473.595 3.263 0 40 JGAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506712 FJDDNHVKNDHQSC-DEOSSOPVSA-N 463.534 3.474 0 40 JGAB Cc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)no1 15513696 NVFSKDZUIMSTGD-UHFFFAOYSA-N 451.504 3.460 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4F)cc3)nc2s1 15771626 JNODVIYQVUYWCT-UHFFFAOYSA-N 482.493 3.227 0 40 JGAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19222013 YLZIVGTWDHNNSW-XUZZJYLKSA-N 456.550 3.150 0 40 JGAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 19822704 ZRIMKOIJRMAUTK-UHFFFAOYSA-N 466.607 3.376 0 40 JGAB COc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)c1 20467754 MTNHXAUKYUQVMK-UHFFFAOYSA-N 466.563 3.489 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 20731641 MCLZHVWOJDKSRJ-LJQANCHMSA-N 478.368 3.063 0 40 JGAB O=C(CN1CCN(Cc2nc(-c3ccsc3)no2)CC1)Nc1ccc(OC(F)(F)F)cc1 22799989 GJEKPHVTFJRRNG-UHFFFAOYSA-N 467.473 3.453 0 40 JGAB c1ccc(C(c2ccccc2)N2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1 22929665 WIQKZLHQDGHZKF-UHFFFAOYSA-N 468.561 3.357 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1 22996834 GXTYLCPFQLXMBW-UHFFFAOYSA-N 499.420 3.299 0 40 JGAB CS(=O)(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2ccc(Cl)cc2s1 22998503 QDHKFTILBCVRNF-UHFFFAOYSA-N 480.011 3.332 0 40 JGAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)C2=O)cc1 23819820 ROQWVTDQQKIKKF-OAQYLSRUSA-N 464.305 3.251 0 40 JGAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccn1 25406141 OGYOKTMMTWWPKJ-CHWSQXEVSA-N 458.403 3.184 0 40 JGAB COCCn1c(=O)[nH]c(=O)c2c1nc(-c1csc(Br)c1)n2Cc1ccccc1 28901459 YNVLGFXWWZEYNC-UHFFFAOYSA-N 461.341 3.072 0 40 JGAB CCN(CC(=O)NCc1cccs1)C(=O)COC(=O)CCc1ncc(-c2c(F)cccc2F)o1 28996125 NEVHDFRBDIFDHN-UHFFFAOYSA-N 491.516 3.322 0 40 JGAB COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 32727030 RIDYVWZURWBCPN-QFIPXVFZSA-N 494.617 3.480 0 40 JGAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)n2cc(Cl)ccc2n1 32753430 BZMSAKWHUCWHAZ-SFHVURJKSA-N 457.914 3.028 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)c1 33028303 WCKUAHPZWDEDKW-UHFFFAOYSA-N 450.564 3.462 0 40 JGAB COc1cc(CN(C)C(=O)CN2CCN(C(=O)c3ccco3)CC2)ccc1OCc1ccccc1 36392139 XYBQVZDVMQMDQO-UHFFFAOYSA-N 477.561 3.284 0 40 JGAB O=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 39762343 MLWDZGNLVOQIFB-UHFFFAOYSA-N 462.015 3.085 0 40 JGAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCCC3)n2)c1 41104893 CYJZPXZWQCYAJH-QGZVFWFLSA-N 454.552 3.011 0 40 JGAB CCN(Cc1ccccc1)C(=O)CNC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 48309528 QWVXTTVTJBVTGE-UHFFFAOYSA-N 472.467 3.338 0 40 JGAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1 57494001 DYJPQYMFVZSZLC-UHFFFAOYSA-N 453.545 3.370 0 40 JGAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCC2)cc1OC 59516213 XXXHOEBDTDMHBE-UHFFFAOYSA-N 460.596 3.386 0 40 JGAB COc1cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)ccc1OCc1ccccc1 62293557 AHGPXCVOJNPPAP-UHFFFAOYSA-N 484.556 3.469 0 40 JGAB Cc1cnn([C@H]2CCCc3ccccc32)c1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 62588357 ZIASGSCKEJWDNM-QHCPKHFHSA-N 480.590 3.390 0 40 JGAB O=C1CN(c2ccc(NS(=O)(=O)c3csc(-c4ccc(F)cc4)n3)cc2Cl)CCN1 62592031 BYEYJFWAXCDWRL-UHFFFAOYSA-N 466.947 3.340 0 40 JGAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)CCC3)c1=O 67205648 KILIYNNFDDEHBQ-UHFFFAOYSA-N 461.543 3.409 0 40 JGAB CCOc1ccc(S(=O)(=O)NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 72283534 DYHFFAPBAVGUPG-UHFFFAOYSA-N 460.533 3.005 0 40 JGAB COc1ccc(C2=NCCNC3=C2[C@H](c2ccc(Cl)cc2)N(CCCN2CCOCC2)C3=O)cc1 96833466 CXENVWYYWRIJND-SANMLTNESA-N 495.023 3.301 0 40 JGAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccc(Cl)cc5)CC4)c3CO2)cc1 97943602 FMGVGUXMEQVDPZ-JOCHJYFZSA-N 479.968 3.039 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(F)cc2)cc1OC 101088142 UPOLRNUHDJBDET-JXXFODFXSA-N 462.543 3.343 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222816958 UINKFRXJHWVYPK-QHCPKHFHSA-N 489.638 3.102 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(SC(C)C)s3)s2)cc1 223008746 LBNWJZOMXAIOFZ-UHFFFAOYSA-N 456.600 3.252 0 40 JGAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccnc1 223130985 MAOJLCUEINJVPB-ZEQRLZLVSA-N 462.623 3.189 0 40 JGAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)n2)cc1 223605470 RHGWKZQWWQZPMF-UHFFFAOYSA-N 456.524 3.049 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224110319 XTLZARHGVLVUTO-NRFANRHFSA-N 480.030 3.358 0 40 JGAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 224732315 WMHQAUNMGHEJSL-UHFFFAOYSA-N 471.604 3.311 0 40 JGAB CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225749058 OYWUNSUZCQTMMW-AWEZNQCLSA-N 464.569 3.010 0 40 JGAB COc1ccc([C@H](CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)NS(C)(=O)=O)cc1 225953135 PMKANCJSDVEJPK-UGSOOPFHSA-N 467.385 3.416 0 40 JGAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](COC(C)(C)C)NC(C)=O)CC[C@H]3O[C@@H]21 257307001 SWVIKCLUFNRUKK-YMBXHIRXSA-N 488.625 3.481 0 40 JGAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)c4ccc(Cl)cc4)C3)n2)[nH]n1 257313186 URIBJHARGCLXAT-GOSISDBHSA-N 495.031 3.362 0 40 JGAB COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260727141 IIGBKPREBSVLPT-HXUWFJFHSA-N 489.638 3.020 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)C2)cc1 260912958 ZDWMXJOXEVLNFN-IBGZPJMESA-N 455.580 3.470 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 260940468 IOSOZGUZCDTHOQ-ROUUACIJSA-N 495.592 3.371 0 40 JGAB COc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)c(OC)cc1Cl 408619674 IJYIATUKCKHSSB-JTQLQIEISA-N 463.339 3.325 0 40 JGAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408664578 QRYJBCZDPZCDRR-ZRGHVXQMSA-N 460.486 3.220 0 40 JGAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCn1cc(C)cn1 585271005 FENLCIBNTKMFIX-SANMLTNESA-N 485.556 3.061 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 677626 ROZNKZCWWDZTJI-JKALPCAWSA-N 454.573 3.177 0 40 JGAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 4400813 RLERATGWJCWWDY-OFVILXPXSA-N 491.523 3.229 0 40 JGAB CC(C)Cn1nc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc2c1=O 8862243 GXITVFMNQGYQAE-UHFFFAOYSA-N 495.539 3.193 0 40 JGAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)c2C)cc1OC 8894545 MJPFQSNDVAIKTD-UHFFFAOYSA-N 481.549 3.281 0 40 JGAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccn4)CC2)c2ccccc23)cc1C 9152491 ZEVOBFKCEIETHP-UHFFFAOYSA-N 499.600 3.449 0 40 JGAB Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCOCC1 9539468 VDGQOHQUXUGKNV-UHFFFAOYSA-N 465.380 3.124 0 40 JGAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)OC 9646454 QENHZDLHRRESSX-JXFKEZNVSA-N 452.617 3.089 0 40 JGAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1 9666056 IAXSYOUSXFZJEX-QFQXNSOFSA-N 472.501 3.433 0 40 JGAB CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)o2)c1 9707652 XXQMGSPNSCCENS-UHFFFAOYSA-N 498.542 3.193 0 40 JGAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(Cl)s1 9761741 QFSOBUOVBSPBPT-UHFFFAOYSA-N 454.913 3.200 0 40 JGAB Cc1cc(C)n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)nnc2n1 9949184 BEQGQXUVUMRWCL-UHFFFAOYSA-N 474.612 3.037 0 40 JGAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9987456 XXKYVVSIQZFDLS-GFCCVEGCSA-N 479.407 3.160 0 40 JGAB CS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)ccc21 10026821 TZCZFTFRCNWVPM-UHFFFAOYSA-N 483.546 3.469 0 40 JGAB O=C1CCSc2ccc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc2N1 10215881 AKCUSIVNOGBTKW-UHFFFAOYSA-N 453.520 3.341 0 40 JGAB CS(=O)(=O)N1CCN(C(=O)CNc2cc(Cl)ccc2Sc2ccc(F)cc2)CC1 10943655 SSYCZSDBIVKVAS-UHFFFAOYSA-N 457.980 3.146 0 40 JGAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1)Nc1nccs1 12484047 SJWWSKBMRBUBKS-UHFFFAOYSA-N 478.625 3.270 0 40 JGAB COc1ccc(/C=C/C(=O)N(Cc2ccccc2)C(C)C)cc1S(=O)(=O)N1CCOCC1 12808998 DWPWRJTYPCTVQE-ZRDIBKRKSA-N 458.580 3.167 0 40 JGAB CCOc1ccc(C(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1OCC 13009072 PVAKWAJTAXHTKP-UHFFFAOYSA-N 450.543 3.039 0 40 JGAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccccc1I 14000103 SKHWGXOSNTVZLS-ZDUSSCGKSA-N 450.276 3.452 0 40 JGAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)Cc1ccccc1 15676444 YMJBYVFGNPYBLD-FQEVSTJZSA-N 459.955 3.015 0 40 JGAB biogenic,in-vitro CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 16455876 LDERIHNILYWYDN-QFIPXVFZSA-N 471.514 3.143 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 19502055 PUFMKGQDADJRKF-BOCITWAFSA-N 482.508 3.149 0 40 JGAB COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20007213 LALBNKXLFJXMKT-NRFANRHFSA-N 482.558 3.319 0 40 JGAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 20460431 PNDUUVDXLWUXMH-UHFFFAOYSA-N 471.560 3.415 0 40 JGAB COc1cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)ccc1OC(F)F 21228299 VCINRHIRDCSACW-UHFFFAOYSA-N 450.390 3.457 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)c2)cc1 22433199 AOEJLPLWVULBOH-ROUUACIJSA-N 475.611 3.114 0 40 JGAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1OCC 22475546 WCDMVMJETSTLSP-UHFFFAOYSA-N 486.594 3.349 0 40 JGAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(C(=O)OC)CC2)cc1OC 22626357 BDGXYTKHCGHRES-GOSISDBHSA-N 460.556 3.187 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)C1 22789788 TWNFURXVNWBYJD-YPCDYVTLSA-N 468.667 3.076 0 40 JGAB COc1cccc(OCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)n2N)c1 23065523 HSSGNKAQPCWSRT-UHFFFAOYSA-N 455.584 3.499 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1 23125879 QYXIHMDJZFWOFE-UHFFFAOYSA-N 490.472 3.008 0 40 JGAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1 23873269 LMMMLEIVJKINHW-RUZDIDTESA-N 485.650 3.443 0 40 JGAB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)cc1 24176397 WAGYXOPOTFCZCM-UHFFFAOYSA-N 457.581 3.261 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](CNS(=O)(=O)c3ccccc3)c3ccccc3)CC2)cc1 25784761 NRIXOZZPTDYYHH-VWLOTQADSA-N 499.658 3.021 0 40 JGAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H]2CCCN(Cc3ccccc3)C2)C1=O 31566373 DEYJWVQZZAVUHW-RBJSKKJNSA-N 470.573 3.388 0 40 JGAB Cc1sc2ncn(NC(=O)CSc3nnc(CN4CCCC4)n3-c3ccccc3)c(=O)c2c1C 32865951 NJHWGZMNKONGGU-UHFFFAOYSA-N 495.634 3.114 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 33670762 VLGJOAPBJSCFFS-BQJUDKOJSA-N 452.894 3.100 0 40 JGAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)cc1 33768537 ZPJNVKVRWOXRLN-MRXNPFEDSA-N 453.568 3.283 0 40 JGAB COC(=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1)c1ccc(C)cc1 37470622 LLRWWUXSYOXTLD-PGRDOPGGSA-N 458.580 3.450 0 40 JGAB O=S(=O)(c1ccccc1CNc1nn2cc(-c3ccccc3)nc2s1)N1CCOCC1 40059620 YNUACJFWDDMHNM-UHFFFAOYSA-N 455.565 3.091 0 40 JGAB Cc1c(Cl)cccc1NC(=S)NNc1ccc(S(=O)(=O)NCc2ccco2)cn1 40073260 SOKXWFYMRWRTSC-UHFFFAOYSA-N 451.961 3.428 0 40 JGAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(N(C)C)cc5)nc34)n2)c1 57494709 FCLUFQMJIJXGDQ-UHFFFAOYSA-N 469.505 3.226 0 40 JGAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(OC)c2)[C@@H](C)C1 61714941 GVDZQYROZXZXTO-INIZCTEOSA-N 466.538 3.121 0 40 JGAB CCCCCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)C1 62588262 MUTSFBLJGJKLLG-RZUBCFFCSA-N 493.670 3.033 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCC(C3OCCO3)CC2)sc2c1CC[C@H](C)C2 69221912 FRTMBWCTZMYPRX-LSDHHAIUSA-N 450.601 3.462 0 40 JGAB O=C(Nc1ccccc1)C1CCN([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 101490877 SXMVWFPFIGNNPG-LJQANCHMSA-N 456.340 3.432 0 40 JGAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 108183684 HQFASGSTCCANPK-UHFFFAOYSA-N 494.360 3.481 0 40 JGAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1 138597581 BHNULPBOXZQDSQ-GOSISDBHSA-N 468.506 3.043 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223166511 RQYQFGHHCPYBFM-IBGZPJMESA-N 486.421 3.313 0 40 JGAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)nc1 223172536 FTFPBHPXUHHNNE-ZEQRLZLVSA-N 462.623 3.271 0 40 JGAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cccc(F)c3)S(C)(=O)=O)s2)cc1 223303631 RPHIDMDGPVKOCX-GFCCVEGCSA-N 450.517 3.146 0 40 JGAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc(C)cc1C)S(C)(=O)=O 224012727 GWUULNCHWUUOOW-INIZCTEOSA-N 454.976 3.315 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1ccccc1 224490812 CARSDLTXMLSRRH-UHFFFAOYSA-N 465.575 3.059 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1CN1CCCC1 224778006 JDBGELJBPHLFFZ-UHFFFAOYSA-N 471.623 3.396 0 40 JGAB CC[C@@H](C(=O)Nc1nnc(SC)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225404729 GDAYYWAOVJZQKB-JTQLQIEISA-N 450.995 3.105 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc(C(=O)OC)c1 225594376 ZILBEGQSZDVTFG-UHFFFAOYSA-N 476.551 3.062 0 40 JGAB COc1cccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccccc2)c1 225702057 QIGASHOLECYCBV-UHFFFAOYSA-N 450.567 3.103 0 40 JGAB CS(=O)(=O)N(CC(=O)N1CCc2cc(Br)ccc21)Cc1ccc(Cl)cc1 226049843 GXNPCHXTADYBCS-UHFFFAOYSA-N 457.777 3.453 0 40 JGAB O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(Cl)cc1 408576967 HRFQSWCGZKWMBX-GOSISDBHSA-N 495.967 3.113 0 40 JGAB O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1cccc(Cl)c1 408615554 QOGJNXXFEVKBMT-KKSFZXQISA-N 471.941 3.006 0 40 JGAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N(CC)CC)S(C)(=O)=O)cc1 408617197 INSPCLYLKBJGBB-KRWDZBQOSA-N 461.584 3.361 0 40 JGAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)sc2c1CCC2 408629542 DBEOJOXYJBPLPR-UHFFFAOYSA-N 472.972 3.090 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1 408695450 VETHAZQMOITYIL-UHFFFAOYSA-N 482.942 3.098 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408725873 LNXFJLHXVILBIN-IDQDRXHYSA-N 482.945 3.180 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(C)cc2)cc1OC 409059984 TZVYKYGAIVQZRQ-ROXTXEQZSA-O 458.538 3.337 0 40 JGAB CCOc1cc(Cl)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC 409141238 HXAYBLXMUYBNJM-LICLKQGHSA-N 454.932 3.033 0 40 JGAB CCCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl 409223430 FMGHHFHAKIHCIG-UHFFFAOYSA-N 470.865 3.132 0 40 JGAB C[C@]1(c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)cc2)NC(=O)NC1=O 517372492 HLOKRBJPTOLKQJ-XMMPIXPASA-N 458.453 3.109 0 40 JGAB CN1CCN(C(=O)CCNC(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1 558817614 GTKMIODSJAWEHN-UHFFFAOYSA-N 464.488 3.461 0 40 JGAB Cc1ccc(F)c(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c1 1549175159 YPJUZKBLGGUACZ-RUZDIDTESA-N 478.612 3.111 0 40 JGAB C[C@@H]1Oc2ccccc2[C@H]1NC(=O)Nc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 1670279545 PJXUJXRISZPHLE-KXBFYZLASA-N 454.531 3.177 0 40 JGAB Cc1cc(C)c2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1 1335326 OSQSRIOAPVGYRU-LJQANCHMSA-N 476.982 3.405 0 40 JGAB COc1ccccc1C(=O)N1CCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)CC1 1352201 ZFIFUERZUULEBM-UHFFFAOYSA-N 472.549 3.208 0 40 JGAB O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2633581 SPBZQHPYLOCYSO-UHFFFAOYSA-N 478.983 3.015 0 40 JGAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 3380641 YWVAGQXYTHMBCY-UHFFFAOYSA-N 470.378 3.489 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 3433424 UDTLZGCYYBYIID-UHFFFAOYSA-N 493.998 3.224 0 40 JGAB COc1cc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)(C)C)ccc1O 4111554 NEGISBZIWNYBCL-LUCIHVKJSA-N 450.528 3.124 0 40 JGAB CCCC[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 4180585 BDZXENRHDRBUOE-YEVRIAJKSA-N 458.558 3.296 0 40 JGAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccccn3)CO[C@H]12 4259123 BRJXTDVNRUDVGO-WBADGQHESA-N 461.474 3.387 0 40 JGAB biogenic,in-vitro CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(OC)c(OC)c1 6631654 LDCKFGICZPXSLQ-IBGZPJMESA-N 498.559 3.223 0 40 JGAB O=c1/c(=C\c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)sc2nc3ccccc3n12 8652818 LDUXQNKIJKRESH-JFMUQQRKSA-N 478.558 3.227 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1/C=C/c1ccccc1 8818871 WIPLNKIBCNWDQN-VLJUKQDFSA-N 460.555 3.472 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1 8901992 OITNEUQVAWWMNB-UHFFFAOYSA-N 477.546 3.048 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1 8930366 CMPMRFFJUOBZKK-UHFFFAOYSA-N 459.502 3.446 0 40 JGAB COCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9125369 SIODMGQLMRSGPC-UHFFFAOYSA-N 468.938 3.075 0 40 JGAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 9127332 ROWOXZNIKZCTJD-NRFANRHFSA-N 450.004 3.160 0 40 JGAB COCCN(C(=O)c1sccc1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9171649 JZLSFBJJZWZIQO-UHFFFAOYSA-N 476.558 3.189 0 40 JGAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4ncccc4c3)C2)cc1 9304789 MHDZTOIXQJMIRT-GOSISDBHSA-N 452.536 3.233 0 40 JGAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 9306199 HJEMJWMSQGASAQ-OAQYLSRUSA-N 491.573 3.171 0 40 JGAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9449585 WBQNASURVDTMPN-UHFFFAOYSA-N 485.562 3.073 0 40 JGAB CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1 9578716 DKOLQKFVYLFVSZ-UHFFFAOYSA-N 492.536 3.169 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)NCc3cccs3)c1)CC2 9591133 UMKHIPFVCBOVCW-UHFFFAOYSA-N 472.588 3.442 0 40 JGAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 9712083 MOQCLQKPWMQKBY-UHFFFAOYSA-N 494.636 3.416 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(C)cc2C)cc1 9745776 HKOKJCBRIYLAQN-LJQANCHMSA-N 473.595 3.000 0 40 JGAB Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 9860656 VIVXTOMDADCMML-RBUKOAKNSA-N 464.012 3.301 0 40 JGAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccco2)cc1 9974038 OCKBGKPLDLSTIU-NHCUHLMSSA-N 465.458 3.048 0 40 JGAB O=C(CNC(=O)c1cccs1)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10039869 AQVZHBUPFSQWKS-QFIPXVFZSA-N 470.934 3.415 0 40 JGAB COc1ccc(OC)c(N(CC(=O)N2CCC[C@@H](C)C2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 10541536 YTCLKUFWQUACNR-QGZVFWFLSA-N 492.594 3.175 0 40 JGAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2cc(OC)c(OC)c(OC)c2)sc2c1CCC2 10718889 HVGNPDJGDVUYKP-UHFFFAOYSA-N 477.535 3.164 0 40 JGAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccc(CNC(C)=O)o4)cs3)CC2=O)cc1 10825713 ZMOGHPRMPPXKQD-HNNXBMFYSA-N 468.535 3.430 0 40 JGAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(Br)cc3)nnc1n2CCCc1ccccc1 10969715 CWZRWDQNFOHVNU-UHFFFAOYSA-N 493.365 3.144 0 40 JGAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)C1 11915774 PXBMYZAQIGPBTF-MRXNPFEDSA-N 470.526 3.045 0 40 JGAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1 12470614 KEESIIRMLIIADF-NRFANRHFSA-N 494.577 3.385 0 40 JGAB CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21 12538419 LERMDJKLMLIQQB-QWHCGFSZSA-N 450.561 3.201 0 40 JGAB CCCCn1c(=O)c2ccccc2n2c(SC[C@@H](O)COc3ccc(OC)cc3)nnc12 12558037 BLPRVJHASLFGRU-INIZCTEOSA-N 454.552 3.385 0 40 JGAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc2c(c1)OC(F)(F)O2 12636105 GDWREZPPEQYVLT-UHFFFAOYSA-N 493.467 3.295 0 40 JGAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C)C(=O)NC2CCCC2)cc1OC 12701693 UJFLOJQFNASUET-GOSISDBHSA-N 492.580 3.146 0 40 JGAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 12848363 OHRVDGHXAHOLER-BSEYFRJRSA-N 496.530 3.418 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c(C)c1 12982580 AYUQVNJHBAAHRQ-SFHVURJKSA-N 458.580 3.353 0 40 JGAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1 13005042 KCWVIJMPBRVCMM-UHFFFAOYSA-N 451.548 3.184 0 40 JGAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2cccc(-n3cnnn3)c2)cc1OC 13130873 WDGIXFWAYGPTSG-FQEVSTJZSA-N 490.545 3.498 0 40 JGAB CCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503099 ZZBTWYRNZGGJEO-JOCHJYFZSA-N 493.601 3.343 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508819 XKECYBPUFUWQEH-RUZDIDTESA-N 475.524 3.416 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13509034 HQHLKNDRXYTRHH-DEOSSOPVSA-N 479.487 3.247 0 40 JGAB COc1cc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)ccc1O 13535567 NEGISBZIWNYBCL-UAKAABGRSA-N 450.528 3.124 0 40 JGAB O=C(NC[C@H]1CCCO1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 13583377 GCAIOFCZRLSDRU-QGZVFWFLSA-N 465.369 3.109 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccc1 13627372 ACBKAUVWJUMYSK-YDHSSHFGSA-N 487.622 3.266 0 40 JGAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(=O)(=O)NC2CC2)c1 14198149 HDJVMANEGFGGBQ-UHFFFAOYSA-N 456.351 3.145 0 40 JGAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(I)cn2)c(F)c1F 14275606 BDNPWRPJVGFGGN-UHFFFAOYSA-N 485.200 3.378 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3cc(-c4ccccc4)on3)CC2=O)cc1 19125516 MSFRQPXYTFNMHR-LJQANCHMSA-N 497.573 3.468 0 40 JGAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 20029645 RKEFPPHQKASXCM-NRFANRHFSA-N 453.539 3.329 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20105666 HVMMGDJBSCGGSX-UHFFFAOYSA-N 495.439 3.358 0 40 JGAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 20898505 NCXQFXGAFFDPNY-KPKJPENVSA-N 467.635 3.086 0 40 JGAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 22531180 RFRJCANLFHFYPQ-KRWDZBQOSA-N 481.014 3.474 0 40 JGAB COc1cc2nc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]c(=O)c2cc1OC 22916653 KORGTQXTFLTIPM-UHFFFAOYSA-N 462.472 3.277 0 40 JGAB CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)C1 24061051 QWYJYJCPJFFLCM-KRWDZBQOSA-N 472.032 3.289 0 40 JGAB COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC 33733081 GNGWXSYWMDWUTA-VPHKFGTKSA-N 458.555 3.290 0 40 JGAB biogenic CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(C4CCCCC4)CC3)nnc12 35528761 USQJWFHWBMFKAK-UHFFFAOYSA-N 470.643 3.315 0 40 JGAB COC(=O)c1c(NC(=O)C(=O)NC[C@@H](C)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C 36612465 XKMGOQMMDUPVGK-SECBINFHSA-N 460.478 3.066 0 40 JGAB COc1cccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 59475251 QAXQNLPDHNWDKL-UHFFFAOYSA-N 470.547 3.094 0 40 JGAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3C)Oc3ccccc32)cc1 64986278 QDOOEQATDNZBFF-QHCPKHFHSA-N 452.532 3.276 0 40 JGAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NCc1ccco1 67289182 JKHDDBVUXKNQHK-UHFFFAOYSA-N 455.268 3.237 0 40 JGAB O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1cccc(OC(F)(F)F)c1 67336847 UMIGNAUPPFIAJG-UHFFFAOYSA-N 452.364 3.280 0 40 JGAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 67689495 ZDZUDLCJESYGIK-UHFFFAOYSA-N 476.920 3.462 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689610 AZAFBDIMYGPZIB-HSZRJFAPSA-N 484.984 3.342 0 40 JGAB COc1ccccc1[C@H](CNC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)N1CCCCC1 68734279 XJKRTNYWOMNVGY-RDPSFJRHSA-N 491.588 3.427 0 40 JGAB CCOc1ccc(-c2nc(COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cs2)cc1OC 102120985 OLHGHVITJQOSNH-IRXDYDNUSA-N 458.536 3.436 0 40 JGAB CNC(=O)[C@@H]1CN(CC(=O)NC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c2ccccc2O1 102552583 XLXSHRKBCCVDMK-AMGIVPHBSA-N 498.583 3.438 0 40 JGAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc21 103128290 IOPFFDQWFWMGDZ-INIZCTEOSA-N 463.563 3.194 0 40 JGAB O=S(=O)(c1ccc2c(c1)N(Cc1ccc(OC(F)F)cc1)[C@@H]1CCCN21)N1CCOCC1 107563554 IZEPIFPHMZSWHZ-OAQYLSRUSA-N 465.522 3.255 0 40 JGAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222940074 OUTTZRNQLQFZOF-DEOSSOPVSA-N 487.666 3.462 0 40 JGAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 225258900 GXJBJRRVQXFSIH-CRAIPNDOSA-N 499.416 3.491 0 40 JGAB CSc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1C(=O)N1CCC(C)CC1 225263692 MMZUMFNBATVYGU-KRWDZBQOSA-N 476.620 3.399 0 40 JGAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 225370136 RMGLLEYSZMDKPJ-MSOLQXFVSA-N 458.555 3.423 0 40 JGAB O=C(NCc1nc(-c2cccc(Cl)c2)no1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225542412 BVDJQYYMAYPJEV-OAHLLOKOSA-N 478.933 3.246 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225651135 KFRVBYDYEGDOQX-VGOFRKELSA-N 495.592 3.453 0 40 JGAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 230068653 BABKAYNXVYZGGU-LIONHTAISA-N 479.492 3.362 0 40 JGAB Cc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1F 257223525 DXTIJWACKCSLBO-RDPSFJRHSA-N 471.548 3.347 0 40 JGAB Cc1ncsc1C(=O)N1CCC2(C/C=C/CCOc3ccccc3C(=O)NCCCNC2=O)CC1 257231955 GIVADTLZDHJFGZ-GORDUTHDSA-N 496.633 3.339 0 40 JGAB COc1cc2c(cc1NC(=O)CN1C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C1)oc1ccccc12 257310854 UGXLKAUFINIWKP-HYBUGGRVSA-N 476.485 3.355 0 40 JGAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2cc(OC)ccc2NC(C)=O)cc1 257329915 XLZPHXWRYFZYPQ-DPZBCOQUSA-N 494.592 3.475 0 40 JGAB Cc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1 257332613 XYAGYFMUMPQDOD-QHCPKHFHSA-N 461.946 3.187 0 40 JGAB CC1(C)Oc2ccc(O)cc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(OCC(=O)O)c4)[C@@H]3C[C@@H]21 257333129 YAGSIVDOXGGHRD-JROBLHLSSA-N 453.491 3.388 0 40 JGAB CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408596892 TZJKHRVVOWYDJP-RMKNXTFCSA-N 455.624 3.165 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)c1 409324695 UNYWRBMCSABYAI-UHFFFAOYSA-N 452.960 3.074 0 40 JGAB C[C@@H](c1ccc(F)cc1)N(C)CC(=O)N1CCN(C(=O)CN(C)[C@@H](C)c2ccc(F)cc2)CC1 514858985 QVYSVWLZOYEHFF-PMACEKPBSA-N 472.580 3.321 0 40 JGAB COc1ccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)cc1 1549168536 XGWPEUDZRQILGH-QHCPKHFHSA-N 463.578 3.406 0 40 JGAB Cc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)c1 2087137386 HTGQOZOAYXICRO-UHFFFAOYSA-N 459.525 3.349 0 40 JGAB O=C(COc1cccc(Br)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 942856 XCOZDYOQSMMARY-UHFFFAOYSA-N 463.313 3.057 0 40 JGAB C[C@@H](NC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12)c1ccccc1 2429624 FLMAHPYFDLZVFD-OAHLLOKOSA-N 486.557 3.294 0 40 JGAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 2627187 HCIXANASDBHUKA-UHFFFAOYSA-N 487.607 3.181 0 40 JGAB Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1 3365952 ZYIMZFNNWOVYHD-INIZCTEOSA-N 452.463 3.461 0 40 JGAB CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 3422223 NLIWKSLWILQUFY-KRWDZBQOSA-N 459.351 3.341 0 40 JGAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cc(=O)n4cc(C)ccc4n3)C2=O)cc1 3431301 AAQBQUQHMYNDCA-UHFFFAOYSA-N 484.512 3.016 0 40 JGAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)C(=O)Nc1ncc(Cl)cc1Cl 3449373 GZKNBKSMYJUIPM-UKRRQHHQSA-N 450.322 3.350 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1 8727991 UMVMIZDPMGHIKM-UHFFFAOYSA-N 463.600 3.281 0 40 JGAB COc1cc(CN2C(=O)N(C(C)C)[C@H](N(O)C(=O)NC(C)C)C2(C)C)cc(OC)c1OC 8740311 IIPBBDRKHLNOTE-LJQANCHMSA-N 452.552 3.272 0 40 JGAB biogenic O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8900149 IIPLVMRCJOZXPT-OAHLLOKOSA-N 456.549 3.221 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2cc(S(N)(=O)=O)ccc21 9126783 VGTRYVQPSMRNCI-MRXNPFEDSA-N 476.624 3.276 0 40 JGAB C[C@H](NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 9439492 VMBMYQUGZFEHHV-IBGZPJMESA-N 458.580 3.214 0 40 JGAB CC(C)(C)c1ccc(OCCCC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1 9515119 XGBHTAIXHCXRLL-UHFFFAOYSA-N 474.623 3.480 0 40 JGAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)[C@@H]1CC(=O)N(c2ccccc2)C1 9517868 ANBWGPFWDMODMO-MRXNPFEDSA-N 479.587 3.211 0 40 JGAB CCCC[C@H](Sc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)s1)C(=O)O 9517933 DMXMBNKKXYPHBS-WFASDCNBSA-N 464.569 3.274 0 40 JGAB CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1 9634386 MIPSRHLJGYEPQI-UHFFFAOYSA-N 470.547 3.223 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccnc(Cl)c2)c1 9670282 KXQRBLNHRXVUGS-UHFFFAOYSA-N 460.339 3.214 0 40 JGAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)c2C)no1 9789315 ZZNDUQYUIGEQTI-CQQBXOTJSA-N 485.610 3.235 0 40 JGAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1F)c1ccccc1 9972710 ISHZQMBZHRFHGV-UXHICEINSA-N 451.406 3.300 0 40 JGAB COc1ccc(S(=O)(=O)N2c3ccc(S(=O)(=O)N4CCCCC4)cc3C[C@H]2C)cc1 10119345 WTSLLIJOSKAOIH-MRXNPFEDSA-N 450.582 3.010 0 40 JGAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 10323809 SGWFPCALBLRGKE-UHFFFAOYSA-N 464.515 3.050 0 40 JGAB Cc1cccc2c(=O)n(CCCC(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)cnc12 10512907 MASDVSZIIMMXNX-UHFFFAOYSA-N 474.517 3.342 0 40 JGAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc4c(c3)OCCO4)nc12 12557464 OHHSZEYPFOTKFO-UHFFFAOYSA-N 451.552 3.451 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)CC2 12748986 QDLMYLLHEKBNRX-UHFFFAOYSA-N 466.559 3.484 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccccc1)c1ccccc1F 13028313 UPYGFHNWJPXAHG-VWLOTQADSA-N 475.524 3.103 0 40 JGAB C[C@H](Sc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 13568122 PEULVUIHSDPSCZ-LBPRGKRZSA-N 473.942 3.247 0 40 JGAB O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1 13610056 BXKMFDFIHCCCLK-SFHVURJKSA-N 479.396 3.499 0 40 JGAB COC(=O)C1CCN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)CC1 13672613 FSUMDCLPCQJWBF-UHFFFAOYSA-N 458.580 3.219 0 40 JGAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 13816940 IXAFMVQQJFKYBX-QUIZSENMSA-N 485.515 3.316 0 40 JGAB COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1S(=O)(=O)NC1CC1 14116026 SUAAQMOLSGCNBK-UHFFFAOYSA-N 481.578 3.373 0 40 JGAB CC(C)Cc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)s1 14380183 PJJAWBYIIFCCAL-UHFFFAOYSA-N 493.655 3.000 0 40 JGAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c(=O)[nH]c1=O 14624424 PMQXLEPVJXEXMA-UHFFFAOYSA-N 494.470 3.491 0 40 JGAB Cc1ccc(OCc2nc(CC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)cs2)cc1 14804150 RICKGLLYMVBJMA-UHFFFAOYSA-N 478.618 3.034 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2C)cc1 15509607 LPMDSAOTTQKELZ-UHFFFAOYSA-N 474.560 3.460 0 40 JGAB CC(C)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N1CCCCCC1 15981142 DSIXESHJNWYQJD-GOSISDBHSA-N 478.533 3.344 0 40 JGAB Cc1cc(C(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1-c1ccc(F)cc1 16694632 QAMUERLCBWABPK-UHFFFAOYSA-N 479.420 3.164 0 40 JGAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 16741909 XGGXKYDSLAUWIC-HSZRJFAPSA-N 464.518 3.083 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Br)o2)CC3)cc1 17050868 HYHDTLLEPGNRQK-UHFFFAOYSA-N 469.357 3.004 0 40 JGAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 20038623 JQSANBAXHAQQFW-GOSISDBHSA-N 468.959 3.166 0 40 JGAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 20245126 DUSPLLWHTCJKSX-UHFFFAOYSA-N 459.996 3.142 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc2c(c1)CCC2 21455609 PNJFXNSPFAPNGA-UHFFFAOYSA-N 478.618 3.338 0 40 JGAB CCNc1nn(CC(=O)NCc2cccc(OC)c2)c(N)c1-c1nc(-c2ccccc2C)no1 23125425 BWWMGKOLPULGFQ-UHFFFAOYSA-N 461.526 3.248 0 40 JGAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O 23865695 UILZRGRRBBPNOW-OAQYLSRUSA-N 496.308 3.476 0 40 JGAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1=O 23908608 GLCJQXTVWAIXTE-AELAXVIFSA-N 482.584 3.464 0 40 JGAB NC(=O)N[C@H](CC(=O)NCc1ccccc1Cn1cccn1)c1cccc(Br)c1 25406514 QYMDLRWESIRMIE-LJQANCHMSA-N 456.344 3.110 0 40 JGAB O=C(CN1CCC(NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1)Nc1ccccc1 25522620 FRSFUKNTNWUEJN-FQEVSTJZSA-N 463.582 3.150 0 40 JGAB COc1ccc(-n2ncc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2C(F)(F)F)nn1 25622379 WHFZOXCMXZPGGT-UHFFFAOYSA-N 474.443 3.181 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 26759068 UCKGKPRXPZPOED-KRWDZBQOSA-N 457.625 3.359 0 40 JGAB COc1cc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc(OC)c1C 29184011 DUROSJAVRNSVEX-UHFFFAOYSA-N 482.606 3.147 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCc2nc3ccccc3nc2C)cc1 32707971 UOFDPYLGTFOZBQ-HSZRJFAPSA-N 467.547 3.427 0 40 JGAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 32741143 DHEIPIHNNYNHRN-LJQANCHMSA-N 461.484 3.207 0 40 JGAB COC(=O)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccc(Cl)cc1 32819615 MHEFSLCPYGWPNO-INIZCTEOSA-N 459.351 3.278 0 40 JGAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cc1 32893698 YEFUKGHWHMDVFG-UHFFFAOYSA-N 490.582 3.476 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)ccc1Cl 32970859 VBIBFEWLMPTGOK-FQEVSTJZSA-N 480.030 3.001 0 40 JGAB CC(C)CCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)cc2C1=O 33497256 HHIIQAFBCSGZEM-UDWIEESQSA-N 492.557 3.190 0 40 JGAB C[C@@H]1CN(C[C@H](O)COCc2ccc(Cl)cc2)CCN1C[C@H](O)COCc1ccc(Cl)cc1 34872251 UXFSAWYXUJUAFC-NGXZDTIWSA-N 497.463 3.455 0 40 JGAB COC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 38655153 XAKZIXRGXSOUPM-UHFFFAOYSA-N 485.587 3.298 0 40 JGAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccnc2SCC(F)(F)F)cc1 40050864 DJOCWZIDLGJXLJ-LBPRGKRZSA-N 463.503 3.302 0 40 JGAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)c1 44841146 UWQOMVZXVMJASJ-QFIPXVFZSA-N 499.633 3.084 0 40 JGAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)N[C@@H]1CCc2ccccc21 57494132 FCPZZSXDLZOPPE-GOSISDBHSA-N 451.573 3.333 0 40 JGAB C[C@H]1CCCCN1C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503345 UEIGKIVDCDJFBR-AWEZNQCLSA-N 452.902 3.267 0 40 JGAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58160487 JHSVNVSMYSMDHZ-UHFFFAOYSA-N 453.546 3.357 0 40 JGAB CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N[C@H](Cc1ccccc1)C(C)=O 104718926 KNTWFVHTKXXXIM-KUWBRRTOSA-N 468.550 3.187 0 40 JGAB Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCCN21 106536297 WKYRGINHWHAMES-ORQYLMBXSA-N 455.436 3.445 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222435400 AXCKILDBOIHFCQ-OAQYLSRUSA-N 489.638 3.102 0 40 JGAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222897113 GKAPMFXCSYTDND-INIZCTEOSA-N 498.020 3.432 0 40 JGAB CC(=O)Nc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223368156 PBTQLKLHMYNFHL-UHFFFAOYSA-N 451.917 3.203 0 40 JGAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1 223733089 OIPWPBTYBOTVSH-YADHBBJMSA-N 464.547 3.496 0 40 JGAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 224079547 ZHWUERPKMKPMPQ-QFIPXVFZSA-N 487.666 3.446 0 40 JGAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 224393470 ROBQEIMISJMXOF-UHFFFAOYSA-N 466.972 3.049 0 40 JGAB CCCOc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1 224784541 MDKUEXVDBHFLJR-UHFFFAOYSA-N 459.612 3.154 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccccc4Cl)no3)CC2)cc1 225483262 KZAMOVDQKXGEAH-UHFFFAOYSA-N 474.970 3.416 0 40 JGAB COCCn1cnc2cc(C(=O)N(C)C[C@]3(O)CCCN(c4cc(C)nc5ccncc45)C3)ccc21 257206461 BDNXSOQBALXCSW-HHHXNRCGSA-N 488.592 3.038 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1 257229101 FWROHSIRZMHUFB-MHZLTWQESA-N 481.593 3.312 0 40 JGAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)NCc1ccc3[nH]c(C)c(C)c3c1)C2 257240174 HSKOCVRHIXVECT-MOZWKJSSSA-N 487.648 3.284 0 40 JGAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(C)cc1 257312069 UMJHRFCWKSTJFS-UHFFFAOYSA-N 450.564 3.419 0 40 JGAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260704157 ABGGIFXGGJVOAC-GOSISDBHSA-N 480.030 3.356 0 40 JGAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260786964 KQJHVPAJRNWCAJ-OAQYLSRUSA-N 485.650 3.280 0 40 JGAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccccc3I)c(Br)cc21 408528134 FHPICDONOXRVKR-UHFFFAOYSA-N 486.107 3.496 0 40 JGAB CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)CC1 408608670 RUBSGYCRPRRMNE-UHFFFAOYSA-N 491.919 3.312 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 408619730 ISCQHMRPMRETKX-VQFGERMISA-N 492.041 3.263 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)NC1CCCCC1 408678694 URDLNLIVEVRHHQ-UHFFFAOYSA-N 475.586 3.408 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3Cl)c(=O)n2[C@H]1c1ccccc1 408870743 WQFYBRDNRZQKHP-SQWSFHKJSA-N 497.960 3.171 0 40 JGAB O=C(CN1C(=O)N/C(=C\c2cc(Br)c(Br)o2)C1=O)Nc1ccccc1F 408954782 VBBVNLJMCOIYKM-SDQBBNPISA-N 487.079 3.475 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc(OC)c1 408979734 CSKOJNSDBAYXTQ-PCXTYWTOSA-N 460.555 3.472 0 40 JGAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 409192167 BAHWDBRIBVGMTA-OVCLIPMQSA-N 478.274 3.137 0 40 JGAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1OCC(=O)O 409243918 YYIRIPBBEAWKFK-LZYBPNLTSA-N 475.295 3.404 0 40 JGAB O=C(CN1CCO[C@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1)Nc1cccc(F)c1 2037844267 RUZLNIUQHLOJBX-QFIPXVFZSA-N 460.456 3.461 0 40 JGAB Cn1cnc(CN2CCCCOC[C@H](Cc3ccccc3)NC(=O)c3ccccc3OCC2)c1 2037989089 VAYHAXOXWYYTEX-QHCPKHFHSA-N 462.594 3.453 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 3128396 MYTQMJGVNBVUEH-SFHVURJKSA-N 455.458 3.456 0 40 JGAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc3ccccc3cc2OC)c1 3235600 IIOXIXCQYILOHT-UHFFFAOYSA-N 451.431 3.217 0 40 JGAB O=C(OCc1nnc(-c2ccccc2)o1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 4165949 NCTMOYWCFMRUSS-UHFFFAOYSA-N 498.344 3.421 0 40 JGAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 6074997 PFCXQPNKDJHDIO-FQEVSTJZSA-N 495.605 3.131 0 40 JGAB CCCCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)cc1 6481022 WDKNZLMANLNCOG-UHFFFAOYSA-N 473.599 3.099 0 40 JGAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccco2)cc1 8601279 QVBUPTMTRXVKTC-FQEVSTJZSA-N 460.939 3.189 0 40 JGAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)ccc1Cl 8693964 IFKMZBOAQLTCCK-UHFFFAOYSA-N 460.939 3.468 0 40 JGAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12 8706754 PYMZQAAFBPGEOP-UHFFFAOYSA-N 488.569 3.248 0 40 JGAB C[C@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N[C@@H]3CCCc4ccccc43)c2)CCS(=O)(=O)C1 9125775 AYJGAOGBAONQMS-KNQAVFIVSA-N 497.038 3.003 0 40 JGAB O=C(/C=C/c1ccco1)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NCCc1nc2ccccc2[nH]1 9159473 BLHDJVMZGKPVMJ-JCTCUOOKSA-N 470.485 3.414 0 40 JGAB COC(=O)Cn1c(=O)c(-c2csc(Nc3cc(C)cc(C)c3)n2)c(N)n(Cc2ccccc2)c1=O 9245320 JCJQGOYVSSGMEX-UHFFFAOYSA-N 491.573 3.297 0 40 JGAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9415358 ZYCPUEADHUXURS-UHFFFAOYSA-N 475.655 3.045 0 40 JGAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 9439245 YRIFTIRORXCIOA-OAQYLSRUSA-N 494.573 3.158 0 40 JGAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9502036 QRUKXORGUJAIRK-UHFFFAOYSA-N 455.580 3.308 0 40 JGAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9512981 YWUNLTTVMQYELJ-UHFFFAOYSA-N 485.635 3.404 0 40 JGAB COCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)o1 9596542 YVHNXUKNCRIRJV-UHFFFAOYSA-N 466.865 3.245 0 40 JGAB CCN(C(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1 9662872 NPCJRKRFMLDMNN-KRWDZBQOSA-N 459.593 3.162 0 40 JGAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9672527 RQCMPIPKBMMKFS-IBGZPJMESA-N 460.625 3.195 0 40 JGAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3cccs3)n1C1CC1)n2C 9712614 DSSSAMRHKMVKIS-UHFFFAOYSA-N 457.585 3.171 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)CC(=O)Nc3cccc4ccccc34)C2)cc1 9782814 ZVCFLMLUFJWCHH-HXUWFJFHSA-N 495.601 3.346 0 40 JGAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 9836511 UJVMLLDCMFZMOS-SFHVURJKSA-N 481.526 3.244 0 40 JGAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccnc2)cc1 9934270 IWPOPRZLPFLSIT-OAQYLSRUSA-N 458.474 3.234 0 40 JGAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1 10968127 AFVYBTVVJCAHLL-QGZVFWFLSA-N 464.609 3.064 0 40 JGAB COc1cc(OC)c(C2=CCN(C(=O)[C@H](C)NS(=O)(=O)c3cccc(Cl)c3)CC2)c(OC)c1 11919010 CYIYRYYUXRIMGX-HNNXBMFYSA-N 494.997 3.349 0 40 JGAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 11973184 YFKHIASWUIZVKI-FQEVSTJZSA-N 476.668 3.329 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(C)sc2C)c1 12605365 FOCUITPMZBIAFD-UHFFFAOYSA-N 487.669 3.033 0 40 JGAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C(N)=O)c2ccccc2)c1 12696146 QBAXYJVHFFUOOY-NRFANRHFSA-N 471.966 3.117 0 40 JGAB COc1ccc(C(C)=O)cc1CC(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12872956 GHELXMYZMZVKCL-UHFFFAOYSA-N 492.576 3.000 0 40 JGAB COc1cc2c(cc1OC)CN(C(=O)Cc1c(C)c3cc(OC)c(OC)cc3oc1=O)CC2 12901132 RJOYFUAGCNZYKF-UHFFFAOYSA-N 453.491 3.263 0 40 JGAB biogenic O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)NC1CCCCCC1 13000681 IAPKTBXNFFNRBV-UHFFFAOYSA-N 492.867 3.248 0 40 JGAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13024828 BZTOAVKLYWSANT-RDPSFJRHSA-N 463.582 3.485 0 40 JGAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 13028691 ZMDIXKNDXICXBO-XMMPIXPASA-N 467.545 3.236 0 40 JGAB CC(C)Cn1nc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c2ccccc2c1=O 13038504 IRKPVZIKHBTDEP-UHFFFAOYSA-N 480.546 3.376 0 40 JGAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1 13165201 HJILKOLUSBIZLZ-PMACEKPBSA-N 499.633 3.040 0 40 JGAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13508788 BWGWKLOXFFNIHY-VWLOTQADSA-N 457.534 3.277 0 40 JGAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 16503847 PFAYKNCZFMQBFJ-UHFFFAOYSA-N 470.551 3.107 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCCc1nc2ccccc2c(=O)[nH]1 17861993 ZKTRFACLFKJMEQ-UHFFFAOYSA-N 471.355 3.414 0 40 JGAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(F)c3F)C2)c1 20017164 PLZDDQKGBBDOKN-GFCCVEGCSA-N 458.458 3.161 0 40 JGAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 21157652 KMIABKUTROOHCE-UHFFFAOYSA-N 458.927 3.279 0 40 JGAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)CC1 22610292 SIXONOYVGMVULR-GFCCVEGCSA-N 450.326 3.378 0 40 JGAB Cc1ccc(-n2nc(C)c(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C)cc1 22793274 ZNHJKNTUTQJRBP-UHFFFAOYSA-N 461.566 3.283 0 40 JGAB COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(c5cc(Cl)ccc5C)CC4)cnc3c2cc1OC 23126013 QMGBMLUXNIGJON-UHFFFAOYSA-N 495.967 3.206 0 40 JGAB CCCCN(C(=O)c1cnc(SC)n1-c1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24004962 QIBHYMLUJUOOAX-UHFFFAOYSA-N 488.589 3.268 0 40 JGAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24148216 BTCQLUQCQWFNDN-UHFFFAOYSA-N 468.623 3.344 0 40 JGAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1cc(S(N)(=O)=O)ccc1Br 24391785 ZTDJZRPLRKCMMS-UHFFFAOYSA-N 466.401 3.359 0 40 JGAB COc1ccc([C@@H](NC(=O)[C@H]2CC(=O)N(c3ccc(SC)cc3)C2)c2nccn2C)cc1 25502363 WEVOOLJSGHAOSM-HTAPYJJXSA-N 450.564 3.409 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(C)[C@@H](C)c3cccs3)cc2)C[C@@H](C)O1 27554595 WMWUMJGMMHFRES-BBWFWOEESA-N 451.614 3.178 0 40 JGAB COc1ccc(Cn2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 29990933 PUSSUSWPHRFDRF-HXUWFJFHSA-N 481.578 3.347 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC 32138814 YTWNMRGAXPLQIS-FJWZAKCXSA-N 473.554 3.288 0 40 JGAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)CCC(=O)N4)c12 33066556 RMPFBQWGDQJPAJ-QGZVFWFLSA-N 479.562 3.114 0 40 JGAB CC(C)(C)c1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)NC2=O)cc1 35445294 QPOMMRQSOBSYFI-UHFFFAOYSA-N 461.534 3.362 0 40 JGAB O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)NCCCc1ccccc1 35532495 DVCATFQKOUNRPU-KRWDZBQOSA-N 483.619 3.126 0 40 JGAB COC(=O)c1cccc(S(=O)(=O)Nc2cc(C(=O)Nc3nc(C)cs3)ccc2OC)c1 40150873 MUTFWGWDBGBPCQ-UHFFFAOYSA-N 461.521 3.300 0 40 JGAB CC(C)(C)C(=O)Nc1nnc(CCOCCOCCc2nnc(NC(=O)C(C)(C)C)s2)s1 59498707 KOXORXFAXIBZCO-UHFFFAOYSA-N 484.648 3.177 0 40 JGAB O=C(Cc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 60389024 FDBDPFZNTKEFBZ-UHFFFAOYSA-N 457.777 3.178 0 40 JGAB CC(C)C(=O)NC[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)C1 62620573 HEIHIGRPPHGTKN-GOSISDBHSA-N 489.663 3.120 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1 64986330 YSZMGXRBDYNPPN-JOCHJYFZSA-N 482.514 3.077 0 40 JGAB COc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)CC2)c1 67262406 BKCWMELGSKTJRR-UHFFFAOYSA-N 475.524 3.050 0 40 JGAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)NCc1ccc(F)cc1 67317692 WUXSMOSMPSRWMM-UHFFFAOYSA-N 466.435 3.114 0 40 JGAB Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)O)CC1 71279919 GTWBFFLKVYPZOB-MRXNPFEDSA-N 468.476 3.157 0 40 JGAB O=C(CN1CCN(C(=O)Cn2c(-c3cccc(Cl)c3Cl)nc3ccccc32)CC1)NC1CC1 72273078 NROUUTRIARFLFV-UHFFFAOYSA-N 486.403 3.433 0 40 JGAB COc1cccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(CC(=O)N3c4ccccc4C[C@H]3C)c2=O)c1 96794409 FLBDMWNIKVYOFJ-QZPUGGIZSA-N 490.625 3.121 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 97654846 GZOHBCHQFXZJMA-RCCKNPSSSA-N 487.472 3.290 0 40 JGAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O)c1cccc(OC)c1 105532103 APDOEFNBPZAKQH-MZNJEOGPSA-N 459.612 3.354 0 40 JGAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](C(=O)c3ccc(F)cc3)n3ccccc3=O)CC2)cc1 199404622 ZKMALSCPCJDBKL-RUZDIDTESA-N 489.547 3.275 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222671368 WQJAHIDGKNDUBK-LBPRGKRZSA-N 459.351 3.408 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O 223542608 ORGIFTLUIXXOBR-HXUWFJFHSA-N 489.638 3.185 0 40 JGAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223619334 UUQSRLBDQKXFAJ-BHIFYINESA-N 483.609 3.058 0 40 JGAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)OC)cc1 223674740 GAWPHPDNNAFYOK-FGZHOGPDSA-N 464.547 3.195 0 40 JGAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 223842592 VMWBZEDEUNZZIW-KRWDZBQOSA-N 472.588 3.406 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 223884738 YHVGWBLOSUDKFA-UHFFFAOYSA-N 484.574 3.235 0 40 JGAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1C 223942885 SDFFKLDGTOQNOE-HSZRJFAPSA-N 458.624 3.473 0 40 JGAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225114474 HPFQNWSJPDKBDU-QFIPXVFZSA-N 477.602 3.234 0 40 JGAB CC(C)n1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21 225180319 UQZMWAKCCBQWFY-UHFFFAOYSA-N 451.545 3.183 0 40 JGAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cccc(OC)c1)S(C)(=O)=O 225453020 CAUMWHCAIOOTOE-HNNXBMFYSA-N 458.631 3.478 0 40 JGAB COc1ccccc1N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 225645922 HJZSFNZDUFAWSJ-UHFFFAOYSA-N 460.596 3.106 0 40 JGAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 225653997 WQQRXDFFDRMKGT-AWEZNQCLSA-N 464.494 3.136 0 40 JGAB COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 225789088 NXFIXGPRDWCXOB-UHFFFAOYSA-N 480.995 3.338 0 40 JGAB Cc1ncsc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257200374 ACZXHJHKUCZNTA-LPHOPBHVSA-N 463.987 3.264 0 40 JGAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1 408571715 DDYWNTYDLXRPPO-UHFFFAOYSA-N 452.536 3.098 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1 408590975 IFZPAFHGNPAEQQ-AREMUKBSSA-N 477.630 3.229 0 40 JGAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 408656863 HSFQOGANXXRLGZ-LTSYSURUSA-N 474.513 3.189 0 40 JGAB COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408657815 HSHZPDSAJGRJMZ-DTJFYBITSA-N 460.486 3.192 0 40 JGAB COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 408713692 NJUCDLJGVKATJK-UHFFFAOYSA-N 454.548 3.155 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC)c(=O)n2[C@@H]1c1ccccc1 408926342 MRZMBBOLIUFQOL-MNJKBJKMSA-N 478.570 3.206 0 40 JGAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC 409125251 MYFQYHJWDIEKHG-NTEUORMPSA-N 474.329 3.082 0 40 JGAB CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409242718 SQSQJNGNOAFHCA-MHWRWJLKSA-N 459.886 3.287 0 40 JGAB O=S1(=O)C[C@@H](O)[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575423015 NJKLKSBDFCNFDC-DHIUTWEWSA-N 463.621 3.083 0 40 JGAB CN(C)C(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 1587634810 RSZDVSXUHCIYRL-RUZDIDTESA-N 459.506 3.339 0 40 JGAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccncc3)CCOc3ccccc3C(=O)N[C@H]2C1 2037978279 MYCRZUVOPHLLEG-VWNXMTODSA-N 450.583 3.113 0 40 JGAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c1 913625 PBHLRRZNKLGMGO-NRFANRHFSA-N 454.548 3.409 0 40 JGAB COc1cc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc(OC)c1OC 2593834 CIAZDMDMKCZFTF-FCQLSRHMSA-N 487.475 3.282 0 40 JGAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 2617228 WDBSJCVVLOFTRA-UHFFFAOYSA-N 478.983 3.015 0 40 JGAB Cc1sc2nc(COC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)[nH]c(=O)c2c1C 3313412 PETAIWJPWHLUIR-UHFFFAOYSA-N 480.523 3.336 0 40 JGAB O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237447 SOQLXNZEGIJOSO-DZGCQCFKSA-N 482.480 3.177 0 40 JGAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCC(C)CC2)cc1 6148971 UUIYRXAUUXXZCX-XMMPIXPASA-N 474.565 3.401 0 40 JGAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810422 GREVELGNJKJWES-UHFFFAOYSA-N 483.930 3.180 0 40 JGAB O=C(COC(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8825588 HQXCQNROFRTCCZ-UHFFFAOYSA-N 456.442 3.285 0 40 JGAB COc1cc(C)c(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccccc2)cc1C 9005354 UMZRBORJRAJFSB-JOCHJYFZSA-N 460.577 3.201 0 40 JGAB NC(=O)c1ccc(-c2nnn(CC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)n2)cc1 9051761 IQAKKBWTLPHHTC-IBGZPJMESA-N 475.896 3.063 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O 9316585 AZYJCQUTJIVTGE-UHFFFAOYSA-N 496.111 3.417 0 40 JGAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9319712 ALWZOWGIVMPXQB-UHFFFAOYSA-N 468.514 3.252 0 40 JGAB O=C(COc1ncnc2sc3c(c12)CCC3)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9390468 FULLONYCHBNBEE-UHFFFAOYSA-N 472.592 3.372 0 40 JGAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NCc1ccc2c(c1)OCO2 9540603 ZOIAXDKMGQFMMI-AWEZNQCLSA-N 488.543 3.139 0 40 JGAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCc5ccccc54)nn23)cc1 9578424 ZBTCDAOKRCZOBY-UHFFFAOYSA-N 486.601 3.477 0 40 JGAB O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9580527 GIELFDRDZMIKHG-UHFFFAOYSA-N 455.989 3.269 0 40 JGAB COc1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)ccc1OCC(=O)N1CCOCC1 9596102 RMUNWOSURIMMDM-UHFFFAOYSA-N 479.533 3.094 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C 9638615 JYGXVUNNEXKJQO-ZDUSSCGKSA-N 471.897 3.268 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)CC2)cc1C 9646092 LAWUDNLEEQAYGT-OAQYLSRUSA-N 467.595 3.111 0 40 JGAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1 9713538 YPIPLYJVGUKYME-PUAOIOHZSA-N 478.574 3.478 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)COc1cc(=O)n(-c2ccccc2Cl)nc1C(=O)OCC 9761848 GQMMARLKJKDOMU-UHFFFAOYSA-N 499.907 3.257 0 40 JGAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O 9871560 PYMQCNXJCWYNQC-UHFFFAOYSA-N 498.605 3.341 0 40 JGAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1 9991414 MPKFRCASMQZXPT-UHFFFAOYSA-N 461.518 3.139 0 40 JGAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914498 RKZFMROXSBNTAH-UHFFFAOYSA-N 487.950 3.396 0 40 JGAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3c(c2=O)SCC3)cc1OC 12140689 XIYGVEXSXOBNDP-UHFFFAOYSA-N 483.615 3.349 0 40 JGAB CC(C)OC(=O)c1ccc(C[C@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1 12324411 WEXJLPQYWLKCQB-UPVQGACJSA-N 466.559 3.496 0 40 JGAB Cc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1 12476011 WHCPBADLFWWMMC-UHFFFAOYSA-N 492.605 3.133 0 40 JGAB CC(=O)c1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1 12527920 WBTDXAYEEIBKRL-UHFFFAOYSA-N 458.356 3.120 0 40 JGAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NC[C@H](c3cccs3)N(C)C)ccc2Cl)C[C@@H](C)O1 12764736 QPVYEZOOWDOGQS-IIDMSEBBSA-N 486.059 3.232 0 40 JGAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12773193 RWMHQESFLPMYHL-INIZCTEOSA-N 481.524 3.374 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 12784547 KEFHTZQGZKIGEN-OAQYLSRUSA-N 450.004 3.466 0 40 JGAB Cc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12975372 UNNXSHGFKIRCFO-SFHVURJKSA-N 458.580 3.434 0 40 JGAB O=S(=O)(c1cccc(-c2nnc(SCCCOc3ccc(F)cc3)o2)c1)N1CCOCC1 13117481 BGLMJSDDOCENEE-UHFFFAOYSA-N 479.555 3.458 0 40 JGAB COc1ccc2c(CC(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)coc2c1 13117924 NAQCVLUNJYEMBS-UHFFFAOYSA-N 451.523 3.075 0 40 JGAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)ccc1Cl 13134520 KEJZFYPHCRUCRU-UHFFFAOYSA-N 468.959 3.350 0 40 JGAB Cc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 13139650 YKCPDNNDZIBKQQ-UHFFFAOYSA-N 476.562 3.445 0 40 JGAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 13163978 UBGOOJKMKYKUCP-SECBINFHSA-N 458.521 3.234 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507233 XJSNKIMGJKLQPB-XMMPIXPASA-N 478.524 3.372 0 40 JGAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13508398 WFBADMZJGRQHOO-XMMPIXPASA-N 461.522 3.178 0 40 JGAB CS(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2s1 13691622 CNQHHZDDLJEZGS-UHFFFAOYSA-N 450.973 3.284 0 40 JGAB CC[C@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714925 CBEVMFBPMQOGGK-QGZVFWFLSA-N 484.958 3.327 0 40 JGAB Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3CC(=O)NCC(N)=O)c3ccccc3n2C)cc1 13945676 WXRBBMYBMWQNRH-HHHXNRCGSA-N 466.541 3.300 0 40 JGAB Cc1c(NC(=O)c2cccc(NC(=O)CNC(=O)C3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C 14084217 DIKUWPGRCUJRRT-UHFFFAOYSA-N 489.576 3.372 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)Cn1cnc2ccccc2c1=O 14094007 XUXLNPRIMFCJLT-UHFFFAOYSA-N 498.948 3.498 0 40 JGAB CCCN(C(=O)c1ccc(OCC(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14579854 OHKBOHZGOSDGFK-UHFFFAOYSA-N 450.539 3.259 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccccc2Cn2cccn2)C(C)C)c1 14903448 VKZWKXWKOJKCTP-QHCPKHFHSA-N 450.539 3.019 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC 15541971 BPCYNVUEZKCQHZ-UHFFFAOYSA-N 486.481 3.066 0 40 JGAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 16011950 AHJDNHYJJDSLBY-MSZDEVHKSA-N 473.916 3.213 0 40 JGAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1C 16692291 NWKVTIQFOUUAGY-UHFFFAOYSA-N 488.347 3.258 0 40 JGAB CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 16741864 GSUCGCBNEJPXBB-DEOSSOPVSA-N 478.545 3.473 0 40 JGAB COC(=O)c1nc2n(n1)[C@H](c1cc(OC)ccc1OC)C(C(=O)OC1CCCCC1)=C(C)N2 17837198 XVWCXJSRFMACOL-LJQANCHMSA-N 456.499 3.247 0 40 JGAB O=C(N=c1[nH]c2ccccc2[nH]1)NC[C@H]1CCC[C@@H](CNC(=O)N=c2[nH]c3ccccc3[nH]2)C1 18086605 IAEAEWGHRXXLML-IYBDPMFKSA-N 460.542 3.033 0 40 JGAB CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)c1 19012767 UUCYKENTGNJOHY-UHFFFAOYSA-N 481.505 3.424 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1 19563457 BJEITRYSQOSCKW-UHFFFAOYSA-N 468.529 3.432 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20213949 LHRWTINJAJJKMC-JOCHJYFZSA-N 454.958 3.333 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)NCc1ccccc1OC(F)(F)F 22064063 UOZAAZYPIXEVOC-NRFANRHFSA-N 477.483 3.482 0 40 JGAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)C1 22089882 RTYBEURQGYCQMI-DHIUTWEWSA-N 469.674 3.128 0 40 JGAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N[C@H](Cc1ccccc1)c1ccccc1 24512177 UHCXYUDCZKLREF-XMMPIXPASA-N 463.603 3.400 0 40 JGAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)C)CC2)cc1 24609162 AWBDRRZSMURBFZ-UHFFFAOYSA-N 457.596 3.314 0 40 JGAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCNC(=O)c2cccc(C)c2)CC1 24715865 PIAXFQHMLHMLPT-HSZRJFAPSA-N 471.985 3.217 0 40 JGAB Cc1sc2nc(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)[nH]c(=O)c2c1C 25067088 QSSDUVRKIRONLH-UHFFFAOYSA-N 450.520 3.395 0 40 JGAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCCO2 25389012 PXBQEUNHQKNKQF-UWJYYQICSA-N 484.549 3.364 0 40 JGAB O=C(NCCCN1CCc2ccccc21)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 29523072 JTBXRZHSRUORJY-IBGZPJMESA-N 462.015 3.310 0 40 JGAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccccc3OC(F)F)n2N)c1 32721600 JMJINPZVQYNSDA-UHFFFAOYSA-N 451.455 3.008 0 40 JGAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)C1=O 32759740 YNYDBTGCNXPHLV-DEOSSOPVSA-N 452.511 3.465 0 40 JGAB NS(=O)(=O)c1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1 32933373 DSCKKMPHTCCAQU-UHFFFAOYSA-N 467.528 3.288 0 40 JGAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3cccc(Cl)c3)CC2=O)cc1OC 32957343 GYPCKGBFMLZUFQ-APWZRJJASA-N 488.968 3.169 0 40 JGAB CCOc1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1 35532263 MIOZHWPJXCYPFK-MRXNPFEDSA-N 485.591 3.414 0 40 JGAB Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cnc21 38486665 XHOGNHLFPDEYJC-UHFFFAOYSA-N 483.410 3.342 0 40 JGAB COc1ccc(OC)c(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)c1 38487210 XQUNFDKWKIAXHU-UHFFFAOYSA-N 472.505 3.083 0 40 JGAB NS(=O)(=O)c1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)cc1 38501320 LFHSLXAVVIPSJE-UHFFFAOYSA-N 494.548 3.210 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc(CN3CCCC3)cc1)O2 38831909 WGASJLTUPSQENY-XMMPIXPASA-N 485.650 3.423 0 40 JGAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1C 56896422 DTVVAGVQZPJEHU-XMMPIXPASA-N 496.633 3.249 0 40 JGAB O=C1NCCC[C@H]2c3c(cc(Br)c(O)c3Br)O[C@]12N1CCCCC1 57063903 NITFWLKPVKKRHZ-BTDLBPIBSA-N 460.166 3.485 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc(OC)c1 57426516 POOGLYVVIMRMDI-UHFFFAOYSA-N 469.494 3.068 0 40 JGAB CC(C)[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)N1CCN(c2ncccn2)CC1 78253940 KUBYZZLIUKCPKQ-HXUWFJFHSA-N 494.669 3.212 0 40 JGAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 89618657 GFSIUVLWBIGTKO-UHFFFAOYSA-N 460.486 3.146 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223741225 SDDQNSQYAKEXAN-OAHLLOKOSA-N 486.421 3.313 0 40 JGAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccccc1Cl)O2 224489702 SRMKVTTXKZYQLI-FQEVSTJZSA-N 466.987 3.360 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224823070 IEZQFKPVIROFIH-KRWDZBQOSA-N 466.003 3.050 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225390576 RJVMWDVXHNRKHQ-OAHLLOKOSA-N 486.421 3.231 0 40 JGAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(OC)c(OC)c1 225500858 XKPXHJXXYYMQAN-OAQYLSRUSA-N 476.595 3.381 0 40 JGAB Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(C)CC4)c3)s2)cc1 225558373 ONPMWNGCCATLDF-UHFFFAOYSA-N 492.026 3.355 0 40 JGAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559322 SGWOVMDKCPGRSO-UHFFFAOYSA-N 472.991 3.163 0 40 JGAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225580362 DPJBTMHEFDUYTH-UHFFFAOYSA-N 483.377 3.464 0 40 JGAB COC(=O)[C@H]1CN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2O1 225982671 LPAJSYSVQVTODH-XMMPIXPASA-N 494.569 3.330 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Oc2ccccc2)cc1 260910188 XEXYYCSWPHPCSH-NRFANRHFSA-N 468.531 3.201 0 40 JGAB COc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)OC(C)C 408601932 MEVREZOIIYRPMS-MFOYZWKCSA-N 451.497 3.014 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1 408661344 MLIYXCMZJZIEAM-IPHXSNPTSA-N 450.491 3.416 0 40 JGAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669365 WFDCGSNFKZNPTO-QRADPCAZSA-N 472.541 3.204 0 40 JGAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409062318 RSMIVMBWBLXZPH-DNQXCXABSA-O 477.972 3.431 0 40 JGAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 409122178 YGOMZWDEWLTERC-UHFFFAOYSA-N 467.975 3.139 0 40 JGAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1 409133083 QNIBIKKOXAMSLU-MRXNPFEDSA-N 471.535 3.011 0 40 JGAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1 409389325 HEDVXPXMJKUUOL-UHFFFAOYSA-N 470.422 3.412 0 40 JGAB O=C(NCc1cccc(NC(=O)c2ccncc2)c1)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1 518558844 JFSRVWBPRGMQNA-UHFFFAOYSA-N 499.571 3.144 0 40 JGAB Cn1nnc(-c2cccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)c2)n1 575443358 VLPYSYGTFHEGAV-HXUWFJFHSA-N 475.553 3.443 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1cc(C)cn1 585273174 AWNFVPGEPJKKKQ-MHZLTWQESA-N 481.593 3.230 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2cn(C)nc2C)Cc2cc(F)c(F)cc21 643581554 UIJWJLOCAGPEBB-UHFFFAOYSA-N 475.584 3.437 0 40 JGAB Cc1cccc(N[C@@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)c1 956020 FVHUMMISDPBJEO-KRWDZBQOSA-N 476.769 3.064 0 40 JGAB CCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1 4142705 QFZADHNYSOBCHC-UHFFFAOYSA-N 488.544 3.054 0 40 JGAB aggregator C[C@H](NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 6283098 KZBUODFLVLYQET-INIZCTEOSA-N 452.580 3.256 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 8752128 HYFXQNZRXIHZPX-FQEVSTJZSA-N 493.585 3.161 0 40 JGAB O=C(COCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8774279 NYSKBHRHPDGUBA-UHFFFAOYSA-N 481.599 3.499 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccccc2C)c1 8942624 AERPOLCSFNUEBC-UHFFFAOYSA-N 495.030 3.385 0 40 JGAB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCCO5)c(-c4ccc5ccccc5c4)cn23)n(C)c1=O 9281210 BDILJZMPZKFEDI-UHFFFAOYSA-N 479.496 3.267 0 40 JGAB CCOC(=O)C1=C(NC(=O)CSc2nnc(-c3cc(C)on3)o2)S[C@H]2CCCC[C@H]12 9289655 KBPWDPPNPNNXFR-AAEUAGOBSA-N 450.542 3.322 0 40 JGAB O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)NCc1ccc(Cl)cc1Cl 9340178 STUOQHJPWHJJKN-KRWDZBQOSA-N 498.432 3.217 0 40 JGAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)C1=O 9494256 GNFCMQLVWSNVAF-SANMLTNESA-N 486.484 3.073 0 40 JGAB CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1ccncc1 9494678 QGNAZPJYZXIUGX-OAHLLOKOSA-N 474.612 3.166 0 40 JGAB C[C@H](OC(=O)CSc1nnc(-c2ccc(F)cc2)o1)C(=O)NC(=O)NC1CCCCC1 9510169 XNHJWOBWGXICTB-LBPRGKRZSA-N 450.492 3.058 0 40 JGAB COc1cc(C[C@@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc(OC)c1O 9576269 UNSGBZPWUXKULU-AUSIDOKSSA-N 455.532 3.259 0 40 JGAB CCOC(=O)N1CCN(C(=O)CSc2nc3sc(C)c(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1 9589003 OJQQCUVNIHQAPW-UHFFFAOYSA-N 490.582 3.492 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@H]3c3cccs3)CC2=O)cc1 9591630 XKOKVQPCLHHQNG-PXNSSMCTSA-N 475.636 3.495 0 40 JGAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ncnc3sc4c(c23)CCCC4)c1 9613084 OUOHBSUHFUJXOX-UHFFFAOYSA-N 480.999 3.491 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NC2CCCCCC2)c1 9749309 ZLYRZTROGFBNDM-NRFANRHFSA-N 463.644 3.192 0 40 JGAB COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccc(C)cc4)nn3c2=O)cc1OC 9808627 AZVKTMHBIFVWHA-UHFFFAOYSA-N 483.575 3.193 0 40 JGAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2ccccc2c1 9865295 DAMGYGMEINGDJK-UHFFFAOYSA-N 459.502 3.176 0 40 JGAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 10519054 PAQWEXIEIWHAJM-SECBINFHSA-N 454.879 3.146 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)C[C@@H](C)O1 12623719 MRGXNMKYDUTODA-KGVIQGDOSA-N 486.590 3.233 0 40 JGAB COc1ccc([C@@H](CNC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)N(C)C)cc1 12738674 JTTLAOVXQULLHB-GOSISDBHSA-N 464.492 3.120 0 40 JGAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)cc1 12810718 DHIYJYUQESXPNX-UHFFFAOYSA-N 467.547 3.310 0 40 JGAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O 12890226 KHJQVEMLSSPMAM-NWZJSZKRSA-N 494.592 3.406 0 40 JGAB biogenic Cc1nn(C)c(Cl)c1C=C(C(=O)NCCc1ccccc1)C(=O)NCCc1ccccc1 12973414 VZPZKGFOOPGZRM-UHFFFAOYSA-N 450.970 3.483 0 40 JGAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 12987007 FXRLJTAGNYULMU-OAHLLOKOSA-N 464.971 3.389 0 40 JGAB COc1cc(CNC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)ccc1OCc1ccccc1 13164079 XCWQGPXOBPYIAH-MUUNZHRXSA-N 485.540 3.284 0 40 JGAB COc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 13505201 JDOYZAUQTAAIQG-AREMUKBSSA-N 484.560 3.370 0 40 JGAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC 13507185 QSUWJRIZQOLQOQ-DEOSSOPVSA-N 485.581 3.455 0 40 JGAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc3c(c2)OCO3)n1 13509629 LMDJSMNBRWGOHY-UHFFFAOYSA-N 472.567 3.381 0 40 JGAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1OC 13579050 CLHANJRCNXPYIR-MOPGFXCFSA-N 482.489 3.105 0 40 JGAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13986926 QBVAVRLVYMFGHC-ZWKOTPCHSA-N 462.593 3.284 0 40 JGAB CCN1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 14135403 SKHHLHYRMCDDQP-UHFFFAOYSA-N 470.422 3.348 0 40 JGAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 14141903 QYYSLCWVVAYYFK-SFHVURJKSA-N 471.608 3.428 0 40 JGAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(OC)c4)c3)nc2s1 15771696 OXMXDSNJNOHVDP-UHFFFAOYSA-N 464.503 3.331 0 40 JGAB CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 16685072 DVWFMSCOHOWPRM-IBGZPJMESA-N 456.033 3.318 0 40 JGAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1 17573617 RYYRGHWZFYUNLL-UHFFFAOYSA-N 457.556 3.254 0 40 JGAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)s1 17733743 KISKIZCXXBLTPE-UHFFFAOYSA-N 460.577 3.240 0 40 JGAB CCOc1ccc(-n2c(=S)[nH]c(O)c([C@@H]3NCCc4cc(OC)c(OC)cc43)c2=O)cc1 20517501 CWIJRQLLXRPHTF-HXUWFJFHSA-N 455.536 3.252 0 40 JGAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Cl)c1Cl 20518603 PMTLYSJXNGQEHK-XBUHWIKASA-N 451.331 3.298 0 40 JGAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 22444682 QWTIRCWQVJQKRO-UHFFFAOYSA-N 457.596 3.252 0 40 JGAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccco3)c12 22798786 ZIGWPYJJGZEZOC-UHFFFAOYSA-N 450.520 3.291 0 40 JGAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)NCc1ccccc1 23108824 GSENKKPLUDXELX-UHFFFAOYSA-N 451.577 3.498 0 40 JGAB CN(CC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1)S(=O)(=O)c1cccs1 25549810 CDZULNOLVDRLBJ-UHFFFAOYSA-N 468.398 3.197 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)sc2c1CCCC2 26112708 AZPNSQDDOISKLP-KRWDZBQOSA-N 478.592 3.359 0 40 JGAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C(F)(F)F)n2N)c1 27096365 PKWZGGRUJPAORS-UHFFFAOYSA-N 450.446 3.302 0 40 JGAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)cc1 33624564 GXRRNAXZTVEKBP-UHFFFAOYSA-N 495.605 3.160 0 40 JGAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cccc(Cl)c1 35374025 WXBRXWZHFDAJLI-UHFFFAOYSA-N 451.914 3.028 0 40 JGAB O=C1C[C@@H](c2cc(Br)ccc2OCC(=O)Nc2ccccc2Cl)N2N=CNC2=N1 38207109 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CCOc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 226403387 PLMWNQYWZSDOMT-ZDLMSRMUSA-N 486.524 3.355 0 40 JGAB CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 248250937 IXVMHGVQKLDRKH-FJYVHXGESA-N 480.686 3.390 0 40 JGAB Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257232129 GJNUCJFUPUWDRI-GOSISDBHSA-N 466.973 3.134 0 40 JGAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1OC 408592772 OLZJWDJMJAOYAR-CQSZACIVSA-N 468.959 3.405 0 40 JGAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 408621001 KQKMMOMJAJVMED-UHFFFAOYSA-N 455.939 3.366 0 40 JGAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 409376150 VFBADOYJRBPBBM-INIZCTEOSA-N 475.427 3.298 0 40 JGAB Cc1cc(C)cc(C(=O)N2CCc3nc4n(c(=O)c3C2)[C@@H](CNC(=O)CC(C)C)CCC4)c1 585110159 QVQNOBADIOLCAF-HXUWFJFHSA-N 450.583 3.098 0 40 JGAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cn2cc(C)cn2)Cc2ccccc21 643580053 PGXFGCVTXFLQPD-UHFFFAOYSA-N 474.609 3.264 0 40 JGAB CN1CCN(C)CCN(C(=O)c2nn(-c3cc(C(F)(F)F)ccc3Cl)c3c2CCC3)CC1 1522903250 LYKPFWUJBDJGLY-UHFFFAOYSA-N 469.939 3.353 0 40 JGAB CC(C)NC(=O)CN1Cc2ccccc2CC2(CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C1=O 1565551633 UFGZBZPZSXMNCB-UHFFFAOYSA-N 476.621 3.085 0 40 JGAB COC(=O)c1c(N)n(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2nc3ccccc3nc12 3260570 XSULKHJHZKIEJB-UHFFFAOYSA-N 465.535 3.117 0 40 JGAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)C(C)C)cc1 3302149 PCPFIHXYDLHLOP-SFHVURJKSA-N 488.393 3.490 0 40 JGAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1 3386517 ZUPLGTBYJDEXDZ-UHFFFAOYSA-N 481.905 3.053 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 4092450 GLVVJPQTQUMBSS-VWLOTQADSA-N 482.581 3.084 0 40 JGAB CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5706786 BCOUNJSTYHPOIM-RTWAWAEBSA-N 469.563 3.328 0 40 JGAB CO[C@H]1O[C@@H](COC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)[C@H]1N(O)c1ccccc1 5759934 GXDYWSSBLGWWEA-FVJFVQOASA-N 491.496 3.274 0 40 JGAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC 6821125 GUMSBSARISNRFY-GOSISDBHSA-N 466.542 3.121 0 40 JGAB COc1ccccc1CNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 8825494 WJYYITMWFNHOQJ-UHFFFAOYSA-N 496.491 3.334 0 40 JGAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)c1 9064541 XURIRLWAQGSQLT-UHFFFAOYSA-N 454.537 3.305 0 40 JGAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)/C(=C/c2ccccc2)n2nnnc2C)c1C 9125459 OAMJRTCQNUZBBB-IOOSODASSA-N 474.565 3.243 0 40 JGAB O=C(CSc1nnc(CN2CCCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 9245827 NXUNPFINWJHKJJ-UHFFFAOYSA-N 451.552 3.382 0 40 JGAB O=S(=O)(NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)c1ccccc1 9313941 GROUDHFXNPRVTP-UHFFFAOYSA-N 482.933 3.490 0 40 JGAB CCCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9350946 JXMHHCPCKJVHOO-UHFFFAOYSA-N 487.622 3.256 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2=O)cc1 9385238 MYJZOBZQZIUDDA-LJQANCHMSA-N 487.597 3.400 0 40 JGAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(F)cc2)cc1 9405333 KVCVBYMWJQOMJE-UHFFFAOYSA-N 451.483 3.113 0 40 JGAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3n[nH]c(=O)c4ccccc34)ccc2C)cc1 9439479 BTOKSCPDWPLCGF-UHFFFAOYSA-N 464.503 3.293 0 40 JGAB C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1-c1ccc(F)cc1)N(C)C 9512639 ZEYMZCMPOYSCRQ-LBPRGKRZSA-N 488.614 3.409 0 40 JGAB Cc1ccc2nc(NC(=O)CSc3nc(N)c(NC(=O)c4ccc(F)cc4)c(=O)[nH]3)sc2c1 9518067 FMJAZNNCEZTPOD-UHFFFAOYSA-N 484.538 3.392 0 40 JGAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)cc1 9633323 KEGWMCHOQNVTTK-CYFREDJKSA-N 470.522 3.491 0 40 JGAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCCO3)sc2c1CCN(C(=O)OCC)C2 9639257 UZCXBTJWIKTSKC-UHFFFAOYSA-N 460.508 3.463 0 40 JGAB CC(C)CN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9950727 RDIFFVBMDGCZNC-UHFFFAOYSA-N 479.562 3.090 0 40 JGAB CCn1c(-c2ccc(Br)cc2)cnc1S[C@@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 10085329 WLMJMCLTSYIFKZ-XJKSGUPXSA-N 486.457 3.459 0 40 JGAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(-c3ccco3)nc2n(C)c1=O 11758273 HBWCXVMNJLMPOM-UHFFFAOYSA-N 491.451 3.037 0 40 JGAB Cc1cc(C(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C)n1C1CC1 12179581 FUOWBQRLIYXJAU-UHFFFAOYSA-N 469.563 3.027 0 40 JGAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1 12472952 MIHHBQQSXMMRIY-HXUWFJFHSA-N 493.545 3.019 0 40 JGAB CCn1c2ccccc2c2cc(CN(C)C(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)ccc21 12610361 LQMSKEZVMUBFEK-UHFFFAOYSA-N 455.518 3.032 0 40 JGAB Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)N2CCOCC2)o1 12623076 BLHSLDBABNGCRK-JOCHJYFZSA-N 469.563 3.192 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 12716467 ZUEUKZHKHHGBMA-QFIPXVFZSA-N 466.542 3.406 0 40 JGAB COc1ccc(CC(=O)Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c(OC)c1 12735911 YZEQHKZLVPXGAX-UHFFFAOYSA-N 461.565 3.404 0 40 JGAB CN(C(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)[C@]1(c2ccccc2Cl)CCCCC1=O 12749372 AUBBZSCYJOMVEO-SZNDQCEHSA-N 498.026 3.214 0 40 JGAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12753703 KGMHUFLGYZUOIB-CRICUBBOSA-N 463.490 3.188 0 40 JGAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc2c(c1)CCC2 13129669 KEJARMNASAPQQE-UHFFFAOYSA-N 461.495 3.348 0 40 JGAB CCc1ccc([C@H](CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)N(C)C)cc1 14247647 BGPUJQQCOLKXAB-IBGZPJMESA-N 489.546 3.341 0 40 JGAB CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccc(OC)cc1 14640347 HSAQHIDYNWERHQ-UHFFFAOYSA-N 473.643 3.217 0 40 JGAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 15093759 AAUSUAXADPFTLG-UHFFFAOYSA-N 493.944 3.393 0 40 JGAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)cc1 15712860 QIBJFYIYTDMVKR-UHFFFAOYSA-N 461.540 3.105 0 40 JGAB CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1 15858473 YAPSINRGDJQTQM-LBPRGKRZSA-N 450.900 3.082 0 40 JGAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]n2)c(O)c1C 15952782 PWRJIAQPXCRBNX-UHFFFAOYSA-N 464.507 3.242 0 40 JGAB CCn1c(COC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 18746918 NSXUPXDJGKSQAL-HSZRJFAPSA-N 496.589 3.314 0 40 JGAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)N(C)C3CCC(C)CC3)nc2c1 22113902 HGNKSFIHJMEWEZ-KVZIAJEVSA-N 487.622 3.491 0 40 JGAB Cc1ccc(Sc2ccc(NC(=O)CN3CCN(CC(=O)NC4CC4)CC3)cc2)cc1C 22797899 IBYZINYLYVNYTH-UHFFFAOYSA-N 452.624 3.289 0 40 JGAB O=C(NC1CCN(C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1 23756248 KWOKPNUYDQPSSN-IBGZPJMESA-N 458.605 3.000 0 40 JGAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2nc(-c3cccnc3)no2)CC1 24528502 ZDNKZRMYQDWCFD-UHFFFAOYSA-N 487.891 3.310 0 40 JGAB CCOc1cc2c(cc1C[S@@](=O)CC(=O)N1CCN(c3ccc(F)cc3)CC1)O[C@@H](C)C2 24830349 HYCKZZPOOWNISO-IQVDJAOASA-N 460.571 3.145 0 40 JGAB Cc1cc(C)cc(-n2ncc3c(Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)ncnc32)c1 32620495 AVLWGGIACBDZIK-UHFFFAOYSA-N 464.551 3.197 0 40 JGAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1 32760553 AWJMLIAHMXFFML-IWZROUJUSA-N 485.654 3.325 0 40 JGAB CCOc1cccc2cc([C@@H](C)NC(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)oc12 32802151 YSLLIGAIICBNAP-QGZVFWFLSA-N 487.578 3.413 0 40 JGAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)OCc1ccc(C(F)(F)F)cc1 32829959 SSBJHEZDACAUNV-ZDUSSCGKSA-N 459.442 3.277 0 40 JGAB O=C(N[C@@H]1COc2ccccc2C1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 32926542 XUUJKAKOBXZQOI-SFHVURJKSA-N 468.497 3.226 0 40 JGAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 33741872 DBOQZIIDIINXBU-FQEVSTJZSA-N 483.594 3.118 0 40 JGAB COc1cc2[nH]c3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc3c2cc1OC 35423707 ONGMPWZWWFIUPJ-UHFFFAOYSA-N 460.534 3.376 0 40 JGAB COC(=O)CNC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 40157441 BCZYBWNAXGTVHE-QHCPKHFHSA-N 489.528 3.066 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2C)c(=O)c2sccc21 57489714 JVKZROVQARNCRP-UHFFFAOYSA-N 463.515 3.338 0 40 JGAB O=C(NC[C@@H](c1ccco1)N1CCOCC1)c1nc(Cc2c(Cl)cccc2Cl)no1 61717524 ALOQSWATJKARRP-INIZCTEOSA-N 451.310 3.364 0 40 JGAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCCCO3)nnc1-c1ccc2c(c1)OCCCO2 64986883 FCXIHOFXDRRTBD-UHFFFAOYSA-N 482.562 3.213 0 40 JGAB O=C(Nc1ccc(F)cc1)N1C[C@@H]2OCC(=O)N(Cc3ccc(OC(F)(F)F)cc3)[C@@H]2C1 67897632 ONDXTYJAMOSSBV-MSOLQXFVSA-N 453.392 3.368 0 40 JGAB biogenic,in-vitro CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C 68716836 FTDVJTZJKKOHSY-UHFFFAOYSA-N 484.630 3.396 0 40 JGAB in-vitro COc1ccc(CN2CCC(NC(=O)COc3ccc(N4CCCC4=O)cc3)CC2)cc1F 89457593 FVOFRWYOAWQPDZ-UHFFFAOYSA-N 455.530 3.121 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3O)C2=O)o1 108176144 INAIVIPAGJCHMM-XGICHPGQSA-N 455.648 3.281 0 40 JGAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225705814 AJQMTGHEZGMZGF-JOCHJYFZSA-N 459.612 3.093 0 40 JGAB COc1ccc(S(=O)(=O)NC(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2C)cc1 257249254 JHMMMQFCUYDKBR-UHFFFAOYSA-N 480.590 3.371 0 40 JGAB COCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408594743 QPCNJENEZARVTD-UHFFFAOYSA-N 474.501 3.370 0 40 JGAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)N1CCOCC1 408598155 XMCJNHHIJQZWNL-CYBMUJFWSA-N 459.351 3.420 0 40 JGAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(C)c(C)c1 408622599 PMHPKGHGELJEGV-UHFFFAOYSA-N 470.595 3.219 0 40 JGAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c(C)c3)CC2=O)c1 408639956 HPMNGHFJJWPYKY-RONBOSOKSA-N 486.524 3.274 0 40 JGAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 409207612 YQDQCFDTAXQJAS-UHFFFAOYSA-N 456.520 3.200 0 40 JGAB COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409240935 MGMPIWWUCVCBRV-RQZCQDPDSA-N 489.322 3.411 0 40 JGAB Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCn4cc(C)cn4)c3)C2)cc1 585279940 IBKFUPIFYHAQFG-SANMLTNESA-N 451.567 3.221 0 40 JGAB CC(=O)NC1CCN(C(=O)C[C@@]2(COc3cc(C)c(Cl)c(C)c3)CN(CC3CC3)CCO2)CC1 585286528 UEOSIEUNLGDBJT-SANMLTNESA-N 492.060 3.334 0 40 JGAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 614202010 MTSNTKWUOILCIA-MRXNPFEDSA-N 459.549 3.249 0 40 JGAB O=C(NC[C@H](CO)C1CCCCC1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 1657652207 SAXNNIWEMHNMKV-GOSISDBHSA-N 450.605 3.248 0 40 JGAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C 878891 DGNRLTWYICFSNM-UHFFFAOYSA-N 456.656 3.486 0 40 JGAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccccc3)cc2c1 927826 VIXWYDBNJHESPZ-UHFFFAOYSA-N 467.533 3.169 0 40 JGAB COc1cccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)c1OC 1357095 GCMBDCGVAFJXMB-UHFFFAOYSA-N 483.525 3.210 0 40 JGAB COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)Nc4cccc(C(C)=O)c4)n3)cc2)cc1 1358038 LWQSAMBFUXOKSP-UHFFFAOYSA-N 470.489 3.442 0 40 JGAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccc(Cl)cc1Cl 2065764 ARWZEXMPVWEAAR-UHFFFAOYSA-N 459.376 3.188 0 40 JGAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 2640508 ZKFLQBSRPBMHRM-UHFFFAOYSA-N 487.607 3.181 0 40 JGAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3456204 QZSLEIHTZKQFMX-AREMUKBSSA-N 470.533 3.004 0 40 JGAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 8609785 MFNPCMBHUZKILS-UHFFFAOYSA-N 460.943 3.443 0 40 JGAB COc1ccc(-c2cc(N[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2OC)cc1 8720636 ZHPXHSBWCOUMQR-HNNXBMFYSA-N 455.536 3.457 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1N1CCCCC1 8728396 GBPBSVRQXPFNKT-UHFFFAOYSA-N 471.623 3.278 0 40 JGAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n2C)cc1 9243072 VEAQRUAEDJZHFS-UHFFFAOYSA-N 472.332 3.412 0 40 JGAB O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)NCc1ccc(Cl)cc1Cl 9340179 STUOQHJPWHJJKN-QGZVFWFLSA-N 498.432 3.217 0 40 JGAB COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@H]3C23C(=O)OC2(CCCC2)OC3=O)cc1 9460880 QNWBJJHDGCDUMK-VABKMULXSA-N 474.513 3.498 0 40 JGAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21 9493859 CDJTYLXMLKPAGE-UHFFFAOYSA-N 460.412 3.362 0 40 JGAB COc1cc(C)c(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC 9515145 HRFVBRYCBWHALO-UHFFFAOYSA-N 452.598 3.133 0 40 JGAB COc1ccccc1CN1C(SCC(=O)Nc2cccc(Cl)c2)=N[C@H]2CS(=O)(=O)C[C@H]21 9548078 NRIZVRPSNJAXNI-ZWKOTPCHSA-N 480.011 3.058 0 40 JGAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9549260 LLUJYTDYEJCMKH-NRFANRHFSA-N 470.570 3.130 0 40 JGAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9586425 PBWBZIKWSDHPMZ-FXAWDEMLSA-N 463.534 3.202 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 9587783 BMHZXNIANXOWHF-NXTQRVMMSA-N 462.612 3.051 0 40 JGAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCc2ccc(S(N)(=O)=O)s2)c1 9591482 ARVXEXJXEHEIGJ-UHFFFAOYSA-N 486.550 3.326 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1 9715591 SORCXTIRJYOLHZ-QFIPXVFZSA-N 491.610 3.127 0 40 JGAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C(N)=O)c1C 10165921 PSSSMVINWCVZAC-UHFFFAOYSA-N 469.588 3.463 0 40 JGAB COc1ccc(Cl)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21 11689614 MQTONTBXEOJTIG-UHFFFAOYSA-N 464.927 3.314 0 40 JGAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12483285 IXVNSTDKJUZLMR-KBMIEXCESA-N 479.556 3.378 0 40 JGAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 12567469 CUHUAXLFOSJLKQ-LFPIHBKWSA-N 480.546 3.054 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)c(C)c1 12574400 KUXZPSBAZKACJP-QHCPKHFHSA-N 466.607 3.343 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccccc2)c1 12596263 NXLQTWGVCVPEGJ-SDNWHVSQSA-N 456.612 3.121 0 40 JGAB O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1)N1CCCCC1 12599708 MGNSHKPASRRKBX-UHFFFAOYSA-N 471.605 3.369 0 40 JGAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c(OC)c1 12705115 CVAVEMYAPVHGAY-UHFFFAOYSA-N 492.580 3.148 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(C)c(F)c1)n2C 12766506 MFRXOZVLPVUIOJ-UHFFFAOYSA-N 460.575 3.300 0 40 JGAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2C[C@H]2C)cc1 12780648 AXBDBZZQJZHMRJ-OXQOHEQNSA-N 460.552 3.493 0 40 JGAB Cc1ccc(-n2ncc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCCO4)c2C)cc1 12849679 NODMVEZYOCVVDL-GOSISDBHSA-N 498.605 3.148 0 40 JGAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(C)cccc1C 12852544 SLSAUACJNBOQLR-HXUWFJFHSA-N 457.596 3.017 0 40 JGAB CC1CCN([C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)CC1 13038596 CIYILYFJQIEXRY-QHCPKHFHSA-N 457.596 3.119 0 40 JGAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 13101437 UDKMLTGJNXAFQM-KBPBESRZSA-N 490.306 3.366 0 40 JGAB C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)[C@@H]1C 13109435 CSKRJGSYGDPELI-KHYOSLBOSA-N 455.532 3.162 0 40 JGAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCc2nc(-c3cccs3)no2)CC1 13121250 ORWXSVDGCWKZGD-UHFFFAOYSA-N 453.568 3.076 0 40 JGAB CCCCn1nc(C)c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1Cl 14093998 XAXYPNKAZGCROF-UHFFFAOYSA-N 458.943 3.057 0 40 JGAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN[C@H](C)c1cccc2ccccc12 14183606 XVYSLOXYXCNAMU-GOSISDBHSA-N 483.590 3.159 0 40 JGAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccc(C2SCCCS2)cc1 16131516 XAUKVXBEWDSZCF-AWEZNQCLSA-N 492.644 3.337 0 40 JGAB CN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1 16187658 XLAPATALPOJKER-UHFFFAOYSA-N 475.920 3.328 0 40 JGAB COc1ccc(-c2noc(COC(=O)c3ccccc3S(=O)(=O)N3CCCCC3)n2)c(OC)c1 17721299 DZHRVAOMSOMZCP-UHFFFAOYSA-N 487.534 3.285 0 40 JGAB COC(=O)c1c(COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)nc2ccccc2c1C 17726513 ZKIKEYXHPATMMK-KRWDZBQOSA-N 488.496 3.462 0 40 JGAB Nc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)sc2nc(-c3ccccc3)ccc12 18198348 INFXUGKYEUJPOG-UHFFFAOYSA-N 452.561 3.165 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19500703 YSWQHCQXQIVKLU-IILZIBOQSA-N 494.544 3.068 0 40 JGAB C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 19891866 ZOZVSBKGLIDLTJ-DCEDVJGZSA-N 490.556 3.133 0 40 JGAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(C(=O)c2ccco2)CC1 24971563 YEKVRAVWVUTJLD-OAHLLOKOSA-N 471.608 3.324 0 40 JGAB O=C(NCc1ccco1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 31652030 UJCBCPNJSMEEPT-UHFFFAOYSA-N 482.558 3.090 0 40 JGAB CC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCN(C)C4)cc1 31811320 UAFFKEBBSSRUAV-UHFFFAOYSA-N 465.579 3.158 0 40 JGAB C[C@H](OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32910075 NYMGBHXXWRULJT-ZDUSSCGKSA-N 482.484 3.364 0 40 JGAB CCCCNC(=O)Cn1c2ccccc2c2ncn(Cc3nc(-c4ccccc4)no3)c(=O)c21 33280899 YWGAFSANWIUARW-UHFFFAOYSA-N 456.506 3.366 0 40 JGAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4ccc(C(=O)O)cc4)c3)C2=O)o1 35362297 OAGKLKLDYALIJC-NDENLUEZSA-N 476.441 3.436 0 40 JGAB CC(C)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c2cnn(C(C)C)c2n1 36378409 NOHVOAXNJAHBMH-UHFFFAOYSA-N 484.626 3.324 0 40 JGAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(Cc2ccccc2)CC1 36579963 BOPNJVUWQSEGFT-OAQYLSRUSA-N 463.534 3.097 0 40 JGAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 37474907 MPWUHRORFIVOPA-FQEVSTJZSA-N 485.503 3.171 0 40 JGAB CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCC(=O)N1CCC[C@@H]1c1cccs1 39983732 GKIBNOVHOABGRV-KBMIEXCESA-N 481.574 3.342 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OC 39986410 FIFYVLHBLSOHNB-FMIVXFBMSA-N 471.623 3.197 0 40 JGAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1ccc(F)cc1 41089521 CMDAJMNKYMQJKN-UHFFFAOYSA-N 451.410 3.353 0 40 JGAB O=C(c1ccc(CS(=O)(=O)N2CCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 44901714 AIPXPWQWDPARCN-RMKNXTFCSA-N 453.608 3.083 0 40 JGAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3cccc(C)c3C)CC2)=C1C(=O)OC 57415729 NQPRHTYCFWDLTM-RUZDIDTESA-N 478.593 3.305 0 40 JGAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204969 AZJDTWRECVAOFS-XMMPIXPASA-N 480.540 3.022 0 40 JGAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2sccc21 67694794 CPSMONMHYRDDJZ-UHFFFAOYSA-N 493.541 3.097 0 40 JGAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(NC(=O)CCN4CCOCC4)c3)C2)cc1 69929010 NUCROVZXEXGPRD-OAQYLSRUSA-N 496.583 3.286 0 40 JGAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cccc(NC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)n1)OC2=O 100868524 LBALLYYZMFFFMB-ZGFBMJKBSA-N 469.538 3.202 0 40 JGAB COC(=O)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077331 DDMTUPXFNJMGRU-XPOUIUQRSA-N 471.509 3.043 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222412664 DRPKMNGMCOEMQU-LJQANCHMSA-N 459.612 3.048 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C)cc2)CC1 222774075 OLOAWJROXKNWHL-UHFFFAOYSA-N 486.590 3.392 0 40 JGAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)c(C)c2)cc1 222808464 CJAFSTQKNFRNNU-UHFFFAOYSA-N 497.573 3.240 0 40 JGAB COc1cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)c(OC)cc1Cl 223233953 UMEPXZVCSNRKMW-AWEZNQCLSA-N 466.987 3.489 0 40 JGAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)ccc1Cl 223389987 KNAAJHHKLINVSZ-GOSISDBHSA-N 454.932 3.319 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224373486 FZTJDTDUPSFALV-JOCHJYFZSA-N 477.602 3.098 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225114435 HPFQNWSJPDKBDU-JOCHJYFZSA-N 477.602 3.234 0 40 JGAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(Oc2ccccc2)cc1 225244988 XEXYYCSWPHPCSH-OAQYLSRUSA-N 468.531 3.201 0 40 JGAB Cc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1 225556079 SUGVQUCMAYVXGG-KRWDZBQOSA-N 474.970 3.416 0 40 JGAB COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 225847731 GRCGAWSNCHTWKT-UHFFFAOYSA-N 452.532 3.385 0 40 JGAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OC 225925395 PNEGKSHKNYQICC-UHFFFAOYSA-N 460.596 3.080 0 40 JGAB CS(=O)(=O)Nc1cc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)ccc1Cl 225970184 MRGRADHSFNHUDU-UHFFFAOYSA-N 451.961 3.019 0 40 JGAB O=C1CCCN1CCC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257218205 DCFYYBMVOVLFJO-UHFFFAOYSA-N 455.599 3.089 0 40 JGAB CC(=O)N1CCCCC[C@H]2[C@@H]1[C@H](c1ccccc1)CN2CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 257297002 RFJDMYNVJBGLQV-OPHFCASCSA-N 461.566 3.054 0 40 JGAB COc1ccc(OC)c(CNC(=O)c2nc([C@H]3CCCN3C(=O)N(C)C)n3ccccc23)c1 306123677 ATRAVMJKJNGSHF-LJQANCHMSA-N 451.527 3.100 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408671642 ZQKIHRFGNWLYJT-RCQCCBJZSA-N 472.541 3.204 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408780072 RIUVBUUFAOKIJF-CVGPFBNFSA-N 496.560 3.345 0 40 JGAB CCCC(=O)NC[C@H]1CCCN(C(=O)c2ccc(C(=O)N3CCC[C@H](CNC(=O)CCC)C3)cc2)C1 522435331 MMSBCTNQUSKNLO-FGZHOGPDSA-N 498.668 3.224 0 40 JGAB CCC(=O)N1CCCN(C)CCCN(C(=O)CC2CCN(C)CC2)Cc2cc(F)c(F)cc21 643581579 WBNQQZDEJKYERS-UHFFFAOYSA-N 464.601 3.494 0 40 JGAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c(F)c1 1561201728 QTTMZRBYSBJNOB-UHFFFAOYSA-N 452.479 3.181 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 631426 AJMRRQGSMAZJOF-LJJBLSSYSA-N 476.554 3.032 0 40 JGAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(OC(F)(F)F)cc1 2093233 MNVNOCJZMRGAPO-VLIAUNLRSA-N 480.395 3.401 0 40 JGAB biogenic COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1OC 3556857 VMDBCMJZYKZLIW-UHFFFAOYSA-N 474.623 3.403 0 40 JGAB COc1ccc2c(C)cc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1 6094772 QKOXCAAHABLGMP-UHFFFAOYSA-N 487.603 3.304 0 40 JGAB COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 8601883 LQGKFCWYHSAMMW-IBGZPJMESA-N 457.476 3.060 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1 8761882 RPIBYCZGMFXNEB-FQEVSTJZSA-N 498.561 3.344 0 40 JGAB O=C1COc2ccc(C(=O)COC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)cc2N1 8824244 IWRFFHBEKCRYQH-HXUWFJFHSA-N 458.470 3.305 0 40 JGAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)CC1 9095456 HRJPMKKCIVVQMJ-UHFFFAOYSA-N 481.574 3.224 0 40 JGAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 9127333 ROWOXZNIKZCTJD-OAQYLSRUSA-N 450.004 3.160 0 40 JGAB COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1 9206954 FKSCXEYFBSTXJU-UHFFFAOYSA-N 459.911 3.451 0 40 JGAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CNc1ccc(Br)c(C)c1 9220520 GUTALCXPXFPCNN-UHFFFAOYSA-N 456.362 3.067 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 9305641 FKNOLFVGWSKMLN-OAHLLOKOSA-N 467.551 3.306 0 40 JGAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)cc1 9650663 NHKHDQZIVMGSPS-UHFFFAOYSA-N 474.564 3.087 0 40 JGAB COc1cccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c1 9779599 YMSSZWXODZBWFH-HXUWFJFHSA-N 466.563 3.048 0 40 JGAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)n1 9789328 ALOHEKOMYFCQRV-UHFFFAOYSA-N 489.609 3.275 0 40 JGAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(Br)cc2)n2nnnc2N3)cc1 10295430 XFOLWICQBAQWAS-QGZVFWFLSA-N 452.272 3.302 0 40 JGAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)c2)cc1 12548715 AOEJLPLWVULBOH-HDICACEKSA-N 475.611 3.114 0 40 JGAB COc1ccc([C@@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1OC 12661144 NCTYGLPITBDCSR-HXKBJWFLSA-N 464.555 3.142 0 40 JGAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)cc1 12765401 QXKPUNWUCARBSA-IECBHUPTSA-N 479.577 3.351 0 40 JGAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1ccccc1F 12799964 YGARAJUFQFAHJU-UHFFFAOYSA-N 478.402 3.289 0 40 JGAB COc1cc2c(c(OC)c1OC)-c1ccc(N3C[C@H](C)O[C@@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 12877022 WTMHRKQOXGBBNU-QYWGDWMGSA-N 482.577 3.477 0 40 JGAB biogenic COc1cc(Br)c(S(=O)(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1OC 12984436 VCDICSRWTBEGHW-UHFFFAOYSA-N 466.357 3.473 0 40 JGAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13072297 MPARDCFCEWMOFB-QEJZJMRPSA-N 489.500 3.300 0 40 JGAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1 14135894 IBUQZSFIFKWWPN-HNNXBMFYSA-N 450.358 3.179 0 40 JGAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14200753 WBVKLGSYQZFFGR-LSDHHAIUSA-N 492.648 3.155 0 40 JGAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O 15970453 XMLKRHTXDCOGTH-XFKRKCOYSA-N 456.546 3.238 0 40 JGAB O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 16014307 YFTAZRQBJNXSFS-UHFFFAOYSA-N 473.570 3.491 0 40 JGAB COc1ccc(-c2noc(Cn3ccn4nc(-c5ccccc5OC)cc4c3=O)n2)cc1OC 16842017 NIBFIRFADMIKGT-UHFFFAOYSA-N 459.462 3.287 0 40 JGAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1cccc(C(F)(F)F)c1 17189753 MGFFLYSBABBRAR-UHFFFAOYSA-N 454.408 3.264 0 40 JGAB COc1cc(Br)c(CC(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1OC 17894751 LAUZRMPATKOISJ-ZDUSSCGKSA-N 494.338 3.201 0 40 JGAB CC(C)n1c(O)c([C@H]2c3cc(Cl)cc(Cl)c3Oc3nc(O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O 18039710 XOMQDKLRNRRVGW-GFCCVEGCSA-N 495.319 3.259 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)OCc3cc(-c4ccccc4)on3)CC2=O)cc1 19125511 MSFRQPXYTFNMHR-IBGZPJMESA-N 497.573 3.468 0 40 JGAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 19800203 PQQBTPDXIOBJKA-CUKVJPMHSA-N 472.649 3.167 0 40 JGAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H](C)C(=O)N1CCC(C)CC1 22091798 WAGPKHGLUSDFHJ-KRWDZBQOSA-N 464.518 3.295 0 40 JGAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1 22271249 OXWGYKMRJAODAJ-XMMPIXPASA-N 468.575 3.300 0 40 JGAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 22700126 QWOACDLACAYRBB-LJQANCHMSA-N 486.512 3.153 0 40 JGAB CNC(=O)c1cccc(CNC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)c1 25564409 JIEDHISLDREGFA-UHFFFAOYSA-N 452.532 3.361 0 40 JGAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N[C@H]1CCOc2ccccc21 27261745 VZIQHCHPNMIDAD-JXFKEZNVSA-N 451.548 3.308 0 40 JGAB O=C(NCc1ccccc1CN1CCCC1=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 31949902 ZGXMSYSPKORLFU-HXUWFJFHSA-N 490.025 3.180 0 40 JGAB Cc1ccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1 32209833 SICGIMXAHQSZKG-LJQANCHMSA-N 451.614 3.050 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32716921 BXWLYPGIKGELIG-LJQANCHMSA-N 460.534 3.272 0 40 JGAB COc1cccc([C@H](CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)N2CCCC2)c1 32907661 IEKPFXHRSQKOEX-QHCPKHFHSA-N 457.596 3.011 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 34871977 WUTRANNKKXDSNZ-UGKGYDQZSA-N 491.679 3.423 0 40 JGAB C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 40155223 MVAHHOJDDRDQNT-MRXNPFEDSA-N 479.606 3.383 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(Cn2ccnc2C)cc1 44939300 XNOLQUQPIAXYEE-UHFFFAOYSA-N 454.552 3.285 0 40 JGAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C1\N=C(c2ccc(OC(F)F)cc2)OC1=O 62588344 XYMHVMPEAJTOHY-IYVNWDGISA-N 471.869 3.150 0 40 JGAB CC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 96113672 ITCQHRIEONFPRW-ROUUACIJSA-N 470.522 3.138 0 40 JGAB biogenic COC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(=O)Nc4c(C)cc(C)cc42)N2CCC[C@H]32)sc(C)c1C 96402879 JPXBQLTVTVRGNQ-SCNJEZMNSA-N 493.585 3.200 0 40 JGAB C[C@@]12N=c3s/c(=C/c4ccccc4)c(=O)n3[C@@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 103088523 IYVPFROPCLXBPX-QELSNIJRSA-N 467.550 3.325 0 40 JGAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Oc1ccc(-c2cnc3ccccc3n2)cc1 103250897 ZSUCWJHXLSEOGC-YFCBIRFHSA-N 451.482 3.255 0 40 JGAB Cc1cccc(CN2C(=O)S/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1 106707000 FPINIGSYILURQT-STZFKDTASA-N 452.532 3.469 0 40 JGAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1OC 113956212 JNYVMSWGTHIDKP-UHFFFAOYSA-N 450.582 3.465 0 40 JGAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2Cl)C1 139086273 WPTLYSMQLBNZMT-WDEREUQCSA-N 450.326 3.378 0 40 JGAB COc1ccc(CCNc2ccc(S(=O)(=O)NCCCOC(C)C)cc2C(=O)O)cc1OC 217646149 LKQTVQNMRBDTRY-UHFFFAOYSA-N 480.583 3.150 0 40 JGAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223732592 DOEWXKPVPDTMCK-GOSISDBHSA-N 475.586 3.068 0 40 JGAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223746751 ZOQIIKBGTYAPPP-FQEVSTJZSA-N 471.623 3.092 0 40 JGAB CCC(=O)N1CCc2cc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)ccc21 223886808 LCARKTIAKXDWTL-UHFFFAOYSA-N 491.367 3.277 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224199019 VDQGZELXTLNZGE-QFIPXVFZSA-N 473.639 3.321 0 40 JGAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)cc1 225210661 OQESODITJUCFTE-DHIUTWEWSA-N 465.579 3.292 0 40 JGAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225221173 AQODPASIAQZERK-RTBURBONSA-N 477.602 3.232 0 40 JGAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225371237 UYERINWTAZYOQD-HSZRJFAPSA-N 489.638 3.103 0 40 JGAB CCN1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 225800894 MNGVEVAZDWOJQP-UHFFFAOYSA-N 452.001 3.091 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(c2ccccc2C)[C@H]4C(=O)NC2CCCCC2)no1 245229860 HODQVFPJMNASCD-SSRPITISSA-N 490.560 3.034 0 40 JGAB CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2CCC(C)(c3cc(N)nc(C)n3)CC2)CC1 257238438 HKZLUPLIWDSEAS-UHFFFAOYSA-N 467.589 3.258 0 40 JGAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 257320257 VVYKAUUMUZNRFS-KJMMEZDOSA-N 477.561 3.317 0 40 JGAB COc1cccc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCOCC3)CC2)c1 257337805 YUMLYIFKHSQDBU-UHFFFAOYSA-N 452.551 3.246 0 40 JGAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 408658783 IWGHVNBKYJHJCX-MSQQIKOBSA-N 472.541 3.204 0 40 JGAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1 408880186 GLKWMWFTWKHWSX-JKALPCAWSA-N 497.960 3.171 0 40 JGAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(CC(=O)NCc3cccc4c3OCO4)CC2)c1 585273584 PSKMJPIRBLBUDQ-XMMPIXPASA-N 460.958 3.289 0 40 JGAB CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccccn2)CC(=O)N1 643556393 JQTRBSWMDYBGEB-IBGZPJMESA-N 487.000 3.311 0 40 JGAB CC1CCN(c2nc(N3CCC(C)CC3)nc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)CC1 1075811 NPOODNNOVKPEGW-RTWAWAEBSA-N 463.630 3.130 0 40 JGAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(OC)cc1 1470248 MCZYSFGGMBLOLD-RNHBDSLOSA-N 478.570 3.206 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 4388880 BJQJODGKNXCQAI-DENIHFKCSA-N 498.559 3.044 0 40 JGAB COc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6135722 ILBHJPGMQLFNNI-UHFFFAOYSA-N 482.606 3.459 0 40 JGAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6601068 DIYJMKWYHIXMFH-GOSISDBHSA-N 485.566 3.119 0 40 JGAB CCN1c2nc3ccccn3c(=O)c2C[C@@]2(C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)[C@@H]1C 8771601 JPBXXTVOAJVXEF-LFPIHBKWSA-N 479.924 3.224 0 40 JGAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1 8880704 OTNXWEZVKZLGKO-FGZHOGPDSA-N 476.533 3.012 0 40 JGAB COc1ccc(CNC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OC 8880742 HITOZWFRDIIKCK-UHFFFAOYSA-N 474.941 3.069 0 40 JGAB Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1S(N)(=O)=O 8920540 UMHWIKSYEWLWBQ-IBGZPJMESA-N 482.587 3.165 0 40 JGAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)C(C)C)c1 9128871 BNJBQOMPOVNYPA-QHCPKHFHSA-N 454.523 3.129 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)NCCc1ccc(Cl)cc1)c(=O)n2Cc1ccccc1 9129070 XOGPRGGWVIHKLM-UHFFFAOYSA-N 493.995 3.076 0 40 JGAB O=C(CNc1ccccc1N1CCCC1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9220356 NMELSZVKBCLFSB-UHFFFAOYSA-N 456.568 3.039 0 40 JGAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccco1)Nc1ccc(Br)cc1 9405225 ADJQGPSXBXYNFA-UHFFFAOYSA-N 472.324 3.321 0 40 JGAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9592346 NGOSAASPDQGKDL-VWLOTQADSA-N 476.558 3.232 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(Cl)c1Cl 9664522 OZEZPPHXHCBNCS-UHFFFAOYSA-N 487.361 3.118 0 40 JGAB C[C@H](OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9882244 UDADILNYYYTZJF-CUZVAXRPSA-N 467.519 3.413 0 40 JGAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)o2)cc1 10220710 ZBQMJCMVVNAZRI-UHFFFAOYSA-N 468.491 3.411 0 40 JGAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 10229453 XZBPURZYNNUSCF-CYBMUJFWSA-N 478.475 3.254 0 40 JGAB COC(=O)c1cc(NC(=O)COC(=O)c2cc(Br)ccc2Cl)cc(C(=O)OC)c1 11481464 NEJDHPZEQQNQSD-UHFFFAOYSA-N 484.686 3.471 0 40 JGAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1 12478619 PUYQHBHXXOMITI-DENIHFKCSA-N 496.637 3.374 0 40 JGAB Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12481558 AVPLKVSERCUXRN-RLWLMLJZSA-N 487.560 3.398 0 40 JGAB CCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 12552982 KOTGQNYXSVIKCR-UHFFFAOYSA-N 471.623 3.142 0 40 JGAB Cc1cccc(N(C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1C 12708820 OCOLSOYEVWQCKI-FFZYEISDSA-N 489.613 3.466 0 40 JGAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12750134 BVXWWVKROZPXCL-DQEYMECFSA-N 475.520 3.490 0 40 JGAB CCOc1cc2c(cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(OC)cc3)C1)O[C@@H](C)C2 12767633 MYZOYXPYCSFKEI-DLBZAZTESA-N 474.579 3.457 0 40 JGAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(I)cc3)ccc21 12790239 DJUOITNGKHIJLX-UHFFFAOYSA-N 456.305 3.256 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)cc1 12880683 HNTGDBZOGRTGNG-UHFFFAOYSA-N 478.014 3.116 0 40 JGAB O=C(NCCOc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12881417 KOIYDJATWVAXTC-UHFFFAOYSA-N 476.357 3.227 0 40 JGAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N(Cc1ccc2c(c1)OCO2)C1CCCC1 13041740 QDZRYKGKINZBOP-UHFFFAOYSA-N 490.553 3.160 0 40 JGAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c1C 13056078 ZNYRQDHTLXWLGC-UHFFFAOYSA-N 470.639 3.065 0 40 JGAB COc1cccc(OCc2nnc(SCC(=O)NCC34CC5CC(CC(C5)C3)C4)n2N)c1 13149573 NWLHWBURVDQVEZ-UHFFFAOYSA-N 457.600 3.004 0 40 JGAB CCN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 13523934 NRPCAWKSQMOVQF-LJQANCHMSA-N 468.604 3.333 0 40 JGAB CC(C)N1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCc2ccccc2)C1=O 13729333 JTRYDHUKYDZRIC-UHFFFAOYSA-N 457.552 3.227 0 40 JGAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14228556 SWMZYHATGDXRCA-NRFANRHFSA-N 483.615 3.039 0 40 JGAB COc1ccc(CC(=O)N[C@@H]2CCSc3ccc(Cl)cc32)cc1S(=O)(=O)N1CCOCC1 14244106 SNLJQLCBDQMXDB-GOSISDBHSA-N 497.038 3.265 0 40 JGAB CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 15301428 VQOARVAVSDIBGK-UHFFFAOYSA-N 456.615 3.476 0 40 JGAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 15390999 FONXQBCKCNIMML-QGZVFWFLSA-N 450.944 3.318 0 40 JGAB CCn1c(=S)n(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c2ccccc21 19077794 BXAIWCFQCBCMOC-UHFFFAOYSA-N 474.637 3.161 0 40 JGAB COc1ccc2cc(CN(Cc3cccs3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19825542 PYSNZFMOBWILIY-UHFFFAOYSA-N 486.663 3.197 0 40 JGAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)cc1 20097795 SCYNCXCUROCQJR-UMSFTDKQSA-N 483.634 3.473 0 40 JGAB COc1cc(NC(=O)COc2cc(C)nc(N3CCN(c4ccccc4)CC3)n2)cc(OC)c1 21360922 WQQHUPUFMKFVGZ-UHFFFAOYSA-N 463.538 3.146 0 40 JGAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(O)nc3c(-c4ccccc4F)nnn3c2c1 21867369 ZDPPOOSUGNRFGK-UHFFFAOYSA-N 457.421 3.448 0 40 JGAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)c(C)c1 22010499 QBLUUMTXXQERNU-LJQANCHMSA-N 481.626 3.190 0 40 JGAB COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1 22247080 PXUJNLHKSOXGIA-HSZRJFAPSA-N 497.592 3.073 0 40 JGAB COc1ccccc1[C@H]1c2c(oc3ccc(Cl)cc3c2=O)C(=O)N1CCN1CCOCC1 22610847 BZMMPSPUFCSZSD-NRFANRHFSA-N 454.910 3.332 0 40 JGAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(Cc2ccsc2)CC1 23866845 AMCRTUZQKITHHR-UHFFFAOYSA-N 487.691 3.372 0 40 JGAB COc1ccc(Cl)cc1COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C 24068765 JIBMZIGPWUGSHD-FQEVSTJZSA-N 469.943 3.166 0 40 JGAB COc1ccc(CN2CCN(C(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)CC2)cc1 24118973 JNJRHTFRFZERFH-UHFFFAOYSA-N 452.942 3.161 0 40 JGAB C[C@H](Nc1ccccc1N1CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 24831676 WCFVZAMDTKSAJK-IBGZPJMESA-N 472.611 3.137 0 40 JGAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1 30538103 SMXDDEMQTCMBHI-QHCPKHFHSA-N 465.623 3.225 0 40 JGAB O=C(O)[C@@H](c1c[nH]c2cc(Cl)ccc12)N1CCN(c2ncc(Br)cn2)CC1 32100720 MJSKHMYGSITTBU-MRXNPFEDSA-N 450.724 3.322 0 40 JGAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)C1=O 32667957 CBVWWXUUPFYBDV-SANMLTNESA-N 462.550 3.241 0 40 JGAB CC[C@@H](C)NC(=O)Cn1c2ccccc2c2ncn(Cc3nc(-c4ccccc4)no3)c(=O)c21 33280892 SIAOBUSSRISHQN-MRXNPFEDSA-N 456.506 3.364 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325576 CDPPVXDPUHMSQI-QHCPKHFHSA-N 478.618 3.489 0 40 JGAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)C2=O)cc1 33462950 LZLQTRLKFQIALK-HJQKAEDSSA-N 477.633 3.015 0 40 JGAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)N1CCN(c2ccc(F)cc2)CC1 35425185 DLBZHPGOTVYYEV-UHFFFAOYSA-N 498.518 3.324 0 40 JGAB Cc1cccc(C)c1NC(=O)COc1ccc(Br)cc1[C@@H]1CC(=O)N=C2NC=NN21 38261713 GDJSGRZMLDKUAF-INIZCTEOSA-N 470.327 3.259 0 40 JGAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCc3cccc(C(N)=O)c3)c2)cc1 58264319 DGRFRCVGTKMUNM-UHFFFAOYSA-N 451.548 3.176 0 40 JGAB C[C@H](CCc1ccccc1)NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 67219277 KWHBPEWFNLOAIK-QGZVFWFLSA-N 486.507 3.490 0 40 JGAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(C)c(=O)c2c1c(-c1ccccc1)cn2C 67235426 PKIGPZWYPGDPFB-UHFFFAOYSA-N 452.898 3.006 0 40 JGAB NS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2Cl)ccc1Cl 96171183 CUWQFGCQVZLCRJ-UHFFFAOYSA-N 471.103 3.498 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccccc4Cl)[C@H]23)cc1 100204918 PXHFZQJWXPSKCD-YMLZRJAISA-N 450.878 3.440 0 40 JGAB Cc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccccc4F)[C@H]4C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)cc1 100431509 ALTVGHAJKGIILS-KPPZHTEDSA-N 491.563 3.338 0 40 JGAB CN1C(=O)N(C)C(=O)C2(Cc3cc4cc5c(cc4nc3N3[C@H]4CC(C)(C)C[C@@](C)(C4)[C@H]32)OCO5)C1=O 100788468 SGCBAMJSWCCIHN-ZUTJGWLVSA-N 490.560 3.330 0 40 JGAB biogenic Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)c1 143116188 XXANIGHQYSQEKB-AWEZNQCLSA-N 453.524 3.044 0 40 JGAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222906903 ITUMZKGISNNGFF-GOSISDBHSA-N 480.030 3.276 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223505098 VHEQVQIGTOWLFM-IBGZPJMESA-N 479.577 3.405 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223827734 CKDHBQIGDCTIBV-IBGZPJMESA-N 477.602 3.234 0 40 JGAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc(Br)cc1 224678624 DAUXFVAEHJKYIV-UHFFFAOYSA-N 457.365 3.493 0 40 JGAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1 225061643 ITNWBRDYVLYESW-KRWDZBQOSA-N 463.581 3.182 0 40 JGAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2)cc1 225246276 AKQRDAIVZAXNCK-OAQYLSRUSA-N 482.558 3.237 0 40 JGAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225581112 BEBDRCBODHFGSS-MRXNPFEDSA-N 483.993 3.187 0 40 JGAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(c2cccc(Cl)c2C)[C@H]4C(=O)NC(C)(C)C)no1 245230444 RTYQQKXUIGVFPC-BKQZECIASA-N 498.967 3.153 0 40 JGAB Cc1nc(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cs1 257249842 JJZCXSSRGHXHIB-UWJYYQICSA-N 478.014 3.192 0 40 JGAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1)N1CCOCC1 257344173 ZWAYBBUUFDLNDK-XMMPIXPASA-N 494.560 3.064 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408657991 KLRAEJWHQAFXFW-VFNZAUBDSA-N 498.576 3.181 0 40 JGAB Cc1c(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc(Br)c1Cl 408658755 IQADSRIYYRSRTD-BMEPFDOTSA-N 497.773 3.314 0 40 JGAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccccc1 409055070 IDEWLUQPDLOJHR-OQLLNIDSSA-N 464.259 3.449 0 40 JGAB Cc1cc(NC(=O)C2CCN(c3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)no1 521330284 QUQQQCXAEDUFGI-UHFFFAOYSA-N 482.850 3.451 0 40 JGAB Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 524735393 ZRQHNVPFUYTDIR-FQEVSTJZSA-N 450.491 3.076 0 40 JGAB CC(=O)N1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@](O)(COc2ccc(C)cc2)C1 585274830 OZZXUBOIAWQMRE-MUUNZHRXSA-N 492.620 3.135 0 40 JGAB CCN1CCC[C@@H]1CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2 643570735 JOEFMUUGZIEUMQ-JOCHJYFZSA-N 472.674 3.428 0 40 JGAB C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C[C@@H](C)O1 630996 FSVZPWKXBXPVMH-HUUCEWRRSA-N 456.486 3.433 0 40 JGAB Cc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 665544 CAEMOTCCHMTESH-UHFFFAOYSA-N 470.522 3.417 0 40 JGAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccccc1F)OCCO3 919456 VGKZDBAXPPASBF-UHFFFAOYSA-N 481.505 3.225 0 40 JGAB COc1cc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)ccc1O 1246284 NEGISBZIWNYBCL-IPRDPGLQSA-N 450.528 3.124 0 40 JGAB COc1cc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)cc(OC)c1OC 2216803 KKLFTNXSOULQNA-GOSISDBHSA-N 490.306 3.119 0 40 JGAB COCCNC(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1 3410408 SMLOMBDCRNZXOP-UHFFFAOYSA-N 492.189 3.389 0 40 JGAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)NCc1ccco1 3551574 JLFNNYMNIBHCHZ-UHFFFAOYSA-N 493.335 3.316 0 40 JGAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccccc1 8605167 FVIBREGHUDRVJH-UHFFFAOYSA-N 462.524 3.186 0 40 JGAB Cc1ccc(-c2csc3ncn(CC(=O)N(CC(C)C)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1C 8943245 PIGCXURLRMDXOI-LJQANCHMSA-N 487.647 3.414 0 40 JGAB CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(-c3nccs3)c1C)c(=O)n2Cc1ccccc1 9126673 DKZLBGIGPWXRIT-UHFFFAOYSA-N 488.573 3.175 0 40 JGAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cnc(C)cn2)c1 9138727 CRTFCBRNAMWVLY-UHFFFAOYSA-N 488.953 3.449 0 40 JGAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1ccccc1NCCO 9162914 KDJIBDYHYSVVMT-UHFFFAOYSA-N 458.492 3.385 0 40 JGAB Cc1c(CCC(=O)N(CCO)CCO)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9303981 MHHYHNRGJYYXJR-UHFFFAOYSA-N 453.466 3.400 0 40 JGAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCCO5)C3=O)c2C)no1 9366534 XROAWCFVOUMXCA-VWLOTQADSA-N 478.505 3.202 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)ccc1C 9440962 LDQQYQDWFBTSQC-UHFFFAOYSA-N 487.603 3.326 0 40 JGAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9464095 KVBWNTPQGJOPFK-FARCUNLSSA-N 480.945 3.187 0 40 JGAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(F)c(Cl)c1 9665047 QTYNHJWDMVJAIT-UHFFFAOYSA-N 454.907 3.449 0 40 JGAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)n2)cc1 9844771 UEXMGJSPSWBRJX-UHFFFAOYSA-N 485.459 3.445 0 40 JGAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)NC2CCCCCC2)n1-c1ccccc1 9878486 RXMAOUNDOZIRQM-UHFFFAOYSA-N 455.544 3.207 0 40 JGAB C[C@H](Sc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)C(=O)N1CCC(Cc2ccccc2)CC1 11768733 JGWKCZYVGSWEDP-REWPJTCUSA-N 499.681 3.256 0 40 JGAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)c1C 11914991 HVSQSRROHLOPPF-HNNXBMFYSA-N 456.358 3.254 0 40 JGAB CSc1nn(CC(=O)Nc2ccccc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415303 NAOYANRJSIVQJS-UHFFFAOYSA-N 450.480 3.272 0 40 JGAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 12497845 NZMSDFCXJRXTFS-FBROZUCGSA-N 486.565 3.339 0 40 JGAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12535846 NMIWQUWTRJDUGR-UHFFFAOYSA-N 483.352 3.465 0 40 JGAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)CC2)cc1 12556442 RHNNMGWEQKYBLG-UHFFFAOYSA-N 455.002 3.009 0 40 JGAB Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nc3ccccc3c2=O)nc1 12557953 XUZICAPSCUIMGM-UHFFFAOYSA-N 478.555 3.026 0 40 JGAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(OC(F)(F)F)cc1 12593312 BIBBPGXLFGSVCB-UHFFFAOYSA-N 499.511 3.459 0 40 JGAB Cc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1 12638682 MCWWULKBWAPLBP-UHFFFAOYSA-N 470.489 3.311 0 40 JGAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 12792390 VMIXRUCTDGEQTJ-UHFFFAOYSA-N 480.999 3.447 0 40 JGAB COC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 12799907 HMBBBNGDNFXJKR-UHFFFAOYSA-N 466.943 3.319 0 40 JGAB CCOC(=O)N1CCN(C(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)CC1 12898160 UXIDBAAXTHMEDK-UHFFFAOYSA-N 472.538 3.057 0 40 JGAB biogenic CCc1cccc(N2C[C@H](C(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3OC)CC2=O)c1 12922356 JWTLJXTZCNTQIF-GOSISDBHSA-N 473.595 3.280 0 40 JGAB COc1ccc([C@H](CNC(=O)[C@H](C)Oc2ccc(Br)cc2)N2CCOCC2)cc1 13009965 GYQDJQOVOLYZMO-KKSFZXQISA-N 463.372 3.415 0 40 JGAB CCc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccccc2C)NC(C)=O)CC1 13084894 SYJNRXWSZOWUBE-DEOSSOPVSA-N 450.583 3.417 0 40 JGAB Cc1c(-n2c(SCC(=O)N3CCCCC3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 13134594 SLMZWCFEJFBHOC-UHFFFAOYSA-N 489.601 3.288 0 40 JGAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508257 SNIDLXDLIWOLEG-VWLOTQADSA-N 491.523 3.116 0 40 JGAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13508695 UFOQTMLWAFLFBI-XMMPIXPASA-N 461.497 3.108 0 40 JGAB O=C1N[C@H]2CCCC[C@@H]2N(C(=O)Nc2ccccc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 13576933 ZPUUSPIZIKIGNT-KMDXXIMOSA-N 475.593 3.069 0 40 JGAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 13671915 WDTRCJNYIPJPPB-UHFFFAOYSA-N 466.943 3.098 0 40 JGAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 13857002 AVHHHUWGVZZICO-JWJNRCNHSA-N 458.514 3.489 0 40 JGAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 14092860 MOVXFXWVIPKNJQ-XMMPIXPASA-N 488.491 3.176 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 14241516 CYISMECMQUMYMM-UHFFFAOYSA-N 495.557 3.036 0 40 JGAB CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 15954211 LCQCXBNKKAGCCX-HMTCLSAISA-N 484.593 3.091 0 40 JGAB biogenic CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)ccc1F 16752491 PLHCOMJZOINIPB-HNNXBMFYSA-N 490.553 3.193 0 40 JGAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 19931090 HBAIRMPTVVIURR-XMSQKQJNSA-N 468.575 3.471 0 40 JGAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 20150753 GKCOZSDBJLATDI-GYKHTSFTSA-N 498.535 3.285 0 40 JGAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(Cl)c(Cl)c1 20494722 UCVIUZUYLXUZMY-UHFFFAOYSA-N 453.351 3.262 0 40 JGAB CCOc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCCC1 21437648 PXNDCYIUXFSSQL-OAQYLSRUSA-N 489.594 3.084 0 40 JGAB CCn1c(COC(=O)c2cc(Cl)c3c(c2)OCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 22214308 QAVOYJPBDZPSHY-UHFFFAOYSA-N 479.942 3.088 0 40 JGAB C[C@H](NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccc2c(c1)OCO2 22357577 CMOUJXKDGGPAEB-INIZCTEOSA-N 466.563 3.160 0 40 JGAB COc1cn(CC(=O)Nc2ccccc2C)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 22698706 AWSHWCUWRYRMPI-UHFFFAOYSA-N 464.541 3.265 0 40 JGAB CSc1nc2nc(C)c(CC(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c(C)n2n1 22700171 WCIWEGHRGVWMEX-UHFFFAOYSA-N 479.532 3.158 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 23957195 WTRHTIGTVXJSML-UHFFFAOYSA-N 484.647 3.429 0 40 JGAB COc1ccc(-c2cc3ncn(C[C@@H](O)COCc4ccc5c(c4)OCO5)c(=O)c3s2)cc1 25308199 RXJSXUGNCUYHHW-QGZVFWFLSA-N 466.515 3.440 0 40 JGAB COc1cc(/C=c2/sc3nc(=O)c(Cc4ccccc4Cl)c(C)n3c2=O)ccc1OC(C)=O 27022586 YGZWEPSBBFVOEF-SRZZPIQSSA-N 482.945 3.150 0 40 JGAB O=C(CN1CCN(C(=O)Cn2c(SC(F)F)nc3ccccc32)CC1)Nc1ccccc1 27128865 LBXSUWOUNRHLHE-UHFFFAOYSA-N 459.522 3.134 0 40 JGAB CCOC(=O)c1cnn(-c2ccc(C(=O)NC3CCN(C4CC4)CC3)cc2)c1C(F)(F)F 30688101 WOQRCBAARJYXIU-UHFFFAOYSA-N 450.461 3.424 0 40 JGAB Cc1nc2c3ccccc3nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2n1 32871496 URPKRABLXHKEED-UHFFFAOYSA-N 459.535 3.115 0 40 JGAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1)OCO3 34847936 QDVCBNITTFDUNS-UHFFFAOYSA-N 484.940 3.487 0 40 JGAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 35414305 FHOKKIQSBHQULA-UHFFFAOYSA-N 496.564 3.023 0 40 JGAB O=C(c1cc2nccc(-c3ccc4ccccc4c3)n2n1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 36613017 LHHAPOCZUKKORZ-QHCPKHFHSA-N 455.518 3.013 0 40 JGAB Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 44880212 HIMGFFOUIHVREK-UHFFFAOYSA-N 470.570 3.178 0 40 JGAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1 67695026 UDCXJJRSYDVORX-UHFFFAOYSA-N 477.542 3.315 0 40 JGAB COC(=O)c1nc(NC(=O)c2nn(C)c(=O)c3ccccc23)sc1-c1ccccc1OC 72404402 PRIQALIYCZOGCQ-UHFFFAOYSA-N 450.476 3.105 0 40 JGAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 84506033 JPRLRJIQWFJIQD-ZJOUEHCJSA-N 492.598 3.291 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C)cc3)C2=O)cc(OC)c1OC 96544316 XTGOXOCPZMZDSE-CPNJWEJPSA-N 456.520 3.487 0 40 JGAB CC(C)[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100537540 RCJCAVHTCVWBRN-ZENYQMPMSA-N 460.324 3.007 0 40 JGAB C[C@@H](OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 100746593 ODSGXGCRTGDBAH-URPWWKMFSA-N 469.537 3.465 0 40 JGAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CC1 100773270 CVOFDPZGYMOTGP-FQBWVUSXSA-N 469.623 3.074 0 40 JGAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CCCCCC1 101474235 KNLJTDHQSWBAAW-XJUOHMSHSA-N 477.671 3.315 0 40 JGAB COc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(OC)c(OC)c4)cnn32)c1 102820780 PXYRHSXYPURMKR-GOSISDBHSA-N 480.477 3.153 0 40 JGAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 138704312 FGDBQVDCKSFWBU-HNNXBMFYSA-N 489.322 3.079 0 40 JGAB O=C(CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O)N1CCOCC1 214293012 XNZKJZZXZJPLAF-LTGZKZEYSA-N 468.531 3.040 0 40 JGAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222484332 SSPOCMPLUMDLNG-OAQYLSRUSA-N 473.639 3.321 0 40 JGAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(F)c(F)c1 222891579 ZIOLUWHHFMBRKO-KRWDZBQOSA-N 495.548 3.059 0 40 JGAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(F)c(Cl)c1 223070536 CNMJMTVWVYJRTK-UHFFFAOYSA-N 454.951 3.110 0 40 JGAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1I 223255746 OKIQJIPFWKKCQH-IRXDYDNUSA-N 469.396 3.165 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224194594 BXZVMBDTXRUFNS-JOCHJYFZSA-N 459.612 3.013 0 40 JGAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224282915 AKMHXJPPIVOPJV-NRFANRHFSA-N 496.029 3.058 0 40 JGAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225448195 QCQGYFMNAAAEOO-PMACEKPBSA-N 463.578 3.437 0 40 JGAB CN1CCC(Oc2ccc(NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)cc2)CC1 225765092 KAILDDUYDUPSKX-UHFFFAOYSA-N 455.580 3.260 0 40 JGAB Cc1nc2cc(NC(=O)CN3CCN(Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccc2n1C 257265729 MAAWOBHWPGAXOW-HSZRJFAPSA-N 483.620 3.287 0 40 JGAB COc1cccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257308183 TVSYDELSQDXFBH-AREMUKBSSA-N 452.551 3.246 0 40 JGAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(S(=O)(=O)c1cn(C)nc1C)[C@H]2Cc1ccccc1 257308329 TWIUOGAVXWICLI-SSXAXAPESA-N 470.639 3.282 0 40 JGAB CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260574392 XGNCMQIXJKXRTP-HXUWFJFHSA-N 489.638 3.103 0 40 JGAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260860710 RKIPXTAIQIZVMH-LJQANCHMSA-N 496.029 3.058 0 40 JGAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1Cl 408636063 KVGDVUDOGOJVRJ-UHFFFAOYSA-N 470.975 3.461 0 40 JGAB O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC[C@@H]1CCCO1 408662322 RHKUECVPEKLTEI-RZJQZBBASA-N 499.394 3.265 0 40 JGAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)c1 408681107 FCGZMOFEMCMYNQ-UHFFFAOYSA-N 450.476 3.059 0 40 JGAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1C(=O)N1CCOCC1 408693555 ZUSZRXIHAMBYMK-UHFFFAOYSA-N 489.775 3.384 0 40 JGAB COCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 409133234 NCPHAHLTLGIBDZ-IZZDOVSWSA-N 495.145 3.358 0 40 JGAB CN(C)c1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 409289284 FPTRXFGIHZELHL-VXKWHMMOSA-N 458.470 3.077 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)c2)c1 513251270 OTODXCCRECPCQT-UHFFFAOYSA-N 493.585 3.408 0 40 JGAB CCc1nccn1CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OC 585271573 IONIBEIYSCIBLY-HHHXNRCGSA-N 499.583 3.315 0 40 JGAB CN(C)CCOc1cccc(CN2CCOC[C@](O)(COc3ccc(F)c(Cl)c3)C2)c1 585281993 DWGBKYPVVUCFGI-QHCPKHFHSA-N 452.954 3.062 0 40 JGAB C[C@H](Cn1cncn1)NC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 620195065 DBTMKPDORQIMBE-GFCCVEGCSA-N 454.339 3.204 0 40 JGAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1Cl 2621720 AOKNFVCKXJPIBS-UHFFFAOYSA-N 456.395 3.417 0 40 JGAB CN(CC(=O)OCC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Cl)cc1 2636347 CHJKEHVLKFXXOJ-UHFFFAOYSA-N 465.742 3.449 0 40 JGAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1 3477721 UYPJVXJPAKHZII-UHFFFAOYSA-N 454.504 3.316 0 40 JGAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)cc1 8973629 LCLWOHZYCUQZEC-UHFFFAOYSA-N 479.518 3.199 0 40 JGAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 9095830 RVROHGQACWXBMJ-UHFFFAOYSA-N 453.524 3.217 0 40 JGAB COc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)cc1 9134554 VQHFKYRWPWOQLY-VGSWGCGISA-N 491.585 3.015 0 40 JGAB CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9210273 VYZIEMVDNQRQFA-OAQYLSRUSA-N 497.555 3.010 0 40 JGAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2nc(-c3cccs3)cs2)c1 9349332 LMWYCCGEDMOKJH-UHFFFAOYSA-N 478.621 3.211 0 40 JGAB CC(C)CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 9519047 PEVUJGZPKPARED-AWEZNQCLSA-N 460.376 3.493 0 40 JGAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9578882 ZCHNJCDTQTVRHY-HXUWFJFHSA-N 488.610 3.105 0 40 JGAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1cnn(Cc2ccccc2)c1 9580571 UZJMUIVUCQWERF-FQEVSTJZSA-N 481.622 3.175 0 40 JGAB CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 9667904 HLIFHKPSHOIUNR-QHCPKHFHSA-N 451.548 3.482 0 40 JGAB CCOC(=O)C1=C(COC(=O)c2cncn2-c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccccc1 9835698 ZDCVKWUUFLZLNF-OAQYLSRUSA-N 464.453 3.040 0 40 JGAB CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)cc1 12494866 VLDLFXJOLGUMAY-UHFFFAOYSA-N 456.296 3.488 0 40 JGAB 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O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 13109641 GSBYTMGRZWHBJN-HXUWFJFHSA-N 469.969 3.265 0 40 JGAB COc1cc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc(OC)c1OC 13691502 LOLQUMUDNZWBOL-UHFFFAOYSA-N 498.532 3.076 0 40 JGAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2C)[C@@H]2CCS(=O)(=O)C2)cc1OC 13750661 SEOUBVPKIWTHFZ-GOSISDBHSA-N 467.971 3.260 0 40 JGAB O=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1CCc1c[nH]c2ccc(F)cc12 13944824 CVVGNKVUZILZNZ-SFHVURJKSA-N 452.505 3.186 0 40 JGAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14245019 CWDQNBYHLLOIEB-GOSISDBHSA-N 480.011 3.199 0 40 JGAB CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(Br)cc1Cl)N1C(=O)c2ccccc2C1=O 15608034 WPQBZMWJHKAGQE-MRXNPFEDSA-N 499.770 3.141 0 40 JGAB O=S(=O)(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1 15987589 RSADNWJTDKSESK-UHFFFAOYSA-N 484.969 3.197 0 40 JGAB COc1ccccc1NS(=O)(=O)CCCCCCS(=O)(=O)Nc1ccccc1OC 16248145 CZFDLDXGBBZAED-UHFFFAOYSA-N 456.586 3.448 0 40 JGAB 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JGAB CCc1ccccc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccc(OC)cc2)n1CC 33615912 NSVJKPYFQZHDSD-FQEVSTJZSA-N 483.594 3.063 0 40 JGAB O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2O)c(=O)[nH]1 35643735 SERBFLXSXXCIFH-KYPHJKQUSA-N 470.525 3.194 0 40 JGAB in-vitro Cc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)c(Br)c1 35843283 IUUJFQRVSJGNKF-MTXNFPGFSA-N 480.362 3.497 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N1CCC[C@H]1c1cccs1 36437928 PAHWKSAFUZYTQW-GBXCKJPGSA-N 463.607 3.387 0 40 JGAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1 58281425 XUTDKUCKGZHGLR-NRFANRHFSA-N 456.974 3.435 0 40 JGAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 62291418 KGIUAZGMGJCDRJ-IBGZPJMESA-N 479.602 3.352 0 40 JGAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccc2c(c1)OCO2 67218998 FDFIMLAOVLYLSW-UHFFFAOYSA-N 490.863 3.234 0 40 JGAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(Cl)c3)NC(=O)N2)CC1 67689644 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CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1 9934045 VBKCCPCWHLEVBR-OAQYLSRUSA-N 455.511 3.296 0 40 JGAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)c1C 9949013 YZYLVWALONMKGN-OWJWWREXSA-N 455.511 3.245 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(Cl)cc1Cl 9963719 JGUBEVLWVGMOAW-UHFFFAOYSA-N 459.351 3.340 0 40 JGAB CCc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300563 BWJSQVZVHDILNG-UHFFFAOYSA-N 453.564 3.473 0 40 JGAB COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10371569 LPLHCZBUXZIGHW-INIZCTEOSA-N 482.002 3.208 0 40 JGAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1 10374321 BWSHBSVVAXRCGN-UHFFFAOYSA-N 470.570 3.385 0 40 JGAB C[C@H](OC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 11722491 ITGDVNVTMWFQRO-SBGPLZRASA-N 461.967 3.458 0 40 JGAB CC1CCN(c2ccc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 12510499 OIORBWYUWSBISS-GOSISDBHSA-N 473.595 3.390 0 40 JGAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 12642488 STAQSTNETLJUBM-FQEVSTJZSA-N 475.592 3.311 0 40 JGAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12734839 IHAZFEFXOFCCSL-UHFFFAOYSA-N 461.490 3.086 0 40 JGAB C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12857679 KPAKNNGAQGSONR-CABCVRRESA-N 490.626 3.316 0 40 JGAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCCN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1 12862936 GIAKHZAFZYSZOT-MRXNPFEDSA-N 489.557 3.382 0 40 JGAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cn2cccnc2=S)CC1 12882131 IOCGOLXVRWSTMJ-UHFFFAOYSA-N 452.911 3.249 0 40 JGAB CCOc1ccc([C@H](C)NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 12937661 NYPAPDXEKVRWFZ-ZDUSSCGKSA-N 452.338 3.116 0 40 JGAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 13118070 IXXKROITOONXBB-UHFFFAOYSA-N 480.011 3.431 0 40 JGAB O=C(CN(Cc1ccc(F)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13164910 WFRFOAPEEAFDOE-UHFFFAOYSA-N 472.007 3.038 0 40 JGAB O=C(NCC(=O)N(Cc1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507235 XJSNKIMGJKLQPB-DEOSSOPVSA-N 478.524 3.372 0 40 JGAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13508554 JTAGTLPBULRZTF-QHCPKHFHSA-N 465.485 3.009 0 40 JGAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1 13845053 SKRJFCVNKRZTRB-QGZVFWFLSA-N 479.606 3.315 0 40 JGAB O=C(c1cccc(Br)c1)[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1ccccc1=O 13880096 WZLDYZNXPQSTGA-QHCPKHFHSA-N 494.389 3.379 0 40 JGAB CC[C@@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15743891 XUAQYDRTLORCMX-LJQANCHMSA-N 456.486 3.396 0 40 JGAB Cn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNCc4ccc5c(c4)OCO5)cc3)ccc21 16363937 RQAUZADSPOQGJK-QHCPKHFHSA-N 461.518 3.008 0 40 JGAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 20450631 PCYDNBXRDODIHH-IBGZPJMESA-N 468.959 3.166 0 40 JGAB C[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22342778 CGSNEHNNGQWCBP-LBPRGKRZSA-N 479.407 3.040 0 40 JGAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C[C@H](C)O1 22433608 ZNBMXTGOGLXUEG-PMACEKPBSA-N 487.666 3.245 0 40 JGAB CN(C)C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 24767791 ZNDJYOBRPMVQSN-FCHUYYIVSA-N 493.633 3.142 0 40 JGAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(S(C)(=O)=O)cc1 25154893 GJHKESWBUNIKBN-RDJZCZTQSA-N 485.027 3.022 0 40 JGAB CCOC(=O)c1c(Nc2nnc(SCc3ccc(OC)cc3)n(N)c2=O)sc(C(C)=O)c1C 28535202 KMJBUIBVRLASNB-UHFFFAOYSA-N 489.579 3.146 0 40 JGAB CCCCn1c(SCC(=O)Nc2nnc(C(C)C)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 32320883 ZWGGHDDTIDQURK-UHFFFAOYSA-N 480.616 3.324 0 40 JGAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 32856151 OFCIORYFDMRUBK-UHFFFAOYSA-N 464.469 3.242 0 40 JGAB O=C(/C=C/c1ccc(Br)o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 34897354 WOBMIPYLMKDNLR-ZZXKWVIFSA-N 475.748 3.368 0 40 JGAB CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)ccc2c1=O 40146490 WACKCFMGIKAUKK-UHFFFAOYSA-N 458.474 3.223 0 40 JGAB COc1cc(NC(=O)C(=O)NCc2c(OC)ccc3ccccc23)ccc1N1CCCCS1(=O)=O 40266399 TUJYBQQSHBFBIX-UHFFFAOYSA-N 497.573 3.042 0 40 JGAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1 46047665 YZXRFPZDQLXAAK-CQSZACIVSA-N 451.508 3.017 0 40 JGAB COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415098 IVSXETRTJYZNQM-OAQYLSRUSA-N 458.921 3.082 0 40 JGAB Cn1c(=O)c(C(=O)CN(Cc2ccccc2)Cc2ccccc2)c(N)n(Cc2ccccc2)c1=O 57439324 PSKSXCHEYURAQU-UHFFFAOYSA-N 468.557 3.063 0 40 JGAB CC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641097 RUBVBXBPXCXEKW-OAQYLSRUSA-N 468.583 3.385 0 40 JGAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCC[C@@H](C(=O)NC4CC4)C3)cc2)c1 58114040 FYGQVNKFEBEPNY-LJQANCHMSA-N 456.564 3.202 0 40 JGAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332033 VSLIIBVHCLRUEB-UHFFFAOYSA-N 488.544 3.224 0 40 JGAB COc1ccccc1NC(=O)NC[C@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O 77263188 JRZLKLYITZFMGZ-GREBRCKQSA-N 453.495 3.329 0 40 JGAB biogenic,in-vitro Cc1cccc(N2CCN(C(=O)CN3CCN(Cc4ccc(Br)s4)CC3)CC2)c1 95469856 OESXMKTVCYWKRM-UHFFFAOYSA-N 477.472 3.285 0 40 JGAB CCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97161422 YYWJGJWGFKSMNR-QHCPKHFHSA-N 459.550 3.019 0 40 JGAB O=C(Nc1ccccc1O)C1CCN([C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 101490817 RLIXVYJGHGKPGP-SFHVURJKSA-N 472.339 3.137 0 40 JGAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1 104283940 FNAKOOKHOQXUFX-LYBIEXDWSA-N 468.575 3.354 0 40 JGAB CCCN(CC1CC1)C(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 199424031 WLPBNWNTFNUDDL-XMMPIXPASA-N 463.578 3.160 0 40 JGAB Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222723132 HJJNPKCOHPEJMP-FQEVSTJZSA-N 473.639 3.401 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223085060 FBDWXFGNFUAOOC-FQEVSTJZSA-N 499.633 3.253 0 40 JGAB CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223151082 QJIJBTXTLZLFAE-DQEYMECFSA-N 476.650 3.243 0 40 JGAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(OC4CCN(C)CC4)cc3)s2)cc1 223319598 VUOORWOXADJVTF-UHFFFAOYSA-N 487.607 3.373 0 40 JGAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223585995 LLIMDDHXTVVBFZ-OAQYLSRUSA-N 489.638 3.185 0 40 JGAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224615599 QTQLNSRIIJISIP-OAQYLSRUSA-N 498.020 3.231 0 40 JGAB Cc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225125448 RLHMGYMLWVPDFO-UHFFFAOYSA-N 452.945 3.110 0 40 JGAB O=c1sc2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc2n1Cc1ccccc1 225284797 HAEUQGHUWIPXOK-KRWDZBQOSA-N 468.556 3.230 0 40 JGAB O=C(NCc1ccc(CN2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225553075 CODBGLCRLMQCJQ-FQEVSTJZSA-N 490.025 3.180 0 40 JGAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc(C(=O)OC)c1 225605224 MFFLLDLZKWZYBC-UHFFFAOYSA-N 476.551 3.062 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2)cc1OC 226010870 RQLOFQUHIYAUNJ-UHFFFAOYSA-N 482.558 3.320 0 40 JGAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)CC1 226037741 NNICEXITGPYVJX-UHFFFAOYSA-N 458.580 3.466 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4sncc4c3)C2)cc1OC 260740198 MBCLRJAMQXHSKV-AWEZNQCLSA-N 461.565 3.353 0 40 JGAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260751028 PJZVBKALJQJSNX-OAQYLSRUSA-N 473.639 3.483 0 40 JGAB COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 409189465 PHDHIAWBKNONGV-VIZOYTHASA-N 478.274 3.137 0 40 JGAB Cn1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)ccc1=O 643562601 WXXLDVWOFHGYGN-UHFFFAOYSA-N 465.594 3.310 0 40 JGAB Cc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Br 710686 CXFTTYUESXHVDU-UHFFFAOYSA-N 464.323 3.414 0 40 JGAB biogenic COc1cc([C@@H]2Oc3ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3O[C@H]2CO)ccc1O 897618 CRPGUMMYQABYES-VPHKFGTKSA-N 466.442 3.392 0 40 JGAB endogenous,in-man O=C1C[C@@H](c2ccc3c(c2)OCO3)N1C1(C(=O)Nc2ccc3c(c2)OCO3)CCSCC1 1412087 XKABIDGTAXTFIS-INIZCTEOSA-N 454.504 3.322 0 40 JGAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 8400810 GMYCOXUBAWTJHB-XDHOZWIPSA-N 450.520 3.114 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1 8723469 ZVJUUHDLUYDFOO-KRWDZBQOSA-N 488.562 3.003 0 40 JGAB C[C@@H](OC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)c1c[nH]c2ccccc12 8938051 VQZNSQYKKKKCKB-OAHLLOKOSA-N 455.474 3.337 0 40 JGAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)NCc1ccccc1 9096368 PXUDOHCDHKLEPF-UHFFFAOYSA-N 483.565 3.275 0 40 JGAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(=O)O)ccc3OC)cc2)cc1 9126896 IXXFMWUNYMTAHE-UHFFFAOYSA-N 456.476 3.455 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccc4ncccc34)CC2=O)cc1 9252724 HFUTVBJJEXZDAB-KRWDZBQOSA-N 466.563 3.257 0 40 JGAB COc1ccc(OC)c(-n2c(=S)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccccc43)c2=O)c1 9353077 MFTINYYBTUCIMQ-FQEVSTJZSA-N 450.520 3.334 0 40 JGAB biogenic CCn1c(CSc2nn(-c3ccccc3)c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9363821 HZKVVWSWMXOXHX-UHFFFAOYSA-N 498.634 3.397 0 40 JGAB Cc1cc(NC(=O)CSc2nc3ccc(N4CCOCC4)cc3c(=O)n2Cc2ccccc2)no1 9434297 WEXPRMRSNVHXHA-UHFFFAOYSA-N 491.573 3.309 0 40 JGAB O=C(CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(O)cc2)CC1 9469823 MCMRVAMHTAEGAK-UHFFFAOYSA-N 472.394 3.106 0 40 JGAB COc1ccccc1N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)CC1 9519438 SFHIXLOISOLTAY-UHFFFAOYSA-N 488.588 3.194 0 40 JGAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 9525974 IPOTXKTYDKWEDP-INIZCTEOSA-N 458.898 3.360 0 40 JGAB Cc1cccc(OCc2nnc(SCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)c1 9606907 OBLQPWRNQHQKHU-GOSISDBHSA-N 473.576 3.269 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 9612656 AYAAWDXLLFLJAQ-LJQANCHMSA-N 491.997 3.316 0 40 JGAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C 9690676 TYVBPWCKGXSIHB-IBGZPJMESA-N 478.611 3.078 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)cc1 9715221 WBPMCHCAUAVWMA-UHFFFAOYSA-N 481.603 3.001 0 40 JGAB COc1cccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 9782299 AAGVKXDLSUBPIC-OAQYLSRUSA-N 480.590 3.438 0 40 JGAB C[C@@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9789149 BRQRFHYEXIMJTM-GOSISDBHSA-N 471.579 3.394 0 40 JGAB Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 9860711 BZVJJEIGJPSBBI-NHCUHLMSSA-N 468.604 3.129 0 40 JGAB COc1ccccc1CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9872311 ZDZDZOKXIGECEH-UHFFFAOYSA-N 450.560 3.415 0 40 JGAB CCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OCC 9883297 OLBFUYPPCGDANO-UHFFFAOYSA-N 466.625 3.305 0 40 JGAB COC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 10542100 UTHZRMFOZBZILK-UHFFFAOYSA-N 450.944 3.190 0 40 JGAB COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C(=O)N1CCC(C)CC1 10543875 QDVQDERLNHRSIN-UHFFFAOYSA-N 492.594 3.072 0 40 JGAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11243697 ZDEYALZKQPVXIG-YRNRMSPPSA-N 471.019 3.367 0 40 JGAB COc1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(Br)cc2)ccc1N1CCCC1=O 11446260 GNWSRLGSBMSESV-CYBMUJFWSA-N 460.328 3.342 0 40 JGAB O=C(NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)c1cccc(Cl)c1 12360425 NZXAKAHRCKZNPV-UHFFFAOYSA-N 492.845 3.300 0 40 JGAB Cc1nn(Cc2noc(C(=O)NCc3ccc(-n4cccc4)cc3)n2)c(C)c1Br 12372212 SVKPXSOCUFVLJH-UHFFFAOYSA-N 455.316 3.414 0 40 JGAB CCOc1cc(/C=C2/SC(=N)N(c3nccs3)C2=O)ccc1OCCN1CCOCC1 12411582 WHLGNMPSQJSTAT-JZULZFIZSA-N 460.581 3.308 0 40 JGAB NC(=O)c1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc(C(N)=O)c1 12549456 WRZDUXZSUKMJNY-UHFFFAOYSA-N 498.634 3.364 0 40 JGAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCN(C[C@H]2CCCO2)CC1 12693048 WVRXUYJUDWABRX-RGFVMQALSA-N 490.025 3.477 0 40 JGAB C[C@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)C(=O)Nc1ccc(C(C)(C)C)cc1 12727357 AYEAEFNYMWDVLD-VBKZILBWSA-N 454.502 3.114 0 40 JGAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N1c2ccccc2C[C@H]1C 12798410 MZIUYTUSHOAPBS-SJORKVTESA-N 474.554 3.136 0 40 JGAB CCCCN(C(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13032054 OGUTWADYZHAFNR-SFHVURJKSA-N 498.653 3.499 0 40 JGAB COc1cc2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2cc1OC 13033540 NFDDUGFXWSOVIH-FQEVSTJZSA-N 482.585 3.046 0 40 JGAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nccnc1-c1nc2ccccc2s1 13116966 AGDBHEBQYWNUMK-UHFFFAOYSA-N 481.559 3.027 0 40 JGAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13121491 QLPKGKSIYKFSCA-UHFFFAOYSA-N 488.569 3.198 0 40 JGAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500396 SVGGPUVIQPXLAR-WPFOTENUSA-N 480.613 3.380 0 40 JGAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)cc1 13501910 ATLVOPZAMXTCAL-JOCHJYFZSA-N 490.626 3.249 0 40 JGAB CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3nc(C3CC3)n12)C[C@H](C)CC4 13502594 FMDAFDSQWGQWHZ-LLVKDONJSA-N 459.597 3.113 0 40 JGAB COc1ccccc1N1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 13505414 NNRAWFCXOJOOIV-HSZRJFAPSA-N 498.653 3.331 0 40 JGAB O=C(OCc1nnnn1-c1ccccc1)c1ccccc1SCc1nnnn1-c1ccccc1 17527597 STPIRQDEGXCITO-UHFFFAOYSA-N 470.518 3.287 0 40 JGAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cn(C)c2ccccc12 20193868 IDMACOVOMRHYFH-UHFFFAOYSA-N 487.582 3.387 0 40 JGAB C[C@H](OC(=O)CCn1cnc2sccc2c1=O)C(=O)Nc1ccc(N2CCCCC2)cc1 21832857 FXFGGEMGIRQVTL-INIZCTEOSA-N 454.552 3.409 0 40 JGAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 22247062 XNRGXJHKEWCWJO-XMMPIXPASA-N 485.556 3.203 0 40 JGAB CCS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1 22533956 GEWCXRVRNLELAX-FQEVSTJZSA-N 464.609 3.197 0 40 JGAB COc1ccc(OC)c(N2C(SCC(=O)Nc3c(C)cccc3C)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640089 PXEDHQBMCYAVNK-PKOBYXMFSA-N 489.619 3.034 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 32778059 WKIRAGREAQTASV-QHCPKHFHSA-N 452.580 3.383 0 40 JGAB NC(=O)C1CCN(CCCCNS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 32916416 FDPAFFNYRGXMEV-UHFFFAOYSA-N 487.247 3.012 0 40 JGAB COC(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)c1 33325648 PMKPYIHAACJCGA-IBGZPJMESA-N 453.520 3.257 0 40 JGAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325727 CFULCEUOWQTSRB-HSZRJFAPSA-N 478.618 3.489 0 40 JGAB COc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38188057 ZLOHVJMGDNZBLM-MOPGFXCFSA-N 469.929 3.438 0 40 JGAB COc1cccc(C(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)c1 38488835 NVLQOWHEKLPQKR-UHFFFAOYSA-N 468.560 3.310 0 40 JGAB COc1cc(-c2noc(Cn3ncn4nc(-c5ccc(C)cc5C)cc4c3=O)n2)cc(OC)c1OC 49004329 NFPPZPWHEYWYGO-UHFFFAOYSA-N 488.504 3.299 0 40 JGAB COc1ccc(OC)c(C(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3sccc32)c1 57486210 KMYOHXBJHNEDOC-UHFFFAOYSA-N 450.516 3.482 0 40 JGAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103513853 LLKWBMLQXGVDFS-CJRSTVEYSA-N 451.482 3.457 0 40 JGAB CCc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)N(C(C)C)C(C)C)c2=O)cc1 105764831 MKVOVRSSQKAMSW-JBXCLGDYSA-N 456.652 3.342 0 40 JGAB C[C@@H](NC(=O)CN1CCc2sccc2[C@H]1c1ccccc1)c1ccc(S(N)(=O)=O)cc1 108973643 IEHSDVCMAIWWJW-WAIKUNEKSA-N 455.605 3.220 0 40 JGAB COc1ccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 222536635 XFJSGDHSPDFMIC-OAHLLOKOSA-N 452.960 3.421 0 40 JGAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222698415 PIPSVRQIKUZONM-HNNXBMFYSA-N 486.421 3.231 0 40 JGAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223273286 WRSXIEGFXLHLRS-SCTDSRPQSA-N 480.392 3.188 0 40 JGAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223341818 VLTLMTIRDMIPNB-LJQANCHMSA-N 486.421 3.313 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223788423 IUZZSOLWEDZMKI-INIZCTEOSA-N 483.993 3.107 0 40 JGAB CCc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 223883876 VNASJWAFAMGFIT-KRWDZBQOSA-N 466.625 3.076 0 40 JGAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Cl 224192250 WKGPWZNGGOLGBZ-UHFFFAOYSA-N 454.951 3.383 0 40 JGAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225018628 LQMPZQBKFRDEOR-FQEVSTJZSA-N 489.638 3.022 0 40 JGAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cccc(OC)c1)S(C)(=O)=O 225116682 DIMZLNCHGRHVHD-KRWDZBQOSA-N 463.581 3.275 0 40 JGAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225432708 QNXOFKNATCSRSQ-QHCPKHFHSA-N 473.639 3.137 0 40 JGAB COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1OCC(=O)Nc1ccccc1 408550012 CMNUEAFRXXSZSX-XSFVSMFZSA-N 495.557 3.371 0 40 JGAB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408652240 FZURABOAHLGJDN-GOSISDBHSA-N 468.506 3.185 0 40 JGAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1OC 409061845 IXZGFUZAIVMICT-WSBKAMHLSA-O 464.929 3.373 0 40 JGAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c(C)c1 409140783 IOZVNJGTIAVZKX-UHFFFAOYSA-N 455.536 3.231 0 40 JGAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 624047 SUAUTOHHKABDNU-JCAJYURWSA-N 484.961 3.079 0 40 JGAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc2c1 1224739 WIMRTASIZIPQIW-RDPSFJRHSA-N 456.550 3.463 0 40 JGAB O=C(CSc1nnnn1-c1ccccc1)Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O 2341672 JTXNEBMASZBIGN-INIZCTEOSA-N 457.519 3.096 0 40 JGAB C[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C1 3165453 ZICDFSXBQFNQBM-GJZGRUSLSA-N 467.547 3.191 0 40 JGAB in-vitro COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1ccccc1 3352103 MFDRGQOICCWGQZ-UHFFFAOYSA-N 466.515 3.242 0 40 JGAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)NC(=O)NC1CCCC1 8735292 QSLGNUYEZCXFEO-UHFFFAOYSA-N 456.616 3.173 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(Cl)cc2)cc1OC 9355972 VBMXBTAOUXMPKR-UHFFFAOYSA-N 464.927 3.462 0 40 JGAB CC[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1 9412192 IZDVJCBVXZREDN-NRFANRHFSA-N 457.596 3.440 0 40 JGAB CCOCCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2ccccc2c1=O 9472917 WVVFWQMNMNKIDI-UHFFFAOYSA-N 485.606 3.291 0 40 JGAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1 9508098 PIQPGIBDSFUGBW-UHFFFAOYSA-N 464.507 3.244 0 40 JGAB O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519390 LMBXIMJNCFCJEX-UHFFFAOYSA-N 475.423 3.220 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@@H]2COc3ccccc3O2)c1 9544477 OSZOECFGBSSZKH-QHCPKHFHSA-N 473.595 3.486 0 40 JGAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1Cc1cccs1 9790347 USOBXXNJCOGXED-UHFFFAOYSA-N 459.593 3.044 0 40 JGAB CCOc1ccc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1S(=O)(=O)N1CCCC1 9952900 ZTECLLCLKKOEFS-UHFFFAOYSA-N 490.607 3.486 0 40 JGAB Cc1cn2c3c(=O)n(CCCNc4ccc(F)cc4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1 10048980 UJHCRKJLBCHDDJ-UHFFFAOYSA-N 464.476 3.227 0 40 JGAB CCc1ccc(-n2c(S[C@@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1 10088974 DWHJBAMMWJYYNS-PXNSSMCTSA-N 499.658 3.464 0 40 JGAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O 10332466 SEYLBDRTJCEYLY-UHFFFAOYSA-N 488.031 3.229 0 40 JGAB CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cc2ccccc2o1 10675286 MAVGLNOCCKZNBW-UHFFFAOYSA-N 457.537 3.089 0 40 JGAB CC(C)(C)c1cc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)n(-c2ccccc2)n1 11317582 IEFYIXHEZOANTF-UHFFFAOYSA-N 455.536 3.369 0 40 JGAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 12528437 VCNKKUIILSXGBG-IBGZPJMESA-N 483.874 3.424 0 40 JGAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)c1 12609518 YUSYRLIATYQJMG-SFHVURJKSA-N 462.641 3.062 0 40 JGAB CN(c1ccc(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)cc1)S(C)(=O)=O 12676346 GGGJQUHYOVDMAT-UHFFFAOYSA-N 497.602 3.404 0 40 JGAB COc1cc2ncn(CCCC(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)c(=O)c2cc1OC 12708008 SEAPPDWNFUEYNP-OAHLLOKOSA-N 463.490 3.490 0 40 JGAB Cc1ccc(OCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(Br)c1 12758810 VAXASGCCGRVRSJ-OAHLLOKOSA-N 474.355 3.359 0 40 JGAB CN(Cc1ccc(Br)cc1)C(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1 12770232 MQJJTDYUGJQUTF-UHFFFAOYSA-N 460.372 3.464 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN(c3ncccn3)C2)sc2c1CCCC2 12813562 HVNNIJNFGGUQDT-JKSUJKDBSA-N 486.594 3.380 0 40 JGAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 12814878 IFNWWWFLUXTRSB-UHFFFAOYSA-N 462.579 3.450 0 40 JGAB Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1 12905991 VQYLMCLNCXVKJL-HXUWFJFHSA-N 455.580 3.157 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)CC2)cc1 12986092 PTVDODOHPVNRPY-HSZRJFAPSA-N 488.606 3.477 0 40 JGAB COc1ccc(C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1S(=O)(=O)N1CCCC[C@H]1C 13000907 UOQLUEYLGCLOLB-CQSZACIVSA-N 457.556 3.101 0 40 JGAB Cc1cccc(CN2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1 13128668 TVQISUZQWCTDDX-MUUNZHRXSA-N 470.573 3.260 0 40 JGAB COc1ccc([C@H](c2nnnn2Cc2ccco2)N2CCN(c3ccccc3OC)CC2)cc1OC 13505089 RBYINAXJQAMIEI-RUZDIDTESA-N 490.564 3.252 0 40 JGAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)n1 13948206 GBJVKCKHAVWUSH-UHFFFAOYSA-N 489.398 3.211 0 40 JGAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2 14019579 VWUKEVHEZPAMED-VWLOTQADSA-N 458.518 3.460 0 40 JGAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)COc2ccc(Cl)c3ccccc23)CC1 14201023 DBWANCQSOVSSOX-UHFFFAOYSA-N 477.970 3.400 0 40 JGAB Cc1nc(-c2ccc(CNC(=O)c3sccc3S(=O)(=O)N3CCOCC3)s2)cs1 14241455 DJGQDYNSTPQWHJ-UHFFFAOYSA-N 469.635 3.192 0 40 JGAB CCCCN(C(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1c(N)n(CCCC)c(=O)[nH]c1=O 15586378 BCZXPOAZJBETEC-FQEVSTJZSA-N 467.570 3.016 0 40 JGAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)NCc1ccc2c(c1)OCO2 15673610 UHKQALQXROCWTI-PMACEKPBSA-N 463.534 3.457 0 40 JGAB biogenic,in-vitro Cc1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1I 15757097 LWSWGWTZGYWYOZ-UHFFFAOYSA-N 475.286 3.488 0 40 JGAB CSCC[C@H]1N[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 15958624 GZXPTFUWONXIAV-MVOHMCPASA-N 455.624 3.500 0 40 JGAB biogenic CC[C@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 15959454 UJDWMJUPHRWHSD-TXQZXFLYSA-N 469.623 3.074 0 40 JGAB biogenic CCCn1c(SCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)n[nH]c1=O 16045573 IAWDYHFMZRDIQR-HXUWFJFHSA-N 451.552 3.460 0 40 JGAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1 16194824 GLUVKNCZTYWDLM-UHFFFAOYSA-N 490.578 3.453 0 40 JGAB CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCCC2)c2ccccc21 16957089 OYCLBRCVRZTYLI-JWGURIENSA-N 498.580 3.218 0 40 JGAB COc1cccc(-c2cc(C(=O)NCc3ccncc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1 16992903 LNKAKXFWBJBANI-IBGZPJMESA-N 491.573 3.100 0 40 JGAB CCOC(=O)[C@@]1(CC)N[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 19500696 UOKRRCFUXFRXEA-LFYAFONDSA-N 496.560 3.183 0 40 JGAB Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 19940817 VHOGTHZVCVWKSG-OZXSUGGESA-N 499.619 3.222 0 40 JGAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC 20007486 UDRUABMZTAAVDV-NRFANRHFSA-N 498.601 3.227 0 40 JGAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(C(N)=O)CC3)c2c1 20381736 GOLCVHPMSOZMMA-UHFFFAOYSA-N 469.563 3.177 0 40 JGAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 20418409 ASPBQSRGOOUGLM-ZDUSSCGKSA-N 497.857 3.342 0 40 JGAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 21524220 IGCCDHOJTFTOQF-OAHLLOKOSA-N 460.533 3.004 0 40 JGAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 22010472 YESHBJHWZKXWCG-GOSISDBHSA-N 489.605 3.418 0 40 JGAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22357001 VEDPEDNPNSTQSH-UHFFFAOYSA-N 496.558 3.453 0 40 JGAB O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 22678128 QEPVJYNTECNMOY-UHFFFAOYSA-N 458.521 3.441 0 40 JGAB Cc1nc(SCC(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)c(C(N)=O)c(C)c1C 23298172 VURUXRSBAURIFQ-UHFFFAOYSA-N 491.635 3.348 0 40 JGAB CCN(C(=O)[C@H](C)OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C1CCCCC1 24164035 KPGCQRRUIDLWAH-WNSKOXEYSA-N 461.584 3.103 0 40 JGAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ncc(Br)s1 25424983 GECMUAYUNKLDOC-AWEZNQCLSA-N 474.764 3.495 0 40 JGAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1S(=O)(=O)NC(C)C 26987492 XMEYSDCSZZYCKZ-UHFFFAOYSA-N 454.932 3.449 0 40 JGAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1 36359709 IQLYOTIZBNEQLG-DHIUTWEWSA-N 463.559 3.486 0 40 JGAB CCn1cc(CN2CCN(C(=O)c3cc(-c4ccc(OC)cc4)nc4onc(C)c34)CC2)cn1 36614096 FNTMYHBPEDJGLQ-UHFFFAOYSA-N 460.538 3.381 0 40 JGAB CCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 40058462 HUWJZAFSEABCLD-OAHLLOKOSA-N 496.372 3.390 0 40 JGAB CCOc1ccc(CCNC(=O)Cn2c(=O)n([C@@H](C)CC)c(=O)c3ccccc32)cc1OCC 44840538 ZQDQTOWBMVOVFR-SFHVURJKSA-N 467.566 3.291 0 40 JGAB CCc1nc(CN2CCN(C(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)CC2)cs1 48289847 BBWKPMLGWDMCCD-UHFFFAOYSA-N 485.075 3.347 0 40 JGAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)Nc1cc(C(=O)NCCN(C)C)ccc1Cl 58154288 SHQSJMZRFXFJTD-HXUWFJFHSA-N 462.953 3.164 0 40 JGAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1C 64986314 UAPCAICPDKLJKY-QHCPKHFHSA-N 496.541 3.385 0 40 JGAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)c1OC 67218212 HHZDYQMLBNYMAR-UHFFFAOYSA-N 479.558 3.164 0 40 JGAB C[C@@H]1[C@@H](NC(=O)NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)CCC[C@H]1C 104869336 DZKJMWLDNYXTHX-LLDVTBCESA-N 459.572 3.070 0 40 JGAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 138768765 CAAMVQGLQMXLIR-UHFFFAOYSA-N 450.826 3.419 0 40 JGAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cc(Cl)cc(Cl)c2)C1 139084696 UKFYMSWYWAJEKV-IINYFYTJSA-N 450.326 3.378 0 40 JGAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222692871 ZSZAJOYRQMVNPO-SFHVURJKSA-N 477.602 3.232 0 40 JGAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222963523 ILMHOKKGOZZOEE-SFHVURJKSA-N 480.030 3.440 0 40 JGAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Cl 223711225 ZYZCWWKPGJDTBH-UHFFFAOYSA-N 468.856 3.459 0 40 JGAB COc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223900213 JIQUUCACQBFVQM-UHFFFAOYSA-N 458.511 3.225 0 40 JGAB COc1cccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 224050092 DJLQTNCBYXBGFT-UHFFFAOYSA-N 454.976 3.398 0 40 JGAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224772209 WBUWVSZWSKIZPT-QGZVFWFLSA-N 450.004 3.407 0 40 JGAB COc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccccc2)cc1OC 224819426 XVSRPEDVTDZPFD-UHFFFAOYSA-N 480.593 3.111 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 225372428 KXXOSHGKJBHUBJ-UHFFFAOYSA-N 450.995 3.107 0 40 JGAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225567155 ILWPUXSERKDRFB-UHFFFAOYSA-N 453.520 3.246 0 40 JGAB O=C1CO[C@]2(CCCN(Cc3ccnc(N4CCCCC4)n3)CC2)CN1c1ccc(F)cc1 257200471 ADMBGNVQYVSQNX-VWLOTQADSA-N 453.562 3.394 0 40 JGAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CCN3CCCC3=O)C[C@H]21 257250696 JNPYUJFOJQGUKR-DCSNJQJVSA-N 470.566 3.154 0 40 JGAB COCCN1C(=O)C[C@@H](C(=O)N(CCc2cccc(OC)c2)CC(=O)O)[C@@H]1c1ccccc1Cl 257325877 WUUXJPFJJVRZHT-YKSBVNFPSA-N 488.968 3.041 0 40 JGAB CCc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260876831 MWZLTMFSWQAOFN-GOSISDBHSA-N 477.602 3.096 0 40 JGAB C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260920120 FQSLPSZLQQGVDI-OLZOCXBDSA-N 493.434 3.429 0 40 JGAB COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260970795 MKTKDRUUQWBSOV-LJQANCHMSA-N 489.638 3.102 0 40 JGAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)c3)C(=O)[C@H]21 408641723 MHRYBPXHYZLMJH-ZNMLIKKZSA-N 458.514 3.342 0 40 JGAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c1 408642792 FFELPDAUCBVTGD-CQSZACIVSA-N 462.296 3.245 0 40 JGAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)C2CCCCC2)cc1OC 409003613 IGGKDUKZKGMBAR-UHFFFAOYSA-N 460.596 3.386 0 40 JGAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409191772 MXMQKMIMVWRDRO-UHFFFAOYSA-N 453.520 3.141 0 40 JGAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1 409260506 RGZVBLSPNXRKMF-UHFFFAOYSA-N 483.993 3.141 0 40 JGAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1cc(C)cn1 585275082 VXROJWZZAXETDB-MHZLTWQESA-N 481.593 3.230 0 40 JGAB O=C(Nn1c(SCC2CCC2)nc2ccsc2c1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 2298164313 VQRMXTJQZHJHHO-KRWDZBQOSA-N 468.604 3.469 0 40 JGAB COc1cccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1 798863 NOIZMQLOKZJBBN-UHFFFAOYSA-N 456.955 3.436 0 40 JGAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 924122 NJHJVMHYKJGPSA-UHFFFAOYSA-N 456.656 3.432 0 40 JGAB COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)cc1 1339609 QIKPQEZZLGTDCB-UHFFFAOYSA-N 468.517 3.186 0 40 JGAB COc1cc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(O)n2)cc1Cl 2692092 WGLZYWVBELRCQO-UHFFFAOYSA-N 495.966 3.416 0 40 JGAB O=C(O)CCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CCC(=O)O)cc3)nc2)cc1 3144057 QNSNIQUVTXJQKX-UHFFFAOYSA-N 462.462 3.417 0 40 JGAB O=C(Nc1ccc(I)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 3272045 KOKMDLBUQDCMLX-UHFFFAOYSA-N 476.361 3.392 0 40 JGAB COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(I)cc1 3274216 WWSHCLRBMHPQJJ-UHFFFAOYSA-N 455.248 3.251 0 40 JGAB O=c1c(NS(=O)(=O)c2cccs2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 3841371 FBBRRZCXVGYLEG-DLBZAZTESA-N 459.568 3.469 0 40 JGAB biogenic,in-vitro Cc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c(C)c1 6141999 GYLLYXGZSVCOLG-QGZVFWFLSA-N 456.549 3.305 0 40 JGAB C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)C1 6283160 BWICEMGISGMMBC-OSPHWJPCSA-N 472.549 3.155 0 40 JGAB CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)c3ccc(OC)c(OC)c3)cc21 8594606 VDNNZWMGPWGWHL-UHFFFAOYSA-N 480.565 3.463 0 40 JGAB Cc1ccc(Nc2nc(COC(=O)[C@@H](C)NC3=NS(=O)(=O)c4ccccc43)cs2)cc1 8826218 OLNAVIQTCCARLN-CQSZACIVSA-N 456.549 3.366 0 40 JGAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl 9094959 PPRDJYPVCMTKQL-UHFFFAOYSA-N 467.975 3.282 0 40 JGAB O=C(Nc1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 9208762 QRFQMJZQDBXLGL-GOSISDBHSA-N 478.546 3.082 0 40 JGAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2cc(C)cc(C)c2)cc1 9254459 ZSFZKHCIUUPIFO-UHFFFAOYSA-N 467.547 3.481 0 40 JGAB COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)sc(C)c1C 9284217 QIBRKTQJNFHYEH-UHFFFAOYSA-N 496.497 3.336 0 40 JGAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 9328089 KTYTWWNZPHDGIE-UHFFFAOYSA-N 468.564 3.094 0 40 JGAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(NC(=O)c2ccco2)cc1 9338988 FJAFBMUDFLQVPC-UHFFFAOYSA-N 462.506 3.079 0 40 JGAB O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccc(F)cc1F 9419014 SHYINKPUOYPRJO-UHFFFAOYSA-N 462.884 3.143 0 40 JGAB CC[C@H](C)N(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 9546782 XNXRGLUGFGRCBZ-DZGCQCFKSA-N 454.643 3.248 0 40 JGAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 9596330 FMVDOLHGLRXRMN-UHFFFAOYSA-N 485.009 3.275 0 40 JGAB O=C(/C=C/c1nc2ccccc2o1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9672567 PXVPYGCOEXFXSF-ZHACJKMWSA-N 496.589 3.491 0 40 JGAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 9699928 VLZRIWTZSYENPU-UHFFFAOYSA-N 458.511 3.373 0 40 JGAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1 9726839 VTMFROONCIFKIJ-GYHWCHFESA-N 493.582 3.177 0 40 JGAB COc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9746290 AMOKIOPYMDKQIV-FQEVSTJZSA-N 487.622 3.309 0 40 JGAB Cc1cccc(NC(SCC(=O)Nc2ccccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974121 HKMUGLMNCGOFCT-UHFFFAOYSA-N 452.536 3.349 0 40 JGAB COc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(C)cc3)o2)cc(OC)c1OC 10218505 KFDPVRCCMWYPOE-UHFFFAOYSA-N 475.523 3.263 0 40 JGAB Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O 11694147 BVHYVACSYPAONO-UHFFFAOYSA-N 455.580 3.394 0 40 JGAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)ccc21 12180452 BTTODKQCNVKEBV-UHFFFAOYSA-N 465.597 3.247 0 40 JGAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1 12474225 UQQVZSOLSQEYTC-NRFANRHFSA-N 493.589 3.285 0 40 JGAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1 12485724 JHDGQFXZNGZXLM-RDGATRHJSA-N 493.535 3.214 0 40 JGAB 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COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c1 20833796 GGKKUSWSPIXTKB-UHFFFAOYSA-N 470.547 3.388 0 40 JGAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl 22128330 GEOGQLUGEAIYJS-UHFFFAOYSA-N 461.927 3.342 0 40 JGAB COc1ccc(-c2nc(C(=O)NC[C@@H]3CN(Cc4ccccc4)CCO3)cs2)cc1OC 22609655 DNONEVGKRNDFOR-LJQANCHMSA-N 453.564 3.458 0 40 JGAB CC(C)Cn1cnc2c1c(=O)n(C[C@@H](O)COc1cccc3ccccc13)c(=O)n2CC(C)C 25052081 CNFSSRGLFCMQMG-HXUWFJFHSA-N 464.566 3.265 0 40 JGAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)N2CCOCC2)cc1 25479888 WUBNLDRYVATLPT-DEOSSOPVSA-N 479.577 3.141 0 40 JGAB Nc1nc(CN2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)nc2ccccc12 29862807 ZVBGNOSQCXLOHD-UHFFFAOYSA-N 450.593 3.284 0 40 JGAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccc(F)cc4)CC3)c2c1 31819851 YKUFKWOGRLZITA-HSZRJFAPSA-N 468.485 3.058 0 40 JGAB COc1cc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCCC4)sc32)cc(OC)c1 32615528 YHBDYSWAWWIFHI-UHFFFAOYSA-N 481.534 3.369 0 40 JGAB C[C@@H](C(=O)NC[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 32664796 RJDKVWGWIFVFFF-HOTGVXAUSA-N 456.033 3.016 0 40 JGAB CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2cc(S(N)(=O)=O)ccc21 32672211 SKNJGUSNYRLFOY-UHFFFAOYSA-N 484.607 3.237 0 40 JGAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1 34870784 XWMSVXUXTDYBCP-HUUCEWRRSA-N 452.960 3.423 0 40 JGAB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 35385143 NDVWGWAQDJHHRO-OODISRMCSA-N 492.510 3.366 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1C 35432652 ARHKZYSUZJDCCB-UHFFFAOYSA-N 476.396 3.166 0 40 JGAB CCCn1c(=O)n(CC(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)c2ccccc21 40012173 ISFIMIYJANCWJF-XSFVSMFZSA-N 482.537 3.205 0 40 JGAB COc1cccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2OC)c1 41089531 FXRREDZHRYQJBP-UHFFFAOYSA-N 463.446 3.222 0 40 JGAB CCOc1ccc(-n2ccn3c(S[C@H](C)C(=O)Nc4ccc(OC)cc4)nnc3c2=O)cc1 46047933 AJMGGPFFAUFJLA-OAHLLOKOSA-N 465.535 3.407 0 40 JGAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 49717264 OIDDGULDAIZMGC-PBQROFAYSA-N 463.921 3.282 0 40 JGAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1 57050743 ITXSMSFNUDYIEN-UHFFFAOYSA-N 454.502 3.253 0 40 JGAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)N3CCN(Cc4ccccc4)CC3)c2=O)c1 67218261 VMWGAUVYKNVPOX-UHFFFAOYSA-N 488.613 3.175 0 40 JGAB CCCN1CCc2nc(SCC(=O)Nc3cc(Cl)c(OC)cc3OC)nc(O)c2C1 67291808 SYDSMYHIPWMWLY-UHFFFAOYSA-N 452.964 3.352 0 40 JGAB O=C(CSC1=CN=c2[nH]c3ccccc3c2=NN1)Nc1ncc(Cc2ccc(F)cc2)s1 101244574 AKPPOYFRUSVRFP-UHFFFAOYSA-N 464.551 3.283 0 40 JGAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(SCC(C)C)s3)s2)c1 222596694 SMQZUCCYUWJDJA-UHFFFAOYSA-N 470.627 3.499 0 40 JGAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 223703651 LJTRRDDKXCUGIJ-SFTDATJTSA-N 495.513 3.274 0 40 JGAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223716609 LFJYBZRZPFWGTM-INIZCTEOSA-N 455.942 3.270 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)s1 224184484 FOZDDQUMSAXLHU-UHFFFAOYSA-N 481.021 3.116 0 40 JGAB Cc1cccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C 224399138 VAQWCLUDWZAPFI-FQEVSTJZSA-N 460.596 3.441 0 40 JGAB COC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1C 224656901 PLZWUGOAOSJLFB-UHFFFAOYSA-N 460.552 3.146 0 40 JGAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225050398 QNAJZKANJZRDDP-NRFANRHFSA-N 473.639 3.055 0 40 JGAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)s1 225210145 ZGRYVVKUSYDKAS-UHFFFAOYSA-N 454.521 3.462 0 40 JGAB CCCSc1nnc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)s1 225454787 WFHXYQAFSYFVRZ-UHFFFAOYSA-N 454.521 3.464 0 40 JGAB COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC 226072129 LLEBVPZNKKZDTH-UHFFFAOYSA-N 476.595 3.080 0 40 JGAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 229928406 PUFMKGQDADJRKF-BILGYAHESA-N 482.508 3.149 0 40 JGAB 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Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 4388802 HDYKSGDSTLIGMB-ASPBEGMCSA-N 469.607 3.163 0 40 JGAB COc1ccc2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCCC3)c(=O)[nH]c2c1 6282818 KJEBQTOFEILCRL-NRFANRHFSA-N 452.559 3.037 0 40 JGAB COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCC[C@@H](C)C3)c(=O)[nH]c2cc1OC 6283143 WUQILMWXGHLPNV-QRQCRPRQSA-N 452.559 3.468 0 40 JGAB CCS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 8586855 CIIVTFLGZTUPJY-UHFFFAOYSA-N 467.513 3.380 0 40 JGAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2=O)cc1 8965932 YOYMQEUGROBNSS-DEOSSOPVSA-N 466.494 3.206 0 40 JGAB CCCc1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191088 PAMOSYKJTPZGMA-KRWDZBQOSA-N 455.584 3.029 0 40 JGAB O=C(COC(=O)c1cccc(-n2cnnn2)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 9253947 FMKVTTBLPIPBAR-UHFFFAOYSA-N 465.473 3.311 0 40 JGAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CONC(=N)c2ccccc2Cl)ccc1C 9425373 PEKCQLPARYSFAC-UHFFFAOYSA-N 452.964 3.164 0 40 JGAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 9468774 BRFMMNABFIHLMJ-UHFFFAOYSA-N 454.460 3.240 0 40 JGAB COc1ccc(CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C2CC2)cc1 9502336 FCRJGHBUIXUIMT-UHFFFAOYSA-N 464.971 3.174 0 40 JGAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 9525939 JVOAZPSHPVGQAW-MRXNPFEDSA-N 458.898 3.442 0 40 JGAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12 9633501 GRUWJNQCXZBNCQ-UHFFFAOYSA-N 495.513 3.454 0 40 JGAB CCCCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9640168 BNTNETZEAPEUDU-LJQANCHMSA-N 451.633 3.396 0 40 JGAB CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2cc(S(N)(=O)=O)ccc21 9669989 UVWKTPKYXXBVBU-CQSZACIVSA-N 464.613 3.304 0 40 JGAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)c1 9730498 AAAIFUNLLBPYRA-UHFFFAOYSA-N 492.395 3.378 0 40 JGAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1S[C@H]1CCS(=O)(=O)C1 9812983 WLMUTJYNFWZZRJ-ZDUSSCGKSA-N 490.628 3.500 0 40 JGAB 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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2OCC(F)(F)F)cc1 12541950 WIFXHDXCNYOJII-UHFFFAOYSA-N 466.503 3.459 0 40 JGAB Cn1cnc2c1c(=O)n(CCCSc1ncnc3scc(-c4ccccc4)c13)c(=O)n2C 12578110 QDHKMWVJHNTNMT-UHFFFAOYSA-N 464.576 3.288 0 40 JGAB COc1ccc([C@@H](CNC(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)c2c[nH]c3ccccc23)cc1 12635850 YWVOHEIHWSTPNQ-RLWLMLJZSA-N 484.556 3.178 0 40 JGAB O=C(CN1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1)Nc1ccc2c(c1)OCO2 12644631 UXMGRNUEHNVQRX-UHFFFAOYSA-N 454.571 3.086 0 40 JGAB CC(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)Oc2ccccc21 12681002 OMJVVYBVLJEDQU-DEOSSOPVSA-N 473.485 3.098 0 40 JGAB CC(C)n1ncc2cc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cnc21 12782007 UBHMBYSXPNCMSD-HZPDHXFCSA-N 457.556 3.062 0 40 JGAB CCOc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12847109 JUADOUPLRXZENS-UHFFFAOYSA-N 472.607 3.170 0 40 JGAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2n[nH]c(N)n2)sc2c1CCN(Cc1ccccc1)C2 13057747 CPMFGMQIXHGMDP-ZDUSSCGKSA-N 486.623 3.303 0 40 JGAB 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C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCCN1CCOCC1 19894391 PFPSRLROKVEJIU-OAHLLOKOSA-N 454.518 3.482 0 40 JGAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC 20017843 UAXKSCFMDVYCSI-HNNXBMFYSA-N 450.532 3.121 0 40 JGAB COc1ccc(CN2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(C)cc34)CC2)c(OC)c1OC 20730563 JLHXDWMBSDFHRS-JOCHJYFZSA-N 453.539 3.446 0 40 JGAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(Cl)c(C)c4)CC3)n2)cc1 22603947 FPIWTTKSQDFRRP-UHFFFAOYSA-N 456.930 3.430 0 40 JGAB CC1CCN([C@@H](CNC(=O)c2ccc(CCNS(C)(=O)=O)s2)c2cccs2)CC1 22681152 GMEWXWPXWTYFEF-KRWDZBQOSA-N 455.671 3.104 0 40 JGAB Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)c12 24600964 DTGZSJKOFLQLEO-UHFFFAOYSA-N 451.914 3.227 0 40 JGAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)CC2)no1 24826931 AYVSRCBJSIMCDC-UHFFFAOYSA-N 484.560 3.291 0 40 JGAB COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 25402774 AJVQGEAWFAMELS-UHFFFAOYSA-N 459.612 3.182 0 40 JGAB 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CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 224661183 YZUMQCBEUBXCLZ-OAQYLSRUSA-N 473.639 3.485 0 40 JGAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224782267 UNIIDDMPBNDSPK-UHFFFAOYSA-N 467.547 3.176 0 40 JGAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 248158467 FKVIXTHPPDJASZ-QLDGJZPUSA-N 454.324 3.030 0 40 JGAB NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccc(-n3cnnc3)c2)C1 257219790 DIDHMYKZDMDSDD-MHZLTWQESA-N 451.530 3.495 0 40 JGAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)CC3CCOCC3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257263120 LOMXIWQUEGWRKG-KAHCWPQKSA-N 486.584 3.148 0 40 JGAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CC(C)(C)CC(=O)O)C[C@@H](Oc2ccc(F)c(F)c2)[C@@H]1O 257288229 PTKZIZYHYHTTED-ZLSIYFNSSA-N 490.547 3.353 0 40 JGAB O=C(CC(=O)c1cnc(NS(=O)(=O)c2ccccc2)nc1)c1ccc(Br)cc1 408527567 BZPOPBGCQJXQGU-UHFFFAOYSA-N 460.309 3.496 0 40 JGAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1C 408597777 YDBDVIDHRLGNDJ-UHFFFAOYSA-N 485.650 3.370 0 40 JGAB CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1 409055369 LBDZGSFKIQOJGV-UHFFFAOYSA-N 487.622 3.103 0 40 JGAB C[C@@]1(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)CC=CCC1 2055746236 DKOHJADHUCUXTK-KWTBFXGESA-N 459.594 3.402 0 40 JGAB CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1 849902 QHGPNFAAHQSQPI-YKUCYRFJSA-N 453.450 3.247 0 40 JGAB O=C(OCc1cccc(COC(=O)[C@H]2COc3ccccc3O2)c1)[C@H]1COc2ccccc2O1 2644177 ODAJUSOANNHIAB-DNQXCXABSA-N 462.454 3.453 0 40 JGAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC 3439511 YSOOCXCPAYJGDH-UHFFFAOYSA-N 458.536 3.090 0 40 JGAB COc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135726 PRUFGCWIELLGBM-UHFFFAOYSA-N 468.579 3.416 0 40 JGAB COc1ccc(Cn2nnnc2[C@H](C(C)C)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6301347 UDSQSBZWMGXIEP-VWLOTQADSA-N 490.608 3.380 0 40 JGAB COc1cc([C@@H]2OCCn3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 8995035 ZZDLTVWFMVQDDF-QFIPXVFZSA-N 467.909 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COc1cc2c(cc1OC)CN(C(=O)c1ccc(C)c(S(=O)(=O)N3CCCCC3)c1)CC2 12729942 IVJWNJRQYAAODR-UHFFFAOYSA-N 458.580 3.385 0 40 JGAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)C[C@@H](C)O1 12771625 FQQNBLYTAPTOPA-GASCZTMLSA-N 467.385 3.428 0 40 JGAB CCOc1ccc(OCCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 12924538 QNJOSJSLGSEQIQ-UHFFFAOYSA-N 451.500 3.271 0 40 JGAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCc1nnc(C(=O)NCc2ccc(C)cc2)s1 13011573 DEQDEYDAJHPPDN-IBGZPJMESA-N 498.630 3.371 0 40 JGAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccccc2)cc1 13116211 AGQKYWCWWVCKTG-UHFFFAOYSA-N 488.573 3.374 0 40 JGAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)ccc1NC(C)=O 13129114 ALNHPNJSCWXSLR-IYBDPMFKSA-N 495.623 3.406 0 40 JGAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 13500360 FATCYLSSTNKCGW-DEOSSOPVSA-N 489.580 3.181 0 40 JGAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507203 DHQLGTQWFAVGEG-HSZRJFAPSA-N 464.497 3.377 0 40 JGAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 13572369 ZZNVCFPYHQHOGD-VFNWDXQASA-N 460.509 3.069 0 40 JGAB COc1ccc(NC(=O)CN[C@@H](C)c2cccc3ccccc23)cc1S(=O)(=O)N1CCOCC1 14160842 HHUTVKDUDSUJGF-SFHVURJKSA-N 483.590 3.159 0 40 JGAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@@H]1c1nnc2ccccn12 14241357 HYAZOGNUFIBZSI-JOCHJYFZSA-N 473.558 3.458 0 40 JGAB Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)n2n1 14803854 ZROWQQVBHIHRJL-AWEZNQCLSA-N 484.607 3.264 0 40 JGAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 16790414 YHJYSTXLMNPSIG-LJQANCHMSA-N 489.557 3.003 0 40 JGAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2ccc(Cl)c(Cl)c2)cc1C 18955888 GNBFISKYYYMIAM-BEFAXECRSA-N 458.363 3.478 0 40 JGAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 19592420 GHCROGJSNHEZNU-YGWSKSRPSA-N 462.452 3.483 0 40 JGAB COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1 20084028 DHORARCZIWJSPG-QHCPKHFHSA-N 491.571 3.329 0 40 JGAB O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 20105630 LUGGYTKILAALEH-UHFFFAOYSA-N 458.971 3.243 0 40 JGAB CCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 20768690 UKNYBWGJBIJYIU-UHFFFAOYSA-N 473.016 3.392 0 40 JGAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)[C@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O 21986513 FAYBZSOZQDRROT-ZMVGRULKSA-N 497.588 3.231 0 40 JGAB CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 22358512 GIRDEJAMMKEPSB-GOSISDBHSA-N 494.617 3.441 0 40 JGAB COc1ccc(COC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC 22573339 VTKKCNOAWJNBFN-HXUWFJFHSA-N 454.489 3.422 0 40 JGAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22792490 HAZNWHOHGGNCLZ-HXUWFJFHSA-N 473.017 3.200 0 40 JGAB O=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1sc2ccccc2c1Cl 23935676 BQTQWFOTVPDMKU-UHFFFAOYSA-N 471.966 3.358 0 40 JGAB COC(=O)C1=C(CN(C)CC(=O)Nc2ccc(F)cc2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 31245844 JRCAGTLRBUOBCC-HSZRJFAPSA-N 466.513 3.052 0 40 JGAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3nc4ccccc4nc3C)CC2=O)cc1 32672163 MAKWALQNKNQFNC-GOSISDBHSA-N 496.589 3.065 0 40 JGAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cc(-c3ccccc3)on2)CC1 32745318 FVEWWPIFRKSYEF-UHFFFAOYSA-N 484.530 3.272 0 40 JGAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(CN2C(=O)CNC2=O)c1 32901065 YCUQAKUARFREPE-UHFFFAOYSA-N 461.547 3.006 0 40 JGAB Cc1sc2ncn(CCC(=O)N[C@@H](C)CCN3CCN(c4ccccc4)CC3)c(=O)c2c1C 32916676 KBFHDJIXHWVLIE-SFHVURJKSA-N 467.639 3.182 0 40 JGAB CC[C@H](C)NC(=O)CN1C(=O)N(CC(=O)N[C@@H](C)CC)[C@](CC)(c2ccc(Cl)cc2)C1=O 35453050 ZCWMBCPPYYSFAF-PBPSECFOSA-N 464.994 3.039 0 40 JGAB O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ncccn3)CC1)cn2Cc1ccccc1 36353579 NIWXHIAOUYYYBG-QHCPKHFHSA-N 471.517 3.126 0 40 JGAB COc1ccc(C(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)cc1OC 38488838 PUKGLYDLRCJQAV-UHFFFAOYSA-N 498.586 3.318 0 40 JGAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)nc23)c1 49008439 LSFWBQDXMKOZDR-UHFFFAOYSA-N 488.273 3.232 0 40 JGAB CCOC(=O)c1ccn(-c2cccc(NC(=O)CNC(=O)c3cc(-c4ccccc4)on3)c2)n1 58152379 XIQQMTUPGRLVFP-UHFFFAOYSA-N 459.462 3.073 0 40 JGAB CC(C)Cn1c(N)c(-c2csc(Cc3cn4cc(Cl)cc(Cl)c4n3)n2)c(=O)n(C)c1=O 62613513 XTDLIYFBPVDZIH-UHFFFAOYSA-N 479.393 3.454 0 40 JGAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(OC)c1 64985297 SKZNXALUTKOZIZ-JOCHJYFZSA-N 454.504 3.299 0 40 JGAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3cccc(C)c3C)CC2)cc1C 89686689 KKBYGPGGWWYVTQ-UHFFFAOYSA-N 457.596 3.076 0 40 JGAB CC[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 98063927 ITCQHRIEONFPRW-ZWKOTPCHSA-N 470.522 3.138 0 40 JGAB COc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 104570899 LAERGBHLUDJDET-JOCHJYFZSA-N 458.470 3.084 0 40 JGAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc1 223053445 RHCVXDVIOGELJK-QAPCUYQASA-N 481.553 3.028 0 40 JGAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224282992 QWDAOXUKEUDNAO-OAQYLSRUSA-N 496.029 3.058 0 40 JGAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224653938 LSWDVQSVHCEERQ-INIZCTEOSA-N 483.993 3.187 0 40 JGAB COc1ccc(CNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC 224679236 ONQPEJWRRHPJAV-UHFFFAOYSA-N 485.400 3.329 0 40 JGAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225050159 PFSXUWDSLCHFQT-OAQYLSRUSA-N 473.639 3.055 0 40 JGAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225502260 AASAIBSTQWRNJY-NZQKXSOJSA-N 473.639 3.483 0 40 JGAB CCOC(=O)[C@]1(CC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245230565 UOKRRCFUXFRXEA-RSOWOKRSSA-N 496.560 3.183 0 40 JGAB CCN(CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 257223209 DWJFFGYGPJIFEJ-QFIPXVFZSA-N 477.609 3.330 0 40 JGAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Br)cc1 408616721 BHPSDGADRIBOJI-UHFFFAOYSA-N 494.411 3.480 0 40 JGAB Cc1cccc(N2CCN(C(=O)CN(Cc3ccc(Br)cc3)S(C)(=O)=O)CC2)c1C 408618859 GOJRPXOEEBACEH-UHFFFAOYSA-N 494.455 3.176 0 40 JGAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc(Cl)c1Cl 408670448 PZTAOQHOOMBVPN-LLVKDONJSA-N 484.723 3.322 0 40 JGAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC 409163862 YUSRIGXCGZTLJN-QGMBQPNBSA-N 472.475 3.116 0 40 JGAB O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 409202142 PFVCLNPYLJOBIT-VIZOYTHASA-N 482.251 3.127 0 40 JGAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)cc2)cc1OC 409205905 QSOCCVIACKJUCR-UHFFFAOYSA-N 488.537 3.381 0 40 JGAB Cc1ccc(C)c(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3N=CNN32)c1 409369857 GLYONIUHFPJIEA-QGZVFWFLSA-N 470.327 3.259 0 40 JGAB CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)CC1 409412146 SAHCZTJBBFHACI-UHFFFAOYSA-N 459.568 3.327 0 40 JGAB COc1c2c(cc3c1[C@@H](Cc1ccc(NC(=O)c4ccc(C)n(C)c4=O)cc1)N(C)CC3)OCO2 524730796 XMSSEDAHCGEDIH-OAQYLSRUSA-N 475.545 3.455 0 40 JGAB biogenic Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cn(C)cn3)CCO2)ccc1Cl 585283331 DLOYBAXHHPDYHH-DEOSSOPVSA-N 474.989 3.075 0 40 JGAB COc1cc([C@@H](CC(=O)NC[C@H](c2cccs2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 604404256 AGFXSLXNSBDFHU-IAGOWNOFSA-N 472.563 3.371 0 40 JGAB biogenic